nwout file for Id=63275 bylaska@archive.emsl.pnl.gov:chemdb2/62/39/nwchemarrows.out-434540-2021-10-16-12:37:28 argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS scratch_dir /home/bylaska/Projects/Work/RUNARROWS ######################### START NWCHEM INPUT DECK - NWJOB 126566 ######################## # # NWChemJobId: 6100be490d0c901edd9e068b # # NWChem Input Generation (tnt_submit5) - The current time is Tue Jul 27 19:17:32 2021 # - adding tag osmiles:O=N(=O)C1=[CH](C)C(=C(C(=C1)N(=O)=O)O)N(=O)=O:osmiles to input deck. # # - pubchem_synonyms = [''] # # - queue_number = 126566 # - mformula = C7H6N3O7 # - name = O=N(=O)C1=CC(=C(C(=[CH]1C)N(=O)=O)O)N(=O)=O # - smiles = O=N(=O)C1=[CH](C)C(=C(C(=C1)N(=O)=O)O)N(=O)=O # - csmiles = O=N(=O)C1=[CH](C)C(=C(C(=C1)N(=O)=O)O)N(=O)=O # - InChI = InChI=1S/C7H6N3O7/c1-3-4(8(12)13)2-5(9(14)15)7(11)6(3)10(16)17/h2-3,11H,1H3 # - InChIKey = JBPAENFRWQXIHN-UHFFFAOYSA-N # - pubchem_cid = # - pubchem_smiles = # - pubchem_iupac = # - pubchem_synonym0 = # - theory = dft # - pspw4 = False # - paw = False # - xc = b3lyp # - basis = default # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = b3lyp # - basis_property = default # - basisHZ_property = default # - type = ovcb # - solvation_type = COSMO # - charge = -1 # - mult = 1 # - babel gen. xyz = True # - cactus gen. xyz = False # - bonds rotated = False # - machine = Shirky # - emailresults = # # - twirl webpage = TwirlMol Link # - image webpage = GIF Image Link # - nmrdb webpage = 1H NMR prediction # - nmrdb webpage = 13C NMR prediction # - nmrdb webpage = COSY prediction # - nmrdb webpage = HSQC/HMBC prediction # # # # O H O # # # # | | | | | # | | | | | # | | | | | # | | | | | # | # | # N __ N # __ __ __/ \__ _ ___ # ___/ __ \__ ___/ __ \__ _/ ___ \_ # ___/ \_ __/ __/ \__ __/ \_ # O \_/ __/ \___/ H O # | _/ | # | | # | | | # | | | | # | | | | H # | | | | # | | | | __ # | | | | __/ # | __ | | _/ # |_ \__ ______________|/ # _/ \__ \__ __/\ \ # __/ \___ \_ __/ \ \ # __/ \__ __/ \ \ # O \__/ \ \ # | \ \ # | \ \ # | # | H H # | | # | | # | | # # # H N # # _/ \_ # _/ _/ \_ \_ # / _/ \_ \ # O / \ O # # # # # title "swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1" #machinejob:Shirky #vtag= osmiles:O=N(=O)C1=[CH](C)C(=C(C(=C1)N(=O)=O)O)N(=O)=O:osmiles echo start dft-b3lyp-126566 memory 1900 mb charge -1 geometry units angstroms print xyz noautosym O 2.64211 -1.27503 0.97202 N 1.96899 -0.27563 0.69815 O 0.80778 -0.29804 0.26796 C 2.59404 1.05150 0.90753 C 1.85328 2.25263 0.63324 H 0.75847 2.14245 0.79997 C 1.81194 2.42514 -0.99807 C 2.40402 3.48044 1.16356 C 3.71198 3.53725 1.68670 C 4.43861 2.34273 1.77676 C 3.89214 1.09959 1.43141 N 5.79009 2.35012 2.31075 O 6.64752 2.97804 1.67745 O 5.99277 1.65355 3.31459 O 4.29727 4.67978 2.15862 N 1.53752 4.68024 1.21193 O 2.04841 5.73733 1.60659 O 0.35724 4.55628 0.85906 H 1.32802 1.55406 -1.44904 H 2.83236 2.52814 -1.38186 H 1.22450 3.31009 -1.26041 H 4.46743 0.18920 1.60195 H 3.70835 5.45980 2.05726 end basis "ao basis" cartesian print C library "6-311++G(2d,2p)" H library "6-311++G(2d,2p)" N library "6-311++G(2d,2p)" O library "6-311++G(2d,2p)" end dft direct noio grid nodisk mult 1 xc b3lyp iterations 5001 end driver; default; maxiter 50; clear; end task dft optimize ignore task dft freq numerical unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 1.576000 2.126000 1.576000 1.635000 1.635000 1.172000 2.096000 1.635000 1.635000 1.635000 1.635000 2.126000 1.576000 1.576000 1.576000 2.126000 1.576000 1.576000 1.172000 1.172000 1.172000 1.172000 1.172000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Orbital vectors dft-b3lyp-126566.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 63 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-b3lyp-126566.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 64 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 126566 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2018 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = arrow4 program = /home/bylaska/bin/nwchem date = Fri Oct 15 06:06:04 2021 compiled = Thu_Oct_18_13:57:08_2018 source = /home/bylaska/nwchem-releases/nwchem-new nwchem branch = Development nwchem revision = N/A ga revision = 5.6.5 use scalapack = F input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw prefix = dft-b3lyp-126566. data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-126566.db status = startup nproc = 32 time left = -1s Memory information ------------------ heap = 62259198 doubles = 475.0 Mbytes stack = 62259195 doubles = 475.0 Mbytes global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) total = 249036793 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /home/bylaska/Projects/Work/RUNARROWS 0 scratch = /home/bylaska/Projects/Work/RUNARROWS NWChem Input Module ------------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 ---------------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) ------ auto-z ------ no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.44569952 -3.70589248 -0.27894624 2 N 7.0000 -1.11881952 -2.70649248 -0.55281624 3 O 8.0000 -2.28002952 -2.72890248 -0.98300624 4 C 6.0000 -0.49376952 -1.37936248 -0.34343624 5 C 6.0000 -1.23452952 -0.17823248 -0.61772624 6 H 1.0000 -2.32933952 -0.28841248 -0.45099624 7 C 6.0000 -1.27586952 -0.00572248 -2.24903624 8 C 6.0000 -0.68378952 1.04957752 -0.08740624 9 C 6.0000 0.62417048 1.10638752 0.43573376 10 C 6.0000 1.35080048 -0.08813248 0.52579376 11 C 6.0000 0.80433048 -1.33127248 0.18044376 12 N 7.0000 2.70228048 -0.08074248 1.05978376 13 O 8.0000 3.55971048 0.54717752 0.42648376 14 O 8.0000 2.90496048 -0.77731248 2.06362376 15 O 8.0000 1.20946048 2.24891752 0.90765376 16 N 7.0000 -1.55028952 2.24937752 -0.03903624 17 O 8.0000 -1.03939952 3.30646752 0.35562376 18 O 8.0000 -2.73056952 2.12541752 -0.39190624 19 H 1.0000 -1.75978952 -0.87680248 -2.70000624 20 H 1.0000 -0.25544952 0.09727752 -2.63282624 21 H 1.0000 -1.86330952 0.87922752 -2.51137624 22 H 1.0000 1.37962048 -2.24166248 0.35098376 23 H 1.0000 0.62054048 3.02893752 0.80629376 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1260.2676539563 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0000000000 -0.0000000000 0.0000000000 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.23568 2 Stretch 2 3 1.23854 3 Stretch 2 4 1.48182 4 Stretch 4 5 1.43759 5 Stretch 4 11 1.40065 6 Stretch 5 6 1.11290 7 Stretch 5 7 1.64093 8 Stretch 5 8 1.44640 9 Stretch 7 19 1.09377 10 Stretch 7 20 1.09506 11 Stretch 7 21 1.09410 12 Stretch 8 9 1.40984 13 Stretch 8 16 1.48077 14 Stretch 9 10 1.40106 15 Stretch 9 15 1.36772 16 Stretch 10 11 1.40118 17 Stretch 10 12 1.45317 18 Stretch 11 22 1.09035 19 Stretch 12 13 1.23715 20 Stretch 12 14 1.23854 21 Stretch 15 23 0.98261 22 Stretch 16 17 1.23863 23 Stretch 16 18 1.23812 24 Bend 1 2 3 124.96501 25 Bend 1 2 4 117.59777 26 Bend 2 4 5 120.26381 27 Bend 2 4 11 118.32853 28 Bend 3 2 4 117.43611 29 Bend 4 5 6 113.30336 30 Bend 4 5 7 106.88781 31 Bend 4 5 8 116.30120 32 Bend 4 11 10 118.95359 33 Bend 4 11 22 121.25343 34 Bend 5 4 11 121.34751 35 Bend 5 7 19 109.71321 36 Bend 5 7 20 109.56231 37 Bend 5 7 21 109.69010 38 Bend 5 8 9 121.56761 39 Bend 5 8 16 118.48752 40 Bend 6 5 7 97.73331 41 Bend 6 5 8 113.80892 42 Bend 7 5 8 106.54991 43 Bend 8 9 10 118.07615 44 Bend 8 9 15 123.96595 45 Bend 8 16 17 117.42235 46 Bend 8 16 18 117.86559 47 Bend 9 8 16 119.87503 48 Bend 9 10 11 122.56852 49 Bend 9 10 12 120.10725 50 Bend 9 15 23 111.78063 51 Bend 10 9 15 117.91050 52 Bend 10 11 22 119.76578 53 Bend 10 12 13 117.32547 54 Bend 10 12 14 116.56192 55 Bend 11 10 12 117.24514 56 Bend 13 12 14 125.93986 57 Bend 17 16 18 124.71188 58 Bend 19 7 20 110.04032 59 Bend 19 7 21 107.92368 60 Bend 20 7 21 109.88946 61 Torsion 1 2 4 5 -178.74295 62 Torsion 1 2 4 11 -1.52541 63 Torsion 2 4 5 6 30.73591 64 Torsion 2 4 5 7 -75.75634 65 Torsion 2 4 5 8 165.41995 66 Torsion 2 4 11 10 -172.83650 67 Torsion 2 4 11 22 5.26206 68 Torsion 3 2 4 5 0.89280 69 Torsion 3 2 4 11 178.11034 70 Torsion 4 5 7 19 59.53233 71 Torsion 4 5 7 20 -61.37411 72 Torsion 4 5 7 21 177.92004 73 Torsion 4 5 8 9 11.99896 74 Torsion 4 5 8 16 -164.95700 75 Torsion 4 11 10 9 3.52479 76 Torsion 4 11 10 12 -179.70987 77 Torsion 5 4 11 10 4.34946 78 Torsion 5 4 11 22 -177.55198 79 Torsion 5 8 9 10 -4.84440 80 Torsion 5 8 9 15 177.71650 81 Torsion 5 8 16 17 -176.45473 82 Torsion 5 8 16 18 3.68892 83 Torsion 6 5 4 11 -146.39615 84 Torsion 6 5 7 19 -57.75478 85 Torsion 6 5 7 20 -178.66122 86 Torsion 6 5 7 21 60.63292 87 Torsion 6 5 8 9 146.45927 88 Torsion 6 5 8 16 -30.49669 89 Torsion 7 5 4 11 107.11160 90 Torsion 7 5 8 9 -107.00850 91 Torsion 7 5 8 16 76.03554 92 Torsion 8 5 4 11 -11.71211 93 Torsion 8 5 7 19 -175.48789 94 Torsion 8 5 7 20 63.60567 95 Torsion 8 5 7 21 -57.10018 96 Torsion 8 9 10 11 -3.24733 97 Torsion 8 9 10 12 -179.92296 98 Torsion 8 9 15 23 -2.14138 99 Torsion 9 8 16 17 6.53628 100 Torsion 9 8 16 18 -173.32006 101 Torsion 9 10 11 22 -174.60266 102 Torsion 9 10 12 13 -64.03778 103 Torsion 9 10 12 14 120.45198 104 Torsion 10 9 8 16 172.07008 105 Torsion 10 9 15 23 -179.58443 106 Torsion 11 10 9 15 174.34926 107 Torsion 11 10 12 13 119.11326 108 Torsion 11 10 12 14 -56.39699 109 Torsion 12 10 9 15 -2.32637 110 Torsion 12 10 11 22 2.16269 111 Torsion 15 9 8 16 -5.36903 XYZ format geometry ------------------- 23 geometry O -0.44569952 -3.70589248 -0.27894624 N -1.11881952 -2.70649248 -0.55281624 O -2.28002952 -2.72890248 -0.98300624 C -0.49376952 -1.37936248 -0.34343624 C -1.23452952 -0.17823248 -0.61772624 H -2.32933952 -0.28841248 -0.45099624 C -1.27586952 -0.00572248 -2.24903624 C -0.68378952 1.04957752 -0.08740624 C 0.62417048 1.10638752 0.43573376 C 1.35080048 -0.08813248 0.52579376 C 0.80433048 -1.33127248 0.18044376 N 2.70228048 -0.08074248 1.05978376 O 3.55971048 0.54717752 0.42648376 O 2.90496048 -0.77731248 2.06362376 O 1.20946048 2.24891752 0.90765376 N -1.55028952 2.24937752 -0.03903624 O -1.03939952 3.30646752 0.35562376 O -2.73056952 2.12541752 -0.39190624 H -1.75978952 -0.87680248 -2.70000624 H -0.25544952 0.09727752 -2.63282624 H -1.86330952 0.87922752 -2.51137624 H 1.37962048 -2.24166248 0.35098376 H 0.62054048 3.02893752 0.80629376 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 N | 1 O | 2.33509 | 1.23568 3 O | 2 N | 2.34050 | 1.23854 4 C | 2 N | 2.80024 | 1.48182 5 C | 4 C | 2.71666 | 1.43759 6 H | 5 C | 2.10308 | 1.11290 7 C | 5 C | 3.10090 | 1.64093 8 C | 5 C | 2.73330 | 1.44640 9 C | 8 C | 2.66422 | 1.40984 10 C | 9 C | 2.64763 | 1.40106 11 C | 4 C | 2.64685 | 1.40065 11 C | 10 C | 2.64784 | 1.40118 12 N | 10 C | 2.74609 | 1.45317 13 O | 12 N | 2.33787 | 1.23715 14 O | 12 N | 2.34050 | 1.23854 15 O | 9 C | 2.58461 | 1.36772 16 N | 8 C | 2.79825 | 1.48077 17 O | 16 N | 2.34067 | 1.23863 18 O | 16 N | 2.33971 | 1.23812 19 H | 7 C | 2.06693 | 1.09377 20 H | 7 C | 2.06937 | 1.09506 21 H | 7 C | 2.06754 | 1.09410 22 H | 11 C | 2.06045 | 1.09035 23 H | 15 O | 1.85687 | 0.98261 ------------------------------------------------------------------------------ number of included internuclear distances: 23 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 1 O | 2 N | 3 O | 124.97 1 O | 2 N | 4 C | 117.60 3 O | 2 N | 4 C | 117.44 2 N | 4 C | 5 C | 120.26 2 N | 4 C | 11 C | 118.33 5 C | 4 C | 11 C | 121.35 4 C | 5 C | 6 H | 113.30 4 C | 5 C | 7 C | 106.89 4 C | 5 C | 8 C | 116.30 6 H | 5 C | 7 C | 97.73 6 H | 5 C | 8 C | 113.81 7 C | 5 C | 8 C | 106.55 5 C | 7 C | 19 H | 109.71 5 C | 7 C | 20 H | 109.56 5 C | 7 C | 21 H | 109.69 19 H | 7 C | 20 H | 110.04 19 H | 7 C | 21 H | 107.92 20 H | 7 C | 21 H | 109.89 5 C | 8 C | 9 C | 121.57 5 C | 8 C | 16 N | 118.49 9 C | 8 C | 16 N | 119.88 8 C | 9 C | 10 C | 118.08 8 C | 9 C | 15 O | 123.97 10 C | 9 C | 15 O | 117.91 9 C | 10 C | 11 C | 122.57 9 C | 10 C | 12 N | 120.11 11 C | 10 C | 12 N | 117.25 4 C | 11 C | 10 C | 118.95 4 C | 11 C | 22 H | 121.25 10 C | 11 C | 22 H | 119.77 10 C | 12 N | 13 O | 117.33 10 C | 12 N | 14 O | 116.56 13 O | 12 N | 14 O | 125.94 9 C | 15 O | 23 H | 111.78 8 C | 16 N | 17 O | 117.42 8 C | 16 N | 18 O | 117.87 17 O | 16 N | 18 O | 124.71 ------------------------------------------------------------------------------ number of included internuclear angles: 37 ============================================================================== warning:::::::::::::: from_nwchemrc NWCHEM_BASIS_LIBRARY set to: but file does not exist ! using compiled in library Basis "ao basis" -> "" (cartesian) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 4.56324000E+03 0.001967 1 S 6.82024000E+02 0.015231 1 S 1.54973000E+02 0.076127 1 S 4.44553000E+01 0.260801 1 S 1.30290000E+01 0.616462 1 S 1.82773000E+00 0.221006 2 S 2.09642000E+01 0.114660 2 S 4.80331000E+00 0.919999 2 S 1.45933000E+00 -0.003031 3 P 2.09642000E+01 0.040249 3 P 4.80331000E+00 0.237594 3 P 1.45933000E+00 0.815854 4 S 4.83456000E-01 1.000000 5 P 4.83456000E-01 1.000000 6 S 1.45585000E-01 1.000000 7 P 1.45585000E-01 1.000000 8 S 4.38000000E-02 1.000000 9 P 4.38000000E-02 1.000000 10 D 1.25200000E+00 1.000000 11 D 3.13000000E-01 1.000000 H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 3.38650000E+01 0.025494 1 S 5.09479000E+00 0.190373 1 S 1.15879000E+00 0.852161 2 S 3.25840000E-01 1.000000 3 S 1.02741000E-01 1.000000 4 S 3.60000000E-02 1.000000 5 P 1.50000000E+00 1.000000 6 P 3.75000000E-01 1.000000 N (Nitrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 6.29348000E+03 0.001970 1 S 9.49044000E+02 0.014961 1 S 2.18776000E+02 0.073501 1 S 6.36916000E+01 0.248937 1 S 1.88282000E+01 0.602460 1 S 2.72023000E+00 0.256202 2 S 3.06331000E+01 0.111906 2 S 7.02614000E+00 0.921666 2 S 2.11205000E+00 -0.002569 3 P 3.06331000E+01 0.038312 3 P 7.02614000E+00 0.237403 3 P 2.11205000E+00 0.817592 4 S 6.84009000E-01 1.000000 5 P 6.84009000E-01 1.000000 6 S 2.00878000E-01 1.000000 7 P 2.00878000E-01 1.000000 8 S 6.39000000E-02 1.000000 9 P 6.39000000E-02 1.000000 10 D 1.82600000E+00 1.000000 11 D 4.56500000E-01 1.000000 O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 8.58850000E+03 0.001895 1 S 1.29723000E+03 0.014386 1 S 2.99296000E+02 0.070732 1 S 8.73771000E+01 0.240001 1 S 2.56789000E+01 0.594797 1 S 3.74004000E+00 0.280802 2 S 4.21175000E+01 0.113889 2 S 9.62837000E+00 0.920811 2 S 2.85332000E+00 -0.003274 3 P 4.21175000E+01 0.036511 3 P 9.62837000E+00 0.237153 3 P 2.85332000E+00 0.819702 4 S 9.05661000E-01 1.000000 5 P 9.05661000E-01 1.000000 6 S 2.55611000E-01 1.000000 7 P 2.55611000E-01 1.000000 8 S 8.45000000E-02 1.000000 9 P 8.45000000E-02 1.000000 10 D 2.58400000E+00 1.000000 11 D 6.46000000E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Deleted DRIVER restart files NWChem Geometry Optimization ---------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 no constraints, skipping 0.0000000000000000 maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 rms cartesian step threshold (xrms) = 0.001200 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 5.0D-06 maximum number of steps (nptopt) = 50 initial hessian option (inhess) = 0 line search option (linopt) = 1 hessian update option (modupd) = 1 saddle point option (modsad) = 0 initial eigen-mode to follow (moddir) = 0 initial variable to follow (vardir) = 0 follow first negative mode (firstneg) = T apply conjugacy (opcg) = F source of zmatrix = autoz ------------------- Energy Minimization ------------------- Names of Z-matrix variables 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 Variables with the same non-blank name are constrained to be equal Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.44569952 -3.70589248 -0.27894624 2 N 7.0000 -1.11881952 -2.70649248 -0.55281624 3 O 8.0000 -2.28002952 -2.72890248 -0.98300624 4 C 6.0000 -0.49376952 -1.37936248 -0.34343624 5 C 6.0000 -1.23452952 -0.17823248 -0.61772624 6 H 1.0000 -2.32933952 -0.28841248 -0.45099624 7 C 6.0000 -1.27586952 -0.00572248 -2.24903624 8 C 6.0000 -0.68378952 1.04957752 -0.08740624 9 C 6.0000 0.62417048 1.10638752 0.43573376 10 C 6.0000 1.35080048 -0.08813248 0.52579376 11 C 6.0000 0.80433048 -1.33127248 0.18044376 12 N 7.0000 2.70228048 -0.08074248 1.05978376 13 O 8.0000 3.55971048 0.54717752 0.42648376 14 O 8.0000 2.90496048 -0.77731248 2.06362376 15 O 8.0000 1.20946048 2.24891752 0.90765376 16 N 7.0000 -1.55028952 2.24937752 -0.03903624 17 O 8.0000 -1.03939952 3.30646752 0.35562376 18 O 8.0000 -2.73056952 2.12541752 -0.39190624 19 H 1.0000 -1.75978952 -0.87680248 -2.70000624 20 H 1.0000 -0.25544952 0.09727752 -2.63282624 21 H 1.0000 -1.86330952 0.87922752 -2.51137624 22 H 1.0000 1.37962048 -2.24166248 0.35098376 23 H 1.0000 0.62054048 3.02893752 0.80629376 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1260.2676539563 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0000000000 -0.0000000000 0.0000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 19.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 17.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 5.23603E-07 Largest S eigenvalue : 4.85381E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 5.24D-07 7.82D-07 1.42D-06 1.55D-06 4.07D-06 4.85D-06 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -953.05113817 Renormalizing density from 125.00 to 126 Non-variational initial energy ------------------------------ Total energy = -966.852285 1-e energy = -3842.551112 2-e energy = 1615.431174 HOMO = 0.026831 LUMO = 0.112762 Time after variat. SCF: 81.0 Time prior to 1st pass: 81.0 Grid integrated density: 125.994927394035 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -959.6488946271 -2.22D+03 1.93D+01 1.09D+01 171.6 d= 0,ls=0.0,diis 2 -953.9630932351 5.69D+00 2.42D+00 5.26D+01 276.2 d= 0,ls=0.0,diis 3 -957.6386959577 -3.68D+00 1.60D+00 1.54D+01 380.9 d= 0,ls=0.0,diis 4 -958.9214618553 -1.28D+00 1.42D+00 7.68D+00 488.8 d= 0,ls=0.0,diis 5 -959.1573418959 -2.36D-01 1.66D+01 6.50D+00 594.9 d= 0,ls=0.0,diis 6 -961.0405616172 -1.88D+00 7.28D-02 2.20D+00 685.9 d= 0,ls=0.0,diis 7 -961.1857345969 -1.45D-01 4.04D-03 8.49D-01 773.2 d= 0,ls=0.0,diis 8 -961.2565851884 -7.09D-02 1.49D-03 2.04D-01 860.3 Resetting Diis d= 0,ls=0.0,diis 9 -961.2726461212 -1.61D-02 5.02D-04 4.21D-02 948.7 d= 0,ls=0.0,diis 10 -961.2751782017 -2.53D-03 6.19D-04 2.03D-02 1035.7 d= 0,ls=0.0,diis 11 -961.2608663599 1.43D-02 4.34D-04 1.70D-01 1127.1 d= 0,ls=0.0,diis 12 -961.2770118876 -1.61D-02 5.35D-05 1.86D-03 1215.2 d= 0,ls=0.0,diis 13 -961.2771893600 -1.77D-04 1.47D-05 4.40D-05 1304.3 d= 0,ls=0.0,diis 14 -961.2771922873 -2.93D-06 5.78D-06 1.59D-05 1392.6 d= 0,ls=0.0,diis 15 -961.2771936476 -1.36D-06 3.13D-06 2.93D-06 1482.0 d= 0,ls=0.0,diis 16 -961.2771938931 -2.45D-07 9.99D-07 3.60D-07 1570.8 Total DFT energy = -961.277193893092 One electron energy = -3834.761611229627 Coulomb energy = 1734.356758873089 Exchange-Corr. energy = -121.139995492861 Nuclear repulsion energy = 1260.267653956308 Numeric. integr. density = 125.999957012221 Total iterative time = 1489.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.906316D+01 MO Center= 1.2D+00, 2.2D+00, 9.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552738 15 O s 389 0.463121 15 O s 397 0.047025 15 O s 223 0.035495 9 C s 194 -0.029008 8 C s 252 -0.026862 10 C s Vector 2 Occ=2.000000D+00 E=-1.905707D+01 MO Center= 2.9D+00, -7.8D-01, 2.1D+00, r^2= 1.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552573 14 O s 360 0.463227 14 O s 372 -0.047479 14 O s 368 0.042377 14 O s 314 0.025973 12 N s Vector 3 Occ=2.000000D+00 E=-1.905667D+01 MO Center= 3.6D+00, 5.5D-01, 4.3D-01, r^2= 1.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552574 13 O s 331 0.463224 13 O s 343 -0.046974 13 O s 339 0.042937 13 O s 314 0.028713 12 N s Vector 4 Occ=2.000000D+00 E=-1.904275D+01 MO Center= -1.0D+00, 3.3D+00, 3.6D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552703 17 O s 447 0.463180 17 O s 459 -0.061737 17 O s 455 0.048171 17 O s 430 0.046633 16 N s Vector 5 Occ=2.000000D+00 E=-1.904003D+01 MO Center= -2.7D+00, 2.1D+00, -3.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552701 18 O s 476 0.463232 18 O s 488 -0.057542 18 O s 484 0.046339 18 O s 430 0.041064 16 N s 431 -0.027404 16 N px Vector 6 Occ=2.000000D+00 E=-1.903597D+01 MO Center= -2.3D+00, -2.7D+00, -9.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552702 3 O s 60 0.463231 3 O s 72 -0.059776 3 O s 68 0.046079 3 O s 43 0.043489 2 N s 44 -0.030470 2 N px Vector 7 Occ=2.000000D+00 E=-1.903130D+01 MO Center= -4.5D-01, -3.7D+00, -2.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552698 1 O s 2 0.463246 1 O s 14 -0.057870 1 O s 10 0.045122 1 O s 43 0.044678 2 N s Vector 8 Occ=2.000000D+00 E=-1.444496D+01 MO Center= 2.7D+00, -8.1D-02, 1.1D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559281 12 N s 302 0.457654 12 N s 310 0.049336 12 N s Vector 9 Occ=2.000000D+00 E=-1.443330D+01 MO Center= -1.6D+00, 2.2D+00, -3.9D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559298 16 N s 418 0.457653 16 N s 426 0.052171 16 N s Vector 10 Occ=2.000000D+00 E=-1.442741D+01 MO Center= -1.1D+00, -2.7D+00, -5.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559292 2 N s 31 0.457677 2 N s 39 0.053488 2 N s Vector 11 Occ=2.000000D+00 E=-1.017505D+01 MO Center= 6.2D-01, 1.1D+00, 4.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565335 9 C s 215 0.452719 9 C s 223 0.038751 9 C s 219 0.037613 9 C s Vector 12 Occ=2.000000D+00 E=-1.011821D+01 MO Center= 1.3D+00, -8.9D-02, 5.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.564895 10 C s 244 0.452153 10 C s 252 0.062335 10 C s 248 0.033521 10 C s 314 -0.029015 12 N s 266 -0.026043 10 C dxx Vector 13 Occ=2.000000D+00 E=-1.011769D+01 MO Center= -6.8D-01, 1.0D+00, -8.7D-02, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565151 8 C s 186 0.452398 8 C s 194 0.053425 8 C s 190 0.032812 8 C s 430 -0.026426 16 N s Vector 14 Occ=2.000000D+00 E=-1.011490D+01 MO Center= -4.9D-01, -1.4D+00, -3.4D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.564714 4 C s 89 0.452078 4 C s 97 0.064082 4 C s 43 -0.032642 2 N s 93 0.030468 4 C s Vector 15 Occ=2.000000D+00 E=-1.010861D+01 MO Center= 8.0D-01, -1.3D+00, 1.8D-01, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564462 11 C s 273 0.452080 11 C s 277 0.038877 11 C s 281 0.030269 11 C s 194 0.029110 8 C s Vector 16 Occ=2.000000D+00 E=-1.009547D+01 MO Center= -1.2D+00, -1.8D-01, -6.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565277 5 C s 118 0.452434 5 C s 122 0.037515 5 C s 126 0.035028 5 C s 252 0.025402 10 C s Vector 17 Occ=2.000000D+00 E=-1.005992D+01 MO Center= -1.3D+00, -5.7D-03, -2.2D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565210 7 C s 157 0.453031 7 C s 165 0.063708 7 C s 161 0.029875 7 C s Vector 18 Occ=2.000000D+00 E=-1.115047D+00 MO Center= 3.0D+00, -1.0D-01, 1.1D+00, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.391514 12 N s 335 0.266493 13 O s 364 0.267132 14 O s 310 0.171577 12 N s 339 0.155450 13 O s 368 0.156179 14 O s 314 0.144462 12 N s 302 -0.139772 12 N s 257 -0.110016 10 C px 301 -0.092520 12 N s Vector 19 Occ=2.000000D+00 E=-1.104532D+00 MO Center= -1.7D+00, 2.5D+00, -1.4D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.386077 16 N s 451 0.275609 17 O s 480 0.257995 18 O s 455 0.169203 17 O s 426 0.159369 16 N s 484 0.153230 18 O s 418 -0.138165 16 N s 430 0.117585 16 N s 447 -0.094790 17 O s 417 -0.091458 16 N s Vector 20 Occ=2.000000D+00 E=-1.096104D+00 MO Center= -1.2D+00, -3.0D+00, -5.9D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.390953 2 N s 64 0.267762 3 O s 6 0.265687 1 O s 10 0.158698 1 O s 68 0.158654 3 O s 39 0.152824 2 N s 31 -0.139140 2 N s 43 0.104626 2 N s 30 -0.092113 2 N s 60 -0.091999 3 O s Vector 21 Occ=2.000000D+00 E=-9.681918D-01 MO Center= 8.0D-01, 2.1D+00, 7.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.478489 15 O s 397 0.356277 15 O s 223 0.167184 9 C s 389 -0.163642 15 O s 219 0.135947 9 C s 252 -0.118310 10 C s 480 -0.111433 18 O s 388 -0.105998 15 O s 194 -0.100206 8 C s 225 -0.100660 9 C py Vector 22 Occ=2.000000D+00 E=-9.457859D-01 MO Center= 3.0D+00, -7.3D-02, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 335 0.361483 13 O s 364 -0.357395 14 O s 339 0.244688 13 O s 368 -0.243434 14 O s 309 -0.152444 12 N pz 308 0.124230 12 N py 331 -0.122337 13 O s 360 0.121044 14 O s 305 -0.107087 12 N pz 304 0.087438 12 N py Vector 23 Occ=2.000000D+00 E=-9.339405D-01 MO Center= -1.5D+00, 2.5D+00, 3.8D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.343400 17 O s 480 -0.341084 18 O s 455 0.271963 17 O s 484 -0.262917 18 O s 423 0.151744 16 N px 393 -0.144276 15 O s 447 -0.118355 17 O s 476 0.117218 18 O s 397 -0.108436 15 O s 424 0.108368 16 N py Vector 24 Occ=2.000000D+00 E=-9.269731D-01 MO Center= -1.3D+00, -3.0D+00, -6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.356049 1 O s 64 -0.356211 3 O s 68 -0.269616 3 O s 10 0.267099 1 O s 36 0.173343 2 N px 2 -0.122038 1 O s 32 0.121548 2 N px 60 0.122127 3 O s 37 -0.092514 2 N py 1 -0.079054 1 O s Vector 25 Occ=2.000000D+00 E=-7.862931D-01 MO Center= 1.2D-01, -1.5D-01, 2.3D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.219862 10 C s 93 0.204132 4 C s 277 0.194695 11 C s 122 0.192489 5 C s 190 0.185872 8 C s 219 0.157395 9 C s 393 -0.105767 15 O s 281 0.082494 11 C s 244 -0.081404 10 C s 397 -0.075824 15 O s Vector 26 Occ=2.000000D+00 E=-7.214039D-01 MO Center= 5.9D-01, 7.8D-02, 2.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.271164 10 C s 122 -0.185471 5 C s 314 -0.182929 12 N s 190 -0.179518 8 C s 307 -0.132873 12 N px 306 0.122599 12 N s 252 0.120289 10 C s 364 -0.120304 14 O s 335 -0.115203 13 O s 126 -0.107384 5 C s Vector 27 Occ=2.000000D+00 E=-7.005219D-01 MO Center= -5.3D-01, -2.4D-01, -1.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.265785 4 C s 190 -0.228686 8 C s 219 -0.166504 9 C s 430 0.155085 16 N s 43 -0.147915 2 N s 277 0.141774 11 C s 37 0.114025 2 N py 422 -0.111480 16 N s 35 0.109553 2 N s 6 -0.107628 1 O s Vector 28 Occ=2.000000D+00 E=-6.273640D-01 MO Center= -5.1D-01, -8.1D-02, -7.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.277290 7 C s 122 0.212902 5 C s 277 -0.137992 11 C s 306 0.121203 12 N s 430 0.114167 16 N s 422 -0.105024 16 N s 157 -0.099725 7 C s 219 -0.099565 9 C s 43 0.096969 2 N s 126 0.094228 5 C s Vector 29 Occ=2.000000D+00 E=-6.077251D-01 MO Center= 2.9D-01, 2.8D-01, 2.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.200796 12 N s 422 0.191007 16 N s 219 -0.174225 9 C s 35 0.138221 2 N s 364 -0.136662 14 O s 335 -0.130615 13 O s 310 0.129855 12 N s 480 -0.129191 18 O s 368 -0.124813 14 O s 430 -0.124253 16 N s Vector 30 Occ=2.000000D+00 E=-5.935344D-01 MO Center= 2.4D-01, -4.9D-01, 1.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.287724 11 C s 219 -0.239658 9 C s 35 -0.183803 2 N s 64 0.134855 3 O s 250 -0.131992 10 C py 68 0.123301 3 O s 223 -0.110470 9 C s 395 0.108325 15 O py 6 0.104463 1 O s 39 -0.102609 2 N s Vector 31 Occ=2.000000D+00 E=-5.467074D-01 MO Center= -7.4D-01, 1.5D-01, -1.2D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.330550 7 C s 122 -0.195424 5 C s 157 -0.115233 7 C s 422 0.115679 16 N s 165 0.106647 7 C s 306 -0.106003 12 N s 277 0.094604 11 C s 455 -0.093040 17 O s 451 -0.085022 17 O s 190 -0.083102 8 C s Vector 32 Occ=2.000000D+00 E=-5.067184D-01 MO Center= -4.0D-01, 1.1D+00, 9.7D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.207689 16 N s 455 -0.164785 17 O s 480 -0.163700 18 O s 484 -0.154181 18 O s 190 -0.151962 8 C s 395 -0.146106 15 O py 35 -0.144559 2 N s 451 -0.136224 17 O s 220 0.134263 9 C px 194 -0.125623 8 C s Vector 33 Occ=2.000000D+00 E=-4.802639D-01 MO Center= 1.4D+00, -4.2D-01, 5.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.234442 12 N s 339 -0.202102 13 O s 335 -0.197099 13 O s 368 -0.195687 14 O s 364 -0.191121 14 O s 248 -0.178215 10 C s 35 -0.145548 2 N s 68 0.134518 3 O s 314 0.130510 12 N s 64 0.127635 3 O s Vector 34 Occ=2.000000D+00 E=-4.555169D-01 MO Center= -1.6D-01, 4.6D-01, 1.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 0.149584 17 O s 430 -0.145164 16 N s 451 0.142788 17 O s 484 0.142392 18 O s 422 -0.137208 16 N s 395 -0.135724 15 O py 480 0.132039 18 O s 68 0.121630 3 O s 169 -0.110264 7 C s 64 0.109102 3 O s Vector 35 Occ=2.000000D+00 E=-4.448908D-01 MO Center= 2.4D-01, -5.2D-01, 1.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 395 0.182305 15 O py 10 0.150148 1 O s 6 0.147289 1 O s 68 0.146053 3 O s 35 -0.144159 2 N s 64 0.131433 3 O s 399 0.127770 15 O py 391 0.125145 15 O py 277 -0.121483 11 C s 93 0.117009 4 C s Vector 36 Occ=2.000000D+00 E=-4.404376D-01 MO Center= 8.6D-01, 5.0D-01, 4.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 0.167623 12 N py 430 -0.146183 16 N s 455 0.146378 17 O s 451 0.129420 17 O s 488 0.129501 18 O s 309 0.123592 12 N pz 199 -0.122563 8 C px 424 -0.120298 16 N py 431 0.120761 16 N px 314 0.111730 12 N s Vector 37 Occ=2.000000D+00 E=-4.190281D-01 MO Center= -2.6D-01, 6.8D-01, 2.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 425 0.184696 16 N pz 430 -0.137150 16 N s 169 -0.135241 7 C s 454 0.122743 17 O pz 421 0.121360 16 N pz 429 0.116796 16 N pz 368 -0.115394 14 O s 424 -0.110205 16 N py 307 0.108808 12 N px 257 -0.096927 10 C px Vector 38 Occ=2.000000D+00 E=-4.160247D-01 MO Center= 2.5D-01, 5.9D-01, 2.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 425 0.194764 16 N pz 307 -0.146556 12 N px 421 0.128401 16 N pz 339 0.125041 13 O s 429 0.121549 16 N pz 337 0.118300 13 O py 335 0.108458 13 O s 314 -0.106730 12 N s 257 0.102690 10 C px 37 -0.101753 2 N py Vector 39 Occ=2.000000D+00 E=-4.126795D-01 MO Center= 1.9D+00, -4.5D-02, 8.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 -0.215240 14 O s 339 0.210926 13 O s 309 0.200927 12 N pz 364 -0.173959 14 O s 335 0.166796 13 O s 336 0.152372 13 O px 305 0.131533 12 N pz 367 -0.126699 14 O pz 366 0.123539 14 O py 332 0.106414 13 O px Vector 40 Occ=2.000000D+00 E=-4.100255D-01 MO Center= -9.7D-01, -2.7D-01, -2.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.166908 2 N pz 423 -0.153399 16 N px 43 -0.131883 2 N s 484 -0.128828 18 O s 480 -0.117910 18 O s 124 0.112094 5 C py 34 0.109912 2 N pz 65 -0.107095 3 O px 68 0.106740 3 O s 192 -0.104258 8 C py Vector 41 Occ=2.000000D+00 E=-4.068725D-01 MO Center= -1.2D+00, -1.5D+00, -4.2D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.237413 2 N pz 34 0.156123 2 N pz 42 0.155504 2 N pz 67 0.152995 3 O pz 36 -0.138312 2 N px 9 0.128743 1 O pz 484 0.127760 18 O s 423 0.119982 16 N px 71 0.115362 3 O pz 169 -0.109462 7 C s Vector 42 Occ=2.000000D+00 E=-3.977550D-01 MO Center= -2.2D-01, 6.5D-01, 9.3D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 0.161870 17 O s 484 -0.145083 18 O s 453 0.135119 17 O py 93 0.132999 4 C s 308 -0.132169 12 N py 424 -0.128157 16 N py 481 0.127565 18 O px 451 0.125717 17 O s 480 -0.107024 18 O s 423 -0.104035 16 N px Vector 43 Occ=2.000000D+00 E=-3.920828D-01 MO Center= -8.3D-01, -1.8D+00, -2.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.211449 3 O s 10 0.202417 1 O s 36 -0.188107 2 N px 65 0.169595 3 O px 64 -0.165419 3 O s 8 -0.163021 1 O py 6 0.152999 1 O s 32 -0.122883 2 N px 44 0.121307 2 N px 61 0.119687 3 O px Vector 44 Occ=2.000000D+00 E=-3.714185D-01 MO Center= -2.9D-01, -9.5D-02, -1.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.130040 1 O s 124 0.123387 5 C py 394 0.118473 15 O px 308 -0.103006 12 N py 397 0.103482 15 O s 481 -0.101292 18 O px 484 0.098497 18 O s 8 -0.093912 1 O py 6 0.091191 1 O s 37 0.090842 2 N py Vector 45 Occ=2.000000D+00 E=-3.384389D-01 MO Center= 5.7D-02, -3.9D-01, -2.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.166291 10 C py 279 -0.153448 11 C py 123 -0.121491 5 C px 246 0.118055 10 C py 162 -0.109963 7 C px 275 -0.108270 11 C py 278 -0.107304 11 C px 219 0.099947 9 C s 221 -0.092504 9 C py 147 0.090965 6 H s Vector 46 Occ=2.000000D+00 E=-3.276220D-01 MO Center= 2.1D-01, 1.6D-01, -1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.129046 15 O pz 279 0.125669 11 C py 222 0.123630 9 C pz 400 0.115547 15 O pz 250 -0.114383 10 C py 535 -0.108097 22 H s 125 0.097824 5 C pz 525 0.090751 21 H s 275 0.089880 11 C py 392 0.088282 15 O pz Vector 47 Occ=2.000000D+00 E=-3.161793D-01 MO Center= 3.0D-01, 4.8D-01, -2.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.213866 15 O pz 400 0.185212 15 O pz 392 0.146910 15 O pz 279 -0.111742 11 C py 222 0.108184 9 C pz 535 0.104978 22 H s 314 0.100247 12 N s 221 -0.097544 9 C py 230 0.084303 9 C pz 94 -0.083874 4 C px Vector 48 Occ=2.000000D+00 E=-2.992993D-01 MO Center= 1.6D-01, 1.2D+00, -3.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.265172 15 O px 398 0.222983 15 O px 390 0.184700 15 O px 397 0.161079 15 O s 505 0.139102 19 H s 222 -0.115296 9 C pz 393 0.113885 15 O s 162 -0.111834 7 C px 504 0.101565 19 H s 163 -0.100955 7 C py Vector 49 Occ=2.000000D+00 E=-2.753507D-01 MO Center= -8.5D-01, -1.6D-01, -1.3D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.189566 7 C py 525 0.150705 21 H s 125 0.142531 5 C pz 159 0.136644 7 C py 167 0.131641 7 C py 94 -0.128471 4 C px 164 -0.110134 7 C pz 505 -0.109478 19 H s 524 0.108776 21 H s 124 -0.102226 5 C py Vector 50 Occ=2.000000D+00 E=-2.722811D-01 MO Center= -6.1D-01, 5.8D-01, -9.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 -0.162723 15 O pz 125 0.152439 5 C pz 400 -0.144060 15 O pz 164 -0.135086 7 C pz 163 -0.133080 7 C py 430 -0.131306 16 N s 525 -0.114965 21 H s 392 -0.112211 15 O pz 505 0.109896 19 H s 169 -0.104937 7 C s Vector 51 Occ=2.000000D+00 E=-2.567224D-01 MO Center= -8.3D-01, 1.3D-01, -1.1D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.192046 5 C px 162 -0.180131 7 C px 515 -0.160458 20 H s 147 -0.158184 6 H s 127 0.141338 5 C px 119 0.132751 5 C px 158 -0.129460 7 C px 166 -0.125348 7 C px 514 -0.115605 20 H s 146 -0.114048 6 H s Vector 52 Occ=2.000000D+00 E=-2.275827D-01 MO Center= 1.3D+00, -2.5D-01, 5.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 0.158182 14 O px 251 -0.153042 10 C pz 280 -0.151628 11 C pz 366 0.147667 14 O py 369 0.146238 14 O px 169 0.142640 7 C s 370 0.130227 14 O py 396 0.126331 15 O pz 255 -0.122489 10 C pz 400 0.116875 15 O pz Vector 53 Occ=2.000000D+00 E=-2.114290D-01 MO Center= 2.2D+00, 3.1D-01, 8.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.234938 10 C px 337 -0.235480 13 O py 341 -0.213905 13 O py 367 0.176612 14 O pz 336 0.174804 13 O px 333 -0.162122 13 O py 366 0.161722 14 O py 340 0.160111 13 O px 370 0.155861 14 O py 371 0.152894 14 O pz Vector 54 Occ=2.000000D+00 E=-2.107327D-01 MO Center= 2.3D+00, 4.2D-03, 9.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 -0.222142 14 O px 257 0.212198 10 C px 369 -0.204139 14 O px 338 -0.194197 13 O pz 342 -0.187280 13 O pz 314 -0.177078 12 N s 361 -0.155663 14 O px 366 0.147235 14 O py 337 -0.139982 13 O py 334 -0.133736 13 O pz Vector 55 Occ=2.000000D+00 E=-2.046205D-01 MO Center= -1.8D+00, 2.6D+00, -3.4D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.287085 17 O pz 483 -0.284969 18 O pz 458 0.267786 17 O pz 487 -0.257614 18 O pz 450 0.197904 17 O pz 479 -0.196248 18 O pz 430 0.191040 16 N s 200 -0.137236 8 C py 452 -0.122115 17 O px 456 -0.117299 17 O px Vector 56 Occ=2.000000D+00 E=-1.964487D-01 MO Center= 9.8D-02, 1.3D+00, 3.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.208259 16 N s 314 -0.177547 12 N s 452 -0.176707 17 O px 456 -0.175653 17 O px 453 0.163081 17 O py 457 0.153464 17 O py 336 -0.148862 13 O px 365 -0.134357 14 O px 340 -0.128662 13 O px 369 -0.125969 14 O px Vector 57 Occ=2.000000D+00 E=-1.956955D-01 MO Center= -6.6D-01, -2.4D+00, -3.8D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.276812 3 O pz 71 0.253937 3 O pz 9 -0.244309 1 O pz 13 -0.222854 1 O pz 63 0.190721 3 O pz 5 -0.168212 1 O pz 43 -0.141775 2 N s 104 -0.102693 4 C pz 338 0.102919 13 O pz 7 0.101194 1 O px Vector 58 Occ=2.000000D+00 E=-1.923821D-01 MO Center= -1.2D+00, -6.8D-01, -2.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.240946 18 O py 486 0.226416 18 O py 66 0.185899 3 O py 43 -0.180093 2 N s 70 0.175319 3 O py 478 0.168276 18 O py 8 0.150629 1 O py 12 0.131880 1 O py 62 0.130511 3 O py 7 0.121968 1 O px Vector 59 Occ=2.000000D+00 E=-1.891672D-01 MO Center= -4.8D-01, -6.4D-01, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.191897 3 O py 70 0.183061 3 O py 452 -0.173726 17 O px 456 -0.166655 17 O px 8 0.139614 1 O py 62 0.134961 3 O py 97 -0.132324 4 C s 103 -0.123138 4 C py 482 -0.121980 18 O py 12 0.121000 1 O py Vector 60 Occ=2.000000D+00 E=-1.838783D-01 MO Center= 3.8D-02, 5.8D-01, 3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.230668 18 O py 486 0.216774 18 O py 365 -0.192389 14 O px 369 -0.185897 14 O px 452 0.165145 17 O px 478 0.160531 18 O py 456 0.154260 17 O px 361 -0.132889 14 O px 338 0.124693 13 O pz 488 -0.120223 18 O s Vector 61 Occ=2.000000D+00 E=-1.763642D-01 MO Center= -1.2D+00, -2.9D+00, -5.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.292148 3 O py 70 0.278164 3 O py 7 -0.264996 1 O px 11 -0.239493 1 O px 62 0.202856 3 O py 72 0.186933 3 O s 3 -0.185964 1 O px 44 0.176519 2 N px 14 -0.151586 1 O s 12 -0.144119 1 O py Vector 62 Occ=2.000000D+00 E=-1.540113D-01 MO Center= -7.4D-02, 6.2D-01, 1.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.200995 8 C pz 396 -0.189198 15 O pz 197 0.182785 8 C pz 400 -0.182522 15 O pz 201 0.158721 8 C pz 96 -0.151724 4 C pz 222 0.147244 9 C pz 100 -0.141198 4 C pz 189 0.133200 8 C pz 392 -0.130044 15 O pz Vector 63 Occ=2.000000D+00 E=-7.807114D-02 MO Center= -2.4D-01, -1.4D-01, -1.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 100 0.198550 4 C pz 251 -0.188746 10 C pz 96 0.183121 4 C pz 255 -0.182449 10 C pz 197 0.170917 8 C pz 193 0.166919 8 C pz 164 0.126229 7 C pz 247 -0.122965 10 C pz 92 0.120253 4 C pz 149 -0.116396 6 H s Vector 64 Occ=0.000000D+00 E= 1.550260D-02 MO Center= -6.8D-01, -3.0D-01, -1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 0.283888 12 N s 507 0.220619 19 H s 288 -0.217246 11 C pz 42 0.213072 2 N pz 429 -0.207955 16 N pz 527 -0.197197 21 H s 284 -0.195907 11 C pz 226 0.193131 9 C pz 38 0.184023 2 N pz 425 -0.178054 16 N pz Vector 65 Occ=0.000000D+00 E= 2.030671D-02 MO Center= 2.2D+00, -8.4D-02, 8.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 0.303080 22 H s 312 0.296425 12 N py 287 0.268450 11 C py 308 0.261608 12 N py 131 -0.235618 5 C px 199 0.235034 8 C px 313 0.232374 12 N pz 317 0.209282 12 N pz 341 -0.210293 13 O py 370 -0.210074 14 O py Vector 66 Occ=0.000000D+00 E= 6.047393D-02 MO Center= -5.6D-01, 4.3D-02, -2.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.537472 7 C s 527 -0.583942 21 H s 507 -0.499335 19 H s 131 0.449508 5 C px 149 0.407679 6 H s 259 -0.313964 10 C pz 130 -0.293153 5 C s 165 0.269437 7 C s 429 -0.267654 16 N pz 43 -0.262349 2 N s Vector 67 Occ=0.000000D+00 E= 9.238698D-02 MO Center= -4.1D-01, 4.8D-01, -2.1D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.504302 7 C s 133 3.786399 5 C pz 130 -2.776328 5 C s 517 -2.355011 20 H s 430 2.305448 16 N s 199 2.075521 8 C px 131 -1.965561 5 C px 102 1.887755 4 C px 314 1.852187 12 N s 43 1.799197 2 N s Vector 68 Occ=0.000000D+00 E= 1.052577D-01 MO Center= 1.5D-01, 2.4D+00, -2.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.123495 7 C s 229 -3.054312 9 C py 547 2.646082 23 H s 133 2.395754 5 C pz 200 2.280273 8 C py 130 -2.173293 5 C s 430 -1.779509 16 N s 507 -1.765947 19 H s 257 1.750414 10 C px 314 -1.681740 12 N s Vector 69 Occ=0.000000D+00 E= 1.094956D-01 MO Center= 1.2D+00, -1.8D+00, -1.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.957244 22 H s 169 4.860967 7 C s 287 4.553905 11 C py 286 -3.102817 11 C px 103 -2.404287 4 C py 130 -2.091272 5 C s 527 -2.017945 21 H s 229 1.931444 9 C py 285 -1.885279 11 C s 257 1.734762 10 C px Vector 70 Occ=0.000000D+00 E= 1.156685D-01 MO Center= -2.1D+00, -2.4D-01, -7.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.863052 7 C s 149 5.511308 6 H s 131 4.469441 5 C px 130 -3.211291 5 C s 517 -2.431647 20 H s 198 -1.567981 8 C s 133 1.526592 5 C pz 148 1.382476 6 H s 101 -1.370508 4 C s 256 -1.348557 10 C s Vector 71 Occ=0.000000D+00 E= 1.210036D-01 MO Center= -5.5D-01, -6.9D-01, -1.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 2.162194 22 H s 149 -1.893815 6 H s 286 -1.874267 11 C px 131 -1.658733 5 C px 287 1.405175 11 C py 104 -1.240770 4 C pz 527 -1.087948 21 H s 43 -0.914167 2 N s 257 0.908773 10 C px 430 -0.816155 16 N s Vector 72 Occ=0.000000D+00 E= 1.329160D-01 MO Center= -1.2D-01, 8.1D-02, -1.1D+00, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 5.789141 5 C px 517 5.113778 20 H s 43 -4.179867 2 N s 430 -3.917668 16 N s 149 3.682152 6 H s 527 -3.656013 21 H s 537 -3.213870 22 H s 170 -3.084682 7 C px 199 -2.827978 8 C px 102 -2.695499 4 C px Vector 73 Occ=0.000000D+00 E= 1.350132D-01 MO Center= -1.8D+00, -3.8D-02, -2.8D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 4.948080 19 H s 527 -4.157876 21 H s 171 2.205050 7 C py 200 -1.615305 8 C py 103 -1.285262 4 C py 228 0.986242 9 C px 257 -0.981075 10 C px 537 -0.974063 22 H s 43 -0.933824 2 N s 547 0.924035 23 H s Vector 74 Occ=0.000000D+00 E= 1.507575D-01 MO Center= 1.2D+00, 9.0D-02, 5.6D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.750013 10 C px 314 -7.536147 12 N s 199 5.575337 8 C px 102 5.482691 4 C px 103 4.070648 4 C py 259 3.902723 10 C pz 43 3.764187 2 N s 286 -3.703050 11 C px 228 -3.431263 9 C px 169 3.395681 7 C s Vector 75 Occ=0.000000D+00 E= 1.557363D-01 MO Center= -6.4D-01, 2.7D-01, -3.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 4.433335 16 N s 43 4.366065 2 N s 149 4.261632 6 H s 517 3.930332 20 H s 257 2.590300 10 C px 103 2.522802 4 C py 287 -2.479807 11 C py 170 -2.379241 7 C px 527 -2.219885 21 H s 131 2.181950 5 C px Vector 76 Occ=0.000000D+00 E= 1.654957D-01 MO Center= -4.5D-01, -3.6D-01, -1.7D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.055374 7 C s 133 8.577537 5 C pz 430 7.817397 16 N s 130 -7.491762 5 C s 199 7.278431 8 C px 43 6.997426 2 N s 102 6.824408 4 C px 172 6.615339 7 C pz 131 -5.606547 5 C px 198 -4.343254 8 C s Vector 77 Occ=0.000000D+00 E= 1.700831D-01 MO Center= -6.9D-01, 4.3D-01, -3.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.821851 7 C s 430 6.336183 16 N s 199 4.899404 8 C px 130 -4.827296 5 C s 133 4.616171 5 C pz 198 -3.360894 8 C s 172 3.103741 7 C pz 200 -2.408242 8 C py 103 -2.147860 4 C py 256 -2.138696 10 C s Vector 78 Occ=0.000000D+00 E= 1.741011D-01 MO Center= -4.4D-01, 3.7D-01, -7.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.275418 8 C py 169 6.454112 7 C s 103 6.256911 4 C py 43 6.059372 2 N s 132 -5.632594 5 C py 527 -4.614621 21 H s 507 4.127177 19 H s 171 3.629813 7 C py 430 -3.440516 16 N s 314 2.962743 12 N s Vector 79 Occ=0.000000D+00 E= 1.802906D-01 MO Center= 3.7D-01, -4.8D-01, -7.5D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 -3.951941 22 H s 130 3.747384 5 C s 257 3.728523 10 C px 169 -3.447114 7 C s 229 -3.058147 9 C py 430 -3.045337 16 N s 256 2.957264 10 C s 149 -2.889771 6 H s 132 -2.801090 5 C py 198 2.805521 8 C s Vector 80 Occ=0.000000D+00 E= 1.836454D-01 MO Center= -1.0D-01, 9.0D-02, -1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.307685 7 C s 133 5.948967 5 C pz 130 -3.657561 5 C s 102 3.467997 4 C px 103 -3.216325 4 C py 171 -3.217075 7 C py 199 3.011766 8 C px 430 2.713576 16 N s 132 2.658517 5 C py 507 -2.603582 19 H s Vector 81 Occ=0.000000D+00 E= 1.955012D-01 MO Center= 6.9D-01, -2.5D-02, 2.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.021661 7 C s 133 5.321856 5 C pz 199 4.961457 8 C px 102 4.492844 4 C px 43 4.444775 2 N s 343 4.385627 13 O s 430 3.754689 16 N s 287 -3.549980 11 C py 130 -3.484867 5 C s 172 3.357757 7 C pz Vector 82 Occ=0.000000D+00 E= 2.002056D-01 MO Center= 1.6D-01, 2.0D-01, 7.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.626028 2 N s 314 5.607043 12 N s 230 4.646299 9 C pz 257 -4.564378 10 C px 229 3.753271 9 C py 201 -3.552691 8 C pz 228 3.378860 9 C px 14 -3.091740 1 O s 132 3.106889 5 C py 169 -2.821626 7 C s Vector 83 Occ=0.000000D+00 E= 2.040402D-01 MO Center= 3.1D-01, -5.1D-01, 2.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.851408 7 C s 286 5.509090 11 C px 257 -5.164494 10 C px 430 -4.773052 16 N s 537 -4.406981 22 H s 287 -3.471746 11 C py 132 -2.857241 5 C py 200 2.672571 8 C py 488 2.677174 18 O s 102 -2.541727 4 C px Vector 84 Occ=0.000000D+00 E= 2.104507D-01 MO Center= 1.2D-01, -4.4D-01, -4.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 11.654163 12 N s 257 -10.551569 10 C px 169 9.139345 7 C s 286 4.982157 11 C px 228 4.573195 9 C px 133 4.228314 5 C pz 372 -4.228760 14 O s 259 -3.040399 10 C pz 517 -2.864818 20 H s 201 -2.700260 8 C pz Vector 85 Occ=0.000000D+00 E= 2.133489D-01 MO Center= 2.3D-01, -2.8D-01, -2.8D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 4.502310 8 C px 228 -4.494297 9 C px 257 3.698460 10 C px 72 -3.178688 3 O s 343 3.029138 13 O s 317 2.727412 12 N pz 372 -2.673391 14 O s 314 -2.542050 12 N s 430 2.435918 16 N s 132 -2.321768 5 C py Vector 86 Occ=0.000000D+00 E= 2.171876D-01 MO Center= -2.9D-01, -7.6D-01, -7.0D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.247845 7 C s 131 -7.722367 5 C px 287 7.257996 11 C py 537 6.645048 22 H s 286 -6.435557 11 C px 149 -4.346693 6 H s 103 -4.102348 4 C py 314 3.851865 12 N s 133 3.684956 5 C pz 372 -3.683299 14 O s Vector 87 Occ=0.000000D+00 E= 2.220341D-01 MO Center= 5.3D-02, 5.4D-01, 6.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.656268 7 C s 130 -6.866092 5 C s 430 -6.180039 16 N s 133 5.967703 5 C pz 102 4.779068 4 C px 200 4.627396 8 C py 459 4.352555 17 O s 172 4.267439 7 C pz 198 -4.237906 8 C s 537 3.988456 22 H s Vector 88 Occ=0.000000D+00 E= 2.261825D-01 MO Center= -1.3D+00, 1.1D-02, -1.3D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.824933 7 C s 131 8.422915 5 C px 130 -7.408367 5 C s 149 6.573786 6 H s 133 4.539015 5 C pz 198 -3.192799 8 C s 527 -3.085832 21 H s 101 -2.771894 4 C s 200 2.678352 8 C py 102 2.578285 4 C px Vector 89 Occ=0.000000D+00 E= 2.377877D-01 MO Center= 3.4D-01, 1.2D-01, 3.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.277447 2 N s 229 -9.134714 9 C py 103 7.715354 4 C py 287 -7.134981 11 C py 258 5.512283 10 C py 102 4.818760 4 C px 14 -4.597602 1 O s 200 4.523523 8 C py 343 -3.978513 13 O s 259 3.923741 10 C pz Vector 90 Occ=0.000000D+00 E= 2.405905D-01 MO Center= 5.1D-01, 2.4D-02, -1.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 9.024081 12 N s 259 -6.001037 10 C pz 230 4.103153 9 C pz 343 -4.021256 13 O s 287 -3.676798 11 C py 201 -3.657798 8 C pz 229 -3.629451 9 C py 288 3.574970 11 C pz 517 3.558443 20 H s 257 -3.454571 10 C px Vector 91 Occ=0.000000D+00 E= 2.422849D-01 MO Center= 2.5D-01, 1.0D-01, 4.9D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.143103 16 N s 372 6.085602 14 O s 169 5.437346 7 C s 201 -4.835104 8 C pz 317 -4.062195 12 N pz 230 3.790211 9 C pz 343 -3.654150 13 O s 537 3.528476 22 H s 488 -3.489249 18 O s 316 3.230188 12 N py Vector 92 Occ=0.000000D+00 E= 2.482957D-01 MO Center= -6.1D-01, 6.8D-01, -1.3D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 8.510705 5 C px 169 7.396792 7 C s 517 7.251761 20 H s 43 -6.617110 2 N s 170 -6.490548 7 C px 507 -5.639044 19 H s 133 5.586241 5 C pz 149 3.969243 6 H s 488 3.982712 18 O s 103 -3.691420 4 C py Vector 93 Occ=0.000000D+00 E= 2.513590D-01 MO Center= 2.5D-01, 7.4D-04, -3.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 9.140459 16 N s 201 6.355661 8 C pz 199 6.274300 8 C px 200 -6.119312 8 C py 102 5.957483 4 C px 131 -5.933791 5 C px 517 -5.136243 20 H s 170 4.826763 7 C px 317 -4.621040 12 N pz 257 4.429417 10 C px Vector 94 Occ=0.000000D+00 E= 2.529887D-01 MO Center= -1.0D+00, -1.5D-01, -9.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.756499 7 C s 130 -8.372820 5 C s 133 7.722451 5 C pz 527 6.594899 21 H s 172 5.587943 7 C pz 198 -5.484998 8 C s 101 -5.254413 4 C s 199 5.066653 8 C px 285 -4.523591 11 C s 43 4.500149 2 N s Vector 95 Occ=0.000000D+00 E= 2.572282D-01 MO Center= -4.0D-01, 7.2D-02, -5.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.168275 2 N s 430 -5.637914 16 N s 459 5.626057 17 O s 259 5.188443 10 C pz 507 -4.960660 19 H s 314 -4.673874 12 N s 171 -4.613006 7 C py 230 -4.076785 9 C pz 104 3.676920 4 C pz 432 -3.691020 16 N py Vector 96 Occ=0.000000D+00 E= 2.587413D-01 MO Center= -2.3D-02, -7.6D-04, -4.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 4.744883 18 O s 200 4.437435 8 C py 430 -4.187946 16 N s 431 3.970989 16 N px 199 -3.822730 8 C px 14 3.598108 1 O s 314 -3.594058 12 N s 258 3.478149 10 C py 459 -3.423330 17 O s 259 -3.383302 10 C pz Vector 97 Occ=0.000000D+00 E= 2.601657D-01 MO Center= 5.7D-01, -2.2D-01, -2.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -12.518333 12 N s 257 12.278838 10 C px 228 -8.086060 9 C px 133 5.821715 5 C pz 104 -5.729484 4 C pz 201 -5.166216 8 C pz 459 4.919514 17 O s 199 4.876615 8 C px 288 4.440586 11 C pz 431 -4.327283 16 N px Vector 98 Occ=0.000000D+00 E= 2.681913D-01 MO Center= -7.0D-01, -1.1D-01, -5.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.025280 7 C s 133 12.742447 5 C pz 130 -8.755737 5 C s 131 7.633598 5 C px 228 7.479567 9 C px 172 7.264723 7 C pz 103 -6.691861 4 C py 257 -5.892654 10 C px 198 -5.034527 8 C s 286 4.892987 11 C px Vector 99 Occ=0.000000D+00 E= 2.816118D-01 MO Center= 3.1D-02, 2.2D-01, 4.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.163065 7 C s 430 19.624761 16 N s 43 15.233543 2 N s 199 11.395233 8 C px 133 10.961103 5 C pz 257 10.129791 10 C px 130 -9.439308 5 C s 102 8.735651 4 C px 200 -8.457067 8 C py 314 -7.209961 12 N s Vector 100 Occ=0.000000D+00 E= 2.823148D-01 MO Center= 4.7D-01, -1.1D+00, 7.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 18.277227 10 C px 314 -11.646785 12 N s 286 -11.369058 11 C px 228 -10.562196 9 C px 14 8.027579 1 O s 44 -7.639617 2 N px 102 7.621672 4 C px 199 7.329708 8 C px 131 -6.991135 5 C px 431 -5.641838 16 N px Vector 101 Occ=0.000000D+00 E= 2.838621D-01 MO Center= -6.9D-01, -4.1D-01, -1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.059021 2 N s 430 -14.211886 16 N s 103 13.376723 4 C py 169 -11.595223 7 C s 200 9.383370 8 C py 199 -7.795746 8 C px 133 -5.539017 5 C pz 72 -5.209868 3 O s 286 -3.919223 11 C px 459 3.819707 17 O s Vector 102 Occ=0.000000D+00 E= 2.874763D-01 MO Center= -4.9D-01, 7.3D-02, -4.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 9.305655 12 N s 169 -6.521266 7 C s 257 -6.436679 10 C px 131 5.564257 5 C px 149 4.934286 6 H s 170 -4.421982 7 C px 517 4.261833 20 H s 507 -4.155529 19 H s 72 -3.938312 3 O s 14 3.848213 1 O s Vector 103 Occ=0.000000D+00 E= 2.907628D-01 MO Center= -5.4D-01, 7.1D-03, -7.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 25.108085 7 C s 43 16.508248 2 N s 200 11.061544 8 C py 103 10.941199 4 C py 102 10.031255 4 C px 133 9.808617 5 C pz 130 -9.117919 5 C s 132 -8.120652 5 C py 172 7.094512 7 C pz 287 -5.682885 11 C py Vector 104 Occ=0.000000D+00 E= 2.934677D-01 MO Center= -7.1D-01, 1.8D-01, -7.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.078019 7 C s 133 12.451501 5 C pz 199 10.461661 8 C px 130 -10.155086 5 C s 430 10.100667 16 N s 102 8.521534 4 C px 43 7.617517 2 N s 132 -6.672070 5 C py 488 -6.407970 18 O s 198 -6.303617 8 C s Vector 105 Occ=0.000000D+00 E= 3.016136D-01 MO Center= -4.0D-01, -1.1D+00, -5.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 11.482009 5 C pz 103 -9.760313 4 C py 201 -8.381743 8 C pz 314 8.020212 12 N s 43 -7.610019 2 N s 259 -7.593567 10 C pz 132 7.358319 5 C py 169 6.648218 7 C s 44 -6.514913 2 N px 104 -6.511811 4 C pz Vector 106 Occ=0.000000D+00 E= 3.034479D-01 MO Center= -1.3D-01, 4.2D-02, -1.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 8.950118 12 N s 132 -6.382054 5 C py 257 -6.079890 10 C px 133 5.908583 5 C pz 43 5.357501 2 N s 104 -5.050177 4 C pz 14 -4.941553 1 O s 44 4.916369 2 N px 103 4.458228 4 C py 229 4.450011 9 C py Vector 107 Occ=0.000000D+00 E= 3.091167D-01 MO Center= 8.9D-01, -2.1D-01, 1.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -20.676474 12 N s 257 19.908320 10 C px 430 12.397581 16 N s 199 11.011204 8 C px 43 9.965142 2 N s 169 9.386196 7 C s 200 -9.108668 8 C py 229 8.288424 9 C py 102 7.563384 4 C px 103 6.776674 4 C py Vector 108 Occ=0.000000D+00 E= 3.163173D-01 MO Center= 2.5D-01, 2.0D-01, 8.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.132124 16 N s 200 -7.930519 8 C py 199 5.537639 8 C px 169 4.368385 7 C s 537 -3.853859 22 H s 488 -3.602673 18 O s 286 3.432930 11 C px 194 -2.927532 8 C s 256 -2.502998 10 C s 258 -2.479293 10 C py Vector 109 Occ=0.000000D+00 E= 3.193161D-01 MO Center= -2.6D-01, 4.1D-01, -1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.279737 16 N s 200 -11.676373 8 C py 43 11.420145 2 N s 459 -9.374256 17 O s 132 8.712002 5 C py 131 -7.901827 5 C px 102 7.294265 4 C px 431 6.636789 16 N px 104 6.438864 4 C pz 229 6.033048 9 C py Vector 110 Occ=0.000000D+00 E= 3.313607D-01 MO Center= -3.8D-01, 1.2D-01, 2.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 21.137614 2 N s 169 16.357565 7 C s 103 9.842479 4 C py 102 9.002290 4 C px 130 -8.455797 5 C s 133 7.681805 5 C pz 72 -5.936658 3 O s 199 5.539894 8 C px 198 -5.449407 8 C s 227 -5.395917 9 C s Vector 111 Occ=0.000000D+00 E= 3.379155D-01 MO Center= -4.6D-01, 6.6D-02, 7.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 19.825801 16 N s 169 15.464785 7 C s 199 12.927212 8 C px 133 10.848210 5 C pz 200 -10.719299 8 C py 257 6.573334 10 C px 103 -6.180767 4 C py 130 -6.125872 5 C s 488 -4.694586 18 O s 172 4.434698 7 C pz Vector 112 Occ=0.000000D+00 E= 3.439044D-01 MO Center= -3.8D-01, 1.5D-01, -4.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.348402 7 C s 133 8.612697 5 C pz 43 8.155784 2 N s 130 -6.766810 5 C s 132 -6.014167 5 C py 103 4.912611 4 C py 172 4.701926 7 C pz 198 -4.615356 8 C s 199 4.469889 8 C px 102 4.377974 4 C px Vector 113 Occ=0.000000D+00 E= 3.447711D-01 MO Center= -1.8D-01, 4.5D-01, -3.0D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.679293 7 C s 257 -7.820164 10 C px 314 7.337984 12 N s 43 6.616552 2 N s 228 4.255576 9 C px 130 -4.203309 5 C s 132 4.112317 5 C py 259 -4.120079 10 C pz 133 3.876427 5 C pz 286 3.643894 11 C px Vector 114 Occ=0.000000D+00 E= 3.512468D-01 MO Center= 2.7D-01, -3.3D-01, 4.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 -5.512847 9 C px 104 5.073933 4 C pz 316 5.072626 12 N py 133 -4.437805 5 C pz 430 -4.396906 16 N s 200 3.839542 8 C py 459 3.813149 17 O s 132 -3.346304 5 C py 431 -3.346617 16 N px 103 3.167200 4 C py Vector 115 Occ=0.000000D+00 E= 3.569353D-01 MO Center= -5.2D-01, -7.2D-01, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.641342 7 C s 199 7.824342 8 C px 44 -7.693818 2 N px 286 -7.578520 11 C px 257 7.438966 10 C px 102 7.398163 4 C px 228 -6.515880 9 C px 14 5.705273 1 O s 72 -5.429048 3 O s 314 5.403360 12 N s Vector 116 Occ=0.000000D+00 E= 3.605333D-01 MO Center= 3.7D-01, 2.4D-01, 1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 6.565474 12 N py 133 -5.465286 5 C pz 169 -5.407918 7 C s 286 5.009655 11 C px 102 -4.893423 4 C px 228 -4.687213 9 C px 343 -4.096684 13 O s 200 -3.553579 8 C py 230 -3.128532 9 C pz 430 -3.033691 16 N s Vector 117 Occ=0.000000D+00 E= 3.632933D-01 MO Center= -1.3D-01, 5.1D-02, 5.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 15.906289 10 C px 199 8.508301 8 C px 430 8.287844 16 N s 228 -8.152825 9 C px 43 7.454234 2 N s 287 -6.828740 11 C py 103 6.746839 4 C py 102 6.331761 4 C px 314 -6.265859 12 N s 259 6.069547 10 C pz Vector 118 Occ=0.000000D+00 E= 3.691400D-01 MO Center= 1.7D-01, -3.1D-01, 6.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.693013 16 N s 132 -11.445586 5 C py 199 9.012400 8 C px 169 8.546549 7 C s 488 -7.923853 18 O s 287 7.536581 11 C py 201 7.359121 8 C pz 431 -6.524816 16 N px 131 -6.399536 5 C px 537 5.822419 22 H s Vector 119 Occ=0.000000D+00 E= 3.694371D-01 MO Center= -2.4D-01, -1.5D-01, -1.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.244272 7 C s 43 -9.055077 2 N s 103 -7.856844 4 C py 104 -7.677293 4 C pz 287 5.852184 11 C py 258 -5.775980 10 C py 133 5.744093 5 C pz 229 5.677513 9 C py 314 -5.646800 12 N s 257 4.114177 10 C px Vector 120 Occ=0.000000D+00 E= 3.799743D-01 MO Center= 4.6D-02, -4.9D-01, -4.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.559466 7 C s 314 -8.276722 12 N s 131 -7.281386 5 C px 43 6.777087 2 N s 229 -6.619754 9 C py 102 6.216018 4 C px 200 5.769817 8 C py 287 -5.116013 11 C py 103 4.886879 4 C py 258 4.718260 10 C py Vector 121 Occ=0.000000D+00 E= 3.832298D-01 MO Center= 2.0D-02, 1.5D-01, -6.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.031208 7 C s 257 9.368813 10 C px 286 -7.839945 11 C px 430 -6.592747 16 N s 102 5.996091 4 C px 229 -5.524083 9 C py 258 4.884544 10 C py 130 -4.618818 5 C s 200 4.350312 8 C py 104 4.315190 4 C pz Vector 122 Occ=0.000000D+00 E= 3.875416D-01 MO Center= -1.2D-01, -5.5D-01, 7.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 6.695463 11 C px 43 -6.004943 2 N s 44 5.794267 2 N px 102 -5.409645 4 C px 132 -5.181937 5 C py 72 4.932891 3 O s 201 -4.683438 8 C pz 229 -4.409260 9 C py 104 4.288212 4 C pz 200 3.842368 8 C py Vector 123 Occ=0.000000D+00 E= 3.930598D-01 MO Center= 3.4D-01, -2.2D-01, 2.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.580146 7 C s 314 12.972064 12 N s 43 10.466501 2 N s 102 9.763212 4 C px 130 -9.039911 5 C s 133 8.645961 5 C pz 131 -8.221437 5 C px 430 7.312646 16 N s 44 -7.175123 2 N px 132 6.861495 5 C py Vector 124 Occ=0.000000D+00 E= 3.985321D-01 MO Center= -3.8D-01, 1.9D-01, 9.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.153542 2 N s 132 8.884771 5 C py 430 -4.711221 16 N s 286 3.828060 11 C px 171 -3.511061 7 C py 230 -3.495812 9 C pz 316 3.397988 12 N py 200 -3.244660 8 C py 229 3.135033 9 C py 104 3.097283 4 C pz Vector 125 Occ=0.000000D+00 E= 4.026878D-01 MO Center= 6.3D-02, 7.4D-02, 4.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.089295 2 N s 131 -7.204609 5 C px 169 6.720871 7 C s 44 -6.225324 2 N px 230 6.097923 9 C pz 72 -5.845309 3 O s 259 -5.745389 10 C pz 102 5.594505 4 C px 132 5.534268 5 C py 314 -5.534731 12 N s Vector 126 Occ=0.000000D+00 E= 4.036838D-01 MO Center= 3.3D-01, 3.4D-01, 1.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.486243 7 C s 133 8.715105 5 C pz 257 -6.968289 10 C px 286 6.811170 11 C px 201 -5.953511 8 C pz 229 -5.599364 9 C py 317 -5.042464 12 N pz 102 -4.496715 4 C px 132 -4.517974 5 C py 104 -4.297666 4 C pz Vector 127 Occ=0.000000D+00 E= 4.103427D-01 MO Center= 1.5D-01, -2.7D-01, -2.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 9.570439 12 N s 169 8.379095 7 C s 286 8.103518 11 C px 257 -5.352471 10 C px 287 -5.317903 11 C py 537 -4.974863 22 H s 132 -4.715067 5 C py 430 4.572787 16 N s 201 4.487795 8 C pz 172 3.969276 7 C pz Vector 128 Occ=0.000000D+00 E= 4.170366D-01 MO Center= 1.3D-01, 1.1D+00, 6.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.775782 16 N s 488 -7.176772 18 O s 432 -6.700432 16 N py 431 -5.960880 16 N px 257 -5.647075 10 C px 132 -4.898081 5 C py 459 4.488114 17 O s 315 4.378029 12 N px 199 4.247242 8 C px 314 3.914611 12 N s Vector 129 Occ=0.000000D+00 E= 4.181983D-01 MO Center= 4.4D-01, -8.5D-01, 2.2D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.846118 10 C px 286 -7.634302 11 C px 103 7.177133 4 C py 102 6.847653 4 C px 287 -5.831142 11 C py 317 -5.749590 12 N pz 131 -4.720179 5 C px 228 -4.714156 9 C px 258 4.201858 10 C py 314 4.096700 12 N s Vector 130 Occ=0.000000D+00 E= 4.231146D-01 MO Center= 1.2D-01, 1.5D-01, 1.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.239866 7 C s 130 -11.154133 5 C s 201 11.011808 8 C pz 430 8.647685 16 N s 198 -6.783968 8 C s 230 -6.785469 9 C pz 314 -5.183860 12 N s 101 -5.101691 4 C s 172 5.080696 7 C pz 165 4.699647 7 C s Vector 131 Occ=0.000000D+00 E= 4.274274D-01 MO Center= 3.5D-01, 1.0D+00, 2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.878234 7 C s 230 9.134949 9 C pz 257 -9.170677 10 C px 259 -8.590725 10 C pz 133 8.468956 5 C pz 130 -8.346512 5 C s 131 6.967698 5 C px 286 6.509187 11 C px 314 5.980490 12 N s 198 -5.165815 8 C s Vector 132 Occ=0.000000D+00 E= 4.295596D-01 MO Center= 1.1D-01, 4.7D-01, -2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.022680 7 C s 228 8.514196 9 C px 257 -8.229388 10 C px 199 -6.265511 8 C px 314 5.111485 12 N s 43 5.014411 2 N s 132 4.245074 5 C py 433 4.002691 16 N pz 259 -3.869456 10 C pz 258 3.458499 10 C py Vector 133 Occ=0.000000D+00 E= 4.346170D-01 MO Center= -5.2D-01, 4.6D-01, -9.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.582385 7 C s 132 -11.284466 5 C py 200 8.253217 8 C py 130 -8.146435 5 C s 430 8.144559 16 N s 131 7.071233 5 C px 133 5.373774 5 C pz 432 -4.917543 16 N py 103 4.836688 4 C py 198 -4.826285 8 C s Vector 134 Occ=0.000000D+00 E= 4.364161D-01 MO Center= 3.0D-01, 3.1D-01, -1.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 17.614190 10 C px 102 15.504276 4 C px 199 14.723826 8 C px 286 -14.104367 11 C px 228 -11.807666 9 C px 131 -10.442928 5 C px 169 8.671632 7 C s 133 8.080591 5 C pz 130 -7.059458 5 C s 104 6.799451 4 C pz Vector 135 Occ=0.000000D+00 E= 4.396918D-01 MO Center= 2.6D-01, -1.8D-01, 7.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.065161 7 C s 257 7.625938 10 C px 103 -6.961062 4 C py 228 -6.248541 9 C px 132 5.678126 5 C py 343 5.341073 13 O s 315 -4.919243 12 N px 45 4.729914 2 N py 314 -4.746644 12 N s 459 4.571359 17 O s Vector 136 Occ=0.000000D+00 E= 4.422285D-01 MO Center= 7.7D-02, -5.7D-01, 3.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.328775 10 C px 286 -9.689214 11 C px 102 8.121642 4 C px 229 7.158969 9 C py 44 -7.119569 2 N px 315 -6.845237 12 N px 104 4.748769 4 C pz 103 4.663521 4 C py 46 -4.220963 2 N pz 169 4.204480 7 C s Vector 137 Occ=0.000000D+00 E= 4.493162D-01 MO Center= 2.0D-01, -3.3D-01, -2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.212345 7 C s 200 -6.619800 8 C py 133 6.543430 5 C pz 229 5.274674 9 C py 132 5.211943 5 C py 14 -4.989821 1 O s 316 -4.658620 12 N py 432 4.552855 16 N py 172 4.491307 7 C pz 256 -4.381341 10 C s Vector 138 Occ=0.000000D+00 E= 4.521472D-01 MO Center= -4.2D-01, 9.4D-01, 1.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 15.373174 10 C px 228 -12.248793 9 C px 199 11.029303 8 C px 169 -8.894703 7 C s 201 8.611318 8 C pz 286 -8.272841 11 C px 131 -7.741875 5 C px 200 -7.022814 8 C py 433 -6.259673 16 N pz 133 -5.775961 5 C pz Vector 139 Occ=0.000000D+00 E= 4.591772D-01 MO Center= 4.0D-02, -6.9D-01, 2.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 9.682741 8 C px 430 7.872494 16 N s 104 -7.783514 4 C pz 133 7.176202 5 C pz 169 6.993035 7 C s 132 -6.533486 5 C py 228 -6.276814 9 C px 431 -5.161712 16 N px 46 4.991535 2 N pz 130 -4.259294 5 C s Vector 140 Occ=0.000000D+00 E= 4.604798D-01 MO Center= 1.8D-01, -9.6D-01, 6.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 15.419395 10 C px 228 -10.284150 9 C px 259 9.702792 10 C pz 230 -7.955312 9 C pz 132 -7.478567 5 C py 201 7.405655 8 C pz 287 -7.409272 11 C py 199 7.344493 8 C px 130 7.005067 5 C s 169 -6.855196 7 C s Vector 141 Occ=0.000000D+00 E= 4.630448D-01 MO Center= -2.2D-01, -4.0D-01, 6.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.728023 7 C s 133 12.179479 5 C pz 103 -9.702009 4 C py 132 9.672543 5 C py 104 -9.041974 4 C pz 314 8.087231 12 N s 131 7.875111 5 C px 343 -7.043983 13 O s 200 -6.970700 8 C py 130 -6.772002 5 C s Vector 142 Occ=0.000000D+00 E= 4.672428D-01 MO Center= 1.6D-01, -1.6D-01, -5.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 -10.003689 11 C py 199 9.769913 8 C px 102 7.584790 4 C px 228 -6.278351 9 C px 133 5.679679 5 C pz 97 5.561478 4 C s 258 4.785934 10 C py 103 4.378189 4 C py 372 4.375327 14 O s 229 -4.267494 9 C py Vector 143 Occ=0.000000D+00 E= 4.738303D-01 MO Center= 8.1D-02, 6.2D-01, 2.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 431 8.406196 16 N px 228 8.052496 9 C px 133 7.609020 5 C pz 169 7.049671 7 C s 200 6.757707 8 C py 314 6.758173 12 N s 258 6.664878 10 C py 488 6.652013 18 O s 130 -6.016339 5 C s 132 -5.745028 5 C py Vector 144 Occ=0.000000D+00 E= 4.764681D-01 MO Center= 9.4D-01, 2.7D-01, 5.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 9.188584 14 O s 287 7.876537 11 C py 132 -7.338681 5 C py 44 7.136017 2 N px 314 -6.855854 12 N s 200 6.449833 8 C py 401 -6.278031 15 O s 102 -6.230679 4 C px 432 -6.054941 16 N py 257 -5.957831 10 C px Vector 145 Occ=0.000000D+00 E= 4.864045D-01 MO Center= -8.1D-02, 9.6D-01, -1.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 22.298574 16 N s 169 12.897806 7 C s 401 10.405405 15 O s 199 8.432440 8 C px 130 -8.266647 5 C s 546 -8.106232 23 H s 132 -8.059679 5 C py 43 7.916165 2 N s 488 -7.032199 18 O s 314 6.884509 12 N s Vector 146 Occ=0.000000D+00 E= 4.960243D-01 MO Center= -3.6D-01, -1.1D+00, -1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.410568 2 N s 257 -9.630395 10 C px 169 7.268951 7 C s 228 6.992959 9 C px 132 6.430286 5 C py 431 6.100182 16 N px 286 5.688512 11 C px 372 -5.111982 14 O s 199 -4.974631 8 C px 287 4.427714 11 C py Vector 147 Occ=0.000000D+00 E= 4.994004D-01 MO Center= 5.0D-01, 3.8D-01, 3.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 11.901260 8 C py 229 -9.774737 9 C py 430 -8.029709 16 N s 314 7.969875 12 N s 132 -7.657805 5 C py 287 -7.599758 11 C py 133 6.950518 5 C pz 169 6.970277 7 C s 432 -6.755656 16 N py 343 -6.415746 13 O s Vector 148 Occ=0.000000D+00 E= 5.123970D-01 MO Center= -3.7D-02, -2.0D-02, 7.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.043767 2 N s 314 17.346663 12 N s 257 -13.404818 10 C px 430 11.147605 16 N s 72 -9.696666 3 O s 130 -7.701887 5 C s 132 7.539995 5 C py 401 -7.252524 15 O s 229 6.638711 9 C py 256 -5.850737 10 C s Vector 149 Occ=0.000000D+00 E= 5.166998D-01 MO Center= 5.9D-01, -2.1D-01, 3.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 31.307518 12 N s 257 -18.864031 10 C px 169 15.707157 7 C s 43 -14.368328 2 N s 259 -12.633629 10 C pz 372 -12.591023 14 O s 72 8.306487 3 O s 103 -7.994419 4 C py 133 7.994323 5 C pz 343 -7.688494 13 O s Vector 150 Occ=0.000000D+00 E= 5.267262D-01 MO Center= 8.4D-01, 4.4D-01, 6.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 25.663325 12 N s 200 16.417312 8 C py 257 -14.567576 10 C px 43 12.278706 2 N s 432 -9.044261 16 N py 372 -7.802510 14 O s 315 7.546124 12 N px 259 -6.806645 10 C pz 343 -6.814222 13 O s 103 6.549721 4 C py Vector 151 Occ=0.000000D+00 E= 5.353392D-01 MO Center= -8.1D-01, 3.4D-01, -6.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 29.154059 16 N s 43 -26.108563 2 N s 459 -12.563414 17 O s 103 -11.039677 4 C py 401 -10.961426 15 O s 14 10.865977 1 O s 488 -10.009447 18 O s 546 8.017376 23 H s 102 -7.147222 4 C px 104 -6.997525 4 C pz Vector 152 Occ=0.000000D+00 E= 5.387837D-01 MO Center= -1.1D+00, -5.4D-01, -3.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 12.353554 16 N s 169 10.612551 7 C s 431 -7.604214 16 N px 199 7.377705 8 C px 488 -6.730717 18 O s 43 -6.501885 2 N s 229 6.518595 9 C py 314 5.708783 12 N s 200 -5.643277 8 C py 103 5.597182 4 C py Vector 153 Occ=0.000000D+00 E= 5.556776D-01 MO Center= 4.8D-01, 1.4D-01, 2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 16.585623 12 N s 343 -14.044538 13 O s 257 -12.736329 10 C px 43 -10.159216 2 N s 103 -7.713021 4 C py 316 7.112756 12 N py 430 6.930469 16 N s 223 -6.240552 9 C s 281 6.090323 11 C s 126 5.849299 5 C s Vector 154 Occ=0.000000D+00 E= 5.597958D-01 MO Center= -4.2D-01, -5.5D-01, -9.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.903983 7 C s 257 20.292374 10 C px 43 18.614477 2 N s 133 16.898991 5 C pz 199 15.321024 8 C px 102 15.140806 4 C px 314 -14.775368 12 N s 430 14.503621 16 N s 126 -10.743619 5 C s 130 -9.931483 5 C s Vector 155 Occ=0.000000D+00 E= 5.698901D-01 MO Center= -7.9D-01, 1.0D-01, -1.1D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.528489 2 N s 488 13.779911 18 O s 430 -11.934158 16 N s 431 8.447575 16 N px 103 7.272860 4 C py 72 -7.206602 3 O s 97 -7.003594 4 C s 200 6.672429 8 C py 229 -5.972852 9 C py 258 5.398643 10 C py Vector 156 Occ=0.000000D+00 E= 5.804220D-01 MO Center= -4.0D-01, -1.5D-02, -8.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 23.792825 16 N s 43 17.695912 2 N s 281 -9.809780 11 C s 14 -9.629328 1 O s 169 9.212360 7 C s 199 8.038684 8 C px 223 -8.014195 9 C s 488 -8.027412 18 O s 200 -7.802515 8 C py 103 7.720508 4 C py Vector 157 Occ=0.000000D+00 E= 5.830147D-01 MO Center= 1.3D+00, -3.5D-01, 5.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.089478 2 N s 343 -16.901728 13 O s 372 15.779052 14 O s 72 -14.133929 3 O s 317 -11.501242 12 N pz 430 -9.355759 16 N s 488 8.755721 18 O s 44 -8.527442 2 N px 103 8.384831 4 C py 316 7.379969 12 N py Vector 158 Occ=0.000000D+00 E= 5.982979D-01 MO Center= -7.8D-01, 1.1D-01, -3.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 23.447621 17 O s 430 -19.238417 16 N s 72 -17.243989 3 O s 169 -14.966030 7 C s 133 -13.666764 5 C pz 44 -13.021710 2 N px 14 12.826218 1 O s 431 -11.985280 16 N px 432 -11.771964 16 N py 488 -10.641463 18 O s Vector 159 Occ=0.000000D+00 E= 5.992291D-01 MO Center= 3.1D-01, -1.5D-02, -9.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.845308 16 N s 488 -16.641642 18 O s 314 -12.716439 12 N s 372 12.583604 14 O s 431 -12.518046 16 N px 199 11.616488 8 C px 257 11.644887 10 C px 228 -9.252814 9 C px 281 9.058890 11 C s 259 7.784922 10 C pz Vector 160 Occ=0.000000D+00 E= 6.025219D-01 MO Center= -7.7D-01, -1.4D-01, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.873316 12 N s 257 -9.027584 10 C px 72 -8.354385 3 O s 126 -7.766632 5 C s 343 -6.703967 13 O s 194 -5.679852 8 C s 14 5.293399 1 O s 44 -5.087130 2 N px 132 4.915236 5 C py 201 -4.913815 8 C pz Vector 161 Occ=0.000000D+00 E= 6.151544D-01 MO Center= -5.8D-01, -6.0D-01, -7.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 17.586592 5 C py 44 -16.280745 2 N px 14 15.899211 1 O s 72 -13.478314 3 O s 200 -11.902661 8 C py 459 -11.861941 17 O s 286 -11.028714 11 C px 257 9.864396 10 C px 45 9.326267 2 N py 432 8.637063 16 N py Vector 162 Occ=0.000000D+00 E= 6.239764D-01 MO Center= -1.4D-01, -2.1D-01, -4.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.560751 2 N s 126 14.730708 5 C s 430 14.740912 16 N s 14 -12.347264 1 O s 194 -12.065873 8 C s 169 10.887442 7 C s 97 -8.346278 4 C s 223 7.725623 9 C s 44 6.678696 2 N px 459 -6.483160 17 O s Vector 163 Occ=0.000000D+00 E= 6.312877D-01 MO Center= -4.2D-01, -8.2D-01, -8.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 15.443661 3 O s 459 12.681020 17 O s 14 -12.058648 1 O s 430 -10.423655 16 N s 44 10.012386 2 N px 43 -6.361788 2 N s 45 -6.217069 2 N py 432 -5.608472 16 N py 431 -5.323031 16 N px 169 -5.246831 7 C s Vector 164 Occ=0.000000D+00 E= 6.383492D-01 MO Center= -1.0D+00, 4.5D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 14.637920 18 O s 431 10.583019 16 N px 459 -10.222642 17 O s 199 -9.114949 8 C px 169 -8.770231 7 C s 72 8.605904 3 O s 43 -8.111098 2 N s 228 7.949101 9 C px 102 -7.882193 4 C px 257 -7.740306 10 C px Vector 165 Occ=0.000000D+00 E= 6.508061D-01 MO Center= -4.8D-01, -3.4D-01, -5.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.461053 1 O s 44 -10.354161 2 N px 72 -9.540232 3 O s 97 7.401041 4 C s 132 6.604662 5 C py 459 -6.547550 17 O s 431 5.964887 16 N px 488 5.847222 18 O s 103 -5.100924 4 C py 169 4.690629 7 C s Vector 166 Occ=0.000000D+00 E= 6.594420D-01 MO Center= -1.7D-01, 1.6D-01, -3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 13.782983 17 O s 431 -12.474733 16 N px 169 11.037650 7 C s 488 -10.951467 18 O s 194 9.551607 8 C s 132 -8.436469 5 C py 252 -7.965828 10 C s 200 7.634357 8 C py 314 6.640156 12 N s 432 -5.957341 16 N py Vector 167 Occ=0.000000D+00 E= 6.643487D-01 MO Center= -8.2D-03, -1.9D-01, -3.9D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.893950 7 C s 43 10.011914 2 N s 223 8.470950 9 C s 257 8.186202 10 C px 102 7.638535 4 C px 314 -7.158407 12 N s 72 -6.715745 3 O s 252 -6.091917 10 C s 131 -6.003056 5 C px 133 5.980800 5 C pz Vector 168 Occ=0.000000D+00 E= 6.689137D-01 MO Center= -7.7D-01, -2.9D-02, -9.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.791783 2 N s 194 7.307924 8 C s 97 -6.580481 4 C s 223 -5.730136 9 C s 103 5.393751 4 C py 165 5.289938 7 C s 252 5.033543 10 C s 431 -4.318099 16 N px 102 4.250774 4 C px 459 3.871026 17 O s Vector 169 Occ=0.000000D+00 E= 6.733410D-01 MO Center= -6.6D-01, 3.8D-01, -6.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.104950 5 C s 401 6.747552 15 O s 169 6.577781 7 C s 223 -6.493771 9 C s 97 -5.955576 4 C s 430 -5.440258 16 N s 229 -4.856608 9 C py 546 -4.622977 23 H s 43 -3.780757 2 N s 314 -3.377467 12 N s Vector 170 Occ=0.000000D+00 E= 6.807767D-01 MO Center= -7.5D-01, 1.3D-01, -9.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.793983 4 C s 223 -6.531355 9 C s 257 -4.942002 10 C px 314 4.641126 12 N s 103 -4.443928 4 C py 286 3.774647 11 C px 43 -3.749340 2 N s 430 3.720241 16 N s 133 3.634531 5 C pz 488 -3.439999 18 O s Vector 171 Occ=0.000000D+00 E= 6.872177D-01 MO Center= -6.5D-01, -4.4D-01, -1.1D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 14.996753 7 C s 169 14.093318 7 C s 14 9.773881 1 O s 103 -8.956854 4 C py 43 -8.898151 2 N s 133 8.723399 5 C pz 430 -7.354634 16 N s 44 -6.766032 2 N px 287 6.316146 11 C py 259 -6.204455 10 C pz Vector 172 Occ=0.000000D+00 E= 6.930976D-01 MO Center= -7.8D-01, -1.5D-01, -1.1D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.345521 7 C s 430 11.682091 16 N s 199 8.854765 8 C px 43 8.500280 2 N s 133 8.062822 5 C pz 102 7.513935 4 C px 130 -7.417472 5 C s 72 -7.091718 3 O s 131 -5.896715 5 C px 44 -5.584379 2 N px Vector 173 Occ=0.000000D+00 E= 7.005356D-01 MO Center= -4.0D-01, 3.7D-01, -1.0D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 10.551340 5 C py 223 -8.716000 9 C s 200 -8.046744 8 C py 314 -6.936716 12 N s 459 -6.889893 17 O s 126 6.241555 5 C s 431 6.136807 16 N px 194 -5.414381 8 C s 432 5.220721 16 N py 43 4.802234 2 N s Vector 174 Occ=0.000000D+00 E= 7.035569D-01 MO Center= 7.2D-02, 1.4D+00, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 12.710012 23 H s 228 7.432317 9 C px 257 -6.689269 10 C px 401 -6.538064 15 O s 199 -6.050620 8 C px 200 5.661047 8 C py 314 -5.443507 12 N s 431 5.349127 16 N px 403 -5.251044 15 O py 252 -5.125445 10 C s Vector 175 Occ=0.000000D+00 E= 7.230645D-01 MO Center= -3.6D-01, -3.5D-01, -4.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.612582 5 C s 169 -9.549206 7 C s 97 -9.501380 4 C s 194 -6.982017 8 C s 148 -5.763191 6 H s 133 -5.677273 5 C pz 430 5.045920 16 N s 252 -4.856548 10 C s 132 -4.754147 5 C py 103 4.588728 4 C py Vector 176 Occ=0.000000D+00 E= 7.316496D-01 MO Center= -1.2D-01, 1.1D-01, -7.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.512214 7 C s 430 14.086896 16 N s 130 -8.971510 5 C s 199 8.596822 8 C px 165 8.483692 7 C s 102 6.671178 4 C px 133 6.699239 5 C pz 198 -6.392126 8 C s 546 -6.332718 23 H s 401 5.728252 15 O s Vector 177 Occ=0.000000D+00 E= 7.416854D-01 MO Center= -6.2D-02, -9.2D-02, -2.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.717483 5 C s 169 11.260408 7 C s 131 -8.700048 5 C px 252 6.418889 10 C s 430 5.312651 16 N s 199 5.262436 8 C px 102 4.769648 4 C px 287 4.702754 11 C py 459 -4.561839 17 O s 343 4.279446 13 O s Vector 178 Occ=0.000000D+00 E= 7.469757D-01 MO Center= 1.2D-02, 3.0D-01, -1.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.031585 7 C s 257 -8.326495 10 C px 228 7.209161 9 C px 252 -6.724211 10 C s 546 6.557516 23 H s 194 6.215548 8 C s 130 -5.850381 5 C s 314 5.238197 12 N s 200 4.856143 8 C py 488 4.569914 18 O s Vector 179 Occ=0.000000D+00 E= 7.595467D-01 MO Center= 5.0D-01, -1.7D-01, -4.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.595715 7 C s 43 12.768956 2 N s 165 9.490153 7 C s 130 -8.552840 5 C s 133 8.550013 5 C pz 287 -7.933241 11 C py 97 -7.711101 4 C s 103 7.386223 4 C py 281 7.032496 11 C s 131 5.267652 5 C px Vector 180 Occ=0.000000D+00 E= 7.693269D-01 MO Center= 9.5D-02, 1.6D-02, -1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 12.445124 12 N s 169 11.311577 7 C s 131 7.115653 5 C px 252 -6.654041 10 C s 546 -5.975719 23 H s 281 5.590984 11 C s 372 -5.343814 14 O s 165 4.673078 7 C s 315 -4.331208 12 N px 287 -4.114586 11 C py Vector 181 Occ=0.000000D+00 E= 7.732338D-01 MO Center= -3.2D-02, -2.7D-01, -2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 -7.784256 5 C px 126 7.168627 5 C s 314 6.405186 12 N s 97 6.077514 4 C s 169 -5.886782 7 C s 310 5.300187 12 N s 257 -5.198175 10 C px 252 -4.850493 10 C s 148 -4.818450 6 H s 149 -4.211947 6 H s Vector 182 Occ=0.000000D+00 E= 7.757347D-01 MO Center= 3.0D-01, -3.9D-01, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.352789 7 C s 314 -10.106558 12 N s 130 -8.272723 5 C s 97 8.103410 4 C s 430 7.988287 16 N s 286 7.662360 11 C px 310 6.869821 12 N s 133 6.441580 5 C pz 223 5.784341 9 C s 148 4.807439 6 H s Vector 183 Occ=0.000000D+00 E= 7.885883D-01 MO Center= -2.4D-01, -9.7D-02, -6.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.761182 7 C s 43 11.792380 2 N s 199 11.430546 8 C px 102 11.179564 4 C px 130 -9.881033 5 C s 133 9.257086 5 C pz 257 8.063868 10 C px 430 7.680754 16 N s 72 -6.648621 3 O s 198 -5.859163 8 C s Vector 184 Occ=0.000000D+00 E= 7.971512D-01 MO Center= 2.0D-01, -4.0D-01, -3.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.278415 7 C s 430 11.480814 16 N s 199 8.996834 8 C px 130 -8.738516 5 C s 131 -7.951211 5 C px 223 7.890145 9 C s 102 7.568440 4 C px 133 7.139620 5 C pz 97 6.943313 4 C s 165 5.144146 7 C s Vector 185 Occ=0.000000D+00 E= 8.098904D-01 MO Center= 6.3D-01, 7.4D-02, -7.3D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.392343 7 C s 430 9.176726 16 N s 130 -8.017217 5 C s 133 6.435084 5 C pz 252 -6.083404 10 C s 194 -5.895702 8 C s 281 -5.778276 11 C s 223 5.348677 9 C s 97 5.302952 4 C s 102 4.929512 4 C px Vector 186 Occ=0.000000D+00 E= 8.170666D-01 MO Center= -1.6D-01, -3.2D-01, -1.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.689201 2 N s 169 13.041305 7 C s 97 -12.062573 4 C s 194 7.197457 8 C s 130 -6.615133 5 C s 401 6.270329 15 O s 223 -5.339168 9 C s 310 5.347708 12 N s 546 -4.905761 23 H s 198 -4.599238 8 C s Vector 187 Occ=0.000000D+00 E= 8.283192D-01 MO Center= 4.3D-01, 5.0D-01, 3.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.495979 9 C s 257 8.326789 10 C px 314 -6.744401 12 N s 228 -6.452144 9 C px 199 5.986525 8 C px 343 5.481656 13 O s 43 -5.409325 2 N s 200 -5.398299 8 C py 310 -5.399863 12 N s 252 -5.193965 10 C s Vector 188 Occ=0.000000D+00 E= 8.439434D-01 MO Center= -6.0D-01, -4.6D-02, -3.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -15.027965 16 N s 194 14.084296 8 C s 43 9.300002 2 N s 546 -6.783631 23 H s 132 6.472777 5 C py 128 -6.205294 5 C py 72 -5.595550 3 O s 252 -5.556399 10 C s 126 -5.333315 5 C s 228 -4.644923 9 C px Vector 189 Occ=0.000000D+00 E= 8.547093D-01 MO Center= -6.4D-01, -5.4D-01, -7.0D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 14.963982 8 C s 97 12.076214 4 C s 169 -10.234694 7 C s 223 -10.250323 9 C s 252 10.217261 10 C s 126 -9.515348 5 C s 43 -9.411770 2 N s 165 -9.068206 7 C s 281 -9.025906 11 C s 39 6.916459 2 N s Vector 190 Occ=0.000000D+00 E= 8.655185D-01 MO Center= 2.3D-01, 5.1D-01, 4.3D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.581177 11 C s 252 -10.262778 10 C s 97 -8.604705 4 C s 169 8.359137 7 C s 130 -6.142570 5 C s 314 5.783826 12 N s 430 5.234627 16 N s 165 5.117113 7 C s 426 -4.823993 16 N s 133 4.366864 5 C pz Vector 191 Occ=0.000000D+00 E= 8.696967D-01 MO Center= -5.0D-01, -1.6D-01, -2.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.657631 5 C s 165 -9.803802 7 C s 169 -9.475718 7 C s 97 -8.731077 4 C s 223 7.541104 9 C s 194 -6.868997 8 C s 133 -6.244187 5 C pz 130 5.818037 5 C s 102 -5.230950 4 C px 39 4.366742 2 N s Vector 192 Occ=0.000000D+00 E= 8.732729D-01 MO Center= 1.8D-01, 2.4D-01, -4.4D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -7.223164 9 C s 314 6.754756 12 N s 194 6.660922 8 C s 97 -5.811204 4 C s 169 5.366719 7 C s 426 -5.371169 16 N s 165 5.094099 7 C s 310 -4.193572 12 N s 130 -4.027161 5 C s 43 3.876332 2 N s Vector 193 Occ=0.000000D+00 E= 8.786961D-01 MO Center= -3.9D-01, -5.1D-01, -3.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.367520 2 N s 430 15.419339 16 N s 130 -10.743152 5 C s 102 8.903380 4 C px 169 8.872028 7 C s 199 7.938002 8 C px 198 -6.290330 8 C s 101 -5.990759 4 C s 223 5.757904 9 C s 131 -5.433704 5 C px Vector 194 Occ=0.000000D+00 E= 8.920833D-01 MO Center= 3.2D-01, -5.1D-01, 2.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 16.442557 11 C s 252 -9.847538 10 C s 97 -7.500491 4 C s 165 -6.789013 7 C s 169 -6.378974 7 C s 254 6.232367 10 C py 430 -6.192292 16 N s 257 5.976684 10 C px 43 -5.602345 2 N s 130 5.461452 5 C s Vector 195 Occ=0.000000D+00 E= 9.025553D-01 MO Center= 7.3D-01, 7.5D-01, 4.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.720094 4 C s 426 5.904944 16 N s 195 5.764321 8 C px 430 5.729423 16 N s 310 -5.515541 12 N s 223 -5.376738 9 C s 194 5.278091 8 C s 281 -5.095241 11 C s 224 4.174960 9 C px 459 -3.541621 17 O s Vector 196 Occ=0.000000D+00 E= 9.110049D-01 MO Center= -1.2D-01, 3.4D-01, -1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -11.375881 11 C s 252 10.810653 10 C s 314 -9.266102 12 N s 98 8.819320 4 C px 128 -7.247309 5 C py 43 7.023650 2 N s 126 6.272042 5 C s 430 6.006247 16 N s 546 5.473172 23 H s 253 -5.332020 10 C px Vector 197 Occ=0.000000D+00 E= 9.183283D-01 MO Center= -6.2D-01, 4.7D-01, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.489435 4 C s 165 -7.989323 7 C s 426 -7.992757 16 N s 194 6.270711 8 C s 281 -5.691240 11 C s 39 -5.321755 2 N s 169 5.140738 7 C s 223 -3.933493 9 C s 252 3.555442 10 C s 224 -3.364725 9 C px Vector 198 Occ=0.000000D+00 E= 9.286089D-01 MO Center= 2.7D-01, -1.7D-01, -2.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.713551 7 C s 281 -7.614102 11 C s 310 7.459929 12 N s 194 -4.373747 8 C s 98 4.141070 4 C px 129 4.005192 5 C pz 259 -3.766765 10 C pz 169 3.680939 7 C s 196 3.589611 8 C py 133 3.277673 5 C pz Vector 199 Occ=0.000000D+00 E= 9.421437D-01 MO Center= 9.7D-01, 1.0D-02, 3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.804140 9 C s 314 9.209314 12 N s 253 7.341267 10 C px 195 -5.856698 8 C px 310 -5.761083 12 N s 128 -5.336294 5 C py 224 -5.288231 9 C px 372 -5.254942 14 O s 132 4.521722 5 C py 401 -4.509387 15 O s Vector 200 Occ=0.000000D+00 E= 9.699250D-01 MO Center= -3.1D-01, -1.1D-01, -2.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.115220 2 N s 252 9.051487 10 C s 39 7.847419 2 N s 169 7.322052 7 C s 99 5.594184 4 C py 430 5.440592 16 N s 131 -5.192477 5 C px 281 -5.080865 11 C s 133 5.038383 5 C pz 426 4.935695 16 N s Vector 201 Occ=0.000000D+00 E= 9.787740D-01 MO Center= 1.6D+00, 9.3D-02, 5.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.271753 9 C s 281 -6.319939 11 C s 286 -5.591764 11 C px 169 -5.220636 7 C s 430 -5.068470 16 N s 254 -4.996870 10 C py 257 4.882655 10 C px 316 -4.665027 12 N py 258 4.538226 10 C py 287 -4.335059 11 C py Vector 202 Occ=0.000000D+00 E= 9.852916D-01 MO Center= -5.9D-01, -1.7D-01, -2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.460077 7 C s 133 8.238743 5 C pz 281 -6.248222 11 C s 254 -4.505910 10 C py 102 4.358636 4 C px 130 -4.089473 5 C s 194 3.509971 8 C s 201 -3.520634 8 C pz 165 -3.217168 7 C s 104 -3.148538 4 C pz Vector 203 Occ=0.000000D+00 E= 9.932667D-01 MO Center= -1.3D+00, -5.7D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 5.349123 8 C py 201 -4.988708 8 C pz 104 4.598935 4 C pz 257 -3.778878 10 C px 230 3.082626 9 C pz 46 -2.879767 2 N pz 126 -2.874064 5 C s 433 2.767280 16 N pz 171 -2.412913 7 C py 229 -2.355201 9 C py Vector 204 Occ=0.000000D+00 E= 1.006011D+00 MO Center= 2.0D-03, -5.9D-03, -4.6D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 4.354678 12 N s 194 -3.518630 8 C s 223 -3.434773 9 C s 132 -3.040938 5 C py 103 2.979495 4 C py 165 2.852661 7 C s 286 -2.852331 11 C px 372 -2.793996 14 O s 254 2.620675 10 C py 401 2.577963 15 O s Vector 205 Occ=0.000000D+00 E= 1.024141D+00 MO Center= -2.7D-01, -5.0D-01, -6.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.723723 5 C s 430 9.398809 16 N s 43 -5.953506 2 N s 194 -5.849390 8 C s 132 -5.347592 5 C py 314 5.059164 12 N s 98 4.157774 4 C px 281 -3.892271 11 C s 99 -3.829942 4 C py 546 3.461012 23 H s Vector 206 Occ=0.000000D+00 E= 1.029511D+00 MO Center= 9.8D-03, 7.8D-02, -1.9D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.461951 8 C s 254 -6.871910 10 C py 281 -6.206517 11 C s 401 -6.060921 15 O s 224 5.759880 9 C px 223 4.430263 9 C s 430 -3.886314 16 N s 282 -2.884042 11 C px 201 2.811070 8 C pz 226 2.737739 9 C pz Vector 207 Occ=0.000000D+00 E= 1.041360D+00 MO Center= -7.2D-01, 2.9D-01, -2.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 23.172876 5 C s 252 -6.753519 10 C s 196 6.278430 8 C py 165 -6.135548 7 C s 225 -5.795896 9 C py 97 -5.657958 4 C s 430 5.005291 16 N s 401 4.766669 15 O s 122 -4.370726 5 C s 194 -4.270886 8 C s Vector 208 Occ=0.000000D+00 E= 1.046223D+00 MO Center= -2.5D-01, 5.4D-01, 5.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.511812 16 N s 169 7.373495 7 C s 194 6.146304 8 C s 426 -5.692286 16 N s 314 -5.580338 12 N s 43 5.024844 2 N s 133 4.829512 5 C pz 310 4.670806 12 N s 130 -4.583642 5 C s 39 -4.132106 2 N s Vector 209 Occ=0.000000D+00 E= 1.049180D+00 MO Center= -5.6D-01, -3.4D-01, -2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.991388 2 N s 126 10.729777 5 C s 132 5.430869 5 C py 430 -5.014940 16 N s 194 -4.927328 8 C s 72 -4.124639 3 O s 195 3.714086 8 C px 314 -3.593723 12 N s 488 3.573773 18 O s 14 -3.382387 1 O s Vector 210 Occ=0.000000D+00 E= 1.066661D+00 MO Center= 5.3D-01, -3.3D-01, -1.7D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.202645 8 C s 97 7.587390 4 C s 43 7.190111 2 N s 39 -5.985874 2 N s 223 -5.737898 9 C s 224 5.503069 9 C px 314 5.241759 12 N s 426 -5.191584 16 N s 196 4.756609 8 C py 281 -4.422446 11 C s Vector 211 Occ=0.000000D+00 E= 1.082610D+00 MO Center= -1.4D-02, 8.9D-02, -1.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 10.702684 9 C px 194 8.455757 8 C s 126 8.229803 5 C s 196 7.082582 8 C py 254 -6.900520 10 C py 97 -6.780750 4 C s 39 5.616935 2 N s 169 -5.507046 7 C s 426 -5.319592 16 N s 252 -4.850870 10 C s Vector 212 Occ=0.000000D+00 E= 1.104755D+00 MO Center= -1.7D-01, -1.9D-01, -3.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.875381 2 N s 254 -5.039190 10 C py 132 4.603889 5 C py 225 -4.162817 9 C py 72 -3.936043 3 O s 224 3.771501 9 C px 281 -3.654551 11 C s 223 3.406947 9 C s 488 3.081280 18 O s 252 -3.003574 10 C s Vector 213 Occ=0.000000D+00 E= 1.116822D+00 MO Center= -8.4D-03, 3.3D-01, -1.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.049527 5 C s 169 -7.230061 7 C s 223 6.924011 9 C s 43 -6.207746 2 N s 194 -5.814669 8 C s 99 -5.557006 4 C py 252 -5.367130 10 C s 97 -5.239532 4 C s 130 3.915629 5 C s 133 -3.915138 5 C pz Vector 214 Occ=0.000000D+00 E= 1.121403D+00 MO Center= -2.1D-03, -1.7D-01, -2.4D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.588539 5 C s 281 -6.595509 11 C s 165 -6.148030 7 C s 254 -4.557976 10 C py 127 4.178134 5 C px 224 4.000666 9 C px 39 -3.805049 2 N s 225 -3.673220 9 C py 99 -3.567983 4 C py 97 3.371767 4 C s Vector 215 Occ=0.000000D+00 E= 1.142469D+00 MO Center= 2.6D-01, 8.0D-01, 7.0D-03, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.617014 9 C s 252 -14.344502 10 C s 225 -9.439229 9 C py 253 9.289548 10 C px 97 -8.685387 4 C s 281 7.714754 11 C s 254 -6.751750 10 C py 282 -6.408435 11 C px 310 -5.981318 12 N s 194 -5.073244 8 C s Vector 216 Occ=0.000000D+00 E= 1.149973D+00 MO Center= -3.7D-01, -5.4D-02, -2.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.812459 8 C s 252 -4.553420 10 C s 131 -4.164154 5 C px 126 -4.091607 5 C s 43 3.990680 2 N s 224 3.511929 9 C px 254 -3.331642 10 C py 430 3.298883 16 N s 223 3.218393 9 C s 99 2.682004 4 C py Vector 217 Occ=0.000000D+00 E= 1.157645D+00 MO Center= -2.3D-01, 3.4D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 23.315779 5 C s 194 -11.787856 8 C s 196 9.062720 8 C py 97 -8.541472 4 C s 127 7.565656 5 C px 281 6.343978 11 C s 252 -5.740455 10 C s 401 5.504587 15 O s 99 -5.049537 4 C py 122 -4.202025 5 C s Vector 218 Occ=0.000000D+00 E= 1.169521D+00 MO Center= 1.2D+00, -1.0D-01, 4.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.529806 9 C s 253 6.527653 10 C px 126 6.203284 5 C s 281 5.873377 11 C s 194 -5.706375 8 C s 43 -5.089562 2 N s 252 -5.080303 10 C s 372 -4.808308 14 O s 97 -4.470631 4 C s 283 4.111853 11 C py Vector 219 Occ=0.000000D+00 E= 1.176717D+00 MO Center= 4.6D-01, 4.7D-01, 5.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.567514 9 C s 194 -14.080129 8 C s 281 12.791229 11 C s 252 -11.371679 10 C s 97 -9.928212 4 C s 126 9.605623 5 C s 165 7.649496 7 C s 169 6.388778 7 C s 282 -5.311033 11 C px 99 -5.245528 4 C py Vector 220 Occ=0.000000D+00 E= 1.183150D+00 MO Center= -1.4D-01, -3.1D-02, -3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.148968 9 C s 252 -11.749576 10 C s 97 -10.303351 4 C s 126 8.746845 5 C s 281 8.454061 11 C s 253 6.033125 10 C px 225 -5.413936 9 C py 283 4.562491 11 C py 165 4.337428 7 C s 401 4.107100 15 O s Vector 221 Occ=0.000000D+00 E= 1.187942D+00 MO Center= -5.2D-01, 3.2D-01, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.810546 5 C s 165 -7.887458 7 C s 426 -7.530240 16 N s 43 -6.877296 2 N s 97 -5.438774 4 C s 223 -5.146990 9 C s 459 5.064094 17 O s 133 -4.590025 5 C pz 169 -4.307223 7 C s 102 -4.164029 4 C px Vector 222 Occ=0.000000D+00 E= 1.191955D+00 MO Center= 6.0D-01, 1.9D-01, 5.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.717284 10 C s 223 -4.839629 9 C s 97 4.570786 4 C s 225 3.773759 9 C py 253 -3.620178 10 C px 165 3.559201 7 C s 126 -3.275953 5 C s 254 3.244671 10 C py 169 3.101098 7 C s 230 -2.721801 9 C pz Vector 223 Occ=0.000000D+00 E= 1.198323D+00 MO Center= -5.3D-01, -1.9D-01, -3.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 9.701255 10 C s 39 6.740762 2 N s 223 -6.621215 9 C s 426 6.351454 16 N s 459 -5.546556 17 O s 430 4.809814 16 N s 257 4.619548 10 C px 225 4.385471 9 C py 127 -4.352591 5 C px 194 4.190328 8 C s Vector 224 Occ=0.000000D+00 E= 1.205175D+00 MO Center= 6.2D-01, -7.7D-01, 7.4D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.583614 5 C s 223 11.522747 9 C s 252 -10.737151 10 C s 194 -9.989359 8 C s 281 9.813079 11 C s 97 -9.349754 4 C s 225 -5.993391 9 C py 253 5.091563 10 C px 127 4.713225 5 C px 99 -4.602103 4 C py Vector 225 Occ=0.000000D+00 E= 1.212682D+00 MO Center= -2.3D-01, -1.6D-01, -9.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.599594 11 C s 252 -9.445926 10 C s 223 8.200434 9 C s 169 7.188285 7 C s 426 -6.189772 16 N s 257 5.926164 10 C px 430 5.474239 16 N s 225 -5.424198 9 C py 132 -5.071393 5 C py 43 4.999514 2 N s Vector 226 Occ=0.000000D+00 E= 1.214708D+00 MO Center= -7.5D-02, 7.5D-01, 1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 -6.380191 8 C px 169 6.099960 7 C s 426 -5.883545 16 N s 98 4.986063 4 C px 224 -4.979409 9 C px 133 4.358352 5 C pz 132 -3.893183 5 C py 200 3.787241 8 C py 282 3.727586 11 C px 165 3.306347 7 C s Vector 227 Occ=0.000000D+00 E= 1.217046D+00 MO Center= -4.0D-01, -1.6D+00, -3.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.749370 5 C s 39 -7.006085 2 N s 194 -6.851764 8 C s 281 6.828988 11 C s 99 -6.363151 4 C py 132 6.064368 5 C py 257 5.256467 10 C px 223 5.161965 9 C s 97 -5.005406 4 C s 127 4.378884 5 C px Vector 228 Occ=0.000000D+00 E= 1.224144D+00 MO Center= -7.2D-02, -6.2D-04, 5.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.721389 8 C s 43 -6.942798 2 N s 72 6.253236 3 O s 430 6.041408 16 N s 488 -5.506821 18 O s 281 -5.186099 11 C s 126 -4.516441 5 C s 257 4.255595 10 C px 431 -4.067051 16 N px 254 -3.895278 10 C py Vector 229 Occ=0.000000D+00 E= 1.236696D+00 MO Center= -1.2D-01, 3.8D-01, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.524599 9 C s 281 -8.845912 11 C s 195 -7.527568 8 C px 43 -7.249285 2 N s 98 5.606841 4 C px 426 -4.803376 16 N s 169 4.766199 7 C s 165 4.528218 7 C s 372 4.391003 14 O s 72 4.352730 3 O s Vector 230 Occ=0.000000D+00 E= 1.242195D+00 MO Center= 6.3D-02, 4.1D-01, -8.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.047728 7 C s 314 8.764301 12 N s 257 -8.439505 10 C px 39 -7.937341 2 N s 430 6.891082 16 N s 165 6.317777 7 C s 103 -6.256713 4 C py 133 5.720085 5 C pz 99 -5.582274 4 C py 223 -5.539067 9 C s Vector 231 Occ=0.000000D+00 E= 1.245027D+00 MO Center= -9.4D-02, 6.4D-01, 7.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.423796 5 C s 314 -6.191809 12 N s 223 -4.780054 9 C s 430 -4.383466 16 N s 257 4.298848 10 C px 281 4.164500 11 C s 228 -4.041962 9 C px 39 -3.833909 2 N s 343 3.839741 13 O s 99 -3.770480 4 C py Vector 232 Occ=0.000000D+00 E= 1.255652D+00 MO Center= 1.3D-01, -5.5D-01, -1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.117053 16 N s 200 -6.360491 8 C py 372 -6.333822 14 O s 314 6.007997 12 N s 229 5.398538 9 C py 194 4.450355 8 C s 488 -4.153140 18 O s 224 3.649571 9 C px 257 -3.453088 10 C px 283 -3.460603 11 C py Vector 233 Occ=0.000000D+00 E= 1.258578D+00 MO Center= 5.3D-02, -4.6D-01, -7.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.182762 5 C s 14 -5.297618 1 O s 43 4.973361 2 N s 372 4.735817 14 O s 343 -4.293635 13 O s 194 -4.086844 8 C s 317 -3.697356 12 N pz 224 -3.616529 9 C px 127 3.470524 5 C px 165 -3.414569 7 C s Vector 234 Occ=0.000000D+00 E= 1.264554D+00 MO Center= 2.2D-01, -1.1D-01, 1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.891849 5 C s 165 -7.402756 7 C s 252 -7.072028 10 C s 488 -7.067940 18 O s 169 -5.072025 7 C s 431 -4.798190 16 N px 44 4.099961 2 N px 430 4.100010 16 N s 72 3.790088 3 O s 283 3.399714 11 C py Vector 235 Occ=0.000000D+00 E= 1.269110D+00 MO Center= 5.0D-01, -1.7D-01, 1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -7.800932 3 O s 14 7.286935 1 O s 223 7.040682 9 C s 430 6.644911 16 N s 44 -5.550100 2 N px 372 5.500301 14 O s 252 4.821909 10 C s 200 -4.719394 8 C py 195 -4.634455 8 C px 459 -4.656967 17 O s Vector 236 Occ=0.000000D+00 E= 1.275343D+00 MO Center= 2.4D-01, -4.1D-02, 2.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.254536 8 C s 252 6.675965 10 C s 14 -5.885528 1 O s 254 -5.829312 10 C py 314 5.368989 12 N s 97 -5.339354 4 C s 283 -4.977946 11 C py 282 -4.898065 11 C px 224 4.091807 9 C px 39 3.807504 2 N s Vector 237 Occ=0.000000D+00 E= 1.282202D+00 MO Center= -2.1D-02, -2.7D-01, -3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.223883 2 N s 194 -6.786781 8 C s 169 5.995905 7 C s 223 5.943843 9 C s 14 -5.507621 1 O s 126 -4.880449 5 C s 165 4.847095 7 C s 488 -4.287857 18 O s 133 3.906103 5 C pz 224 -3.904328 9 C px Vector 238 Occ=0.000000D+00 E= 1.288202D+00 MO Center= -1.8D-01, 1.6D-01, -3.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.501302 8 C s 459 9.495724 17 O s 314 -8.352651 12 N s 488 -7.411649 18 O s 257 6.751772 10 C px 43 6.590087 2 N s 431 -6.438641 16 N px 223 -6.127239 9 C s 426 -4.571070 16 N s 224 3.981097 9 C px Vector 239 Occ=0.000000D+00 E= 1.290248D+00 MO Center= -7.5D-01, -2.3D-01, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 16.427659 10 C s 281 -12.330739 11 C s 39 7.074779 2 N s 43 7.061709 2 N s 169 6.909840 7 C s 283 -6.288754 11 C py 253 -5.122118 10 C px 98 4.790677 4 C px 97 4.113512 4 C s 99 4.092205 4 C py Vector 240 Occ=0.000000D+00 E= 1.292653D+00 MO Center= -4.1D-02, -3.8D-01, 9.8D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 8.544911 10 C s 430 -8.419534 16 N s 43 -6.350382 2 N s 459 6.337616 17 O s 194 -5.772974 8 C s 97 -5.009901 4 C s 169 -4.905719 7 C s 372 -4.541433 14 O s 224 -3.768264 9 C px 195 -3.747884 8 C px Vector 241 Occ=0.000000D+00 E= 1.298459D+00 MO Center= 2.7D-01, 1.5D-01, -1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.947712 1 O s 430 7.406938 16 N s 72 -7.255044 3 O s 44 -6.342570 2 N px 223 -5.505436 9 C s 199 4.987564 8 C px 488 -4.972116 18 O s 252 4.706883 10 C s 97 4.421796 4 C s 126 -4.308508 5 C s Vector 242 Occ=0.000000D+00 E= 1.304867D+00 MO Center= 5.3D-02, 3.1D-01, 5.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 10.931504 10 C s 343 10.144114 13 O s 314 -9.188810 12 N s 194 -7.109172 8 C s 257 5.563497 10 C px 426 5.075466 16 N s 224 -5.011563 9 C px 488 -4.627648 18 O s 200 -4.449800 8 C py 97 -4.381944 4 C s Vector 243 Occ=0.000000D+00 E= 1.311861D+00 MO Center= 5.0D-01, 3.5D-01, 3.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.628169 5 C s 252 -7.498834 10 C s 459 -7.051221 17 O s 372 -5.526622 14 O s 194 -4.987630 8 C s 430 4.332286 16 N s 488 4.066868 18 O s 431 3.960286 16 N px 43 -3.912928 2 N s 225 -3.569736 9 C py Vector 244 Occ=0.000000D+00 E= 1.324547D+00 MO Center= -2.1D-01, 1.7D-01, -3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.629396 12 N s 343 -9.858934 13 O s 169 -9.236075 7 C s 257 -7.231812 10 C px 488 -5.752882 18 O s 459 5.682077 17 O s 133 -5.538034 5 C pz 194 -5.499199 8 C s 165 -5.240371 7 C s 224 -4.955294 9 C px Vector 245 Occ=0.000000D+00 E= 1.328016D+00 MO Center= 1.1D+00, -5.9D-01, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.567267 12 N s 43 12.076087 2 N s 372 -10.292612 14 O s 252 -8.806979 10 C s 257 -7.042637 10 C px 97 -6.820862 4 C s 14 -6.374769 1 O s 281 5.676435 11 C s 169 5.603370 7 C s 317 4.999381 12 N pz Vector 246 Occ=0.000000D+00 E= 1.330747D+00 MO Center= -1.5D-01, 1.8D-02, -1.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -12.875393 9 C s 97 12.709837 4 C s 194 8.032706 8 C s 43 -6.424752 2 N s 314 6.200780 12 N s 397 6.057584 15 O s 126 -5.631821 5 C s 103 -5.570890 4 C py 14 5.067293 1 O s 372 -5.091245 14 O s Vector 247 Occ=0.000000D+00 E= 1.340248D+00 MO Center= 6.7D-01, -4.2D-01, 3.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.254039 5 C s 343 -12.262512 13 O s 281 11.674265 11 C s 97 -9.768810 4 C s 252 -8.858602 10 C s 372 8.021927 14 O s 43 -7.248161 2 N s 430 -7.028503 16 N s 317 -6.550333 12 N pz 314 5.879895 12 N s Vector 248 Occ=0.000000D+00 E= 1.352061D+00 MO Center= 6.2D-01, -2.2D-01, 4.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 15.605840 12 N s 281 -10.377072 11 C s 343 -8.796938 13 O s 257 -8.337160 10 C px 169 -8.290936 7 C s 430 -6.000457 16 N s 126 5.730812 5 C s 339 5.741515 13 O s 254 -5.526608 10 C py 224 5.300429 9 C px Vector 249 Occ=0.000000D+00 E= 1.354186D+00 MO Center= 2.1D-01, -8.6D-01, 1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 17.435921 11 C s 223 12.848375 9 C s 194 -11.889000 8 C s 72 9.903059 3 O s 43 -8.651560 2 N s 169 6.708473 7 C s 252 -6.438413 10 C s 195 -6.316821 8 C px 430 5.945768 16 N s 459 -5.906573 17 O s Vector 250 Occ=0.000000D+00 E= 1.361150D+00 MO Center= -5.2D-01, 7.0D-01, 2.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.768450 16 N s 223 -9.176196 9 C s 200 -8.023169 8 C py 488 -7.997444 18 O s 459 -7.693189 17 O s 484 7.339911 18 O s 314 -7.020836 12 N s 194 -5.567979 8 C s 257 5.347349 10 C px 14 -4.420344 1 O s Vector 251 Occ=0.000000D+00 E= 1.371830D+00 MO Center= -4.3D-01, 2.3D-02, -4.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 9.849505 16 N s 14 8.556407 1 O s 126 6.563989 5 C s 72 -6.270621 3 O s 488 -6.024128 18 O s 98 5.991660 4 C px 45 5.588111 2 N py 44 -5.433232 2 N px 281 -5.422333 11 C s 128 -5.352620 5 C py Vector 252 Occ=0.000000D+00 E= 1.374499D+00 MO Center= -1.1D-01, 5.8D-01, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.998850 2 N s 281 -12.184772 11 C s 194 10.841739 8 C s 126 -9.714507 5 C s 314 8.947491 12 N s 488 8.634309 18 O s 459 -8.216569 17 O s 169 8.079693 7 C s 431 7.596354 16 N px 257 -6.710723 10 C px Vector 253 Occ=0.000000D+00 E= 1.380816D+00 MO Center= -9.9D-02, -1.0D+00, -3.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.476051 7 C s 430 12.253358 16 N s 14 -12.165273 1 O s 372 11.179620 14 O s 43 10.508226 2 N s 281 9.965471 11 C s 343 -9.358022 13 O s 97 -8.184212 4 C s 98 -7.419413 4 C px 282 -7.366319 11 C px Vector 254 Occ=0.000000D+00 E= 1.394995D+00 MO Center= -9.8D-02, 3.4D-01, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.709210 12 N s 43 -8.023191 2 N s 281 7.975819 11 C s 488 -7.980500 18 O s 223 -7.672068 9 C s 194 -5.813399 8 C s 459 5.831986 17 O s 343 -5.749145 13 O s 254 5.004417 10 C py 257 -4.765639 10 C px Vector 255 Occ=0.000000D+00 E= 1.407592D+00 MO Center= -2.4D-01, -2.5D-01, -3.4D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 11.980362 16 N s 223 -7.500781 9 C s 165 6.834040 7 C s 126 -6.287335 5 C s 199 5.689640 8 C px 127 -5.532430 5 C px 200 -5.087937 8 C py 133 4.979029 5 C pz 488 -4.361882 18 O s 14 3.665549 1 O s Vector 256 Occ=0.000000D+00 E= 1.412837D+00 MO Center= -2.6D-01, 4.4D-01, -3.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 14.039685 17 O s 488 -11.913334 18 O s 431 -8.456961 16 N px 281 -8.300126 11 C s 252 8.051078 10 C s 432 -7.626770 16 N py 97 6.948600 4 C s 43 -6.342016 2 N s 372 -5.534654 14 O s 314 5.318030 12 N s Vector 257 Occ=0.000000D+00 E= 1.417373D+00 MO Center= -5.3D-01, -2.0D-01, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.333914 4 C s 126 -12.154351 5 C s 14 -10.997778 1 O s 72 10.489725 3 O s 459 10.079711 17 O s 194 7.901446 8 C s 281 -7.836006 11 C s 44 7.493558 2 N px 132 -6.816150 5 C py 431 -6.302766 16 N px Vector 258 Occ=0.000000D+00 E= 1.428072D+00 MO Center= -5.9D-01, 4.2D-01, -3.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 18.006254 8 C s 223 -12.545294 9 C s 488 -10.743985 18 O s 431 -8.859449 16 N px 225 8.547107 9 C py 281 -8.349283 11 C s 252 7.715877 10 C s 195 7.326885 8 C px 459 7.060941 17 O s 253 -6.767620 10 C px Vector 259 Occ=0.000000D+00 E= 1.439306D+00 MO Center= -9.1D-01, -7.3D-01, -2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.999231 2 N s 72 -15.599359 3 O s 430 -13.281546 16 N s 459 11.678965 17 O s 97 -11.583089 4 C s 126 10.845544 5 C s 44 -9.323575 2 N px 102 7.389939 4 C px 286 -7.177734 11 C px 68 6.604868 3 O s Vector 260 Occ=0.000000D+00 E= 1.445073D+00 MO Center= -7.3D-01, 1.4D-01, -6.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.009465 4 C s 169 -7.996163 7 C s 126 -6.759861 5 C s 165 -6.385932 7 C s 430 -5.869010 16 N s 488 5.534976 18 O s 252 5.303047 10 C s 484 -4.002306 18 O s 130 3.562892 5 C s 99 3.529567 4 C py Vector 261 Occ=0.000000D+00 E= 1.449655D+00 MO Center= -5.5D-01, 1.9D-01, -2.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 12.729367 10 C s 126 -9.103298 5 C s 169 -9.089337 7 C s 165 -6.273463 7 C s 430 5.617864 16 N s 224 -4.936518 9 C px 397 4.746417 15 O s 99 4.597618 4 C py 195 -4.580641 8 C px 223 -4.396541 9 C s Vector 262 Occ=0.000000D+00 E= 1.454000D+00 MO Center= 3.7D-02, -3.9D-01, -3.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 25.111099 4 C s 281 -13.106540 11 C s 194 10.147442 8 C s 126 -9.750526 5 C s 223 -9.227490 9 C s 195 7.468600 8 C px 165 -7.376090 7 C s 169 -6.023922 7 C s 282 5.762547 11 C px 343 -5.674064 13 O s Vector 263 Occ=0.000000D+00 E= 1.464197D+00 MO Center= -7.9D-01, 7.1D-01, -4.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 14.105451 8 C s 223 -13.121210 9 C s 488 9.647583 18 O s 43 -7.933174 2 N s 165 -7.000884 7 C s 431 6.852403 16 N px 430 -5.890056 16 N s 169 -5.270034 7 C s 432 5.150359 16 N py 459 -5.051462 17 O s Vector 264 Occ=0.000000D+00 E= 1.468525D+00 MO Center= -3.2D-01, -4.2D-01, -4.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 16.221576 11 C s 97 -10.850907 4 C s 169 -9.610645 7 C s 252 -9.123266 10 C s 314 -8.510625 12 N s 372 7.964072 14 O s 257 7.762988 10 C px 14 6.565886 1 O s 72 -6.215149 3 O s 165 -6.136845 7 C s Vector 265 Occ=0.000000D+00 E= 1.483257D+00 MO Center= -6.5D-01, -1.0D+00, -6.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.918207 7 C s 126 -15.316145 5 C s 72 -13.303132 3 O s 44 -12.503509 2 N px 14 12.400241 1 O s 165 10.720520 7 C s 97 9.639966 4 C s 130 -8.913363 5 C s 102 8.509025 4 C px 281 8.026012 11 C s Vector 266 Occ=0.000000D+00 E= 1.487890D+00 MO Center= -2.0D-01, 4.8D-01, -3.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.016984 5 C s 194 -12.685753 8 C s 169 -9.334291 7 C s 200 -8.029869 8 C py 196 6.249427 8 C py 224 5.914717 9 C px 132 5.294993 5 C py 254 -5.276258 10 C py 97 -5.249431 4 C s 195 5.109081 8 C px Vector 267 Occ=0.000000D+00 E= 1.503262D+00 MO Center= -2.5D-01, 1.1D-01, -5.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -21.586339 9 C s 252 20.889410 10 C s 97 20.165569 4 C s 281 -20.123372 11 C s 282 11.268166 11 C px 225 10.143481 9 C py 98 9.765585 4 C px 253 -9.671464 10 C px 194 9.155023 8 C s 169 -7.580537 7 C s Vector 268 Occ=0.000000D+00 E= 1.506447D+00 MO Center= -6.5D-01, -2.5D-01, -4.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 8.749710 8 C px 128 8.615526 5 C py 98 -6.802995 4 C px 165 -6.759283 7 C s 194 6.455412 8 C s 224 6.307122 9 C px 68 6.031046 3 O s 169 -5.668461 7 C s 484 -5.126579 18 O s 455 4.967656 17 O s Vector 269 Occ=0.000000D+00 E= 1.518960D+00 MO Center= -4.2D-01, 6.0D-01, -2.9D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 15.097843 10 C s 126 -11.132815 5 C s 223 -8.611108 9 C s 97 7.283206 4 C s 254 5.623812 10 C py 194 5.519364 8 C s 281 -5.185812 11 C s 99 5.056799 4 C py 225 4.699088 9 C py 455 4.600131 17 O s Vector 270 Occ=0.000000D+00 E= 1.523029D+00 MO Center= -2.3D-01, -5.4D-02, -5.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.648561 7 C s 43 10.512509 2 N s 430 10.057536 16 N s 199 7.295057 8 C px 252 7.319345 10 C s 130 -7.136813 5 C s 165 7.028833 7 C s 102 6.527820 4 C px 98 6.201794 4 C px 254 5.364619 10 C py Vector 271 Occ=0.000000D+00 E= 1.526736D+00 MO Center= -6.2D-02, -2.4D-01, -5.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 20.243841 5 C s 97 -17.567964 4 C s 127 7.609085 5 C px 99 -6.300357 4 C py 252 -5.871322 10 C s 196 5.597474 8 C py 169 -5.167284 7 C s 223 4.762008 9 C s 224 4.762534 9 C px 133 -4.589736 5 C pz Vector 272 Occ=0.000000D+00 E= 1.534959D+00 MO Center= 3.7D-01, 4.2D-01, 4.9D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 23.258687 9 C s 252 -10.502455 10 C s 314 -7.632712 12 N s 253 6.822814 10 C px 281 6.340015 11 C s 126 -6.097832 5 C s 339 -5.921605 13 O s 430 5.810551 16 N s 194 -5.458811 8 C s 225 -5.472826 9 C py Vector 273 Occ=0.000000D+00 E= 1.548596D+00 MO Center= -2.5D-02, -9.1D-02, -3.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 15.796755 10 C s 223 -10.971897 9 C s 195 10.276636 8 C px 281 -9.926539 11 C s 224 5.836785 9 C px 128 5.525897 5 C py 254 -4.905992 10 C py 314 -4.797014 12 N s 459 -4.660638 17 O s 430 4.309503 16 N s Vector 274 Occ=0.000000D+00 E= 1.551475D+00 MO Center= -2.6D-01, 7.0D-02, -8.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.715675 5 C s 97 -13.033657 4 C s 252 -12.611184 10 C s 281 8.827180 11 C s 196 5.777106 8 C py 169 5.685930 7 C s 99 -5.569952 4 C py 43 5.518473 2 N s 194 -5.450533 8 C s 546 -4.866317 23 H s Vector 275 Occ=0.000000D+00 E= 1.559634D+00 MO Center= 4.2D-02, 2.5D-01, -2.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 16.416632 8 C s 126 -11.112779 5 C s 281 10.716202 11 C s 196 -6.978863 8 C py 430 -6.790357 16 N s 314 -4.707049 12 N s 97 -4.556163 4 C s 128 -4.257452 5 C py 165 -4.156617 7 C s 252 -4.161952 10 C s Vector 276 Occ=0.000000D+00 E= 1.572442D+00 MO Center= 3.1D-01, 4.5D-01, -1.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 18.067850 5 C s 169 -14.616046 7 C s 43 -10.163080 2 N s 252 -8.944285 10 C s 97 -8.684899 4 C s 430 -8.547203 16 N s 130 7.413494 5 C s 223 -7.077977 9 C s 196 6.024787 8 C py 99 -5.660474 4 C py Vector 277 Occ=0.000000D+00 E= 1.591838D+00 MO Center= -7.5D-01, -2.7D-02, -4.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 19.019292 5 C s 97 -13.721684 4 C s 194 -7.829631 8 C s 99 -6.192631 4 C py 128 -5.978467 5 C py 426 -4.828854 16 N s 223 4.749525 9 C s 196 4.555940 8 C py 165 4.402120 7 C s 281 4.136950 11 C s Vector 278 Occ=0.000000D+00 E= 1.603815D+00 MO Center= 2.0D-01, -3.4D-01, 1.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 19.074331 11 C s 252 -11.288702 10 C s 97 -10.764821 4 C s 169 -7.307942 7 C s 126 7.158586 5 C s 194 -5.002933 8 C s 165 -4.484030 7 C s 98 -4.391429 4 C px 427 -4.272812 16 N px 196 3.945937 8 C py Vector 279 Occ=0.000000D+00 E= 1.615442D+00 MO Center= -1.7D-01, 4.2D-01, -2.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -36.885976 8 C s 126 35.798721 5 C s 252 -23.475927 10 C s 223 21.100042 9 C s 99 -12.418343 4 C py 281 12.194554 11 C s 196 11.533128 8 C py 224 -10.588721 9 C px 127 9.808119 5 C px 283 9.736039 11 C py Vector 280 Occ=0.000000D+00 E= 1.623356D+00 MO Center= -1.6D-01, 4.3D-02, -2.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.351511 9 C s 126 -11.102004 5 C s 99 8.915690 4 C py 254 -8.492248 10 C py 97 8.056643 4 C s 165 -7.952113 7 C s 281 -7.979370 11 C s 127 -6.657384 5 C px 169 -6.551930 7 C s 283 -6.476217 11 C py Vector 281 Occ=0.000000D+00 E= 1.625988D+00 MO Center= -8.4D-01, 3.6D-01, -7.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.429858 11 C s 126 11.279450 5 C s 169 -10.875760 7 C s 194 -8.226407 8 C s 252 -7.224666 10 C s 130 6.555787 5 C s 430 -6.420689 16 N s 165 -6.204228 7 C s 254 6.101357 10 C py 133 -5.952294 5 C pz Vector 282 Occ=0.000000D+00 E= 1.643596D+00 MO Center= -6.8D-01, 2.1D-01, -2.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.386545 5 C s 223 11.051934 9 C s 194 -8.679112 8 C s 254 -8.505012 10 C py 281 -8.049468 11 C s 225 -7.826954 9 C py 196 7.619698 8 C py 165 7.250940 7 C s 169 7.184003 7 C s 426 -4.604614 16 N s Vector 283 Occ=0.000000D+00 E= 1.651941D+00 MO Center= -3.5D-01, -1.1D+00, -2.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.170115 11 C s 194 8.372026 8 C s 223 -7.857637 9 C s 165 -4.305337 7 C s 98 -4.072008 4 C px 196 -3.727979 8 C py 310 -3.728686 12 N s 43 3.585737 2 N s 195 3.411486 8 C px 225 3.408950 9 C py Vector 284 Occ=0.000000D+00 E= 1.660555D+00 MO Center= -7.4D-01, -8.3D-02, -5.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.122186 4 C s 281 -12.014743 11 C s 252 6.650825 10 C s 165 -6.162711 7 C s 43 -5.914092 2 N s 169 -5.444539 7 C s 194 5.189602 8 C s 314 -5.181518 12 N s 430 -4.907497 16 N s 426 -4.587023 16 N s Vector 285 Occ=0.000000D+00 E= 1.670105D+00 MO Center= -2.7D-01, -9.2D-02, -3.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 19.200203 5 C s 194 -11.498102 8 C s 97 -9.161365 4 C s 281 -6.679116 11 C s 43 5.793875 2 N s 430 5.010561 16 N s 122 -4.924771 5 C s 252 4.562802 10 C s 145 -4.384115 5 C dzz 253 -3.653044 10 C px Vector 286 Occ=0.000000D+00 E= 1.683044D+00 MO Center= -3.3D-02, -9.6D-02, -3.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.902147 4 C s 126 6.327775 5 C s 484 -6.045669 18 O s 128 5.816565 5 C py 252 -5.530958 10 C s 281 5.198024 11 C s 427 -4.787409 16 N px 254 4.554146 10 C py 455 4.453396 17 O s 169 3.831985 7 C s Vector 287 Occ=0.000000D+00 E= 1.690464D+00 MO Center= 5.0D-01, -8.8D-01, 7.2D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.617892 9 C s 169 6.197271 7 C s 97 5.866316 4 C s 126 -5.531710 5 C s 281 4.648111 11 C s 287 -4.639011 11 C py 426 -4.587306 16 N s 536 -4.535791 22 H s 132 -4.273544 5 C py 225 -4.115861 9 C py Vector 288 Occ=0.000000D+00 E= 1.701509D+00 MO Center= -8.5D-01, -3.9D-01, -3.7D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 29.799517 5 C s 196 6.560266 8 C py 426 -6.446267 16 N s 122 -5.919576 5 C s 97 -4.989701 4 C s 148 -4.395326 6 H s 145 -4.230666 5 C dzz 98 4.204887 4 C px 252 -4.044007 10 C s 140 -3.746331 5 C dxx Vector 289 Occ=0.000000D+00 E= 1.711096D+00 MO Center= 3.5D-01, -7.3D-01, -4.4D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.059498 9 C s 310 -7.471440 12 N s 252 -6.546916 10 C s 195 -5.773372 8 C px 253 5.522782 10 C px 128 -5.110442 5 C py 224 -5.003121 9 C px 43 -4.707217 2 N s 225 -4.724396 9 C py 39 -4.601301 2 N s Vector 290 Occ=0.000000D+00 E= 1.730645D+00 MO Center= -5.1D-01, -1.2D-01, -4.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 14.911603 10 C s 223 -12.504970 9 C s 194 11.570624 8 C s 196 -9.652751 8 C py 225 8.591829 9 C py 97 8.410321 4 C s 126 -8.413363 5 C s 281 -7.347212 11 C s 426 6.989334 16 N s 127 -6.751699 5 C px Vector 291 Occ=0.000000D+00 E= 1.733456D+00 MO Center= -1.1D-01, 6.1D-01, 8.9D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 5.142297 16 N s 126 4.826587 5 C s 98 4.442915 4 C px 128 -4.434299 5 C py 196 -4.281319 8 C py 223 4.297188 9 C s 401 -4.098031 15 O s 225 3.862378 9 C py 194 -3.732657 8 C s 546 3.316861 23 H s Vector 292 Occ=0.000000D+00 E= 1.753599D+00 MO Center= -5.2D-03, 4.0D-01, -3.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.503069 9 C s 252 -10.730899 10 C s 126 10.259990 5 C s 194 -8.511418 8 C s 225 -8.540959 9 C py 169 -7.652836 7 C s 196 7.429201 8 C py 98 5.925703 4 C px 253 5.610119 10 C px 397 4.762324 15 O s Vector 293 Occ=0.000000D+00 E= 1.760631D+00 MO Center= 3.4D-01, -6.9D-02, -1.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 10.446782 10 C py 98 8.854150 4 C px 128 -8.375572 5 C py 283 7.396665 11 C py 282 7.046892 11 C px 97 -6.669433 4 C s 252 -6.654783 10 C s 99 -5.840639 4 C py 430 5.440709 16 N s 281 5.273841 11 C s Vector 294 Occ=0.000000D+00 E= 1.766113D+00 MO Center= -4.9D-02, -2.9D-01, -3.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 8.499045 9 C px 195 7.517474 8 C px 223 -6.748073 9 C s 310 6.017664 12 N s 254 -5.338210 10 C py 194 5.167628 8 C s 169 -5.063440 7 C s 39 -4.274395 2 N s 253 -4.255266 10 C px 281 -3.914113 11 C s Vector 295 Occ=0.000000D+00 E= 1.779533D+00 MO Center= -3.7D-01, -3.0D-01, -6.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.271790 8 C s 196 -6.498088 8 C py 225 6.144122 9 C py 97 -5.946543 4 C s 126 -5.511160 5 C s 253 -5.289107 10 C px 397 -4.795507 15 O s 310 4.733856 12 N s 252 3.774694 10 C s 223 -3.748016 9 C s Vector 296 Occ=0.000000D+00 E= 1.792709D+00 MO Center= -9.7D-01, -3.3D-01, -6.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -12.225203 9 C s 194 11.623955 8 C s 281 -10.039819 11 C s 131 7.904313 5 C px 252 7.714795 10 C s 97 7.568915 4 C s 126 4.695874 5 C s 224 4.486013 9 C px 225 3.936423 9 C py 129 -3.883970 5 C pz Vector 297 Occ=0.000000D+00 E= 1.816934D+00 MO Center= 1.9D-01, -2.2D-01, -2.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.538743 5 C s 223 11.692034 9 C s 194 -8.772749 8 C s 310 -7.517677 12 N s 195 -7.459197 8 C px 253 7.495812 10 C px 127 6.160005 5 C px 224 -6.027884 9 C px 426 -5.843241 16 N s 122 -4.899017 5 C s Vector 298 Occ=0.000000D+00 E= 1.828013D+00 MO Center= 3.2D-01, -4.2D-02, 2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.450650 5 C s 430 -5.763190 16 N s 97 -5.500439 4 C s 252 -4.792581 10 C s 194 4.364663 8 C s 196 3.841430 8 C py 224 3.292047 9 C px 200 2.997113 8 C py 281 2.958394 11 C s 314 2.603284 12 N s Vector 299 Occ=0.000000D+00 E= 1.839659D+00 MO Center= 4.2D-01, 7.6D-02, -2.8D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.240701 5 C s 281 8.493640 11 C s 97 -6.660560 4 C s 127 4.913695 5 C px 39 -4.677789 2 N s 310 -4.689796 12 N s 99 -4.532648 4 C py 254 4.439149 10 C py 122 -3.389209 5 C s 43 3.349053 2 N s Vector 300 Occ=0.000000D+00 E= 1.868272D+00 MO Center= -7.0D-01, 3.9D-02, -6.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 11.597108 7 C s 126 -7.953388 5 C s 161 -5.165016 7 C s 430 5.061620 16 N s 43 4.925120 2 N s 310 4.240255 12 N s 182 -4.014459 7 C dyy 102 3.787639 4 C px 133 3.773842 5 C pz 179 -3.757054 7 C dxx Vector 301 Occ=0.000000D+00 E= 1.887502D+00 MO Center= -1.2D-01, -1.0D+00, -3.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.685363 5 C s 165 -9.169302 7 C s 223 -5.493057 9 C s 252 5.355397 10 C s 97 5.183422 4 C s 128 4.116397 5 C py 161 3.916632 7 C s 122 -3.676822 5 C s 426 -3.661414 16 N s 43 -3.508628 2 N s Vector 302 Occ=0.000000D+00 E= 1.890567D+00 MO Center= 7.5D-02, 5.2D-01, 5.6D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.043306 9 C s 195 -6.064173 8 C px 128 -5.113600 5 C py 97 -4.113171 4 C s 127 3.320747 5 C px 39 -3.192834 2 N s 194 -2.907541 8 C s 224 -2.919012 9 C px 311 2.456404 12 N px 99 -2.425121 4 C py Vector 303 Occ=0.000000D+00 E= 1.911977D+00 MO Center= 1.1D+00, 5.2D-02, 3.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.337611 5 C s 310 -6.346882 12 N s 195 5.205059 8 C px 426 5.022805 16 N s 223 -3.970039 9 C s 428 -3.829965 16 N py 165 -3.320987 7 C s 196 -3.147161 8 C py 97 -2.982363 4 C s 397 -2.556980 15 O s Vector 304 Occ=0.000000D+00 E= 1.918780D+00 MO Center= 8.8D-01, 5.6D-02, 4.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.998180 12 N s 126 4.223163 5 C s 39 -3.627801 2 N s 253 -3.516065 10 C px 41 -3.030431 2 N py 99 -2.804637 4 C py 269 2.801823 10 C dyy 339 2.711015 13 O s 223 2.352916 9 C s 72 -2.312252 3 O s Vector 305 Occ=0.000000D+00 E= 1.942971D+00 MO Center= 5.0D-01, 4.0D-01, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.583271 11 C s 194 -11.102568 8 C s 223 10.461255 9 C s 253 9.396015 10 C px 252 -9.161350 10 C s 224 -6.727375 9 C px 97 -5.816407 4 C s 310 -4.865325 12 N s 426 4.824740 16 N s 225 -4.741343 9 C py Vector 306 Occ=0.000000D+00 E= 1.960417D+00 MO Center= -1.4D-01, -1.3D+00, -1.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.808518 9 C s 310 -10.706703 12 N s 194 -9.446214 8 C s 253 8.316138 10 C px 99 8.142642 4 C py 39 7.149887 2 N s 252 -6.851158 10 C s 314 6.496353 12 N s 426 -6.335844 16 N s 196 6.043243 8 C py Vector 307 Occ=0.000000D+00 E= 1.981232D+00 MO Center= 3.4D-02, 5.1D-01, 1.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.163321 9 C s 196 8.068067 8 C py 426 -7.484508 16 N s 314 -6.952633 12 N s 194 -6.706661 8 C s 195 -6.433721 8 C px 225 -6.095041 9 C py 39 6.006139 2 N s 252 -5.957665 10 C s 428 4.550659 16 N py Vector 308 Occ=0.000000D+00 E= 1.999653D+00 MO Center= -8.5D-01, -6.8D-01, -2.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.691940 11 C s 126 -5.479029 5 C s 165 5.197447 7 C s 98 -4.864748 4 C px 310 4.013502 12 N s 40 3.886427 2 N px 10 -3.637236 1 O s 194 3.539764 8 C s 41 -3.198416 2 N py 68 3.002117 3 O s Vector 309 Occ=0.000000D+00 E= 2.002038D+00 MO Center= -2.9D-01, 6.2D-01, 3.9D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.687132 5 C s 223 -7.197411 9 C s 195 6.548214 8 C px 165 -6.456428 7 C s 281 -5.521285 11 C s 224 5.260274 9 C px 196 4.798332 8 C py 169 -4.640991 7 C s 197 3.919472 8 C pz 128 3.852777 5 C py Vector 310 Occ=0.000000D+00 E= 2.029612D+00 MO Center= -5.2D-01, 1.2D+00, 9.5D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 15.137327 16 N s 430 -8.050010 16 N s 310 -5.627638 12 N s 281 -5.144290 11 C s 196 -4.629498 8 C py 252 4.457744 10 C s 97 3.971602 4 C s 314 3.664150 12 N s 422 -3.370519 16 N s 311 3.191512 12 N px Vector 311 Occ=0.000000D+00 E= 2.038149D+00 MO Center= -7.2D-01, -1.5D+00, -3.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 16.230796 2 N s 99 8.864808 4 C py 43 -7.859842 2 N s 254 -6.697744 10 C py 283 -5.506544 11 C py 281 -4.950874 11 C s 426 -4.709184 16 N s 126 -4.645454 5 C s 128 4.051703 5 C py 224 4.000602 9 C px Vector 312 Occ=0.000000D+00 E= 2.051393D+00 MO Center= -6.1D-01, -2.9D-01, -1.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.306525 2 N s 98 6.752182 4 C px 310 -6.088415 12 N s 43 -5.851049 2 N s 41 5.005253 2 N py 165 4.902500 7 C s 122 4.560012 5 C s 140 4.298094 5 C dxx 196 4.091163 8 C py 252 -4.059538 10 C s Vector 313 Occ=0.000000D+00 E= 2.060361D+00 MO Center= -8.8D-01, -1.9D-02, -1.8D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 9.480127 5 C py 196 7.671288 8 C py 195 5.906087 8 C px 39 -5.829957 2 N s 426 -5.749547 16 N s 194 -4.446716 8 C s 224 4.184247 9 C px 98 -3.981684 4 C px 197 3.895076 8 C pz 225 -3.784418 9 C py Vector 314 Occ=0.000000D+00 E= 2.080497D+00 MO Center= -5.8D-01, 2.3D-01, -1.6D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 11.204421 5 C py 194 -8.376663 8 C s 39 -7.261378 2 N s 98 -6.893754 4 C px 252 -6.170084 10 C s 281 6.176532 11 C s 426 5.605689 16 N s 223 5.380261 9 C s 225 -4.996672 9 C py 196 3.846042 8 C py Vector 315 Occ=0.000000D+00 E= 2.099737D+00 MO Center= 2.6D-01, 4.6D-01, 2.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.055631 9 C s 281 10.717334 11 C s 252 -9.129497 10 C s 194 -8.634471 8 C s 98 -8.212506 4 C px 225 -7.725667 9 C py 195 -7.620067 8 C px 253 7.328043 10 C px 282 -6.034724 11 C px 224 -5.373049 9 C px Vector 316 Occ=0.000000D+00 E= 2.118837D+00 MO Center= 8.6D-01, 4.6D-01, 4.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.561532 5 C s 281 5.109765 11 C s 223 -4.789721 9 C s 254 3.910103 10 C py 98 -3.422066 4 C px 122 -3.391220 5 C s 426 -3.315462 16 N s 140 -2.939819 5 C dxx 225 2.625557 9 C py 97 -2.161124 4 C s Vector 317 Occ=0.000000D+00 E= 2.121997D+00 MO Center= 1.1D-01, -6.9D-01, 9.6D-03, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.312235 2 N s 281 4.510592 11 C s 426 4.373548 16 N s 195 4.309983 8 C px 43 -4.066271 2 N s 194 -3.994199 8 C s 128 3.905559 5 C py 253 3.462306 10 C px 252 -3.099929 10 C s 196 2.683624 8 C py Vector 318 Occ=0.000000D+00 E= 2.158613D+00 MO Center= 2.4D-01, 3.7D-01, 3.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -9.631388 11 C s 126 9.278550 5 C s 254 -6.202109 10 C py 169 5.204877 7 C s 43 5.118590 2 N s 196 4.727423 8 C py 224 3.863645 9 C px 430 3.614390 16 N s 39 -3.447712 2 N s 295 -3.451445 11 C dxx Vector 319 Occ=0.000000D+00 E= 2.184141D+00 MO Center= -2.9D-02, 9.4D-01, 1.9D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.400436 4 C s 426 7.385978 16 N s 126 -6.935894 5 C s 196 -6.209919 8 C py 169 -6.166650 7 C s 194 5.507543 8 C s 127 -5.051730 5 C px 225 4.883080 9 C py 223 -4.359530 9 C s 281 -4.169962 11 C s Vector 320 Occ=0.000000D+00 E= 2.206780D+00 MO Center= -5.9D-01, -1.1D+00, -2.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.389610 5 C s 194 -7.166312 8 C s 310 6.993544 12 N s 196 6.785743 8 C py 127 5.865527 5 C px 99 -5.706095 4 C py 97 -5.082486 4 C s 169 4.736928 7 C s 430 3.743128 16 N s 209 -2.843439 8 C dxy Vector 321 Occ=0.000000D+00 E= 2.226133D+00 MO Center= 2.2D-01, 2.3D-01, 2.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 10.177446 16 N s 223 -7.704856 9 C s 195 5.066234 8 C px 252 4.248732 10 C s 296 3.564006 11 C dxy 112 3.448658 4 C dxy 428 -3.380808 16 N py 535 3.352618 22 H s 43 3.168170 2 N s 225 3.075371 9 C py Vector 322 Occ=0.000000D+00 E= 2.233250D+00 MO Center= -4.1D-01, -5.3D-01, 3.9D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.291259 9 C s 310 -6.066891 12 N s 195 -4.803736 8 C px 126 -4.459344 5 C s 99 3.919940 4 C py 253 3.509447 10 C px 97 3.174696 4 C s 426 -3.175807 16 N s 254 -3.015561 10 C py 281 -2.656994 11 C s Vector 323 Occ=0.000000D+00 E= 2.258071D+00 MO Center= -5.8D-02, 3.8D-01, 7.0D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.351037 11 C s 426 7.456638 16 N s 196 -4.526494 8 C py 254 4.522503 10 C py 98 -4.474490 4 C px 126 -4.372605 5 C s 223 -4.085525 9 C s 310 -3.773664 12 N s 296 3.549074 11 C dxy 283 3.364480 11 C py Vector 324 Occ=0.000000D+00 E= 2.320379D+00 MO Center= 5.8D-01, 4.4D-01, 3.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.237964 11 C s 39 6.692311 2 N s 126 -4.977870 5 C s 252 4.944504 10 C s 223 3.695925 9 C s 97 3.451700 4 C s 99 3.328919 4 C py 238 -3.344651 9 C dxy 254 -3.245758 10 C py 283 -3.046610 11 C py Vector 325 Occ=0.000000D+00 E= 2.348238D+00 MO Center= 5.1D-01, -3.0D-01, 3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.289335 12 N s 39 -4.544801 2 N s 535 -3.918394 22 H s 43 -3.761523 2 N s 296 -3.326189 11 C dxy 298 3.207825 11 C dyy 257 -2.683052 10 C px 72 2.568048 3 O s 53 2.448303 2 N dxx 114 -2.369083 4 C dyy Vector 326 Occ=0.000000D+00 E= 2.380935D+00 MO Center= 5.3D-01, 3.7D-02, 3.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.278950 12 N s 257 -3.470620 10 C px 97 -3.114515 4 C s 252 -2.892458 10 C s 281 2.786042 11 C s 314 2.713087 12 N s 324 -2.693458 12 N dxx 430 -2.689871 16 N s 329 -2.651256 12 N dzz 306 -2.347010 12 N s Vector 327 Occ=0.000000D+00 E= 2.387153D+00 MO Center= 3.7D-01, -7.0D-01, 2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 4.700469 12 N s 535 3.476126 22 H s 296 3.077655 11 C dxy 298 -2.722945 11 C dyy 426 -2.722130 16 N s 169 2.641664 7 C s 372 -2.650799 14 O s 43 2.550525 2 N s 266 2.549037 10 C dxx 257 -2.518566 10 C px Vector 328 Occ=0.000000D+00 E= 2.399134D+00 MO Center= 8.0D-01, 5.2D-01, 4.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 8.050139 16 N s 310 5.174455 12 N s 196 -4.870118 8 C py 225 4.439475 9 C py 257 -3.876680 10 C px 126 -3.568473 5 C s 314 3.034332 12 N s 324 -2.748161 12 N dxx 281 2.614093 11 C s 254 2.513113 10 C py Vector 329 Occ=0.000000D+00 E= 2.417868D+00 MO Center= 3.2D-02, 8.0D-01, 2.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.070458 9 C s 238 -2.666342 9 C dxy 252 -2.578244 10 C s 267 2.498727 10 C dxy 253 2.389375 10 C px 209 -2.300759 8 C dxy 225 -2.155051 9 C py 266 2.140570 10 C dxx 535 2.101331 22 H s 298 -2.078405 11 C dyy Vector 330 Occ=0.000000D+00 E= 2.431918D+00 MO Center= 1.2D-01, -4.9D-01, 1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.516731 2 N s 252 -3.414713 10 C s 314 -2.944795 12 N s 397 2.874017 15 O s 56 -2.672917 2 N dyy 43 2.639734 2 N s 53 -2.339154 2 N dxx 281 2.283376 11 C s 545 -2.253005 23 H s 535 2.172867 22 H s Vector 331 Occ=0.000000D+00 E= 2.452286D+00 MO Center= 5.4D-01, -6.7D-02, 2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.765145 10 C s 310 2.986683 12 N s 281 -2.719852 11 C s 426 -2.569991 16 N s 223 -2.358416 9 C s 128 2.249647 5 C py 257 -2.176878 10 C px 267 -2.174719 10 C dxy 126 -2.072625 5 C s 99 2.007508 4 C py Vector 332 Occ=0.000000D+00 E= 2.514692D+00 MO Center= 8.5D-01, 1.6D+00, 6.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 14.039292 15 O s 252 -5.594973 10 C s 398 -5.187179 15 O px 225 -5.065836 9 C py 545 -4.999610 23 H s 196 4.802001 8 C py 240 -4.528438 9 C dyy 126 4.414720 5 C s 310 -4.086097 12 N s 426 -3.945684 16 N s Vector 333 Occ=0.000000D+00 E= 2.569034D+00 MO Center= 5.1D-01, 1.7D+00, 5.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.182612 8 C s 397 -7.148907 15 O s 225 6.987377 9 C py 224 6.200030 9 C px 223 -5.749114 9 C s 252 5.544201 10 C s 253 -5.317333 10 C px 281 -5.119603 11 C s 310 5.073950 12 N s 399 4.311861 15 O py Vector 334 Occ=0.000000D+00 E= 2.606717D+00 MO Center= 9.1D-01, 4.8D-02, 5.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.209035 12 N s 296 -4.050537 11 C dxy 219 -3.984455 9 C s 269 3.975651 10 C dyy 368 3.985872 14 O s 39 3.778343 2 N s 99 3.747736 4 C py 97 3.726741 4 C s 397 3.588600 15 O s 143 -3.546646 5 C dyy Vector 335 Occ=0.000000D+00 E= 2.628270D+00 MO Center= 1.5D+00, 4.4D-01, 8.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.902695 10 C px 314 -5.815686 12 N s 252 5.454978 10 C s 368 -5.039698 14 O s 430 4.269588 16 N s 97 3.711324 4 C s 126 -3.589474 5 C s 199 3.437084 8 C px 281 -3.319277 11 C s 455 3.056215 17 O s Vector 336 Occ=0.000000D+00 E= 2.644296D+00 MO Center= -1.1D+00, -1.6D+00, -4.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.816460 2 N s 169 -6.511343 7 C s 43 -6.205752 2 N s 68 -6.195556 3 O s 10 -5.210110 1 O s 430 -3.948061 16 N s 426 3.375722 16 N s 484 -3.186238 18 O s 69 -3.127068 3 O px 130 3.030591 5 C s Vector 337 Occ=0.000000D+00 E= 2.662567D+00 MO Center= -1.2D+00, 7.0D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.154044 16 N s 430 -6.439569 16 N s 455 -5.615341 17 O s 484 -4.761208 18 O s 43 4.315882 2 N s 10 3.913203 1 O s 39 -3.891468 2 N s 68 3.389761 3 O s 314 -3.001912 12 N s 252 2.939488 10 C s Vector 338 Occ=0.000000D+00 E= 2.667065D+00 MO Center= 1.6D+00, -4.9D-02, 6.6D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 5.719050 13 O s 368 -4.915677 14 O s 397 4.547303 15 O s 10 -4.125275 1 O s 313 3.832396 12 N pz 312 -3.065734 12 N py 545 -2.951084 23 H s 40 2.718857 2 N px 372 -2.620353 14 O s 68 2.526445 3 O s Vector 339 Occ=0.000000D+00 E= 2.696073D+00 MO Center= -1.2D+00, 1.3D+00, -4.4D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 7.342912 18 O s 427 6.025311 16 N px 455 -4.947012 17 O s 195 -3.908111 8 C px 223 3.660206 9 C s 485 3.673118 18 O px 430 3.584003 16 N s 128 -3.122977 5 C py 196 -3.051213 8 C py 428 2.838011 16 N py Vector 340 Occ=0.000000D+00 E= 2.700257D+00 MO Center= 8.3D-01, 7.0D-01, 3.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.201407 13 O s 223 5.608715 9 C s 195 -4.524816 8 C px 455 -4.515511 17 O s 372 -3.840565 14 O s 68 -3.792018 3 O s 428 3.474408 16 N py 313 3.451662 12 N pz 314 3.434533 12 N s 40 -3.409094 2 N px Vector 341 Occ=0.000000D+00 E= 2.707878D+00 MO Center= -1.2D+00, -8.6D-01, -3.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.994501 1 O s 455 6.284830 17 O s 40 -6.110017 2 N px 68 -6.013193 3 O s 98 5.127779 4 C px 223 -4.870029 9 C s 195 4.768257 8 C px 126 4.613370 5 C s 484 -4.606229 18 O s 427 -4.232396 16 N px Vector 342 Occ=0.000000D+00 E= 2.739688D+00 MO Center= -2.3D-01, -2.9D-03, 3.5D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 4.167639 18 O s 112 -3.602792 4 C dxy 296 -3.612594 11 C dxy 68 -3.481777 3 O s 281 -3.472370 11 C s 238 -3.142015 9 C dxy 427 3.057520 16 N px 252 3.004451 10 C s 43 -2.941822 2 N s 40 -2.885113 2 N px Vector 343 Occ=0.000000D+00 E= 2.753535D+00 MO Center= 2.6D+00, -2.9D-01, 1.0D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 9.407409 12 N s 368 5.138893 14 O s 257 -4.316856 10 C px 343 -3.656334 13 O s 223 -3.584522 9 C s 224 2.833166 9 C px 430 -2.572787 16 N s 372 -2.473594 14 O s 253 -2.444210 10 C px 315 2.357107 12 N px Vector 344 Occ=0.000000D+00 E= 2.814389D+00 MO Center= -5.6D-01, 1.7D-01, -1.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.072970 9 C s 238 3.639101 9 C dxy 296 -3.374453 11 C dxy 195 -3.136777 8 C px 224 -2.707663 9 C px 535 -2.699402 22 H s 43 2.615782 2 N s 112 -2.620004 4 C dxy 169 2.606183 7 C s 209 2.588402 8 C dxy Vector 345 Occ=0.000000D+00 E= 2.817975D+00 MO Center= -5.0D-01, -1.3D+00, -3.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.992474 2 N s 169 -4.963378 7 C s 223 3.974939 9 C s 430 -3.812432 16 N s 281 -3.537440 11 C s 43 3.099273 2 N s 99 2.583886 4 C py 41 2.525001 2 N py 128 -2.465689 5 C py 130 2.473860 5 C s Vector 346 Occ=0.000000D+00 E= 2.859527D+00 MO Center= -1.2D+00, 8.7D-01, -1.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.466482 16 N s 43 -5.438929 2 N s 397 -4.342970 15 O s 430 3.915623 16 N s 196 -3.773663 8 C py 225 3.490890 9 C py 72 2.762021 3 O s 224 -2.643581 9 C px 459 -2.641701 17 O s 441 2.623606 16 N dxy Vector 347 Occ=0.000000D+00 E= 2.919334D+00 MO Center= -7.5D-01, -2.7D-01, -3.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.465279 7 C s 43 9.307942 2 N s 430 7.809811 16 N s 130 -5.491784 5 C s 133 5.372458 5 C pz 102 5.021740 4 C px 199 4.587933 8 C px 72 -3.667102 3 O s 488 -3.448306 18 O s 397 -3.345704 15 O s Vector 348 Occ=0.000000D+00 E= 2.970761D+00 MO Center= -9.1D-01, -1.7D-01, -1.5D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.284729 5 C s 281 -10.040948 11 C s 98 7.255701 4 C px 195 6.433631 8 C px 223 -5.853712 9 C s 39 4.984028 2 N s 224 3.776594 9 C px 282 3.641778 11 C px 257 -3.219723 10 C px 100 3.188994 4 C pz Vector 349 Occ=0.000000D+00 E= 2.978298D+00 MO Center= -3.8D-01, -5.5D-01, -7.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.006109 7 C s 194 2.744040 8 C s 515 1.713789 20 H s 223 -1.671707 9 C s 252 1.673367 10 C s 72 -1.553282 3 O s 165 -1.558961 7 C s 99 -1.511615 4 C py 122 1.507222 5 C s 281 -1.411441 11 C s Vector 350 Occ=0.000000D+00 E= 2.992615D+00 MO Center= -2.5D-01, 4.2D-01, -3.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.671158 5 C s 223 -3.282391 9 C s 196 2.926486 8 C py 195 2.783512 8 C px 128 2.384367 5 C py 197 2.252565 8 C pz 194 -2.234770 8 C s 484 -2.245912 18 O s 165 -1.859155 7 C s 427 -1.798525 16 N px Vector 351 Occ=0.000000D+00 E= 3.052986D+00 MO Center= -1.6D-01, 1.0D+00, -1.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.082380 5 C s 430 -5.450457 16 N s 223 -4.560070 9 C s 97 -4.015166 4 C s 128 -3.486667 5 C py 99 -3.127691 4 C py 488 2.893225 18 O s 546 2.750832 23 H s 199 -2.531397 8 C px 545 -2.493779 23 H s Vector 352 Occ=0.000000D+00 E= 3.057836D+00 MO Center= 1.1D-01, 4.2D-01, 3.9D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.799075 5 C s 97 -4.552063 4 C s 99 -3.244348 4 C py 314 -3.249814 12 N s 372 2.708005 14 O s 128 -2.676391 5 C py 252 -2.466351 10 C s 281 2.374110 11 C s 283 1.975660 11 C py 426 -1.901309 16 N s Vector 353 Occ=0.000000D+00 E= 3.065437D+00 MO Center= -2.8D-01, 6.7D-01, -4.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.267876 9 C s 132 3.835875 5 C py 200 -3.623249 8 C py 97 -3.401778 4 C s 194 3.144002 8 C s 546 -3.076880 23 H s 44 -2.503680 2 N px 72 -2.427517 3 O s 430 2.340294 16 N s 525 2.327274 21 H s Vector 354 Occ=0.000000D+00 E= 3.097684D+00 MO Center= 9.0D-02, -2.8D-01, -3.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.328073 5 C s 194 -4.658725 8 C s 128 4.605072 5 C py 223 3.936853 9 C s 254 -3.126872 10 C py 196 2.551747 8 C py 505 2.481289 19 H s 165 -2.404133 7 C s 98 -2.372189 4 C px 225 -2.344571 9 C py Vector 355 Occ=0.000000D+00 E= 3.177617D+00 MO Center= 1.8D-01, -8.0D-02, -2.2D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.780100 9 C s 128 -3.227329 5 C py 97 -2.970419 4 C s 14 -2.387519 1 O s 252 -2.227938 10 C s 281 1.894035 11 C s 43 1.679519 2 N s 253 1.637114 10 C px 194 1.616817 8 C s 397 1.572231 15 O s Vector 356 Occ=0.000000D+00 E= 3.212191D+00 MO Center= 7.5D-02, -1.7D-01, -3.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.116382 11 C s 252 -3.370630 10 C s 343 -3.338884 13 O s 314 2.527342 12 N s 283 2.393542 11 C py 515 -2.374467 20 H s 128 2.060757 5 C py 97 -1.981840 4 C s 535 1.930238 22 H s 430 -1.709577 16 N s Vector 357 Occ=0.000000D+00 E= 3.231419D+00 MO Center= 2.3D-01, -4.8D-01, -1.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.677140 4 C s 281 -9.643799 11 C s 223 -8.162724 9 C s 252 8.066918 10 C s 194 7.678016 8 C s 126 -5.786763 5 C s 253 -4.857243 10 C px 14 4.090950 1 O s 282 3.780114 11 C px 277 3.749833 11 C s Vector 358 Occ=0.000000D+00 E= 3.270737D+00 MO Center= -9.2D-01, 1.2D-01, -5.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -3.515566 18 O s 147 3.450659 6 H s 484 3.282043 18 O s 430 3.168365 16 N s 126 -3.050902 5 C s 281 -2.683611 11 C s 194 2.562786 8 C s 127 2.542553 5 C px 72 -2.441778 3 O s 97 2.089390 4 C s Vector 359 Occ=0.000000D+00 E= 3.287823D+00 MO Center= 1.4D+00, -1.4D-02, 2.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.471114 12 N s 372 -5.362655 14 O s 126 5.153659 5 C s 368 5.123858 14 O s 339 4.861483 13 O s 343 -4.466134 13 O s 99 -1.692397 4 C py 397 1.611548 15 O s 128 -1.553136 5 C py 97 -1.479437 4 C s Vector 360 Occ=0.000000D+00 E= 3.295582D+00 MO Center= -4.3D-01, -6.3D-01, -5.6D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.121001 2 N s 281 4.436277 11 C s 72 -4.217434 3 O s 430 -3.571556 16 N s 97 3.477923 4 C s 127 -3.298774 5 C px 165 -3.303032 7 C s 10 3.149139 1 O s 14 -3.164643 1 O s 68 2.837823 3 O s Vector 361 Occ=0.000000D+00 E= 3.309243D+00 MO Center= -6.6D-01, 1.7D-01, -6.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.771022 16 N s 281 4.947437 11 C s 459 -4.514784 17 O s 455 3.844050 17 O s 72 3.753386 3 O s 314 -3.219010 12 N s 223 3.170422 9 C s 488 -3.063505 18 O s 127 -3.017784 5 C px 252 -2.815371 10 C s Vector 362 Occ=0.000000D+00 E= 3.317809D+00 MO Center= -4.6D-01, -3.3D-01, -6.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.696955 2 N s 126 6.194334 5 C s 314 -5.047954 12 N s 430 4.846680 16 N s 194 -4.137825 8 C s 127 3.797036 5 C px 14 -3.447018 1 O s 147 3.164130 6 H s 488 -3.173924 18 O s 372 3.021807 14 O s Vector 363 Occ=0.000000D+00 E= 3.342625D+00 MO Center= -6.3D-01, 2.9D-01, -9.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.106879 16 N s 455 4.454142 17 O s 459 -3.846657 17 O s 368 2.816680 14 O s 339 2.073831 13 O s 314 1.797926 12 N s 343 -1.533116 13 O s 505 1.514087 19 H s 525 -1.485040 21 H s 372 -1.440686 14 O s Vector 364 Occ=0.000000D+00 E= 3.355095D+00 MO Center= 2.7D+00, -1.6D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 11.643455 13 O s 372 -11.634953 14 O s 368 9.997585 14 O s 339 -9.636771 13 O s 317 6.465671 12 N pz 316 -5.079315 12 N py 223 -4.542480 9 C s 397 -3.880255 15 O s 252 3.551305 10 C s 126 -3.528569 5 C s Vector 365 Occ=0.000000D+00 E= 3.376320D+00 MO Center= -5.4D-01, -4.3D-02, -4.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.679744 2 N s 459 -8.639720 17 O s 14 -6.703059 1 O s 455 6.684196 17 O s 10 5.978917 1 O s 281 -5.854073 11 C s 252 5.269305 10 C s 223 -4.234007 9 C s 430 4.141863 16 N s 488 4.049399 18 O s Vector 366 Occ=0.000000D+00 E= 3.388675D+00 MO Center= 3.1D-01, -6.9D-01, -5.5D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 6.345179 3 O s 68 -4.969671 3 O s 14 -4.746895 1 O s 281 -3.905433 11 C s 44 3.767823 2 N px 10 3.681995 1 O s 223 -3.347456 9 C s 165 2.914053 7 C s 98 2.559771 4 C px 310 2.421319 12 N s Vector 367 Occ=0.000000D+00 E= 3.394199D+00 MO Center= -1.2D+00, -4.3D-01, -5.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.201404 3 O s 68 -8.401267 3 O s 488 -7.497794 18 O s 14 -7.147328 1 O s 484 7.091411 18 O s 44 6.139411 2 N px 10 5.090378 1 O s 430 4.632843 16 N s 128 -4.277067 5 C py 195 -3.653399 8 C px Vector 368 Occ=0.000000D+00 E= 3.409223D+00 MO Center= -5.3D-01, -7.6D-01, -1.9D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.174943 1 O s 72 -8.010418 3 O s 430 6.286080 16 N s 488 -5.713104 18 O s 44 -5.516245 2 N px 484 5.315809 18 O s 10 -5.250101 1 O s 68 4.919185 3 O s 45 3.868707 2 N py 132 3.181628 5 C py Vector 369 Occ=0.000000D+00 E= 3.415320D+00 MO Center= -9.8D-01, 4.1D-01, -2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -10.829118 18 O s 459 10.763582 17 O s 431 -6.870616 16 N px 455 -6.855934 17 O s 484 6.272057 18 O s 432 -5.170031 16 N py 43 4.514571 2 N s 72 -4.265701 3 O s 68 4.131627 3 O s 194 -3.895260 8 C s Vector 370 Occ=0.000000D+00 E= 3.425653D+00 MO Center= 2.5D-01, -5.9D-01, 6.4D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.494530 1 O s 43 -5.124566 2 N s 10 -4.922322 1 O s 281 4.858118 11 C s 223 3.379462 9 C s 103 -3.336980 4 C py 132 2.875916 5 C py 44 -2.756998 2 N px 45 2.558760 2 N py 484 2.371340 18 O s Vector 371 Occ=0.000000D+00 E= 3.436535D+00 MO Center= 3.9D-01, 1.7D-01, 2.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 4.075846 12 N s 372 -3.368580 14 O s 368 3.110459 14 O s 459 -2.884457 17 O s 126 2.635270 5 C s 488 2.540797 18 O s 281 -2.473430 11 C s 257 -2.282553 10 C px 194 -2.183016 8 C s 431 2.173343 16 N px Vector 372 Occ=0.000000D+00 E= 3.455982D+00 MO Center= -3.4D-01, 4.5D-01, -6.9D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.185182 17 O s 194 8.111365 8 C s 430 -7.724579 16 N s 281 -7.293077 11 C s 397 -7.239445 15 O s 252 6.560504 10 C s 455 -6.534376 17 O s 126 -4.849999 5 C s 253 -3.788401 10 C px 225 3.758410 9 C py Vector 373 Occ=0.000000D+00 E= 3.469677D+00 MO Center= -5.2D-01, 4.8D-02, -4.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.738336 5 C s 43 -5.984259 2 N s 194 -5.709163 8 C s 484 -5.361021 18 O s 488 5.076543 18 O s 72 4.643395 3 O s 459 -4.096119 17 O s 196 3.989371 8 C py 455 3.544770 17 O s 122 -3.216160 5 C s Vector 374 Occ=0.000000D+00 E= 3.491044D+00 MO Center= 5.7D-02, 2.9D-01, -1.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.586252 4 C s 223 -6.604186 9 C s 126 -6.261449 5 C s 252 5.795072 10 C s 43 -4.876449 2 N s 397 -4.277716 15 O s 99 3.695851 4 C py 430 3.360045 16 N s 225 3.254581 9 C py 253 -2.802694 10 C px Vector 375 Occ=0.000000D+00 E= 3.497797D+00 MO Center= -1.9D-01, 1.7D-02, -1.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.306646 2 N s 224 4.487156 9 C px 194 4.442361 8 C s 281 -4.447020 11 C s 254 -3.681277 10 C py 397 -3.642768 15 O s 430 -3.658256 16 N s 195 3.601547 8 C px 426 2.484601 16 N s 226 2.315870 9 C pz Vector 376 Occ=0.000000D+00 E= 3.509044D+00 MO Center= -2.8D-02, 2.1D-01, -2.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -9.217232 10 C s 223 9.018202 9 C s 397 8.033371 15 O s 194 -7.554681 8 C s 196 7.221499 8 C py 225 -7.233479 9 C py 126 5.241112 5 C s 426 -3.569302 16 N s 253 3.530867 10 C px 165 3.265694 7 C s Vector 377 Occ=0.000000D+00 E= 3.558618D+00 MO Center= 9.4D-02, -4.0D-01, -1.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.076388 4 C s 281 -7.923720 11 C s 223 -6.711142 9 C s 194 6.421698 8 C s 397 -5.283528 15 O s 169 4.815471 7 C s 253 -4.741744 10 C px 252 4.433890 10 C s 126 -4.261301 5 C s 283 -3.834614 11 C py Vector 378 Occ=0.000000D+00 E= 3.570213D+00 MO Center= -2.8D-01, -2.8D-01, -6.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.750754 7 C s 169 8.678183 7 C s 126 -7.389997 5 C s 281 6.956290 11 C s 252 -4.955369 10 C s 130 -4.142555 5 C s 133 3.798346 5 C pz 129 3.368727 5 C pz 168 3.118695 7 C pz 430 2.991500 16 N s Vector 379 Occ=0.000000D+00 E= 3.577870D+00 MO Center= 4.3D-01, -2.8D-01, 3.6D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.975138 5 C s 252 -8.573705 10 C s 281 6.607345 11 C s 169 -6.230621 7 C s 97 -5.842991 4 C s 165 -4.788428 7 C s 283 4.717085 11 C py 43 -4.585735 2 N s 99 -4.196094 4 C py 224 3.211370 9 C px Vector 380 Occ=0.000000D+00 E= 3.600034D+00 MO Center= 1.5D-01, -2.0D-01, -1.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.246039 5 C s 169 -2.793099 7 C s 281 -2.736685 11 C s 195 2.205977 8 C px 165 -2.157856 7 C s 14 -2.046792 1 O s 484 -1.928326 18 O s 128 1.850950 5 C py 427 -1.729756 16 N px 10 1.711283 1 O s Vector 381 Occ=0.000000D+00 E= 3.624303D+00 MO Center= -3.1D-02, 1.8D-02, -5.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.466302 5 C s 252 -9.906383 10 C s 169 -7.490324 7 C s 43 -5.351874 2 N s 430 -5.056354 16 N s 165 -4.974949 7 C s 196 4.876688 8 C py 127 4.710168 5 C px 194 -4.556177 8 C s 225 -3.824433 9 C py Vector 382 Occ=0.000000D+00 E= 3.638677D+00 MO Center= -6.2D-02, 1.6D-01, -2.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.566614 4 C s 128 5.072029 5 C py 194 -4.784865 8 C s 430 4.470736 16 N s 99 3.616532 4 C py 223 -3.189588 9 C s 252 3.144088 10 C s 200 -2.626911 8 C py 459 -2.619532 17 O s 195 2.423154 8 C px Vector 383 Occ=0.000000D+00 E= 3.657478D+00 MO Center= 8.9D-02, 4.6D-01, -6.6D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.809963 16 N s 459 -3.292149 17 O s 223 -3.204624 9 C s 397 -3.218863 15 O s 127 -2.950602 5 C px 98 2.857088 4 C px 257 -2.560237 10 C px 200 -2.455436 8 C py 228 2.463906 9 C px 314 2.407226 12 N s Vector 384 Occ=0.000000D+00 E= 3.670739D+00 MO Center= -4.2D-01, -1.6D-01, -9.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 6.551820 7 C s 165 5.012055 7 C s 223 3.487413 9 C s 194 -3.393639 8 C s 430 3.170485 16 N s 97 -3.141589 4 C s 127 3.018773 5 C px 99 -2.987372 4 C py 314 -2.937114 12 N s 39 -2.637127 2 N s Vector 385 Occ=0.000000D+00 E= 3.690766D+00 MO Center= -5.2D-01, -3.0D-01, -7.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 -5.169294 8 C py 98 4.910445 4 C px 169 -4.613549 7 C s 128 -4.376293 5 C py 281 -3.718696 11 C s 99 -3.392904 4 C py 225 3.379486 9 C py 194 3.182060 8 C s 165 -3.136365 7 C s 283 2.981068 11 C py Vector 386 Occ=0.000000D+00 E= 3.700564D+00 MO Center= -3.1D-01, 7.8D-02, -3.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 3.379835 5 C px 169 3.002551 7 C s 195 -2.630033 8 C px 223 2.358482 9 C s 14 2.241117 1 O s 10 -2.133203 1 O s 43 -2.116446 2 N s 225 1.808013 9 C py 147 1.761414 6 H s 505 1.640950 19 H s Vector 387 Occ=0.000000D+00 E= 3.706928D+00 MO Center= -1.2D-01, -1.7D-02, -2.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 2.821874 10 C py 169 2.795005 7 C s 97 2.713978 4 C s 43 -2.263577 2 N s 484 -2.213422 18 O s 282 1.896032 11 C px 515 -1.899432 20 H s 488 1.817341 18 O s 252 -1.736422 10 C s 98 1.467904 4 C px Vector 388 Occ=0.000000D+00 E= 3.734265D+00 MO Center= -3.7D-01, -2.2D-01, -3.8D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 4.757345 8 C px 281 4.109151 11 C s 126 3.838823 5 C s 97 -3.122391 4 C s 252 -2.991419 10 C s 225 -2.950841 9 C py 128 2.837679 5 C py 196 2.743635 8 C py 397 2.646717 15 O s 197 2.541770 8 C pz Vector 389 Occ=0.000000D+00 E= 3.742891D+00 MO Center= 2.0D-02, 8.2D-02, -2.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 3.254318 16 N s 194 -2.544911 8 C s 128 2.459090 5 C py 314 2.125936 12 N s 488 -2.064723 18 O s 223 -1.957467 9 C s 127 1.771731 5 C px 131 1.751464 5 C px 515 1.395619 20 H s 97 1.375421 4 C s Vector 390 Occ=0.000000D+00 E= 3.757331D+00 MO Center= -6.0D-01, -1.5D-01, -8.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.660424 5 C s 194 -7.649655 8 C s 97 -7.027549 4 C s 165 4.590569 7 C s 127 4.475520 5 C px 252 -4.307002 10 C s 169 3.822970 7 C s 99 -3.790444 4 C py 223 3.477651 9 C s 147 3.353905 6 H s Vector 391 Occ=0.000000D+00 E= 3.775360D+00 MO Center= 4.5D-01, 1.2D-01, 1.3D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.251545 10 C s 281 -3.895019 11 C s 253 -3.413905 10 C px 225 3.177382 9 C py 430 2.726960 16 N s 126 -2.712698 5 C s 397 -2.477610 15 O s 484 2.259311 18 O s 195 -2.194951 8 C px 426 -2.067179 16 N s Vector 392 Occ=0.000000D+00 E= 3.795001D+00 MO Center= -4.7D-01, -1.3D-01, -8.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.812444 4 C s 223 3.332135 9 C s 127 -3.209959 5 C px 281 -2.951275 11 C s 43 -2.505640 2 N s 147 -2.325673 6 H s 68 -2.013461 3 O s 195 -1.993142 8 C px 72 1.982682 3 O s 314 1.988644 12 N s Vector 393 Occ=0.000000D+00 E= 3.809477D+00 MO Center= -3.4D-01, 1.3D-01, -4.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.125055 4 C s 128 5.067685 5 C py 195 3.788494 8 C px 223 -3.227066 9 C s 194 -2.922004 8 C s 99 2.585410 4 C py 281 -2.217420 11 C s 98 -2.175888 4 C px 224 2.102037 9 C px 197 2.089323 8 C pz Vector 394 Occ=0.000000D+00 E= 3.817416D+00 MO Center= -3.1D-01, -1.3D-02, -6.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.802069 9 C s 252 -4.353630 10 C s 126 3.950769 5 C s 253 3.440094 10 C px 225 -3.396359 9 C py 194 -3.176598 8 C s 397 2.844969 15 O s 314 -2.770261 12 N s 98 2.363376 4 C px 283 1.881162 11 C py Vector 395 Occ=0.000000D+00 E= 3.827492D+00 MO Center= -7.7D-01, 7.9D-03, -8.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 4.104541 5 C py 126 3.636850 5 C s 194 -3.293323 8 C s 196 2.612581 8 C py 169 1.942411 7 C s 167 -1.932738 7 C py 535 1.860681 22 H s 133 1.484511 5 C pz 210 -1.476858 8 C dxz 143 1.391908 5 C dyy Vector 396 Occ=0.000000D+00 E= 3.843650D+00 MO Center= -9.0D-01, -5.0D-01, -7.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.748628 7 C s 127 4.070578 5 C px 147 3.477799 6 H s 165 2.535742 7 C s 99 -2.441415 4 C py 133 2.368272 5 C pz 126 2.282017 5 C s 141 -2.091989 5 C dxy 281 -2.074467 11 C s 128 -2.027267 5 C py Vector 397 Occ=0.000000D+00 E= 3.855130D+00 MO Center= -3.2D-01, -6.0D-02, -4.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.263257 9 C s 97 5.703874 4 C s 126 -5.109211 5 C s 194 -3.777393 8 C s 252 -3.577501 10 C s 225 -3.469935 9 C py 128 3.359185 5 C py 314 -3.298078 12 N s 99 3.200730 4 C py 397 2.505933 15 O s Vector 398 Occ=0.000000D+00 E= 3.872448D+00 MO Center= -6.0D-01, -3.9D-02, -6.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.547146 10 C s 169 -3.396194 7 C s 223 -2.945772 9 C s 143 2.629659 5 C dyy 195 2.277588 8 C px 122 2.261811 5 C s 209 -2.140781 8 C dxy 129 2.021759 5 C pz 142 -1.921410 5 C dxz 314 -1.927402 12 N s Vector 399 Occ=0.000000D+00 E= 3.886087D+00 MO Center= -5.3D-02, -1.7D-01, -3.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -7.744900 9 C s 194 7.326931 8 C s 225 5.046589 9 C py 97 -4.371333 4 C s 254 3.674533 10 C py 253 -3.284368 10 C px 252 2.848958 10 C s 397 -2.614961 15 O s 281 2.467415 11 C s 505 2.224573 19 H s Vector 400 Occ=0.000000D+00 E= 3.928394D+00 MO Center= -7.4D-01, 4.8D-01, -1.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.151092 9 C s 225 -3.150944 9 C py 314 -3.105770 12 N s 195 -2.881122 8 C px 194 -2.732840 8 C s 126 2.587040 5 C s 252 -2.529482 10 C s 426 -2.416608 16 N s 253 2.286069 10 C px 201 2.109256 8 C pz Vector 401 Occ=0.000000D+00 E= 3.940020D+00 MO Center= -7.7D-01, -5.1D-01, -4.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.624966 5 C s 194 -10.361666 8 C s 97 -9.570693 4 C s 252 -6.145876 10 C s 165 5.909552 7 C s 99 -4.973452 4 C py 196 4.880926 8 C py 223 4.788516 9 C s 127 4.184628 5 C px 281 3.575469 11 C s Vector 402 Occ=0.000000D+00 E= 3.956894D+00 MO Center= -1.5D-01, 1.5D+00, 9.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.663240 4 C s 128 2.257700 5 C py 126 -1.687664 5 C s 165 -1.662684 7 C s 208 -1.633339 8 C dxx 98 -1.594227 4 C px 430 1.545221 16 N s 194 1.266085 8 C s 127 -1.242024 5 C px 122 -1.162193 5 C s Vector 403 Occ=0.000000D+00 E= 3.974523D+00 MO Center= -5.3D-01, -6.6D-03, -2.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.029047 5 C s 194 -4.783480 8 C s 97 -3.802966 4 C s 223 3.002605 9 C s 133 -2.974447 5 C pz 169 -2.827393 7 C s 252 -2.781278 10 C s 195 2.473099 8 C px 314 -2.452257 12 N s 281 2.411651 11 C s Vector 404 Occ=0.000000D+00 E= 4.006378D+00 MO Center= -3.7D-01, -1.2D-01, -3.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.753142 8 C s 97 10.397382 4 C s 126 -9.463607 5 C s 223 -8.596243 9 C s 252 7.307262 10 C s 281 -6.095770 11 C s 169 4.536274 7 C s 225 3.523288 9 C py 195 3.096818 8 C px 196 -2.956467 8 C py Vector 405 Occ=0.000000D+00 E= 4.034729D+00 MO Center= -2.1D-01, 4.3D-01, -2.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.384928 8 C s 223 -6.656922 9 C s 126 -6.282687 5 C s 97 5.914161 4 C s 252 5.261214 10 C s 281 -4.292082 11 C s 225 3.013630 9 C py 253 -2.806285 10 C px 128 -2.471021 5 C py 196 -2.342743 8 C py Vector 406 Occ=0.000000D+00 E= 4.036674D+00 MO Center= -3.8D-01, -4.1D-01, -1.0D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.748499 9 C s 126 5.029951 5 C s 194 -4.837271 8 C s 97 -4.605699 4 C s 252 -3.952253 10 C s 112 -3.233081 4 C dxy 269 2.772786 10 C dyy 122 -2.386408 5 C s 296 -2.269080 11 C dxy 195 -2.150728 8 C px Vector 407 Occ=0.000000D+00 E= 4.040427D+00 MO Center= -8.7D-01, 6.9D-03, -1.5D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.319949 5 C s 97 -5.699954 4 C s 281 5.034374 11 C s 252 -4.823408 10 C s 194 -4.605144 8 C s 132 3.266525 5 C py 223 2.905709 9 C s 269 2.692737 10 C dyy 169 -2.587140 7 C s 122 -2.524545 5 C s Vector 408 Occ=0.000000D+00 E= 4.062951D+00 MO Center= -1.8D-01, 4.0D-01, -3.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 5.863804 8 C s 223 -5.614960 9 C s 252 4.274616 10 C s 281 -3.714620 11 C s 97 3.360152 4 C s 126 -2.943878 5 C s 225 2.895341 9 C py 253 -2.545297 10 C px 269 -2.081524 10 C dyy 169 2.033787 7 C s Vector 409 Occ=0.000000D+00 E= 4.100653D+00 MO Center= 6.1D-01, -9.5D-01, -6.4D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.248887 11 C s 165 2.291247 7 C s 126 2.267832 5 C s 252 -2.128471 10 C s 238 1.970413 9 C dxy 169 1.899314 7 C s 254 1.836739 10 C py 194 -1.801228 8 C s 283 1.607191 11 C py 97 -1.590459 4 C s Vector 410 Occ=0.000000D+00 E= 4.109188D+00 MO Center= 8.2D-01, -7.7D-01, 1.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -3.364664 11 C s 126 3.146145 5 C s 238 -2.271597 9 C dxy 127 2.201712 5 C px 254 -2.204639 10 C py 267 2.074029 10 C dxy 97 -1.815657 4 C s 397 1.746532 15 O s 225 -1.434015 9 C py 314 1.276317 12 N s Vector 411 Occ=0.000000D+00 E= 4.152047D+00 MO Center= -1.3D-01, -6.6D-02, -3.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.071732 11 C s 223 -4.374434 9 C s 126 -3.913211 5 C s 296 3.746981 11 C dxy 98 -3.361670 4 C px 254 3.321040 10 C py 269 -2.666203 10 C dyy 127 2.586600 5 C px 252 2.469850 10 C s 237 2.353982 9 C dxx Vector 412 Occ=0.000000D+00 E= 4.182046D+00 MO Center= -1.4D+00, -2.0D-01, -1.8D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.261359 4 C s 195 -2.923557 8 C px 223 2.853268 9 C s 126 -2.797640 5 C s 128 -2.504029 5 C py 281 -2.392434 11 C s 194 -2.199571 8 C s 224 -2.048595 9 C px 144 -1.564435 5 C dyz 196 -1.550568 8 C py Vector 413 Occ=0.000000D+00 E= 4.204077D+00 MO Center= 2.5D-01, -3.3D-01, -1.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -4.765398 9 C s 126 4.588632 5 C s 281 2.852691 11 C s 267 2.461526 10 C dxy 277 -1.945720 11 C s 195 1.860251 8 C px 401 1.726083 15 O s 211 1.690439 8 C dyy 287 -1.693370 11 C py 39 1.671669 2 N s Vector 414 Occ=0.000000D+00 E= 4.232936D+00 MO Center= 3.0D-01, -9.2D-02, -2.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.618334 9 C s 281 7.680018 11 C s 252 -7.454889 10 C s 126 -7.046096 5 C s 194 -3.604722 8 C s 98 -3.461987 4 C px 225 -3.420506 9 C py 169 3.156424 7 C s 122 3.078307 5 C s 93 -3.023859 4 C s Vector 415 Occ=0.000000D+00 E= 4.256425D+00 MO Center= -1.2D-01, -5.8D-02, -7.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.329227 11 C s 194 5.548120 8 C s 252 -5.028437 10 C s 126 -4.385112 5 C s 97 -3.505658 4 C s 277 -3.187648 11 C s 93 2.691196 4 C s 127 -2.641017 5 C px 295 -2.459215 11 C dxx 269 2.419704 10 C dyy Vector 416 Occ=0.000000D+00 E= 4.271297D+00 MO Center= -4.0D-01, -5.5D-02, -8.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 3.129080 11 C s 281 -3.112791 11 C s 194 -2.750876 8 C s 298 2.677348 11 C dyy 535 -2.618059 22 H s 208 -2.333619 8 C dxx 224 -2.104676 9 C px 252 2.012420 10 C s 165 1.894485 7 C s 143 1.736425 5 C dyy Vector 417 Occ=0.000000D+00 E= 4.272285D+00 MO Center= -4.5D-01, -5.2D-02, -1.7D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -3.151034 11 C s 252 3.009613 10 C s 296 -2.828593 11 C dxy 194 2.536689 8 C s 535 -2.452255 22 H s 196 -2.433594 8 C py 126 -2.337719 5 C s 298 1.828427 11 C dyy 127 -1.670967 5 C px 225 1.617190 9 C py Vector 418 Occ=0.000000D+00 E= 4.291755D+00 MO Center= -1.4D+00, 2.7D-02, -2.1D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.178314 7 C s 43 2.853633 2 N s 430 2.753609 16 N s 131 -1.933091 5 C px 127 -1.901499 5 C px 166 1.821470 7 C px 130 -1.630392 5 C s 298 -1.515364 11 C dyy 195 1.503215 8 C px 277 -1.478446 11 C s Vector 419 Occ=0.000000D+00 E= 4.309656D+00 MO Center= -1.1D-01, 7.0D-02, -3.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 3.815089 22 H s 126 -3.727489 5 C s 97 3.632606 4 C s 196 -3.363300 8 C py 252 3.371465 10 C s 254 3.298308 10 C py 296 3.093041 11 C dxy 209 2.875624 8 C dxy 298 -2.757581 11 C dyy 225 2.435733 9 C py Vector 420 Occ=0.000000D+00 E= 4.321473D+00 MO Center= -1.3D-01, 4.2D-01, -4.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 2.575055 10 C s 296 2.545323 11 C dxy 546 2.322993 23 H s 535 2.051949 22 H s 126 -1.842084 5 C s 147 -1.813407 6 H s 127 -1.769984 5 C px 112 1.760845 4 C dxy 194 -1.635998 8 C s 248 -1.545230 10 C s Vector 421 Occ=0.000000D+00 E= 4.346684D+00 MO Center= -7.7D-02, 2.4D-01, -2.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.972078 4 C s 281 -7.118785 11 C s 252 6.051486 10 C s 126 -4.987177 5 C s 99 3.060020 4 C py 128 2.291986 5 C py 127 -2.237240 5 C px 430 2.177291 16 N s 283 -2.141545 11 C py 112 -2.056771 4 C dxy Vector 422 Occ=0.000000D+00 E= 4.362788D+00 MO Center= -1.1D-01, -3.5D-01, -1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.708407 8 C s 252 8.995001 10 C s 126 -8.349828 5 C s 223 -8.305755 9 C s 99 3.518084 4 C py 283 -3.527723 11 C py 281 -3.441282 11 C s 127 -3.006363 5 C px 196 -2.710660 8 C py 219 2.314192 9 C s Vector 423 Occ=0.000000D+00 E= 4.380823D+00 MO Center= -1.7D-01, 1.2D+00, 1.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.093390 8 C s 97 8.097967 4 C s 281 -6.610665 11 C s 223 -6.014293 9 C s 126 -5.329384 5 C s 224 5.036882 9 C px 397 -4.332822 15 O s 401 -3.809745 15 O s 195 3.576589 8 C px 225 3.271536 9 C py Vector 424 Occ=0.000000D+00 E= 4.418573D+00 MO Center= 1.4D-01, -2.2D-01, 8.8D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 4.011035 5 C py 254 -3.143739 10 C py 98 -2.813389 4 C px 282 -2.344467 11 C px 194 -2.325764 8 C s 224 1.904723 9 C px 223 1.686922 9 C s 372 1.668652 14 O s 43 1.620398 2 N s 126 1.503229 5 C s Vector 425 Occ=0.000000D+00 E= 4.451117D+00 MO Center= -6.8D-01, 3.8D-01, -9.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.117852 4 C s 126 -4.499683 5 C s 252 3.764375 10 C s 165 -3.601372 7 C s 128 3.479941 5 C py 281 -3.427877 11 C s 99 2.917862 4 C py 223 -2.477473 9 C s 195 2.444176 8 C px 169 -2.165501 7 C s Vector 426 Occ=0.000000D+00 E= 4.467834D+00 MO Center= -8.3D-01, 3.4D-01, -6.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.900913 4 C s 281 -4.176609 11 C s 126 -3.973519 5 C s 99 2.926524 4 C py 128 2.636253 5 C py 127 -2.610971 5 C px 223 -2.519490 9 C s 129 -2.349522 5 C pz 194 2.348671 8 C s 252 2.255694 10 C s Vector 427 Occ=0.000000D+00 E= 4.500772D+00 MO Center= 1.4D+00, -1.3D-01, 5.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 3.725267 5 C py 98 -2.965054 4 C px 194 -2.940871 8 C s 296 2.790395 11 C dxy 196 2.202547 8 C py 99 1.974353 4 C py 283 -1.807246 11 C py 267 1.737786 10 C dxy 209 1.676036 8 C dxy 238 1.661419 9 C dxy Vector 428 Occ=0.000000D+00 E= 4.509384D+00 MO Center= -1.3D-01, 6.1D-01, 1.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.399168 8 C s 223 -5.810682 9 C s 252 5.834758 10 C s 128 -5.112252 5 C py 281 -4.339616 11 C s 196 -4.230342 8 C py 224 3.391214 9 C px 225 3.312123 9 C py 397 -3.211234 15 O s 126 -2.766993 5 C s Vector 429 Occ=0.000000D+00 E= 4.550484D+00 MO Center= -1.0D+00, 5.7D-01, -1.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.828729 5 C s 97 -4.982967 4 C s 194 -4.564249 8 C s 196 4.501379 8 C py 238 3.981877 9 C dxy 143 -3.901823 5 C dyy 296 -3.916493 11 C dxy 269 3.703144 10 C dyy 209 3.668516 8 C dxy 122 -3.611776 5 C s Vector 430 Occ=0.000000D+00 E= 4.588769D+00 MO Center= -6.6D-01, -1.1D+00, -4.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.722385 9 C s 282 -3.675347 11 C px 126 -3.292964 5 C s 98 -3.150978 4 C px 296 -2.967571 11 C dxy 254 -2.547211 10 C py 488 -2.482212 18 O s 72 -2.457094 3 O s 112 -2.443408 4 C dxy 99 2.235193 4 C py Vector 431 Occ=0.000000D+00 E= 4.608926D+00 MO Center= -7.0D-01, -2.2D-01, -2.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 7.717469 5 C py 98 -5.920752 4 C px 254 -5.273262 10 C py 224 5.218955 9 C px 195 4.731124 8 C px 282 -4.041476 11 C px 99 3.862278 4 C py 283 -3.347157 11 C py 238 -3.307833 9 C dxy 223 -3.090873 9 C s Vector 432 Occ=0.000000D+00 E= 4.667701D+00 MO Center= -5.6D-01, 9.3D-02, -2.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 3.669339 8 C dxy 238 3.133157 9 C dxy 252 -3.059088 10 C s 126 2.841714 5 C s 269 2.498994 10 C dyy 112 -2.461783 4 C dxy 248 2.411549 10 C s 223 1.960782 9 C s 122 -1.946717 5 C s 241 1.482271 9 C dyz Vector 433 Occ=0.000000D+00 E= 4.699169D+00 MO Center= -7.7D-01, -1.5D-01, -1.3D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.340800 5 C s 281 3.560779 11 C s 194 -3.443454 8 C s 169 -2.685494 7 C s 397 2.349208 15 O s 252 -2.305547 10 C s 99 -2.287877 4 C py 254 1.653521 10 C py 535 -1.648898 22 H s 161 -1.632457 7 C s Vector 434 Occ=0.000000D+00 E= 4.735459D+00 MO Center= -3.1D-01, 3.6D-01, -3.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.947314 5 C s 296 -4.983089 11 C dxy 281 3.782770 11 C s 269 3.711235 10 C dyy 252 -3.588922 10 C s 194 -3.464759 8 C s 112 -3.229269 4 C dxy 238 2.905092 9 C dxy 209 2.598725 8 C dxy 122 -2.581718 5 C s Vector 435 Occ=0.000000D+00 E= 4.823057D+00 MO Center= -1.0D-01, -5.8D-01, -7.4D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.910238 5 C s 535 4.337191 22 H s 298 -3.181334 11 C dyy 122 -2.721060 5 C s 281 -2.664827 11 C s 296 2.497755 11 C dxy 114 2.399091 4 C dyy 277 -2.406605 11 C s 143 -2.342091 5 C dyy 248 2.306832 10 C s Vector 436 Occ=0.000000D+00 E= 4.859281D+00 MO Center= -9.6D-01, -1.9D-01, -2.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 2.785500 8 C s 39 2.519468 2 N s 426 -2.451197 16 N s 209 -2.256553 8 C dxy 281 -1.524677 11 C s 95 1.241101 4 C py 192 1.231552 8 C py 114 -1.135772 4 C dyy 277 1.068014 11 C s 287 0.994326 11 C py Vector 437 Occ=0.000000D+00 E= 4.893706D+00 MO Center= 2.1D+00, -1.3D-01, 8.1D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 3.454434 12 N s 296 -2.726984 11 C dxy 266 -2.556788 10 C dxx 268 -2.192426 10 C dxz 535 -2.114720 22 H s 126 1.850009 5 C s 311 -1.743468 12 N px 328 -1.706463 12 N dyz 39 -1.682485 2 N s 252 -1.476360 10 C s Vector 438 Occ=0.000000D+00 E= 4.983096D+00 MO Center= -1.2D+00, -3.1D-01, -2.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.365340 5 C s 97 -2.135648 4 C s 252 -2.107494 10 C s 194 -1.870439 8 C s 225 -1.399742 9 C py 169 -1.361674 7 C s 196 1.342974 8 C py 165 -1.193680 7 C s 161 1.122882 7 C s 253 1.072790 10 C px Vector 439 Occ=0.000000D+00 E= 4.989572D+00 MO Center= -1.2D+00, -4.2D-01, -3.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 1.824514 16 N s 195 1.104926 8 C px 194 -1.018313 8 C s 39 -0.999795 2 N s 97 0.939737 4 C s 436 0.920766 16 N dxz 49 -0.805086 2 N dxz 51 -0.767442 2 N dyz 442 -0.758501 16 N dxz 115 0.723341 4 C dyz Vector 440 Occ=0.000000D+00 E= 5.003008D+00 MO Center= -1.1D+00, 1.2D+00, -8.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.645603 5 C s 438 -1.389730 16 N dyz 310 -1.213059 12 N s 444 1.178643 16 N dyz 281 1.151840 11 C s 194 -1.080098 8 C s 252 -1.078492 10 C s 97 -1.015125 4 C s 122 -1.016632 5 C s 127 1.001477 5 C px Vector 441 Occ=0.000000D+00 E= 5.006863D+00 MO Center= -1.1D+00, -1.6D+00, -5.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 2.396479 10 C s 223 -2.169135 9 C s 281 -1.796688 11 C s 51 1.609486 2 N dyz 57 -1.446141 2 N dyz 126 -1.341630 5 C s 194 1.243300 8 C s 225 1.179617 9 C py 169 1.162055 7 C s 253 -1.091582 10 C px Vector 442 Occ=0.000000D+00 E= 5.010838D+00 MO Center= 1.9D+00, 1.1D-01, 8.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.250345 11 C s 223 5.015137 9 C s 252 -4.369335 10 C s 253 3.906007 10 C px 310 -3.762444 12 N s 97 -3.472846 4 C s 194 -3.097639 8 C s 98 -2.468793 4 C px 282 -2.383950 11 C px 225 -1.915188 9 C py Vector 443 Occ=0.000000D+00 E= 5.077819D+00 MO Center= 2.6D+00, -7.9D-02, 1.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.636686 11 C s 254 5.363036 10 C py 224 -3.243857 9 C px 223 -3.023861 9 C s 283 2.631768 11 C py 99 -1.929035 4 C py 97 -1.555318 4 C s 282 1.350005 11 C px 319 -1.304956 12 N dxy 225 1.237566 9 C py Vector 444 Occ=0.000000D+00 E= 5.096000D+00 MO Center= 8.9D-01, -1.9D-01, 3.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 3.842533 11 C dxy 223 -3.437530 9 C s 126 -3.274834 5 C s 257 2.745214 10 C px 252 2.652268 10 C s 281 -2.664927 11 C s 112 2.611226 4 C dxy 238 -2.497616 9 C dxy 535 2.474086 22 H s 269 -2.404139 10 C dyy Vector 445 Occ=0.000000D+00 E= 5.112018D+00 MO Center= 2.8D+00, -5.6D-03, 1.1D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.783892 9 C s 372 -2.541635 14 O s 343 2.517098 13 O s 317 2.033383 12 N pz 316 -1.789909 12 N py 194 -1.568220 8 C s 195 -1.382467 8 C px 326 -1.178621 12 N dxz 259 -1.150897 10 C pz 281 -1.152765 11 C s Vector 446 Occ=0.000000D+00 E= 5.135805D+00 MO Center= 1.0D+00, -6.8D-01, 2.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -1.461575 5 C s 72 1.382164 3 O s 287 1.319563 11 C py 316 1.206008 12 N py 372 1.169282 14 O s 102 -1.109266 4 C px 252 -1.084917 10 C s 44 1.048765 2 N px 254 -1.013302 10 C py 133 -0.972344 5 C pz Vector 447 Occ=0.000000D+00 E= 5.145221D+00 MO Center= -8.7D-01, 1.9D+00, 2.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 1.452084 16 N s 454 -1.254111 17 O pz 200 -1.079530 8 C py 126 1.042886 5 C s 450 1.011130 17 O pz 458 0.817348 17 O pz 43 -0.764374 2 N s 459 -0.624469 17 O s 224 0.614422 9 C px 14 0.590846 1 O s Vector 448 Occ=0.000000D+00 E= 5.152477D+00 MO Center= -3.0D-01, -2.2D+00, -2.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -1.278932 5 C s 9 1.185538 1 O pz 133 1.183733 5 C pz 44 1.165625 2 N px 72 1.004880 3 O s 5 -0.962436 1 O pz 257 -0.917844 10 C px 14 -0.887913 1 O s 165 0.888365 7 C s 201 -0.877042 8 C pz Vector 449 Occ=0.000000D+00 E= 5.159054D+00 MO Center= -1.6D+00, -1.6D-01, -7.1D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.956446 5 C s 128 1.808888 5 C py 98 -1.246931 4 C px 196 1.200262 8 C py 72 1.186991 3 O s 195 1.183455 8 C px 44 1.150709 2 N px 14 -1.040804 1 O s 197 1.012960 8 C pz 112 -0.956950 4 C dxy Vector 450 Occ=0.000000D+00 E= 5.164744D+00 MO Center= 1.6D+00, -4.0D-01, 8.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 259 -1.512442 10 C pz 169 1.401727 7 C s 133 1.244124 5 C pz 165 1.247429 7 C s 104 -1.208367 4 C pz 126 -1.181558 5 C s 230 1.156906 9 C pz 112 1.061664 4 C dxy 103 -1.007821 4 C py 288 0.996616 11 C pz Vector 451 Occ=0.000000D+00 E= 5.166025D+00 MO Center= -3.1D-01, -1.6D-01, -5.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 1.842985 16 N s 126 -1.627781 5 C s 459 -1.181044 17 O s 257 -1.042545 10 C px 98 -1.032157 4 C px 200 -1.002011 8 C py 372 0.947076 14 O s 99 0.898625 4 C py 228 0.899064 9 C px 165 -0.856652 7 C s Vector 452 Occ=0.000000D+00 E= 5.178562D+00 MO Center= 9.3D-01, -3.2D-01, 4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 2.948708 12 N s 281 2.498655 11 C s 253 2.309482 10 C px 257 -2.148411 10 C px 97 -1.993160 4 C s 223 1.826369 9 C s 194 -1.666954 8 C s 282 -1.641253 11 C px 98 -1.615859 4 C px 343 -1.529039 13 O s Vector 453 Occ=0.000000D+00 E= 5.184308D+00 MO Center= 1.6D+00, 1.3D+00, 6.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.860967 12 N s 257 -2.251384 10 C px 259 -1.914112 10 C pz 230 1.745474 9 C pz 372 -1.586191 14 O s 133 1.274755 5 C pz 169 1.210648 7 C s 396 -1.133517 15 O pz 201 -1.097016 8 C pz 165 1.001055 7 C s Vector 454 Occ=0.000000D+00 E= 5.191794D+00 MO Center= -1.1D+00, -1.6D-01, -5.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.729453 7 C s 430 2.691460 16 N s 43 2.286350 2 N s 130 -2.148007 5 C s 199 2.003017 8 C px 257 1.966027 10 C px 102 1.867656 4 C px 72 -1.573180 3 O s 426 -1.455876 16 N s 343 1.337055 13 O s Vector 455 Occ=0.000000D+00 E= 5.194159D+00 MO Center= -1.2D+00, -4.9D-01, -4.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.900350 10 C px 72 -3.591603 3 O s 44 -3.401531 2 N px 286 -2.943612 11 C px 102 2.611895 4 C px 126 -2.570800 5 C s 228 -2.205706 9 C px 14 2.102470 1 O s 314 -2.021427 12 N s 43 1.939906 2 N s Vector 456 Occ=0.000000D+00 E= 5.211301D+00 MO Center= -1.5D+00, 2.4D-01, -9.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -3.766038 18 O s 430 3.533261 16 N s 132 -3.163248 5 C py 431 -3.057818 16 N px 199 2.433389 8 C px 43 -2.275653 2 N s 72 2.173170 3 O s 228 -2.156568 9 C px 257 1.950470 10 C px 45 -1.513687 2 N py Vector 457 Occ=0.000000D+00 E= 5.222816D+00 MO Center= -8.5D-01, -2.4D+00, -7.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.996979 1 O s 43 -2.748589 2 N s 45 2.464462 2 N py 44 -2.212048 2 N px 72 -1.729264 3 O s 169 -1.686766 7 C s 132 1.371476 5 C py 430 -1.370946 16 N s 103 -1.316909 4 C py 287 -1.308071 11 C py Vector 458 Occ=0.000000D+00 E= 5.253850D+00 MO Center= -1.4D+00, 6.0D-01, -5.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.628954 2 N s 459 -2.999198 17 O s 488 2.913378 18 O s 223 2.831728 9 C s 432 2.352242 16 N py 431 2.260137 16 N px 195 -2.236680 8 C px 132 2.197279 5 C py 128 -1.895078 5 C py 72 -1.876196 3 O s Vector 459 Occ=0.000000D+00 E= 5.276296D+00 MO Center= 8.7D-01, 3.8D-01, 4.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 4.842105 12 N s 223 4.736291 9 C s 310 -4.317552 12 N s 126 3.812683 5 C s 253 3.137229 10 C px 252 -3.088364 10 C s 426 -2.516130 16 N s 459 2.407830 17 O s 238 2.340597 9 C dxy 209 2.196667 8 C dxy Vector 460 Occ=0.000000D+00 E= 5.280542D+00 MO Center= -4.1D-01, 8.3D-01, 8.5D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 3.700261 16 N s 310 -3.295745 12 N s 281 2.902685 11 C s 314 2.884877 12 N s 43 -2.530045 2 N s 194 -2.402025 8 C s 459 -2.194307 17 O s 253 2.085375 10 C px 200 -1.977882 8 C py 432 1.841703 16 N py Vector 461 Occ=0.000000D+00 E= 5.289898D+00 MO Center= -2.4D-01, 7.1D-01, -5.2D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 4.151299 12 N s 430 -4.096087 16 N s 310 -3.157277 12 N s 253 2.202955 10 C px 112 -2.066476 4 C dxy 281 2.041949 11 C s 372 -1.951865 14 O s 200 1.903056 8 C py 488 1.906986 18 O s 257 -1.846829 10 C px Vector 462 Occ=0.000000D+00 E= 5.306018D+00 MO Center= -5.5D-01, -9.6D-01, -4.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.288375 5 C s 43 4.092739 2 N s 314 2.971687 12 N s 72 -2.902324 3 O s 310 -2.582331 12 N s 122 -2.312252 5 C s 39 -2.282259 2 N s 114 1.841192 4 C dyy 44 -1.831210 2 N px 140 -1.806286 5 C dxx Vector 463 Occ=0.000000D+00 E= 5.404244D+00 MO Center= 9.0D-01, -2.9D-01, 2.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.772531 2 N s 426 4.298338 16 N s 126 -3.844623 5 C s 314 2.705590 12 N s 43 -2.630005 2 N s 310 -2.469433 12 N s 223 -2.419433 9 C s 169 -2.271894 7 C s 99 2.253958 4 C py 111 -1.969528 4 C dxx Vector 464 Occ=0.000000D+00 E= 5.436856D+00 MO Center= -7.8D-01, 1.0D+00, -2.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 10.090090 16 N s 126 -4.678532 5 C s 196 -4.406912 8 C py 223 -4.148073 9 C s 430 -4.168767 16 N s 39 -3.854863 2 N s 225 3.159479 9 C py 190 -3.000581 8 C s 195 2.668218 8 C px 194 2.341753 8 C s Vector 465 Occ=0.000000D+00 E= 5.453920D+00 MO Center= 1.0D+00, -1.2D+00, 4.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.755742 2 N s 126 -4.030948 5 C s 281 -3.584890 11 C s 99 3.161339 4 C py 223 2.818517 9 C s 93 -2.502877 4 C s 43 -2.451228 2 N s 111 -2.169522 4 C dxx 314 1.923916 12 N s 112 1.890296 4 C dxy Vector 466 Occ=0.000000D+00 E= 5.607634D+00 MO Center= 8.5D-01, 2.9D-02, 4.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.176584 12 N s 196 2.387696 8 C py 311 -2.314117 12 N px 126 2.251619 5 C s 248 -2.216329 10 C s 269 -2.206878 10 C dyy 99 -2.181569 4 C py 253 -1.963841 10 C px 441 1.953466 16 N dxy 97 -1.905176 4 C s Vector 467 Occ=0.000000D+00 E= 5.612135D+00 MO Center= -5.0D-01, -8.6D-02, -2.4D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.411750 2 N dxy 209 2.276812 8 C dxy 169 2.089502 7 C s 43 2.033826 2 N s 314 -1.703140 12 N s 310 1.332802 12 N s 443 1.326473 16 N dyy 212 1.179025 8 C dyz 238 1.169677 9 C dxy 111 1.073872 4 C dxx Vector 468 Occ=0.000000D+00 E= 5.638894D+00 MO Center= -9.0D-01, 5.2D-01, -3.7D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 -2.913552 16 N dxy 195 2.864321 8 C px 223 -2.646086 9 C s 310 1.980819 12 N s 196 -1.904774 8 C py 54 -1.892006 2 N dxy 224 1.869819 9 C px 194 1.750380 8 C s 128 1.732285 5 C py 98 -1.647759 4 C px Vector 469 Occ=0.000000D+00 E= 5.665398D+00 MO Center= -6.4D-01, -7.0D-01, -8.3D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.611197 11 C s 97 -3.033502 4 C s 112 2.798082 4 C dxy 126 2.759245 5 C s 209 2.523201 8 C dxy 99 -2.467082 4 C py 41 -1.875743 2 N py 223 -1.746354 9 C s 238 1.637438 9 C dxy 252 -1.610400 10 C s Vector 470 Occ=0.000000D+00 E= 5.771432D+00 MO Center= -1.1D+00, -6.7D-01, -3.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.843046 5 C s 194 -4.445035 8 C s 112 -3.282477 4 C dxy 122 -3.242446 5 C s 252 -3.169403 10 C s 296 -2.859062 11 C dxy 97 -2.444647 4 C s 196 2.420336 8 C py 225 -2.370732 9 C py 238 2.063310 9 C dxy Vector 471 Occ=0.000000D+00 E= 5.887616D+00 MO Center= 7.8D-01, 2.0D+00, 7.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.180215 10 C s 225 4.834117 9 C py 223 -4.569682 9 C s 281 -4.079300 11 C s 194 3.998927 8 C s 196 -3.905760 8 C py 253 -2.837201 10 C px 126 -2.344560 5 C s 314 2.299290 12 N s 128 -2.133476 5 C py Vector 472 Occ=0.000000D+00 E= 6.280047D+00 MO Center= 3.0D+00, -9.3D-02, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 2.650167 12 N s 252 -1.966708 10 C s 281 1.905829 11 C s 306 -1.897887 12 N s 223 1.653440 9 C s 329 -1.455608 12 N dzz 97 -1.435342 4 C s 194 -1.429964 8 C s 314 -1.354824 12 N s 327 -1.280892 12 N dyy Vector 473 Occ=0.000000D+00 E= 6.285025D+00 MO Center= 5.8D-01, 2.0D+00, 6.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.516102 8 C s 238 -2.931727 9 C dxy 252 2.766739 10 C s 126 -2.470942 5 C s 224 2.387448 9 C px 223 -2.336607 9 C s 395 -1.892522 15 O py 254 -1.837063 10 C py 281 -1.800383 11 C s 209 -1.759779 8 C dxy Vector 474 Occ=0.000000D+00 E= 6.382385D+00 MO Center= -1.4D+00, -4.7D-02, -2.8D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 1.985369 16 N s 209 -1.746727 8 C dxy 43 -1.633005 2 N s 39 1.474522 2 N s 426 -1.481010 16 N s 441 1.301225 16 N dxy 53 -1.276645 2 N dxx 440 1.175395 16 N dxx 481 -1.123676 18 O px 112 -1.117418 4 C dxy Vector 475 Occ=0.000000D+00 E= 6.413871D+00 MO Center= -1.1D+00, -2.8D-01, -1.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 3.021305 8 C dxy 238 2.739229 9 C dxy 143 -2.650097 5 C dyy 122 -2.346738 5 C s 112 -2.249092 4 C dxy 126 2.141951 5 C s 237 -2.012848 9 C dxx 111 1.997078 4 C dxx 269 1.998302 10 C dyy 223 1.895946 9 C s Vector 476 Occ=0.000000D+00 E= 6.495990D+00 MO Center= 3.1D+00, -9.9D-02, 1.2D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 1.868523 12 N pz 308 -1.433499 12 N py 372 -1.331311 14 O s 313 1.313243 12 N pz 325 -1.276739 12 N dxy 343 1.266060 13 O s 386 1.226025 14 O dyz 367 1.213229 14 O pz 326 1.130339 12 N dxz 223 1.102774 9 C s Vector 477 Occ=0.000000D+00 E= 6.510598D+00 MO Center= -1.7D+00, 1.9D+00, -8.6D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.764931 16 N px 195 -1.631102 8 C px 128 -1.492139 5 C py 459 -1.467446 17 O s 488 1.415522 18 O s 481 1.331883 18 O px 424 1.260779 16 N py 224 -1.200151 9 C px 453 1.160667 17 O py 427 1.094267 16 N px Vector 478 Occ=0.000000D+00 E= 6.524606D+00 MO Center= -1.3D+00, -2.4D+00, -5.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.908923 2 N px 98 -1.518412 4 C px 14 -1.400797 1 O s 40 1.313895 2 N px 72 1.305808 3 O s 65 1.259380 3 O px 54 -1.238190 2 N dxy 126 -1.238857 5 C s 8 -1.161097 1 O py 25 1.160262 1 O dxy Vector 479 Occ=0.000000D+00 E= 6.860207D+00 MO Center= -8.5D-01, -2.4D+00, -3.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.066537 1 O dxz 22 0.730820 1 O dyz 97 -0.673412 4 C s 80 -0.661562 3 O dyz 223 0.545705 9 C s 26 -0.519978 1 O dxz 465 -0.518529 17 O dxz 195 -0.452055 8 C px 18 -0.443866 1 O dxx 23 0.432956 1 O dzz Vector 480 Occ=0.000000D+00 E= 6.861452D+00 MO Center= 4.1D-01, 9.9D-01, 5.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 0.988286 17 O dxz 97 0.665939 4 C s 282 0.616865 11 C px 169 -0.612679 7 C s 377 0.494234 14 O dxy 467 -0.489423 17 O dyz 471 -0.489985 17 O dxz 20 0.469174 1 O dxz 98 0.468409 4 C px 224 0.455289 9 C px Vector 481 Occ=0.000000D+00 E= 6.864804D+00 MO Center= 1.7D+00, 6.7D-01, 9.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.167738 8 C s 98 1.027273 4 C px 282 1.021571 11 C px 126 0.983773 5 C s 224 0.896114 9 C px 97 0.854804 4 C s 281 -0.816912 11 C s 377 0.730197 14 O dxy 465 -0.726947 17 O dxz 314 -0.700472 12 N s Vector 482 Occ=0.000000D+00 E= 6.891955D+00 MO Center= -5.7D-01, 7.3D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.028345 4 C s 496 0.995694 18 O dyz 281 -0.802967 11 C s 254 -0.686922 10 C py 99 0.650213 4 C py 80 0.596378 3 O dyz 128 0.586006 5 C py 223 0.538823 9 C s 348 0.538552 13 O dxy 377 0.534167 14 O dxy Vector 483 Occ=0.000000D+00 E= 6.895710D+00 MO Center= 1.5D+00, -2.7D-01, 5.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.764495 9 C s 281 -1.154040 11 C s 195 -0.941072 8 C px 126 -0.869240 5 C s 348 0.834699 13 O dxy 128 -0.796945 5 C py 80 -0.733421 3 O dyz 98 0.729949 4 C px 377 0.719615 14 O dxy 546 -0.599948 23 H s Vector 484 Occ=0.000000D+00 E= 6.901193D+00 MO Center= -1.8D+00, -1.1D+00, -5.8D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.324858 3 O dyz 169 1.224490 7 C s 223 1.126742 9 C s 131 0.997484 5 C px 126 -0.859619 5 C s 496 -0.851406 18 O dyz 195 -0.731386 8 C px 148 0.726668 6 H s 86 -0.683093 3 O dyz 165 -0.645053 7 C s Vector 485 Occ=0.000000D+00 E= 6.915804D+00 MO Center= 3.1D+00, -1.4D-01, 1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 1.926519 10 C py 281 1.926948 11 C s 223 -1.449754 9 C s 312 -0.900465 12 N py 313 0.856018 12 N pz 283 0.827557 11 C py 169 0.789174 7 C s 351 -0.782543 13 O dyz 339 0.755860 13 O s 349 0.740100 13 O dxz Vector 486 Occ=0.000000D+00 E= 6.946976D+00 MO Center= 3.1D+00, -1.9D-01, 1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.754215 12 N s 253 -2.114452 10 C px 310 1.939775 12 N s 252 -1.600085 10 C s 126 -1.242092 5 C s 372 -1.013310 14 O s 311 -0.952511 12 N px 43 0.929289 2 N s 349 -0.889474 13 O dxz 255 -0.875693 10 C pz Vector 487 Occ=0.000000D+00 E= 6.979457D+00 MO Center= -4.3D-01, -3.3D+00, -2.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.225740 11 C s 43 2.625712 2 N s 252 -2.350907 10 C s 194 -2.028111 8 C s 253 1.488557 10 C px 97 -1.458031 4 C s 126 -1.387955 5 C s 254 1.393728 10 C py 169 1.337635 7 C s 223 1.304240 9 C s Vector 488 Occ=0.000000D+00 E= 7.013510D+00 MO Center= -2.2D+00, 8.8D-01, -4.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 3.576248 5 C py 99 2.070905 4 C py 97 1.957309 4 C s 430 -1.855342 16 N s 196 1.646647 8 C py 194 -1.563364 8 C s 223 1.545153 9 C s 225 -1.480704 9 C py 254 -1.485047 10 C py 98 -1.101722 4 C px Vector 489 Occ=0.000000D+00 E= 7.028741D+00 MO Center= -4.3D-01, 1.5D+00, 2.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.642163 4 C s 165 -1.512496 7 C s 169 -1.499416 7 C s 99 1.332699 4 C py 430 -1.307947 16 N s 127 -1.289809 5 C px 194 1.076972 8 C s 98 -1.034743 4 C px 129 -1.030955 5 C pz 407 0.917710 15 O dxz Vector 490 Occ=0.000000D+00 E= 7.033112D+00 MO Center= -1.5D+00, -6.5D-01, -4.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 2.920773 8 C s 165 -2.407411 7 C s 126 -2.293778 5 C s 196 -2.259326 8 C py 169 -2.050155 7 C s 129 -1.732974 5 C pz 430 -1.690030 16 N s 43 -1.669293 2 N s 127 -1.483346 5 C px 128 -1.476278 5 C py Vector 491 Occ=0.000000D+00 E= 7.050866D+00 MO Center= -8.3D-01, 2.6D+00, 3.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 467 1.216127 17 O dyz 169 1.206981 7 C s 473 -0.838065 17 O dyz 126 0.653492 5 C s 130 -0.644537 5 C s 133 0.643371 5 C pz 494 0.632836 18 O dxz 407 0.616556 15 O dxz 430 0.602310 16 N s 426 -0.505023 16 N s Vector 492 Occ=0.000000D+00 E= 7.056568D+00 MO Center= -1.0D+00, -2.9D+00, -4.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.148352 1 O dyz 78 -0.988167 3 O dxz 126 0.988231 5 C s 28 -0.818724 1 O dyz 84 0.714158 3 O dxz 314 -0.559941 12 N s 55 0.505619 2 N dxz 252 -0.495730 10 C s 19 -0.448212 1 O dxy 80 -0.431591 3 O dyz Vector 493 Occ=0.000000D+00 E= 7.064810D+00 MO Center= 2.6D+00, -2.4D-03, 9.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 1.965338 12 N s 98 -1.300507 4 C px 282 -1.298691 11 C px 126 -1.250196 5 C s 252 0.875932 10 C s 348 0.846416 13 O dxy 349 0.756416 13 O dxz 99 0.715675 4 C py 283 -0.666385 11 C py 377 -0.644252 14 O dxy Vector 494 Occ=0.000000D+00 E= 7.078561D+00 MO Center= 6.3D-01, 2.1D+00, 7.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.426609 9 C s 409 1.214762 15 O dyz 195 -1.036010 8 C px 415 -0.833810 15 O dyz 467 -0.684293 17 O dyz 224 -0.679000 9 C px 406 -0.639250 15 O dxy 194 -0.623133 8 C s 169 -0.577082 7 C s 197 -0.573882 8 C pz Vector 495 Occ=0.000000D+00 E= 7.085599D+00 MO Center= 2.1D+00, -3.2D-02, 9.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 1.470389 10 C py 281 1.332748 11 C s 223 -1.196584 9 C s 126 -1.182013 5 C s 225 1.018328 9 C py 196 -0.900066 8 C py 224 -0.858560 9 C px 194 0.676591 8 C s 252 0.640288 10 C s 379 -0.583680 14 O dyy Vector 496 Occ=0.000000D+00 E= 7.088288D+00 MO Center= -7.5D-01, 9.2D-01, 6.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 -0.937303 18 O dxz 281 0.875787 11 C s 500 0.707344 18 O dxz 98 -0.694890 4 C px 409 0.645817 15 O dyz 223 -0.631954 9 C s 254 0.565294 10 C py 78 0.548207 3 O dxz 126 -0.511232 5 C s 224 -0.510807 9 C px Vector 497 Occ=0.000000D+00 E= 7.095831D+00 MO Center= -1.4D+00, -1.6D+00, -4.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.916015 3 O dxz 169 -0.824080 7 C s 133 -0.774038 5 C pz 430 -0.769143 16 N s 22 0.750419 1 O dyz 20 -0.660840 1 O dxz 494 0.649400 18 O dxz 194 0.641013 8 C s 84 -0.625183 3 O dxz 165 -0.578299 7 C s Vector 498 Occ=0.000000D+00 E= 7.136438D+00 MO Center= -5.6D-01, 2.2D+00, 3.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.257251 5 C s 223 -2.000420 9 C s 224 1.824153 9 C px 194 1.683030 8 C s 195 1.662978 8 C px 281 -1.461821 11 C s 253 -1.170053 10 C px 99 -1.092595 4 C py 464 -1.056389 17 O dxy 426 0.954650 16 N s Vector 499 Occ=0.000000D+00 E= 7.159825D+00 MO Center= 2.7D+00, -8.3D-02, 1.1D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.475293 9 C s 281 -2.114575 11 C s 254 -2.067193 10 C py 194 -1.166550 8 C s 195 -1.131360 8 C px 225 -1.089413 9 C py 97 0.974255 4 C s 378 0.927861 14 O dxz 313 0.913038 12 N pz 283 -0.754116 11 C py Vector 500 Occ=0.000000D+00 E= 7.177470D+00 MO Center= -9.7D-01, -2.7D+00, -4.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 1.926463 8 C py 281 -1.905148 11 C s 128 1.764743 5 C py 254 -1.689897 10 C py 126 1.439189 5 C s 194 -1.319255 8 C s 224 1.321224 9 C px 165 1.196190 7 C s 283 -1.154073 11 C py 77 -1.131411 3 O dxy Vector 501 Occ=0.000000D+00 E= 7.183478D+00 MO Center= -1.7D+00, 2.7D+00, 4.7D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.563048 5 C py 97 1.248087 4 C s 493 -1.246823 18 O dxy 99 1.054195 4 C py 127 -1.032358 5 C px 165 -0.954769 7 C s 169 -0.869103 7 C s 499 0.859361 18 O dxy 195 0.835183 8 C px 98 -0.822323 4 C px Vector 502 Occ=0.000000D+00 E= 7.270947D+00 MO Center= 3.1D+00, -5.9D-02, 1.2D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -1.497868 12 N px 310 1.439360 12 N s 223 -1.195738 9 C s 378 1.166675 14 O dxz 384 -1.070106 14 O dxz 252 0.930676 10 C s 248 -0.891397 10 C s 253 -0.890840 10 C px 281 -0.808661 11 C s 266 -0.760760 10 C dxx Vector 503 Occ=0.000000D+00 E= 7.329597D+00 MO Center= -1.5D+00, 3.3D-01, -2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.624867 2 N s 426 2.530313 16 N s 126 -2.448823 5 C s 99 2.384088 4 C py 430 2.068397 16 N s 127 -2.057138 5 C px 196 -2.044445 8 C py 43 1.596746 2 N s 41 1.376399 2 N py 310 -1.277130 12 N s Vector 504 Occ=0.000000D+00 E= 7.351907D+00 MO Center= -1.4D+00, -9.2D-01, -3.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.740672 2 N s 426 -2.919329 16 N s 128 -2.528764 5 C py 281 -2.502277 11 C s 194 2.215143 8 C s 195 -2.129507 8 C px 41 1.837748 2 N py 223 1.837772 9 C s 99 1.792777 4 C py 43 1.777142 2 N s Vector 505 Occ=0.000000D+00 E= 7.437184D+00 MO Center= 7.2D-01, 2.2D+00, 7.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 7.255196 15 O s 252 -5.092993 10 C s 225 -4.099752 9 C py 426 -3.761007 16 N s 126 3.035195 5 C s 196 2.867486 8 C py 398 -2.667391 15 O px 545 -2.416319 23 H s 240 -2.369013 9 C dyy 219 -2.191598 9 C s Vector 506 Occ=0.000000D+00 E= 7.506828D+00 MO Center= 2.8D+00, 2.1D-01, 1.0D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 4.495853 13 O s 368 -3.954036 14 O s 313 2.915904 12 N pz 312 -2.008142 12 N py 223 1.735603 9 C s 340 -1.672084 13 O px 281 -1.633617 11 C s 455 1.520942 17 O s 254 -1.422674 10 C py 169 1.362353 7 C s Vector 507 Occ=0.000000D+00 E= 7.525669D+00 MO Center= 8.7D-01, -1.8D+00, 3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.049205 12 N s 10 2.703882 1 O s 43 2.618636 2 N s 368 2.567560 14 O s 257 -2.240900 10 C px 68 1.866835 3 O s 281 -1.825166 11 C s 339 1.728606 13 O s 253 -1.476881 10 C px 311 -1.481315 12 N px Vector 508 Occ=0.000000D+00 E= 7.526554D+00 MO Center= -8.9D-01, 2.5D+00, 2.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.269598 9 C s 397 4.104423 15 O s 225 -3.321716 9 C py 455 -3.316883 17 O s 252 -3.246792 10 C s 430 -3.140457 16 N s 126 3.071879 5 C s 194 -2.855931 8 C s 196 2.738059 8 C py 428 2.502247 16 N py Vector 509 Occ=0.000000D+00 E= 7.534271D+00 MO Center= 9.5D-01, -1.6D+00, 3.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.677071 12 N s 257 -2.376217 10 C px 368 2.350912 14 O s 339 2.287710 13 O s 68 -2.266741 3 O s 43 -2.137853 2 N s 10 -2.117207 1 O s 126 2.036997 5 C s 252 -1.946219 10 C s 311 -1.889312 12 N px Vector 510 Occ=0.000000D+00 E= 7.564720D+00 MO Center= -1.2D+00, 1.6D+00, 6.9D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 4.327249 17 O s 484 -4.119059 18 O s 427 -3.620448 16 N px 195 3.447416 8 C px 196 3.346225 8 C py 126 2.899982 5 C s 128 2.901640 5 C py 281 2.681591 11 C s 397 2.541172 15 O s 428 -2.374829 16 N py Vector 511 Occ=0.000000D+00 E= 7.578021D+00 MO Center= -1.5D+00, -1.9D+00, -4.9D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.418471 5 C s 68 -4.705756 3 O s 10 4.676057 1 O s 98 4.299994 4 C px 40 -4.221404 2 N px 281 -3.551938 11 C s 484 -2.613172 18 O s 41 2.419357 2 N py 455 2.245860 17 O s 427 -2.205642 16 N px Vector 512 Occ=0.000000D+00 E= 7.622624D+00 MO Center= 7.8D-02, 2.2D+00, 5.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.353587 9 C s 194 -3.845443 8 C s 484 3.575865 18 O s 397 2.999078 15 O s 224 -2.661739 9 C px 253 2.552224 10 C px 427 2.379676 16 N px 399 -2.147263 15 O py 195 -2.102314 8 C px 430 2.059778 16 N s Vector 513 Occ=0.000000D+00 E= 7.670944D+00 MO Center= 1.0D+00, 2.2D+00, 8.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.525366 9 C px 195 3.070809 8 C px 194 2.197296 8 C s 399 2.171397 15 O py 401 -2.083056 15 O s 545 -2.069387 23 H s 412 -1.997776 15 O dxy 126 1.878043 5 C s 223 -1.832218 9 C s 254 -1.685460 10 C py Vector 514 Occ=0.000000D+00 E= 8.763203D+00 MO Center= 6.5D-01, -2.2D-03, 2.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -3.709494 12 N s 219 3.672127 9 C s 248 3.569099 10 C s 223 3.430754 9 C s 277 3.425244 11 C s 252 2.901621 10 C s 281 2.741341 11 C s 169 2.464712 7 C s 126 2.249183 5 C s 269 -1.924321 10 C dyy Vector 515 Occ=0.000000D+00 E= 8.824018D+00 MO Center= 1.5D-01, -2.6D-01, 6.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.864117 4 C s 277 3.769983 11 C s 219 -3.290487 9 C s 93 3.230232 4 C s 223 -3.175730 9 C s 190 -2.704616 8 C s 194 -2.594313 8 C s 43 -2.500251 2 N s 281 2.168830 11 C s 430 1.962444 16 N s Vector 516 Occ=0.000000D+00 E= 8.869700D+00 MO Center= -6.4D-01, -5.5D-02, -6.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.732342 5 C s 165 -5.417205 7 C s 122 3.400978 5 C s 252 -3.055140 10 C s 190 2.697122 8 C s 430 -2.433052 16 N s 248 -2.374694 10 C s 169 -2.354380 7 C s 161 -2.311135 7 C s 194 2.320577 8 C s Vector 517 Occ=0.000000D+00 E= 8.988990D+00 MO Center= -6.3D-01, -4.3D-02, -1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.017253 7 C s 169 5.595927 7 C s 161 4.165704 7 C s 252 -3.880738 10 C s 194 3.011638 8 C s 97 2.739758 4 C s 133 2.613678 5 C pz 173 -2.344956 7 C dxx 176 -2.343502 7 C dyy 178 -2.316916 7 C dzz Vector 518 Occ=0.000000D+00 E= 9.032482D+00 MO Center= -3.5D-02, -1.0D-01, 1.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.690787 8 C s 223 -5.903925 9 C s 97 -5.454934 4 C s 281 4.058218 11 C s 93 -2.986008 4 C s 190 2.836558 8 C s 277 2.551948 11 C s 219 -2.387419 9 C s 43 2.146461 2 N s 430 -1.997080 16 N s Vector 519 Occ=0.000000D+00 E= 9.053997D+00 MO Center= -3.4D-01, -1.4D-01, -6.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.089070 5 C s 252 5.656832 10 C s 281 -3.356271 11 C s 161 3.227563 7 C s 165 3.069664 7 C s 122 3.009130 5 C s 223 -2.912991 9 C s 248 2.647357 10 C s 169 2.359821 7 C s 140 -2.234315 5 C dxx Vector 520 Occ=0.000000D+00 E= 9.169462D+00 MO Center= -7.4D-02, -2.2D-01, -9.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.289386 5 C s 97 -7.517440 4 C s 194 -7.071857 8 C s 223 6.714667 9 C s 281 6.676106 11 C s 252 -6.478277 10 C s 277 1.980270 11 C s 43 1.935870 2 N s 122 1.919612 5 C s 143 -1.891460 5 C dyy Vector 521 Occ=0.000000D+00 E= 1.283455D+01 MO Center= 2.3D+00, -3.2D-01, 9.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.794216 12 N s 306 6.482137 12 N s 318 -3.079396 12 N dxx 321 -3.072028 12 N dyy 323 -3.078659 12 N dzz 327 -2.562407 12 N dyy 324 -2.516027 12 N dxx 329 -2.491443 12 N dzz 39 -2.185441 2 N s 35 -2.066864 2 N s Vector 522 Occ=0.000000D+00 E= 1.284287D+01 MO Center= -1.1D+00, -1.9D-01, -2.0D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.018250 2 N s 426 -4.989178 16 N s 422 -4.656913 16 N s 35 4.609399 2 N s 434 2.220960 16 N dxx 437 2.224603 16 N dyy 439 2.230742 16 N dzz 52 -2.200658 2 N dzz 47 -2.187558 2 N dxx 50 -2.196443 2 N dyy Vector 523 Occ=0.000000D+00 E= 1.286866D+01 MO Center= -1.2D+00, -3.2D-02, -2.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 5.855083 16 N s 39 5.368254 2 N s 422 4.782102 16 N s 35 4.436356 2 N s 434 -2.336007 16 N dxx 437 -2.340192 16 N dyy 439 -2.345004 16 N dzz 52 -2.165767 2 N dzz 47 -2.154143 2 N dxx 50 -2.162116 2 N dyy Vector 524 Occ=0.000000D+00 E= 1.786038D+01 MO Center= 3.2D+00, -1.1D-01, 1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.860070 12 N s 364 5.386956 14 O s 335 5.300255 13 O s 339 4.904986 13 O s 368 4.796855 14 O s 372 -3.817744 14 O s 343 -3.596213 13 O s 376 -2.343233 14 O dxx 379 -2.342789 14 O dyy 381 -2.347635 14 O dzz Vector 525 Occ=0.000000D+00 E= 1.792262D+01 MO Center= -1.1D+00, 1.7D+00, 9.2D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.414871 16 N s 451 4.506253 17 O s 455 4.498412 17 O s 459 -4.194286 17 O s 480 3.978375 18 O s 484 3.774749 18 O s 397 -3.525719 15 O s 393 -3.302609 15 O s 488 -2.809879 18 O s 223 -2.686302 9 C s Vector 526 Occ=0.000000D+00 E= 1.795556D+01 MO Center= -1.3D+00, -2.1D+00, -4.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.770543 2 N s 6 5.072662 1 O s 10 4.992651 1 O s 14 -4.468755 1 O s 64 4.472226 3 O s 430 4.380195 16 N s 68 4.349556 3 O s 72 -4.214135 3 O s 455 2.691906 17 O s 451 2.618341 17 O s Vector 527 Occ=0.000000D+00 E= 1.800737D+01 MO Center= 3.0D-01, 2.0D+00, 6.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.824157 15 O s 393 6.201954 15 O s 430 5.165834 16 N s 223 4.937368 9 C s 488 -3.868584 18 O s 194 -3.764139 8 C s 484 3.684409 18 O s 480 3.433248 18 O s 252 -3.169585 10 C s 405 -2.799723 15 O dxx Vector 528 Occ=0.000000D+00 E= 1.808460D+01 MO Center= 3.1D+00, 1.2D-02, 1.2D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 6.486098 13 O s 372 -6.411053 14 O s 339 -5.764301 13 O s 368 5.552484 14 O s 335 -5.218098 13 O s 364 5.048732 14 O s 317 3.581007 12 N pz 316 -2.735085 12 N py 347 2.346642 13 O dxx 350 2.342094 13 O dyy Vector 529 Occ=0.000000D+00 E= 1.814574D+01 MO Center= -1.4D+00, -2.9D+00, -5.9D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -7.713856 3 O s 14 7.642960 1 O s 68 6.116198 3 O s 10 -5.926326 1 O s 44 -5.316126 2 N px 64 5.096520 3 O s 6 -4.986860 1 O s 45 2.910236 2 N py 76 -2.325320 3 O dxx 79 -2.316951 3 O dyy Vector 530 Occ=0.000000D+00 E= 1.817025D+01 MO Center= -1.6D+00, 2.4D+00, 2.5D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.179370 17 O s 488 -7.296579 18 O s 455 -6.161154 17 O s 484 5.812202 18 O s 431 -4.912034 16 N px 451 -4.897320 17 O s 480 4.685892 18 O s 432 -3.515211 16 N py 72 -2.397273 3 O s 463 2.255553 17 O dxx Vector 531 Occ=0.000000D+00 E= 3.547984D+01 MO Center= -4.4D-01, -1.5D-01, -1.1D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.483319 7 C s 194 -4.367812 8 C s 314 3.841063 12 N s 97 -3.634799 4 C s 161 3.563249 7 C s 157 -3.281300 7 C s 277 -2.995825 11 C s 182 -2.495842 7 C dyy 184 -2.443059 7 C dzz 179 -2.343683 7 C dxx Vector 532 Occ=0.000000D+00 E= 3.553482D+01 MO Center= -3.4D-01, -1.2D-01, -8.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.651649 7 C s 165 5.287872 7 C s 126 4.972334 5 C s 252 4.624934 10 C s 161 3.792697 7 C s 157 -2.903100 7 C s 277 2.554464 11 C s 133 2.396879 5 C pz 248 2.267960 10 C s 194 2.202859 8 C s Vector 533 Occ=0.000000D+00 E= 3.616606D+01 MO Center= 6.1D-01, -2.2D-01, 2.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.406795 9 C s 281 -5.206477 11 C s 194 -4.048399 8 C s 277 -3.915708 11 C s 219 3.531312 9 C s 273 3.215124 11 C s 215 -2.875531 9 C s 126 2.762496 5 C s 298 2.447719 11 C dyy 295 2.431130 11 C dxx Vector 534 Occ=0.000000D+00 E= 3.629438D+01 MO Center= -5.0D-01, -3.1D-01, -2.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.736678 4 C s 194 -5.792688 8 C s 93 4.070925 4 C s 190 -3.755211 8 C s 43 -3.599994 2 N s 89 -3.396723 4 C s 186 2.959011 8 C s 430 2.744270 16 N s 114 -2.665240 4 C dyy 111 -2.514860 4 C dxx Vector 535 Occ=0.000000D+00 E= 3.634825D+01 MO Center= -7.3D-02, 1.9D-02, -1.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.119365 10 C s 126 5.254527 5 C s 97 -4.140202 4 C s 223 -4.152374 9 C s 165 -3.917912 7 C s 194 -2.908061 8 C s 248 2.666277 10 C s 244 -2.476696 10 C s 118 -2.441869 5 C s 266 -2.453088 10 C dxx Vector 536 Occ=0.000000D+00 E= 3.668384D+01 MO Center= -4.0D-01, -5.7D-02, -2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.002010 5 C s 122 4.104450 5 C s 165 -3.349798 7 C s 118 -3.004362 5 C s 248 -2.921475 10 C s 194 2.858063 8 C s 190 2.561937 8 C s 252 -2.532976 10 C s 314 2.521413 12 N s 143 -2.150424 5 C dyy Vector 537 Occ=0.000000D+00 E= 3.688472D+01 MO Center= 2.3D-01, 2.6D-03, 9.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.435495 9 C s 252 -5.041677 10 C s 281 4.606780 11 C s 194 -4.038900 8 C s 97 -3.935327 4 C s 248 -3.212035 10 C s 219 2.863203 9 C s 122 2.822320 5 C s 126 2.794726 5 C s 277 2.461460 11 C s Vector 538 Occ=0.000000D+00 E= 5.106679D+01 MO Center= -9.3D-01, -1.2D+00, -2.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.889034 2 N s 35 4.385859 2 N s 426 -4.051929 16 N s 31 -3.658062 2 N s 422 -2.778237 16 N s 56 -2.278888 2 N dyy 58 -2.287869 2 N dzz 418 2.286692 16 N s 53 -2.209577 2 N dxx 30 2.153505 2 N s Vector 539 Occ=0.000000D+00 E= 5.113981D+01 MO Center= 1.4D+00, 6.4D-01, 7.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.706999 12 N s 426 -4.729094 16 N s 306 4.552176 12 N s 302 -3.725877 12 N s 422 -2.983078 16 N s 418 2.521294 16 N s 324 -2.300465 12 N dxx 327 -2.286038 12 N dyy 301 2.190753 12 N s 318 -2.181782 12 N dxx Vector 540 Occ=0.000000D+00 E= 5.139604D+01 MO Center= -4.1D-01, 3.9D-02, 4.9D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.131962 16 N s 39 5.537669 2 N s 310 4.144934 12 N s 422 3.469503 16 N s 35 3.058892 2 N s 418 -2.964832 16 N s 306 2.711642 12 N s 31 -2.620861 2 N s 302 -2.200071 12 N s 440 -1.927579 16 N dxx Vector 541 Occ=0.000000D+00 E= 6.740870D+01 MO Center= 3.2D+00, -1.0D-01, 1.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.535860 12 N s 339 4.928981 13 O s 368 4.782459 14 O s 372 -4.072894 14 O s 343 -3.898947 13 O s 364 3.692144 14 O s 335 3.622369 13 O s 360 -3.072230 14 O s 331 -3.039270 13 O s 359 1.916371 14 O s Vector 542 Occ=0.000000D+00 E= 6.772400D+01 MO Center= -1.5D+00, 4.4D-01, -1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.726272 16 N s 43 -5.420265 2 N s 484 3.934413 18 O s 459 -3.904305 17 O s 455 3.813995 17 O s 68 -3.453968 3 O s 488 -3.221603 18 O s 10 -2.962561 1 O s 72 2.948308 3 O s 14 2.904240 1 O s Vector 543 Occ=0.000000D+00 E= 6.782793D+01 MO Center= -1.3D+00, -9.8D-01, -3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.920286 2 N s 430 6.627131 16 N s 10 4.778405 1 O s 14 -4.723954 1 O s 72 -3.676554 3 O s 455 3.675760 17 O s 68 3.468838 3 O s 459 -3.271855 17 O s 6 3.234907 1 O s 488 -3.060351 18 O s Vector 544 Occ=0.000000D+00 E= 6.814125D+01 MO Center= 1.4D+00, 1.1D+00, 9.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 5.692569 15 O s 372 4.667272 14 O s 223 4.581087 9 C s 343 -4.534519 13 O s 368 -4.491290 14 O s 430 3.843724 16 N s 488 -3.807997 18 O s 339 3.691333 13 O s 393 3.385966 15 O s 194 -3.247547 8 C s Vector 545 Occ=0.000000D+00 E= 6.829695D+01 MO Center= 1.8D+00, 9.5D-01, 8.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 5.696880 13 O s 372 -5.551647 14 O s 339 -4.749554 13 O s 368 4.078983 14 O s 397 4.038361 15 O s 488 -4.043485 18 O s 223 3.369037 9 C s 484 3.234596 18 O s 317 3.187409 12 N pz 335 -2.996111 13 O s Vector 546 Occ=0.000000D+00 E= 6.849941D+01 MO Center= -1.4D+00, -3.0D+00, -6.2D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -9.101758 3 O s 14 8.661895 1 O s 68 6.646214 3 O s 44 -6.274154 2 N px 10 -6.058565 1 O s 64 3.671450 3 O s 45 3.397474 2 N py 6 -3.357084 1 O s 60 -3.217460 3 O s 2 2.934489 1 O s Vector 547 Occ=0.000000D+00 E= 6.873038D+01 MO Center= -1.0D+00, 2.6D+00, 2.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.371979 17 O s 488 -7.377126 18 O s 455 -6.584030 17 O s 431 -5.328069 16 N px 484 5.347207 18 O s 432 -4.032984 16 N py 397 -3.793390 15 O s 451 -3.416886 17 O s 447 3.047378 17 O s 480 2.740626 18 O s center of mass -------------- x = 0.03228453 y = -0.00465192 z = 0.05477284 moments of inertia (a.u.) ------------------ 4152.642160442638 -10.144575583683 -1101.165557362831 -10.144575583683 3757.086172989817 -372.460298188136 -1101.165557362831 -372.460298188136 6340.966189609797 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 0.198886 0.099443 0.099443 -0.000000 1 0 1 0 0.558668 0.279334 0.279334 -0.000000 1 0 0 1 -0.371365 -0.185683 -0.185683 0.000000 2 2 0 0 -103.538996 -807.854643 -807.854643 1512.170289 2 1 1 0 -0.629466 -2.262465 -2.262465 3.895465 2 1 0 1 -9.219787 -290.804601 -290.804601 572.389414 2 0 2 0 -104.278197 -908.390701 -908.390701 1712.503205 2 0 1 1 -1.986216 -95.606310 -95.606310 189.226403 2 0 0 2 -79.232607 -254.969769 -254.969769 430.706931 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 19.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 17.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.842250 -7.003121 -0.527132 0.002620 0.010181 0.001878 2 N -2.114262 -5.114529 -1.044671 -0.020905 -0.041644 -0.005574 3 O -4.308631 -5.156878 -1.857612 0.002117 0.003992 -0.000393 4 C -0.933089 -2.606617 -0.649000 -0.035193 0.049509 -0.028965 5 C -2.332923 -0.336811 -1.167333 0.053199 -0.004531 0.073608 6 H -4.401813 -0.545021 -0.852259 -0.014546 -0.001238 -0.011802 7 C -2.411044 -0.010814 -4.250062 0.001872 0.001413 -0.007334 8 C -1.292175 1.983414 -0.165174 -0.001806 -0.051314 -0.031612 9 C 1.179511 2.090769 0.823417 0.011206 -0.032312 0.003296 10 C 2.552643 -0.166546 0.993606 -0.007748 0.006604 -0.000734 11 C 1.519964 -2.515740 0.340989 0.028551 0.003035 0.002711 12 N 5.106570 -0.152581 2.002701 0.004856 0.003521 0.009752 13 O 6.726877 1.034016 0.805937 0.001075 0.001421 -0.013677 14 O 5.489579 -1.468908 3.899683 -0.007627 -0.004798 0.006178 15 O 2.285549 4.249838 1.715217 -0.003645 0.017412 0.002759 16 N -2.929622 4.250707 -0.073768 -0.028711 0.068802 0.005564 17 O -1.964180 6.248318 0.672031 0.002108 -0.031298 -0.005405 18 O -5.160028 4.016457 -0.740595 0.000645 -0.007939 -0.000837 19 H -3.325520 -1.656916 -5.102272 -0.003006 -0.001764 -0.001762 20 H -0.482730 0.183828 -4.975320 0.003261 0.000414 -0.001569 21 H -3.521144 1.661499 -4.745813 -0.003048 0.001757 -0.001711 22 H 2.607105 -4.236128 0.663263 0.006226 -0.006176 0.001282 23 H 1.172651 5.723862 1.523674 0.008496 0.014953 0.004350 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.11 | 200.80 | ---------------------------------------- | WALL | 0.11 | 201.00 | ---------------------------------------- no constraints, skipping 0.0000000000000000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -961.27719389 0.0D+00 0.03912 0.00887 0.00000 0.00000 1836.9 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.23568 -0.00639 2 Stretch 2 3 1.23854 -0.00192 3 Stretch 2 4 1.48182 0.03200 4 Stretch 4 5 1.43759 -0.02936 5 Stretch 4 11 1.40065 0.02847 6 Stretch 5 6 1.11290 0.01266 7 Stretch 5 7 1.64093 0.01252 8 Stretch 5 8 1.44640 -0.02366 9 Stretch 7 19 1.09377 0.00346 10 Stretch 7 20 1.09506 0.00363 11 Stretch 7 21 1.09410 0.00347 12 Stretch 8 9 1.40984 0.01603 13 Stretch 8 16 1.48077 0.03912 14 Stretch 9 10 1.40106 -0.01056 15 Stretch 9 15 1.36772 0.03157 16 Stretch 10 11 1.40118 -0.00530 17 Stretch 10 12 1.45317 -0.00075 18 Stretch 11 22 1.09035 0.00864 19 Stretch 12 13 1.23715 0.00847 20 Stretch 12 14 1.23854 0.00646 21 Stretch 15 23 0.98261 0.00633 22 Stretch 16 17 1.23863 -0.02756 23 Stretch 16 18 1.23812 0.00042 24 Bend 1 2 3 124.96501 0.00514 25 Bend 1 2 4 117.59777 -0.00536 26 Bend 2 4 5 120.26381 0.00103 27 Bend 2 4 11 118.32853 -0.00054 28 Bend 3 2 4 117.43611 0.00022 29 Bend 4 5 6 113.30336 -0.00213 30 Bend 4 5 7 106.88781 -0.00434 31 Bend 4 5 8 116.30120 0.01055 32 Bend 4 11 10 118.95359 -0.00715 33 Bend 4 11 22 121.25343 0.00451 34 Bend 5 4 11 121.34751 -0.00052 35 Bend 5 7 19 109.71321 0.00014 36 Bend 5 7 20 109.56231 0.00032 37 Bend 5 7 21 109.69010 0.00045 38 Bend 5 8 9 121.56761 0.00519 39 Bend 5 8 16 118.48752 -0.00087 40 Bend 6 5 7 97.73331 -0.00050 41 Bend 6 5 8 113.80892 -0.00135 42 Bend 7 5 8 106.54991 -0.00512 43 Bend 8 9 10 118.07615 -0.00309 44 Bend 8 9 15 123.96595 0.00196 45 Bend 8 16 17 117.42235 -0.00981 46 Bend 8 16 18 117.86559 -0.00002 47 Bend 9 8 16 119.87503 -0.00435 48 Bend 9 10 11 122.56852 -0.00410 49 Bend 9 10 12 120.10725 0.00314 50 Bend 9 15 23 111.78063 0.01617 51 Bend 10 9 15 117.91050 0.00116 52 Bend 10 11 22 119.76578 0.00264 53 Bend 10 12 13 117.32547 -0.00387 54 Bend 10 12 14 116.56192 -0.00357 55 Bend 11 10 12 117.24514 0.00103 56 Bend 13 12 14 125.93986 0.00717 57 Bend 17 16 18 124.71188 0.00983 58 Bend 19 7 20 110.04032 0.00003 59 Bend 19 7 21 107.92368 -0.00086 60 Bend 20 7 21 109.88946 -0.00010 61 Torsion 1 2 4 5 -178.74295 0.00096 62 Torsion 1 2 4 11 -1.52541 0.00019 63 Torsion 2 4 5 6 30.73591 -0.00441 64 Torsion 2 4 5 7 -75.75634 -0.00054 65 Torsion 2 4 5 8 165.41995 0.00264 66 Torsion 2 4 11 10 -172.83650 -0.00066 67 Torsion 2 4 11 22 5.26206 -0.00069 68 Torsion 3 2 4 5 0.89280 0.00094 69 Torsion 3 2 4 11 178.11034 0.00017 70 Torsion 4 5 7 19 59.53233 -0.00331 71 Torsion 4 5 7 20 -61.37411 -0.00365 72 Torsion 4 5 7 21 177.92004 -0.00401 73 Torsion 4 5 8 9 11.99896 -0.00314 74 Torsion 4 5 8 16 -164.95700 -0.00245 75 Torsion 4 11 10 9 3.52479 -0.00205 76 Torsion 4 11 10 12 -179.70987 -0.00069 77 Torsion 5 4 11 10 4.34946 -0.00139 78 Torsion 5 4 11 22 -177.55198 -0.00142 79 Torsion 5 8 9 10 -4.84440 0.00238 80 Torsion 5 8 9 15 177.71650 0.00130 81 Torsion 5 8 16 17 -176.45473 -0.00098 82 Torsion 5 8 16 18 3.68892 0.00027 83 Torsion 6 5 4 11 -146.39615 -0.00362 84 Torsion 6 5 7 19 -57.75478 0.00056 85 Torsion 6 5 7 20 -178.66122 0.00022 86 Torsion 6 5 7 21 60.63292 -0.00014 87 Torsion 6 5 8 9 146.45927 0.00364 88 Torsion 6 5 8 16 -30.49669 0.00432 89 Torsion 7 5 4 11 107.11160 0.00025 90 Torsion 7 5 8 9 -107.00850 -0.00035 91 Torsion 7 5 8 16 76.03554 0.00033 92 Torsion 8 5 4 11 -11.71211 0.00343 93 Torsion 8 5 7 19 -175.48789 0.00381 94 Torsion 8 5 7 20 63.60567 0.00348 95 Torsion 8 5 7 21 -57.10018 0.00312 96 Torsion 8 9 10 11 -3.24733 0.00145 97 Torsion 8 9 10 12 -179.92296 0.00013 98 Torsion 8 9 15 23 -2.14138 -0.00041 99 Torsion 9 8 16 17 6.53628 -0.00061 100 Torsion 9 8 16 18 -173.32006 0.00065 101 Torsion 9 10 11 22 -174.60266 -0.00206 102 Torsion 9 10 12 13 -64.03778 -0.00318 103 Torsion 9 10 12 14 120.45198 -0.00013 104 Torsion 10 9 8 16 172.07008 0.00179 105 Torsion 10 9 15 23 -179.58443 -0.00139 106 Torsion 11 10 9 15 174.34926 0.00249 107 Torsion 11 10 12 13 119.11326 -0.00426 108 Torsion 11 10 12 14 -56.39699 -0.00120 109 Torsion 12 10 9 15 -2.32637 0.00117 110 Torsion 12 10 11 22 2.16269 -0.00071 111 Torsion 15 9 8 16 -5.36903 0.00072 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 19.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 5.84822E-07 Largest S eigenvalue : 4.81782E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 5.85D-07 8.58D-07 1.38D-06 1.63D-06 4.37D-06 4.82D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 1848.2 Time prior to 1st pass: 1848.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.2764573746 -2.23D+03 1.37D-03 1.55D-01 1938.9 d= 0,ls=0.0,diis 2 -961.2957947361 -1.93D-02 3.34D-04 1.57D-02 2027.9 d= 0,ls=0.0,diis 3 -961.2939977468 1.80D-03 2.25D-04 3.72D-02 2116.6 d= 0,ls=0.0,diis 4 -961.2972185187 -3.22D-03 5.85D-05 7.60D-04 2206.5 d= 0,ls=0.0,diis 5 -961.2972718193 -5.33D-05 2.52D-05 2.63D-04 2296.7 d= 0,ls=0.0,diis 6 -961.2973000482 -2.82D-05 7.45D-06 2.08D-05 2386.6 d= 0,ls=0.0,diis 7 -961.2973021001 -2.05D-06 3.15D-06 3.65D-06 2475.3 d= 0,ls=0.0,diis 8 -961.2973024285 -3.28D-07 1.36D-06 8.27D-07 2563.0 Total DFT energy = -961.297302428461 One electron energy = -3844.773621112624 Coulomb energy = 1739.299937073401 Exchange-Corr. energy = -121.235219302172 Nuclear repulsion energy = 1265.411600912934 Numeric. integr. density = 125.999987536052 Total iterative time = 714.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.906859D+01 MO Center= 1.2D+00, 2.2D+00, 9.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552724 15 O s 389 0.463075 15 O s 397 0.048715 15 O s 223 0.034264 9 C s 194 -0.027341 8 C s 252 -0.025647 10 C s Vector 2 Occ=2.000000D+00 E=-1.905574D+01 MO Center= 3.6D+00, 5.7D-01, 4.9D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552605 13 O s 331 0.463232 13 O s 343 -0.048155 13 O s 339 0.043230 13 O s 314 0.028514 12 N s Vector 3 Occ=2.000000D+00 E=-1.905522D+01 MO Center= 3.0D+00, -7.8D-01, 2.0D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552604 14 O s 360 0.463242 14 O s 372 -0.047274 14 O s 368 0.042532 14 O s 314 0.027338 12 N s Vector 4 Occ=2.000000D+00 E=-1.903883D+01 MO Center= -1.1D+00, 3.3D+00, 3.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552713 17 O s 447 0.463213 17 O s 459 -0.061383 17 O s 455 0.048019 17 O s 430 0.046400 16 N s Vector 5 Occ=2.000000D+00 E=-1.903435D+01 MO Center= -2.7D+00, 2.1D+00, -3.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552703 18 O s 476 0.463215 18 O s 488 -0.058313 18 O s 484 0.046464 18 O s 430 0.042708 16 N s 431 -0.027496 16 N px Vector 6 Occ=2.000000D+00 E=-1.903248D+01 MO Center= -2.2D+00, -2.7D+00, -9.5D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552703 3 O s 60 0.463219 3 O s 72 -0.060535 3 O s 68 0.046200 3 O s 43 0.043638 2 N s 44 -0.031225 2 N px Vector 7 Occ=2.000000D+00 E=-1.902859D+01 MO Center= -4.5D-01, -3.7D+00, -2.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552702 1 O s 2 0.463241 1 O s 14 -0.059286 1 O s 10 0.045535 1 O s 43 0.045069 2 N s Vector 8 Occ=2.000000D+00 E=-1.444781D+01 MO Center= 2.7D+00, -9.0D-02, 1.1D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559275 12 N s 302 0.457629 12 N s 310 0.048971 12 N s 306 0.025152 12 N s Vector 9 Occ=2.000000D+00 E=-1.442924D+01 MO Center= -1.5D+00, 2.2D+00, -1.5D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559290 16 N s 418 0.457644 16 N s 426 0.054233 16 N s Vector 10 Occ=2.000000D+00 E=-1.442584D+01 MO Center= -1.1D+00, -2.7D+00, -5.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559282 2 N s 31 0.457657 2 N s 39 0.054264 2 N s Vector 11 Occ=2.000000D+00 E=-1.017654D+01 MO Center= 6.3D-01, 1.1D+00, 4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565288 9 C s 215 0.452629 9 C s 223 0.042748 9 C s 219 0.038204 9 C s Vector 12 Occ=2.000000D+00 E=-1.012079D+01 MO Center= 1.4D+00, -9.6D-02, 5.2D-01, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.564945 10 C s 244 0.452153 10 C s 252 0.059975 10 C s 248 0.034941 10 C s 314 -0.026397 12 N s 266 -0.025733 10 C dxx Vector 13 Occ=2.000000D+00 E=-1.012039D+01 MO Center= -6.6D-01, 1.1D+00, -8.4D-02, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565070 8 C s 186 0.452288 8 C s 194 0.055869 8 C s 190 0.032465 8 C s Vector 14 Occ=2.000000D+00 E=-1.011499D+01 MO Center= -4.7D-01, -1.4D+00, -3.4D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.564678 4 C s 89 0.452001 4 C s 97 0.065889 4 C s 43 -0.030485 2 N s 93 0.030530 4 C s Vector 15 Occ=2.000000D+00 E=-1.010698D+01 MO Center= 7.8D-01, -1.3D+00, 1.8D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564525 11 C s 273 0.452076 11 C s 277 0.040596 11 C s 281 0.032847 11 C s 194 0.026385 8 C s Vector 16 Occ=2.000000D+00 E=-1.010084D+01 MO Center= -1.2D+00, -1.6D-01, -6.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565306 5 C s 118 0.452518 5 C s 122 0.037510 5 C s 126 0.034135 5 C s Vector 17 Occ=2.000000D+00 E=-1.006259D+01 MO Center= -1.3D+00, 1.9D-03, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565205 7 C s 157 0.453010 7 C s 165 0.063895 7 C s 161 0.030511 7 C s Vector 18 Occ=2.000000D+00 E=-1.125244D+00 MO Center= 3.0D+00, -9.0D-02, 1.1D+00, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.388853 12 N s 335 0.269043 13 O s 364 0.264763 14 O s 310 0.173827 12 N s 339 0.155246 13 O s 368 0.153916 14 O s 302 -0.139624 12 N s 314 0.139982 12 N s 257 -0.104231 10 C px 301 -0.092524 12 N s Vector 19 Occ=2.000000D+00 E=-1.096879D+00 MO Center= -1.7D+00, 2.4D+00, -2.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.385986 16 N s 480 0.274507 18 O s 451 0.248298 17 O s 484 0.165067 18 O s 426 0.160782 16 N s 455 0.151277 17 O s 418 -0.137449 16 N s 430 0.115180 16 N s 476 -0.094570 18 O s 417 -0.090884 16 N s Vector 20 Occ=2.000000D+00 E=-1.095694D+00 MO Center= -1.2D+00, -2.9D+00, -5.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.391126 2 N s 64 0.267991 3 O s 6 0.257357 1 O s 68 0.158583 3 O s 10 0.155206 1 O s 39 0.154663 2 N s 31 -0.139122 2 N s 43 0.107341 2 N s 30 -0.092086 2 N s 60 -0.092113 3 O s Vector 21 Occ=2.000000D+00 E=-9.947161D-01 MO Center= 9.0D-01, 2.0D+00, 7.6D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.485961 15 O s 397 0.350382 15 O s 223 0.173863 9 C s 389 -0.166310 15 O s 219 0.149758 9 C s 252 -0.118199 10 C s 388 -0.107740 15 O s 225 -0.104110 9 C py 194 -0.084253 8 C s 544 0.080166 23 H s Vector 22 Occ=2.000000D+00 E=-9.469375D-01 MO Center= 3.0D+00, -9.6D-02, 1.2D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 335 0.360134 13 O s 364 -0.360572 14 O s 368 -0.245523 14 O s 339 0.243599 13 O s 309 -0.150282 12 N pz 308 0.131078 12 N py 331 -0.122065 13 O s 360 0.122329 14 O s 305 -0.106135 12 N pz 304 0.092737 12 N py Vector 23 Occ=2.000000D+00 E=-9.204714D-01 MO Center= -1.2D+00, -3.0D+00, -5.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.359615 1 O s 64 -0.351631 3 O s 10 0.272049 1 O s 68 -0.267094 3 O s 36 0.168976 2 N px 2 -0.123357 1 O s 60 0.120537 3 O s 32 0.118094 2 N px 37 -0.096119 2 N py 1 -0.079884 1 O s Vector 24 Occ=2.000000D+00 E=-9.185910D-01 MO Center= -1.6D+00, 2.6D+00, 4.6D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.374934 17 O s 480 -0.333172 18 O s 455 0.290973 17 O s 484 -0.256412 18 O s 423 0.145012 16 N px 447 -0.128578 17 O s 424 0.114788 16 N py 476 0.114266 18 O s 419 0.101292 16 N px 446 -0.083214 17 O s Vector 25 Occ=2.000000D+00 E=-7.907996D-01 MO Center= 1.4D-01, -2.1D-01, 3.2D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.219870 10 C s 93 0.210818 4 C s 277 0.205063 11 C s 190 0.182968 8 C s 122 0.170271 5 C s 219 0.151234 9 C s 393 -0.105202 15 O s 244 -0.081272 10 C s 281 0.081180 11 C s 252 0.079298 10 C s Vector 26 Occ=2.000000D+00 E=-7.292895D-01 MO Center= 2.8D-01, 5.2D-01, 1.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.242924 8 C s 248 -0.241551 10 C s 314 0.156968 12 N s 430 -0.150888 16 N s 122 0.148801 5 C s 277 -0.132211 11 C s 307 0.118067 12 N px 480 -0.112299 18 O s 306 -0.110340 12 N s 422 0.108618 16 N s Vector 27 Occ=2.000000D+00 E=-7.166353D-01 MO Center= -2.7D-01, -6.1D-01, -8.6D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.277362 4 C s 43 -0.162447 2 N s 190 -0.160220 8 C s 219 -0.158532 9 C s 248 -0.130731 10 C s 37 0.128781 2 N py 35 0.121557 2 N s 6 -0.117834 1 O s 64 -0.117475 3 O s 430 0.114677 16 N s Vector 28 Occ=2.000000D+00 E=-6.397190D-01 MO Center= -9.5D-01, -3.3D-02, -1.0D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.284579 7 C s 122 0.241325 5 C s 422 -0.134454 16 N s 430 0.131743 16 N s 277 -0.121073 11 C s 126 0.118757 5 C s 43 0.109405 2 N s 451 0.106047 17 O s 157 -0.103194 7 C s 35 -0.098115 2 N s Vector 29 Occ=2.000000D+00 E=-6.187078D-01 MO Center= 7.0D-01, 7.4D-02, 3.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.222287 12 N s 219 -0.186029 9 C s 422 0.150684 16 N s 310 0.146021 12 N s 364 -0.144898 14 O s 335 -0.141693 13 O s 307 -0.137616 12 N px 249 0.135675 10 C px 368 -0.131219 14 O s 339 -0.130446 13 O s Vector 30 Occ=2.000000D+00 E=-6.002877D-01 MO Center= 2.7D-01, -3.9D-01, 1.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.287901 11 C s 219 -0.257365 9 C s 35 -0.174782 2 N s 250 -0.131229 10 C py 64 0.129066 3 O s 68 0.116917 3 O s 223 -0.112805 9 C s 395 0.105559 15 O py 273 -0.102252 11 C s 393 0.102288 15 O s Vector 31 Occ=2.000000D+00 E=-5.481925D-01 MO Center= -7.4D-01, 1.5D-01, -1.2D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.322187 7 C s 122 -0.202268 5 C s 422 0.113250 16 N s 157 -0.112419 7 C s 165 0.103395 7 C s 306 -0.103772 12 N s 455 -0.092974 17 O s 126 -0.090900 5 C s 219 0.090650 9 C s 277 0.086328 11 C s Vector 32 Occ=2.000000D+00 E=-5.108486D-01 MO Center= -1.3D-01, 1.2D+00, 1.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.198174 16 N s 480 -0.163862 18 O s 220 0.158342 9 C px 484 -0.159127 18 O s 395 -0.149751 15 O py 194 -0.141070 8 C s 190 -0.139504 8 C s 455 -0.127035 17 O s 122 0.114289 5 C s 35 -0.113591 2 N s Vector 33 Occ=2.000000D+00 E=-4.816218D-01 MO Center= 1.3D+00, -4.5D-01, 4.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.228711 12 N s 339 -0.203747 13 O s 335 -0.197034 13 O s 368 -0.189028 14 O s 364 -0.182288 14 O s 248 -0.178993 10 C s 35 -0.160413 2 N s 68 0.145178 3 O s 64 0.136289 3 O s 310 0.127839 12 N s Vector 34 Occ=2.000000D+00 E=-4.542520D-01 MO Center= -1.7D-01, 4.6D-01, 1.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 -0.152927 17 O s 455 -0.152594 17 O s 484 -0.149467 18 O s 422 0.148628 16 N s 395 0.133720 15 O py 480 -0.133416 18 O s 68 -0.128190 3 O s 430 0.120925 16 N s 64 -0.111994 3 O s 169 0.104192 7 C s Vector 35 Occ=2.000000D+00 E=-4.463185D-01 MO Center= 1.4D-01, -1.2D-01, 1.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.163994 1 O s 6 0.155673 1 O s 455 -0.155949 17 O s 451 -0.148718 17 O s 35 -0.122384 2 N s 314 -0.119809 12 N s 430 0.114417 16 N s 488 -0.108121 18 O s 37 0.100029 2 N py 191 0.099871 8 C px Vector 36 Occ=2.000000D+00 E=-4.442722D-01 MO Center= 1.1D+00, 1.1D-01, 5.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 0.168032 12 N py 395 0.159541 15 O py 221 -0.126493 9 C py 169 -0.121097 7 C s 312 0.112131 12 N py 399 0.111887 15 O py 68 0.110727 3 O s 304 0.111155 12 N py 391 0.109400 15 O py 122 -0.103011 5 C s Vector 37 Occ=2.000000D+00 E=-4.220746D-01 MO Center= 3.9D-01, -3.6D-01, 2.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.148288 12 N px 43 -0.129903 2 N s 10 0.121560 1 O s 169 -0.121449 7 C s 257 -0.120602 10 C px 37 0.119036 2 N py 248 0.114634 10 C s 249 -0.114572 10 C px 6 0.113313 1 O s 314 0.111866 12 N s Vector 38 Occ=2.000000D+00 E=-4.174815D-01 MO Center= 1.3D+00, 5.6D-01, 5.9D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 0.185982 13 O s 309 0.177054 12 N pz 425 0.170718 16 N pz 335 0.149327 13 O s 368 -0.146053 14 O s 169 -0.133234 7 C s 337 0.131176 13 O py 305 0.116470 12 N pz 364 -0.114468 14 O s 421 0.112352 16 N pz Vector 39 Occ=2.000000D+00 E=-4.126846D-01 MO Center= 1.9D-01, 7.9D-01, 3.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 425 0.216241 16 N pz 368 0.155692 14 O s 421 0.142153 16 N pz 429 0.141573 16 N pz 309 -0.138680 12 N pz 339 -0.135106 13 O s 364 0.129666 14 O s 454 0.113802 17 O pz 335 -0.107039 13 O s 336 -0.105598 13 O px Vector 40 Occ=2.000000D+00 E=-4.102749D-01 MO Center= -6.6D-01, -1.9D+00, -3.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.278449 2 N pz 34 0.182885 2 N pz 42 0.176845 2 N pz 169 -0.136599 7 C s 9 0.135482 1 O pz 43 -0.124627 2 N s 67 0.123879 3 O pz 126 -0.117394 5 C s 133 -0.105755 5 C pz 13 0.102228 1 O pz Vector 41 Occ=2.000000D+00 E=-4.052465D-01 MO Center= -1.3D+00, -1.3D-02, -3.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 0.181058 18 O s 423 0.178502 16 N px 480 0.150621 18 O s 36 -0.144548 2 N px 481 -0.119731 18 O px 68 -0.118634 3 O s 419 0.117995 16 N px 430 -0.113169 16 N s 192 0.108976 8 C py 124 -0.108163 5 C py Vector 42 Occ=2.000000D+00 E=-3.997439D-01 MO Center= 8.2D-01, -1.3D-01, 3.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 0.187964 12 N py 93 -0.128929 4 C s 304 0.123442 12 N py 455 -0.119744 17 O s 278 0.116058 11 C px 367 0.109818 14 O pz 312 0.109207 12 N py 338 0.108809 13 O pz 535 0.109157 22 H s 424 0.107142 16 N py Vector 43 Occ=2.000000D+00 E=-3.897845D-01 MO Center= -1.3D+00, -8.3D-01, -3.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.189460 1 O s 68 -0.187821 3 O s 36 -0.177436 2 N px 484 -0.156756 18 O s 8 -0.153676 1 O py 65 0.148871 3 O px 6 0.143644 1 O s 64 -0.143358 3 O s 481 0.132091 18 O px 455 0.130880 17 O s Vector 44 Occ=2.000000D+00 E=-3.721577D-01 MO Center= -5.3D-01, 4.8D-01, -6.6D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.154688 15 O px 397 0.139450 15 O s 481 -0.134531 18 O px 484 0.130723 18 O s 10 0.124791 1 O s 393 0.118905 15 O s 398 0.119328 15 O px 124 0.109550 5 C py 390 0.108695 15 O px 190 0.100859 8 C s Vector 45 Occ=2.000000D+00 E=-3.431699D-01 MO Center= -1.6D-01, -3.6D-01, -3.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.149714 10 C py 123 -0.129671 5 C px 278 -0.123359 11 C px 279 -0.120034 11 C py 162 -0.119413 7 C px 246 0.105924 10 C py 94 0.100299 4 C px 65 0.094294 3 O px 147 0.091692 6 H s 119 -0.090863 5 C px Vector 46 Occ=2.000000D+00 E=-3.337210D-01 MO Center= 5.2D-01, 1.0D+00, 3.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.222886 15 O pz 400 0.194711 15 O pz 222 0.164075 9 C pz 392 0.152321 15 O pz 218 0.108270 9 C pz 220 -0.103149 9 C px 250 -0.096460 10 C py 395 -0.089825 15 O py 131 0.087424 5 C px 230 0.086425 9 C pz Vector 47 Occ=2.000000D+00 E=-3.233637D-01 MO Center= 2.3D-02, -1.1D-01, -3.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.155921 11 C py 396 -0.143069 15 O pz 163 0.127747 7 C py 535 -0.125960 22 H s 400 -0.118511 15 O pz 525 0.113593 21 H s 221 0.110399 9 C py 275 0.110408 11 C py 124 0.106578 5 C py 534 -0.104663 22 H s Vector 48 Occ=2.000000D+00 E=-3.120438D-01 MO Center= 6.1D-02, 1.0D+00, -4.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.242750 15 O px 398 0.200507 15 O px 390 0.169064 15 O px 397 0.159928 15 O s 162 -0.132780 7 C px 505 0.129081 19 H s 393 0.116013 15 O s 222 -0.108178 9 C pz 158 -0.095868 7 C px 504 0.094674 19 H s Vector 49 Occ=2.000000D+00 E=-2.792185D-01 MO Center= -5.1D-01, 1.3D-01, -7.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.218706 5 C pz 164 -0.189068 7 C pz 169 -0.180629 7 C s 396 -0.160387 15 O pz 121 0.144050 5 C pz 168 -0.141300 7 C pz 400 -0.141195 15 O pz 133 -0.128043 5 C pz 160 -0.128225 7 C pz 129 0.127100 5 C pz Vector 50 Occ=2.000000D+00 E=-2.748502D-01 MO Center= -1.1D+00, 3.3D-02, -1.6D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.225749 7 C py 525 0.177076 21 H s 159 0.163377 7 C py 505 -0.163467 19 H s 167 0.160859 7 C py 124 -0.138739 5 C py 524 0.127948 21 H s 504 -0.118881 19 H s 128 -0.112456 5 C py 394 0.095976 15 O px Vector 51 Occ=2.000000D+00 E=-2.609562D-01 MO Center= -9.2D-01, 3.0D-02, -1.2D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.191660 5 C px 162 -0.192585 7 C px 515 -0.174758 20 H s 147 -0.154043 6 H s 127 0.148692 5 C px 158 -0.138831 7 C px 119 0.132811 5 C px 166 -0.133431 7 C px 514 -0.125359 20 H s 146 -0.115747 6 H s Vector 52 Occ=2.000000D+00 E=-2.314364D-01 MO Center= 9.6D-01, -3.5D-01, 3.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.174514 11 C pz 251 0.160961 10 C pz 365 -0.132109 14 O px 284 0.128572 11 C pz 255 0.125375 10 C pz 396 -0.123806 15 O pz 169 -0.123130 7 C s 366 -0.121449 14 O py 369 -0.120911 14 O px 276 0.115405 11 C pz Vector 53 Occ=2.000000D+00 E=-2.157804D-01 MO Center= 1.7D+00, 4.3D-01, 7.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.218853 13 O px 365 0.199100 14 O px 340 0.191807 13 O px 369 0.180558 14 O px 332 0.154237 13 O px 361 0.140390 14 O px 452 -0.117542 17 O px 338 0.115568 13 O pz 342 0.111981 13 O pz 430 0.112418 16 N s Vector 54 Occ=2.000000D+00 E=-2.113782D-01 MO Center= 3.1D+00, -7.2D-02, 1.2D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.351787 10 C px 337 -0.244582 13 O py 366 0.227811 14 O py 341 -0.217422 13 O py 370 0.205433 14 O py 314 -0.194857 12 N s 338 -0.195689 13 O pz 342 -0.183683 13 O pz 367 0.173483 14 O pz 333 -0.168435 13 O py Vector 55 Occ=2.000000D+00 E=-2.022635D-01 MO Center= -3.1D-01, 2.0D+00, 3.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.296818 16 N s 452 -0.228974 17 O px 456 -0.220575 17 O px 482 0.178835 18 O py 486 0.169459 18 O py 200 -0.165994 8 C py 448 -0.159706 17 O px 314 -0.152718 12 N s 453 0.143231 17 O py 457 0.132499 17 O py Vector 56 Occ=2.000000D+00 E=-1.982499D-01 MO Center= -1.6D+00, 2.5D+00, 4.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.300010 17 O pz 458 0.282021 17 O pz 483 -0.267035 18 O pz 487 -0.245517 18 O pz 450 0.207055 17 O pz 479 -0.183775 18 O pz 453 -0.098674 17 O py 481 0.095811 18 O px 430 0.092388 16 N s 457 -0.090920 17 O py Vector 57 Occ=2.000000D+00 E=-1.952784D-01 MO Center= -1.1D+00, -2.6D+00, -4.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 -0.258696 3 O py 43 0.243824 2 N s 70 -0.244345 3 O py 8 -0.211974 1 O py 12 -0.186098 1 O py 62 -0.181963 3 O py 7 -0.164740 1 O px 11 -0.162850 1 O px 4 -0.150516 1 O py 103 0.131115 4 C py Vector 58 Occ=2.000000D+00 E=-1.928638D-01 MO Center= -1.5D-01, -2.1D+00, -1.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.257824 3 O pz 71 0.237892 3 O pz 9 -0.223806 1 O pz 13 -0.204920 1 O pz 63 0.177599 3 O pz 5 -0.154175 1 O pz 365 -0.146900 14 O px 369 -0.142323 14 O px 43 -0.136264 2 N s 338 0.128609 13 O pz Vector 59 Occ=2.000000D+00 E=-1.880851D-01 MO Center= 9.4D-01, -9.2D-01, 3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 -0.197268 14 O px 369 -0.191772 14 O px 9 0.185003 1 O pz 338 0.175635 13 O pz 13 0.171344 1 O pz 342 0.156659 13 O pz 361 -0.135922 14 O px 67 -0.131297 3 O pz 5 0.127399 1 O pz 334 0.121945 13 O pz Vector 60 Occ=2.000000D+00 E=-1.781575D-01 MO Center= -1.4D+00, 1.9D+00, 1.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.319609 18 O py 486 0.302913 18 O py 452 0.230588 17 O px 478 0.222387 18 O py 456 0.216920 17 O px 488 -0.163520 18 O s 448 0.160525 17 O px 132 -0.141212 5 C py 431 -0.139373 16 N px 430 0.109707 16 N s Vector 61 Occ=2.000000D+00 E=-1.714002D-01 MO Center= -1.2D+00, -2.8D+00, -5.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.301942 3 O py 70 0.289017 3 O py 7 -0.265447 1 O px 11 -0.241260 1 O px 62 0.209768 3 O py 72 0.187858 3 O s 3 -0.186150 1 O px 44 0.178294 2 N px 14 -0.140890 1 O s 12 -0.122212 1 O py Vector 62 Occ=2.000000D+00 E=-1.580070D-01 MO Center= -1.8D-01, 6.5D-01, 1.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.198596 8 C pz 396 -0.188387 15 O pz 400 -0.183357 15 O pz 197 0.178727 8 C pz 201 0.157833 8 C pz 222 0.138516 9 C pz 96 -0.134491 4 C pz 189 0.131308 8 C pz 392 -0.129113 15 O pz 100 -0.126239 4 C pz Vector 63 Occ=2.000000D+00 E=-9.042410D-02 MO Center= -1.6D-01, -1.5D-01, -1.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 -0.197819 10 C pz 100 0.196685 4 C pz 255 -0.188371 10 C pz 96 0.183347 4 C pz 197 0.159894 8 C pz 193 0.158344 8 C pz 247 -0.129201 10 C pz 92 0.120320 4 C pz 164 0.111373 7 C pz 13 -0.108838 1 O pz Vector 64 Occ=0.000000D+00 E= 1.219035D-02 MO Center= -6.5D-01, -2.2D-01, -8.4D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 0.258690 12 N s 288 -0.217124 11 C pz 42 0.204362 2 N pz 429 -0.205082 16 N pz 507 0.203742 19 H s 226 0.199292 9 C pz 284 -0.191399 11 C pz 38 0.180007 2 N pz 425 -0.179523 16 N pz 527 -0.175001 21 H s Vector 65 Occ=0.000000D+00 E= 2.005968D-02 MO Center= 2.1D+00, -1.5D-01, 8.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 0.293923 22 H s 312 0.282484 12 N py 287 0.272847 11 C py 131 -0.254733 5 C px 199 0.248797 8 C px 308 0.248820 12 N py 313 0.236576 12 N pz 317 0.224539 12 N pz 149 -0.204466 6 H s 341 -0.202532 13 O py Vector 66 Occ=0.000000D+00 E= 6.094287D-02 MO Center= -3.6D-01, -8.8D-03, -2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.649468 7 C s 527 -0.550577 21 H s 507 -0.488955 19 H s 130 -0.387185 5 C s 149 0.382539 6 H s 131 0.368482 5 C px 259 -0.341126 10 C pz 165 0.279682 7 C s 433 -0.273683 16 N pz 429 -0.252074 16 N pz Vector 67 Occ=0.000000D+00 E= 9.129081D-02 MO Center= -4.6D-01, 1.3D-01, -2.4D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.553103 7 C s 133 4.163046 5 C pz 130 -3.289102 5 C s 517 -2.507542 20 H s 199 2.070992 8 C px 430 2.079520 16 N s 102 1.982327 4 C px 43 1.856199 2 N s 172 1.817444 7 C pz 314 1.706723 12 N s Vector 68 Occ=0.000000D+00 E= 1.073780D-01 MO Center= 3.7D-02, 6.9D-01, -5.0D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.376426 7 C s 130 -3.317611 5 C s 133 2.712941 5 C pz 537 2.392504 22 H s 257 2.224629 10 C px 200 1.911345 8 C py 547 1.916141 23 H s 314 -1.761847 12 N s 527 -1.716048 21 H s 149 1.658057 6 H s Vector 69 Occ=0.000000D+00 E= 1.102571D-01 MO Center= 1.2D+00, -3.1D-01, 2.3D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.860798 22 H s 287 4.858662 11 C py 229 3.424815 9 C py 286 -2.686932 11 C px 547 -2.527856 23 H s 103 -2.164611 4 C py 430 1.876903 16 N s 132 1.796550 5 C py 258 -1.691219 10 C py 131 -1.645508 5 C px Vector 70 Occ=0.000000D+00 E= 1.160897D-01 MO Center= -2.2D+00, -1.8D-01, -1.0D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.486657 6 H s 169 5.157466 7 C s 131 4.121996 5 C px 130 -3.362966 5 C s 517 -2.761226 20 H s 198 -1.625832 8 C s 256 -1.482803 10 C s 101 -1.401369 4 C s 285 -1.381321 11 C s 148 1.370075 6 H s Vector 71 Occ=0.000000D+00 E= 1.276705D-01 MO Center= -4.5D-01, -5.3D-01, -1.7D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.330469 4 C pz 430 1.283421 16 N s 43 1.242398 2 N s 286 1.246932 11 C px 527 1.197198 21 H s 537 -1.142921 22 H s 199 0.974231 8 C px 130 -0.811415 5 C s 287 -0.786705 11 C py 103 0.755293 4 C py Vector 72 Occ=0.000000D+00 E= 1.327375D-01 MO Center= -1.5D-01, 8.2D-02, -1.0D+00, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 5.100877 5 C px 517 4.634352 20 H s 527 -4.135478 21 H s 43 -3.948666 2 N s 537 -3.546171 22 H s 149 3.467217 6 H s 430 -3.144320 16 N s 170 -2.756940 7 C px 103 -2.732808 4 C py 286 2.543269 11 C px Vector 73 Occ=0.000000D+00 E= 1.351138D-01 MO Center= -1.6D+00, 1.2D-01, -2.6D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 5.251052 19 H s 527 -3.361957 21 H s 171 2.024661 7 C py 200 -1.926739 8 C py 547 1.697899 23 H s 517 -1.423814 20 H s 149 -1.364613 6 H s 131 -1.246391 5 C px 430 1.068064 16 N s 169 -0.913946 7 C s Vector 74 Occ=0.000000D+00 E= 1.508042D-01 MO Center= 1.2D+00, -1.3D-01, 3.7D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 12.245762 10 C px 314 -7.515462 12 N s 102 6.193032 4 C px 199 6.168650 8 C px 43 4.840635 2 N s 103 4.691787 4 C py 430 4.314350 16 N s 259 4.100865 10 C pz 228 -3.769373 9 C px 286 -3.745259 11 C px Vector 75 Occ=0.000000D+00 E= 1.567252D-01 MO Center= -7.7D-01, 4.6D-01, -4.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.395551 16 N s 43 4.822462 2 N s 149 3.875585 6 H s 130 -3.623990 5 C s 517 3.557304 20 H s 256 -2.349817 10 C s 101 -2.225216 4 C s 199 2.200738 8 C px 227 -2.206433 9 C s 547 2.170635 23 H s Vector 76 Occ=0.000000D+00 E= 1.638042D-01 MO Center= -4.9D-01, -7.2D-02, -2.0D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.786763 7 C s 133 11.091524 5 C pz 130 -9.789521 5 C s 199 8.165895 8 C px 430 8.133933 16 N s 172 7.746002 7 C pz 102 7.409636 4 C px 43 6.606559 2 N s 131 -5.623934 5 C px 198 -4.894170 8 C s Vector 77 Occ=0.000000D+00 E= 1.699411D-01 MO Center= -6.5D-02, 7.3D-02, -5.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.475249 7 C s 132 -4.564760 5 C py 130 -3.327667 5 C s 171 2.713167 7 C py 133 2.415887 5 C pz 430 2.225311 16 N s 432 -2.087461 16 N py 198 -2.059214 8 C s 527 -2.062540 21 H s 199 2.025424 8 C px Vector 78 Occ=0.000000D+00 E= 1.736463D-01 MO Center= -8.2D-01, 1.5D-01, -2.3D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.433805 8 C py 103 6.507071 4 C py 430 -5.759739 16 N s 43 5.456083 2 N s 527 -4.366252 21 H s 132 -4.249262 5 C py 507 4.074077 19 H s 171 3.055557 7 C py 199 -2.744057 8 C px 537 2.583724 22 H s Vector 79 Occ=0.000000D+00 E= 1.830318D-01 MO Center= 8.9D-02, -3.3D-01, -6.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.075661 7 C s 130 -5.553697 5 C s 133 5.267522 5 C pz 102 3.635165 4 C px 430 3.542211 16 N s 132 3.480951 5 C py 199 3.399099 8 C px 198 -3.028595 8 C s 171 -2.835889 7 C py 101 -2.804202 4 C s Vector 80 Occ=0.000000D+00 E= 1.844623D-01 MO Center= 4.3D-01, 2.4D-01, -3.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 6.275566 7 C s 229 -3.711967 9 C py 537 -3.419995 22 H s 257 2.778728 10 C px 149 -2.429695 6 H s 43 -2.331030 2 N s 133 2.274552 5 C pz 401 2.171972 15 O s 256 2.145896 10 C s 103 -2.063141 4 C py Vector 81 Occ=0.000000D+00 E= 1.958616D-01 MO Center= 9.1D-01, -3.3D-02, 3.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.009726 7 C s 133 5.208561 5 C pz 199 4.579313 8 C px 102 4.483288 4 C px 287 -4.476496 11 C py 43 4.418153 2 N s 343 3.906076 13 O s 430 3.591031 16 N s 103 3.431764 4 C py 130 -3.429313 5 C s Vector 82 Occ=0.000000D+00 E= 2.012520D-01 MO Center= 1.6D-01, 2.9D-01, 4.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.596444 2 N s 314 6.554476 12 N s 230 4.262958 9 C pz 257 -4.248030 10 C px 132 3.909825 5 C py 229 3.706770 9 C py 228 3.552926 9 C px 201 -3.493238 8 C pz 547 -2.909500 23 H s 14 -2.384833 1 O s Vector 83 Occ=0.000000D+00 E= 2.048173D-01 MO Center= 2.8D-01, -5.7D-01, 2.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 6.952405 7 C s 257 -5.511675 10 C px 286 5.479943 11 C px 537 -4.990581 22 H s 287 -4.373635 11 C py 259 -3.480523 10 C pz 132 -3.159500 5 C py 43 3.042327 2 N s 314 2.914702 12 N s 430 -2.856769 16 N s Vector 84 Occ=0.000000D+00 E= 2.094267D-01 MO Center= -1.2D-01, -4.4D-01, -4.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.523963 7 C s 314 11.025365 12 N s 257 -10.162221 10 C px 228 4.695034 9 C px 133 4.613106 5 C pz 286 4.342047 11 C px 130 -3.737451 5 C s 372 -3.462746 14 O s 517 -3.353963 20 H s 170 2.321148 7 C px Vector 85 Occ=0.000000D+00 E= 2.144209D-01 MO Center= 3.6D-01, -4.6D-01, 3.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 4.798464 8 C px 169 4.586785 7 C s 228 -3.854218 9 C px 257 2.844845 10 C px 287 2.723321 11 C py 130 -2.643256 5 C s 372 -2.518720 14 O s 430 2.430567 16 N s 343 2.327640 13 O s 317 2.215367 12 N pz Vector 86 Occ=0.000000D+00 E= 2.174679D-01 MO Center= -2.5D-01, -9.2D-01, -9.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.656792 7 C s 286 -6.691841 11 C px 287 6.424993 11 C py 537 6.379192 22 H s 131 -5.601141 5 C px 133 5.190327 5 C pz 102 3.873553 4 C px 103 -3.804630 4 C py 527 -3.441281 21 H s 130 -3.396303 5 C s Vector 87 Occ=0.000000D+00 E= 2.246873D-01 MO Center= -5.9D-02, 3.8D-01, -1.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.094554 7 C s 430 -5.591950 16 N s 130 -4.799924 5 C s 172 4.188140 7 C pz 459 3.888137 17 O s 133 3.595879 5 C pz 257 3.583913 10 C px 372 3.569818 14 O s 537 3.582844 22 H s 507 3.442444 19 H s Vector 88 Occ=0.000000D+00 E= 2.279060D-01 MO Center= -1.6D+00, 8.9D-02, -7.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.409617 7 C s 130 -9.733791 5 C s 131 9.712234 5 C px 149 7.836986 6 H s 133 4.871542 5 C pz 172 4.184289 7 C pz 198 -4.167072 8 C s 201 3.842420 8 C pz 101 -3.736359 4 C s 102 3.671541 4 C px Vector 89 Occ=0.000000D+00 E= 2.376911D-01 MO Center= 2.5D-01, -9.9D-02, 3.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 259 7.262172 10 C pz 229 -6.538757 9 C py 43 6.256912 2 N s 103 5.956652 4 C py 314 -5.664078 12 N s 102 5.430832 4 C px 287 -5.030736 11 C py 257 4.818522 10 C px 372 4.222735 14 O s 200 3.976846 8 C py Vector 90 Occ=0.000000D+00 E= 2.407528D-01 MO Center= 6.1D-01, -1.4D-01, 6.0D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.166487 7 C s 201 -6.670638 8 C pz 230 5.493839 9 C pz 343 -5.341639 13 O s 200 4.431278 8 C py 372 4.098522 14 O s 133 3.641264 5 C pz 130 -3.588282 5 C s 314 3.218024 12 N s 257 -3.170074 10 C px Vector 91 Occ=0.000000D+00 E= 2.455656D-01 MO Center= 6.6D-01, 3.5D-01, 2.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.919499 12 N s 43 7.494425 2 N s 287 -7.183013 11 C py 229 -6.911817 9 C py 103 4.630445 4 C py 258 4.622850 10 C py 343 -3.787933 13 O s 537 -3.729972 22 H s 104 -3.702102 4 C pz 288 3.549132 11 C pz Vector 92 Occ=0.000000D+00 E= 2.474679D-01 MO Center= -8.8D-01, 3.2D-01, -1.9D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 9.231100 5 C px 517 8.654743 20 H s 170 -7.677120 7 C px 43 -7.181919 2 N s 430 -7.180410 16 N s 507 -6.649207 19 H s 169 5.854630 7 C s 200 5.516674 8 C py 133 4.765601 5 C pz 103 -3.827700 4 C py Vector 93 Occ=0.000000D+00 E= 2.517349D-01 MO Center= -2.1D-01, -6.0D-01, -1.7D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.682616 7 C s 430 -8.207425 16 N s 133 7.106249 5 C pz 200 6.774061 8 C py 259 -6.205824 10 C pz 14 -5.902379 1 O s 372 -5.817241 14 O s 72 5.453770 3 O s 229 -5.240274 9 C py 317 5.112324 12 N pz Vector 94 Occ=0.000000D+00 E= 2.530962D-01 MO Center= -6.1D-01, 8.1D-01, -9.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.497319 7 C s 199 8.226787 8 C px 130 -7.072213 5 C s 527 6.953521 21 H s 170 5.558239 7 C px 517 -5.377827 20 H s 102 5.256090 4 C px 430 4.471567 16 N s 198 -4.144197 8 C s 131 -3.927986 5 C px Vector 95 Occ=0.000000D+00 E= 2.582281D-01 MO Center= -1.0D-01, 1.0D-01, -9.0D-04, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 8.799889 5 C pz 257 6.052857 10 C px 230 5.984374 9 C pz 43 -5.649634 2 N s 104 -5.675054 4 C pz 259 -5.467344 10 C pz 169 5.393062 7 C s 131 4.983934 5 C px 314 -4.882754 12 N s 288 4.777842 11 C pz Vector 96 Occ=0.000000D+00 E= 2.593451D-01 MO Center= 3.3D-01, 3.4D-01, -5.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.740906 12 N s 257 -12.274808 10 C px 228 9.354752 9 C px 459 -7.418219 17 O s 430 7.027518 16 N s 431 5.500884 16 N px 507 5.316851 19 H s 43 -5.005658 2 N s 199 -4.797669 8 C px 432 4.767537 16 N py Vector 97 Occ=0.000000D+00 E= 2.608320D-01 MO Center= -8.4D-02, -1.7D-01, -5.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 -7.332309 8 C py 199 7.016461 8 C px 430 6.166869 16 N s 103 -5.599976 4 C py 228 -5.092361 9 C px 43 -4.970287 2 N s 258 -4.784717 10 C py 229 4.426507 9 C py 537 -4.031441 22 H s 72 4.001008 3 O s Vector 98 Occ=0.000000D+00 E= 2.691764D-01 MO Center= -4.1D-01, -4.2D-01, -3.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.105000 7 C s 133 13.196964 5 C pz 130 -11.002982 5 C s 257 -9.265269 10 C px 228 8.937162 9 C px 172 8.789920 7 C pz 286 8.464829 11 C px 131 6.619009 5 C px 198 -5.841254 8 C s 103 -5.774403 4 C py Vector 99 Occ=0.000000D+00 E= 2.831566D-01 MO Center= -7.3D-01, 1.4D-01, -1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 20.168527 16 N s 169 13.533443 7 C s 200 -13.039770 8 C py 103 -11.962116 4 C py 199 11.553058 8 C px 43 -10.629320 2 N s 133 6.408555 5 C pz 130 -5.736706 5 C s 459 -5.412760 17 O s 132 4.851177 5 C py Vector 100 Occ=0.000000D+00 E= 2.842818D-01 MO Center= -5.1D-01, -7.2D-02, 6.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.276814 16 N s 43 12.965626 2 N s 133 7.723711 5 C pz 200 -7.351886 8 C py 459 -7.128717 17 O s 169 6.432056 7 C s 256 -6.176042 10 C s 130 -5.805857 5 C s 14 -5.653933 1 O s 199 4.776972 8 C px Vector 101 Occ=0.000000D+00 E= 2.871161D-01 MO Center= 6.8D-01, -2.7D-01, 1.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 22.437256 10 C px 169 21.217216 7 C s 314 -16.421906 12 N s 102 15.180946 4 C px 43 13.983574 2 N s 199 11.473299 8 C px 286 -10.050205 11 C px 131 -8.376401 5 C px 228 -8.307865 9 C px 430 7.939027 16 N s Vector 102 Occ=0.000000D+00 E= 2.900882D-01 MO Center= -8.0D-01, 1.4D-02, -5.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.584843 7 C s 132 -7.912221 5 C py 14 -7.286147 1 O s 133 7.218436 5 C pz 44 7.086554 2 N px 72 5.948441 3 O s 172 5.215408 7 C pz 45 -4.908669 2 N py 430 4.510974 16 N s 459 -4.247281 17 O s Vector 103 Occ=0.000000D+00 E= 2.942252D-01 MO Center= -4.6D-01, -1.2D-01, -4.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 27.025961 7 C s 130 -15.281146 5 C s 133 15.239433 5 C pz 43 13.241038 2 N s 102 11.421723 4 C px 199 9.985867 8 C px 314 8.902804 12 N s 430 8.193034 16 N s 198 -7.804381 8 C s 101 -7.158705 4 C s Vector 104 Occ=0.000000D+00 E= 2.959407D-01 MO Center= -5.3D-01, -2.6D-01, -7.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.606965 2 N s 169 12.467567 7 C s 103 11.598801 4 C py 14 -6.148397 1 O s 102 5.520869 4 C px 132 -5.457160 5 C py 130 -5.089831 5 C s 287 -4.456280 11 C py 172 4.395787 7 C pz 104 4.347385 4 C pz Vector 105 Occ=0.000000D+00 E= 2.992683D-01 MO Center= -1.7D-01, -1.4D-01, -6.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 13.299815 5 C pz 314 10.605775 12 N s 169 9.034897 7 C s 257 -9.010311 10 C px 104 -8.752706 4 C pz 259 -8.575198 10 C pz 201 -8.191840 8 C pz 103 -6.730869 4 C py 430 -6.414761 16 N s 230 6.367259 9 C pz Vector 106 Occ=0.000000D+00 E= 3.024837D-01 MO Center= -6.3D-01, -8.3D-01, -4.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -8.008276 16 N s 132 7.945998 5 C py 44 -6.814847 2 N px 488 5.681706 18 O s 103 -5.544382 4 C py 14 5.409259 1 O s 43 -5.315771 2 N s 229 -4.930862 9 C py 72 -4.840800 3 O s 431 4.747371 16 N px Vector 107 Occ=0.000000D+00 E= 3.105159D-01 MO Center= 6.4D-01, -3.4D-01, 4.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -17.501590 12 N s 257 16.378072 10 C px 430 11.804568 16 N s 199 10.637044 8 C px 169 9.304918 7 C s 43 8.362311 2 N s 133 7.651690 5 C pz 200 -7.133192 8 C py 103 6.514865 4 C py 229 6.462565 9 C py Vector 108 Occ=0.000000D+00 E= 3.161572D-01 MO Center= 6.2D-01, -2.3D-01, 7.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.681788 10 C px 430 -7.180669 16 N s 43 6.864877 2 N s 286 -6.283271 11 C px 314 -5.510240 12 N s 102 3.855915 4 C px 103 3.772823 4 C py 537 3.663595 22 H s 488 3.620061 18 O s 72 -3.584028 3 O s Vector 109 Occ=0.000000D+00 E= 3.244340D-01 MO Center= -1.6D-01, 9.2D-01, 1.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.802557 16 N s 200 -10.693189 8 C py 459 -9.482477 17 O s 43 8.713649 2 N s 132 7.564011 5 C py 102 7.079592 4 C px 131 -6.722791 5 C px 431 6.001136 16 N px 229 5.684085 9 C py 199 4.919391 8 C px Vector 110 Occ=0.000000D+00 E= 3.317570D-01 MO Center= -3.2D-01, -7.1D-02, -7.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 18.905291 2 N s 103 10.259257 4 C py 169 7.330250 7 C s 200 6.960218 8 C py 314 6.951858 12 N s 102 6.122633 4 C px 130 -5.255764 5 C s 72 -5.108406 3 O s 430 -4.958559 16 N s 227 -4.119945 9 C s Vector 111 Occ=0.000000D+00 E= 3.360620D-01 MO Center= -3.8D-01, 3.9D-01, -2.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.824522 7 C s 430 18.712585 16 N s 133 12.831927 5 C pz 199 11.805587 8 C px 130 -11.252443 5 C s 200 -8.728838 8 C py 43 7.343387 2 N s 102 7.319502 4 C px 172 6.382304 7 C pz 256 -6.200332 10 C s Vector 112 Occ=0.000000D+00 E= 3.425531D-01 MO Center= -3.1D-01, 8.2D-02, -5.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.115219 16 N s 169 8.322634 7 C s 132 -8.152332 5 C py 199 7.434100 8 C px 133 7.379362 5 C pz 314 -6.932708 12 N s 104 -4.368251 4 C pz 130 -4.311944 5 C s 259 4.235470 10 C pz 372 3.747246 14 O s Vector 113 Occ=0.000000D+00 E= 3.453006D-01 MO Center= -5.3D-01, 2.3D-01, -4.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.513929 2 N s 430 -5.677577 16 N s 257 -4.792039 10 C px 103 3.768620 4 C py 200 3.361512 8 C py 194 3.228493 8 C s 130 -2.484840 5 C s 286 2.424499 11 C px 170 2.334313 7 C px 169 2.251074 7 C s Vector 114 Occ=0.000000D+00 E= 3.533702D-01 MO Center= 3.4D-01, -3.5D-01, 2.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.778630 2 N s 316 5.323639 12 N py 103 4.394388 4 C py 104 4.250475 4 C pz 372 3.538744 14 O s 286 3.116981 11 C px 228 -2.992121 9 C px 430 -2.855488 16 N s 14 -2.826450 1 O s 314 -2.825749 12 N s Vector 115 Occ=0.000000D+00 E= 3.589771D-01 MO Center= -1.1D-01, -4.3D-01, 3.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.374175 2 N s 314 -7.222345 12 N s 133 5.428870 5 C pz 169 5.438436 7 C s 431 4.385970 16 N px 131 4.322964 5 C px 228 3.873935 9 C px 459 -3.799235 17 O s 132 3.642906 5 C py 488 3.611159 18 O s Vector 116 Occ=0.000000D+00 E= 3.603736D-01 MO Center= 3.0D-01, 2.4D-01, 1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.234495 7 C s 102 9.136384 4 C px 286 -7.991023 11 C px 257 6.259543 10 C px 130 -6.080603 5 C s 316 -5.721839 12 N py 430 5.657266 16 N s 133 5.305248 5 C pz 199 5.233153 8 C px 488 -4.437719 18 O s Vector 117 Occ=0.000000D+00 E= 3.647806D-01 MO Center= 1.4D-01, -2.5D-02, 2.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 13.761970 10 C px 228 -9.392677 9 C px 199 7.852283 8 C px 200 -7.127899 8 C py 287 -6.980801 11 C py 259 5.200586 10 C pz 44 -4.804766 2 N px 201 4.565679 8 C pz 286 -4.324911 11 C px 72 -3.846053 3 O s Vector 118 Occ=0.000000D+00 E= 3.670845D-01 MO Center= -2.1D-01, 8.2D-02, 2.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.563244 16 N s 132 -12.091211 5 C py 199 8.074146 8 C px 201 7.924392 8 C pz 488 -7.684612 18 O s 44 7.059413 2 N px 431 -6.061475 16 N px 228 -5.433764 9 C px 133 -5.320989 5 C pz 257 5.336458 10 C px Vector 119 Occ=0.000000D+00 E= 3.722715D-01 MO Center= -4.4D-01, -9.5D-02, -4.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.363752 7 C s 43 -9.581755 2 N s 287 8.051835 11 C py 103 -7.750731 4 C py 133 6.749879 5 C pz 104 -6.499523 4 C pz 258 -6.461697 10 C py 229 5.689259 9 C py 149 -4.550228 6 H s 131 -4.172523 5 C px Vector 120 Occ=0.000000D+00 E= 3.833414D-01 MO Center= -1.0D-01, -4.0D-01, 2.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.972829 2 N s 169 9.235813 7 C s 102 8.847766 4 C px 257 7.478500 10 C px 430 -6.884180 16 N s 314 -6.621997 12 N s 287 -6.501052 11 C py 229 -6.333798 9 C py 258 6.262456 10 C py 103 5.685019 4 C py Vector 121 Occ=0.000000D+00 E= 3.848097D-01 MO Center= 2.2D-01, 7.9D-02, -3.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.357505 7 C s 286 -8.786468 11 C px 257 8.618091 10 C px 102 6.282456 4 C px 130 -6.191803 5 C s 104 5.339935 4 C pz 228 -4.748172 9 C px 537 4.632209 22 H s 223 4.441650 9 C s 288 -4.329903 11 C pz Vector 122 Occ=0.000000D+00 E= 3.885785D-01 MO Center= 3.4D-01, -4.2D-01, 3.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 6.508756 5 C px 317 -5.486883 12 N pz 169 -5.244180 7 C s 286 -4.781179 11 C px 104 -4.564318 4 C pz 229 3.992163 9 C py 149 3.486459 6 H s 44 -3.348681 2 N px 314 3.278429 12 N s 343 -3.274692 13 O s Vector 123 Occ=0.000000D+00 E= 3.918450D-01 MO Center= 1.4D-01, -9.0D-02, 1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.059259 7 C s 314 12.429725 12 N s 43 11.710859 2 N s 102 10.497360 4 C px 130 -9.557995 5 C s 44 -8.538591 2 N px 430 8.207247 16 N s 132 8.075305 5 C py 133 7.945321 5 C pz 131 -7.735949 5 C px Vector 124 Occ=0.000000D+00 E= 4.002010D-01 MO Center= 2.2D-01, -7.2D-01, 7.7D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -11.389607 7 C s 132 11.119593 5 C py 314 -8.272920 12 N s 200 -5.420582 8 C py 44 -5.154739 2 N px 257 5.124131 10 C px 431 4.994339 16 N px 131 -4.819831 5 C px 133 -4.789174 5 C pz 286 -4.660058 11 C px Vector 125 Occ=0.000000D+00 E= 4.015949D-01 MO Center= 7.7D-02, 1.1D+00, 4.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.135269 7 C s 229 -9.277187 9 C py 133 7.369089 5 C pz 230 6.608084 9 C pz 201 -6.435532 8 C pz 257 -5.994268 10 C px 228 4.951547 9 C px 314 -4.660794 12 N s 286 4.485841 11 C px 130 -4.388081 5 C s Vector 126 Occ=0.000000D+00 E= 4.069703D-01 MO Center= -1.2D-01, 1.6D-01, 1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.103450 7 C s 430 -7.004814 16 N s 286 6.184142 11 C px 317 -5.077422 12 N pz 131 4.806619 5 C px 133 4.733852 5 C pz 102 -4.338348 4 C px 44 4.310156 2 N px 257 -4.179296 10 C px 343 -4.191537 13 O s Vector 127 Occ=0.000000D+00 E= 4.104432D-01 MO Center= -4.0D-01, 6.3D-01, 7.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.153503 2 N s 314 7.664537 12 N s 199 6.257999 8 C px 229 6.263656 9 C py 104 5.813117 4 C pz 169 5.456411 7 C s 431 -5.180477 16 N px 316 5.033514 12 N py 200 -4.880854 8 C py 257 -4.893981 10 C px Vector 128 Occ=0.000000D+00 E= 4.139848D-01 MO Center= -4.7D-01, 3.5D-01, -1.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 6.479015 11 C px 169 5.402939 7 C s 488 5.412056 18 O s 102 -5.164873 4 C px 546 4.858837 23 H s 201 4.483963 8 C pz 431 4.405779 16 N px 132 -4.200115 5 C py 459 -4.194567 17 O s 43 -4.002927 2 N s Vector 129 Occ=0.000000D+00 E= 4.182086D-01 MO Center= 8.4D-01, -1.4D-01, 2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.657620 7 C s 72 4.582713 3 O s 46 4.436445 2 N pz 14 -4.322351 1 O s 316 4.191545 12 N py 44 4.046422 2 N px 200 -3.829998 8 C py 131 3.611510 5 C px 287 -3.293914 11 C py 286 3.200280 11 C px Vector 130 Occ=0.000000D+00 E= 4.229105D-01 MO Center= 2.9D-01, 3.6D-01, 2.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 9.497620 11 C px 102 -8.294079 4 C px 132 8.305529 5 C py 257 -8.050915 10 C px 103 -7.840478 4 C py 259 -7.515733 10 C pz 317 5.848167 12 N pz 287 4.478745 11 C py 230 4.322806 9 C pz 200 -4.174595 8 C py Vector 131 Occ=0.000000D+00 E= 4.273255D-01 MO Center= 2.2D-01, 2.6D-01, -1.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.753063 7 C s 130 -9.211088 5 C s 228 8.720171 9 C px 201 8.656598 8 C pz 257 -7.178121 10 C px 230 -5.839990 9 C pz 103 -5.516487 4 C py 287 5.331736 11 C py 430 5.105416 16 N s 314 -4.958035 12 N s Vector 132 Occ=0.000000D+00 E= 4.280219D-01 MO Center= -6.8D-01, 5.2D-01, 6.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.503071 7 C s 130 -14.625017 5 C s 430 13.282283 16 N s 132 -9.446874 5 C py 199 8.896285 8 C px 133 8.544590 5 C pz 198 -7.756541 8 C s 131 6.613395 5 C px 432 -6.320744 16 N py 101 -6.052652 4 C s Vector 133 Occ=0.000000D+00 E= 4.308187D-01 MO Center= -1.2D-01, 6.6D-01, -2.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.177329 7 C s 230 6.854491 9 C pz 314 6.032414 12 N s 433 5.131220 16 N pz 201 -5.032944 8 C pz 259 -4.935513 10 C pz 228 4.797375 9 C px 133 4.381241 5 C pz 258 4.275888 10 C py 130 -4.050886 5 C s Vector 134 Occ=0.000000D+00 E= 4.362696D-01 MO Center= 3.5D-01, 1.1D-01, -8.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 18.056977 10 C px 199 17.160403 8 C px 102 14.761053 4 C px 228 -14.296145 9 C px 286 -12.236373 11 C px 131 -10.238253 5 C px 133 9.074105 5 C pz 314 -9.025046 12 N s 43 7.817652 2 N s 169 7.431743 7 C s Vector 135 Occ=0.000000D+00 E= 4.422175D-01 MO Center= 6.8D-01, -4.0D-01, 3.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 15.585204 10 C px 315 -8.847316 12 N px 169 8.764417 7 C s 200 -6.903610 8 C py 201 6.574434 8 C pz 131 5.276773 5 C px 228 -5.278845 9 C px 259 5.271280 10 C pz 230 -5.024684 9 C pz 287 -4.717278 11 C py Vector 136 Occ=0.000000D+00 E= 4.432824D-01 MO Center= 7.2D-01, -1.3D-03, 2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 -13.717546 11 C px 257 13.169900 10 C px 102 8.734707 4 C px 103 8.386425 4 C py 44 -7.952516 2 N px 315 -6.847646 12 N px 259 5.380866 10 C pz 288 -5.037487 11 C pz 401 -4.754420 15 O s 104 4.561149 4 C pz Vector 137 Occ=0.000000D+00 E= 4.494168D-01 MO Center= -3.5D-01, 2.3D-01, 8.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.232309 7 C s 257 -13.019732 10 C px 228 11.010600 9 C px 201 -9.732907 8 C pz 199 -9.064286 8 C px 133 8.634916 5 C pz 200 8.164667 8 C py 131 7.352617 5 C px 130 -7.199380 5 C s 433 6.451048 16 N pz Vector 138 Occ=0.000000D+00 E= 4.518485D-01 MO Center= -1.8D-01, -2.6D-01, -1.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.728683 7 C s 133 7.261662 5 C pz 229 6.546627 9 C py 45 -5.634408 2 N py 287 5.488545 11 C py 200 -5.422829 8 C py 14 -4.980065 1 O s 199 5.001349 8 C px 546 4.801760 23 H s 130 -4.550996 5 C s Vector 139 Occ=0.000000D+00 E= 4.574512D-01 MO Center= 9.2D-01, -1.0D-01, 3.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 12.586221 8 C py 259 -10.245107 10 C pz 257 -9.450335 10 C px 343 8.133419 13 O s 199 -8.019315 8 C px 228 7.249942 9 C px 430 -6.972346 16 N s 546 6.898239 23 H s 432 -6.837261 16 N py 316 -6.634952 12 N py Vector 140 Occ=0.000000D+00 E= 4.612882D-01 MO Center= 2.6D-01, -7.4D-01, 4.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.231246 7 C s 287 9.980047 11 C py 104 -8.791960 4 C pz 258 -7.730385 10 C py 133 7.420196 5 C pz 103 -6.970713 4 C py 46 5.246866 2 N pz 130 -5.058489 5 C s 288 4.647524 11 C pz 131 4.443034 5 C px Vector 141 Occ=0.000000D+00 E= 4.648802D-01 MO Center= -2.3D-01, -4.4D-01, -5.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 13.845354 5 C py 45 7.902352 2 N py 103 -7.902179 4 C py 200 -7.625501 8 C py 314 7.284228 12 N s 401 6.988268 15 O s 432 7.022298 16 N py 228 5.764520 9 C px 546 -5.738821 23 H s 97 -5.381220 4 C s Vector 142 Occ=0.000000D+00 E= 4.693403D-01 MO Center= 8.9D-01, -4.8D-02, 4.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 9.395839 14 O s 103 -7.199411 4 C py 104 -6.930095 4 C pz 316 5.786551 12 N py 317 -5.759764 12 N pz 45 5.707542 2 N py 133 5.221978 5 C pz 199 5.071608 8 C px 258 -4.867739 10 C py 97 -4.788552 4 C s Vector 143 Occ=0.000000D+00 E= 4.718915D-01 MO Center= -1.0D-01, 1.3D-01, -2.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 10.832163 5 C pz 169 9.794606 7 C s 130 -8.721524 5 C s 257 -8.412181 10 C px 228 7.507947 9 C px 431 7.120392 16 N px 131 7.080566 5 C px 314 7.058888 12 N s 401 -6.954778 15 O s 286 6.728373 11 C px Vector 144 Occ=0.000000D+00 E= 4.769449D-01 MO Center= 1.4D-01, -3.8D-01, 7.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 9.808054 5 C py 200 -8.979798 8 C py 44 -8.171575 2 N px 199 7.327355 8 C px 287 -7.299802 11 C py 432 6.671683 16 N py 228 -6.443596 9 C px 102 6.330838 4 C px 257 6.274885 10 C px 286 -5.631336 11 C px Vector 145 Occ=0.000000D+00 E= 4.863711D-01 MO Center= -6.2D-01, 3.7D-01, -4.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 19.605978 16 N s 199 9.598869 8 C px 169 8.481987 7 C s 257 8.413089 10 C px 132 -8.204882 5 C py 401 8.065330 15 O s 546 -7.044421 23 H s 130 -6.717251 5 C s 103 6.381903 4 C py 432 6.326826 16 N py Vector 146 Occ=0.000000D+00 E= 4.952130D-01 MO Center= 3.2D-01, -2.2D-01, 1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 15.936634 12 N s 169 15.619569 7 C s 43 11.778458 2 N s 372 -9.300362 14 O s 430 9.213428 16 N s 130 -9.036078 5 C s 133 8.843022 5 C pz 257 -8.024454 10 C px 459 -6.456215 17 O s 343 -5.652818 13 O s Vector 147 Occ=0.000000D+00 E= 5.003500D-01 MO Center= 4.1D-01, -1.5D-01, 1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.326998 12 N s 229 -9.772730 9 C py 200 9.067398 8 C py 287 -8.163070 11 C py 132 -7.767315 5 C py 343 -7.314283 13 O s 169 7.269030 7 C s 258 6.995678 10 C py 372 -6.806733 14 O s 133 6.517355 5 C pz Vector 148 Occ=0.000000D+00 E= 5.104841D-01 MO Center= -1.2D-02, 4.2D-01, 1.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.508270 2 N s 132 9.347531 5 C py 200 -8.904344 8 C py 257 -8.461633 10 C px 229 8.258543 9 C py 430 7.258183 16 N s 126 6.127336 5 C s 72 -5.931140 3 O s 401 -5.740665 15 O s 258 -5.046404 10 C py Vector 149 Occ=0.000000D+00 E= 5.190410D-01 MO Center= -9.2D-01, -4.1D-02, -4.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.902322 2 N s 169 -15.953435 7 C s 72 -10.308677 3 O s 314 -9.436815 12 N s 103 8.415618 4 C py 14 -8.276206 1 O s 133 -8.243601 5 C pz 488 -7.264035 18 O s 259 6.276861 10 C pz 104 5.828729 4 C pz Vector 150 Occ=0.000000D+00 E= 5.234997D-01 MO Center= 1.9D+00, -1.6D-01, 1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 35.121597 12 N s 257 -22.482215 10 C px 259 -11.714030 10 C pz 372 -11.535918 14 O s 200 10.657923 8 C py 315 10.405034 12 N px 43 9.190113 2 N s 130 -9.221019 5 C s 343 -8.886671 13 O s 230 6.466406 9 C pz Vector 151 Occ=0.000000D+00 E= 5.366764D-01 MO Center= -9.4D-01, -3.8D-01, -3.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.002391 7 C s 314 8.798811 12 N s 430 8.688766 16 N s 431 -7.021218 16 N px 103 6.629701 4 C py 199 6.185902 8 C px 133 5.346581 5 C pz 488 -5.220775 18 O s 229 5.191866 9 C py 401 4.774248 15 O s Vector 152 Occ=0.000000D+00 E= 5.443472D-01 MO Center= -8.6D-01, -3.5D-02, -1.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 30.056257 2 N s 430 -25.986569 16 N s 103 12.348158 4 C py 169 12.230668 7 C s 14 -11.995980 1 O s 401 11.553839 15 O s 102 10.552952 4 C px 459 10.543688 17 O s 488 9.919203 18 O s 257 9.687523 10 C px Vector 153 Occ=0.000000D+00 E= 5.572201D-01 MO Center= 3.8D-01, 2.9D-01, 1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 21.446110 12 N s 257 -16.388171 10 C px 343 -14.859954 13 O s 43 -10.855807 2 N s 169 -8.591239 7 C s 223 -7.967584 9 C s 102 -7.890817 4 C px 103 -7.771536 4 C py 126 7.716052 5 C s 316 6.685490 12 N py Vector 154 Occ=0.000000D+00 E= 5.604253D-01 MO Center= -1.7D-01, -3.0D-01, -2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.167985 7 C s 430 12.610147 16 N s 257 12.271377 10 C px 133 11.849179 5 C pz 199 10.981659 8 C px 102 8.075211 4 C px 281 7.906841 11 C s 130 -7.517042 5 C s 314 -6.813678 12 N s 488 -6.384862 18 O s Vector 155 Occ=0.000000D+00 E= 5.679056D-01 MO Center= -5.1D-01, 8.8D-02, -8.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.949891 2 N s 430 -14.991317 16 N s 488 14.736173 18 O s 103 9.679047 4 C py 200 8.432140 8 C py 431 8.235647 16 N px 343 7.258323 13 O s 14 -7.135726 1 O s 229 -7.168111 9 C py 97 -6.739092 4 C s Vector 156 Occ=0.000000D+00 E= 5.798407D-01 MO Center= -5.4D-01, -3.5D-01, -7.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 29.248712 2 N s 430 24.116918 16 N s 169 14.525521 7 C s 102 13.436385 4 C px 103 13.486254 4 C py 199 12.344677 8 C px 72 -10.262069 3 O s 281 -9.387004 11 C s 130 -9.040305 5 C s 459 -8.637765 17 O s Vector 157 Occ=0.000000D+00 E= 5.844171D-01 MO Center= 7.6D-01, 8.7D-02, 2.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 26.539602 16 N s 343 16.338231 13 O s 72 14.020420 3 O s 372 -13.022807 14 O s 488 -12.182890 18 O s 200 -11.158812 8 C py 43 -11.059660 2 N s 169 9.848313 7 C s 317 9.380041 12 N pz 44 8.908769 2 N px Vector 158 Occ=0.000000D+00 E= 5.974781D-01 MO Center= 2.2D-01, -4.5D-01, -2.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 21.079255 12 N s 430 -16.732820 16 N s 257 -14.442846 10 C px 372 -12.606285 14 O s 199 -12.245555 8 C px 43 9.574337 2 N s 72 -8.958042 3 O s 169 -8.336417 7 C s 259 -7.958282 10 C pz 431 7.013952 16 N px Vector 159 Occ=0.000000D+00 E= 5.998659D-01 MO Center= -5.0D-01, 6.2D-01, -3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 24.132964 17 O s 430 -18.044881 16 N s 169 -15.704866 7 C s 133 -14.735147 5 C pz 432 -13.570515 16 N py 72 -11.973475 3 O s 372 -11.694530 14 O s 431 -11.500754 16 N px 343 10.503623 13 O s 488 -10.536745 18 O s Vector 160 Occ=0.000000D+00 E= 6.057578D-01 MO Center= -4.2D-01, 3.3D-01, -3.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 15.884337 18 O s 430 -12.627146 16 N s 431 9.925463 16 N px 343 8.658544 13 O s 372 -7.889142 14 O s 459 -7.405363 17 O s 194 7.259976 8 C s 281 -5.882114 11 C s 317 5.864282 12 N pz 97 5.541338 4 C s Vector 161 Occ=0.000000D+00 E= 6.177003D-01 MO Center= -5.7D-01, -5.3D-01, -7.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 14.654769 2 N px 132 -14.355434 5 C py 72 13.122555 3 O s 14 -11.987836 1 O s 257 -11.860380 10 C px 286 11.559185 11 C px 200 10.818946 8 C py 459 9.417030 17 O s 102 -9.284338 4 C px 430 -8.451588 16 N s Vector 162 Occ=0.000000D+00 E= 6.237687D-01 MO Center= 9.5D-02, -2.4D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.531747 16 N s 43 15.202407 2 N s 169 13.201402 7 C s 126 11.497726 5 C s 14 -10.200998 1 O s 194 -8.841763 8 C s 223 8.043759 9 C s 97 -7.675535 4 C s 459 -6.480874 17 O s 130 -6.280166 5 C s Vector 163 Occ=0.000000D+00 E= 6.290130D-01 MO Center= -4.9D-01, -8.9D-01, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 17.716521 1 O s 72 -17.642135 3 O s 44 -13.673187 2 N px 459 -12.367134 17 O s 488 10.671506 18 O s 132 9.974396 5 C py 432 8.286458 16 N py 45 8.191145 2 N py 431 7.097182 16 N px 46 -5.664917 2 N pz Vector 164 Occ=0.000000D+00 E= 6.378548D-01 MO Center= -9.4D-01, 2.8D-01, -6.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 11.077109 18 O s 126 10.440219 5 C s 72 9.682456 3 O s 459 -9.136098 17 O s 44 7.748236 2 N px 431 7.475410 16 N px 14 -6.367698 1 O s 432 5.557575 16 N py 165 -5.128476 7 C s 169 -5.018892 7 C s Vector 165 Occ=0.000000D+00 E= 6.506831D-01 MO Center= -2.3D-01, -4.4D-01, -5.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 11.913410 2 N px 72 11.834130 3 O s 169 -10.345420 7 C s 14 -10.143932 1 O s 102 -6.146674 4 C px 133 -5.927417 5 C pz 126 -5.637900 5 C s 430 -5.277351 16 N s 46 5.202400 2 N pz 131 5.207708 5 C px Vector 166 Occ=0.000000D+00 E= 6.613369D-01 MO Center= -3.0D-01, -2.3D-01, -7.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 11.879779 17 O s 488 -9.796215 18 O s 132 -9.029174 5 C py 431 -8.989667 16 N px 314 7.946113 12 N s 432 -7.032695 16 N py 14 -6.812087 1 O s 223 -6.570642 9 C s 72 6.063907 3 O s 44 5.491874 2 N px Vector 167 Occ=0.000000D+00 E= 6.641544D-01 MO Center= -2.3D-01, 4.9D-01, -7.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.940824 7 C s 459 12.089150 17 O s 252 -11.461054 10 C s 431 -9.431398 16 N px 488 -8.241202 18 O s 200 7.383023 8 C py 430 -7.292739 16 N s 281 6.943573 11 C s 130 -5.647247 5 C s 131 -5.640709 5 C px Vector 168 Occ=0.000000D+00 E= 6.705984D-01 MO Center= -7.9D-01, -2.4D-01, -4.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.935469 2 N s 194 10.009724 8 C s 169 7.995416 7 C s 431 -7.313548 16 N px 97 -6.960750 4 C s 102 6.926046 4 C px 488 -6.936317 18 O s 133 6.635810 5 C pz 459 5.833719 17 O s 130 -5.567316 5 C s Vector 169 Occ=0.000000D+00 E= 6.729038D-01 MO Center= -1.0D+00, -2.5D-02, -8.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.571674 7 C s 165 8.204161 7 C s 97 -6.090120 4 C s 126 5.791036 5 C s 430 -5.630220 16 N s 200 5.211403 8 C py 194 4.002121 8 C s 229 -3.499959 9 C py 223 -3.385382 9 C s 14 3.348797 1 O s Vector 170 Occ=0.000000D+00 E= 6.777961D-01 MO Center= -1.1D+00, -1.4D-01, -1.4D+00, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.920861 2 N s 165 -11.684069 7 C s 97 -11.312257 4 C s 314 -10.374696 12 N s 103 9.673985 4 C py 257 9.181353 10 C px 169 -8.571150 7 C s 14 -7.349463 1 O s 133 -6.830929 5 C pz 259 6.371613 10 C pz Vector 171 Occ=0.000000D+00 E= 6.822666D-01 MO Center= -1.1D-01, 1.8D-01, -5.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.158823 9 C s 430 -6.887337 16 N s 252 -5.714390 10 C s 14 5.051531 1 O s 488 5.016727 18 O s 132 4.984545 5 C py 44 -4.624044 2 N px 286 -4.592628 11 C px 165 4.215927 7 C s 72 -3.527929 3 O s Vector 172 Occ=0.000000D+00 E= 6.911196D-01 MO Center= -7.2D-01, -4.4D-01, -9.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.015565 7 C s 430 11.235901 16 N s 72 -9.836137 3 O s 199 9.856856 8 C px 43 9.282531 2 N s 102 9.016618 4 C px 133 9.045017 5 C pz 44 -8.305535 2 N px 130 -8.083114 5 C s 131 -6.536331 5 C px Vector 173 Occ=0.000000D+00 E= 6.991643D-01 MO Center= -2.8D-01, 7.7D-01, -7.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 9.062438 5 C py 459 -8.767011 17 O s 223 -8.446747 9 C s 431 8.421216 16 N px 314 -8.126418 12 N s 200 -6.594429 8 C py 126 6.450207 5 C s 546 6.219863 23 H s 488 5.846273 18 O s 432 5.435301 16 N py Vector 174 Occ=0.000000D+00 E= 7.144864D-01 MO Center= -1.2D-01, 9.6D-01, 4.8D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 9.498211 23 H s 169 8.368950 7 C s 430 7.507986 16 N s 401 -7.071566 15 O s 132 -6.659387 5 C py 223 6.644280 9 C s 432 -5.854444 16 N py 126 -5.537216 5 C s 252 -5.432128 10 C s 200 5.244795 8 C py Vector 175 Occ=0.000000D+00 E= 7.234501D-01 MO Center= -4.5D-01, -4.0D-01, -5.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.371694 5 C s 97 -10.170403 4 C s 169 -10.091503 7 C s 194 -7.886984 8 C s 133 -6.193764 5 C pz 148 -5.763870 6 H s 252 -4.810838 10 C s 130 4.739398 5 C s 122 -3.852025 5 C s 43 3.570789 2 N s Vector 176 Occ=0.000000D+00 E= 7.343987D-01 MO Center= -5.4D-02, 2.2D-01, -6.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.927735 7 C s 430 12.598562 16 N s 130 -10.200542 5 C s 199 9.433707 8 C px 133 8.468608 5 C pz 102 8.253788 4 C px 165 7.438858 7 C s 252 7.412159 10 C s 198 -7.033530 8 C s 546 -7.044245 23 H s Vector 177 Occ=0.000000D+00 E= 7.388452D-01 MO Center= -2.4D-02, -2.2D-01, -3.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.093160 5 C s 131 -6.511287 5 C px 165 -4.703596 7 C s 103 -4.438994 4 C py 252 4.454538 10 C s 343 4.273161 13 O s 287 4.122567 11 C py 43 -3.984382 2 N s 169 -3.699994 7 C s 317 3.646361 12 N pz Vector 178 Occ=0.000000D+00 E= 7.479898D-01 MO Center= 2.7D-01, 4.5D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.152059 7 C s 252 -9.246280 10 C s 257 -8.436934 10 C px 546 7.899989 23 H s 228 7.820162 9 C px 401 -7.004260 15 O s 194 6.462798 8 C s 431 6.197061 16 N px 372 -6.100427 14 O s 130 -5.950962 5 C s Vector 179 Occ=0.000000D+00 E= 7.616436D-01 MO Center= 4.1D-01, 3.2D-02, 3.8D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.451250 7 C s 43 13.095377 2 N s 133 10.190079 5 C pz 130 -9.819254 5 C s 165 6.643780 7 C s 103 6.110976 4 C py 102 5.776542 4 C px 287 -5.408708 11 C py 199 5.364738 8 C px 101 -4.989535 4 C s Vector 180 Occ=0.000000D+00 E= 7.686819D-01 MO Center= 1.7D-01, -3.9D-01, -1.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 12.506838 12 N s 281 6.806982 11 C s 287 -6.712546 11 C py 169 6.388653 7 C s 131 6.207794 5 C px 165 5.253035 7 C s 546 -4.531748 23 H s 315 -4.308861 12 N px 536 -4.223860 22 H s 200 -4.202133 8 C py Vector 181 Occ=0.000000D+00 E= 7.721359D-01 MO Center= -1.1D+00, -2.6D-01, -8.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 25.963113 7 C s 130 -10.524124 5 C s 131 9.669776 5 C px 126 -8.648848 5 C s 165 8.480471 7 C s 148 7.387630 6 H s 314 -6.588113 12 N s 133 5.938694 5 C pz 149 5.183873 6 H s 172 4.896248 7 C pz Vector 182 Occ=0.000000D+00 E= 7.782842D-01 MO Center= 7.9D-01, -2.0D-02, 3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.857837 4 C s 546 -9.541187 23 H s 286 8.645291 11 C px 169 8.075112 7 C s 310 8.020570 12 N s 430 7.336743 16 N s 282 5.553220 11 C px 536 -5.233751 22 H s 401 5.058200 15 O s 14 -4.885274 1 O s Vector 183 Occ=0.000000D+00 E= 7.851426D-01 MO Center= -9.3D-02, -2.8D-01, -5.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.220310 2 N s 257 9.642664 10 C px 102 9.368053 4 C px 199 8.963010 8 C px 281 7.671632 11 C s 169 7.077053 7 C s 72 -6.943064 3 O s 228 -6.443152 9 C px 130 -6.349765 5 C s 126 -6.045773 5 C s Vector 184 Occ=0.000000D+00 E= 7.944228D-01 MO Center= 3.8D-01, -4.5D-01, -2.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.876141 7 C s 430 11.586050 16 N s 199 11.040498 8 C px 130 -10.905518 5 C s 102 10.130477 4 C px 133 9.663280 5 C pz 131 -7.762667 5 C px 97 7.411252 4 C s 223 7.233902 9 C s 43 6.474776 2 N s Vector 185 Occ=0.000000D+00 E= 8.061057D-01 MO Center= 2.7D-01, -1.1D-01, -4.1D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 13.306055 16 N s 97 12.174354 4 C s 194 -10.726284 8 C s 43 -9.535506 2 N s 488 -6.867530 18 O s 281 -5.887914 11 C s 169 5.732096 7 C s 130 -5.549910 5 C s 132 -4.708228 5 C py 223 4.686640 9 C s Vector 186 Occ=0.000000D+00 E= 8.213058D-01 MO Center= -1.3D-01, -1.9D-01, -2.1D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.214180 7 C s 43 14.221425 2 N s 130 -11.358621 5 C s 223 -10.190589 9 C s 133 8.199665 5 C pz 401 7.007660 15 O s 198 -6.708639 8 C s 310 6.346400 12 N s 546 -6.083729 23 H s 97 -5.423547 4 C s Vector 187 Occ=0.000000D+00 E= 8.314502D-01 MO Center= -1.4D-01, -1.6D-01, -2.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.070162 16 N s 194 -10.784994 8 C s 169 8.963431 7 C s 165 6.879939 7 C s 199 6.493315 8 C px 223 6.386664 9 C s 314 -5.878988 12 N s 132 -5.694238 5 C py 43 -5.620384 2 N s 488 -4.943065 18 O s Vector 188 Occ=0.000000D+00 E= 8.453781D-01 MO Center= -1.1D-01, 4.8D-01, 6.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.636227 9 C s 43 7.866328 2 N s 252 -7.634542 10 C s 546 -7.099370 23 H s 195 -6.825299 8 C px 257 6.797123 10 C px 128 -6.677073 5 C py 98 5.801811 4 C px 228 -4.847984 9 C px 401 4.582387 15 O s Vector 189 Occ=0.000000D+00 E= 8.542721D-01 MO Center= -2.2D-01, -3.1D-01, 4.8D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -13.079520 8 C s 169 12.382237 7 C s 165 11.299118 7 C s 281 11.300420 11 C s 252 -10.653756 10 C s 97 -10.462603 4 C s 223 8.555690 9 C s 130 -7.724373 5 C s 43 6.959592 2 N s 257 -5.704689 10 C px Vector 190 Occ=0.000000D+00 E= 8.700641D-01 MO Center= 2.4D-01, 3.3D-01, -2.2D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.763281 5 C s 194 -7.511013 8 C s 546 5.252284 23 H s 281 -5.121606 11 C s 252 4.349633 10 C s 401 -4.002008 15 O s 196 2.695443 8 C py 97 -2.596215 4 C s 127 2.587282 5 C px 283 -2.595715 11 C py Vector 191 Occ=0.000000D+00 E= 8.726656D-01 MO Center= -1.0D-01, 2.9D-01, -3.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -11.485901 7 C s 130 10.572442 5 C s 430 -9.449400 16 N s 165 -8.589753 7 C s 314 -8.504871 12 N s 43 -8.084168 2 N s 223 7.863184 9 C s 194 -7.727654 8 C s 102 -7.456583 4 C px 252 7.417035 10 C s Vector 192 Occ=0.000000D+00 E= 8.794396D-01 MO Center= -3.3D-01, -7.6D-01, -3.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 11.475633 16 N s 43 9.821682 2 N s 130 -9.069073 5 C s 39 -7.697209 2 N s 169 7.693900 7 C s 102 6.871801 4 C px 194 -6.101664 8 C s 199 5.997453 8 C px 223 5.258229 9 C s 488 -5.106395 18 O s Vector 193 Occ=0.000000D+00 E= 8.821267D-01 MO Center= -2.5D-01, -1.6D-01, -3.8D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.472217 4 C s 223 -9.103630 9 C s 43 -8.457635 2 N s 126 -8.097137 5 C s 165 6.517652 7 C s 430 -5.614882 16 N s 194 4.879083 8 C s 72 4.403118 3 O s 39 -4.291579 2 N s 282 4.094124 11 C px Vector 194 Occ=0.000000D+00 E= 8.943859D-01 MO Center= 5.3D-01, -4.1D-01, 3.8D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.126700 11 C s 252 -8.913200 10 C s 126 6.379412 5 C s 165 -6.267908 7 C s 97 -6.215487 4 C s 169 -5.560130 7 C s 254 5.377931 10 C py 257 4.808657 10 C px 130 4.760131 5 C s 43 -4.658195 2 N s Vector 195 Occ=0.000000D+00 E= 9.046005D-01 MO Center= -3.7D-01, 1.0D+00, 3.9D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.235324 4 C s 426 7.725546 16 N s 195 6.396365 8 C px 224 5.430982 9 C px 128 4.710433 5 C py 132 -4.555042 5 C py 310 -4.546452 12 N s 254 -4.363921 10 C py 194 3.740036 8 C s 281 -3.577305 11 C s Vector 196 Occ=0.000000D+00 E= 9.159276D-01 MO Center= -3.0D-01, 4.5D-01, -6.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 18.105571 11 C s 252 -10.870645 10 C s 97 -10.142858 4 C s 98 -9.593023 4 C px 546 -6.714902 23 H s 128 6.099505 5 C py 426 6.031078 16 N s 282 -5.389733 11 C px 169 -4.913610 7 C s 401 4.660402 15 O s Vector 197 Occ=0.000000D+00 E= 9.220843D-01 MO Center= 7.6D-01, 1.1D-01, 1.0D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 6.897206 7 C s 401 6.274459 15 O s 310 5.416916 12 N s 314 4.770986 12 N s 169 4.492870 7 C s 430 -4.502438 16 N s 225 -4.098908 9 C py 546 -4.084196 23 H s 252 -4.021145 10 C s 426 -4.022533 16 N s Vector 198 Occ=0.000000D+00 E= 9.259549D-01 MO Center= -1.6D-01, 5.1D-02, -3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 12.945688 7 C s 281 -9.505617 11 C s 194 -6.899833 8 C s 253 -5.422644 10 C px 314 -5.214458 12 N s 401 -4.872615 15 O s 129 4.750641 5 C pz 546 4.716096 23 H s 252 4.476489 10 C s 310 4.452225 12 N s Vector 199 Occ=0.000000D+00 E= 9.464756D-01 MO Center= 8.3D-01, -2.0D-02, 3.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.676572 9 C s 253 7.542499 10 C px 401 -6.951431 15 O s 314 6.613123 12 N s 281 6.525989 11 C s 310 -6.010523 12 N s 194 -5.936690 8 C s 195 -5.158385 8 C px 224 -4.884331 9 C px 546 4.265441 23 H s Vector 200 Occ=0.000000D+00 E= 9.708567D-01 MO Center= -3.2D-01, -1.0D-01, -2.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 9.645930 10 C s 43 8.439204 2 N s 39 8.229849 2 N s 169 7.417946 7 C s 426 5.920105 16 N s 99 5.833659 4 C py 225 5.497920 9 C py 281 -5.283713 11 C s 133 5.178815 5 C pz 430 5.135776 16 N s Vector 201 Occ=0.000000D+00 E= 9.786689D-01 MO Center= 1.0D+00, 2.5D-01, 3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.335224 9 C s 169 -5.744045 7 C s 430 -5.071756 16 N s 286 -4.681482 11 C px 133 -4.473218 5 C pz 258 4.398178 10 C py 281 -4.398224 11 C s 316 -4.376716 12 N py 287 -4.188078 11 C py 199 -4.067017 8 C px Vector 202 Occ=0.000000D+00 E= 9.867180D-01 MO Center= -3.0D-01, -8.9D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.219560 7 C s 133 7.192456 5 C pz 281 -6.467883 11 C s 254 -4.721138 10 C py 102 3.802454 4 C px 104 -3.707989 4 C pz 223 3.515333 9 C s 130 -3.448350 5 C s 194 3.205764 8 C s 165 -2.836966 7 C s Vector 203 Occ=0.000000D+00 E= 9.984446D-01 MO Center= -7.2D-01, 2.5D-01, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 201 -4.517458 8 C pz 200 4.331852 8 C py 257 -4.327735 10 C px 401 -3.715405 15 O s 126 -3.602073 5 C s 223 3.308714 9 C s 254 -3.225356 10 C py 104 3.051845 4 C pz 44 2.915530 2 N px 225 2.742256 9 C py Vector 204 Occ=0.000000D+00 E= 1.002669D+00 MO Center= -4.2D-02, -5.4D-02, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 4.790834 8 C py 314 3.965507 12 N s 103 3.916878 4 C py 169 3.667903 7 C s 316 -3.280364 12 N py 258 3.249226 10 C py 201 -3.201077 8 C pz 372 -3.191380 14 O s 104 3.054254 4 C pz 102 2.900911 4 C px Vector 205 Occ=0.000000D+00 E= 1.022343D+00 MO Center= -3.3D-01, 4.3D-02, -8.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.124324 11 C s 401 7.544555 15 O s 430 -4.672493 16 N s 314 -4.584734 12 N s 546 -4.301808 23 H s 196 4.262451 8 C py 225 -3.992428 9 C py 99 3.863068 4 C py 426 -3.781824 16 N s 132 3.644984 5 C py Vector 206 Occ=0.000000D+00 E= 1.029328D+00 MO Center= 4.6D-03, -2.5D-01, -1.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.570418 8 C s 254 -6.976879 10 C py 126 -6.780758 5 C s 430 -6.557435 16 N s 224 5.673195 9 C px 282 -4.533950 11 C px 43 4.008401 2 N s 98 -3.835773 4 C px 132 3.244889 5 C py 223 3.090197 9 C s Vector 207 Occ=0.000000D+00 E= 1.040839D+00 MO Center= -4.5D-01, 1.8D-02, -1.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 22.042434 5 C s 97 -6.543094 4 C s 165 -6.261586 7 C s 194 -5.504165 8 C s 252 -5.004818 10 C s 225 -4.565136 9 C py 122 -4.490626 5 C s 430 4.285186 16 N s 196 4.199857 8 C py 133 -3.413161 5 C pz Vector 208 Occ=0.000000D+00 E= 1.051636D+00 MO Center= -2.8D-02, -1.2D+00, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.291849 2 N s 126 8.328414 5 C s 314 -7.436919 12 N s 39 -6.010048 2 N s 99 -5.187876 4 C py 310 4.610228 12 N s 72 -4.473152 3 O s 343 4.173713 13 O s 41 -4.076159 2 N py 169 3.968243 7 C s Vector 209 Occ=0.000000D+00 E= 1.059106D+00 MO Center= -8.1D-01, 1.2D+00, -3.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.619329 8 C s 426 -10.003730 16 N s 430 9.142565 16 N s 196 4.981790 8 C py 224 4.161648 9 C px 254 -4.141338 10 C py 428 3.921006 16 N py 488 -3.820400 18 O s 169 3.687275 7 C s 130 -3.147426 5 C s Vector 210 Occ=0.000000D+00 E= 1.064457D+00 MO Center= 3.5D-01, -3.9D-01, -7.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.497154 2 N s 97 6.311395 4 C s 39 -6.029902 2 N s 126 6.047444 5 C s 224 5.734175 9 C px 195 5.666369 8 C px 223 -5.533540 9 C s 194 5.387402 8 C s 314 5.286384 12 N s 430 -4.454993 16 N s Vector 211 Occ=0.000000D+00 E= 1.086737D+00 MO Center= 1.2D-01, 1.5D-01, -1.8D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 10.869653 9 C px 126 10.115764 5 C s 194 8.231053 8 C s 169 -7.242563 7 C s 196 7.207700 8 C py 97 -7.046251 4 C s 254 -6.350340 10 C py 39 5.693419 2 N s 430 -5.635249 16 N s 426 -4.852801 16 N s Vector 212 Occ=0.000000D+00 E= 1.100246D+00 MO Center= 1.4D-01, -7.5D-02, -1.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.407856 9 C s 254 -8.297640 10 C py 252 -7.777013 10 C s 43 7.561500 2 N s 225 -7.233539 9 C py 224 6.671418 9 C px 132 6.143977 5 C py 431 5.103446 16 N px 488 4.624627 18 O s 165 -4.073419 7 C s Vector 213 Occ=0.000000D+00 E= 1.116263D+00 MO Center= 7.6D-02, -1.9D-01, -1.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.604902 5 C s 99 -6.326930 4 C py 43 -5.544658 2 N s 169 -5.174566 7 C s 39 -4.838439 2 N s 165 -4.760896 7 C s 223 3.862220 9 C s 281 -3.708141 11 C s 127 3.264172 5 C px 122 -3.100364 5 C s Vector 214 Occ=0.000000D+00 E= 1.121953D+00 MO Center= 2.5D-02, 5.6D-01, 4.3D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 9.259539 10 C s 281 -9.129763 11 C s 97 8.208435 4 C s 223 -7.558229 9 C s 194 7.358541 8 C s 169 5.485360 7 C s 126 -4.871222 5 C s 283 -4.642900 11 C py 43 3.973364 2 N s 253 -3.911788 10 C px Vector 215 Occ=0.000000D+00 E= 1.142056D+00 MO Center= 3.3D-03, 5.1D-01, -8.0D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 19.552839 9 C s 252 -14.587411 10 C s 97 -10.836956 4 C s 253 10.445751 10 C px 126 -9.987910 5 C s 281 9.919601 11 C s 225 -9.130243 9 C py 282 -7.773813 11 C px 254 -6.730249 10 C py 310 -6.241926 12 N s Vector 216 Occ=0.000000D+00 E= 1.151619D+00 MO Center= -3.0D-01, 2.7D-02, -2.8D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.399332 5 C s 194 -13.040968 8 C s 127 6.145641 5 C px 99 -5.657918 4 C py 430 -5.543055 16 N s 43 -5.058584 2 N s 131 4.378997 5 C px 39 -4.251774 2 N s 196 3.948227 8 C py 224 -3.915285 9 C px Vector 217 Occ=0.000000D+00 E= 1.159652D+00 MO Center= -1.6D-01, -2.5D-02, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 18.071062 5 C s 194 -8.437592 8 C s 97 -8.027267 4 C s 196 8.025063 8 C py 252 -6.644598 10 C s 281 6.550736 11 C s 401 5.598794 15 O s 127 5.273328 5 C px 426 -4.989536 16 N s 223 3.930007 9 C s Vector 218 Occ=0.000000D+00 E= 1.168162D+00 MO Center= 1.8D+00, -6.0D-02, 5.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.411231 2 N s 372 4.998659 14 O s 253 -4.545355 10 C px 343 4.426281 13 O s 311 -3.921028 12 N px 104 3.535497 4 C pz 257 -3.297508 10 C px 165 2.956601 7 C s 310 -2.901320 12 N s 283 -2.733977 11 C py Vector 219 Occ=0.000000D+00 E= 1.177186D+00 MO Center= -2.0D-01, 4.0D-01, -3.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.332499 10 C s 126 -5.876733 5 C s 97 5.806521 4 C s 223 -4.273127 9 C s 225 4.033891 9 C py 430 -3.584777 16 N s 253 -3.513209 10 C px 401 -3.466070 15 O s 459 3.252638 17 O s 196 -3.122966 8 C py Vector 220 Occ=0.000000D+00 E= 1.182243D+00 MO Center= 6.6D-02, -3.1D-01, -2.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 16.549894 9 C s 252 -14.133551 10 C s 165 11.783035 7 C s 281 11.448086 11 C s 194 -11.272842 8 C s 169 7.725172 7 C s 225 -7.052266 9 C py 253 7.068204 10 C px 43 6.757339 2 N s 133 4.806980 5 C pz Vector 221 Occ=0.000000D+00 E= 1.186444D+00 MO Center= -8.0D-01, 2.1D-02, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.115767 5 C s 97 -10.041954 4 C s 223 9.547673 9 C s 281 8.267841 11 C s 252 -7.789136 10 C s 426 -5.915699 16 N s 99 -5.692962 4 C py 132 -5.580105 5 C py 283 5.193914 11 C py 127 4.220048 5 C px Vector 222 Occ=0.000000D+00 E= 1.195078D+00 MO Center= 1.2D+00, 6.6D-01, 8.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.835410 9 C s 252 -12.963965 10 C s 126 12.744843 5 C s 97 -10.655111 4 C s 194 -9.900315 8 C s 281 8.365443 11 C s 253 6.663234 10 C px 225 -6.186088 9 C py 282 -3.976403 11 C px 196 3.675428 8 C py Vector 223 Occ=0.000000D+00 E= 1.196484D+00 MO Center= -6.9D-01, -3.4D-02, -2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.933633 16 N s 39 6.602121 2 N s 252 6.629334 10 C s 459 -6.484124 17 O s 126 -5.769893 5 C s 281 -5.040337 11 C s 127 -4.923587 5 C px 223 -4.149957 9 C s 97 3.999549 4 C s 196 -3.676948 8 C py Vector 224 Occ=0.000000D+00 E= 1.202276D+00 MO Center= 6.2D-01, -3.3D-02, 2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.961764 5 C s 281 9.059011 11 C s 430 9.070696 16 N s 97 -6.545139 4 C s 223 6.555137 9 C s 252 -5.956300 10 C s 194 -5.337724 8 C s 257 5.032126 10 C px 488 -5.049921 18 O s 99 -4.024549 4 C py Vector 225 Occ=0.000000D+00 E= 1.209763D+00 MO Center= -7.1D-01, -9.5D-01, -2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.139760 11 C s 252 -5.201591 10 C s 169 4.901382 7 C s 430 4.613663 16 N s 126 -4.049104 5 C s 165 3.147628 7 C s 132 -3.110767 5 C py 98 -3.073524 4 C px 426 -2.930826 16 N s 253 2.869901 10 C px Vector 226 Occ=0.000000D+00 E= 1.217068D+00 MO Center= 2.7D-01, 7.8D-01, 2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.762563 7 C s 195 -7.783804 8 C px 257 7.207003 10 C px 426 -7.188963 16 N s 223 6.192431 9 C s 224 -5.139179 9 C px 133 4.795058 5 C pz 401 4.323846 15 O s 132 -4.207052 5 C py 98 3.920186 4 C px Vector 227 Occ=0.000000D+00 E= 1.219221D+00 MO Center= -5.2D-01, -1.4D+00, -3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.909345 5 C s 39 -8.098342 2 N s 132 6.873664 5 C py 99 -6.805942 4 C py 281 5.991538 11 C s 97 -5.029216 4 C s 194 -4.652659 8 C s 257 4.488255 10 C px 127 3.750422 5 C px 426 3.675967 16 N s Vector 228 Occ=0.000000D+00 E= 1.230968D+00 MO Center= -2.7D-01, 7.5D-01, -1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.069766 8 C s 195 6.976489 8 C px 43 -6.028683 2 N s 224 5.451472 9 C px 488 -5.006474 18 O s 430 4.696667 16 N s 199 4.309836 8 C px 98 -4.035676 4 C px 431 -4.008362 16 N px 72 3.948296 3 O s Vector 229 Occ=0.000000D+00 E= 1.236042D+00 MO Center= 2.8D-02, 3.0D-02, -2.5D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.207500 11 C s 223 -7.273492 9 C s 43 6.967145 2 N s 372 -5.743972 14 O s 426 5.548808 16 N s 195 5.126496 8 C px 72 -4.906211 3 O s 314 4.850977 12 N s 165 -4.345930 7 C s 98 -4.118752 4 C px Vector 230 Occ=0.000000D+00 E= 1.241351D+00 MO Center= 4.5D-01, 4.0D-01, 2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -10.109240 12 N s 257 9.692433 10 C px 169 -8.165049 7 C s 43 7.371662 2 N s 165 -7.311796 7 C s 430 -6.379950 16 N s 228 -5.945249 9 C px 103 5.566917 4 C py 72 -4.880744 3 O s 39 4.841694 2 N s Vector 231 Occ=0.000000D+00 E= 1.247263D+00 MO Center= -5.6D-03, 6.0D-02, -9.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.865225 11 C s 99 -6.554118 4 C py 39 -6.065200 2 N s 283 5.528690 11 C py 126 5.418030 5 C s 223 -5.150985 9 C s 169 4.927823 7 C s 254 4.727385 10 C py 133 4.408785 5 C pz 368 -3.852122 14 O s Vector 232 Occ=0.000000D+00 E= 1.252708D+00 MO Center= 2.2D-01, 3.6D-01, 3.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -5.199996 10 C s 372 5.197842 14 O s 430 -5.162538 16 N s 200 5.052376 8 C py 343 -4.502152 13 O s 281 4.374785 11 C s 314 -4.186406 12 N s 283 3.998812 11 C py 229 -3.934703 9 C py 194 -3.895558 8 C s Vector 233 Occ=0.000000D+00 E= 1.256279D+00 MO Center= 3.2D-02, -6.5D-01, -2.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.563961 5 C s 252 -6.038215 10 C s 281 5.510660 11 C s 430 5.526099 16 N s 14 -4.336334 1 O s 283 4.162450 11 C py 39 -3.789853 2 N s 343 -3.577772 13 O s 169 3.065081 7 C s 97 3.013718 4 C s Vector 234 Occ=0.000000D+00 E= 1.262031D+00 MO Center= 2.3D-01, 8.3D-02, 3.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 8.682614 10 C s 488 8.343685 18 O s 126 -6.550059 5 C s 431 5.616210 16 N px 430 -5.122440 16 N s 165 4.573038 7 C s 43 4.317741 2 N s 72 -4.207309 3 O s 282 -4.158040 11 C px 44 -3.822078 2 N px Vector 235 Occ=0.000000D+00 E= 1.269561D+00 MO Center= 1.6D-01, 4.3D-01, 9.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.203885 8 C s 223 5.426536 9 C s 97 -4.740999 4 C s 126 4.719164 5 C s 254 -4.738529 10 C py 314 4.446428 12 N s 196 3.646197 8 C py 282 -3.599654 11 C px 225 -3.416349 9 C py 343 -3.357116 13 O s Vector 236 Occ=0.000000D+00 E= 1.271651D+00 MO Center= 5.9D-01, -6.6D-01, 5.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.430940 1 O s 72 -8.429935 3 O s 372 7.253862 14 O s 314 -6.876367 12 N s 44 -6.650826 2 N px 194 -5.985310 8 C s 430 5.655071 16 N s 223 5.568010 9 C s 97 5.240996 4 C s 224 -4.683958 9 C px Vector 237 Occ=0.000000D+00 E= 1.281146D+00 MO Center= 3.7D-02, -6.2D-01, -2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.104078 8 C s 223 -7.775658 9 C s 72 -6.366411 3 O s 314 -6.198656 12 N s 257 5.837105 10 C px 252 5.222673 10 C s 397 4.924212 15 O s 14 4.868306 1 O s 44 -4.489590 2 N px 228 -3.804964 9 C px Vector 238 Occ=0.000000D+00 E= 1.286082D+00 MO Center= -5.3D-01, -1.0D-03, -2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.770413 2 N s 459 9.635758 17 O s 252 8.888493 10 C s 169 8.577797 7 C s 14 -8.205297 1 O s 281 -8.207119 11 C s 39 7.287765 2 N s 488 -6.858223 18 O s 431 -6.051934 16 N px 132 -6.000764 5 C py Vector 239 Occ=0.000000D+00 E= 1.288554D+00 MO Center= -3.9D-02, -7.9D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 10.880934 10 C s 126 8.532851 5 C s 194 -7.571085 8 C s 97 -6.448365 4 C s 169 -6.115411 7 C s 430 -5.829335 16 N s 43 -5.549648 2 N s 223 4.738276 9 C s 195 -4.208639 8 C px 488 4.083394 18 O s Vector 240 Occ=0.000000D+00 E= 1.296500D+00 MO Center= -1.7D-01, 3.9D-02, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 11.399216 12 N s 169 7.864771 7 C s 281 -7.798938 11 C s 343 -7.392394 13 O s 459 -6.124768 17 O s 430 5.937360 16 N s 257 -5.323868 10 C px 130 -4.980422 5 C s 133 4.748143 5 C pz 259 -4.328862 10 C pz Vector 241 Occ=0.000000D+00 E= 1.300352D+00 MO Center= 1.6D-02, -8.8D-02, -3.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 8.407040 12 N s 252 -7.369794 10 C s 343 -6.426033 13 O s 43 -5.654027 2 N s 14 5.418223 1 O s 165 4.736700 7 C s 257 -4.187715 10 C px 315 3.380516 12 N px 368 3.374324 14 O s 200 3.353611 8 C py Vector 242 Occ=0.000000D+00 E= 1.306717D+00 MO Center= 6.8D-01, 2.8D-01, 2.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -8.694981 10 C s 372 8.341720 14 O s 194 8.009699 8 C s 343 -7.118022 13 O s 488 6.460879 18 O s 426 -5.785283 16 N s 224 5.518473 9 C px 317 -5.282622 12 N pz 126 -4.634152 5 C s 316 4.304260 12 N py Vector 243 Occ=0.000000D+00 E= 1.312655D+00 MO Center= 4.1D-01, 4.3D-01, 3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 13.091997 10 C s 126 -8.846019 5 C s 459 8.274027 17 O s 225 6.102457 9 C py 372 5.481328 14 O s 431 -5.149672 16 N px 430 -4.908932 16 N s 314 -4.854401 12 N s 488 -4.756246 18 O s 368 -4.487537 14 O s Vector 244 Occ=0.000000D+00 E= 1.321257D+00 MO Center= 5.6D-01, -5.1D-01, 1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.208480 12 N s 43 10.864911 2 N s 257 -8.565498 10 C px 223 7.738516 9 C s 97 -7.572225 4 C s 14 -5.223794 1 O s 281 4.448140 11 C s 315 4.304513 12 N px 372 -4.295760 14 O s 459 4.053700 17 O s Vector 245 Occ=0.000000D+00 E= 1.325242D+00 MO Center= 3.4D-01, 3.7D-01, 1.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.692563 7 C s 343 11.894168 13 O s 372 -10.825331 14 O s 194 9.893147 8 C s 126 -8.813967 5 C s 165 7.897884 7 C s 252 -6.930045 10 C s 133 6.787684 5 C pz 317 6.637984 12 N pz 316 -6.271422 12 N py Vector 246 Occ=0.000000D+00 E= 1.330707D+00 MO Center= -2.0D-01, 2.6D-01, -1.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.254562 4 C s 223 -10.672402 9 C s 314 10.610333 12 N s 459 8.600283 17 O s 397 8.070143 15 O s 430 -7.243253 16 N s 257 -6.740103 10 C px 43 -6.078582 2 N s 194 5.823351 8 C s 200 5.281789 8 C py Vector 247 Occ=0.000000D+00 E= 1.343819D+00 MO Center= 1.8D-01, 3.1D-01, 4.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 14.224034 12 N s 281 -11.389957 11 C s 169 -7.836921 7 C s 223 -7.763034 9 C s 343 -6.696647 13 O s 257 -6.377621 10 C px 253 -6.083134 10 C px 283 -5.394085 11 C py 224 5.274360 9 C px 339 4.695714 13 O s Vector 248 Occ=0.000000D+00 E= 1.344408D+00 MO Center= 3.7D-01, 2.0D-01, -3.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.691439 4 C s 281 -11.242822 11 C s 126 -11.014784 5 C s 343 10.222486 13 O s 252 9.181646 10 C s 372 -7.679355 14 O s 195 -6.878218 8 C px 224 -6.503855 9 C px 317 5.839257 12 N pz 194 -5.688954 8 C s Vector 249 Occ=0.000000D+00 E= 1.354751D+00 MO Center= 8.3D-02, -9.3D-01, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 17.953321 11 C s 223 12.290393 9 C s 43 -10.456490 2 N s 72 9.668063 3 O s 194 -8.191173 8 C s 252 -8.051525 10 C s 97 -6.730405 4 C s 169 6.192854 7 C s 103 -6.097278 4 C py 68 -5.392222 3 O s Vector 250 Occ=0.000000D+00 E= 1.364893D+00 MO Center= -3.4D-01, 2.4D-01, -1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.180965 1 O s 43 -10.704334 2 N s 126 10.687450 5 C s 98 6.205130 4 C px 44 -6.146907 2 N px 488 -6.015136 18 O s 45 5.959463 2 N py 133 -5.707318 5 C pz 72 -5.234969 3 O s 169 -5.050277 7 C s Vector 251 Occ=0.000000D+00 E= 1.369864D+00 MO Center= 2.2D-01, -6.0D-01, -1.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 17.928323 11 C s 314 -14.457256 12 N s 194 -10.577172 8 C s 72 9.954744 3 O s 430 9.925706 16 N s 257 7.986590 10 C px 372 7.938311 14 O s 43 -7.192495 2 N s 98 -7.014657 4 C px 14 -6.941254 1 O s Vector 252 Occ=0.000000D+00 E= 1.377446D+00 MO Center= -8.5D-01, 7.4D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 23.557662 16 N s 459 -11.257646 17 O s 43 11.066370 2 N s 169 8.382717 7 C s 488 -7.793613 18 O s 200 -7.561157 8 C py 484 7.533004 18 O s 199 7.242548 8 C px 14 -5.816227 1 O s 372 5.191022 14 O s Vector 253 Occ=0.000000D+00 E= 1.380819D+00 MO Center= -5.7D-01, -7.1D-01, -5.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.513153 7 C s 343 -8.128527 13 O s 43 7.719905 2 N s 97 -6.908118 4 C s 14 -6.662820 1 O s 130 -6.183450 5 C s 430 5.707311 16 N s 372 5.653668 14 O s 132 -5.573062 5 C py 282 -5.078871 11 C px Vector 254 Occ=0.000000D+00 E= 1.394680D+00 MO Center= 2.3D-02, 6.9D-01, 2.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 12.491501 8 C s 281 -9.572814 11 C s 252 8.517733 10 C s 43 8.096113 2 N s 223 7.870646 9 C s 488 7.884122 18 O s 430 -7.760662 16 N s 343 5.728206 13 O s 253 -5.547864 10 C px 314 -5.553313 12 N s Vector 255 Occ=0.000000D+00 E= 1.401375D+00 MO Center= 1.2D-01, 1.4D-01, 1.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -6.716980 12 N s 43 6.484339 2 N s 126 -6.147407 5 C s 372 5.451236 14 O s 133 5.292097 5 C pz 165 5.217648 7 C s 254 -4.974916 10 C py 368 -4.946716 14 O s 127 -4.773326 5 C px 281 -4.621681 11 C s Vector 256 Occ=0.000000D+00 E= 1.412611D+00 MO Center= -3.4D-01, 1.8D-01, 2.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 -12.889396 17 O s 430 11.968850 16 N s 14 9.886957 1 O s 223 -9.274423 9 C s 72 -8.555792 3 O s 252 8.470436 10 C s 225 6.903337 9 C py 44 -6.602000 2 N px 132 6.317051 5 C py 200 -5.998948 8 C py Vector 257 Occ=0.000000D+00 E= 1.418039D+00 MO Center= -5.2D-01, 5.4D-01, -2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 16.192607 18 O s 97 -11.805203 4 C s 431 10.029395 16 N px 252 -9.949788 10 C s 430 -9.927992 16 N s 459 -9.573230 17 O s 281 9.265315 11 C s 43 6.823418 2 N s 432 6.260592 16 N py 484 -5.900598 18 O s Vector 258 Occ=0.000000D+00 E= 1.426497D+00 MO Center= -5.5D-01, -9.9D-04, -3.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 16.337655 8 C s 223 -12.675099 9 C s 126 -10.377737 5 C s 281 -8.649982 11 C s 225 7.750507 9 C py 252 7.368009 10 C s 488 -7.194510 18 O s 431 -6.956196 16 N px 97 5.552775 4 C s 195 5.564837 8 C px Vector 259 Occ=0.000000D+00 E= 1.440674D+00 MO Center= -1.0D+00, -8.3D-01, -3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -16.897954 3 O s 43 16.689456 2 N s 430 -14.092203 16 N s 97 -13.640239 4 C s 126 13.477061 5 C s 44 -10.098280 2 N px 459 9.715455 17 O s 102 7.354464 4 C px 223 7.358029 9 C s 286 -6.907715 11 C px Vector 260 Occ=0.000000D+00 E= 1.442200D+00 MO Center= -7.5D-01, 8.7D-02, -6.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.356360 4 C s 488 7.540638 18 O s 430 -7.117844 16 N s 43 -6.889368 2 N s 126 -5.878463 5 C s 169 -5.239753 7 C s 165 -5.055754 7 C s 484 -4.641489 18 O s 397 -4.298367 15 O s 431 4.252832 16 N px Vector 261 Occ=0.000000D+00 E= 1.451066D+00 MO Center= -3.8D-01, -2.5D-03, -2.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 10.478811 10 C s 194 -9.258677 8 C s 169 -7.920863 7 C s 224 -6.849528 9 C px 397 6.764614 15 O s 281 -6.628447 11 C s 126 -6.372584 5 C s 43 6.187872 2 N s 14 -5.422501 1 O s 103 4.634339 4 C py Vector 262 Occ=0.000000D+00 E= 1.459901D+00 MO Center= -5.4D-01, -1.1D-02, -6.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.554477 4 C s 194 14.185036 8 C s 169 -12.318153 7 C s 165 -11.067681 7 C s 223 -10.835768 9 C s 281 -9.155381 11 C s 430 -8.943625 16 N s 195 6.757468 8 C px 224 6.305213 9 C px 459 6.228362 17 O s Vector 263 Occ=0.000000D+00 E= 1.462043D+00 MO Center= -5.6D-01, 1.2D-01, -8.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.099884 4 C s 169 15.610986 7 C s 281 -11.300934 11 C s 165 9.650281 7 C s 126 -9.030787 5 C s 133 7.069612 5 C pz 130 -6.318773 5 C s 282 5.546952 11 C px 314 5.411021 12 N s 257 -4.987124 10 C px Vector 264 Occ=0.000000D+00 E= 1.466734D+00 MO Center= 7.6D-02, -9.2D-02, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 9.692142 10 C s 281 -9.360559 11 C s 372 -8.726617 14 O s 169 8.638295 7 C s 223 -8.049045 9 C s 488 7.433681 18 O s 194 7.270444 8 C s 97 6.806024 4 C s 126 -6.818355 5 C s 314 6.400121 12 N s Vector 265 Occ=0.000000D+00 E= 1.481762D+00 MO Center= -3.1D-01, 3.7D-01, -3.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.721600 5 C s 194 -16.287464 8 C s 169 -11.262680 7 C s 281 -7.688182 11 C s 130 5.894125 5 C s 97 -5.435822 4 C s 133 -5.402502 5 C pz 254 -4.990063 10 C py 196 4.694736 8 C py 488 -4.597202 18 O s Vector 266 Occ=0.000000D+00 E= 1.489272D+00 MO Center= -6.6D-01, -1.3D+00, -4.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 15.214800 3 O s 44 14.049960 2 N px 14 -13.485159 1 O s 281 -9.548890 11 C s 257 -8.518521 10 C px 68 -8.404784 3 O s 169 -8.411716 7 C s 102 -7.802792 4 C px 286 7.427949 11 C px 10 7.275594 1 O s Vector 267 Occ=0.000000D+00 E= 1.504423D+00 MO Center= 6.1D-02, 6.3D-02, -4.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 21.130104 4 C s 223 -18.476206 9 C s 252 16.714514 10 C s 281 -16.280862 11 C s 282 10.494172 11 C px 225 7.925200 9 C py 194 7.713867 8 C s 253 -7.718218 10 C px 165 -7.381630 7 C s 98 7.065451 4 C px Vector 268 Occ=0.000000D+00 E= 1.509124D+00 MO Center= -2.0D-01, -3.5D-01, -3.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.866265 4 C s 126 -10.813761 5 C s 252 9.487112 10 C s 169 8.555937 7 C s 98 7.767861 4 C px 430 7.337455 16 N s 195 -6.701079 8 C px 224 -6.411099 9 C px 254 6.161525 10 C py 282 5.931424 11 C px Vector 269 Occ=0.000000D+00 E= 1.517755D+00 MO Center= -5.8D-01, 7.6D-02, -7.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.029198 5 C s 97 -8.845323 4 C s 98 8.088486 4 C px 223 -7.890505 9 C s 43 7.551808 2 N s 165 6.596766 7 C s 252 6.625704 10 C s 281 -6.517140 11 C s 99 -5.527084 4 C py 169 4.723380 7 C s Vector 270 Occ=0.000000D+00 E= 1.527075D+00 MO Center= -8.3D-01, 1.0D-01, -6.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 -8.272176 17 O s 281 7.812655 11 C s 430 6.486920 16 N s 126 -5.562843 5 C s 98 -5.128294 4 C px 432 5.147416 16 N py 455 5.056870 17 O s 169 4.912468 7 C s 314 -4.875508 12 N s 127 -4.616318 5 C px Vector 271 Occ=0.000000D+00 E= 1.531263D+00 MO Center= 2.0D-01, -1.5D-01, -3.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.491201 7 C s 43 9.397474 2 N s 430 7.793535 16 N s 199 6.221388 8 C px 130 -6.156348 5 C s 165 5.923354 7 C s 102 5.699439 4 C px 252 -5.610631 10 C s 126 5.455727 5 C s 133 4.902893 5 C pz Vector 272 Occ=0.000000D+00 E= 1.536691D+00 MO Center= 2.6D-01, 1.5D-01, -2.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 23.083439 9 C s 252 -11.556366 10 C s 194 -7.684742 8 C s 253 7.041855 10 C px 314 -6.614327 12 N s 225 -6.100571 9 C py 430 6.088643 16 N s 219 -5.118259 9 C s 97 -4.969477 4 C s 281 4.781141 11 C s Vector 273 Occ=0.000000D+00 E= 1.553974D+00 MO Center= 4.9D-02, 4.7D-02, -2.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 16.020585 9 C s 252 -15.140541 10 C s 195 -12.142621 8 C px 281 7.284143 11 C s 224 -6.705201 9 C px 128 -5.668997 5 C py 197 -5.197004 8 C pz 165 -5.121808 7 C s 459 5.100839 17 O s 426 -5.056937 16 N s Vector 274 Occ=0.000000D+00 E= 1.559250D+00 MO Center= -7.6D-02, 2.5D-01, -3.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 20.840579 5 C s 252 -13.158995 10 C s 194 -10.972261 8 C s 97 -10.884786 4 C s 546 -6.858150 23 H s 99 -6.424666 4 C py 281 6.427979 11 C s 196 6.240211 8 C py 127 6.197886 5 C px 254 5.582332 10 C py Vector 275 Occ=0.000000D+00 E= 1.564381D+00 MO Center= -4.2D-02, 1.2D-01, -3.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 17.611719 8 C s 281 9.354889 11 C s 430 -7.460271 16 N s 97 -7.411719 4 C s 169 -6.552132 7 C s 252 -5.354535 10 C s 165 -5.028488 7 C s 488 4.741259 18 O s 224 4.186591 9 C px 128 -3.551864 5 C py Vector 276 Occ=0.000000D+00 E= 1.582696D+00 MO Center= 3.1D-01, 1.1D+00, 2.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 21.549331 5 C s 169 -13.434260 7 C s 252 -11.734153 10 C s 43 -9.975122 2 N s 196 9.731975 8 C py 130 7.379742 5 C s 97 -6.506588 4 C s 195 6.234042 8 C px 455 6.170994 17 O s 225 -5.972973 9 C py Vector 277 Occ=0.000000D+00 E= 1.593428D+00 MO Center= -6.4D-01, -9.0D-02, -4.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 26.749891 5 C s 194 -15.302068 8 C s 97 -13.563787 4 C s 223 12.955227 9 C s 252 -12.343003 10 C s 281 10.811115 11 C s 99 -8.424684 4 C py 196 6.819791 8 C py 225 -5.691999 9 C py 426 -5.312987 16 N s Vector 278 Occ=0.000000D+00 E= 1.600104D+00 MO Center= -2.9D-02, -3.7D-01, -1.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.473247 11 C s 98 -5.415219 4 C px 72 -4.746838 3 O s 254 -4.460786 10 C py 252 -4.402697 10 C s 223 4.022135 9 C s 282 -4.034142 11 C px 126 -3.806213 5 C s 97 -3.617198 4 C s 430 3.316437 16 N s Vector 279 Occ=0.000000D+00 E= 1.615918D+00 MO Center= -7.3D-01, 3.1D-02, -4.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 27.627691 5 C s 194 -26.792003 8 C s 252 -17.944013 10 C s 99 -12.204013 4 C py 281 12.041084 11 C s 283 10.269792 11 C py 196 9.533907 8 C py 223 9.045554 9 C s 127 8.725072 5 C px 254 8.731003 10 C py Vector 280 Occ=0.000000D+00 E= 1.618768D+00 MO Center= -1.4D-01, 1.9D-01, -3.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 21.356479 9 C s 194 -11.434956 8 C s 252 -11.245803 10 C s 97 10.383878 4 C s 169 -6.560147 7 C s 165 -6.075828 7 C s 281 -5.623784 11 C s 225 -4.929340 9 C py 254 -4.893495 10 C py 195 -4.703421 8 C px Vector 281 Occ=0.000000D+00 E= 1.627997D+00 MO Center= -6.7D-01, 3.1D-01, -7.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.680072 11 C s 169 -12.261391 7 C s 126 9.450758 5 C s 430 -8.187636 16 N s 165 -7.861323 7 C s 130 7.493153 5 C s 97 -6.997364 4 C s 254 6.896945 10 C py 223 -6.441385 9 C s 133 -6.283478 5 C pz Vector 282 Occ=0.000000D+00 E= 1.643975D+00 MO Center= -3.1D-01, -3.6D-02, -9.6D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 16.012827 11 C s 126 -11.508252 5 C s 254 10.437634 10 C py 223 -9.112151 9 C s 169 -8.065499 7 C s 165 -7.423200 7 C s 196 -6.822398 8 C py 225 6.699757 9 C py 194 5.566624 8 C s 127 -5.004165 5 C px Vector 283 Occ=0.000000D+00 E= 1.658191D+00 MO Center= -2.3D-01, -1.2D+00, -1.9D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.829625 11 C s 252 -6.202929 10 C s 98 -5.115878 4 C px 310 -4.846573 12 N s 165 -4.037512 7 C s 39 -3.901707 2 N s 253 3.806789 10 C px 128 3.488848 5 C py 194 3.498524 8 C s 169 -2.974332 7 C s Vector 284 Occ=0.000000D+00 E= 1.662933D+00 MO Center= -8.3D-01, -3.9D-02, -7.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.625877 4 C s 281 -13.336195 11 C s 252 10.547576 10 C s 194 8.125227 8 C s 165 -5.492003 7 C s 43 -5.310224 2 N s 223 -4.840390 9 C s 430 -4.715763 16 N s 169 -4.529829 7 C s 314 -4.487577 12 N s Vector 285 Occ=0.000000D+00 E= 1.676747D+00 MO Center= -2.6D-01, -3.1D-01, -6.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.954623 2 N s 126 6.692979 5 C s 430 6.370873 16 N s 97 -5.703014 4 C s 194 -5.609903 8 C s 252 4.725763 10 C s 281 -4.588355 11 C s 283 -4.081731 11 C py 165 -3.837306 7 C s 223 3.520306 9 C s Vector 286 Occ=0.000000D+00 E= 1.683242D+00 MO Center= 3.8D-01, -5.4D-01, -4.2D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.515213 5 C s 169 8.233383 7 C s 97 7.805805 4 C s 196 5.812378 8 C py 252 -5.508608 10 C s 39 -5.130510 2 N s 128 4.377498 5 C py 194 -3.719380 8 C s 282 3.656312 11 C px 455 3.512573 17 O s Vector 287 Occ=0.000000D+00 E= 1.695592D+00 MO Center= -5.9D-01, -1.3D-01, -5.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 18.350229 5 C s 281 -6.140741 11 C s 97 -6.027915 4 C s 224 4.951049 9 C px 122 -4.739400 5 C s 195 4.735001 8 C px 254 -4.757392 10 C py 128 4.553667 5 C py 223 -4.281024 9 C s 196 3.879658 8 C py Vector 288 Occ=0.000000D+00 E= 1.709918D+00 MO Center= 1.8D-01, -8.7D-01, -3.9D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.401573 5 C s 426 -6.242705 16 N s 196 4.562151 8 C py 287 -4.382489 11 C py 225 -4.216955 9 C py 536 -4.180559 22 H s 103 4.030394 4 C py 224 4.005155 9 C px 254 -3.935292 10 C py 194 3.493811 8 C s Vector 289 Occ=0.000000D+00 E= 1.714430D+00 MO Center= -4.0D-01, -5.1D-01, -3.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.318827 5 C s 98 7.837169 4 C px 281 -7.546841 11 C s 128 -6.029940 5 C py 310 -5.888920 12 N s 223 5.528083 9 C s 169 -4.283538 7 C s 148 -4.166506 6 H s 99 -4.080082 4 C py 100 3.688471 4 C pz Vector 290 Occ=0.000000D+00 E= 1.723610D+00 MO Center= 1.6D-01, -5.3D-02, -1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.831929 5 C s 223 12.323931 9 C s 194 -11.316622 8 C s 252 -9.521456 10 C s 97 -9.447079 4 C s 165 5.566448 7 C s 281 5.348931 11 C s 127 4.294522 5 C px 310 -3.874437 12 N s 129 3.601180 5 C pz Vector 291 Occ=0.000000D+00 E= 1.733712D+00 MO Center= -4.8D-01, -9.0D-02, -2.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 19.418680 9 C s 252 -14.367191 10 C s 225 -13.201888 9 C py 194 -9.544991 8 C s 426 -9.244258 16 N s 196 8.822014 8 C py 253 7.294656 10 C px 397 7.090747 15 O s 254 -6.046206 10 C py 126 -4.894904 5 C s Vector 292 Occ=0.000000D+00 E= 1.759442D+00 MO Center= -3.9D-01, -3.2D-01, -7.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 11.497634 10 C s 98 -8.508182 4 C px 283 -7.637134 11 C py 126 -6.308713 5 C s 282 -6.240454 11 C px 99 6.108121 4 C py 254 -5.993736 10 C py 128 4.750210 5 C py 97 4.456242 4 C s 169 4.337562 7 C s Vector 293 Occ=0.000000D+00 E= 1.774881D+00 MO Center= 1.0D+00, -6.4D-01, 3.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.208790 11 C s 254 9.052413 10 C py 224 -8.874822 9 C px 194 -8.622625 8 C s 310 -6.914183 12 N s 253 6.117792 10 C px 252 -5.755079 10 C s 283 5.607302 11 C py 195 -4.809207 8 C px 169 4.525434 7 C s Vector 294 Occ=0.000000D+00 E= 1.778732D+00 MO Center= -3.8D-01, 2.7D-01, -4.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -8.323079 9 C s 195 7.919982 8 C px 224 6.487231 9 C px 98 -4.317543 4 C px 197 3.776147 8 C pz 39 -3.533066 2 N s 43 3.350719 2 N s 97 3.144126 4 C s 310 3.137017 12 N s 430 3.015999 16 N s Vector 295 Occ=0.000000D+00 E= 1.792378D+00 MO Center= 9.1D-02, 2.0D-01, -1.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 18.207354 9 C s 194 -15.361699 8 C s 126 11.577268 5 C s 253 10.738479 10 C px 225 -10.509862 9 C py 310 -9.017939 12 N s 196 7.945523 8 C py 397 6.485737 15 O s 252 -6.326179 10 C s 224 -4.439736 9 C px Vector 296 Occ=0.000000D+00 E= 1.800145D+00 MO Center= -9.6D-01, -2.9D-01, -6.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.373630 5 C s 281 -7.462401 11 C s 131 6.756759 5 C px 252 5.194760 10 C s 97 5.102178 4 C s 223 -4.704430 9 C s 122 -4.183573 5 C s 127 3.906509 5 C px 39 -3.744307 2 N s 194 3.762759 8 C s Vector 297 Occ=0.000000D+00 E= 1.815554D+00 MO Center= -2.0D-02, -6.9D-02, -3.0D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.897744 5 C s 97 -9.776967 4 C s 223 9.195355 9 C s 195 -7.831291 8 C px 281 7.673753 11 C s 252 -7.298254 10 C s 310 -6.140707 12 N s 426 -6.014721 16 N s 127 5.579444 5 C px 224 -5.417719 9 C px Vector 298 Occ=0.000000D+00 E= 1.830077D+00 MO Center= -2.6D-01, 2.8D-01, -3.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.653047 11 C s 430 6.241870 16 N s 224 -5.046794 9 C px 39 -4.511422 2 N s 196 -4.424435 8 C py 199 4.133169 8 C px 97 -3.997595 4 C s 99 -3.986096 4 C py 310 -3.913727 12 N s 253 3.808718 10 C px Vector 299 Occ=0.000000D+00 E= 1.834329D+00 MO Center= 7.2D-01, 5.4D-01, 3.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.270361 5 C s 224 5.904221 9 C px 196 5.713164 8 C py 430 -5.708454 16 N s 194 5.521881 8 C s 165 -4.436040 7 C s 427 -4.282161 16 N px 195 3.961643 8 C px 97 -3.753365 4 C s 223 -3.752947 9 C s Vector 300 Occ=0.000000D+00 E= 1.863320D+00 MO Center= -4.8D-01, -1.8D-01, -5.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 11.740689 7 C s 126 -7.558538 5 C s 161 -4.933944 7 C s 97 -4.252523 4 C s 43 4.154892 2 N s 169 3.850259 7 C s 182 -3.714253 7 C dyy 179 -3.538249 7 C dxx 122 3.411366 5 C s 102 3.324835 4 C px Vector 301 Occ=0.000000D+00 E= 1.877154D+00 MO Center= -8.9D-02, -8.7D-01, -2.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.740268 5 C s 165 -8.678741 7 C s 223 -7.772163 9 C s 252 7.383671 10 C s 97 5.343073 4 C s 194 4.380390 8 C s 122 -4.165468 5 C s 43 -3.527539 2 N s 161 3.454192 7 C s 41 -3.410895 2 N py Vector 302 Occ=0.000000D+00 E= 1.905945D+00 MO Center= -2.0D-01, 6.2D-01, -1.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.101139 9 C s 195 -8.746808 8 C px 194 -6.170645 8 C s 224 -5.116710 9 C px 128 -4.346726 5 C py 426 -4.346041 16 N s 225 -3.476491 9 C py 428 3.080122 16 N py 226 -3.058033 9 C pz 197 -3.015334 8 C pz Vector 303 Occ=0.000000D+00 E= 1.918941D+00 MO Center= 4.1D-01, 1.4D-01, 2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 6.220018 10 C px 314 -5.347732 12 N s 165 -5.267077 7 C s 426 5.063990 16 N s 194 -4.803505 8 C s 428 -3.802893 16 N py 161 3.607474 7 C s 196 -3.521125 8 C py 39 3.391553 2 N s 281 3.308453 11 C s Vector 304 Occ=0.000000D+00 E= 1.928119D+00 MO Center= 8.6D-01, -1.6D-02, 2.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.538523 5 C s 310 -7.133422 12 N s 426 5.356455 16 N s 165 -4.828222 7 C s 195 4.377316 8 C px 196 -3.798148 8 C py 428 -3.573767 16 N py 314 3.227364 12 N s 122 -3.093142 5 C s 225 3.069075 9 C py Vector 305 Occ=0.000000D+00 E= 1.960817D+00 MO Center= 1.5D-01, -1.2D+00, -7.7D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 11.473546 12 N s 223 -9.987221 9 C s 194 9.022207 8 C s 253 -8.921202 10 C px 99 -8.519616 4 C py 39 -7.460261 2 N s 314 -6.479735 12 N s 225 5.498008 9 C py 252 5.421391 10 C s 97 5.264093 4 C s Vector 306 Occ=0.000000D+00 E= 1.963190D+00 MO Center= 1.4D+00, 1.2D-01, 4.4D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.915189 11 C s 252 -9.569909 10 C s 223 9.496894 9 C s 194 -8.604354 8 C s 253 6.678048 10 C px 224 -5.610909 9 C px 97 -5.297339 4 C s 283 4.536297 11 C py 225 -4.275812 9 C py 254 3.710672 10 C py Vector 307 Occ=0.000000D+00 E= 1.995842D+00 MO Center= -1.4D-01, 4.2D-01, 6.2D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.525271 9 C s 196 9.715884 8 C py 426 -8.921103 16 N s 195 -7.125122 8 C px 225 -6.573795 9 C py 252 -6.573097 10 C s 39 5.369883 2 N s 194 -5.098677 8 C s 428 5.059248 16 N py 314 -4.899543 12 N s Vector 308 Occ=0.000000D+00 E= 2.019165D+00 MO Center= -9.4D-01, -1.0D+00, -4.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.727674 5 C s 39 5.696954 2 N s 426 -5.641250 16 N s 165 -5.607177 7 C s 281 -4.807755 11 C s 196 4.158870 8 C py 314 -3.688515 12 N s 41 3.508899 2 N py 128 3.501514 5 C py 254 -3.451284 10 C py Vector 309 Occ=0.000000D+00 E= 2.034306D+00 MO Center= -6.0D-01, 1.1D+00, -8.9D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 18.240562 16 N s 430 -7.692168 16 N s 196 -7.053307 8 C py 281 -6.150658 11 C s 223 -6.099784 9 C s 252 5.779166 10 C s 39 -4.779731 2 N s 225 4.297598 9 C py 422 -4.201574 16 N s 98 3.752590 4 C px Vector 310 Occ=0.000000D+00 E= 2.042142D+00 MO Center= -2.9D-01, 1.1D-01, -2.9D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.260180 2 N s 310 -8.768042 12 N s 223 6.644132 9 C s 126 -6.054514 5 C s 194 -5.044865 8 C s 43 -4.638783 2 N s 314 4.637008 12 N s 99 4.323268 4 C py 253 4.340219 10 C px 41 4.232039 2 N py Vector 311 Occ=0.000000D+00 E= 2.053207D+00 MO Center= -7.4D-01, -1.4D+00, -2.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 17.307302 2 N s 43 -8.309005 2 N s 99 6.819558 4 C py 195 5.166895 8 C px 426 4.907241 16 N s 169 -4.845953 7 C s 223 -4.324643 9 C s 283 -4.069684 11 C py 35 -3.876550 2 N s 224 3.694783 9 C px Vector 312 Occ=0.000000D+00 E= 2.065901D+00 MO Center= -8.7D-01, -4.0D-01, -2.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 7.896506 5 C py 98 -7.604920 4 C px 39 -6.995602 2 N s 43 4.790067 2 N s 41 -4.028921 2 N py 97 3.850889 4 C s 68 3.692939 3 O s 99 3.653156 4 C py 114 3.361069 4 C dyy 100 -3.113315 4 C pz Vector 313 Occ=0.000000D+00 E= 2.084631D+00 MO Center= -7.5D-01, 7.0D-01, -2.1D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -10.632786 9 C s 195 10.398104 8 C px 128 7.276450 5 C py 126 6.773560 5 C s 196 6.505587 8 C py 224 6.086696 9 C px 197 5.555110 8 C pz 39 -4.991592 2 N s 427 -4.093886 16 N px 97 3.786056 4 C s Vector 314 Occ=0.000000D+00 E= 2.092545D+00 MO Center= -2.9D-01, 8.2D-01, 9.0D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 9.561968 16 N s 128 6.563449 5 C py 39 -5.758969 2 N s 195 5.137681 8 C px 97 3.678247 4 C s 194 -3.528384 8 C s 430 -3.036193 16 N s 126 -2.869563 5 C s 43 2.520646 2 N s 132 2.522690 5 C py Vector 315 Occ=0.000000D+00 E= 2.108505D+00 MO Center= 4.1D-03, 1.3D-02, 5.3D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.660059 11 C s 98 -11.883102 4 C px 194 -8.653054 8 C s 128 7.009885 5 C py 252 -6.700512 10 C s 223 6.460443 9 C s 282 -5.683172 11 C px 253 4.811568 10 C px 225 -4.657925 9 C py 100 -4.630983 4 C pz Vector 316 Occ=0.000000D+00 E= 2.129929D+00 MO Center= 5.7D-01, -3.3D-01, 2.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.365087 5 C s 223 -5.638112 9 C s 195 4.411614 8 C px 254 2.540460 10 C py 281 2.512882 11 C s 112 2.441883 4 C dxy 237 -2.441667 9 C dxx 310 -2.432267 12 N s 197 2.370868 8 C pz 127 2.299075 5 C px Vector 317 Occ=0.000000D+00 E= 2.136369D+00 MO Center= 3.4D-01, 4.1D-01, 2.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.390202 16 N s 39 5.261194 2 N s 252 -5.118366 10 C s 281 4.938541 11 C s 430 -4.853060 16 N s 126 -4.806732 5 C s 194 -4.678280 8 C s 253 4.447376 10 C px 223 4.243721 9 C s 225 -4.180192 9 C py Vector 318 Occ=0.000000D+00 E= 2.172361D+00 MO Center= 2.6D-02, 5.3D-01, 2.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.535909 5 C s 281 -7.817216 11 C s 254 -6.338763 10 C py 169 6.104106 7 C s 196 5.233354 8 C py 43 4.642392 2 N s 224 3.892478 9 C px 128 3.774618 5 C py 130 -3.512465 5 C s 133 3.408462 5 C pz Vector 319 Occ=0.000000D+00 E= 2.188886D+00 MO Center= -3.6D-01, -1.7D-01, -2.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.367797 5 C s 97 -7.992620 4 C s 196 7.531685 8 C py 310 7.460121 12 N s 99 -7.244019 4 C py 127 6.948175 5 C px 169 6.159304 7 C s 194 -4.657627 8 C s 129 4.578344 5 C pz 209 -3.347920 8 C dxy Vector 320 Occ=0.000000D+00 E= 2.226067D+00 MO Center= -5.3D-01, -1.9D+00, -2.6D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.550594 9 C s 126 4.344942 5 C s 194 -4.211788 8 C s 195 -4.033706 8 C px 281 -3.782754 11 C s 426 -3.721453 16 N s 112 -3.008013 4 C dxy 97 2.867636 4 C s 296 -2.710153 11 C dxy 196 2.629823 8 C py Vector 321 Occ=0.000000D+00 E= 2.255434D+00 MO Center= 5.7D-01, 6.6D-01, 4.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.003520 11 C s 254 5.059434 10 C py 252 -4.592674 10 C s 223 -3.805022 9 C s 283 3.679594 11 C py 97 -3.610867 4 C s 98 -3.326329 4 C px 99 -2.388590 4 C py 295 2.099335 11 C dxx 368 1.923214 14 O s Vector 322 Occ=0.000000D+00 E= 2.264829D+00 MO Center= 2.7D-01, -5.3D-01, 1.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.307749 11 C s 310 -5.133508 12 N s 97 -4.671948 4 C s 253 4.585058 10 C px 252 -4.388686 10 C s 296 3.858878 11 C dxy 535 3.592337 22 H s 223 2.714321 9 C s 98 -2.619462 4 C px 430 -2.613521 16 N s Vector 323 Occ=0.000000D+00 E= 2.298488D+00 MO Center= 1.6D-01, 9.4D-01, 3.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 13.293011 16 N s 223 -5.725388 9 C s 196 -5.509948 8 C py 225 4.856383 9 C py 401 -4.322671 15 O s 126 -4.016179 5 C s 296 3.650647 11 C dxy 252 3.415285 10 C s 535 3.326525 22 H s 422 -2.996897 16 N s Vector 324 Occ=0.000000D+00 E= 2.333170D+00 MO Center= 9.1D-02, 5.2D-01, 2.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.009792 2 N s 281 -4.012292 11 C s 126 -3.860460 5 C s 238 -3.571605 9 C dxy 99 3.270531 4 C py 223 3.098073 9 C s 314 2.785006 12 N s 254 -2.611867 10 C py 252 2.460430 10 C s 209 -2.405433 8 C dxy Vector 325 Occ=0.000000D+00 E= 2.361828D+00 MO Center= 2.7D-01, 4.3D-01, 3.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.386985 12 N s 43 -3.462553 2 N s 426 3.424638 16 N s 535 -3.144395 22 H s 39 -2.828812 2 N s 225 2.834858 9 C py 298 2.563345 11 C dyy 455 -2.336750 17 O s 296 -2.261540 11 C dxy 72 2.209968 3 O s Vector 326 Occ=0.000000D+00 E= 2.367739D+00 MO Center= -3.5D-01, -4.9D-01, -3.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.725210 12 N s 39 -2.627126 2 N s 169 -2.257742 7 C s 252 -2.206160 10 C s 126 2.158985 5 C s 329 -1.902656 12 N dzz 281 1.553965 11 C s 97 -1.456625 4 C s 102 -1.454253 4 C px 130 1.437437 5 C s Vector 327 Occ=0.000000D+00 E= 2.391824D+00 MO Center= 1.5D+00, -4.7D-01, 6.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.733572 12 N s 310 5.057228 12 N s 257 -4.879257 10 C px 535 4.357808 22 H s 266 3.510146 10 C dxx 298 -3.518368 11 C dyy 296 3.467206 11 C dxy 324 -3.430067 12 N dxx 372 -3.435264 14 O s 281 3.141077 11 C s Vector 328 Occ=0.000000D+00 E= 2.410410D+00 MO Center= 1.7D-01, 5.3D-01, 3.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.256829 2 N s 223 4.725284 9 C s 252 -3.517425 10 C s 426 3.172149 16 N s 253 3.033393 10 C px 238 -2.993555 9 C dxy 99 2.938492 4 C py 126 -2.799092 5 C s 209 -2.784529 8 C dxy 281 2.719151 11 C s Vector 329 Occ=0.000000D+00 E= 2.420528D+00 MO Center= 4.6D-01, 5.2D-01, 3.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.580795 16 N s 225 3.740648 9 C py 254 3.588714 10 C py 196 -3.420003 8 C py 267 -3.099278 10 C dxy 440 -2.467214 16 N dxx 401 -2.358476 15 O s 397 -2.216825 15 O s 310 2.101051 12 N s 325 -1.893549 12 N dxy Vector 330 Occ=0.000000D+00 E= 2.435522D+00 MO Center= 5.1D-01, -3.3D-01, 2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.507676 10 C s 281 -4.395002 11 C s 314 3.866395 12 N s 43 -3.115000 2 N s 257 -2.322201 10 C px 223 -2.291925 9 C s 535 -2.240515 22 H s 298 2.145860 11 C dyy 225 2.062459 9 C py 253 -1.990946 10 C px Vector 331 Occ=0.000000D+00 E= 2.459807D+00 MO Center= 2.0D-02, 8.1D-01, 3.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.059553 12 N s 397 -5.510180 15 O s 430 -3.390968 16 N s 455 -3.297929 17 O s 257 -2.966741 10 C px 225 2.922054 9 C py 252 2.719728 10 C s 39 2.628580 2 N s 238 2.591573 9 C dxy 209 2.328852 8 C dxy Vector 332 Occ=0.000000D+00 E= 2.502542D+00 MO Center= 9.9D-01, 1.7D+00, 7.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 11.354141 15 O s 545 -6.578495 23 H s 398 -5.122916 15 O px 223 -3.767665 9 C s 252 -2.653439 10 C s 267 -2.661362 10 C dxy 225 -2.415614 9 C py 339 -2.405676 13 O s 426 -2.290245 16 N s 240 -2.203015 9 C dyy Vector 333 Occ=0.000000D+00 E= 2.565079D+00 MO Center= 2.3D-01, 1.1D+00, 3.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 9.644540 15 O s 225 -7.853949 9 C py 194 -7.483179 8 C s 126 6.085390 5 C s 252 -5.951582 10 C s 310 -5.750586 12 N s 253 5.466473 10 C px 196 5.417158 8 C py 281 5.173128 11 C s 224 -5.015870 9 C px Vector 334 Occ=0.000000D+00 E= 2.609003D+00 MO Center= 1.5D+00, 1.9D-01, 8.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -5.904744 12 N s 252 5.836584 10 C s 397 -5.408242 15 O s 368 -4.837281 14 O s 219 3.799334 9 C s 339 -3.609556 13 O s 269 -3.560765 10 C dyy 296 3.280454 11 C dxy 225 3.253596 9 C py 248 -3.060197 10 C s Vector 335 Occ=0.000000D+00 E= 2.630205D+00 MO Center= 7.6D-01, 1.0D+00, 6.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.018566 16 N s 455 5.218456 17 O s 397 5.134875 15 O s 257 4.588665 10 C px 314 -4.192035 12 N s 426 -3.969301 16 N s 126 -3.940252 5 C s 368 -3.728573 14 O s 97 3.574424 4 C s 199 3.510225 8 C px Vector 336 Occ=0.000000D+00 E= 2.644605D+00 MO Center= -9.0D-01, -1.4D+00, -3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.819994 2 N s 169 -5.718739 7 C s 10 -5.539792 1 O s 68 -5.323902 3 O s 43 -5.214498 2 N s 430 -3.620068 16 N s 484 -3.626743 18 O s 130 2.821393 5 C s 426 2.729349 16 N s 69 -2.670574 3 O px Vector 337 Occ=0.000000D+00 E= 2.657138D+00 MO Center= -7.2D-01, 4.0D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 -5.839235 17 O s 430 -5.717672 16 N s 43 5.534452 2 N s 426 4.721079 16 N s 68 4.665408 3 O s 368 -3.644683 14 O s 428 3.387879 16 N py 484 -3.351512 18 O s 314 -3.265785 12 N s 39 -2.979637 2 N s Vector 338 Occ=0.000000D+00 E= 2.669617D+00 MO Center= 2.0D+00, -4.2D-01, 5.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 7.395178 13 O s 10 -5.030380 1 O s 368 -4.396752 14 O s 313 3.864880 12 N pz 312 -3.393194 12 N py 372 -3.383957 14 O s 169 3.077967 7 C s 41 -3.026177 2 N py 340 -2.955540 13 O px 397 2.872912 15 O s Vector 339 Occ=0.000000D+00 E= 2.686719D+00 MO Center= -1.6D+00, 1.5D+00, -1.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.100040 9 C s 484 7.930512 18 O s 195 -6.772601 8 C px 455 -6.126688 17 O s 427 5.938659 16 N px 428 4.723232 16 N py 485 4.172048 18 O px 426 -4.151072 16 N s 128 -3.777855 5 C py 39 3.752095 2 N s Vector 340 Occ=0.000000D+00 E= 2.700831D+00 MO Center= -8.9D-01, -2.0D+00, -3.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -7.390920 3 O s 10 7.336489 1 O s 40 -7.046281 2 N px 281 -6.461099 11 C s 98 6.325728 4 C px 41 3.810071 2 N py 69 -3.686565 3 O px 339 3.503968 13 O s 12 3.407213 1 O py 484 -3.293702 18 O s Vector 341 Occ=0.000000D+00 E= 2.711535D+00 MO Center= 2.0D-01, 6.1D-01, 2.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 3.432746 9 C dxy 209 3.301388 8 C dxy 545 -3.218181 23 H s 428 -3.101002 16 N py 126 2.956305 5 C s 455 2.826156 17 O s 546 2.794692 23 H s 339 -2.744851 13 O s 112 2.704782 4 C dxy 484 -2.692002 18 O s Vector 342 Occ=0.000000D+00 E= 2.748433D+00 MO Center= 2.6D+00, -1.4D-01, 1.0D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 9.243839 12 N s 223 -6.118960 9 C s 368 4.918914 14 O s 257 -4.871608 10 C px 194 4.033814 8 C s 343 -3.962420 13 O s 252 3.921297 10 C s 224 3.478597 9 C px 253 -3.479931 10 C px 397 -3.229126 15 O s Vector 343 Occ=0.000000D+00 E= 2.768776D+00 MO Center= -2.2D-01, 5.0D-01, 1.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.801249 16 N s 194 -5.253771 8 C s 296 -4.972662 11 C dxy 535 -3.915051 22 H s 112 -3.861003 4 C dxy 426 3.101574 16 N s 43 -2.926434 2 N s 459 -2.849047 17 O s 41 2.727528 2 N py 169 -2.673735 7 C s Vector 344 Occ=0.000000D+00 E= 2.805713D+00 MO Center= -3.5D-01, -9.6D-02, -5.9D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 4.689328 16 N s 169 -3.777379 7 C s 252 3.468978 10 C s 397 -3.484020 15 O s 281 -3.143580 11 C s 39 3.035893 2 N s 112 2.896199 4 C dxy 296 2.803683 11 C dxy 122 2.628540 5 C s 126 -2.625035 5 C s Vector 345 Occ=0.000000D+00 E= 2.830224D+00 MO Center= -1.0D+00, -1.1D+00, -3.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.036514 2 N s 430 -6.610538 16 N s 223 5.717801 9 C s 39 5.228674 2 N s 426 -4.807791 16 N s 72 -3.650631 3 O s 281 -3.405455 11 C s 128 -3.324006 5 C py 195 -3.258976 8 C px 488 3.162280 18 O s Vector 346 Occ=0.000000D+00 E= 2.878623D+00 MO Center= -4.0D-01, 8.9D-01, -7.3D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 5.216355 15 O s 401 -3.823193 15 O s 169 3.705354 7 C s 238 -3.721893 9 C dxy 546 3.635110 23 H s 545 -3.595200 23 H s 426 -3.392545 16 N s 224 3.066292 9 C px 195 2.902532 8 C px 209 -2.740149 8 C dxy Vector 347 Occ=0.000000D+00 E= 2.916396D+00 MO Center= -1.1D+00, 1.9D-01, -6.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.414570 7 C s 43 7.667591 2 N s 430 6.812728 16 N s 133 5.677594 5 C pz 130 -5.571839 5 C s 102 4.410428 4 C px 199 4.081606 8 C px 397 -3.642409 15 O s 426 3.541000 16 N s 72 -3.340283 3 O s Vector 348 Occ=0.000000D+00 E= 2.971431D+00 MO Center= -6.2D-01, -2.7D-01, -1.1D+00, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.145207 5 C s 281 -10.980722 11 C s 98 8.124184 4 C px 195 6.312056 8 C px 223 -5.811489 9 C s 169 -5.608833 7 C s 39 4.720421 2 N s 43 -4.518256 2 N s 282 4.230778 11 C px 430 -4.102148 16 N s Vector 349 Occ=0.000000D+00 E= 2.995257D+00 MO Center= 9.7D-02, -1.3D-01, -2.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.830305 5 C s 194 -4.826060 8 C s 169 -3.733014 7 C s 130 2.413928 5 C s 122 -2.340356 5 C s 43 -2.319277 2 N s 238 2.308495 9 C dxy 195 2.271060 8 C px 430 -2.136519 16 N s 282 2.052594 11 C px Vector 350 Occ=0.000000D+00 E= 3.004130D+00 MO Center= -7.4D-01, 1.5D-01, -9.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.546857 5 C s 223 -4.291205 9 C s 169 2.976889 7 C s 196 2.052983 8 C py 99 -2.005811 4 C py 165 -2.013042 7 C s 257 1.947153 10 C px 459 1.894272 17 O s 39 -1.741957 2 N s 505 1.745710 19 H s Vector 351 Occ=0.000000D+00 E= 3.028318D+00 MO Center= 7.2D-02, 1.6D+00, 1.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 -4.612210 23 H s 223 4.485031 9 C s 430 4.197572 16 N s 126 -4.070154 5 C s 128 3.503527 5 C py 488 -2.949506 18 O s 97 2.872442 4 C s 99 2.786964 4 C py 254 -2.666045 10 C py 169 2.523712 7 C s Vector 352 Occ=0.000000D+00 E= 3.047045D+00 MO Center= -6.9D-01, 2.1D-01, -1.0D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.132646 4 C s 132 -4.724827 5 C py 126 -4.118675 5 C s 194 -4.019798 8 C s 128 3.178572 5 C py 525 -3.051087 21 H s 72 3.007539 3 O s 200 2.934394 8 C py 44 2.846631 2 N px 43 -2.631290 2 N s Vector 353 Occ=0.000000D+00 E= 3.061311D+00 MO Center= -1.8D-02, 2.8D-01, 2.4D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.937391 5 C s 314 -3.189889 12 N s 97 -2.586525 4 C s 372 2.534566 14 O s 99 -2.259218 4 C py 281 2.073625 11 C s 252 -1.791991 10 C s 283 1.669281 11 C py 430 1.544724 16 N s 426 -1.469225 16 N s Vector 354 Occ=0.000000D+00 E= 3.096512D+00 MO Center= 5.0D-01, -2.2D-01, 3.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.048383 5 C s 223 3.975841 9 C s 194 -3.624127 8 C s 252 -3.337023 10 C s 128 2.726248 5 C py 314 2.567669 12 N s 225 -2.536932 9 C py 254 -2.422114 10 C py 196 2.307912 8 C py 165 -2.237647 7 C s Vector 355 Occ=0.000000D+00 E= 3.181782D+00 MO Center= 2.2D-01, -9.2D-02, -2.0D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.347458 9 C s 281 4.081905 11 C s 252 -3.964304 10 C s 97 -3.834983 4 C s 14 -2.982554 1 O s 253 2.564908 10 C px 43 2.286808 2 N s 282 -2.036345 11 C px 128 -1.942980 5 C py 397 1.905107 15 O s Vector 356 Occ=0.000000D+00 E= 3.205705D+00 MO Center= -1.0D-01, -7.1D-01, -6.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.426929 11 C s 97 -8.237557 4 C s 252 -6.708821 10 C s 194 -5.608832 8 C s 126 4.259974 5 C s 283 4.079747 11 C py 223 4.020585 9 C s 253 3.949774 10 C px 277 -3.704792 11 C s 535 3.658902 22 H s Vector 357 Occ=0.000000D+00 E= 3.214210D+00 MO Center= 3.6D-01, -5.0D-02, 8.9D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.993274 9 C s 97 -3.557262 4 C s 254 -2.816242 10 C py 14 -2.779307 1 O s 43 2.493726 2 N s 126 2.364713 5 C s 194 -2.301547 8 C s 253 1.920702 10 C px 225 -1.850712 9 C py 313 1.767135 12 N pz Vector 358 Occ=0.000000D+00 E= 3.250093D+00 MO Center= -9.8D-01, -6.5D-03, -7.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.709311 5 C s 281 5.716239 11 C s 97 -4.807338 4 C s 194 -4.730475 8 C s 252 -3.759095 10 C s 147 -3.305151 6 H s 488 2.985802 18 O s 72 2.921351 3 O s 283 2.715031 11 C py 253 2.606035 10 C px Vector 359 Occ=0.000000D+00 E= 3.288892D+00 MO Center= 7.4D-01, -1.1D-01, -1.0D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.852907 12 N s 372 -5.131008 14 O s 339 4.384066 13 O s 368 4.340862 14 O s 281 -4.065117 11 C s 343 -3.483952 13 O s 43 -3.444806 2 N s 126 3.234064 5 C s 127 2.685489 5 C px 223 -2.570147 9 C s Vector 360 Occ=0.000000D+00 E= 3.293253D+00 MO Center= -1.2D-01, -3.3D-01, -6.1D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.832517 11 C s 147 -4.291718 6 H s 127 -4.152670 5 C px 252 -3.745934 10 C s 165 -3.306948 7 C s 515 2.733973 20 H s 343 -2.690264 13 O s 339 2.646908 13 O s 314 2.560854 12 N s 223 2.457109 9 C s Vector 361 Occ=0.000000D+00 E= 3.308364D+00 MO Center= -1.9D-01, 3.7D-01, -4.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.907139 16 N s 314 -4.802722 12 N s 459 -3.994651 17 O s 343 3.969426 13 O s 488 -3.598176 18 O s 72 3.513996 3 O s 455 3.308362 17 O s 200 -3.116525 8 C py 223 3.028326 9 C s 484 2.763851 18 O s Vector 362 Occ=0.000000D+00 E= 3.323699D+00 MO Center= -2.6D-01, -6.7D-01, -6.7D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.746020 2 N s 314 -5.777914 12 N s 430 4.316118 16 N s 10 4.083043 1 O s 14 -4.054090 1 O s 257 3.996137 10 C px 372 3.946028 14 O s 72 -3.662994 3 O s 488 -3.529511 18 O s 199 3.509687 8 C px Vector 363 Occ=0.000000D+00 E= 3.343997D+00 MO Center= -5.3D-01, 6.2D-01, -6.9D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.559534 16 N s 455 5.372263 17 O s 459 -5.015015 17 O s 126 3.197021 5 C s 339 3.157191 13 O s 343 -2.473608 13 O s 488 -2.479358 18 O s 128 2.017958 5 C py 199 1.909860 8 C px 43 -1.579678 2 N s Vector 364 Occ=0.000000D+00 E= 3.353721D+00 MO Center= 2.8D+00, -1.9D-01, 1.2D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -12.109300 14 O s 343 11.798889 13 O s 368 10.513063 14 O s 339 -9.436736 13 O s 317 6.402306 12 N pz 316 -5.477991 12 N py 223 -4.429895 9 C s 397 -3.953009 15 O s 252 3.077829 10 C s 225 2.845185 9 C py Vector 365 Occ=0.000000D+00 E= 3.380766D+00 MO Center= -8.0D-01, 8.2D-02, -4.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.494739 2 N s 459 -9.235138 17 O s 455 8.008082 17 O s 430 7.419565 16 N s 14 -7.161490 1 O s 10 6.388832 1 O s 281 -4.303061 11 C s 223 -3.929330 9 C s 252 3.679848 10 C s 432 3.352844 16 N py Vector 366 Occ=0.000000D+00 E= 3.389690D+00 MO Center= -1.4D+00, -1.6D+00, -5.6D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 13.363779 3 O s 68 -10.347650 3 O s 14 -7.908675 1 O s 44 7.600730 2 N px 10 5.214493 1 O s 43 -5.197136 2 N s 484 5.167544 18 O s 488 -4.554187 18 O s 128 -3.505458 5 C py 46 3.234118 2 N pz Vector 367 Occ=0.000000D+00 E= 3.399718D+00 MO Center= -1.0D+00, 8.6D-01, -2.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 12.460175 18 O s 484 -9.397191 18 O s 430 -5.929866 16 N s 431 5.952949 16 N px 459 -5.871819 17 O s 14 -3.698370 1 O s 455 3.580100 17 O s 432 3.498066 16 N py 397 -3.229843 15 O s 281 -2.893562 11 C s Vector 368 Occ=0.000000D+00 E= 3.410254D+00 MO Center= 3.7D-01, -2.7D-01, 8.1D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.698324 3 O s 68 -5.793371 3 O s 43 -5.311388 2 N s 488 4.341060 18 O s 44 3.860786 2 N px 339 -3.730345 13 O s 314 -3.519080 12 N s 459 -3.349562 17 O s 223 3.123779 9 C s 281 3.137593 11 C s Vector 369 Occ=0.000000D+00 E= 3.417018D+00 MO Center= -2.5D-01, -4.5D-01, -7.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.841054 17 O s 14 -7.413695 1 O s 455 -7.112993 17 O s 10 5.968751 1 O s 488 -5.186902 18 O s 132 -4.851269 5 C py 432 -4.712101 16 N py 430 -4.512215 16 N s 431 -4.131905 16 N px 200 3.421494 8 C py Vector 370 Occ=0.000000D+00 E= 3.432324D+00 MO Center= 1.9D-01, -8.8D-01, -9.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.217327 1 O s 281 7.487937 11 C s 43 -6.627529 2 N s 10 -6.142752 1 O s 126 3.990498 5 C s 103 -3.739934 4 C py 44 -3.710106 2 N px 132 3.619836 5 C py 223 3.383631 9 C s 45 3.183052 2 N py Vector 371 Occ=0.000000D+00 E= 3.445129D+00 MO Center= 1.6D-01, 8.8D-01, 1.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.104515 5 C s 194 -9.098921 8 C s 397 8.198789 15 O s 459 -7.328601 17 O s 455 5.351448 17 O s 281 5.206105 11 C s 252 -5.038877 10 C s 488 4.349295 18 O s 72 3.818002 3 O s 225 -3.808450 9 C py Vector 372 Occ=0.000000D+00 E= 3.455763D+00 MO Center= 2.5D-01, -1.8D-01, 7.3D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 8.364866 10 C s 126 -6.363875 5 C s 196 -5.571373 8 C py 223 -5.316827 9 C s 225 5.102767 9 C py 194 4.748762 8 C s 397 -4.597431 15 O s 97 4.568157 4 C s 281 -4.578603 11 C s 253 -3.884217 10 C px Vector 373 Occ=0.000000D+00 E= 3.480622D+00 MO Center= -2.7D-01, -2.2D-01, -3.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.062562 16 N s 281 6.255527 11 C s 194 -6.120128 8 C s 397 5.968085 15 O s 252 -4.801182 10 C s 488 -4.631633 18 O s 165 4.473104 7 C s 484 4.006591 18 O s 225 -3.581508 9 C py 126 -3.168476 5 C s Vector 374 Occ=0.000000D+00 E= 3.488842D+00 MO Center= -2.1D-02, 2.9D-01, -2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -5.282779 9 C s 97 4.896600 4 C s 252 4.452670 10 C s 126 -4.337937 5 C s 99 3.815842 4 C py 397 -3.448222 15 O s 43 -3.189311 2 N s 224 3.103329 9 C px 430 3.049295 16 N s 283 -2.865927 11 C py Vector 375 Occ=0.000000D+00 E= 3.504259D+00 MO Center= -4.8D-01, 1.6D-01, -3.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 5.920921 15 O s 194 -5.172436 8 C s 196 4.739813 8 C py 426 -4.580249 16 N s 223 4.491193 9 C s 225 -3.906300 9 C py 43 -3.832832 2 N s 195 -3.271211 8 C px 126 3.240745 5 C s 430 -3.235128 16 N s Vector 376 Occ=0.000000D+00 E= 3.527769D+00 MO Center= -1.9D-02, 1.9D-01, -2.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.471578 2 N s 314 4.346810 12 N s 281 -3.839105 11 C s 126 3.686624 5 C s 223 3.505555 9 C s 252 -3.450022 10 C s 397 2.921595 15 O s 196 2.892515 8 C py 225 -2.692359 9 C py 224 2.430397 9 C px Vector 377 Occ=0.000000D+00 E= 3.561022D+00 MO Center= -9.5D-02, -1.7D-01, -3.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.312906 9 C s 165 8.050972 7 C s 169 7.346691 7 C s 281 7.145052 11 C s 252 -5.496619 10 C s 126 -5.463552 5 C s 97 -5.021539 4 C s 194 -4.209107 8 C s 130 -3.688029 5 C s 43 3.629030 2 N s Vector 378 Occ=0.000000D+00 E= 3.568607D+00 MO Center= -3.7D-01, -2.3D-01, -7.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.937511 5 C s 169 -9.551376 7 C s 97 -7.828681 4 C s 165 -7.316903 7 C s 252 -5.255604 10 C s 281 5.255203 11 C s 194 -4.817521 8 C s 253 4.508645 10 C px 283 4.314800 11 C py 130 4.170877 5 C s Vector 379 Occ=0.000000D+00 E= 3.589910D+00 MO Center= 4.5D-01, -2.9D-01, 8.7D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.684388 5 C s 252 -8.428085 10 C s 281 4.581332 11 C s 43 -4.257685 2 N s 283 4.249986 11 C py 99 -4.188784 4 C py 195 3.283536 8 C px 224 3.098853 9 C px 39 -2.550982 2 N s 97 -2.379835 4 C s Vector 380 Occ=0.000000D+00 E= 3.614306D+00 MO Center= -2.2D-01, -1.2D-01, -6.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.388127 5 C s 169 -6.105894 7 C s 430 -5.576675 16 N s 165 -3.603725 7 C s 127 3.390477 5 C px 133 -3.147236 5 C pz 130 2.963994 5 C s 43 -2.822954 2 N s 196 2.821401 8 C py 459 2.825633 17 O s Vector 381 Occ=0.000000D+00 E= 3.631886D+00 MO Center= 3.3D-01, -8.8D-02, 1.3D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 10.882368 10 C s 126 -9.798337 5 C s 281 -5.459985 11 C s 169 5.322318 7 C s 430 4.729101 16 N s 43 4.587933 2 N s 225 4.312050 9 C py 14 -3.463607 1 O s 196 -3.308737 8 C py 253 -3.261803 10 C px Vector 382 Occ=0.000000D+00 E= 3.643960D+00 MO Center= 9.2D-02, 3.0D-01, -1.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.316612 4 C s 194 -4.382667 8 C s 430 4.008571 16 N s 128 3.687606 5 C py 223 -3.510761 9 C s 200 -2.904165 8 C py 99 2.833145 4 C py 165 -2.368953 7 C s 459 -1.999277 17 O s 127 -1.958850 5 C px Vector 383 Occ=0.000000D+00 E= 3.657946D+00 MO Center= 2.3D-01, 1.1D-01, -5.4D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.986531 5 C s 252 -4.307597 10 C s 98 3.665539 4 C px 430 2.944143 16 N s 283 2.395567 11 C py 397 -2.335626 15 O s 223 -2.094177 9 C s 257 -2.007985 10 C px 190 1.858465 8 C s 68 -1.840404 3 O s Vector 384 Occ=0.000000D+00 E= 3.675995D+00 MO Center= -3.4D-01, -3.3D-02, -7.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.387126 9 C s 169 4.347140 7 C s 127 4.125418 5 C px 165 4.073413 7 C s 194 -3.911183 8 C s 314 -3.891975 12 N s 99 -3.789648 4 C py 39 -3.515858 2 N s 97 -3.484494 4 C s 281 3.145102 11 C s Vector 385 Occ=0.000000D+00 E= 3.698801D+00 MO Center= -6.3D-01, -2.1D-01, -8.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.105444 7 C s 98 -3.668943 4 C px 126 -2.995827 5 C s 127 2.990624 5 C px 426 -2.841664 16 N s 283 -2.549317 11 C py 99 2.230804 4 C py 525 2.144339 21 H s 147 2.071675 6 H s 128 2.026305 5 C py Vector 386 Occ=0.000000D+00 E= 3.704598D+00 MO Center= -3.6D-01, 3.7D-02, -4.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 4.171017 8 C py 225 -3.577272 9 C py 397 3.318217 15 O s 194 -2.794195 8 C s 43 2.709510 2 N s 14 -2.224117 1 O s 128 2.038112 5 C py 99 2.005895 4 C py 165 1.927172 7 C s 505 -1.926419 19 H s Vector 387 Occ=0.000000D+00 E= 3.725502D+00 MO Center= 9.0D-03, 5.3D-02, -2.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.826943 4 C s 282 3.087150 11 C px 225 2.951343 9 C py 254 2.679271 10 C py 281 -2.604271 11 C s 253 -2.543785 10 C px 223 -2.430865 9 C s 314 2.376749 12 N s 252 2.047338 10 C s 43 -2.026731 2 N s Vector 388 Occ=0.000000D+00 E= 3.737264D+00 MO Center= -2.5D-01, -2.1D-01, -3.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 6.220967 7 C s 169 6.038756 7 C s 126 3.825140 5 C s 129 3.610068 5 C pz 195 3.113255 8 C px 97 -3.079682 4 C s 281 3.076420 11 C s 147 2.923238 6 H s 130 -2.615713 5 C s 133 2.532424 5 C pz Vector 389 Occ=0.000000D+00 E= 3.752234D+00 MO Center= -4.9D-01, -1.3D-01, -9.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -7.310741 8 C s 126 7.185294 5 C s 127 4.773502 5 C px 97 -4.535479 4 C s 430 3.366225 16 N s 196 3.221402 8 C py 147 3.019961 6 H s 252 -3.017179 10 C s 488 -2.672755 18 O s 128 2.607053 5 C py Vector 390 Occ=0.000000D+00 E= 3.768975D+00 MO Center= -1.6D-01, -2.0D-01, -2.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 5.326228 4 C px 128 -4.944260 5 C py 223 4.571909 9 C s 195 -4.109459 8 C px 283 2.961981 11 C py 282 2.873291 11 C px 99 -2.846848 4 C py 224 -2.585202 9 C px 126 2.570537 5 C s 100 2.389733 4 C pz Vector 391 Occ=0.000000D+00 E= 3.791357D+00 MO Center= -4.2D-01, -2.3D-01, -9.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 2.948352 5 C px 43 2.390490 2 N s 72 -2.201868 3 O s 166 -2.183932 7 C px 223 -2.054409 9 C s 147 1.726690 6 H s 515 1.490277 20 H s 68 1.441317 3 O s 252 1.410609 10 C s 488 -1.362446 18 O s Vector 392 Occ=0.000000D+00 E= 3.797401D+00 MO Center= -3.1D-01, -1.1D-01, -5.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 4.449991 8 C px 281 4.446252 11 C s 128 3.957874 5 C py 126 3.394519 5 C s 426 3.167966 16 N s 252 -3.141365 10 C s 223 -3.085339 9 C s 484 -2.961885 18 O s 397 2.736697 15 O s 253 2.251839 10 C px Vector 393 Occ=0.000000D+00 E= 3.808674D+00 MO Center= -4.6D-01, -2.8D-01, -7.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.356864 10 C s 223 3.267285 9 C s 126 2.738519 5 C s 194 -2.588117 8 C s 68 -2.182847 3 O s 144 2.167741 5 C dyz 97 2.001776 4 C s 225 -1.913607 9 C py 397 1.773685 15 O s 253 1.756214 10 C px Vector 394 Occ=0.000000D+00 E= 3.820650D+00 MO Center= -6.3D-01, 3.7D-01, -4.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -3.900720 9 C s 169 -3.733547 7 C s 97 3.696315 4 C s 128 3.589142 5 C py 126 -3.082319 5 C s 127 -2.586749 5 C px 98 -2.508721 4 C px 253 -2.145811 10 C px 133 -2.060876 5 C pz 165 -2.049915 7 C s Vector 395 Occ=0.000000D+00 E= 3.833499D+00 MO Center= -6.0D-01, 2.1D-01, -6.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.963391 4 C s 223 3.883251 9 C s 194 -3.849910 8 C s 128 3.821231 5 C py 195 -2.846207 8 C px 224 -2.412737 9 C px 99 2.245110 4 C py 196 2.246019 8 C py 535 2.042099 22 H s 43 -1.994989 2 N s Vector 396 Occ=0.000000D+00 E= 3.843070D+00 MO Center= -6.1D-01, -3.5D-01, -6.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.504777 4 C s 281 -4.153743 11 C s 126 -4.106996 5 C s 194 -3.235352 8 C s 525 2.777224 21 H s 128 2.757051 5 C py 252 2.416376 10 C s 430 2.164911 16 N s 283 -2.096149 11 C py 397 -2.028882 15 O s Vector 397 Occ=0.000000D+00 E= 3.868742D+00 MO Center= -4.7D-02, 2.1D-02, -1.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -3.531028 11 C s 252 3.278327 10 C s 397 -3.154611 15 O s 126 2.957846 5 C s 223 -2.911450 9 C s 99 -2.432640 4 C py 535 2.358608 22 H s 430 2.316729 16 N s 459 -2.312936 17 O s 314 2.173035 12 N s Vector 398 Occ=0.000000D+00 E= 3.897961D+00 MO Center= -4.5D-01, 6.2D-01, -4.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.189092 9 C s 252 -6.574819 10 C s 194 -4.649959 8 C s 225 -4.133517 9 C py 169 3.891360 7 C s 126 3.511955 5 C s 397 2.882358 15 O s 195 -2.534375 8 C px 97 2.200473 4 C s 209 2.190402 8 C dxy Vector 399 Occ=0.000000D+00 E= 3.904746D+00 MO Center= -1.6D-01, -3.6D-01, -2.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.133619 9 C s 225 -4.101990 9 C py 97 3.817644 4 C s 194 -3.783968 8 C s 397 3.739654 15 O s 253 3.331369 10 C px 281 -3.065402 11 C s 238 -3.009918 9 C dxy 126 -2.863986 5 C s 314 -2.869808 12 N s Vector 400 Occ=0.000000D+00 E= 3.930035D+00 MO Center= -9.1D-01, -4.8D-01, -5.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.183510 5 C s 194 -9.792948 8 C s 97 -7.961179 4 C s 252 -5.505163 10 C s 223 5.370069 9 C s 165 4.546696 7 C s 196 4.129451 8 C py 99 -3.660167 4 C py 169 -3.523405 7 C s 129 3.274215 5 C pz Vector 401 Occ=0.000000D+00 E= 3.943336D+00 MO Center= -7.2D-01, 3.7D-01, -2.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.138846 9 C s 194 -4.365193 8 C s 126 3.671873 5 C s 225 -2.863411 9 C py 195 -2.545444 8 C px 252 -2.550254 10 C s 314 -2.383918 12 N s 253 2.295536 10 C px 98 2.147259 4 C px 97 -2.116223 4 C s Vector 402 Occ=0.000000D+00 E= 3.962642D+00 MO Center= -2.3D-01, 1.0D+00, 3.9D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.849417 4 C s 126 -3.944498 5 C s 169 3.629883 7 C s 426 -2.379575 16 N s 223 2.282568 9 C s 133 2.236451 5 C pz 195 -2.219451 8 C px 397 2.147696 15 O s 194 2.078386 8 C s 225 -2.084101 9 C py Vector 403 Occ=0.000000D+00 E= 3.969562D+00 MO Center= -3.1D-01, 1.1D+00, 3.2D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 5.389661 8 C s 126 -4.831646 5 C s 223 -3.429905 9 C s 252 3.100774 10 C s 281 -2.413806 11 C s 133 2.087618 5 C pz 169 2.066354 7 C s 97 2.015971 4 C s 195 -1.922871 8 C px 314 1.920254 12 N s Vector 404 Occ=0.000000D+00 E= 3.997225D+00 MO Center= -5.2D-01, -3.4D-01, -5.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.942491 4 C s 194 8.448478 8 C s 126 -8.347333 5 C s 223 -7.763549 9 C s 252 6.608794 10 C s 281 -5.531899 11 C s 169 5.185532 7 C s 225 3.481124 9 C py 195 3.357009 8 C px 196 -3.091437 8 C py Vector 405 Occ=0.000000D+00 E= 4.025705D+00 MO Center= -1.2D+00, -1.1D-02, -2.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.022895 11 C s 132 3.787355 5 C py 128 3.137011 5 C py 126 3.026036 5 C s 195 2.643600 8 C px 194 -2.622787 8 C s 97 -2.509873 4 C s 98 -2.385164 4 C px 430 -2.333221 16 N s 252 -2.108527 10 C s Vector 406 Occ=0.000000D+00 E= 4.030378D+00 MO Center= -5.8D-01, 2.0D-01, -6.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 5.589149 8 C s 223 -4.920376 9 C s 238 2.967868 9 C dxy 225 2.856726 9 C py 165 -2.565269 7 C s 397 -2.511325 15 O s 147 1.864496 6 H s 269 1.870942 10 C dyy 122 -1.812675 5 C s 267 -1.770093 10 C dxy Vector 407 Occ=0.000000D+00 E= 4.037278D+00 MO Center= 8.9D-02, -2.8D-01, -2.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -11.314411 8 C s 126 10.495808 5 C s 223 9.948979 9 C s 252 -8.095583 10 C s 97 -7.182376 4 C s 112 -4.372812 4 C dxy 281 4.271651 11 C s 269 3.914857 10 C dyy 296 -3.748079 11 C dxy 122 -3.159128 5 C s Vector 408 Occ=0.000000D+00 E= 4.059610D+00 MO Center= -1.7D-01, 1.8D-01, -3.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.321106 8 C s 252 4.302307 10 C s 223 -4.044174 9 C s 225 3.951768 9 C py 281 -3.684398 11 C s 97 3.468828 4 C s 126 -3.259272 5 C s 209 -2.603639 8 C dxy 253 -2.590010 10 C px 212 -2.305666 8 C dyz Vector 409 Occ=0.000000D+00 E= 4.100204D+00 MO Center= 2.0D-01, -1.5D-01, -2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.740512 11 C s 238 3.277872 9 C dxy 252 -3.016458 10 C s 254 2.472737 10 C py 397 -1.900209 15 O s 283 1.886251 11 C py 194 -1.778626 8 C s 277 -1.677158 11 C s 241 1.664098 9 C dyz 267 -1.590218 10 C dxy Vector 410 Occ=0.000000D+00 E= 4.117483D+00 MO Center= 1.0D+00, -1.6D+00, 2.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.305994 5 C s 281 -1.870183 11 C s 127 1.568770 5 C px 165 1.447753 7 C s 97 -1.413569 4 C s 238 -1.386702 9 C dxy 99 -1.315721 4 C py 254 -1.311877 10 C py 43 1.260355 2 N s 314 1.178443 12 N s Vector 411 Occ=0.000000D+00 E= 4.154250D+00 MO Center= -1.8D-01, -6.9D-02, -4.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.198975 11 C s 296 3.150156 11 C dxy 98 -3.062496 4 C px 223 -2.867585 9 C s 535 2.854352 22 H s 254 2.659057 10 C py 238 -2.554804 9 C dxy 127 2.484624 5 C px 269 -2.435978 10 C dyy 209 -2.416433 8 C dxy Vector 412 Occ=0.000000D+00 E= 4.186007D+00 MO Center= -1.2D+00, -1.7D-01, -1.6D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.648948 4 C s 223 3.441040 9 C s 195 -2.919486 8 C px 194 -2.904710 8 C s 281 -2.747715 11 C s 128 -2.437649 5 C py 224 -2.027900 9 C px 126 -1.971821 5 C s 144 -1.663606 5 C dyz 252 1.466068 10 C s Vector 413 Occ=0.000000D+00 E= 4.200104D+00 MO Center= 8.7D-01, -5.0D-02, 2.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.862464 11 C s 194 -3.204862 8 C s 93 -3.030258 4 C s 267 3.007069 10 C dxy 401 2.830465 15 O s 224 -2.603212 9 C px 296 2.607570 11 C dxy 546 -2.181778 23 H s 111 -2.165685 4 C dxx 295 2.004414 11 C dxx Vector 414 Occ=0.000000D+00 E= 4.219014D+00 MO Center= -5.4D-02, -1.7D-01, -2.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -8.024970 9 C s 126 7.980552 5 C s 195 4.540312 8 C px 281 -4.387671 11 C s 224 3.937150 9 C px 98 3.638198 4 C px 194 3.429441 8 C s 112 -3.086173 4 C dxy 122 -2.483874 5 C s 252 2.158195 10 C s Vector 415 Occ=0.000000D+00 E= 4.260578D+00 MO Center= 1.2D-02, -1.4D-01, -4.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.136334 11 C s 252 -8.246057 10 C s 277 -5.167399 11 C s 223 4.525618 9 C s 126 -3.584886 5 C s 269 3.539988 10 C dyy 97 -3.269375 4 C s 194 3.268769 8 C s 295 -3.243690 11 C dxx 248 3.102056 10 C s Vector 416 Occ=0.000000D+00 E= 4.269459D+00 MO Center= -5.1D-01, -4.6D-02, -1.4D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.999522 5 C s 535 3.909712 22 H s 296 3.318998 11 C dxy 223 -3.162782 9 C s 298 -3.081281 11 C dyy 122 -2.346593 5 C s 277 -2.253120 11 C s 147 2.080922 6 H s 140 -1.975360 5 C dxx 131 1.842832 5 C px Vector 417 Occ=0.000000D+00 E= 4.273472D+00 MO Center= -4.5D-01, 4.3D-02, -1.4D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 208 2.364668 8 C dxx 196 -2.039079 8 C py 426 1.980145 16 N s 224 1.774171 9 C px 190 1.738307 8 C s 277 -1.745337 11 C s 237 -1.722441 9 C dxx 126 -1.653346 5 C s 254 -1.554132 10 C py 269 1.549063 10 C dyy Vector 418 Occ=0.000000D+00 E= 4.293265D+00 MO Center= -1.5D+00, 3.4D-02, -2.2D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.161696 7 C s 430 2.818453 16 N s 194 -2.446171 8 C s 43 2.426116 2 N s 126 1.927493 5 C s 130 -1.898672 5 C s 166 1.786856 7 C px 165 1.757787 7 C s 131 -1.634879 5 C px 252 -1.560668 10 C s Vector 419 Occ=0.000000D+00 E= 4.315255D+00 MO Center= -2.8D-01, -1.2D-01, -6.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 3.699129 22 H s 209 3.643585 8 C dxy 254 3.361065 10 C py 296 3.372253 11 C dxy 128 -2.755583 5 C py 298 -2.518410 11 C dyy 97 2.417090 4 C s 196 -2.164195 8 C py 266 1.991710 10 C dxx 282 1.996072 11 C px Vector 420 Occ=0.000000D+00 E= 4.325788D+00 MO Center= -1.5D-01, -3.3D-02, -6.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.565492 10 C s 194 -3.651423 8 C s 126 -3.173681 5 C s 535 2.456147 22 H s 127 -2.230406 5 C px 296 2.107946 11 C dxy 223 2.072814 9 C s 99 2.047477 4 C py 282 -1.934222 11 C px 248 -1.803832 10 C s Vector 421 Occ=0.000000D+00 E= 4.348617D+00 MO Center= -2.0D-01, 6.7D-02, -2.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.091884 4 C s 223 4.238775 9 C s 281 -4.179029 11 C s 252 -3.030506 10 C s 194 -2.749221 8 C s 401 -2.194450 15 O s 254 -2.091050 10 C py 430 2.035221 16 N s 546 2.028041 23 H s 224 1.967153 9 C px Vector 422 Occ=0.000000D+00 E= 4.371504D+00 MO Center= -8.5D-01, -4.6D-01, -6.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 11.350632 10 C s 194 9.484642 8 C s 223 -9.024044 9 C s 281 -8.866847 11 C s 126 -8.309815 5 C s 97 7.139283 4 C s 283 -4.361720 11 C py 99 4.258170 4 C py 127 -3.915320 5 C px 196 -3.843329 8 C py Vector 423 Occ=0.000000D+00 E= 4.405389D+00 MO Center= 5.8D-01, 8.1D-01, 2.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.691501 10 C s 281 -4.698182 11 C s 97 4.555167 4 C s 225 3.621976 9 C py 223 -3.185591 9 C s 282 3.190377 11 C px 546 -2.766445 23 H s 254 2.617563 10 C py 98 2.531105 4 C px 253 -2.480392 10 C px Vector 424 Occ=0.000000D+00 E= 4.418060D+00 MO Center= -4.0D-01, 1.1D-01, -1.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 5.592803 8 C s 126 -4.293883 5 C s 128 -3.009283 5 C py 223 -2.063151 9 C s 122 2.006384 5 C s 459 -1.984968 17 O s 169 -1.968589 7 C s 97 1.813960 4 C s 98 1.815048 4 C px 196 -1.773694 8 C py Vector 425 Occ=0.000000D+00 E= 4.456562D+00 MO Center= -7.3D-01, 1.4D-01, -1.2D+00, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.781734 5 C s 97 -4.194026 4 C s 128 -3.237243 5 C py 165 2.704066 7 C s 546 -2.549954 23 H s 99 -2.463738 4 C py 122 -2.146484 5 C s 143 -1.999741 5 C dyy 169 1.903072 7 C s 296 -1.911846 11 C dxy Vector 426 Occ=0.000000D+00 E= 4.468837D+00 MO Center= -3.6D-01, 4.0D-01, -2.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.333596 4 C s 281 -4.142345 11 C s 126 -3.465404 5 C s 128 2.947546 5 C py 99 2.902538 4 C py 252 2.475721 10 C s 129 -2.377830 5 C pz 459 2.373699 17 O s 127 -2.352089 5 C px 223 -2.230624 9 C s Vector 427 Occ=0.000000D+00 E= 4.494150D+00 MO Center= 4.0D-01, 2.7D-01, 2.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -6.093925 8 C s 128 5.544188 5 C py 196 3.725284 8 C py 97 3.542181 4 C s 225 -3.363061 9 C py 98 -2.830454 4 C px 99 2.743305 4 C py 296 2.396792 11 C dxy 223 2.229832 9 C s 238 2.128404 9 C dxy Vector 428 Occ=0.000000D+00 E= 4.515814D+00 MO Center= 6.6D-01, 8.9D-01, 4.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.661571 8 C s 223 -5.491655 9 C s 252 5.099756 10 C s 126 -3.843345 5 C s 281 -3.619045 11 C s 128 -3.493641 5 C py 224 3.431115 9 C px 196 -3.227330 8 C py 397 -3.015006 15 O s 283 -2.597849 11 C py Vector 429 Occ=0.000000D+00 E= 4.552191D+00 MO Center= -1.1D+00, 6.1D-01, -1.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.405361 5 C s 97 -5.246364 4 C s 196 5.002949 8 C py 252 -4.706819 10 C s 224 4.377251 9 C px 195 4.031582 8 C px 194 -3.743503 8 C s 122 -3.390413 5 C s 225 -3.371971 9 C py 296 -3.387463 11 C dxy Vector 430 Occ=0.000000D+00 E= 4.605457D+00 MO Center= -5.7D-01, 4.2D-01, -1.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 5.323421 5 C py 224 5.344429 9 C px 223 -4.905670 9 C s 98 -4.504575 4 C px 254 -4.403230 10 C py 194 4.263647 8 C s 195 4.268421 8 C px 238 -4.248881 9 C dxy 126 -3.951264 5 C s 97 3.062365 4 C s Vector 431 Occ=0.000000D+00 E= 4.626122D+00 MO Center= -3.4D-01, -1.5D+00, -4.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 4.693205 11 C px 97 4.568298 4 C s 98 4.113554 4 C px 254 4.067509 10 C py 112 3.065692 4 C dxy 223 -3.012511 9 C s 296 2.974132 11 C dxy 128 -2.905497 5 C py 281 -2.530641 11 C s 224 -2.259015 9 C px Vector 432 Occ=0.000000D+00 E= 4.656446D+00 MO Center= -3.8D-01, -2.6D-01, -1.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.507562 4 C dxy 209 -3.377507 8 C dxy 238 -3.367757 9 C dxy 269 -3.177720 10 C dyy 248 -2.860854 10 C s 194 -2.541484 8 C s 122 2.335242 5 C s 296 2.292865 11 C dxy 252 1.900897 10 C s 126 -1.831052 5 C s Vector 433 Occ=0.000000D+00 E= 4.717032D+00 MO Center= -2.4D-01, 5.8D-02, -6.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.135366 5 C s 281 4.958805 11 C s 194 -4.764149 8 C s 252 -3.923203 10 C s 397 3.514542 15 O s 224 -2.769238 9 C px 99 -2.722011 4 C py 296 -2.648218 11 C dxy 254 2.322564 10 C py 225 -2.306197 9 C py Vector 434 Occ=0.000000D+00 E= 4.763789D+00 MO Center= -7.6D-01, 7.6D-02, -9.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.275084 5 C s 296 -4.447592 11 C dxy 194 -4.015642 8 C s 281 3.717161 11 C s 269 3.090073 10 C dyy 209 3.055065 8 C dxy 238 3.051251 9 C dxy 97 -2.797881 4 C s 252 -2.801416 10 C s 112 -2.718997 4 C dxy Vector 435 Occ=0.000000D+00 E= 4.848130D+00 MO Center= -1.9D-01, 7.0D-01, 1.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.141820 5 C s 535 3.588693 22 H s 281 -3.180292 11 C s 426 -2.858381 16 N s 298 -2.632758 11 C dyy 122 -2.242988 5 C s 430 2.233021 16 N s 296 2.184764 11 C dxy 266 2.123804 10 C dxx 224 2.045514 9 C px Vector 436 Occ=0.000000D+00 E= 4.870743D+00 MO Center= -7.2D-01, -1.2D+00, -2.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 2.875738 22 H s 39 -2.546536 2 N s 114 2.390553 4 C dyy 298 -2.276514 11 C dyy 277 -1.906110 11 C s 296 1.888113 11 C dxy 43 1.723461 2 N s 93 1.629919 4 C s 254 -1.597543 10 C py 41 -1.552455 2 N py Vector 437 Occ=0.000000D+00 E= 4.895891D+00 MO Center= 1.7D+00, -2.0D-01, 6.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 3.602878 12 N s 39 -2.192240 2 N s 126 2.127009 5 C s 266 -2.027952 10 C dxx 426 -1.917257 16 N s 328 -1.645144 12 N dyz 268 -1.626364 10 C dxz 296 -1.338030 11 C dxy 196 1.291176 8 C py 322 1.294566 12 N dyz Vector 438 Occ=0.000000D+00 E= 4.987111D+00 MO Center= -1.0D+00, 6.8D-01, -9.7D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.152554 5 C s 252 -3.198766 10 C s 97 -2.653396 4 C s 225 -2.152276 9 C py 194 -1.977657 8 C s 223 1.878415 9 C s 196 1.795407 8 C py 253 1.787082 10 C px 169 -1.725463 7 C s 281 1.362241 11 C s Vector 439 Occ=0.000000D+00 E= 4.994535D+00 MO Center= -1.1D+00, -1.2D+00, -3.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 1.875329 16 N s 49 -1.104497 2 N dxz 195 1.073815 8 C px 194 -1.026142 8 C s 55 0.976708 2 N dxz 39 -0.960891 2 N s 144 0.920479 5 C dyz 115 0.910599 4 C dyz 128 0.898917 5 C py 97 0.813711 4 C s Vector 440 Occ=0.000000D+00 E= 5.007188D+00 MO Center= 2.0D+00, -1.1D-01, 7.8D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.246766 11 C s 223 4.194962 9 C s 310 -3.987342 12 N s 253 3.580651 10 C px 97 -3.500709 4 C s 252 -3.341723 10 C s 98 -2.932648 4 C px 282 -2.814620 11 C px 194 -2.299723 8 C s 257 1.617409 10 C px Vector 441 Occ=0.000000D+00 E= 5.021470D+00 MO Center= -1.0D+00, -2.1D+00, -5.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.097077 11 C s 223 1.909510 9 C s 252 -1.850627 10 C s 51 -1.721901 2 N dyz 57 1.580789 2 N dyz 98 -1.034619 4 C px 253 1.016976 10 C px 169 -1.000187 7 C s 100 -0.944162 4 C pz 113 0.916433 4 C dxz Vector 442 Occ=0.000000D+00 E= 5.036856D+00 MO Center= -1.3D+00, 1.6D+00, -6.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 438 1.545384 16 N dyz 444 -1.417785 16 N dyz 126 -1.361363 5 C s 281 1.027209 11 C s 39 0.996403 2 N s 132 -0.828636 5 C py 210 0.703111 8 C dxz 197 -0.686471 8 C pz 505 0.667924 19 H s 128 0.659565 5 C py Vector 443 Occ=0.000000D+00 E= 5.076183D+00 MO Center= 2.5D+00, -4.8D-02, 9.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.471865 11 C s 254 5.212778 10 C py 223 -3.450409 9 C s 224 -3.028894 9 C px 283 2.540177 11 C py 99 -1.797002 4 C py 97 -1.400319 4 C s 282 1.377612 11 C px 225 1.348275 9 C py 319 -1.213112 12 N dxy Vector 444 Occ=0.000000D+00 E= 5.109215D+00 MO Center= 9.5D-01, -7.0D-02, 4.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 3.807495 11 C dxy 223 -3.068638 9 C s 126 -2.916414 5 C s 535 2.828150 22 H s 39 2.785891 2 N s 252 2.625626 10 C s 281 -2.523525 11 C s 426 2.489700 16 N s 238 -2.451367 9 C dxy 112 2.393036 4 C dxy Vector 445 Occ=0.000000D+00 E= 5.115674D+00 MO Center= 2.8D+00, 1.7D-02, 1.1D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.563258 9 C s 343 2.263127 13 O s 372 -2.154467 14 O s 317 1.693806 12 N pz 316 -1.642260 12 N py 194 -1.469540 8 C s 195 -1.374356 8 C px 104 1.276737 4 C pz 281 -1.236449 11 C s 326 -1.196711 12 N dxz Vector 446 Occ=0.000000D+00 E= 5.139134D+00 MO Center= -3.3D-01, 2.4D+00, 4.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 1.468037 8 C py 430 -1.346410 16 N s 454 1.230737 17 O pz 133 1.074688 5 C pz 459 1.005999 17 O s 450 -0.993769 17 O pz 223 0.936021 9 C s 43 0.847978 2 N s 458 -0.788264 17 O pz 195 -0.768548 8 C px Vector 447 Occ=0.000000D+00 E= 5.146595D+00 MO Center= 7.0D-01, -1.6D+00, 1.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 1.434386 8 C px 133 1.129691 5 C pz 14 1.109075 1 O s 169 1.085903 7 C s 223 -1.067291 9 C s 316 -0.997170 12 N py 228 -0.939903 9 C px 9 0.923509 1 O pz 72 -0.879304 3 O s 126 0.850916 5 C s Vector 448 Occ=0.000000D+00 E= 5.154743D+00 MO Center= -3.6D-01, -1.7D+00, -2.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 -1.767047 2 N px 14 1.658976 1 O s 126 1.638633 5 C s 72 -1.604038 3 O s 257 1.509355 10 C px 287 -1.163685 11 C py 9 -1.023098 1 O pz 316 -0.993841 12 N py 372 -0.990356 14 O s 286 -0.968461 11 C px Vector 449 Occ=0.000000D+00 E= 5.163169D+00 MO Center= -2.0D-01, 9.6D-02, 9.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.378333 5 C py 72 1.322500 3 O s 169 1.234461 7 C s 44 1.225255 2 N px 14 -1.095480 1 O s 195 1.084963 8 C px 259 -1.056207 10 C pz 98 -1.020046 4 C px 254 -0.966377 10 C py 488 -0.942282 18 O s Vector 450 Occ=0.000000D+00 E= 5.171694D+00 MO Center= 7.2D-01, -1.0D+00, 4.5D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.943704 5 C s 257 2.166756 10 C px 430 -1.842094 16 N s 112 -1.579855 4 C dxy 296 -1.562346 11 C dxy 459 1.488657 17 O s 104 1.479392 4 C pz 287 -1.454376 11 C py 102 1.378704 4 C px 286 -1.235389 11 C px Vector 451 Occ=0.000000D+00 E= 5.176067D+00 MO Center= -2.6D-01, 3.9D-01, -1.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.182614 11 C s 112 -1.716020 4 C dxy 165 -1.717518 7 C s 169 -1.677912 7 C s 259 1.402694 10 C pz 98 -1.308525 4 C px 230 -1.306301 9 C pz 39 -1.187412 2 N s 128 1.148025 5 C py 133 -1.058160 5 C pz Vector 452 Occ=0.000000D+00 E= 5.184522D+00 MO Center= -2.3D-01, -5.7D-01, 9.1D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.697017 11 C s 314 2.573413 12 N s 257 -2.178467 10 C px 253 2.108434 10 C px 97 -1.882142 4 C s 194 -1.763342 8 C s 223 1.529189 9 C s 310 -1.381625 12 N s 98 -1.370075 4 C px 282 -1.345290 11 C px Vector 453 Occ=0.000000D+00 E= 5.188649D+00 MO Center= 1.8D+00, 8.6D-01, 5.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 4.738096 12 N s 257 -3.440710 10 C px 259 -2.043339 10 C pz 372 -1.777647 14 O s 230 1.690744 9 C pz 228 1.379794 9 C px 286 1.352215 11 C px 201 -1.160445 8 C pz 98 -1.113061 4 C px 343 -1.033114 13 O s Vector 454 Occ=0.000000D+00 E= 5.206177D+00 MO Center= -9.4D-01, 3.8D-01, -6.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.212450 7 C s 430 3.057160 16 N s 130 -1.904238 5 C s 426 -1.881911 16 N s 199 1.378241 8 C px 165 -1.155007 7 C s 296 1.148253 11 C dxy 142 -1.127409 5 C dxz 195 -1.130409 8 C px 99 1.091520 4 C py Vector 455 Occ=0.000000D+00 E= 5.216374D+00 MO Center= -1.3D+00, -1.1D+00, -9.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.528073 2 N s 72 -4.304006 3 O s 44 -3.531164 2 N px 257 3.474181 10 C px 102 3.405218 4 C px 126 -3.033083 5 C s 286 -2.741069 11 C px 199 2.039618 8 C px 194 1.819960 8 C s 169 1.807519 7 C s Vector 456 Occ=0.000000D+00 E= 5.224263D+00 MO Center= -1.6D+00, 1.2D-01, -1.0D+00, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 3.741793 16 N s 488 -3.270429 18 O s 431 -2.545706 16 N px 43 -2.254240 2 N s 199 2.143177 8 C px 132 -1.986686 5 C py 228 -1.687703 9 C px 296 -1.644365 11 C dxy 257 1.543152 10 C px 535 -1.498961 22 H s Vector 457 Occ=0.000000D+00 E= 5.230674D+00 MO Center= -5.6D-01, -2.2D+00, -5.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.308839 1 O s 430 -3.049621 16 N s 45 2.871961 2 N py 43 -2.482457 2 N s 44 -2.483205 2 N px 39 2.193184 2 N s 132 2.195671 5 C py 72 -2.068469 3 O s 169 -2.008901 7 C s 126 -1.772255 5 C s Vector 458 Occ=0.000000D+00 E= 5.244783D+00 MO Center= 1.1D-01, -2.0D-01, 5.2D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -3.202822 16 N s 223 2.975780 9 C s 250 2.799581 10 C py 267 -2.644821 10 C dxy 128 -2.548234 5 C py 238 2.502126 9 C dxy 39 2.478326 2 N s 97 -2.388815 4 C s 126 2.317282 5 C s 112 2.280813 4 C dxy Vector 459 Occ=0.000000D+00 E= 5.254161D+00 MO Center= -9.5D-01, 2.6D+00, 2.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 4.957217 17 O s 430 -3.520124 16 N s 432 -3.419509 16 N py 314 3.016889 12 N s 200 2.553008 8 C py 195 2.343399 8 C px 224 2.067982 9 C px 431 -2.043066 16 N px 132 -2.026312 5 C py 194 1.808095 8 C s Vector 460 Occ=0.000000D+00 E= 5.286895D+00 MO Center= 1.9D+00, -2.2D-01, 7.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -6.585290 12 N s 310 6.214040 12 N s 223 -4.519015 9 C s 253 -4.032123 10 C px 281 -3.443336 11 C s 252 2.967928 10 C s 126 -2.785053 5 C s 194 2.794945 8 C s 372 2.713852 14 O s 257 2.632555 10 C px Vector 461 Occ=0.000000D+00 E= 5.294619D+00 MO Center= -1.8D+00, 5.5D-01, -9.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 4.624313 16 N s 43 -3.879648 2 N s 488 -3.756473 18 O s 72 2.646491 3 O s 431 -2.547120 16 N px 132 -2.016290 5 C py 199 1.577599 8 C px 44 1.537803 2 N px 441 1.258858 16 N dxy 211 1.070614 8 C dyy Vector 462 Occ=0.000000D+00 E= 5.321016D+00 MO Center= -1.0D+00, -8.0D-01, -6.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.589075 5 C s 43 4.123379 2 N s 72 -2.784992 3 O s 39 -2.343091 2 N s 314 2.163740 12 N s 122 -2.126163 5 C s 130 -1.890482 5 C s 140 -1.889195 5 C dxx 310 -1.863862 12 N s 114 1.765675 4 C dyy Vector 463 Occ=0.000000D+00 E= 5.404655D+00 MO Center= 2.4D+00, -4.3D-02, 8.5D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.844367 9 C s 325 -2.430109 12 N dxy 267 -2.230925 10 C dxy 281 -1.982709 11 C s 39 -1.972827 2 N s 426 -1.775542 16 N s 254 -1.588520 10 C py 169 1.427687 7 C s 326 1.370623 12 N dxz 368 -1.329364 14 O s Vector 464 Occ=0.000000D+00 E= 5.471753D+00 MO Center= -3.1D-01, 3.9D-01, 1.6D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 8.197507 16 N s 126 -5.932143 5 C s 39 4.647924 2 N s 430 -3.194821 16 N s 196 -3.005566 8 C py 314 2.405185 12 N s 122 2.323896 5 C s 190 -2.279882 8 C s 277 2.059149 11 C s 422 -2.025502 16 N s Vector 465 Occ=0.000000D+00 E= 5.495190D+00 MO Center= -7.8D-01, -7.5D-01, -2.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.914275 2 N s 426 -7.197722 16 N s 223 4.863158 9 C s 225 -3.381603 9 C py 99 3.339511 4 C py 281 -3.043436 11 C s 196 3.015063 8 C py 254 -2.448586 10 C py 430 2.455181 16 N s 43 -2.411461 2 N s Vector 466 Occ=0.000000D+00 E= 5.620223D+00 MO Center= -1.0D+00, 1.8D-01, -1.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 2.859227 8 C dxy 169 2.671038 7 C s 54 2.337379 2 N dxy 196 -2.161172 8 C py 310 -1.998462 12 N s 441 -1.829428 16 N dxy 43 1.782773 2 N s 428 -1.788678 16 N py 99 1.698317 4 C py 238 1.535124 9 C dxy Vector 467 Occ=0.000000D+00 E= 5.636695D+00 MO Center= 1.5D+00, 2.7D-01, 6.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.307971 12 N s 311 -2.263950 12 N px 248 -2.170321 10 C s 223 -2.060486 9 C s 269 -2.006483 10 C dyy 253 -1.898588 10 C px 39 -1.782729 2 N s 43 1.740110 2 N s 296 1.741308 11 C dxy 219 1.688555 9 C s Vector 468 Occ=0.000000D+00 E= 5.655588D+00 MO Center= -1.1D+00, 5.4D-01, -1.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 2.902197 16 N dxy 223 2.593155 9 C s 195 -2.445135 8 C px 196 2.204564 8 C py 54 2.190779 2 N dxy 430 -1.854388 16 N s 428 1.764962 16 N py 194 -1.565967 8 C s 310 -1.572041 12 N s 427 -1.512820 16 N px Vector 469 Occ=0.000000D+00 E= 5.670265D+00 MO Center= -4.0D-01, -1.2D+00, -5.7D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 -3.122912 4 C dxy 97 2.934318 4 C s 126 -2.726148 5 C s 281 -2.668902 11 C s 209 -2.269086 8 C dxy 99 2.177542 4 C py 41 1.965854 2 N py 310 1.893565 12 N s 56 1.836468 2 N dyy 238 -1.562106 9 C dxy Vector 470 Occ=0.000000D+00 E= 5.784680D+00 MO Center= -1.2D+00, -5.9D-01, -3.2D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.690360 5 C s 194 -3.668690 8 C s 112 -3.587856 4 C dxy 122 -3.356197 5 C s 296 -2.704018 11 C dxy 252 -2.425886 10 C s 238 2.178122 9 C dxy 196 2.024994 8 C py 211 2.020995 8 C dyy 54 -2.006072 2 N dxy Vector 471 Occ=0.000000D+00 E= 6.029165D+00 MO Center= 9.2D-01, 2.1D+00, 7.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.604883 10 C s 225 4.344361 9 C py 196 -4.049981 8 C py 126 -3.483795 5 C s 194 3.477430 8 C s 281 -3.439923 11 C s 223 -2.922919 9 C s 401 -2.450549 15 O s 253 -2.323779 10 C px 426 2.264850 16 N s Vector 472 Occ=0.000000D+00 E= 6.270649D+00 MO Center= 2.5D-01, 2.1D+00, 5.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.925443 8 C s 238 -2.574651 9 C dxy 224 2.424437 9 C px 252 2.287232 10 C s 223 -2.151466 9 C s 195 1.753794 8 C px 395 -1.698356 15 O py 426 1.583260 16 N s 254 -1.546815 10 C py 221 -1.392606 9 C py Vector 473 Occ=0.000000D+00 E= 6.308368D+00 MO Center= 2.9D+00, -7.3D-02, 1.2D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 2.635956 12 N s 306 -1.949454 12 N s 252 -1.780736 10 C s 281 1.782234 11 C s 223 1.558363 9 C s 329 -1.385702 12 N dzz 314 -1.358272 12 N s 194 -1.330776 8 C s 97 -1.312307 4 C s 327 -1.279557 12 N dyy Vector 474 Occ=0.000000D+00 E= 6.345934D+00 MO Center= -8.5D-01, 1.8D+00, 1.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 2.897371 8 C dxy 238 2.313918 9 C dxy 252 -2.174880 10 C s 430 -2.029245 16 N s 223 1.731600 9 C s 441 -1.618515 16 N dxy 426 1.607512 16 N s 281 1.536123 11 C s 210 1.519167 8 C dxz 424 -1.375360 16 N py Vector 475 Occ=0.000000D+00 E= 6.395767D+00 MO Center= -1.0D+00, -2.2D+00, -4.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 -2.123559 4 C dxy 39 1.995616 2 N s 111 1.877993 4 C dxx 143 -1.822366 5 C dyy 238 1.816834 9 C dxy 209 1.614798 8 C dxy 43 -1.602484 2 N s 53 -1.605666 2 N dxx 277 -1.589187 11 C s 54 1.489728 2 N dxy Vector 476 Occ=0.000000D+00 E= 6.492984D+00 MO Center= -1.9D+00, 2.1D+00, -1.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.858367 16 N px 481 1.670934 18 O px 488 1.330418 18 O s 498 1.314493 18 O dxx 440 -1.289959 16 N dxx 459 -1.246701 17 O s 196 -1.046757 8 C py 427 1.024237 16 N px 223 0.995546 9 C s 424 0.968762 16 N py Vector 477 Occ=0.000000D+00 E= 6.515755D+00 MO Center= 2.7D+00, -2.7D-01, 1.0D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 1.755470 12 N pz 308 -1.457068 12 N py 313 1.355539 12 N pz 325 -1.331469 12 N dxy 372 -1.278429 14 O s 339 1.255469 13 O s 343 1.260098 13 O s 368 -1.204327 14 O s 126 -1.196700 5 C s 386 1.179785 14 O dyz Vector 478 Occ=0.000000D+00 E= 6.519484D+00 MO Center= -8.6D-01, -2.6D+00, -3.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.824684 2 N px 98 -1.493383 4 C px 14 -1.311289 1 O s 40 1.276313 2 N px 72 1.261320 3 O s 65 1.237553 3 O px 8 -1.218539 1 O py 54 -1.219163 2 N dxy 126 -1.224029 5 C s 37 -1.127926 2 N py Vector 479 Occ=0.000000D+00 E= 6.866275D+00 MO Center= 1.0D-01, 2.4D+00, 6.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.244884 17 O dxz 471 -0.621553 17 O dxz 467 -0.577626 17 O dyz 97 0.551980 4 C s 407 0.526560 15 O dxz 223 -0.462929 9 C s 282 0.442967 11 C px 195 0.420662 8 C px 409 -0.405246 15 O dyz 397 -0.388189 15 O s Vector 480 Occ=0.000000D+00 E= 6.866968D+00 MO Center= -6.1D-01, -3.4D+00, -2.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.206395 1 O dxz 22 0.815231 1 O dyz 26 -0.589152 1 O dxz 80 -0.545682 3 O dyz 18 -0.519847 1 O dxx 23 0.486333 1 O dzz 28 -0.409011 1 O dyz 169 -0.402573 7 C s 223 0.370847 9 C s 252 -0.324677 10 C s Vector 481 Occ=0.000000D+00 E= 6.870336D+00 MO Center= 2.3D+00, 2.7D-01, 1.2D+00, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.162129 8 C s 224 1.111716 9 C px 126 1.067786 5 C s 97 1.030151 4 C s 282 1.029859 11 C px 98 1.003186 4 C px 281 -0.980673 11 C s 195 0.810934 8 C px 252 -0.786567 10 C s 378 0.776251 14 O dxz Vector 482 Occ=0.000000D+00 E= 6.889536D+00 MO Center= 3.1D+00, 7.9D-02, 1.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.590710 9 C s 281 -1.098754 11 C s 348 0.978076 13 O dxy 97 0.964744 4 C s 377 0.823364 14 O dxy 194 -0.811165 8 C s 546 -0.728952 23 H s 225 -0.675733 9 C py 267 0.663438 10 C dxy 314 0.657235 12 N s Vector 483 Occ=0.000000D+00 E= 6.900311D+00 MO Center= -2.0D+00, -4.7D-01, -5.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.171879 3 O dyz 128 1.063379 5 C py 195 0.934692 8 C px 496 0.934852 18 O dyz 224 0.626694 9 C px 98 -0.615474 4 C px 86 -0.602363 3 O dyz 223 -0.531818 9 C s 22 0.482416 1 O dyz 502 -0.482647 18 O dyz Vector 484 Occ=0.000000D+00 E= 6.906779D+00 MO Center= -2.2D+00, -2.2D-01, -5.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.348861 7 C s 80 1.174006 3 O dyz 223 1.132605 9 C s 496 -1.060677 18 O dyz 131 1.032268 5 C px 195 -0.862684 8 C px 148 0.813979 6 H s 165 -0.705711 7 C s 130 -0.696113 5 C s 281 0.670112 11 C s Vector 485 Occ=0.000000D+00 E= 6.914255D+00 MO Center= 3.1D+00, -6.8D-02, 1.1D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.568702 11 C s 254 2.003867 10 C py 223 -1.577686 9 C s 283 0.960034 11 C py 349 0.835450 13 O dxz 312 -0.826163 12 N py 351 -0.806799 13 O dyz 313 0.728471 12 N pz 377 -0.702961 14 O dxy 368 -0.627033 14 O s Vector 486 Occ=0.000000D+00 E= 6.938877D+00 MO Center= 3.1D+00, -2.2D-01, 1.3D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.931508 12 N s 253 -2.283019 10 C px 310 2.036600 12 N s 126 -1.412980 5 C s 223 -1.174465 9 C s 372 -1.083746 14 O s 311 -0.977799 12 N px 252 -0.943157 10 C s 225 0.921060 9 C py 255 -0.912505 10 C pz Vector 487 Occ=0.000000D+00 E= 6.979376D+00 MO Center= -4.6D-01, -3.3D+00, -2.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.185903 11 C s 43 2.830000 2 N s 252 -2.452400 10 C s 194 -1.973823 8 C s 97 -1.663147 4 C s 169 1.473708 7 C s 253 1.467471 10 C px 126 -1.394413 5 C s 223 1.308167 9 C s 254 1.290094 10 C py Vector 488 Occ=0.000000D+00 E= 7.024358D+00 MO Center= -1.5D+00, 2.3D+00, 5.1D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.884945 5 C py 430 -1.583585 16 N s 99 1.382292 4 C py 165 -1.219999 7 C s 97 1.213218 4 C s 223 0.939484 9 C s 98 -0.929316 4 C px 494 0.895367 18 O dxz 254 -0.854692 10 C py 225 -0.810925 9 C py Vector 489 Occ=0.000000D+00 E= 7.036488D+00 MO Center= -1.6D+00, 1.2D+00, -1.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 3.304278 5 C py 196 1.813040 8 C py 99 1.790638 4 C py 225 -1.511395 9 C py 194 -1.472943 8 C s 430 -1.346865 16 N s 254 -1.183636 10 C py 223 1.151056 9 C s 97 1.134715 4 C s 98 -1.008364 4 C px Vector 490 Occ=0.000000D+00 E= 7.041514D+00 MO Center= -1.5D+00, -1.5D+00, -5.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 2.737438 7 C s 169 2.631668 7 C s 194 -2.149454 8 C s 129 1.904361 5 C pz 430 1.866573 16 N s 43 1.841848 2 N s 281 -1.741390 11 C s 127 1.691078 5 C px 196 1.604740 8 C py 130 -1.416921 5 C s Vector 491 Occ=0.000000D+00 E= 7.057071D+00 MO Center= -7.1D-01, -2.7D+00, -3.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.097406 1 O dyz 78 -0.887698 3 O dxz 126 0.774256 5 C s 28 -0.767649 1 O dyz 314 -0.721181 12 N s 84 0.653621 3 O dxz 169 -0.630212 7 C s 252 -0.579231 10 C s 81 -0.481341 3 O dzz 128 -0.462379 5 C py Vector 492 Occ=0.000000D+00 E= 7.064564D+00 MO Center= 2.1D+00, -3.6D-01, 8.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.525633 5 C s 98 1.506072 4 C px 314 -1.486271 12 N s 281 -1.383737 11 C s 224 1.262929 9 C px 195 1.196534 8 C px 282 1.156726 11 C px 430 0.845650 16 N s 169 0.767902 7 C s 99 -0.744913 4 C py Vector 493 Occ=0.000000D+00 E= 7.080288D+00 MO Center= 1.8D-01, 2.3D+00, 6.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.261100 9 C s 409 1.102676 15 O dyz 467 -1.092346 17 O dyz 169 -0.914562 7 C s 195 -0.847822 8 C px 194 -0.757668 8 C s 415 -0.749584 15 O dyz 473 0.720567 17 O dyz 165 -0.669321 7 C s 97 0.660384 4 C s Vector 494 Occ=0.000000D+00 E= 7.086331D+00 MO Center= -1.6D+00, 1.6D+00, -1.1D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 1.207452 18 O dxz 195 -1.028393 8 C px 126 -0.940743 5 C s 224 -0.853882 9 C px 500 -0.843946 18 O dxz 197 -0.821686 8 C pz 128 -0.753649 5 C py 254 0.680071 10 C py 223 0.629163 9 C s 165 -0.560187 7 C s Vector 495 Occ=0.000000D+00 E= 7.089738D+00 MO Center= 2.4D+00, 2.5D-01, 1.0D+00, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.078336 9 C s 254 -2.006455 10 C py 281 -1.888621 11 C s 225 -1.269739 9 C py 196 0.917815 8 C py 224 0.869473 9 C px 283 -0.730511 11 C py 252 -0.693358 10 C s 312 0.643030 12 N py 98 0.638609 4 C px Vector 496 Occ=0.000000D+00 E= 7.092520D+00 MO Center= 4.9D-01, 1.1D+00, 5.7D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.952908 15 O dxz 314 0.702661 12 N s 413 -0.653951 15 O dxz 126 0.630227 5 C s 410 0.606005 15 O dzz 241 -0.538658 9 C dyz 406 -0.533522 15 O dxy 467 0.532647 17 O dyz 212 0.528340 8 C dyz 238 0.530185 9 C dxy Vector 497 Occ=0.000000D+00 E= 7.098142D+00 MO Center= -9.6D-01, -1.4D+00, -2.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.266952 5 C s 281 -1.213792 11 C s 169 1.093011 7 C s 78 -0.936507 3 O dxz 133 0.835259 5 C pz 196 0.748147 8 C py 22 -0.740151 1 O dyz 165 0.713179 7 C s 430 0.636627 16 N s 84 0.627628 3 O dxz Vector 498 Occ=0.000000D+00 E= 7.186141D+00 MO Center= -3.7D-01, -7.6D-01, 5.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.678351 5 C s 430 -1.269075 16 N s 194 1.165315 8 C s 77 0.908754 3 O dxy 455 -0.881613 17 O s 98 0.775524 4 C px 40 -0.751154 2 N px 169 -0.745474 7 C s 281 -0.727479 11 C s 128 -0.674059 5 C py Vector 499 Occ=0.000000D+00 E= 7.200116D+00 MO Center= 4.6D-01, 2.6D-01, 4.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 -2.124057 10 C py 223 2.004931 9 C s 281 -1.904501 11 C s 128 1.792999 5 C py 194 -1.498293 8 C s 196 1.232936 8 C py 283 -1.238822 11 C py 225 -1.195365 9 C py 99 1.134769 4 C py 97 1.101628 4 C s Vector 500 Occ=0.000000D+00 E= 7.203561D+00 MO Center= 5.0D-01, 1.6D+00, 7.1D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.977111 9 C s 281 -1.890097 11 C s 254 -1.481774 10 C py 126 -0.938655 5 C s 430 0.860324 16 N s 195 -0.805516 8 C px 465 -0.743680 17 O dxz 313 0.709896 12 N pz 378 0.692032 14 O dxz 493 0.687954 18 O dxy Vector 501 Occ=0.000000D+00 E= 7.204210D+00 MO Center= -1.1D+00, 1.2D+00, 7.5D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -1.695667 9 C s 224 1.680479 9 C px 194 1.549990 8 C s 281 -1.497306 11 C s 196 1.379628 8 C py 126 1.325465 5 C s 127 1.264725 5 C px 455 -1.224617 17 O s 253 -1.145416 10 C px 165 1.039968 7 C s Vector 502 Occ=0.000000D+00 E= 7.261015D+00 MO Center= 3.2D+00, 2.4D-02, 1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.912763 9 C s 311 1.775729 12 N px 310 -1.617713 12 N s 253 1.311906 10 C px 378 -1.110287 14 O dxz 384 1.031970 14 O dxz 248 0.933792 10 C s 266 0.842368 10 C dxx 313 0.814007 12 N pz 252 -0.755076 10 C s Vector 503 Occ=0.000000D+00 E= 7.324532D+00 MO Center= -1.4D+00, 1.1D+00, -6.3D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.193106 16 N s 430 2.633942 16 N s 39 2.215559 2 N s 99 2.132860 4 C py 126 -2.114727 5 C s 196 -1.982857 8 C py 127 -1.870792 5 C px 428 -1.696634 16 N py 43 1.472469 2 N s 310 -1.311071 12 N s Vector 504 Occ=0.000000D+00 E= 7.349815D+00 MO Center= -1.3D+00, -1.7D+00, -4.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.469302 2 N s 426 -2.764974 16 N s 99 2.583772 4 C py 281 -2.496440 11 C s 43 2.466203 2 N s 41 2.252583 2 N py 128 -2.203040 5 C py 223 2.159503 9 C s 195 -2.089418 8 C px 98 1.673457 4 C px Vector 505 Occ=0.000000D+00 E= 7.482464D+00 MO Center= 8.4D-01, 2.0D+00, 7.9D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.924226 15 O s 252 -5.798862 10 C s 225 -5.419529 9 C py 426 -4.151601 16 N s 126 4.004474 5 C s 196 3.993683 8 C py 223 3.715861 9 C s 219 -2.879560 9 C s 281 2.877834 11 C s 253 2.718190 10 C px Vector 506 Occ=0.000000D+00 E= 7.506141D+00 MO Center= 1.7D+00, 8.6D-01, 7.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.654895 12 N s 339 2.996586 13 O s 257 -2.427985 10 C px 252 -2.399918 10 C s 368 1.869003 14 O s 311 -1.701562 12 N px 484 -1.658818 18 O s 430 -1.523289 16 N s 455 -1.424277 17 O s 126 1.342027 5 C s Vector 507 Occ=0.000000D+00 E= 7.509984D+00 MO Center= 2.0D+00, 5.8D-01, 7.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 3.834265 13 O s 368 -3.092130 14 O s 397 2.466231 15 O s 313 2.280515 12 N pz 455 1.867643 17 O s 223 1.725780 9 C s 169 1.683332 7 C s 312 -1.657110 12 N py 225 -1.572394 9 C py 252 -1.511330 10 C s Vector 508 Occ=0.000000D+00 E= 7.517105D+00 MO Center= 8.9D-01, 4.8D-01, 8.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.624913 9 C s 368 -3.615838 14 O s 194 -3.081296 8 C s 253 3.023735 10 C px 397 2.917107 15 O s 225 -2.596684 9 C py 281 2.427567 11 C s 484 -2.387503 18 O s 314 -2.301362 12 N s 313 1.961972 12 N pz Vector 509 Occ=0.000000D+00 E= 7.531119D+00 MO Center= -9.0D-01, -2.6D+00, -4.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.210247 2 N s 68 3.029121 3 O s 10 2.921011 1 O s 41 1.851940 2 N py 314 -1.581990 12 N s 69 1.569022 3 O px 126 -1.559556 5 C s 35 -1.521217 2 N s 339 -1.467230 13 O s 99 1.325776 4 C py Vector 510 Occ=0.000000D+00 E= 7.551290D+00 MO Center= -7.8D-01, 2.6D+00, 3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 4.695568 17 O s 195 3.893815 8 C px 428 -3.158299 16 N py 223 -3.083145 9 C s 484 -2.652688 18 O s 126 2.520240 5 C s 427 -2.482360 16 N px 457 -2.026575 17 O py 197 1.884457 8 C pz 128 1.842465 5 C py Vector 511 Occ=0.000000D+00 E= 7.578821D+00 MO Center= -1.4D+00, -2.5D+00, -5.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.029018 5 C s 10 5.085922 1 O s 68 -4.979873 3 O s 98 4.855365 4 C px 40 -4.429451 2 N px 281 -4.360150 11 C s 41 2.891738 2 N py 100 2.014361 4 C pz 69 -1.947858 3 O px 12 1.913976 1 O py Vector 512 Occ=0.000000D+00 E= 7.603768D+00 MO Center= -4.4D-01, 2.2D+00, 3.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.717859 9 C s 484 4.358404 18 O s 194 -3.393920 8 C s 427 3.213689 16 N px 455 -2.923054 17 O s 195 -2.857462 8 C px 224 -2.716707 9 C px 126 -2.694863 5 C s 430 2.452709 16 N s 253 2.074898 10 C px Vector 513 Occ=0.000000D+00 E= 7.703450D+00 MO Center= 8.8D-01, 2.3D+00, 8.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.538057 9 C px 195 3.265347 8 C px 401 -2.611529 15 O s 545 -2.454663 23 H s 223 -2.401756 9 C s 399 2.347260 15 O py 194 2.312158 8 C s 430 2.215225 16 N s 412 -2.154413 15 O dxy 229 1.772097 9 C py Vector 514 Occ=0.000000D+00 E= 8.755589D+00 MO Center= 7.2D-01, -1.1D-01, 2.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 3.720088 11 C s 314 -3.680622 12 N s 219 3.591097 9 C s 248 3.565928 10 C s 252 3.203318 10 C s 223 3.176834 9 C s 281 2.541227 11 C s 97 2.411278 4 C s 169 2.402165 7 C s 194 2.214120 8 C s Vector 515 Occ=0.000000D+00 E= 8.803605D+00 MO Center= 1.4D-01, -8.9D-02, 8.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.622505 4 C s 277 3.565832 11 C s 219 -3.489369 9 C s 194 -3.261167 8 C s 223 -3.069111 9 C s 190 -3.039151 8 C s 93 2.996148 4 C s 43 -2.306830 2 N s 430 2.162554 16 N s 281 2.021039 11 C s Vector 516 Occ=0.000000D+00 E= 8.906194D+00 MO Center= -8.0D-01, -4.7D-02, -9.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 -6.725785 7 C s 126 6.493276 5 C s 169 -3.260610 7 C s 161 -3.154341 7 C s 122 3.072789 5 C s 252 -2.965783 10 C s 430 -2.378379 16 N s 190 2.322737 8 C s 248 -2.128592 10 C s 194 2.117984 8 C s Vector 517 Occ=0.000000D+00 E= 8.979165D+00 MO Center= -1.8D-01, -8.9D-02, -5.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.296344 7 C s 252 -5.168184 10 C s 169 4.348380 7 C s 126 -3.901240 5 C s 194 3.696697 8 C s 97 3.521001 4 C s 248 -3.177538 10 C s 161 2.714711 7 C s 190 2.422904 8 C s 93 2.280990 4 C s Vector 518 Occ=0.000000D+00 E= 9.041530D+00 MO Center= -5.1D-01, 2.2D-01, -5.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.438853 5 C s 223 -5.264902 9 C s 97 -4.197343 4 C s 194 4.102284 8 C s 169 3.153690 7 C s 252 3.160629 10 C s 161 3.033106 7 C s 165 2.945066 7 C s 122 2.566555 5 C s 190 2.471840 8 C s Vector 519 Occ=0.000000D+00 E= 9.048596D+00 MO Center= -5.1D-01, -3.1D-01, -5.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.152491 5 C s 194 -5.732680 8 C s 223 4.296402 9 C s 281 -4.030056 11 C s 97 3.155030 4 C s 165 3.042183 7 C s 161 2.769545 7 C s 169 2.736163 7 C s 93 2.565070 4 C s 277 -2.494262 11 C s Vector 520 Occ=0.000000D+00 E= 9.155447D+00 MO Center= 2.4D-01, -3.5D-01, 4.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.689773 11 C s 97 7.283630 4 C s 252 7.189273 10 C s 223 -6.800830 9 C s 126 -6.363861 5 C s 194 6.131379 8 C s 277 -2.549545 11 C s 248 2.145094 10 C s 93 1.963935 4 C s 269 -1.788905 10 C dyy Vector 521 Occ=0.000000D+00 E= 1.282925D+01 MO Center= 2.6D+00, -1.5D-01, 1.0D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.059371 12 N s 306 6.729810 12 N s 318 -3.195085 12 N dxx 321 -3.188289 12 N dyy 323 -3.195871 12 N dzz 327 -2.659806 12 N dyy 324 -2.617537 12 N dxx 329 -2.589630 12 N dzz 257 -1.890516 10 C px 302 -1.833037 12 N s Vector 522 Occ=0.000000D+00 E= 1.284938D+01 MO Center= -1.1D+00, -1.0D+00, -3.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.130359 2 N s 35 5.478902 2 N s 426 -4.174565 16 N s 422 -3.825995 16 N s 52 -2.629468 2 N dzz 47 -2.614788 2 N dxx 50 -2.624973 2 N dyy 53 -2.189524 2 N dxx 58 -2.193264 2 N dzz 56 -2.156761 2 N dyy Vector 523 Occ=0.000000D+00 E= 1.287785D+01 MO Center= -1.3D+00, 6.7D-01, -1.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.834943 16 N s 422 5.411947 16 N s 39 4.722135 2 N s 35 3.704383 2 N s 434 -2.658074 16 N dxx 437 -2.664960 16 N dyy 439 -2.668714 16 N dzz 445 -2.323648 16 N dzz 440 -2.311620 16 N dxx 443 -2.291097 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.785720D+01 MO Center= 3.2D+00, -8.9D-02, 1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.972823 12 N s 364 5.380265 14 O s 335 5.304044 13 O s 339 4.908910 13 O s 368 4.854554 14 O s 372 -3.822731 14 O s 343 -3.663343 13 O s 376 -2.342766 14 O dxx 379 -2.344537 14 O dyy 381 -2.349056 14 O dzz Vector 525 Occ=0.000000D+00 E= 1.793017D+01 MO Center= -1.1D+00, 1.9D+00, 1.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.012631 16 N s 451 4.811224 17 O s 455 4.793882 17 O s 459 -4.767005 17 O s 480 3.846996 18 O s 484 3.680685 18 O s 397 -3.436097 15 O s 393 -3.189805 15 O s 223 -2.882762 9 C s 488 -2.820434 18 O s Vector 526 Occ=0.000000D+00 E= 1.795919D+01 MO Center= -1.3D+00, -2.3D+00, -4.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.923719 2 N s 6 5.155237 1 O s 10 5.152626 1 O s 14 -4.697870 1 O s 64 4.565847 3 O s 68 4.445570 3 O s 72 -4.281538 3 O s 430 4.037903 16 N s 103 2.812829 4 C py 455 2.581284 17 O s Vector 527 Occ=0.000000D+00 E= 1.802441D+01 MO Center= 2.8D-01, 2.0D+00, 6.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 7.075635 15 O s 393 6.105354 15 O s 430 4.972825 16 N s 223 4.681312 9 C s 488 -4.081554 18 O s 484 3.835442 18 O s 480 3.596795 18 O s 194 -3.447298 8 C s 252 -3.029767 10 C s 225 -2.862237 9 C py Vector 528 Occ=0.000000D+00 E= 1.810202D+01 MO Center= 3.0D+00, 4.5D-02, 1.2D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 6.490587 13 O s 372 -6.448411 14 O s 339 -5.764704 13 O s 368 5.591245 14 O s 335 -5.184506 13 O s 364 5.046692 14 O s 317 3.475554 12 N pz 316 -2.844918 12 N py 347 2.331830 13 O dxx 350 2.326167 13 O dyy Vector 529 Occ=0.000000D+00 E= 1.815688D+01 MO Center= -1.3D+00, -2.7D+00, -5.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.648420 1 O s 72 -7.679868 3 O s 68 6.039403 3 O s 10 -5.868769 1 O s 44 -5.285991 2 N px 64 5.006098 3 O s 6 -4.901620 1 O s 45 3.012572 2 N py 459 -2.395893 17 O s 132 2.326400 5 C py Vector 530 Occ=0.000000D+00 E= 1.817967D+01 MO Center= -1.5D+00, 2.1D+00, 2.5D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 7.720774 17 O s 488 -7.179445 18 O s 455 -5.826042 17 O s 484 5.771974 18 O s 480 4.675498 18 O s 451 -4.583891 17 O s 431 -4.452056 16 N px 432 -3.728185 16 N py 72 -2.963810 3 O s 397 -2.447681 15 O s Vector 531 Occ=0.000000D+00 E= 3.550088D+01 MO Center= -1.2D+00, -1.2D-02, -2.1D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.872926 7 C s 161 5.288791 7 C s 169 5.294210 7 C s 157 -4.351293 7 C s 126 4.015147 5 C s 184 -3.018731 7 C dzz 182 -2.893222 7 C dyy 179 -2.819673 7 C dxx 178 -2.687147 7 C dzz 173 -2.666161 7 C dxx Vector 532 Occ=0.000000D+00 E= 3.559781D+01 MO Center= 4.4D-01, -2.9D-01, 1.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.608680 8 C s 252 4.545731 10 C s 277 4.150570 11 C s 97 3.961370 4 C s 314 -3.863249 12 N s 219 2.948164 9 C s 169 2.861885 7 C s 273 -2.561550 11 C s 126 2.517991 5 C s 281 2.471422 11 C s Vector 533 Occ=0.000000D+00 E= 3.620730D+01 MO Center= 6.4D-01, -2.0D-01, 2.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.405400 9 C s 281 -4.789141 11 C s 277 -4.264092 11 C s 219 3.864020 9 C s 273 3.217970 11 C s 126 3.019767 5 C s 215 -2.996409 9 C s 295 2.333086 11 C dxx 237 -2.301784 9 C dxx 298 2.151496 11 C dyy Vector 534 Occ=0.000000D+00 E= 3.628401D+01 MO Center= -4.8D-01, 3.9D-01, -1.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.457128 8 C s 97 -4.489060 4 C s 190 4.094103 8 C s 252 -4.005119 10 C s 186 -3.495034 8 C s 126 -3.379668 5 C s 281 3.209107 11 C s 430 -3.170725 16 N s 211 -2.718738 8 C dyy 208 -2.676343 8 C dxx Vector 535 Occ=0.000000D+00 E= 3.633328D+01 MO Center= -3.4D-01, -6.0D-01, -2.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.952482 4 C s 252 -4.867351 10 C s 126 -4.778383 5 C s 223 4.427794 9 C s 93 3.565706 4 C s 165 3.517586 7 C s 43 -3.350841 2 N s 89 -3.246691 4 C s 114 -2.650540 4 C dyy 111 -2.495117 4 C dxx Vector 536 Occ=0.000000D+00 E= 3.675308D+01 MO Center= -2.0D-01, -1.3D-01, -1.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.790700 5 C s 252 -4.739850 10 C s 122 4.645808 5 C s 248 -4.219580 10 C s 165 -3.304297 7 C s 118 -3.223361 5 C s 244 2.793606 10 C s 314 2.433259 12 N s 266 2.100200 10 C dxx 139 -2.035935 5 C dzz Vector 537 Occ=0.000000D+00 E= 3.690420D+01 MO Center= 2.6D-01, 6.6D-02, 1.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.064818 9 C s 281 5.086015 11 C s 194 -4.940366 8 C s 97 -4.527223 4 C s 252 -4.319577 10 C s 219 3.268795 9 C s 190 -2.910337 8 C s 277 2.845183 11 C s 215 -2.491567 9 C s 93 -2.404762 4 C s Vector 538 Occ=0.000000D+00 E= 5.107129D+01 MO Center= -1.1D+00, -8.4D-01, -2.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.655979 2 N s 426 -4.992147 16 N s 35 4.227335 2 N s 31 -3.524422 2 N s 422 -3.232338 16 N s 418 2.705046 16 N s 58 -2.205684 2 N dzz 56 -2.171785 2 N dyy 53 -2.147451 2 N dxx 30 2.074517 2 N s Vector 539 Occ=0.000000D+00 E= 5.117921D+01 MO Center= 1.7D+00, 3.3D-01, 7.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.987566 12 N s 306 4.784327 12 N s 426 -4.199497 16 N s 302 -3.901013 12 N s 422 -2.429665 16 N s 324 -2.406079 12 N dxx 327 -2.383628 12 N dyy 301 2.292706 12 N s 318 -2.283421 12 N dxx 321 -2.290165 12 N dyy Vector 540 Occ=0.000000D+00 E= 5.139457D+01 MO Center= -4.0D-01, -2.6D-02, 5.1D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.348500 16 N s 39 5.857883 2 N s 310 3.965478 12 N s 422 3.384778 16 N s 35 3.116602 2 N s 418 -2.935186 16 N s 31 -2.690289 2 N s 306 2.684939 12 N s 302 -2.155763 12 N s 445 -1.947276 16 N dzz Vector 541 Occ=0.000000D+00 E= 6.737647D+01 MO Center= 3.2D+00, -8.3D-02, 1.3D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.653778 12 N s 339 4.936000 13 O s 368 4.827927 14 O s 372 -4.079454 14 O s 343 -3.971434 13 O s 364 3.676274 14 O s 335 3.625026 13 O s 360 -3.069060 14 O s 331 -3.043932 13 O s 359 1.915201 14 O s Vector 542 Occ=0.000000D+00 E= 6.776890D+01 MO Center= -1.5D+00, -1.6D-01, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -6.601950 16 N s 43 6.523609 2 N s 459 4.038821 17 O s 68 3.837077 3 O s 455 -3.628873 17 O s 484 -3.614789 18 O s 14 -3.557534 1 O s 10 3.524058 1 O s 72 -3.416207 3 O s 103 3.002400 4 C py Vector 543 Occ=0.000000D+00 E= 6.784283D+01 MO Center= -1.4D+00, -3.0D-01, -1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.234341 2 N s 430 7.641866 16 N s 10 4.473817 1 O s 14 -4.489173 1 O s 455 4.305373 17 O s 459 -4.080330 17 O s 488 -3.336571 18 O s 72 -3.299050 3 O s 484 3.143373 18 O s 68 3.078682 3 O s Vector 544 Occ=0.000000D+00 E= 6.823413D+01 MO Center= 1.6D+00, 1.1D+00, 9.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 5.899731 15 O s 343 -4.811700 13 O s 372 4.709194 14 O s 223 4.575373 9 C s 368 -4.567315 14 O s 339 3.845031 13 O s 488 -3.678074 18 O s 393 3.338845 15 O s 194 -3.122525 8 C s 430 3.080758 16 N s Vector 545 Occ=0.000000D+00 E= 6.840412D+01 MO Center= 1.4D+00, 1.1D+00, 7.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -5.411743 14 O s 343 5.373871 13 O s 488 -4.863816 18 O s 339 -4.545131 13 O s 368 4.020614 14 O s 484 3.822223 18 O s 397 3.743883 15 O s 459 3.684627 17 O s 317 2.985784 12 N pz 223 2.956200 9 C s Vector 546 Occ=0.000000D+00 E= 6.855123D+01 MO Center= -1.3D+00, -2.9D+00, -5.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -9.135008 3 O s 14 8.823060 1 O s 68 6.607732 3 O s 44 -6.308902 2 N px 10 -6.083629 1 O s 64 3.636941 3 O s 45 3.577821 2 N py 6 -3.356460 1 O s 60 -3.185006 3 O s 2 2.937162 1 O s Vector 547 Occ=0.000000D+00 E= 6.876001D+01 MO Center= -7.0D-01, 2.3D+00, 3.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.465936 17 O s 488 -7.046683 18 O s 455 -5.979152 17 O s 484 5.165614 18 O s 397 -4.664896 15 O s 431 -4.643261 16 N px 432 -4.127536 16 N py 451 -2.997737 17 O s 447 2.702571 17 O s 480 2.674132 18 O s center of mass -------------- x = 0.05619730 y = 0.00638265 z = 0.07184491 moments of inertia (a.u.) ------------------ 4118.751364933773 2.482779006941 -1105.515040835710 2.482779006941 3748.933644609345 -357.599001450621 -1105.515040835710 -357.599001450621 6293.425306302755 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 0.215785 -1.248512 -1.248512 2.712808 1 0 1 0 0.379462 -0.433050 -0.433050 1.245561 1 0 0 1 -0.496400 -1.228387 -1.228387 1.960373 2 2 0 0 -103.435703 -805.090124 -805.090124 1506.744545 2 1 1 0 -0.531042 1.255338 1.255338 -3.041717 2 1 0 1 -9.223241 -292.238324 -292.238324 575.253408 2 0 2 0 -106.589824 -899.560105 -899.560105 1692.530386 2 0 1 1 -2.202590 -91.754752 -91.754752 181.306914 2 0 0 2 -78.667505 -255.893513 -255.893513 433.119521 Line search: step= 1.00 grad=-3.7D-02 hess= 1.7D-02 energy= -961.297302 mode=accept new step= 1.00 predicted energy= -961.297302 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 1 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.45029704 -3.69534380 -0.23090544 2 N 7.0000 -1.08034248 -2.66203151 -0.51460130 3 O 8.0000 -2.24167941 -2.68928736 -0.95055726 4 C 6.0000 -0.47468278 -1.37484801 -0.33615224 5 C 6.0000 -1.24993675 -0.16034795 -0.67423318 6 H 1.0000 -2.31783668 -0.26646851 -0.46865824 7 C 6.0000 -1.30118647 0.00193731 -2.28380430 8 C 6.0000 -0.66422814 1.07084068 -0.08438742 9 C 6.0000 0.63025618 1.10212625 0.43280178 10 C 6.0000 1.35996420 -0.09647235 0.51972331 11 C 6.0000 0.78720210 -1.32657596 0.18485425 12 N 7.0000 2.71334819 -0.08953849 1.05179014 13 O 8.0000 3.57674756 0.57379146 0.48529142 14 O 8.0000 2.95392951 -0.77574217 2.04512904 15 O 8.0000 1.19640637 2.20259053 0.91068374 16 N 7.0000 -1.49625825 2.22202688 -0.01541856 17 O 8.0000 -1.06620892 3.34675868 0.39019271 18 O 8.0000 -2.67133967 2.10912674 -0.38714057 19 H 1.0000 -1.78291612 -0.86900825 -2.72436711 20 H 1.0000 -0.28679126 0.10057460 -2.66877925 21 H 1.0000 -1.88248491 0.88592410 -2.54080460 22 H 1.0000 1.33397722 -2.23686413 0.36548221 23 H 1.0000 0.50957860 2.87665420 0.76775735 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1265.4116009129 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 2.7128078987 1.2455613564 1.9603727976 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 19.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 5.84822E-07 Largest S eigenvalue : 4.81782E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 5.85D-07 8.58D-07 1.38D-06 1.63D-06 4.37D-06 4.82D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 2583.9 Time prior to 1st pass: 2584.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.2973025044 -2.23D+03 1.20D-06 9.75D-08 2673.6 d= 0,ls=0.0,diis 2 -961.2973024453 5.92D-08 8.69D-07 7.42D-07 2760.7 Total DFT energy = -961.297302445280 One electron energy = -3844.774257041967 Coulomb energy = 1739.300457810986 Exchange-Corr. energy = -121.235104127233 Nuclear repulsion energy = 1265.411600912934 Numeric. integr. density = 125.999987535828 Total iterative time = 176.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.906858D+01 MO Center= 1.2D+00, 2.2D+00, 9.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552724 15 O s 389 0.463075 15 O s 397 0.048715 15 O s 223 0.034264 9 C s 194 -0.027341 8 C s 252 -0.025647 10 C s Vector 2 Occ=2.000000D+00 E=-1.905574D+01 MO Center= 3.6D+00, 5.7D-01, 4.9D-01, r^2= 1.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552592 13 O s 331 0.463222 13 O s 343 -0.048173 13 O s 339 0.043234 13 O s 314 0.028478 12 N s Vector 3 Occ=2.000000D+00 E=-1.905525D+01 MO Center= 3.0D+00, -7.8D-01, 2.0D+00, r^2= 1.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552591 14 O s 360 0.463231 14 O s 372 -0.047254 14 O s 368 0.042525 14 O s 314 0.027375 12 N s Vector 4 Occ=2.000000D+00 E=-1.903883D+01 MO Center= -1.1D+00, 3.3D+00, 3.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552713 17 O s 447 0.463213 17 O s 459 -0.061382 17 O s 455 0.048018 17 O s 430 0.046400 16 N s Vector 5 Occ=2.000000D+00 E=-1.903435D+01 MO Center= -2.7D+00, 2.1D+00, -3.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552703 18 O s 476 0.463215 18 O s 488 -0.058313 18 O s 484 0.046464 18 O s 430 0.042708 16 N s 431 -0.027496 16 N px Vector 6 Occ=2.000000D+00 E=-1.903245D+01 MO Center= -2.2D+00, -2.7D+00, -9.5D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552703 3 O s 60 0.463219 3 O s 72 -0.060536 3 O s 68 0.046200 3 O s 43 0.043637 2 N s 44 -0.031226 2 N px Vector 7 Occ=2.000000D+00 E=-1.902861D+01 MO Center= -4.5D-01, -3.7D+00, -2.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552702 1 O s 2 0.463241 1 O s 14 -0.059285 1 O s 10 0.045534 1 O s 43 0.045069 2 N s Vector 8 Occ=2.000000D+00 E=-1.444781D+01 MO Center= 2.7D+00, -9.0D-02, 1.1D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559275 12 N s 302 0.457629 12 N s 310 0.048971 12 N s 306 0.025152 12 N s Vector 9 Occ=2.000000D+00 E=-1.442925D+01 MO Center= -1.5D+00, 2.2D+00, -1.5D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559290 16 N s 418 0.457644 16 N s 426 0.054233 16 N s Vector 10 Occ=2.000000D+00 E=-1.442584D+01 MO Center= -1.1D+00, -2.7D+00, -5.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559282 2 N s 31 0.457657 2 N s 39 0.054264 2 N s Vector 11 Occ=2.000000D+00 E=-1.017654D+01 MO Center= 6.3D-01, 1.1D+00, 4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565288 9 C s 215 0.452629 9 C s 223 0.042749 9 C s 219 0.038204 9 C s Vector 12 Occ=2.000000D+00 E=-1.012081D+01 MO Center= 1.4D+00, -9.6D-02, 5.2D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.564950 10 C s 244 0.452157 10 C s 252 0.059972 10 C s 248 0.034941 10 C s 314 -0.026396 12 N s 266 -0.025733 10 C dxx Vector 13 Occ=2.000000D+00 E=-1.012040D+01 MO Center= -6.6D-01, 1.1D+00, -8.4D-02, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565075 8 C s 186 0.452292 8 C s 194 0.055869 8 C s 190 0.032465 8 C s Vector 14 Occ=2.000000D+00 E=-1.011500D+01 MO Center= -4.7D-01, -1.4D+00, -3.4D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.564682 4 C s 89 0.452004 4 C s 97 0.065888 4 C s 43 -0.030486 2 N s 93 0.030530 4 C s Vector 15 Occ=2.000000D+00 E=-1.010698D+01 MO Center= 7.8D-01, -1.3D+00, 1.8D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564528 11 C s 273 0.452079 11 C s 277 0.040597 11 C s 281 0.032845 11 C s 194 0.026384 8 C s Vector 16 Occ=2.000000D+00 E=-1.010083D+01 MO Center= -1.2D+00, -1.6D-01, -6.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565306 5 C s 118 0.452518 5 C s 122 0.037511 5 C s 126 0.034135 5 C s Vector 17 Occ=2.000000D+00 E=-1.006259D+01 MO Center= -1.3D+00, 1.9D-03, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565205 7 C s 157 0.453010 7 C s 165 0.063895 7 C s 161 0.030511 7 C s Vector 18 Occ=2.000000D+00 E=-1.125254D+00 MO Center= 3.0D+00, -9.0D-02, 1.1D+00, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.388853 12 N s 335 0.269029 13 O s 364 0.264778 14 O s 310 0.173827 12 N s 339 0.155236 13 O s 368 0.153926 14 O s 302 -0.139624 12 N s 314 0.139985 12 N s 257 -0.104232 10 C px 301 -0.092524 12 N s Vector 19 Occ=2.000000D+00 E=-1.096882D+00 MO Center= -1.7D+00, 2.4D+00, -2.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.385999 16 N s 480 0.274512 18 O s 451 0.248299 17 O s 484 0.165070 18 O s 426 0.160787 16 N s 455 0.151277 17 O s 418 -0.137453 16 N s 430 0.115178 16 N s 476 -0.094572 18 O s 417 -0.090887 16 N s Vector 20 Occ=2.000000D+00 E=-1.095694D+00 MO Center= -1.2D+00, -2.9D+00, -5.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.391137 2 N s 64 0.267979 3 O s 6 0.257378 1 O s 68 0.158573 3 O s 10 0.155221 1 O s 39 0.154668 2 N s 31 -0.139126 2 N s 43 0.107337 2 N s 30 -0.092088 2 N s 60 -0.092109 3 O s Vector 21 Occ=2.000000D+00 E=-9.947198D-01 MO Center= 9.0D-01, 2.0D+00, 7.6D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.485959 15 O s 397 0.350378 15 O s 223 0.173860 9 C s 389 -0.166310 15 O s 219 0.149759 9 C s 252 -0.118197 10 C s 388 -0.107739 15 O s 225 -0.104109 9 C py 194 -0.084248 8 C s 544 0.080167 23 H s Vector 22 Occ=2.000000D+00 E=-9.469475D-01 MO Center= 3.0D+00, -9.6D-02, 1.2D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 335 0.360139 13 O s 364 -0.360568 14 O s 368 -0.245521 14 O s 339 0.243601 13 O s 309 -0.150281 12 N pz 308 0.131079 12 N py 331 -0.122067 13 O s 360 0.122327 14 O s 305 -0.106135 12 N pz 304 0.092738 12 N py Vector 23 Occ=2.000000D+00 E=-9.204708D-01 MO Center= -1.2D+00, -3.0D+00, -5.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.359609 1 O s 64 -0.351632 3 O s 10 0.272046 1 O s 68 -0.267094 3 O s 36 0.168976 2 N px 2 -0.123354 1 O s 60 0.120538 3 O s 32 0.118094 2 N px 37 -0.096119 2 N py 1 -0.079882 1 O s Vector 24 Occ=2.000000D+00 E=-9.185925D-01 MO Center= -1.6D+00, 2.6D+00, 4.6D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.374929 17 O s 480 -0.333169 18 O s 455 0.290970 17 O s 484 -0.256411 18 O s 423 0.145014 16 N px 447 -0.128576 17 O s 424 0.114789 16 N py 476 0.114265 18 O s 419 0.101293 16 N px 446 -0.083213 17 O s Vector 25 Occ=2.000000D+00 E=-7.908025D-01 MO Center= 1.4D-01, -2.1D-01, 3.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.219873 10 C s 93 0.210814 4 C s 277 0.205055 11 C s 190 0.182974 8 C s 122 0.170269 5 C s 219 0.151235 9 C s 393 -0.105204 15 O s 244 -0.081273 10 C s 281 0.081176 11 C s 252 0.079300 10 C s Vector 26 Occ=2.000000D+00 E=-7.292963D-01 MO Center= 2.8D-01, 5.2D-01, 1.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.242927 8 C s 248 -0.241552 10 C s 314 0.156969 12 N s 430 -0.150895 16 N s 122 0.148790 5 C s 277 -0.132205 11 C s 307 0.118071 12 N px 480 -0.112301 18 O s 306 -0.110345 12 N s 422 0.108617 16 N s Vector 27 Occ=2.000000D+00 E=-7.166400D-01 MO Center= -2.7D-01, -6.1D-01, -8.6D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.277369 4 C s 43 -0.162449 2 N s 190 -0.160213 8 C s 219 -0.158523 9 C s 248 -0.130729 10 C s 37 0.128780 2 N py 35 0.121553 2 N s 6 -0.117831 1 O s 64 -0.117478 3 O s 430 0.114678 16 N s Vector 28 Occ=2.000000D+00 E=-6.397229D-01 MO Center= -9.5D-01, -3.3D-02, -1.0D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.284577 7 C s 122 0.241330 5 C s 422 -0.134447 16 N s 430 0.131741 16 N s 277 -0.121074 11 C s 126 0.118760 5 C s 43 0.109409 2 N s 451 0.106044 17 O s 157 -0.103194 7 C s 35 -0.098117 2 N s Vector 29 Occ=2.000000D+00 E=-6.187133D-01 MO Center= 7.0D-01, 7.4D-02, 3.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.222285 12 N s 219 -0.186051 9 C s 422 0.150684 16 N s 310 0.146019 12 N s 364 -0.144898 14 O s 335 -0.141689 13 O s 307 -0.137614 12 N px 249 0.135676 10 C px 368 -0.131220 14 O s 339 -0.130441 13 O s Vector 30 Occ=2.000000D+00 E=-6.002892D-01 MO Center= 2.7D-01, -3.9D-01, 1.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 0.287910 11 C s 219 -0.257355 9 C s 35 -0.174784 2 N s 250 -0.131231 10 C py 64 0.129068 3 O s 68 0.116917 3 O s 223 -0.112801 9 C s 395 0.105559 15 O py 273 -0.102255 11 C s 393 0.102284 15 O s Vector 31 Occ=2.000000D+00 E=-5.481947D-01 MO Center= -7.4D-01, 1.5D-01, -1.2D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.322189 7 C s 122 -0.202266 5 C s 422 0.113250 16 N s 157 -0.112420 7 C s 165 0.103395 7 C s 306 -0.103772 12 N s 455 -0.092973 17 O s 126 -0.090897 5 C s 219 0.090644 9 C s 277 0.086328 11 C s Vector 32 Occ=2.000000D+00 E=-5.108516D-01 MO Center= -1.3D-01, 1.2D+00, 1.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.198173 16 N s 480 -0.163862 18 O s 220 0.158346 9 C px 484 -0.159127 18 O s 395 -0.149746 15 O py 194 -0.141070 8 C s 190 -0.139502 8 C s 455 -0.127027 17 O s 122 0.114290 5 C s 35 -0.113582 2 N s Vector 33 Occ=2.000000D+00 E=-4.816255D-01 MO Center= 1.3D+00, -4.5D-01, 4.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.228714 12 N s 339 -0.203739 13 O s 335 -0.197029 13 O s 368 -0.189055 14 O s 364 -0.182311 14 O s 248 -0.178990 10 C s 35 -0.160406 2 N s 68 0.145156 3 O s 64 0.136270 3 O s 310 0.127838 12 N s Vector 34 Occ=2.000000D+00 E=-4.542528D-01 MO Center= -1.7D-01, 4.6D-01, 1.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 -0.152904 17 O s 455 -0.152568 17 O s 484 -0.149474 18 O s 422 0.148624 16 N s 395 0.133722 15 O py 480 -0.133422 18 O s 68 -0.128198 3 O s 430 0.120911 16 N s 64 -0.112004 3 O s 169 0.104190 7 C s Vector 35 Occ=2.000000D+00 E=-4.463220D-01 MO Center= 1.4D-01, -1.2D-01, 1.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.163953 1 O s 6 0.155632 1 O s 455 -0.156000 17 O s 451 -0.148755 17 O s 35 -0.122325 2 N s 314 -0.119809 12 N s 430 0.114493 16 N s 488 -0.108170 18 O s 37 0.099991 2 N py 191 0.099885 8 C px Vector 36 Occ=2.000000D+00 E=-4.442761D-01 MO Center= 1.1D+00, 1.0D-01, 5.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 0.168011 12 N py 395 0.159569 15 O py 221 -0.126469 9 C py 169 -0.121104 7 C s 312 0.112116 12 N py 399 0.111906 15 O py 68 0.110766 3 O s 304 0.111141 12 N py 391 0.109420 15 O py 122 -0.103016 5 C s Vector 37 Occ=2.000000D+00 E=-4.220795D-01 MO Center= 3.9D-01, -3.6D-01, 2.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.148241 12 N px 43 -0.129892 2 N s 10 0.121573 1 O s 169 -0.121477 7 C s 257 -0.120604 10 C px 37 0.119041 2 N py 248 0.114639 10 C s 249 -0.114569 10 C px 6 0.113325 1 O s 314 0.111851 12 N s Vector 38 Occ=2.000000D+00 E=-4.174868D-01 MO Center= 1.3D+00, 5.6D-01, 5.9D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 0.186073 13 O s 309 0.177092 12 N pz 425 0.170627 16 N pz 335 0.149404 13 O s 368 -0.146077 14 O s 169 -0.133170 7 C s 337 0.131219 13 O py 305 0.116494 12 N pz 364 -0.114487 14 O s 421 0.112292 16 N pz Vector 39 Occ=2.000000D+00 E=-4.126898D-01 MO Center= 1.9D-01, 7.9D-01, 3.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 425 0.216336 16 N pz 368 0.155679 14 O s 421 0.142216 16 N pz 429 0.141633 16 N pz 309 -0.138663 12 N pz 339 -0.135132 13 O s 364 0.129655 14 O s 454 0.113828 17 O pz 335 -0.107065 13 O s 336 -0.105616 13 O px Vector 40 Occ=2.000000D+00 E=-4.102762D-01 MO Center= -6.6D-01, -1.9D+00, -3.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.278498 2 N pz 34 0.182917 2 N pz 42 0.176877 2 N pz 169 -0.136592 7 C s 9 0.135530 1 O pz 43 -0.124667 2 N s 67 0.123884 3 O pz 126 -0.117351 5 C s 133 -0.105733 5 C pz 13 0.102262 1 O pz Vector 41 Occ=2.000000D+00 E=-4.052473D-01 MO Center= -1.3D+00, -1.3D-02, -3.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 0.181066 18 O s 423 0.178499 16 N px 480 0.150627 18 O s 36 -0.144542 2 N px 481 -0.119740 18 O px 68 -0.118635 3 O s 419 0.117994 16 N px 430 -0.113182 16 N s 192 0.108976 8 C py 124 -0.108169 5 C py Vector 42 Occ=2.000000D+00 E=-3.997462D-01 MO Center= 8.2D-01, -1.3D-01, 3.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 0.187948 12 N py 93 -0.128936 4 C s 304 0.123431 12 N py 455 -0.119747 17 O s 278 0.116071 11 C px 367 0.109804 14 O pz 312 0.109198 12 N py 338 0.108808 13 O pz 535 0.109151 22 H s 424 0.107142 16 N py Vector 43 Occ=2.000000D+00 E=-3.897838D-01 MO Center= -1.3D+00, -8.3D-01, -3.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.189438 1 O s 68 -0.187852 3 O s 36 -0.177445 2 N px 484 -0.156746 18 O s 8 -0.153673 1 O py 65 0.148884 3 O px 6 0.143625 1 O s 64 -0.143386 3 O s 481 0.132081 18 O px 455 0.130887 17 O s Vector 44 Occ=2.000000D+00 E=-3.721603D-01 MO Center= -5.3D-01, 4.8D-01, -6.6D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.154680 15 O px 397 0.139445 15 O s 481 -0.134538 18 O px 484 0.130734 18 O s 10 0.124792 1 O s 393 0.118903 15 O s 398 0.119324 15 O px 124 0.109548 5 C py 390 0.108690 15 O px 190 0.100860 8 C s Vector 45 Occ=2.000000D+00 E=-3.431714D-01 MO Center= -1.6D-01, -3.6D-01, -3.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.149708 10 C py 123 -0.129669 5 C px 278 -0.123358 11 C px 279 -0.120029 11 C py 162 -0.119411 7 C px 246 0.105920 10 C py 94 0.100299 4 C px 65 0.094303 3 O px 147 0.091691 6 H s 119 -0.090862 5 C px Vector 46 Occ=2.000000D+00 E=-3.337233D-01 MO Center= 5.2D-01, 1.0D+00, 3.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.222890 15 O pz 400 0.194714 15 O pz 222 0.164078 9 C pz 392 0.152324 15 O pz 218 0.108272 9 C pz 220 -0.103147 9 C px 250 -0.096462 10 C py 395 -0.089825 15 O py 131 0.087424 5 C px 230 0.086427 9 C pz Vector 47 Occ=2.000000D+00 E=-3.233654D-01 MO Center= 2.3D-02, -1.1D-01, -3.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.155926 11 C py 396 -0.143059 15 O pz 163 0.127752 7 C py 535 -0.125964 22 H s 400 -0.118503 15 O pz 525 0.113598 21 H s 221 0.110399 9 C py 275 0.110412 11 C py 124 0.106573 5 C py 534 -0.104666 22 H s Vector 48 Occ=2.000000D+00 E=-3.120453D-01 MO Center= 6.1D-02, 1.0D+00, -4.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.242748 15 O px 398 0.200506 15 O px 390 0.169063 15 O px 397 0.159931 15 O s 162 -0.132781 7 C px 505 0.129076 19 H s 393 0.116015 15 O s 222 -0.108177 9 C pz 158 -0.095869 7 C px 504 0.094671 19 H s Vector 49 Occ=2.000000D+00 E=-2.792203D-01 MO Center= -5.1D-01, 1.3D-01, -7.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.218705 5 C pz 164 -0.189067 7 C pz 169 -0.180630 7 C s 396 -0.160384 15 O pz 121 0.144049 5 C pz 168 -0.141299 7 C pz 400 -0.141193 15 O pz 133 -0.128040 5 C pz 160 -0.128224 7 C pz 129 0.127100 5 C pz Vector 50 Occ=2.000000D+00 E=-2.748536D-01 MO Center= -1.1D+00, 3.3D-02, -1.6D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.225748 7 C py 525 0.177075 21 H s 159 0.163376 7 C py 505 -0.163469 19 H s 167 0.160859 7 C py 124 -0.138738 5 C py 524 0.127947 21 H s 504 -0.118883 19 H s 128 -0.112452 5 C py 394 0.095975 15 O px Vector 51 Occ=2.000000D+00 E=-2.609578D-01 MO Center= -9.2D-01, 3.0D-02, -1.2D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.191654 5 C px 162 -0.192590 7 C px 515 -0.174764 20 H s 147 -0.154040 6 H s 127 0.148689 5 C px 158 -0.138835 7 C px 119 0.132807 5 C px 166 -0.133436 7 C px 514 -0.125364 20 H s 146 -0.115745 6 H s Vector 52 Occ=2.000000D+00 E=-2.314407D-01 MO Center= 9.6D-01, -3.5D-01, 3.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.174494 11 C pz 251 0.160943 10 C pz 365 -0.132172 14 O px 284 0.128557 11 C pz 255 0.125368 10 C pz 396 -0.123801 15 O pz 169 -0.123140 7 C s 366 -0.121486 14 O py 369 -0.120969 14 O px 276 0.115391 11 C pz Vector 53 Occ=2.000000D+00 E=-2.157851D-01 MO Center= 1.7D+00, 4.3D-01, 7.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.218857 13 O px 365 0.199165 14 O px 340 0.191804 13 O px 369 0.180618 14 O px 332 0.154241 13 O px 361 0.140435 14 O px 452 -0.117475 17 O px 338 0.115570 13 O pz 342 0.111985 13 O pz 430 0.112366 16 N s Vector 54 Occ=2.000000D+00 E=-2.113863D-01 MO Center= 3.1D+00, -7.2D-02, 1.2D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.351783 10 C px 337 -0.244604 13 O py 366 0.227805 14 O py 341 -0.217441 13 O py 370 0.205429 14 O py 314 -0.194838 12 N s 338 -0.195661 13 O pz 342 -0.183655 13 O pz 367 0.173499 14 O pz 333 -0.168450 13 O py Vector 55 Occ=2.000000D+00 E=-2.022645D-01 MO Center= -3.1D-01, 2.0D+00, 3.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.296849 16 N s 452 -0.228986 17 O px 456 -0.220587 17 O px 482 0.178858 18 O py 486 0.169482 18 O py 200 -0.166002 8 C py 448 -0.159714 17 O px 314 -0.152726 12 N s 453 0.143274 17 O py 457 0.132537 17 O py Vector 56 Occ=2.000000D+00 E=-1.982491D-01 MO Center= -1.6D+00, 2.5D+00, 4.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.300017 17 O pz 458 0.282027 17 O pz 483 -0.267042 18 O pz 487 -0.245523 18 O pz 450 0.207061 17 O pz 479 -0.183781 18 O pz 453 -0.098644 17 O py 481 0.095791 18 O px 430 0.092450 16 N s 457 -0.090892 17 O py Vector 57 Occ=2.000000D+00 E=-1.952780D-01 MO Center= -1.1D+00, -2.6D+00, -4.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 -0.258584 3 O py 43 0.243721 2 N s 70 -0.244240 3 O py 8 -0.212003 1 O py 12 -0.186132 1 O py 62 -0.181885 3 O py 7 -0.164804 1 O px 11 -0.162905 1 O px 4 -0.150535 1 O py 103 0.131063 4 C py Vector 58 Occ=2.000000D+00 E=-1.928641D-01 MO Center= -1.5D-01, -2.1D+00, -1.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.257734 3 O pz 71 0.237808 3 O pz 9 -0.223658 1 O pz 13 -0.204782 1 O pz 63 0.177537 3 O pz 5 -0.154073 1 O pz 365 -0.146971 14 O px 369 -0.142394 14 O px 43 -0.136408 2 N s 338 0.128761 13 O pz Vector 59 Occ=2.000000D+00 E=-1.880896D-01 MO Center= 9.4D-01, -9.2D-01, 3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 -0.197113 14 O px 369 -0.191623 14 O px 9 0.185194 1 O pz 338 0.175573 13 O pz 13 0.171519 1 O pz 342 0.156606 13 O pz 361 -0.135814 14 O px 67 -0.131481 3 O pz 5 0.127531 1 O pz 334 0.121902 13 O pz Vector 60 Occ=2.000000D+00 E=-1.781578D-01 MO Center= -1.4D+00, 1.9D+00, 1.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.319619 18 O py 486 0.302922 18 O py 452 0.230621 17 O px 478 0.222394 18 O py 456 0.216952 17 O px 488 -0.163540 18 O s 448 0.160549 17 O px 132 -0.141233 5 C py 431 -0.139384 16 N px 430 0.109708 16 N s Vector 61 Occ=2.000000D+00 E=-1.713986D-01 MO Center= -1.2D+00, -2.8D+00, -5.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.302023 3 O py 70 0.289097 3 O py 7 -0.265392 1 O px 11 -0.241204 1 O px 62 0.209825 3 O py 72 0.187888 3 O s 3 -0.186112 1 O px 44 0.178317 2 N px 14 -0.140866 1 O s 12 -0.122147 1 O py Vector 62 Occ=2.000000D+00 E=-1.580101D-01 MO Center= -1.8D-01, 6.5D-01, 1.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.198595 8 C pz 396 -0.188382 15 O pz 400 -0.183353 15 O pz 197 0.178730 8 C pz 201 0.157828 8 C pz 222 0.138508 9 C pz 96 -0.134490 4 C pz 189 0.131307 8 C pz 392 -0.129109 15 O pz 100 -0.126239 4 C pz Vector 63 Occ=2.000000D+00 E=-9.042929D-02 MO Center= -1.6D-01, -1.5D-01, -1.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 -0.197821 10 C pz 100 0.196685 4 C pz 255 -0.188372 10 C pz 96 0.183349 4 C pz 197 0.159895 8 C pz 193 0.158344 8 C pz 247 -0.129202 10 C pz 92 0.120321 4 C pz 164 0.111374 7 C pz 13 -0.108828 1 O pz Vector 64 Occ=0.000000D+00 E= 1.218947D-02 MO Center= -6.5D-01, -2.2D-01, -8.4D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 0.258713 12 N s 288 -0.217119 11 C pz 42 0.204341 2 N pz 429 -0.205097 16 N pz 507 0.203732 19 H s 226 0.199304 9 C pz 284 -0.191383 11 C pz 38 0.179990 2 N pz 425 -0.179538 16 N pz 527 -0.175008 21 H s Vector 65 Occ=0.000000D+00 E= 2.005371D-02 MO Center= 2.1D+00, -1.5D-01, 8.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 0.293906 22 H s 312 0.282490 12 N py 287 0.272823 11 C py 131 -0.254724 5 C px 199 0.248773 8 C px 308 0.248827 12 N py 313 0.236581 12 N pz 317 0.224526 12 N pz 149 -0.204456 6 H s 341 -0.202537 13 O py Vector 66 Occ=0.000000D+00 E= 6.093928D-02 MO Center= -3.6D-01, -8.8D-03, -2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.649147 7 C s 527 -0.550527 21 H s 507 -0.488927 19 H s 130 -0.387086 5 C s 149 0.382554 6 H s 131 0.368500 5 C px 259 -0.341085 10 C pz 165 0.279669 7 C s 433 -0.273671 16 N pz 429 -0.252077 16 N pz Vector 67 Occ=0.000000D+00 E= 9.129046D-02 MO Center= -4.6D-01, 1.3D-01, -2.4D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.552754 7 C s 133 4.162928 5 C pz 130 -3.288973 5 C s 517 -2.507463 20 H s 199 2.070920 8 C px 430 2.079523 16 N s 102 1.982227 4 C px 43 1.856146 2 N s 172 1.817374 7 C pz 314 1.706801 12 N s Vector 68 Occ=0.000000D+00 E= 1.073770D-01 MO Center= 3.7D-02, 6.9D-01, -5.0D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.376476 7 C s 130 -3.317577 5 C s 133 2.712968 5 C pz 537 2.392924 22 H s 257 2.224695 10 C px 200 1.911207 8 C py 547 1.915840 23 H s 314 -1.761753 12 N s 527 -1.716205 21 H s 149 1.657890 6 H s Vector 69 Occ=0.000000D+00 E= 1.102565D-01 MO Center= 1.2D+00, -3.1D-01, 2.3D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.860630 22 H s 287 4.858534 11 C py 229 3.424891 9 C py 286 -2.686815 11 C px 547 -2.527968 23 H s 103 -2.164433 4 C py 430 1.877039 16 N s 132 1.796510 5 C py 258 -1.691255 10 C py 131 -1.645685 5 C px Vector 70 Occ=0.000000D+00 E= 1.160893D-01 MO Center= -2.2D+00, -1.8D-01, -1.0D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.486633 6 H s 169 5.157854 7 C s 131 4.121982 5 C px 130 -3.363055 5 C s 517 -2.761171 20 H s 198 -1.625874 8 C s 256 -1.482803 10 C s 101 -1.401396 4 C s 285 -1.381355 11 C s 148 1.370078 6 H s Vector 71 Occ=0.000000D+00 E= 1.276677D-01 MO Center= -4.5D-01, -5.3D-01, -1.7D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 1.330407 4 C pz 430 1.283314 16 N s 43 1.242213 2 N s 286 1.247077 11 C px 527 1.197011 21 H s 537 -1.143134 22 H s 199 0.974092 8 C px 130 -0.811449 5 C s 287 -0.786795 11 C py 103 0.755137 4 C py Vector 72 Occ=0.000000D+00 E= 1.327369D-01 MO Center= -1.5D-01, 8.2D-02, -1.0D+00, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 5.100633 5 C px 517 4.634290 20 H s 527 -4.135606 21 H s 43 -3.948850 2 N s 537 -3.546003 22 H s 149 3.466905 6 H s 430 -3.144408 16 N s 170 -2.756879 7 C px 103 -2.732947 4 C py 286 2.543201 11 C px Vector 73 Occ=0.000000D+00 E= 1.351136D-01 MO Center= -1.6D+00, 1.2D-01, -2.6D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 5.251118 19 H s 527 -3.361810 21 H s 171 2.024654 7 C py 200 -1.926812 8 C py 547 1.697925 23 H s 517 -1.423996 20 H s 149 -1.364611 6 H s 131 -1.246474 5 C px 430 1.068148 16 N s 169 -0.914148 7 C s Vector 74 Occ=0.000000D+00 E= 1.508031D-01 MO Center= 1.2D+00, -1.3D-01, 3.7D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 12.245597 10 C px 314 -7.515371 12 N s 102 6.192731 4 C px 199 6.168319 8 C px 43 4.840238 2 N s 103 4.691648 4 C py 430 4.313943 16 N s 259 4.100813 10 C pz 228 -3.769307 9 C px 286 -3.745168 11 C px Vector 75 Occ=0.000000D+00 E= 1.567235D-01 MO Center= -7.7D-01, 4.6D-01, -4.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.395560 16 N s 43 4.822549 2 N s 149 3.875557 6 H s 130 -3.624105 5 C s 517 3.557231 20 H s 256 -2.349747 10 C s 101 -2.225228 4 C s 199 2.200997 8 C px 227 -2.206410 9 C s 547 2.170574 23 H s Vector 76 Occ=0.000000D+00 E= 1.638038D-01 MO Center= -4.9D-01, -7.2D-02, -2.0D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.786278 7 C s 133 11.091265 5 C pz 130 -9.789278 5 C s 199 8.165841 8 C px 430 8.133776 16 N s 172 7.745880 7 C pz 102 7.409596 4 C px 43 6.606538 2 N s 131 -5.624013 5 C px 198 -4.894045 8 C s Vector 77 Occ=0.000000D+00 E= 1.699402D-01 MO Center= -6.5D-02, 7.3D-02, -5.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.476913 7 C s 132 -4.564696 5 C py 130 -3.328331 5 C s 171 2.713074 7 C py 133 2.416541 5 C pz 430 2.225489 16 N s 432 -2.087364 16 N py 198 -2.059495 8 C s 527 -2.062803 21 H s 199 2.025721 8 C px Vector 78 Occ=0.000000D+00 E= 1.736457D-01 MO Center= -8.2D-01, 1.5D-01, -2.3D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.433636 8 C py 103 6.507021 4 C py 430 -5.759981 16 N s 43 5.455884 2 N s 527 -4.366096 21 H s 132 -4.248952 5 C py 507 4.073983 19 H s 171 3.055396 7 C py 199 -2.744279 8 C px 537 2.583610 22 H s Vector 79 Occ=0.000000D+00 E= 1.830300D-01 MO Center= 8.8D-02, -3.3D-01, -6.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.074270 7 C s 130 -5.553174 5 C s 133 5.267055 5 C pz 102 3.635050 4 C px 430 3.541938 16 N s 132 3.481408 5 C py 199 3.398807 8 C px 198 -3.028246 8 C s 171 -2.836100 7 C py 101 -2.803991 4 C s Vector 80 Occ=0.000000D+00 E= 1.844608D-01 MO Center= 4.3D-01, 2.4D-01, -3.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 6.275355 7 C s 229 -3.712097 9 C py 537 -3.420123 22 H s 257 2.778430 10 C px 149 -2.429973 6 H s 43 -2.331039 2 N s 133 2.274586 5 C pz 401 2.172027 15 O s 256 2.145961 10 C s 103 -2.063152 4 C py Vector 81 Occ=0.000000D+00 E= 1.958601D-01 MO Center= 9.1D-01, -3.3D-02, 3.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.009976 7 C s 133 5.208759 5 C pz 199 4.579263 8 C px 102 4.483491 4 C px 287 -4.476160 11 C py 43 4.418389 2 N s 343 3.906108 13 O s 430 3.591232 16 N s 103 3.431636 4 C py 130 -3.429453 5 C s Vector 82 Occ=0.000000D+00 E= 2.012510D-01 MO Center= 1.6D-01, 2.9D-01, 4.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.596244 2 N s 314 6.554711 12 N s 230 4.262960 9 C pz 257 -4.248475 10 C px 132 3.909675 5 C py 229 3.706794 9 C py 228 3.553043 9 C px 201 -3.493163 8 C pz 547 -2.909619 23 H s 14 -2.384977 1 O s Vector 83 Occ=0.000000D+00 E= 2.048164D-01 MO Center= 2.8D-01, -5.7D-01, 2.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 6.951807 7 C s 257 -5.510477 10 C px 286 5.479395 11 C px 537 -4.990362 22 H s 287 -4.373451 11 C py 259 -3.480303 10 C pz 132 -3.159756 5 C py 43 3.041858 2 N s 314 2.913365 12 N s 430 -2.856499 16 N s Vector 84 Occ=0.000000D+00 E= 2.094260D-01 MO Center= -1.2D-01, -4.4D-01, -4.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.524956 7 C s 314 11.025699 12 N s 257 -10.162688 10 C px 228 4.694947 9 C px 133 4.613464 5 C pz 286 4.342583 11 C px 130 -3.737560 5 C s 372 -3.463084 14 O s 517 -3.354085 20 H s 170 2.321065 7 C px Vector 85 Occ=0.000000D+00 E= 2.144199D-01 MO Center= 3.6D-01, -4.6D-01, 3.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 4.798262 8 C px 169 4.585094 7 C s 228 -3.854492 9 C px 257 2.845300 10 C px 287 2.722280 11 C py 130 -2.642583 5 C s 372 -2.518424 14 O s 430 2.430231 16 N s 343 2.327873 13 O s 317 2.215334 12 N pz Vector 86 Occ=0.000000D+00 E= 2.174669D-01 MO Center= -2.5D-01, -9.2D-01, -9.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.656304 7 C s 286 -6.692031 11 C px 287 6.425507 11 C py 537 6.379559 22 H s 131 -5.601197 5 C px 133 5.190122 5 C pz 102 3.873339 4 C px 103 -3.805054 4 C py 527 -3.441350 21 H s 130 -3.396170 5 C s Vector 87 Occ=0.000000D+00 E= 2.246862D-01 MO Center= -5.9D-02, 3.8D-01, -1.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.096782 7 C s 430 -5.591145 16 N s 130 -4.800902 5 C s 172 4.188387 7 C pz 459 3.888195 17 O s 133 3.596291 5 C pz 257 3.584029 10 C px 372 3.569714 14 O s 537 3.583101 22 H s 507 3.442381 19 H s Vector 88 Occ=0.000000D+00 E= 2.279045D-01 MO Center= -1.6D+00, 8.9D-02, -7.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.409500 7 C s 130 -9.733466 5 C s 131 9.712176 5 C px 149 7.836921 6 H s 133 4.871573 5 C pz 172 4.183940 7 C pz 198 -4.166833 8 C s 201 3.842000 8 C pz 101 -3.736117 4 C s 102 3.671253 4 C px Vector 89 Occ=0.000000D+00 E= 2.376897D-01 MO Center= 2.5D-01, -9.9D-02, 3.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 259 7.262238 10 C pz 229 -6.538911 9 C py 43 6.256839 2 N s 103 5.956611 4 C py 314 -5.664251 12 N s 102 5.430725 4 C px 287 -5.030528 11 C py 257 4.818293 10 C px 372 4.222908 14 O s 200 3.977158 8 C py Vector 90 Occ=0.000000D+00 E= 2.407515D-01 MO Center= 6.1D-01, -1.4D-01, 6.0D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.165576 7 C s 201 -6.670717 8 C pz 230 5.493892 9 C pz 343 -5.341531 13 O s 200 4.431157 8 C py 372 4.098185 14 O s 133 3.640900 5 C pz 130 -3.587841 5 C s 314 3.218223 12 N s 257 -3.170036 10 C px Vector 91 Occ=0.000000D+00 E= 2.455635D-01 MO Center= 6.6D-01, 3.5D-01, 2.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.919559 12 N s 43 7.493828 2 N s 287 -7.183429 11 C py 229 -6.912465 9 C py 103 4.630184 4 C py 258 4.623202 10 C py 343 -3.787781 13 O s 537 -3.730581 22 H s 104 -3.701902 4 C pz 288 3.548971 11 C pz Vector 92 Occ=0.000000D+00 E= 2.474670D-01 MO Center= -8.8D-01, 3.2D-01, -1.9D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 9.230965 5 C px 517 8.654610 20 H s 170 -7.676908 7 C px 43 -7.182349 2 N s 430 -7.180530 16 N s 507 -6.649016 19 H s 169 5.854214 7 C s 200 5.516715 8 C py 133 4.765326 5 C pz 103 -3.827904 4 C py Vector 93 Occ=0.000000D+00 E= 2.517341D-01 MO Center= -2.1D-01, -6.0D-01, -1.7D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.680995 7 C s 430 -8.207116 16 N s 133 7.105222 5 C pz 200 6.773819 8 C py 259 -6.205624 10 C pz 14 -5.902119 1 O s 372 -5.817425 14 O s 72 5.453668 3 O s 229 -5.240184 9 C py 317 5.112592 12 N pz Vector 94 Occ=0.000000D+00 E= 2.530953D-01 MO Center= -6.1D-01, 8.1D-01, -9.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.498463 7 C s 199 8.227011 8 C px 130 -7.072929 5 C s 527 6.953712 21 H s 170 5.558268 7 C px 517 -5.377775 20 H s 102 5.256571 4 C px 430 4.470875 16 N s 198 -4.144607 8 C s 131 -3.928175 5 C px Vector 95 Occ=0.000000D+00 E= 2.582266D-01 MO Center= -1.0D-01, 9.9D-02, -8.8D-04, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 8.801181 5 C pz 257 6.056113 10 C px 230 5.984226 9 C pz 43 -5.647065 2 N s 104 -5.675272 4 C pz 259 -5.466841 10 C pz 169 5.394458 7 C s 131 4.983338 5 C px 314 -4.886440 12 N s 288 4.778264 11 C pz Vector 96 Occ=0.000000D+00 E= 2.593445D-01 MO Center= 3.3D-01, 3.4D-01, -5.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.739660 12 N s 257 -12.272344 10 C px 228 9.353999 9 C px 459 -7.418998 17 O s 430 7.028649 16 N s 431 5.500878 16 N px 507 5.317325 19 H s 43 -5.007558 2 N s 199 -4.796368 8 C px 432 4.768183 16 N py Vector 97 Occ=0.000000D+00 E= 2.608314D-01 MO Center= -8.4D-02, -1.7D-01, -5.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 -7.331577 8 C py 199 7.016830 8 C px 430 6.165518 16 N s 103 -5.599254 4 C py 228 -5.093543 9 C px 43 -4.969770 2 N s 258 -4.784130 10 C py 229 4.425978 9 C py 537 -4.031747 22 H s 72 4.001030 3 O s Vector 98 Occ=0.000000D+00 E= 2.691743D-01 MO Center= -4.1D-01, -4.2D-01, -3.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.103898 7 C s 133 13.196082 5 C pz 130 -11.002659 5 C s 257 -9.265648 10 C px 228 8.936886 9 C px 172 8.789763 7 C pz 286 8.464790 11 C px 131 6.619219 5 C px 198 -5.841063 8 C s 103 -5.774694 4 C py Vector 99 Occ=0.000000D+00 E= 2.831565D-01 MO Center= -7.3D-01, 1.4D-01, -1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 20.168375 16 N s 169 13.534604 7 C s 200 -13.039626 8 C py 103 -11.962220 4 C py 199 11.553086 8 C px 43 -10.629148 2 N s 133 6.409058 5 C pz 130 -5.737185 5 C s 459 -5.412488 17 O s 132 4.851388 5 C py Vector 100 Occ=0.000000D+00 E= 2.842800D-01 MO Center= -5.1D-01, -7.2D-02, 6.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.278004 16 N s 43 12.966202 2 N s 133 7.725717 5 C pz 200 -7.352113 8 C py 459 -7.129507 17 O s 169 6.436550 7 C s 256 -6.176461 10 C s 130 -5.807362 5 C s 14 -5.654320 1 O s 199 4.777885 8 C px Vector 101 Occ=0.000000D+00 E= 2.871142D-01 MO Center= 6.8D-01, -2.7D-01, 1.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 22.436800 10 C px 169 21.212206 7 C s 314 -16.422930 12 N s 102 15.178651 4 C px 43 13.979899 2 N s 199 11.470812 8 C px 286 -10.050205 11 C px 131 -8.376078 5 C px 228 -8.307464 9 C px 430 7.935485 16 N s Vector 102 Occ=0.000000D+00 E= 2.900868D-01 MO Center= -8.0D-01, 1.4D-02, -5.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.584121 7 C s 132 -7.911246 5 C py 14 -7.285435 1 O s 133 7.218197 5 C pz 44 7.086722 2 N px 72 5.949208 3 O s 172 5.215311 7 C pz 45 -4.908414 2 N py 430 4.508791 16 N s 459 -4.247475 17 O s Vector 103 Occ=0.000000D+00 E= 2.942238D-01 MO Center= -4.6D-01, -1.2D-01, -4.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 27.030015 7 C s 130 -15.282657 5 C s 133 15.240379 5 C pz 43 13.246175 2 N s 102 11.424564 4 C px 199 9.988422 8 C px 314 8.899035 12 N s 430 8.195874 16 N s 198 -7.805164 8 C s 101 -7.159527 4 C s Vector 104 Occ=0.000000D+00 E= 2.959393D-01 MO Center= -5.3D-01, -2.6D-01, -7.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.606597 2 N s 169 12.466789 7 C s 103 11.598770 4 C py 14 -6.148566 1 O s 102 5.520716 4 C px 132 -5.456517 5 C py 130 -5.088963 5 C s 287 -4.456159 11 C py 172 4.395651 7 C pz 104 4.347563 4 C pz Vector 105 Occ=0.000000D+00 E= 2.992666D-01 MO Center= -1.7D-01, -1.4D-01, -6.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 13.299855 5 C pz 314 10.607225 12 N s 169 9.035079 7 C s 257 -9.011463 10 C px 104 -8.752628 4 C pz 259 -8.575799 10 C pz 201 -8.191834 8 C pz 103 -6.730930 4 C py 430 -6.416031 16 N s 230 6.367288 9 C pz Vector 106 Occ=0.000000D+00 E= 3.024826D-01 MO Center= -6.3D-01, -8.3D-01, -4.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -8.007810 16 N s 132 7.946029 5 C py 44 -6.815059 2 N px 488 5.681495 18 O s 103 -5.544752 4 C py 14 5.409472 1 O s 43 -5.315812 2 N s 229 -4.930781 9 C py 72 -4.840952 3 O s 431 4.747079 16 N px Vector 107 Occ=0.000000D+00 E= 3.105138D-01 MO Center= 6.4D-01, -3.4D-01, 4.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -17.501593 12 N s 257 16.377686 10 C px 430 11.805238 16 N s 199 10.636972 8 C px 169 9.305060 7 C s 43 8.361540 2 N s 133 7.652240 5 C pz 200 -7.133716 8 C py 103 6.514208 4 C py 229 6.462958 9 C py Vector 108 Occ=0.000000D+00 E= 3.161559D-01 MO Center= 6.2D-01, -2.3D-01, 7.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.682452 10 C px 430 -7.180276 16 N s 43 6.864483 2 N s 286 -6.283123 11 C px 314 -5.510728 12 N s 102 3.855771 4 C px 103 3.772879 4 C py 537 3.663417 22 H s 488 3.619505 18 O s 72 -3.583754 3 O s Vector 109 Occ=0.000000D+00 E= 3.244327D-01 MO Center= -1.6D-01, 9.2D-01, 1.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.801682 16 N s 200 -10.692507 8 C py 459 -9.482687 17 O s 43 8.714277 2 N s 132 7.563655 5 C py 102 7.079524 4 C px 131 -6.722853 5 C px 431 6.001474 16 N px 229 5.683906 9 C py 199 4.918820 8 C px Vector 110 Occ=0.000000D+00 E= 3.317557D-01 MO Center= -3.2D-01, -7.1D-02, -7.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 18.904920 2 N s 103 10.259175 4 C py 169 7.329727 7 C s 200 6.960001 8 C py 314 6.951733 12 N s 102 6.122482 4 C px 130 -5.255410 5 C s 72 -5.108582 3 O s 430 -4.958718 16 N s 227 -4.119789 9 C s Vector 111 Occ=0.000000D+00 E= 3.360603D-01 MO Center= -3.8D-01, 3.9D-01, -2.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.822363 7 C s 430 18.711065 16 N s 133 12.829904 5 C pz 199 11.804241 8 C px 130 -11.251500 5 C s 200 -8.729114 8 C py 43 7.344113 2 N s 102 7.319496 4 C px 172 6.381526 7 C pz 256 -6.200214 10 C s Vector 112 Occ=0.000000D+00 E= 3.425510D-01 MO Center= -3.1D-01, 8.2D-02, -5.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.120945 16 N s 169 8.325782 7 C s 132 -8.151365 5 C py 199 7.436601 8 C px 133 7.381546 5 C pz 314 -6.932475 12 N s 104 -4.369376 4 C pz 130 -4.313250 5 C s 259 4.235932 10 C pz 372 3.747173 14 O s Vector 113 Occ=0.000000D+00 E= 3.452990D-01 MO Center= -5.3D-01, 2.3D-01, -4.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.513441 2 N s 430 -5.675147 16 N s 257 -4.792123 10 C px 103 3.768856 4 C py 200 3.362064 8 C py 194 3.228557 8 C s 130 -2.485836 5 C s 286 2.425251 11 C px 170 2.334377 7 C px 169 2.252784 7 C s Vector 114 Occ=0.000000D+00 E= 3.533690D-01 MO Center= 3.4D-01, -3.5D-01, 2.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.778952 2 N s 316 5.324095 12 N py 103 4.394291 4 C py 104 4.250227 4 C pz 372 3.538995 14 O s 286 3.117385 11 C px 228 -2.992271 9 C px 430 -2.855574 16 N s 14 -2.826555 1 O s 314 -2.825707 12 N s Vector 115 Occ=0.000000D+00 E= 3.589750D-01 MO Center= -1.1D-01, -4.3D-01, 3.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.374473 2 N s 314 -7.221505 12 N s 133 5.430242 5 C pz 169 5.441640 7 C s 431 4.385127 16 N px 131 4.323055 5 C px 228 3.873383 9 C px 459 -3.798608 17 O s 132 3.641952 5 C py 488 3.610143 18 O s Vector 116 Occ=0.000000D+00 E= 3.603720D-01 MO Center= 3.0D-01, 2.4D-01, 1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.233791 7 C s 102 9.134866 4 C px 286 -7.990394 11 C px 257 6.257043 10 C px 130 -6.080332 5 C s 316 -5.721321 12 N py 430 5.658041 16 N s 133 5.304253 5 C pz 199 5.233437 8 C px 488 -4.439062 18 O s Vector 117 Occ=0.000000D+00 E= 3.647791D-01 MO Center= 1.4D-01, -2.5D-02, 2.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 13.762218 10 C px 228 -9.392326 9 C px 199 7.852298 8 C px 200 -7.127471 8 C py 287 -6.981822 11 C py 259 5.200162 10 C pz 44 -4.806320 2 N px 201 4.564948 8 C pz 286 -4.326421 11 C px 72 -3.847151 3 O s Vector 118 Occ=0.000000D+00 E= 3.670837D-01 MO Center= -2.1D-01, 8.2D-02, 2.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.563097 16 N s 132 -12.091085 5 C py 199 8.074456 8 C px 201 7.924886 8 C pz 488 -7.684704 18 O s 44 7.059591 2 N px 431 -6.061687 16 N px 228 -5.434523 9 C px 133 -5.321630 5 C pz 257 5.337331 10 C px Vector 119 Occ=0.000000D+00 E= 3.722705D-01 MO Center= -4.4D-01, -9.5D-02, -4.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.364024 7 C s 43 -9.581925 2 N s 287 8.051653 11 C py 103 -7.751167 4 C py 133 6.750188 5 C pz 104 -6.499624 4 C pz 258 -6.461796 10 C py 229 5.689317 9 C py 149 -4.550355 6 H s 131 -4.172914 5 C px Vector 120 Occ=0.000000D+00 E= 3.833409D-01 MO Center= -1.0D-01, -4.0D-01, 2.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.972364 2 N s 169 9.234482 7 C s 102 8.846852 4 C px 257 7.477483 10 C px 430 -6.883931 16 N s 314 -6.623560 12 N s 287 -6.501217 11 C py 229 -6.334086 9 C py 258 6.262245 10 C py 103 5.684831 4 C py Vector 121 Occ=0.000000D+00 E= 3.848091D-01 MO Center= 2.2D-01, 7.9D-02, -3.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.359013 7 C s 286 -8.787191 11 C px 257 8.619113 10 C px 102 6.283989 4 C px 130 -6.192490 5 C s 104 5.339831 4 C pz 228 -4.748991 9 C px 537 4.632299 22 H s 223 4.441862 9 C s 288 -4.329918 11 C pz Vector 122 Occ=0.000000D+00 E= 3.885767D-01 MO Center= 3.4D-01, -4.2D-01, 3.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 6.510317 5 C px 317 -5.487111 12 N pz 169 -5.245268 7 C s 286 -4.780125 11 C px 104 -4.564206 4 C pz 229 3.990544 9 C py 149 3.486549 6 H s 44 -3.346912 2 N px 314 3.275441 12 N s 343 -3.274889 13 O s Vector 123 Occ=0.000000D+00 E= 3.918434D-01 MO Center= 1.4D-01, -9.0D-02, 1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.057039 7 C s 314 12.430799 12 N s 43 11.710673 2 N s 102 10.496999 4 C px 130 -9.557535 5 C s 44 -8.538778 2 N px 430 8.207030 16 N s 132 8.075598 5 C py 133 7.944824 5 C pz 131 -7.734097 5 C px Vector 124 Occ=0.000000D+00 E= 4.001991D-01 MO Center= 2.2D-01, -7.2D-01, 7.8D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -11.386646 7 C s 132 11.119418 5 C py 314 -8.273400 12 N s 200 -5.419957 8 C py 44 -5.155546 2 N px 257 5.123276 10 C px 431 4.994797 16 N px 131 -4.820176 5 C px 133 -4.787544 5 C pz 286 -4.659976 11 C px Vector 125 Occ=0.000000D+00 E= 4.015934D-01 MO Center= 7.7D-02, 1.1D+00, 4.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.137589 7 C s 229 -9.277551 9 C py 133 7.370490 5 C pz 230 6.608099 9 C pz 201 -6.436275 8 C pz 257 -5.995308 10 C px 228 4.951952 9 C px 314 -4.659251 12 N s 286 4.486477 11 C px 130 -4.388777 5 C s Vector 126 Occ=0.000000D+00 E= 4.069694D-01 MO Center= -1.2D-01, 1.6D-01, 1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.102881 7 C s 430 -7.004252 16 N s 286 6.183985 11 C px 317 -5.077419 12 N pz 131 4.806815 5 C px 133 4.733336 5 C pz 102 -4.338316 4 C px 44 4.310397 2 N px 257 -4.179349 10 C px 343 -4.191698 13 O s Vector 127 Occ=0.000000D+00 E= 4.104420D-01 MO Center= -4.0D-01, 6.3D-01, 7.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.154540 2 N s 314 7.663904 12 N s 199 6.258457 8 C px 229 6.263290 9 C py 104 5.812565 4 C pz 169 5.455702 7 C s 431 -5.180963 16 N px 316 5.033779 12 N py 200 -4.881141 8 C py 257 -4.893129 10 C px Vector 128 Occ=0.000000D+00 E= 4.139829D-01 MO Center= -4.7D-01, 3.5D-01, -1.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 6.478866 11 C px 169 5.404902 7 C s 488 5.411455 18 O s 102 -5.163346 4 C px 546 4.858882 23 H s 201 4.484542 8 C pz 431 4.404950 16 N px 132 -4.200410 5 C py 459 -4.194481 17 O s 43 -4.001271 2 N s Vector 129 Occ=0.000000D+00 E= 4.182068D-01 MO Center= 8.4D-01, -1.4D-01, 2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.654670 7 C s 72 4.582555 3 O s 46 4.436397 2 N pz 14 -4.322106 1 O s 316 4.191139 12 N py 44 4.045962 2 N px 200 -3.829939 8 C py 131 3.610619 5 C px 287 -3.294333 11 C py 286 3.198423 11 C px Vector 130 Occ=0.000000D+00 E= 4.229088D-01 MO Center= 2.9D-01, 3.6D-01, 2.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 9.498958 11 C px 102 -8.294548 4 C px 132 8.304501 5 C py 257 -8.051863 10 C px 103 -7.840524 4 C py 259 -7.515806 10 C pz 317 5.848259 12 N pz 287 4.478523 11 C py 230 4.322791 9 C pz 200 -4.174326 8 C py Vector 131 Occ=0.000000D+00 E= 4.273240D-01 MO Center= 2.2D-01, 2.6D-01, -1.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.757799 7 C s 130 -9.214539 5 C s 228 8.720332 9 C px 201 8.657598 8 C pz 257 -7.179365 10 C px 230 -5.839663 9 C pz 103 -5.516190 4 C py 287 5.332169 11 C py 430 5.108545 16 N s 314 -4.957805 12 N s Vector 132 Occ=0.000000D+00 E= 4.280196D-01 MO Center= -6.8D-01, 5.2D-01, 6.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.500299 7 C s 130 -14.623576 5 C s 430 13.281663 16 N s 132 -9.447734 5 C py 199 8.897279 8 C px 133 8.545808 5 C pz 198 -7.755943 8 C s 131 6.612266 5 C px 432 -6.320720 16 N py 101 -6.052295 4 C s Vector 133 Occ=0.000000D+00 E= 4.308176D-01 MO Center= -1.2D-01, 6.6D-01, -2.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.176665 7 C s 230 6.853488 9 C pz 314 6.032510 12 N s 433 5.131109 16 N pz 201 -5.031819 8 C pz 259 -4.934965 10 C pz 228 4.798237 9 C px 133 4.379792 5 C pz 258 4.276109 10 C py 130 -4.050142 5 C s Vector 134 Occ=0.000000D+00 E= 4.362682D-01 MO Center= 3.5D-01, 1.1D-01, -8.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 18.056682 10 C px 199 17.159930 8 C px 102 14.761050 4 C px 228 -14.295580 9 C px 286 -12.236321 11 C px 131 -10.238257 5 C px 133 9.074128 5 C pz 314 -9.024842 12 N s 43 7.818023 2 N s 169 7.432280 7 C s Vector 135 Occ=0.000000D+00 E= 4.422145D-01 MO Center= 6.8D-01, -4.0D-01, 3.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 15.581347 10 C px 315 -8.845675 12 N px 169 8.765371 7 C s 200 -6.903187 8 C py 201 6.574087 8 C pz 131 5.278058 5 C px 228 -5.278253 9 C px 259 5.269512 10 C pz 230 -5.023961 9 C pz 287 -4.716532 11 C py Vector 136 Occ=0.000000D+00 E= 4.432807D-01 MO Center= 7.2D-01, -1.3D-03, 2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 -13.718416 11 C px 257 13.174316 10 C px 102 8.735845 4 C px 103 8.386013 4 C py 44 -7.953579 2 N px 315 -6.849974 12 N px 259 5.382873 10 C pz 288 -5.037584 11 C pz 401 -4.752913 15 O s 104 4.561265 4 C pz Vector 137 Occ=0.000000D+00 E= 4.494155D-01 MO Center= -3.5D-01, 2.3D-01, 8.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.232340 7 C s 257 -13.019064 10 C px 228 11.010433 9 C px 201 -9.732937 8 C pz 199 -9.064751 8 C px 133 8.634740 5 C pz 200 8.164685 8 C py 131 7.353529 5 C px 130 -7.198945 5 C s 433 6.451010 16 N pz Vector 138 Occ=0.000000D+00 E= 4.518477D-01 MO Center= -1.8D-01, -2.6D-01, -1.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.730285 7 C s 133 7.261801 5 C pz 229 6.547310 9 C py 45 -5.634430 2 N py 287 5.488747 11 C py 200 -5.423186 8 C py 14 -4.979844 1 O s 199 4.999528 8 C px 546 4.801428 23 H s 130 -4.551202 5 C s Vector 139 Occ=0.000000D+00 E= 4.574501D-01 MO Center= 9.2D-01, -1.0D-01, 3.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 12.587382 8 C py 259 -10.244669 10 C pz 257 -9.449699 10 C px 343 8.133726 13 O s 199 -8.018147 8 C px 228 7.248754 9 C px 430 -6.972053 16 N s 546 6.899137 23 H s 432 -6.838261 16 N py 316 -6.634927 12 N py Vector 140 Occ=0.000000D+00 E= 4.612860D-01 MO Center= 2.6D-01, -7.4D-01, 4.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.231129 7 C s 287 9.978990 11 C py 104 -8.791856 4 C pz 258 -7.729481 10 C py 133 7.420365 5 C pz 103 -6.969197 4 C py 46 5.247090 2 N pz 130 -5.058581 5 C s 288 4.647125 11 C pz 131 4.442006 5 C px Vector 141 Occ=0.000000D+00 E= 4.648792D-01 MO Center= -2.3D-01, -4.4D-01, -5.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 13.845169 5 C py 45 7.902474 2 N py 103 -7.902172 4 C py 200 -7.622897 8 C py 314 7.283120 12 N s 401 6.988954 15 O s 432 7.020429 16 N py 228 5.765664 9 C px 546 -5.738529 23 H s 97 -5.380759 4 C s Vector 142 Occ=0.000000D+00 E= 4.693371D-01 MO Center= 8.9D-01, -4.8D-02, 4.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 9.394909 14 O s 103 -7.201021 4 C py 104 -6.930534 4 C pz 316 5.786775 12 N py 317 -5.759483 12 N pz 45 5.708046 2 N py 133 5.222216 5 C pz 199 5.071968 8 C px 258 -4.869409 10 C py 97 -4.789997 4 C s Vector 143 Occ=0.000000D+00 E= 4.718903D-01 MO Center= -1.0D-01, 1.3D-01, -2.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 10.832137 5 C pz 169 9.793563 7 C s 130 -8.721141 5 C s 257 -8.411560 10 C px 228 7.506724 9 C px 431 7.119448 16 N px 131 7.080138 5 C px 314 7.058015 12 N s 401 -6.954847 15 O s 286 6.727824 11 C px Vector 144 Occ=0.000000D+00 E= 4.769423D-01 MO Center= 1.4D-01, -3.8D-01, 7.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 9.809366 5 C py 200 -8.980986 8 C py 44 -8.171638 2 N px 199 7.327902 8 C px 287 -7.298813 11 C py 432 6.671657 16 N py 228 -6.445250 9 C px 102 6.330157 4 C px 257 6.275309 10 C px 286 -5.631948 11 C px Vector 145 Occ=0.000000D+00 E= 4.863700D-01 MO Center= -6.2D-01, 3.7D-01, -4.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 19.605628 16 N s 199 9.598999 8 C px 169 8.483637 7 C s 257 8.412727 10 C px 132 -8.204025 5 C py 401 8.065980 15 O s 546 -7.044804 23 H s 130 -6.717986 5 C s 103 6.382475 4 C py 432 6.327576 16 N py Vector 146 Occ=0.000000D+00 E= 4.952115D-01 MO Center= 3.2D-01, -2.2D-01, 1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 15.939682 12 N s 169 15.619603 7 C s 43 11.777035 2 N s 372 -9.302640 14 O s 430 9.211391 16 N s 130 -9.036566 5 C s 133 8.843369 5 C pz 257 -8.024700 10 C px 459 -6.454705 17 O s 343 -5.653571 13 O s Vector 147 Occ=0.000000D+00 E= 5.003485D-01 MO Center= 4.1D-01, -1.5D-01, 1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.323832 12 N s 229 -9.772501 9 C py 200 9.067299 8 C py 287 -8.162843 11 C py 132 -7.767539 5 C py 343 -7.312760 13 O s 169 7.266612 7 C s 258 6.995586 10 C py 372 -6.805209 14 O s 133 6.516055 5 C pz Vector 148 Occ=0.000000D+00 E= 5.104830D-01 MO Center= -1.2D-02, 4.2D-01, 1.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.506954 2 N s 132 9.347855 5 C py 200 -8.904984 8 C py 257 -8.462251 10 C px 229 8.258695 9 C py 430 7.258715 16 N s 126 6.127290 5 C s 72 -5.930346 3 O s 401 -5.740624 15 O s 258 -5.046649 10 C py Vector 149 Occ=0.000000D+00 E= 5.190407D-01 MO Center= -9.2D-01, -4.1D-02, -4.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.901010 2 N s 169 -15.954374 7 C s 72 -10.308276 3 O s 314 -9.441459 12 N s 103 8.415654 4 C py 14 -8.275973 1 O s 133 -8.244000 5 C pz 488 -7.263965 18 O s 259 6.278606 10 C pz 104 5.827993 4 C pz Vector 150 Occ=0.000000D+00 E= 5.234960D-01 MO Center= 1.9D+00, -1.6D-01, 1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 35.120936 12 N s 257 -22.481950 10 C px 259 -11.713130 10 C pz 372 -11.534961 14 O s 200 10.658273 8 C py 315 10.405291 12 N px 43 9.192470 2 N s 130 -9.220792 5 C s 343 -8.887021 13 O s 230 6.466179 9 C pz Vector 151 Occ=0.000000D+00 E= 5.366751D-01 MO Center= -9.4D-01, -3.8D-01, -3.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.000931 7 C s 314 8.798471 12 N s 430 8.688493 16 N s 431 -7.020586 16 N px 103 6.628855 4 C py 199 6.185085 8 C px 133 5.345822 5 C pz 488 -5.220241 18 O s 229 5.191406 9 C py 401 4.774262 15 O s Vector 152 Occ=0.000000D+00 E= 5.443468D-01 MO Center= -8.6D-01, -3.5D-02, -1.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 30.055011 2 N s 430 -25.984405 16 N s 103 12.347279 4 C py 169 12.231664 7 C s 14 -11.995527 1 O s 401 11.553502 15 O s 102 10.552516 4 C px 459 10.543004 17 O s 488 9.918467 18 O s 257 9.686033 10 C px Vector 153 Occ=0.000000D+00 E= 5.572173D-01 MO Center= 3.8D-01, 2.9D-01, 1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 21.445793 12 N s 257 -16.386687 10 C px 343 -14.859572 13 O s 43 -10.856535 2 N s 169 -8.589234 7 C s 223 -7.967182 9 C s 102 -7.889790 4 C px 103 -7.771483 4 C py 126 7.714540 5 C s 316 6.685079 12 N py Vector 154 Occ=0.000000D+00 E= 5.604229D-01 MO Center= -1.7D-01, -3.0D-01, -2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.170100 7 C s 430 12.608966 16 N s 257 12.274519 10 C px 133 11.850334 5 C pz 199 10.982272 8 C px 102 8.077070 4 C px 281 7.906107 11 C s 130 -7.517328 5 C s 314 -6.817165 12 N s 488 -6.384262 18 O s Vector 155 Occ=0.000000D+00 E= 5.679040D-01 MO Center= -5.1D-01, 8.8D-02, -8.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.949525 2 N s 430 -14.992812 16 N s 488 14.736294 18 O s 103 9.678757 4 C py 200 8.432578 8 C py 431 8.235719 16 N px 343 7.259142 13 O s 14 -7.136739 1 O s 229 -7.168469 9 C py 97 -6.738903 4 C s Vector 156 Occ=0.000000D+00 E= 5.798396D-01 MO Center= -5.4D-01, -3.5D-01, -7.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 29.249956 2 N s 430 24.114679 16 N s 169 14.524800 7 C s 102 13.436708 4 C px 103 13.487033 4 C py 199 12.344104 8 C px 72 -10.263057 3 O s 281 -9.387202 11 C s 130 -9.040148 5 C s 459 -8.637157 17 O s Vector 157 Occ=0.000000D+00 E= 5.844155D-01 MO Center= 7.6D-01, 8.7D-02, 2.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 26.540462 16 N s 343 16.339082 13 O s 72 14.018154 3 O s 372 -13.023950 14 O s 488 -12.184428 18 O s 200 -11.159086 8 C py 43 -11.058030 2 N s 169 9.847855 7 C s 317 9.380753 12 N pz 44 8.906931 2 N px Vector 158 Occ=0.000000D+00 E= 5.974765D-01 MO Center= 2.2D-01, -4.5D-01, -2.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 21.078896 12 N s 430 -16.728898 16 N s 257 -14.445417 10 C px 372 -12.601984 14 O s 199 -12.245295 8 C px 43 9.575943 2 N s 72 -8.955748 3 O s 169 -8.332462 7 C s 259 -7.958333 10 C pz 431 7.016891 16 N px Vector 159 Occ=0.000000D+00 E= 5.998653D-01 MO Center= -5.0D-01, 6.2D-01, -3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 24.132530 17 O s 430 -18.053091 16 N s 169 -15.707519 7 C s 133 -14.735769 5 C pz 432 -13.569766 16 N py 72 -11.976557 3 O s 372 -11.697797 14 O s 431 -11.496650 16 N px 343 10.504269 13 O s 488 -10.531435 18 O s Vector 160 Occ=0.000000D+00 E= 6.057560D-01 MO Center= -4.2D-01, 3.3D-01, -3.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 15.885622 18 O s 430 -12.626424 16 N s 431 9.926881 16 N px 343 8.657215 13 O s 372 -7.887848 14 O s 459 -7.407501 17 O s 194 7.259856 8 C s 281 -5.881892 11 C s 317 5.863504 12 N pz 97 5.541597 4 C s Vector 161 Occ=0.000000D+00 E= 6.176989D-01 MO Center= -5.7D-01, -5.3D-01, -7.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 14.653314 2 N px 132 -14.354354 5 C py 72 13.120747 3 O s 14 -11.985948 1 O s 257 -11.860717 10 C px 286 11.558813 11 C px 200 10.818966 8 C py 459 9.415800 17 O s 102 -9.284097 4 C px 430 -8.452632 16 N s Vector 162 Occ=0.000000D+00 E= 6.237667D-01 MO Center= 9.5D-02, -2.4D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.532490 16 N s 43 15.202731 2 N s 169 13.202083 7 C s 126 11.497591 5 C s 14 -10.201479 1 O s 194 -8.842237 8 C s 223 8.043757 9 C s 97 -7.675332 4 C s 459 -6.480423 17 O s 130 -6.280410 5 C s Vector 163 Occ=0.000000D+00 E= 6.290118D-01 MO Center= -4.9D-01, -8.9D-01, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 17.716039 1 O s 72 -17.642780 3 O s 44 -13.673530 2 N px 459 -12.369013 17 O s 488 10.672303 18 O s 132 9.975101 5 C py 432 8.287419 16 N py 45 8.191318 2 N py 431 7.098163 16 N px 46 -5.665280 2 N pz Vector 164 Occ=0.000000D+00 E= 6.378525D-01 MO Center= -9.4D-01, 2.8D-01, -6.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 11.076684 18 O s 126 10.441241 5 C s 72 9.683999 3 O s 459 -9.135869 17 O s 44 7.749438 2 N px 431 7.475079 16 N px 14 -6.369429 1 O s 432 5.557291 16 N py 165 -5.127955 7 C s 169 -5.016516 7 C s Vector 165 Occ=0.000000D+00 E= 6.506814D-01 MO Center= -2.3D-01, -4.4D-01, -5.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 11.913898 2 N px 72 11.834664 3 O s 169 -10.344294 7 C s 14 -10.144498 1 O s 102 -6.146568 4 C px 133 -5.926825 5 C pz 126 -5.637638 5 C s 430 -5.276736 16 N s 46 5.202650 2 N pz 131 5.207687 5 C px Vector 166 Occ=0.000000D+00 E= 6.613355D-01 MO Center= -3.0D-01, -2.3D-01, -7.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 11.879381 17 O s 488 -9.796527 18 O s 132 -9.029414 5 C py 431 -8.989585 16 N px 314 7.945333 12 N s 432 -7.032720 16 N py 14 -6.813054 1 O s 223 -6.570812 9 C s 72 6.064185 3 O s 44 5.492487 2 N px Vector 167 Occ=0.000000D+00 E= 6.641518D-01 MO Center= -2.3D-01, 4.9D-01, -7.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.939414 7 C s 459 12.091318 17 O s 252 -11.461418 10 C s 431 -9.433094 16 N px 488 -8.243001 18 O s 200 7.383210 8 C py 430 -7.293300 16 N s 281 6.943192 11 C s 130 -5.646948 5 C s 131 -5.640383 5 C px Vector 168 Occ=0.000000D+00 E= 6.705962D-01 MO Center= -7.9D-01, -2.4D-01, -4.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.935375 2 N s 194 10.010681 8 C s 169 7.996452 7 C s 431 -7.313024 16 N px 97 -6.962727 4 C s 102 6.926036 4 C px 488 -6.935741 18 O s 133 6.635643 5 C pz 459 5.833845 17 O s 130 -5.567292 5 C s Vector 169 Occ=0.000000D+00 E= 6.729008D-01 MO Center= -1.0D+00, -2.5D-02, -8.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.572154 7 C s 165 8.203949 7 C s 97 -6.087708 4 C s 126 5.791953 5 C s 430 -5.630401 16 N s 200 5.211745 8 C py 194 4.000007 8 C s 229 -3.500380 9 C py 223 -3.385092 9 C s 14 3.349669 1 O s Vector 170 Occ=0.000000D+00 E= 6.777932D-01 MO Center= -1.1D+00, -1.4D-01, -1.4D+00, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.920252 2 N s 165 -11.682520 7 C s 97 -11.312406 4 C s 314 -10.375309 12 N s 103 9.673095 4 C py 257 9.181830 10 C px 169 -8.569639 7 C s 14 -7.347863 1 O s 133 -6.830436 5 C pz 259 6.371277 10 C pz Vector 171 Occ=0.000000D+00 E= 6.822644D-01 MO Center= -1.1D-01, 1.8D-01, -5.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.157766 9 C s 430 -6.888956 16 N s 252 -5.714890 10 C s 14 5.053153 1 O s 488 5.016516 18 O s 132 4.985445 5 C py 44 -4.624537 2 N px 286 -4.591997 11 C px 165 4.218336 7 C s 72 -3.527775 3 O s Vector 172 Occ=0.000000D+00 E= 6.911176D-01 MO Center= -7.2D-01, -4.4D-01, -9.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.017106 7 C s 430 11.235339 16 N s 72 -9.836906 3 O s 199 9.857220 8 C px 43 9.282361 2 N s 102 9.017249 4 C px 133 9.046013 5 C pz 44 -8.306452 2 N px 130 -8.083886 5 C s 131 -6.536303 5 C px Vector 173 Occ=0.000000D+00 E= 6.991624D-01 MO Center= -2.8D-01, 7.7D-01, -7.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 9.062485 5 C py 459 -8.766953 17 O s 223 -8.446607 9 C s 431 8.421235 16 N px 314 -8.126350 12 N s 200 -6.594271 8 C py 126 6.449821 5 C s 546 6.220171 23 H s 488 5.846140 18 O s 432 5.435065 16 N py Vector 174 Occ=0.000000D+00 E= 7.144831D-01 MO Center= -1.2D-01, 9.6D-01, 4.8D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 9.497772 23 H s 169 8.368514 7 C s 430 7.507934 16 N s 401 -7.071491 15 O s 132 -6.659897 5 C py 223 6.644769 9 C s 432 -5.854997 16 N py 126 -5.536723 5 C s 252 -5.432353 10 C s 200 5.245192 8 C py Vector 175 Occ=0.000000D+00 E= 7.234471D-01 MO Center= -4.5D-01, -4.0D-01, -5.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.371575 5 C s 97 -10.170560 4 C s 169 -10.092135 7 C s 194 -7.886967 8 C s 133 -6.193969 5 C pz 148 -5.763796 6 H s 252 -4.810533 10 C s 130 4.739548 5 C s 122 -3.851996 5 C s 43 3.570822 2 N s Vector 176 Occ=0.000000D+00 E= 7.343972D-01 MO Center= -5.4D-02, 2.2D-01, -6.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.926206 7 C s 430 12.598662 16 N s 130 -10.199851 5 C s 199 9.433861 8 C px 133 8.468304 5 C pz 102 8.253799 4 C px 165 7.438169 7 C s 252 7.412952 10 C s 198 -7.033129 8 C s 546 -7.044444 23 H s Vector 177 Occ=0.000000D+00 E= 7.388433D-01 MO Center= -2.4D-02, -2.2D-01, -3.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.093120 5 C s 131 -6.510630 5 C px 165 -4.704683 7 C s 103 -4.438924 4 C py 252 4.454152 10 C s 343 4.273015 13 O s 287 4.121624 11 C py 43 -3.985147 2 N s 169 -3.704017 7 C s 317 3.646148 12 N pz Vector 178 Occ=0.000000D+00 E= 7.479874D-01 MO Center= 2.7D-01, 4.5D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.152533 7 C s 252 -9.245836 10 C s 257 -8.436581 10 C px 546 7.899640 23 H s 228 7.820116 9 C px 401 -7.004129 15 O s 194 6.462477 8 C s 431 6.197260 16 N px 372 -6.100585 14 O s 130 -5.951059 5 C s Vector 179 Occ=0.000000D+00 E= 7.616410D-01 MO Center= 4.1D-01, 3.3D-02, 3.8D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.449269 7 C s 43 13.095233 2 N s 133 10.189733 5 C pz 130 -9.818783 5 C s 165 6.642535 7 C s 103 6.110569 4 C py 102 5.776206 4 C px 287 -5.407452 11 C py 199 5.364160 8 C px 101 -4.989264 4 C s Vector 180 Occ=0.000000D+00 E= 7.686795D-01 MO Center= 1.7D-01, -3.9D-01, -1.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 12.508658 12 N s 281 6.806464 11 C s 287 -6.713122 11 C py 169 6.386404 7 C s 131 6.206302 5 C px 165 5.252496 7 C s 546 -4.530945 23 H s 315 -4.308744 12 N px 536 -4.223739 22 H s 200 -4.201972 8 C py Vector 181 Occ=0.000000D+00 E= 7.721332D-01 MO Center= -1.1D+00, -2.6D-01, -8.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 25.964463 7 C s 130 -10.524267 5 C s 131 9.670697 5 C px 126 -8.648780 5 C s 165 8.481558 7 C s 148 7.387658 6 H s 314 -6.585900 12 N s 133 5.938756 5 C pz 149 5.184332 6 H s 172 4.896553 7 C pz Vector 182 Occ=0.000000D+00 E= 7.782821D-01 MO Center= 7.9D-01, -2.0D-02, 3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.857401 4 C s 546 -9.541159 23 H s 286 8.646111 11 C px 169 8.076613 7 C s 310 8.020628 12 N s 430 7.336655 16 N s 282 5.553325 11 C px 536 -5.233944 22 H s 401 5.058226 15 O s 14 -4.885390 1 O s Vector 183 Occ=0.000000D+00 E= 7.851400D-01 MO Center= -9.3D-02, -2.8D-01, -5.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.221301 2 N s 257 9.642500 10 C px 102 9.368504 4 C px 199 8.963594 8 C px 281 7.672057 11 C s 169 7.079085 7 C s 72 -6.943289 3 O s 228 -6.443027 9 C px 130 -6.350722 5 C s 126 -6.045713 5 C s Vector 184 Occ=0.000000D+00 E= 7.944202D-01 MO Center= 3.8D-01, -4.5D-01, -2.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.877533 7 C s 430 11.586618 16 N s 199 11.040707 8 C px 130 -10.906036 5 C s 102 10.130598 4 C px 133 9.663618 5 C pz 131 -7.762416 5 C px 97 7.411296 4 C s 223 7.234093 9 C s 43 6.475181 2 N s Vector 185 Occ=0.000000D+00 E= 8.061035D-01 MO Center= 2.7D-01, -1.1D-01, -4.1D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 13.305904 16 N s 97 12.174560 4 C s 194 -10.726117 8 C s 43 -9.535870 2 N s 488 -6.867665 18 O s 281 -5.888189 11 C s 169 5.731316 7 C s 130 -5.549615 5 C s 132 -4.708216 5 C py 223 4.686788 9 C s Vector 186 Occ=0.000000D+00 E= 8.213031D-01 MO Center= -1.3D-01, -1.9D-01, -2.1D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.213948 7 C s 43 14.220864 2 N s 130 -11.358440 5 C s 223 -10.191062 9 C s 133 8.199617 5 C pz 401 7.007839 15 O s 198 -6.708581 8 C s 310 6.346373 12 N s 546 -6.083811 23 H s 97 -5.423143 4 C s Vector 187 Occ=0.000000D+00 E= 8.314477D-01 MO Center= -1.4D-01, -1.6D-01, -2.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.070325 16 N s 194 -10.785009 8 C s 169 8.963853 7 C s 165 6.880212 7 C s 199 6.493665 8 C px 223 6.387322 9 C s 314 -5.878872 12 N s 132 -5.694239 5 C py 43 -5.619898 2 N s 488 -4.943193 18 O s Vector 188 Occ=0.000000D+00 E= 8.453747D-01 MO Center= -1.1D-01, 4.8D-01, 6.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.634993 9 C s 43 7.866131 2 N s 252 -7.633878 10 C s 546 -7.100055 23 H s 195 -6.825375 8 C px 257 6.797425 10 C px 128 -6.677358 5 C py 98 5.802127 4 C px 228 -4.848202 9 C px 401 4.583009 15 O s Vector 189 Occ=0.000000D+00 E= 8.542692D-01 MO Center= -2.2D-01, -3.1D-01, 4.8D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -13.079834 8 C s 169 12.382319 7 C s 165 11.299047 7 C s 281 11.299862 11 C s 252 -10.653957 10 C s 97 -10.462782 4 C s 223 8.556549 9 C s 130 -7.724208 5 C s 43 6.959927 2 N s 257 -5.704414 10 C px Vector 190 Occ=0.000000D+00 E= 8.700614D-01 MO Center= 2.4D-01, 3.3D-01, -2.2D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.763049 5 C s 194 -7.510177 8 C s 546 5.251802 23 H s 281 -5.121669 11 C s 252 4.349395 10 C s 401 -4.001542 15 O s 196 2.695293 8 C py 97 -2.596480 4 C s 127 2.587309 5 C px 283 -2.595551 11 C py Vector 191 Occ=0.000000D+00 E= 8.726631D-01 MO Center= -1.0D-01, 2.9D-01, -3.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -11.486156 7 C s 130 10.572237 5 C s 430 -9.448853 16 N s 165 -8.590315 7 C s 314 -8.504874 12 N s 43 -8.083206 2 N s 223 7.863921 9 C s 194 -7.728361 8 C s 102 -7.456438 4 C px 252 7.417416 10 C s Vector 192 Occ=0.000000D+00 E= 8.794368D-01 MO Center= -3.3D-01, -7.6D-01, -3.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 11.476463 16 N s 43 9.823765 2 N s 130 -9.069408 5 C s 39 -7.696475 2 N s 169 7.693164 7 C s 102 6.872019 4 C px 194 -6.103078 8 C s 199 5.997663 8 C px 223 5.260171 9 C s 488 -5.106913 18 O s Vector 193 Occ=0.000000D+00 E= 8.821244D-01 MO Center= -2.5D-01, -1.6D-01, -3.8D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.472633 4 C s 223 -9.101781 9 C s 43 -8.456326 2 N s 126 -8.097474 5 C s 165 6.517660 7 C s 430 -5.613427 16 N s 194 4.877304 8 C s 72 4.403151 3 O s 39 -4.293043 2 N s 282 4.093453 11 C px Vector 194 Occ=0.000000D+00 E= 8.943823D-01 MO Center= 5.3D-01, -4.1D-01, 3.8D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.125714 11 C s 252 -8.912945 10 C s 126 6.379164 5 C s 165 -6.267929 7 C s 97 -6.214459 4 C s 169 -5.560747 7 C s 254 5.377761 10 C py 257 4.808401 10 C px 130 4.760823 5 C s 43 -4.659255 2 N s Vector 195 Occ=0.000000D+00 E= 9.045973D-01 MO Center= -3.7D-01, 1.0D+00, 3.9D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.237311 4 C s 426 7.724830 16 N s 195 6.395882 8 C px 224 5.430680 9 C px 128 4.709841 5 C py 132 -4.554886 5 C py 310 -4.545848 12 N s 254 -4.364231 10 C py 194 3.740544 8 C s 281 -3.580760 11 C s Vector 196 Occ=0.000000D+00 E= 9.159253D-01 MO Center= -3.0D-01, 4.5D-01, -6.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 18.105976 11 C s 252 -10.871733 10 C s 97 -10.142338 4 C s 98 -9.593644 4 C px 546 -6.715173 23 H s 128 6.100085 5 C py 426 6.031525 16 N s 282 -5.390044 11 C px 169 -4.913827 7 C s 401 4.660690 15 O s Vector 197 Occ=0.000000D+00 E= 9.220810D-01 MO Center= 7.6D-01, 1.1D-01, 1.1D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 6.895429 7 C s 401 6.274961 15 O s 310 5.416375 12 N s 314 4.771762 12 N s 169 4.493340 7 C s 430 -4.502467 16 N s 225 -4.098654 9 C py 546 -4.084609 23 H s 252 -4.021025 10 C s 426 -4.023438 16 N s Vector 198 Occ=0.000000D+00 E= 9.259517D-01 MO Center= -1.6D-01, 5.1D-02, -3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 12.946779 7 C s 281 -9.505043 11 C s 194 -6.899790 8 C s 253 -5.422347 10 C px 314 -5.213820 12 N s 401 -4.871256 15 O s 129 4.751079 5 C pz 546 4.715103 23 H s 252 4.475599 10 C s 310 4.453069 12 N s Vector 199 Occ=0.000000D+00 E= 9.464728D-01 MO Center= 8.3D-01, -2.0D-02, 3.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.676570 9 C s 253 7.542334 10 C px 401 -6.951710 15 O s 314 6.613359 12 N s 281 6.525798 11 C s 310 -6.010594 12 N s 194 -5.936794 8 C s 195 -5.158131 8 C px 224 -4.884071 9 C px 546 4.265571 23 H s Vector 200 Occ=0.000000D+00 E= 9.708546D-01 MO Center= -3.2D-01, -1.0D-01, -2.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 9.646070 10 C s 43 8.439153 2 N s 39 8.229906 2 N s 169 7.417958 7 C s 426 5.920241 16 N s 99 5.833691 4 C py 225 5.498001 9 C py 281 -5.283829 11 C s 133 5.178897 5 C pz 430 5.135860 16 N s Vector 201 Occ=0.000000D+00 E= 9.786649D-01 MO Center= 1.0D+00, 2.5D-01, 3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.335944 9 C s 169 -5.742156 7 C s 430 -5.071818 16 N s 286 -4.681787 11 C px 133 -4.471623 5 C pz 258 4.398613 10 C py 281 -4.399689 11 C s 316 -4.376980 12 N py 287 -4.188287 11 C py 199 -4.066729 8 C px Vector 202 Occ=0.000000D+00 E= 9.867160D-01 MO Center= -3.0D-01, -8.9D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.220859 7 C s 133 7.193449 5 C pz 281 -6.467070 11 C s 254 -4.720551 10 C py 102 3.802052 4 C px 104 -3.708237 4 C pz 223 3.513732 9 C s 130 -3.448936 5 C s 194 3.206206 8 C s 165 -2.836596 7 C s Vector 203 Occ=0.000000D+00 E= 9.984428D-01 MO Center= -7.2D-01, 2.5D-01, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 201 -4.516775 8 C pz 200 4.330793 8 C py 257 -4.327744 10 C px 401 -3.715590 15 O s 126 -3.602332 5 C s 223 3.308317 9 C s 254 -3.224877 10 C py 104 3.051425 4 C pz 44 2.916105 2 N px 225 2.742644 9 C py Vector 204 Occ=0.000000D+00 E= 1.002666D+00 MO Center= -4.2D-02, -5.4D-02, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 4.791548 8 C py 314 3.965380 12 N s 103 3.916706 4 C py 169 3.667704 7 C s 316 -3.280265 12 N py 258 3.249100 10 C py 201 -3.201633 8 C pz 372 -3.191344 14 O s 104 3.054959 4 C pz 102 2.900317 4 C px Vector 205 Occ=0.000000D+00 E= 1.022341D+00 MO Center= -3.3D-01, 4.3D-02, -8.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.124523 11 C s 401 7.544697 15 O s 430 -4.672139 16 N s 314 -4.584621 12 N s 546 -4.301672 23 H s 196 4.262523 8 C py 225 -3.992593 9 C py 99 3.862817 4 C py 426 -3.781629 16 N s 132 3.644780 5 C py Vector 206 Occ=0.000000D+00 E= 1.029326D+00 MO Center= 4.7D-03, -2.5D-01, -1.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.570078 8 C s 254 -6.976807 10 C py 126 -6.780665 5 C s 430 -6.557539 16 N s 224 5.672916 9 C px 282 -4.534092 11 C px 43 4.008096 2 N s 98 -3.835958 4 C px 132 3.244868 5 C py 223 3.090317 9 C s Vector 207 Occ=0.000000D+00 E= 1.040836D+00 MO Center= -4.5D-01, 1.8D-02, -1.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 22.042453 5 C s 97 -6.542933 4 C s 165 -6.261616 7 C s 194 -5.504654 8 C s 252 -5.004455 10 C s 225 -4.565030 9 C py 122 -4.490634 5 C s 430 4.284740 16 N s 196 4.199606 8 C py 133 -3.413320 5 C pz Vector 208 Occ=0.000000D+00 E= 1.051634D+00 MO Center= -2.8D-02, -1.2D+00, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.290753 2 N s 126 8.328909 5 C s 314 -7.437505 12 N s 39 -6.009079 2 N s 99 -5.187749 4 C py 310 4.610326 12 N s 72 -4.472851 3 O s 343 4.173822 13 O s 41 -4.075918 2 N py 169 3.967459 7 C s Vector 209 Occ=0.000000D+00 E= 1.059105D+00 MO Center= -8.1D-01, 1.2D+00, -3.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.619372 8 C s 426 -10.003713 16 N s 430 9.142051 16 N s 196 4.982255 8 C py 224 4.162090 9 C px 254 -4.141556 10 C py 428 3.921035 16 N py 488 -3.820154 18 O s 169 3.687280 7 C s 130 -3.147584 5 C s Vector 210 Occ=0.000000D+00 E= 1.064454D+00 MO Center= 3.5D-01, -3.9D-01, -7.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.498479 2 N s 97 6.311892 4 C s 39 -6.030332 2 N s 126 6.047666 5 C s 224 5.734116 9 C px 195 5.666509 8 C px 223 -5.533747 9 C s 194 5.387082 8 C s 314 5.285429 12 N s 430 -4.455607 16 N s Vector 211 Occ=0.000000D+00 E= 1.086735D+00 MO Center= 1.2D-01, 1.5D-01, -1.8D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 10.870019 9 C px 126 10.116107 5 C s 194 8.231126 8 C s 169 -7.242890 7 C s 196 7.207717 8 C py 97 -7.046412 4 C s 254 -6.350804 10 C py 39 5.693551 2 N s 430 -5.635487 16 N s 426 -4.852950 16 N s Vector 212 Occ=0.000000D+00 E= 1.100244D+00 MO Center= 1.4D-01, -7.5D-02, -1.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.407929 9 C s 254 -8.297327 10 C py 252 -7.776651 10 C s 43 7.561577 2 N s 225 -7.233418 9 C py 224 6.670791 9 C px 132 6.143855 5 C py 431 5.103606 16 N px 488 4.624578 18 O s 165 -4.073414 7 C s Vector 213 Occ=0.000000D+00 E= 1.116259D+00 MO Center= 7.6D-02, -1.9D-01, -1.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.603685 5 C s 99 -6.326906 4 C py 43 -5.544789 2 N s 169 -5.173876 7 C s 39 -4.838746 2 N s 165 -4.760621 7 C s 223 3.862277 9 C s 281 -3.708284 11 C s 127 3.264034 5 C px 122 -3.100136 5 C s Vector 214 Occ=0.000000D+00 E= 1.121950D+00 MO Center= 2.5D-02, 5.6D-01, 4.3D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 9.259819 10 C s 281 -9.129612 11 C s 97 8.208318 4 C s 223 -7.558510 9 C s 194 7.358682 8 C s 169 5.485597 7 C s 126 -4.871815 5 C s 283 -4.642875 11 C py 43 3.973486 2 N s 253 -3.911849 10 C px Vector 215 Occ=0.000000D+00 E= 1.142053D+00 MO Center= 3.3D-03, 5.1D-01, -8.0D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 19.552647 9 C s 252 -14.587392 10 C s 97 -10.836863 4 C s 253 10.445784 10 C px 126 -9.989218 5 C s 281 9.919696 11 C s 225 -9.130174 9 C py 282 -7.773944 11 C px 254 -6.730364 10 C py 310 -6.241946 12 N s Vector 216 Occ=0.000000D+00 E= 1.151617D+00 MO Center= -3.0D-01, 2.7D-02, -2.8D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.400050 5 C s 194 -13.041533 8 C s 127 6.145868 5 C px 99 -5.658025 4 C py 430 -5.542871 16 N s 43 -5.058514 2 N s 131 4.378954 5 C px 39 -4.251696 2 N s 196 3.948529 8 C py 224 -3.915230 9 C px Vector 217 Occ=0.000000D+00 E= 1.159649D+00 MO Center= -1.6D-01, -2.5D-02, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 18.070344 5 C s 194 -8.437383 8 C s 97 -8.027460 4 C s 196 8.024832 8 C py 252 -6.644708 10 C s 281 6.550711 11 C s 401 5.598483 15 O s 127 5.273074 5 C px 426 -4.989529 16 N s 223 3.930284 9 C s Vector 218 Occ=0.000000D+00 E= 1.168159D+00 MO Center= 1.8D+00, -6.1D-02, 5.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.411021 2 N s 372 4.999458 14 O s 253 -4.545367 10 C px 343 4.425845 13 O s 311 -3.920941 12 N px 104 3.535551 4 C pz 257 -3.297704 10 C px 165 2.956087 7 C s 310 -2.901395 12 N s 283 -2.733965 11 C py Vector 219 Occ=0.000000D+00 E= 1.177184D+00 MO Center= -2.0D-01, 4.0D-01, -3.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.334727 10 C s 126 -5.877322 5 C s 97 5.807274 4 C s 223 -4.275419 9 C s 225 4.034874 9 C py 430 -3.584131 16 N s 253 -3.514171 10 C px 401 -3.466164 15 O s 459 3.252153 17 O s 196 -3.123607 8 C py Vector 220 Occ=0.000000D+00 E= 1.182241D+00 MO Center= 6.6D-02, -3.1D-01, -2.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 16.548303 9 C s 252 -14.131837 10 C s 165 11.782854 7 C s 281 11.446817 11 C s 194 -11.272726 8 C s 169 7.725508 7 C s 225 -7.051490 9 C py 253 7.067091 10 C px 43 6.757465 2 N s 133 4.807207 5 C pz Vector 221 Occ=0.000000D+00 E= 1.186443D+00 MO Center= -8.0D-01, 2.0D-02, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.115889 5 C s 97 -10.041925 4 C s 223 9.548840 9 C s 281 8.268035 11 C s 252 -7.789659 10 C s 426 -5.915074 16 N s 99 -5.693188 4 C py 132 -5.579609 5 C py 283 5.194196 11 C py 127 4.220059 5 C px Vector 222 Occ=0.000000D+00 E= 1.195075D+00 MO Center= 1.2D+00, 6.6D-01, 8.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.831700 9 C s 252 -12.958617 10 C s 126 12.739574 5 C s 97 -10.651571 4 C s 194 -9.898169 8 C s 281 8.360701 11 C s 253 6.661085 10 C px 225 -6.183501 9 C py 282 -3.975431 11 C px 196 3.672309 8 C py Vector 223 Occ=0.000000D+00 E= 1.196483D+00 MO Center= -6.9D-01, -3.3D-02, -2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.934753 16 N s 252 6.638514 10 C s 39 6.601992 2 N s 459 -6.484681 17 O s 126 -5.780577 5 C s 281 -5.047555 11 C s 127 -4.925952 5 C px 223 -4.160432 9 C s 97 4.007795 4 C s 196 -3.679755 8 C py Vector 224 Occ=0.000000D+00 E= 1.202275D+00 MO Center= 6.2D-01, -3.3D-02, 2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.963182 5 C s 281 9.059576 11 C s 430 9.071015 16 N s 97 -6.546260 4 C s 223 6.556538 9 C s 252 -5.957229 10 C s 194 -5.338244 8 C s 257 5.032771 10 C px 488 -5.050183 18 O s 99 -4.024723 4 C py Vector 225 Occ=0.000000D+00 E= 1.209761D+00 MO Center= -7.1D-01, -9.5D-01, -2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.140954 11 C s 252 -5.202940 10 C s 169 4.901937 7 C s 430 4.613457 16 N s 126 -4.046923 5 C s 165 3.148129 7 C s 132 -3.110714 5 C py 98 -3.073733 4 C px 426 -2.931471 16 N s 253 2.870613 10 C px Vector 226 Occ=0.000000D+00 E= 1.217067D+00 MO Center= 2.7D-01, 7.8D-01, 2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.761617 7 C s 195 -7.783978 8 C px 257 7.207272 10 C px 426 -7.188883 16 N s 223 6.192778 9 C s 224 -5.139178 9 C px 133 4.794689 5 C pz 401 4.323924 15 O s 132 -4.206863 5 C py 98 3.920453 4 C px Vector 227 Occ=0.000000D+00 E= 1.219219D+00 MO Center= -5.2D-01, -1.4D+00, -3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.909275 5 C s 39 -8.098242 2 N s 132 6.874039 5 C py 99 -6.805530 4 C py 281 5.990929 11 C s 97 -5.029544 4 C s 194 -4.652530 8 C s 257 4.488567 10 C px 127 3.750344 5 C px 426 3.676272 16 N s Vector 228 Occ=0.000000D+00 E= 1.230967D+00 MO Center= -2.7D-01, 7.5D-01, -1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.070136 8 C s 195 6.975761 8 C px 43 -6.029240 2 N s 224 5.451538 9 C px 488 -5.005316 18 O s 430 4.694703 16 N s 199 4.309420 8 C px 98 -4.034785 4 C px 431 -4.008187 16 N px 72 3.948310 3 O s Vector 229 Occ=0.000000D+00 E= 1.236041D+00 MO Center= 2.8D-02, 3.0D-02, -2.3D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.207267 11 C s 223 -7.274466 9 C s 43 6.965252 2 N s 372 -5.745003 14 O s 426 5.548832 16 N s 195 5.127511 8 C px 72 -4.904635 3 O s 314 4.851776 12 N s 165 -4.344882 7 C s 98 -4.119179 4 C px Vector 230 Occ=0.000000D+00 E= 1.241349D+00 MO Center= 4.5D-01, 4.0D-01, 2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -10.109503 12 N s 257 9.691945 10 C px 169 -8.165935 7 C s 43 7.373228 2 N s 165 -7.312446 7 C s 430 -6.380742 16 N s 228 -5.944774 9 C px 103 5.567742 4 C py 72 -4.881779 3 O s 39 4.842210 2 N s Vector 231 Occ=0.000000D+00 E= 1.247262D+00 MO Center= -5.5D-03, 6.0D-02, -9.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.865106 11 C s 99 -6.554180 4 C py 39 -6.065491 2 N s 283 5.528804 11 C py 126 5.417446 5 C s 223 -5.150952 9 C s 169 4.928121 7 C s 254 4.727525 10 C py 133 4.408996 5 C pz 368 -3.852339 14 O s Vector 232 Occ=0.000000D+00 E= 1.252706D+00 MO Center= 2.2D-01, 3.6D-01, 3.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -5.201659 10 C s 372 5.197587 14 O s 430 -5.160346 16 N s 200 5.051755 8 C py 343 -4.503860 13 O s 281 4.376790 11 C s 314 -4.184223 12 N s 283 4.000157 11 C py 229 -3.934122 9 C py 194 -3.896436 8 C s Vector 233 Occ=0.000000D+00 E= 1.256278D+00 MO Center= 3.1D-02, -6.5D-01, -2.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.564215 5 C s 252 -6.036322 10 C s 281 5.509578 11 C s 430 5.527063 16 N s 14 -4.335439 1 O s 283 4.161129 11 C py 39 -3.789579 2 N s 343 -3.576369 13 O s 169 3.065972 7 C s 97 3.012975 4 C s Vector 234 Occ=0.000000D+00 E= 1.262028D+00 MO Center= 2.3D-01, 8.2D-02, 3.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 8.683800 10 C s 488 8.342885 18 O s 126 -6.550007 5 C s 431 5.615503 16 N px 430 -5.121447 16 N s 165 4.573189 7 C s 43 4.318332 2 N s 72 -4.206950 3 O s 282 -4.158660 11 C px 44 -3.821842 2 N px Vector 235 Occ=0.000000D+00 E= 1.269559D+00 MO Center= 1.6D-01, 4.3D-01, 9.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.204829 8 C s 223 5.425666 9 C s 97 -4.741148 4 C s 126 4.719664 5 C s 254 -4.738579 10 C py 314 4.448392 12 N s 196 3.646544 8 C py 282 -3.599313 11 C px 225 -3.416413 9 C py 343 -3.356942 13 O s Vector 236 Occ=0.000000D+00 E= 1.271648D+00 MO Center= 5.9D-01, -6.6D-01, 5.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.430026 1 O s 72 -8.429564 3 O s 372 7.254087 14 O s 314 -6.875535 12 N s 44 -6.650540 2 N px 194 -5.983894 8 C s 430 5.655516 16 N s 223 5.568830 9 C s 97 5.239873 4 C s 224 -4.683364 9 C px Vector 237 Occ=0.000000D+00 E= 1.281145D+00 MO Center= 3.7D-02, -6.2D-01, -2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.103112 8 C s 223 -7.774628 9 C s 72 -6.365486 3 O s 314 -6.199365 12 N s 257 5.837204 10 C px 252 5.223447 10 C s 397 4.924354 15 O s 14 4.867981 1 O s 44 -4.488774 2 N px 228 -3.804883 9 C px Vector 238 Occ=0.000000D+00 E= 1.286080D+00 MO Center= -5.3D-01, -9.6D-04, -2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.768424 2 N s 459 9.636452 17 O s 252 8.890172 10 C s 169 8.576284 7 C s 14 -8.205018 1 O s 281 -8.206812 11 C s 39 7.288251 2 N s 488 -6.857546 18 O s 431 -6.051768 16 N px 132 -6.001152 5 C py Vector 239 Occ=0.000000D+00 E= 1.288552D+00 MO Center= -3.9D-02, -7.9D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 10.880063 10 C s 126 8.533242 5 C s 194 -7.572457 8 C s 97 -6.449671 4 C s 169 -6.115997 7 C s 430 -5.828040 16 N s 43 -5.550218 2 N s 223 4.740006 9 C s 195 -4.208429 8 C px 488 4.085746 18 O s Vector 240 Occ=0.000000D+00 E= 1.296498D+00 MO Center= -1.7D-01, 3.9D-02, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 11.399261 12 N s 169 7.866081 7 C s 281 -7.798937 11 C s 343 -7.393007 13 O s 459 -6.123401 17 O s 430 5.937137 16 N s 257 -5.323460 10 C px 130 -4.981250 5 C s 133 4.748825 5 C pz 259 -4.329012 10 C pz Vector 241 Occ=0.000000D+00 E= 1.300351D+00 MO Center= 1.6D-02, -8.8D-02, -3.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 8.406562 12 N s 252 -7.370938 10 C s 343 -6.425034 13 O s 43 -5.654952 2 N s 14 5.417924 1 O s 165 4.736196 7 C s 257 -4.187713 10 C px 315 3.380189 12 N px 368 3.374566 14 O s 200 3.353616 8 C py Vector 242 Occ=0.000000D+00 E= 1.306716D+00 MO Center= 6.8D-01, 2.8D-01, 2.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -8.695794 10 C s 372 8.341177 14 O s 194 8.009034 8 C s 343 -7.117802 13 O s 488 6.461713 18 O s 426 -5.785129 16 N s 224 5.518600 9 C px 317 -5.282401 12 N pz 126 -4.633116 5 C s 316 4.304251 12 N py Vector 243 Occ=0.000000D+00 E= 1.312652D+00 MO Center= 4.1D-01, 4.3D-01, 3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 13.090421 10 C s 126 -8.846939 5 C s 459 8.274370 17 O s 225 6.101814 9 C py 372 5.482265 14 O s 431 -5.149788 16 N px 430 -4.909133 16 N s 314 -4.855101 12 N s 488 -4.756314 18 O s 368 -4.487357 14 O s Vector 244 Occ=0.000000D+00 E= 1.321255D+00 MO Center= 5.6D-01, -5.1D-01, 1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.208135 12 N s 43 10.865489 2 N s 257 -8.565240 10 C px 223 7.738122 9 C s 97 -7.571668 4 C s 14 -5.224445 1 O s 281 4.449460 11 C s 315 4.303832 12 N px 372 -4.298328 14 O s 459 4.052671 17 O s Vector 245 Occ=0.000000D+00 E= 1.325240D+00 MO Center= 3.4D-01, 3.7D-01, 1.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.692880 7 C s 343 11.894914 13 O s 372 -10.825091 14 O s 194 9.894060 8 C s 126 -8.814244 5 C s 165 7.898275 7 C s 252 -6.929049 10 C s 133 6.787806 5 C pz 317 6.637947 12 N pz 316 -6.271651 12 N py Vector 246 Occ=0.000000D+00 E= 1.330705D+00 MO Center= -2.0D-01, 2.6D-01, -1.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.254466 4 C s 223 -10.671866 9 C s 314 10.609709 12 N s 459 8.600570 17 O s 397 8.069795 15 O s 430 -7.243922 16 N s 257 -6.739953 10 C px 43 -6.079430 2 N s 194 5.822099 8 C s 200 5.281672 8 C py Vector 247 Occ=0.000000D+00 E= 1.343818D+00 MO Center= 1.8D-01, 3.1D-01, 4.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 14.223144 12 N s 281 -11.394285 11 C s 169 -7.838794 7 C s 223 -7.760872 9 C s 343 -6.692721 13 O s 257 -6.377554 10 C px 253 -6.084333 10 C px 283 -5.395675 11 C py 224 5.271545 9 C px 339 4.694539 13 O s Vector 248 Occ=0.000000D+00 E= 1.344406D+00 MO Center= 3.8D-01, 2.0D-01, -3.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.691408 4 C s 281 -11.236927 11 C s 126 -11.015584 5 C s 343 10.225257 13 O s 252 9.179222 10 C s 372 -7.678740 14 O s 195 -6.880731 8 C px 224 -6.506434 9 C px 317 5.839802 12 N pz 194 -5.690772 8 C s Vector 249 Occ=0.000000D+00 E= 1.354750D+00 MO Center= 8.3D-02, -9.3D-01, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 17.952880 11 C s 223 12.290098 9 C s 43 -10.457023 2 N s 72 9.667417 3 O s 194 -8.189780 8 C s 252 -8.051873 10 C s 97 -6.731352 4 C s 169 6.193530 7 C s 103 -6.097571 4 C py 68 -5.392439 3 O s Vector 250 Occ=0.000000D+00 E= 1.364891D+00 MO Center= -3.4D-01, 2.4D-01, -1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 12.182164 1 O s 43 -10.703344 2 N s 126 10.687712 5 C s 98 6.206204 4 C px 44 -6.147907 2 N px 488 -6.014064 18 O s 45 5.960361 2 N py 133 -5.707443 5 C pz 72 -5.236637 3 O s 169 -5.050875 7 C s Vector 251 Occ=0.000000D+00 E= 1.369863D+00 MO Center= 2.2D-01, -6.0D-01, -1.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 17.928838 11 C s 314 -14.456628 12 N s 194 -10.577435 8 C s 72 9.954407 3 O s 430 9.927267 16 N s 257 7.986957 10 C px 372 7.937300 14 O s 43 -7.194045 2 N s 98 -7.013862 4 C px 14 -6.939813 1 O s Vector 252 Occ=0.000000D+00 E= 1.377445D+00 MO Center= -8.5D-01, 7.4D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 23.557524 16 N s 459 -11.257257 17 O s 43 11.067492 2 N s 169 8.383951 7 C s 488 -7.793720 18 O s 200 -7.560302 8 C py 484 7.532763 18 O s 199 7.242643 8 C px 14 -5.816691 1 O s 372 5.190582 14 O s Vector 253 Occ=0.000000D+00 E= 1.380819D+00 MO Center= -5.7D-01, -7.1D-01, -5.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.512403 7 C s 343 -8.128093 13 O s 43 7.719366 2 N s 97 -6.907116 4 C s 14 -6.662145 1 O s 130 -6.183057 5 C s 430 5.705233 16 N s 372 5.653251 14 O s 132 -5.573091 5 C py 282 -5.078609 11 C px Vector 254 Occ=0.000000D+00 E= 1.394677D+00 MO Center= 2.3D-02, 6.9D-01, 2.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 12.491711 8 C s 281 -9.573108 11 C s 252 8.517969 10 C s 43 8.094873 2 N s 223 7.870798 9 C s 488 7.883090 18 O s 430 -7.760732 16 N s 343 5.728565 13 O s 253 -5.548396 10 C px 314 -5.552165 12 N s Vector 255 Occ=0.000000D+00 E= 1.401371D+00 MO Center= 1.2D-01, 1.4D-01, 1.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -6.718040 12 N s 43 6.484600 2 N s 126 -6.147768 5 C s 372 5.450948 14 O s 133 5.291850 5 C pz 165 5.216938 7 C s 254 -4.975192 10 C py 368 -4.946689 14 O s 127 -4.773111 5 C px 281 -4.622602 11 C s Vector 256 Occ=0.000000D+00 E= 1.412610D+00 MO Center= -3.4D-01, 1.8D-01, 2.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 -12.888624 17 O s 430 11.971840 16 N s 14 9.887094 1 O s 223 -9.275249 9 C s 72 -8.555970 3 O s 252 8.472181 10 C s 225 6.903772 9 C py 44 -6.602102 2 N px 132 6.316315 5 C py 200 -5.999463 8 C py Vector 257 Occ=0.000000D+00 E= 1.418037D+00 MO Center= -5.2D-01, 5.4D-01, -2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 16.192342 18 O s 97 -11.805284 4 C s 431 10.029485 16 N px 252 -9.948071 10 C s 430 -9.925637 16 N s 459 -9.575063 17 O s 281 9.264792 11 C s 43 6.823851 2 N s 432 6.261279 16 N py 484 -5.900288 18 O s Vector 258 Occ=0.000000D+00 E= 1.426495D+00 MO Center= -5.5D-01, -8.3D-04, -3.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 16.338392 8 C s 223 -12.676139 9 C s 126 -10.378785 5 C s 281 -8.651084 11 C s 225 7.750711 9 C py 252 7.368742 10 C s 488 -7.195934 18 O s 431 -6.957056 16 N px 97 5.554885 4 C s 195 5.565576 8 C px Vector 259 Occ=0.000000D+00 E= 1.440675D+00 MO Center= -1.0D+00, -8.3D-01, -3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -16.897859 3 O s 43 16.690765 2 N s 430 -14.091453 16 N s 97 -13.641550 4 C s 126 13.477897 5 C s 44 -10.097880 2 N px 459 9.715213 17 O s 102 7.354713 4 C px 223 7.357041 9 C s 286 -6.907485 11 C px Vector 260 Occ=0.000000D+00 E= 1.442198D+00 MO Center= -7.5D-01, 8.7D-02, -6.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.354160 4 C s 488 7.541506 18 O s 430 -7.119655 16 N s 43 -6.887865 2 N s 126 -5.876781 5 C s 169 -5.239680 7 C s 165 -5.055660 7 C s 484 -4.641615 18 O s 397 -4.298051 15 O s 431 4.253280 16 N px Vector 261 Occ=0.000000D+00 E= 1.451064D+00 MO Center= -3.8D-01, -2.6D-03, -2.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 10.478953 10 C s 194 -9.258663 8 C s 169 -7.921121 7 C s 224 -6.849333 9 C px 397 6.764648 15 O s 281 -6.628890 11 C s 126 -6.371712 5 C s 43 6.188435 2 N s 14 -5.422523 1 O s 103 4.634554 4 C py Vector 262 Occ=0.000000D+00 E= 1.459899D+00 MO Center= -5.4D-01, -1.2D-02, -6.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.559651 4 C s 194 14.185946 8 C s 169 -12.313725 7 C s 165 -11.064960 7 C s 223 -10.835380 9 C s 281 -9.158438 11 C s 430 -8.943984 16 N s 195 6.758578 8 C px 224 6.305343 9 C px 459 6.228425 17 O s Vector 263 Occ=0.000000D+00 E= 1.462041D+00 MO Center= -5.6D-01, 1.2D-01, -8.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.095482 4 C s 169 15.613881 7 C s 281 -11.297414 11 C s 165 9.653224 7 C s 126 -9.029471 5 C s 133 7.070905 5 C pz 130 -6.319704 5 C s 282 5.546413 11 C px 314 5.408918 12 N s 257 -4.986052 10 C px Vector 264 Occ=0.000000D+00 E= 1.466731D+00 MO Center= 7.6D-02, -9.2D-02, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 9.691306 10 C s 281 -9.361384 11 C s 372 -8.726415 14 O s 169 8.639571 7 C s 223 -8.048984 9 C s 488 7.434012 18 O s 194 7.271728 8 C s 97 6.807666 4 C s 126 -6.819145 5 C s 314 6.400464 12 N s Vector 265 Occ=0.000000D+00 E= 1.481760D+00 MO Center= -3.1D-01, 3.7D-01, -3.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.720469 5 C s 194 -16.287601 8 C s 169 -11.261282 7 C s 281 -7.686953 11 C s 130 5.893245 5 C s 97 -5.435157 4 C s 133 -5.402026 5 C pz 254 -4.990381 10 C py 196 4.695031 8 C py 488 -4.598021 18 O s Vector 266 Occ=0.000000D+00 E= 1.489272D+00 MO Center= -6.6D-01, -1.3D+00, -4.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 15.215801 3 O s 44 14.050670 2 N px 14 -13.485715 1 O s 281 -9.549738 11 C s 257 -8.518643 10 C px 68 -8.404924 3 O s 169 -8.412421 7 C s 102 -7.803311 4 C px 286 7.428386 11 C px 10 7.275623 1 O s Vector 267 Occ=0.000000D+00 E= 1.504421D+00 MO Center= 6.1D-02, 6.3D-02, -4.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 21.133019 4 C s 223 -18.476768 9 C s 252 16.716444 10 C s 281 -16.282251 11 C s 282 10.495205 11 C px 225 7.926122 9 C py 194 7.713293 8 C s 253 -7.718729 10 C px 165 -7.380804 7 C s 98 7.066765 4 C px Vector 268 Occ=0.000000D+00 E= 1.509122D+00 MO Center= -2.0D-01, -3.5D-01, -3.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.862573 4 C s 126 -10.813385 5 C s 252 9.484077 10 C s 169 8.557078 7 C s 98 7.766469 4 C px 430 7.337216 16 N s 195 -6.702168 8 C px 224 -6.411691 9 C px 254 6.160588 10 C py 282 5.929463 11 C px Vector 269 Occ=0.000000D+00 E= 1.517753D+00 MO Center= -5.8D-01, 7.6D-02, -7.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.028934 5 C s 97 -8.844580 4 C s 98 8.088836 4 C px 223 -7.891947 9 C s 43 7.551767 2 N s 165 6.596819 7 C s 252 6.626805 10 C s 281 -6.518148 11 C s 99 -5.527083 4 C py 169 4.723226 7 C s Vector 270 Occ=0.000000D+00 E= 1.527074D+00 MO Center= -8.3D-01, 1.0D-01, -6.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 -8.272668 17 O s 281 7.813007 11 C s 430 6.487821 16 N s 126 -5.562195 5 C s 98 -5.128199 4 C px 432 5.147583 16 N py 455 5.056992 17 O s 169 4.913308 7 C s 314 -4.875637 12 N s 127 -4.616324 5 C px Vector 271 Occ=0.000000D+00 E= 1.531261D+00 MO Center= 2.0D-01, -1.5D-01, -3.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.491391 7 C s 43 9.397017 2 N s 430 7.793811 16 N s 199 6.221612 8 C px 130 -6.156535 5 C s 165 5.923512 7 C s 102 5.699520 4 C px 252 -5.611703 10 C s 126 5.455078 5 C s 133 4.902847 5 C pz Vector 272 Occ=0.000000D+00 E= 1.536689D+00 MO Center= 2.6D-01, 1.5D-01, -2.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 23.083633 9 C s 252 -11.555985 10 C s 194 -7.684205 8 C s 253 7.042137 10 C px 314 -6.614432 12 N s 225 -6.100566 9 C py 430 6.087618 16 N s 219 -5.118111 9 C s 97 -4.969419 4 C s 281 4.780432 11 C s Vector 273 Occ=0.000000D+00 E= 1.553971D+00 MO Center= 4.9D-02, 4.7D-02, -2.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 16.019447 9 C s 252 -15.141279 10 C s 195 -12.142652 8 C px 281 7.284260 11 C s 224 -6.705464 9 C px 128 -5.669327 5 C py 197 -5.196733 8 C pz 165 -5.121735 7 C s 459 5.101080 17 O s 426 -5.057298 16 N s Vector 274 Occ=0.000000D+00 E= 1.559248D+00 MO Center= -7.6D-02, 2.5D-01, -3.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 20.841320 5 C s 252 -13.157685 10 C s 194 -10.974276 8 C s 97 -10.884397 4 C s 546 -6.858049 23 H s 99 -6.424589 4 C py 281 6.426827 11 C s 196 6.240769 8 C py 127 6.198014 5 C px 254 5.581941 10 C py Vector 275 Occ=0.000000D+00 E= 1.564379D+00 MO Center= -4.2D-02, 1.2D-01, -3.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 17.610281 8 C s 281 9.355508 11 C s 430 -7.460229 16 N s 97 -7.412829 4 C s 169 -6.551558 7 C s 252 -5.355937 10 C s 165 -5.028172 7 C s 488 4.741579 18 O s 224 4.186130 9 C px 128 -3.552400 5 C py Vector 276 Occ=0.000000D+00 E= 1.582694D+00 MO Center= 3.1D-01, 1.1D+00, 2.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 21.549291 5 C s 169 -13.434117 7 C s 252 -11.733948 10 C s 43 -9.974916 2 N s 196 9.731956 8 C py 130 7.379697 5 C s 97 -6.507086 4 C s 195 6.234251 8 C px 455 6.171176 17 O s 225 -5.972876 9 C py Vector 277 Occ=0.000000D+00 E= 1.593425D+00 MO Center= -6.4D-01, -9.0D-02, -4.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 26.750271 5 C s 194 -15.302484 8 C s 97 -13.563941 4 C s 223 12.955281 9 C s 252 -12.342974 10 C s 281 10.811003 11 C s 99 -8.424894 4 C py 196 6.820050 8 C py 225 -5.692162 9 C py 426 -5.312972 16 N s Vector 278 Occ=0.000000D+00 E= 1.600102D+00 MO Center= -2.9D-02, -3.7D-01, -1.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.472187 11 C s 98 -5.415371 4 C px 72 -4.747267 3 O s 254 -4.461418 10 C py 252 -4.402009 10 C s 223 4.022417 9 C s 282 -4.034393 11 C px 126 -3.808345 5 C s 97 -3.616240 4 C s 430 3.316751 16 N s Vector 279 Occ=0.000000D+00 E= 1.615915D+00 MO Center= -7.3D-01, 3.1D-02, -4.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 27.628023 5 C s 194 -26.791260 8 C s 252 -17.943513 10 C s 99 -12.204344 4 C py 281 12.042344 11 C s 283 10.270084 11 C py 196 9.533997 8 C py 223 9.043587 9 C s 127 8.725425 5 C px 254 8.731437 10 C py Vector 280 Occ=0.000000D+00 E= 1.618765D+00 MO Center= -1.4D-01, 1.9D-01, -3.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 21.357241 9 C s 194 -11.437045 8 C s 252 -11.246900 10 C s 97 10.383740 4 C s 169 -6.559867 7 C s 165 -6.074673 7 C s 281 -5.623792 11 C s 225 -4.929823 9 C py 254 -4.892905 10 C py 195 -4.703492 8 C px Vector 281 Occ=0.000000D+00 E= 1.627994D+00 MO Center= -6.7D-01, 3.1D-01, -7.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.679972 11 C s 169 -12.262356 7 C s 126 9.449407 5 C s 430 -8.187891 16 N s 165 -7.862470 7 C s 130 7.493682 5 C s 97 -6.996188 4 C s 254 6.896907 10 C py 223 -6.441145 9 C s 133 -6.283827 5 C pz Vector 282 Occ=0.000000D+00 E= 1.643972D+00 MO Center= -3.1D-01, -3.6D-02, -9.6D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 16.013706 11 C s 126 -11.508147 5 C s 254 10.437676 10 C py 223 -9.112427 9 C s 169 -8.064858 7 C s 165 -7.422673 7 C s 196 -6.822525 8 C py 225 6.699715 9 C py 194 5.566882 8 C s 127 -5.004358 5 C px Vector 283 Occ=0.000000D+00 E= 1.658189D+00 MO Center= -2.3D-01, -1.2D+00, -1.9D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.829181 11 C s 252 -6.204169 10 C s 98 -5.115588 4 C px 310 -4.846552 12 N s 165 -4.036832 7 C s 39 -3.901262 2 N s 253 3.807190 10 C px 128 3.488765 5 C py 194 3.496966 8 C s 169 -2.973965 7 C s Vector 284 Occ=0.000000D+00 E= 1.662930D+00 MO Center= -8.3D-01, -3.9D-02, -7.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.626165 4 C s 281 -13.335028 11 C s 252 10.546701 10 C s 194 8.125371 8 C s 165 -5.491865 7 C s 43 -5.310576 2 N s 223 -4.840662 9 C s 430 -4.715879 16 N s 169 -4.529825 7 C s 314 -4.487509 12 N s Vector 285 Occ=0.000000D+00 E= 1.676745D+00 MO Center= -2.6D-01, -3.1D-01, -6.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.954218 2 N s 126 6.693653 5 C s 430 6.370683 16 N s 97 -5.702097 4 C s 194 -5.609522 8 C s 252 4.726001 10 C s 281 -4.588610 11 C s 283 -4.081660 11 C py 165 -3.837407 7 C s 223 3.519765 9 C s Vector 286 Occ=0.000000D+00 E= 1.683238D+00 MO Center= 3.8D-01, -5.4D-01, -4.2D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.515394 5 C s 169 8.233370 7 C s 97 7.806175 4 C s 196 5.812583 8 C py 252 -5.508476 10 C s 39 -5.130595 2 N s 128 4.377591 5 C py 194 -3.718687 8 C s 282 3.656459 11 C px 455 3.512827 17 O s Vector 287 Occ=0.000000D+00 E= 1.695591D+00 MO Center= -5.9D-01, -1.3D-01, -5.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 18.349042 5 C s 281 -6.141255 11 C s 97 -6.027923 4 C s 224 4.951059 9 C px 122 -4.739066 5 C s 195 4.734803 8 C px 254 -4.757549 10 C py 128 4.553461 5 C py 223 -4.281379 9 C s 196 3.879563 8 C py Vector 288 Occ=0.000000D+00 E= 1.709918D+00 MO Center= 1.8D-01, -8.7D-01, -3.9D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.401790 5 C s 426 -6.242805 16 N s 196 4.562104 8 C py 287 -4.382404 11 C py 225 -4.217011 9 C py 536 -4.180508 22 H s 103 4.030351 4 C py 224 4.005018 9 C px 254 -3.935120 10 C py 194 3.493712 8 C s Vector 289 Occ=0.000000D+00 E= 1.714427D+00 MO Center= -4.0D-01, -5.1D-01, -3.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.319967 5 C s 98 7.837472 4 C px 281 -7.546822 11 C s 128 -6.030208 5 C py 310 -5.889295 12 N s 223 5.529318 9 C s 169 -4.283457 7 C s 148 -4.166357 6 H s 99 -4.080447 4 C py 100 3.688553 4 C pz Vector 290 Occ=0.000000D+00 E= 1.723606D+00 MO Center= 1.6D-01, -5.3D-02, -1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.831443 5 C s 223 12.324252 9 C s 194 -11.317104 8 C s 252 -9.522240 10 C s 97 -9.447298 4 C s 165 5.566575 7 C s 281 5.349252 11 C s 127 4.294984 5 C px 310 -3.873967 12 N s 129 3.601635 5 C pz Vector 291 Occ=0.000000D+00 E= 1.733709D+00 MO Center= -4.8D-01, -9.0D-02, -2.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 19.418254 9 C s 252 -14.366723 10 C s 225 -13.201766 9 C py 194 -9.544641 8 C s 426 -9.244152 16 N s 196 8.821822 8 C py 253 7.294628 10 C px 397 7.090847 15 O s 254 -6.045993 10 C py 126 -4.895745 5 C s Vector 292 Occ=0.000000D+00 E= 1.759439D+00 MO Center= -4.0D-01, -3.2D-01, -7.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 11.496816 10 C s 98 -8.508074 4 C px 283 -7.636724 11 C py 126 -6.307576 5 C s 282 -6.240344 11 C px 99 6.107909 4 C py 254 -5.993392 10 C py 128 4.750119 5 C py 97 4.455737 4 C s 169 4.338086 7 C s Vector 293 Occ=0.000000D+00 E= 1.774878D+00 MO Center= 1.0D+00, -6.4D-01, 3.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.209366 11 C s 254 9.053041 10 C py 224 -8.875849 9 C px 194 -8.623089 8 C s 310 -6.914870 12 N s 253 6.118265 10 C px 252 -5.755986 10 C s 283 5.607880 11 C py 195 -4.810505 8 C px 169 4.525387 7 C s Vector 294 Occ=0.000000D+00 E= 1.778728D+00 MO Center= -3.8D-01, 2.7D-01, -4.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -8.323492 9 C s 195 7.919444 8 C px 224 6.486172 9 C px 98 -4.317317 4 C px 197 3.775726 8 C pz 39 -3.532736 2 N s 43 3.350730 2 N s 97 3.143359 4 C s 310 3.136496 12 N s 430 3.016065 16 N s Vector 295 Occ=0.000000D+00 E= 1.792374D+00 MO Center= 9.1D-02, 2.0D-01, -1.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 18.206431 9 C s 194 -15.361506 8 C s 126 11.578505 5 C s 253 10.738468 10 C px 225 -10.509876 9 C py 310 -9.017863 12 N s 196 7.945836 8 C py 397 6.485667 15 O s 252 -6.325931 10 C s 224 -4.439187 9 C px Vector 296 Occ=0.000000D+00 E= 1.800142D+00 MO Center= -9.6D-01, -2.9D-01, -6.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.372435 5 C s 281 -7.462412 11 C s 131 6.756922 5 C px 252 5.195202 10 C s 97 5.102120 4 C s 223 -4.705716 9 C s 122 -4.183246 5 C s 127 3.906432 5 C px 194 3.763375 8 C s 39 -3.744341 2 N s Vector 297 Occ=0.000000D+00 E= 1.815551D+00 MO Center= -2.0D-02, -6.9D-02, -3.0D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.898831 5 C s 97 -9.777167 4 C s 223 9.195355 9 C s 195 -7.831050 8 C px 281 7.673876 11 C s 252 -7.298357 10 C s 310 -6.140669 12 N s 426 -6.014823 16 N s 127 5.579625 5 C px 224 -5.417295 9 C px Vector 298 Occ=0.000000D+00 E= 1.830074D+00 MO Center= -2.6D-01, 2.8D-01, -3.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.653058 11 C s 430 6.242059 16 N s 224 -5.046784 9 C px 39 -4.511320 2 N s 196 -4.424394 8 C py 199 4.133266 8 C px 97 -3.997656 4 C s 99 -3.986078 4 C py 310 -3.913538 12 N s 253 3.808674 10 C px Vector 299 Occ=0.000000D+00 E= 1.834324D+00 MO Center= 7.2D-01, 5.4D-01, 3.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.269976 5 C s 224 5.904695 9 C px 196 5.713022 8 C py 430 -5.708510 16 N s 194 5.522296 8 C s 165 -4.436089 7 C s 427 -4.282189 16 N px 195 3.962157 8 C px 97 -3.752806 4 C s 223 -3.753633 9 C s Vector 300 Occ=0.000000D+00 E= 1.863317D+00 MO Center= -4.8D-01, -1.8D-01, -5.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 11.740269 7 C s 126 -7.558370 5 C s 161 -4.933745 7 C s 97 -4.252178 4 C s 43 4.154782 2 N s 169 3.850150 7 C s 182 -3.714103 7 C dyy 179 -3.538118 7 C dxx 122 3.411302 5 C s 102 3.324704 4 C px Vector 301 Occ=0.000000D+00 E= 1.877152D+00 MO Center= -8.9D-02, -8.7D-01, -2.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.740607 5 C s 165 -8.679057 7 C s 223 -7.771991 9 C s 252 7.383577 10 C s 97 5.343181 4 C s 194 4.380582 8 C s 122 -4.165560 5 C s 43 -3.527688 2 N s 161 3.454314 7 C s 41 -3.410809 2 N py Vector 302 Occ=0.000000D+00 E= 1.905942D+00 MO Center= -2.0D-01, 6.2D-01, -1.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.101020 9 C s 195 -8.746651 8 C px 194 -6.170590 8 C s 224 -5.116618 9 C px 128 -4.346824 5 C py 426 -4.345807 16 N s 225 -3.476518 9 C py 428 3.079983 16 N py 226 -3.058011 9 C pz 197 -3.015295 8 C pz Vector 303 Occ=0.000000D+00 E= 1.918937D+00 MO Center= 4.1D-01, 1.4D-01, 2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 6.219315 10 C px 314 -5.348148 12 N s 165 -5.266870 7 C s 426 5.063672 16 N s 194 -4.802491 8 C s 428 -3.802630 16 N py 161 3.607318 7 C s 196 -3.521025 8 C py 39 3.391584 2 N s 281 3.307827 11 C s Vector 304 Occ=0.000000D+00 E= 1.928116D+00 MO Center= 8.6D-01, -1.6D-02, 2.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.538876 5 C s 310 -7.133635 12 N s 426 5.356609 16 N s 165 -4.828809 7 C s 195 4.377590 8 C px 196 -3.798322 8 C py 428 -3.573978 16 N py 314 3.227274 12 N s 122 -3.093288 5 C s 225 3.069070 9 C py Vector 305 Occ=0.000000D+00 E= 1.960814D+00 MO Center= 1.5D-01, -1.2D+00, -7.7D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 11.473767 12 N s 223 -9.987845 9 C s 194 9.022799 8 C s 253 -8.921848 10 C px 99 -8.519588 4 C py 39 -7.460414 2 N s 314 -6.479622 12 N s 225 5.498273 9 C py 252 5.422145 10 C s 97 5.264510 4 C s Vector 306 Occ=0.000000D+00 E= 1.963186D+00 MO Center= 1.4D+00, 1.2D-01, 4.4D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.915158 11 C s 252 -9.569237 10 C s 223 9.496006 9 C s 194 -8.603682 8 C s 253 6.677416 10 C px 224 -5.610714 9 C px 97 -5.296927 4 C s 283 4.536381 11 C py 225 -4.275179 9 C py 254 3.710808 10 C py Vector 307 Occ=0.000000D+00 E= 1.995839D+00 MO Center= -1.4D-01, 4.2D-01, 6.2D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.525313 9 C s 196 9.715836 8 C py 426 -8.920565 16 N s 195 -7.124943 8 C px 225 -6.573817 9 C py 252 -6.573241 10 C s 39 5.369752 2 N s 194 -5.098967 8 C s 428 5.059057 16 N py 314 -4.899371 12 N s Vector 308 Occ=0.000000D+00 E= 2.019163D+00 MO Center= -9.4D-01, -1.0D+00, -4.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.727832 5 C s 39 5.697146 2 N s 426 -5.642175 16 N s 165 -5.607348 7 C s 281 -4.807246 11 C s 196 4.159291 8 C py 314 -3.688750 12 N s 41 3.508701 2 N py 128 3.501698 5 C py 254 -3.451401 10 C py Vector 309 Occ=0.000000D+00 E= 2.034303D+00 MO Center= -6.0D-01, 1.1D+00, -8.9D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 18.240993 16 N s 430 -7.692193 16 N s 196 -7.053342 8 C py 281 -6.151121 11 C s 223 -6.100206 9 C s 252 5.779363 10 C s 39 -4.779010 2 N s 225 4.297580 9 C py 422 -4.201652 16 N s 98 3.752805 4 C px Vector 310 Occ=0.000000D+00 E= 2.042140D+00 MO Center= -2.9D-01, 1.1D-01, -2.9D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.262083 2 N s 310 -8.767851 12 N s 223 6.644168 9 C s 126 -6.054266 5 C s 194 -5.044850 8 C s 43 -4.639676 2 N s 314 4.636654 12 N s 99 4.323808 4 C py 253 4.340301 10 C px 41 4.232560 2 N py Vector 311 Occ=0.000000D+00 E= 2.053205D+00 MO Center= -7.4D-01, -1.4D+00, -2.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 17.306293 2 N s 43 -8.308624 2 N s 99 6.819121 4 C py 195 5.167438 8 C px 426 4.906881 16 N s 169 -4.845717 7 C s 223 -4.325537 9 C s 283 -4.069455 11 C py 35 -3.876356 2 N s 224 3.695165 9 C px Vector 312 Occ=0.000000D+00 E= 2.065900D+00 MO Center= -8.7D-01, -4.0D-01, -2.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 7.896515 5 C py 98 -7.604662 4 C px 39 -6.995507 2 N s 43 4.789957 2 N s 41 -4.028853 2 N py 97 3.851260 4 C s 68 3.692937 3 O s 99 3.653097 4 C py 114 3.360986 4 C dyy 100 -3.113221 4 C pz Vector 313 Occ=0.000000D+00 E= 2.084630D+00 MO Center= -7.5D-01, 7.0D-01, -2.1D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -10.632292 9 C s 195 10.397095 8 C px 128 7.275531 5 C py 126 6.773607 5 C s 196 6.505323 8 C py 224 6.086060 9 C px 197 5.554618 8 C pz 39 -4.991360 2 N s 427 -4.093782 16 N px 97 3.785370 4 C s Vector 314 Occ=0.000000D+00 E= 2.092543D+00 MO Center= -2.9D-01, 8.2D-01, 9.0D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 9.561508 16 N s 128 6.564436 5 C py 39 -5.760040 2 N s 195 5.138581 8 C px 97 3.678548 4 C s 194 -3.528649 8 C s 430 -3.035926 16 N s 126 -2.868785 5 C s 43 2.521131 2 N s 132 2.522760 5 C py Vector 315 Occ=0.000000D+00 E= 2.108502D+00 MO Center= 4.1D-03, 1.3D-02, 5.3D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.660124 11 C s 98 -11.883223 4 C px 194 -8.653041 8 C s 128 7.009678 5 C py 252 -6.700378 10 C s 223 6.460845 9 C s 282 -5.683249 11 C px 253 4.811579 10 C px 225 -4.657851 9 C py 100 -4.631017 4 C pz Vector 316 Occ=0.000000D+00 E= 2.129925D+00 MO Center= 5.7D-01, -3.3D-01, 2.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.365793 5 C s 223 -5.638971 9 C s 195 4.411490 8 C px 254 2.540723 10 C py 281 2.512074 11 C s 112 2.441689 4 C dxy 237 -2.441809 9 C dxx 310 -2.432155 12 N s 197 2.370778 8 C pz 127 2.299224 5 C px Vector 317 Occ=0.000000D+00 E= 2.136365D+00 MO Center= 3.4D-01, 4.1D-01, 2.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.390161 16 N s 39 5.261435 2 N s 252 -5.118308 10 C s 281 4.938841 11 C s 430 -4.852801 16 N s 126 -4.805454 5 C s 194 -4.678307 8 C s 253 4.447477 10 C px 223 4.242806 9 C s 225 -4.180120 9 C py Vector 318 Occ=0.000000D+00 E= 2.172359D+00 MO Center= 2.6D-02, 5.3D-01, 2.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.535407 5 C s 281 -7.817931 11 C s 254 -6.339001 10 C py 169 6.103886 7 C s 196 5.233090 8 C py 43 4.642307 2 N s 224 3.892553 9 C px 128 3.774749 5 C py 130 -3.512446 5 C s 133 3.408386 5 C pz Vector 319 Occ=0.000000D+00 E= 2.188883D+00 MO Center= -3.6D-01, -1.7D-01, -2.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.368295 5 C s 97 -7.992633 4 C s 196 7.531958 8 C py 310 7.460122 12 N s 99 -7.244136 4 C py 127 6.948307 5 C px 169 6.159656 7 C s 194 -4.657629 8 C s 129 4.578479 5 C pz 209 -3.347888 8 C dxy Vector 320 Occ=0.000000D+00 E= 2.226067D+00 MO Center= -5.3D-01, -1.9D+00, -2.6D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.550240 9 C s 126 4.345239 5 C s 194 -4.211791 8 C s 195 -4.033574 8 C px 281 -3.782807 11 C s 426 -3.721493 16 N s 112 -3.008019 4 C dxy 97 2.867579 4 C s 296 -2.710279 11 C dxy 196 2.629941 8 C py Vector 321 Occ=0.000000D+00 E= 2.255431D+00 MO Center= 5.7D-01, 6.6D-01, 4.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.003613 11 C s 254 5.059412 10 C py 252 -4.592739 10 C s 223 -3.805040 9 C s 283 3.679605 11 C py 97 -3.610976 4 C s 98 -3.326383 4 C px 99 -2.388656 4 C py 295 2.099285 11 C dxx 368 1.923173 14 O s Vector 322 Occ=0.000000D+00 E= 2.264827D+00 MO Center= 2.7D-01, -5.3D-01, 1.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.307563 11 C s 310 -5.133393 12 N s 97 -4.671815 4 C s 253 4.585035 10 C px 252 -4.388772 10 C s 296 3.858675 11 C dxy 535 3.592143 22 H s 223 2.714617 9 C s 98 -2.619367 4 C px 430 -2.613376 16 N s Vector 323 Occ=0.000000D+00 E= 2.298485D+00 MO Center= 1.6D-01, 9.4D-01, 3.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 13.292895 16 N s 223 -5.725429 9 C s 196 -5.509895 8 C py 225 4.856358 9 C py 401 -4.322596 15 O s 126 -4.016120 5 C s 296 3.650718 11 C dxy 252 3.415275 10 C s 535 3.326573 22 H s 422 -2.996890 16 N s Vector 324 Occ=0.000000D+00 E= 2.333167D+00 MO Center= 9.1D-02, 5.2D-01, 2.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.009728 2 N s 281 -4.012219 11 C s 126 -3.860459 5 C s 238 -3.571619 9 C dxy 99 3.270495 4 C py 223 3.098020 9 C s 314 2.785093 12 N s 254 -2.611837 10 C py 252 2.460399 10 C s 209 -2.405425 8 C dxy Vector 325 Occ=0.000000D+00 E= 2.361826D+00 MO Center= 2.7D-01, 4.3D-01, 3.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.387772 12 N s 43 -3.462697 2 N s 426 3.424973 16 N s 535 -3.144441 22 H s 39 -2.829231 2 N s 225 2.834809 9 C py 298 2.563319 11 C dyy 455 -2.336954 17 O s 296 -2.261595 11 C dxy 72 2.210140 3 O s Vector 326 Occ=0.000000D+00 E= 2.367737D+00 MO Center= -3.5D-01, -4.9D-01, -3.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.724696 12 N s 39 -2.626603 2 N s 169 -2.257279 7 C s 252 -2.206671 10 C s 126 2.158924 5 C s 329 -1.902601 12 N dzz 281 1.554409 11 C s 97 -1.457064 4 C s 102 -1.454031 4 C px 130 1.437132 5 C s Vector 327 Occ=0.000000D+00 E= 2.391819D+00 MO Center= 1.5D+00, -4.7D-01, 6.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.733725 12 N s 310 5.056801 12 N s 257 -4.879181 10 C px 535 4.357954 22 H s 266 3.510213 10 C dxx 298 -3.518482 11 C dyy 296 3.467320 11 C dxy 324 -3.429965 12 N dxx 372 -3.435316 14 O s 281 3.140854 11 C s Vector 328 Occ=0.000000D+00 E= 2.410407D+00 MO Center= 1.7D-01, 5.3D-01, 3.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.257110 2 N s 223 4.725185 9 C s 252 -3.517527 10 C s 426 3.173055 16 N s 253 3.033372 10 C px 238 -2.993395 9 C dxy 99 2.938431 4 C py 126 -2.799091 5 C s 209 -2.784498 8 C dxy 281 2.719567 11 C s Vector 329 Occ=0.000000D+00 E= 2.420524D+00 MO Center= 4.6D-01, 5.2D-01, 3.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.580398 16 N s 225 3.740916 9 C py 254 3.588845 10 C py 196 -3.419910 8 C py 267 -3.099312 10 C dxy 440 -2.466994 16 N dxx 401 -2.358322 15 O s 397 -2.217237 15 O s 310 2.101531 12 N s 325 -1.893505 12 N dxy Vector 330 Occ=0.000000D+00 E= 2.435520D+00 MO Center= 5.1D-01, -3.3D-01, 2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.507614 10 C s 281 -4.395017 11 C s 314 3.866237 12 N s 43 -3.115052 2 N s 257 -2.322264 10 C px 223 -2.291673 9 C s 535 -2.240606 22 H s 298 2.145900 11 C dyy 225 2.062481 9 C py 253 -1.990898 10 C px Vector 331 Occ=0.000000D+00 E= 2.459805D+00 MO Center= 1.9D-02, 8.1D-01, 3.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.059416 12 N s 397 -5.510048 15 O s 430 -3.390899 16 N s 455 -3.297954 17 O s 257 -2.966537 10 C px 225 2.921919 9 C py 252 2.719586 10 C s 39 2.628615 2 N s 238 2.591591 9 C dxy 209 2.328927 8 C dxy Vector 332 Occ=0.000000D+00 E= 2.502538D+00 MO Center= 9.9D-01, 1.7D+00, 7.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 11.354242 15 O s 545 -6.578541 23 H s 398 -5.122961 15 O px 223 -3.767726 9 C s 252 -2.653517 10 C s 267 -2.661353 10 C dxy 225 -2.415605 9 C py 339 -2.405642 13 O s 426 -2.290196 16 N s 240 -2.203062 9 C dyy Vector 333 Occ=0.000000D+00 E= 2.565076D+00 MO Center= 2.3D-01, 1.1D+00, 3.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 9.644453 15 O s 225 -7.853870 9 C py 194 -7.483096 8 C s 126 6.085426 5 C s 252 -5.951491 10 C s 310 -5.750487 12 N s 253 5.466416 10 C px 196 5.417139 8 C py 281 5.173063 11 C s 224 -5.015834 9 C px Vector 334 Occ=0.000000D+00 E= 2.608997D+00 MO Center= 1.5D+00, 1.9D-01, 8.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -5.905191 12 N s 252 5.836941 10 C s 397 -5.407740 15 O s 368 -4.838003 14 O s 219 3.799045 9 C s 339 -3.609409 13 O s 269 -3.560602 10 C dyy 296 3.280166 11 C dxy 225 3.253387 9 C py 248 -3.060131 10 C s Vector 335 Occ=0.000000D+00 E= 2.630201D+00 MO Center= 7.6D-01, 1.0D+00, 6.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.017957 16 N s 455 5.217519 17 O s 397 5.135460 15 O s 257 4.588746 10 C px 314 -4.191855 12 N s 426 -3.968688 16 N s 126 -3.940779 5 C s 368 -3.728987 14 O s 97 3.574746 4 C s 199 3.510105 8 C px Vector 336 Occ=0.000000D+00 E= 2.644605D+00 MO Center= -9.0D-01, -1.4D+00, -3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.819383 2 N s 169 -5.718763 7 C s 10 -5.540277 1 O s 68 -5.322745 3 O s 43 -5.214029 2 N s 430 -3.620945 16 N s 484 -3.627383 18 O s 130 2.821482 5 C s 426 2.730174 16 N s 69 -2.669997 3 O px Vector 337 Occ=0.000000D+00 E= 2.657137D+00 MO Center= -7.2D-01, 4.0D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 -5.839624 17 O s 430 -5.717730 16 N s 43 5.534852 2 N s 426 4.721171 16 N s 68 4.665363 3 O s 368 -3.644553 14 O s 428 3.388028 16 N py 484 -3.351459 18 O s 314 -3.264667 12 N s 39 -2.980513 2 N s Vector 338 Occ=0.000000D+00 E= 2.669614D+00 MO Center= 2.0D+00, -4.2D-01, 5.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 7.395811 13 O s 10 -5.030101 1 O s 368 -4.396209 14 O s 313 3.864794 12 N pz 312 -3.393192 12 N py 372 -3.384142 14 O s 169 3.078367 7 C s 41 -3.026108 2 N py 340 -2.955797 13 O px 397 2.873006 15 O s Vector 339 Occ=0.000000D+00 E= 2.686718D+00 MO Center= -1.6D+00, 1.5D+00, -1.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.100075 9 C s 484 7.930675 18 O s 195 -6.772698 8 C px 455 -6.126882 17 O s 427 5.938806 16 N px 428 4.723323 16 N py 485 4.172154 18 O px 426 -4.151061 16 N s 128 -3.777832 5 C py 39 3.752382 2 N s Vector 340 Occ=0.000000D+00 E= 2.700831D+00 MO Center= -8.9D-01, -2.0D+00, -3.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -7.391723 3 O s 10 7.335920 1 O s 40 -7.046516 2 N px 281 -6.460882 11 C s 98 6.325715 4 C px 41 3.809802 2 N py 69 -3.686984 3 O px 339 3.503801 13 O s 12 3.406984 1 O py 484 -3.293191 18 O s Vector 341 Occ=0.000000D+00 E= 2.711531D+00 MO Center= 2.0D-01, 6.1D-01, 2.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 3.432671 9 C dxy 209 3.301304 8 C dxy 545 -3.218210 23 H s 428 -3.101082 16 N py 126 2.956224 5 C s 455 2.826227 17 O s 546 2.794662 23 H s 339 -2.745069 13 O s 112 2.704741 4 C dxy 484 -2.692076 18 O s Vector 342 Occ=0.000000D+00 E= 2.748427D+00 MO Center= 2.6D+00, -1.4D-01, 1.0D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 9.243757 12 N s 223 -6.118963 9 C s 368 4.918753 14 O s 257 -4.871550 10 C px 194 4.033711 8 C s 343 -3.962332 13 O s 252 3.921326 10 C s 224 3.478542 9 C px 253 -3.479896 10 C px 397 -3.229062 15 O s Vector 343 Occ=0.000000D+00 E= 2.768773D+00 MO Center= -2.2D-01, 5.0D-01, 1.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.801318 16 N s 194 -5.253978 8 C s 296 -4.972793 11 C dxy 535 -3.915134 22 H s 112 -3.861144 4 C dxy 426 3.101430 16 N s 43 -2.926620 2 N s 459 -2.849022 17 O s 41 2.727498 2 N py 169 -2.673695 7 C s Vector 344 Occ=0.000000D+00 E= 2.805710D+00 MO Center= -3.5D-01, -9.6D-02, -5.9D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 4.689383 16 N s 169 -3.777515 7 C s 252 3.469077 10 C s 397 -3.483967 15 O s 281 -3.143684 11 C s 39 3.035913 2 N s 112 2.896137 4 C dxy 296 2.803594 11 C dxy 122 2.628564 5 C s 126 -2.625030 5 C s Vector 345 Occ=0.000000D+00 E= 2.830223D+00 MO Center= -1.0D+00, -1.1D+00, -3.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.036300 2 N s 430 -6.610596 16 N s 223 5.717930 9 C s 39 5.228654 2 N s 426 -4.807712 16 N s 72 -3.650506 3 O s 281 -3.405373 11 C s 128 -3.323962 5 C py 195 -3.259066 8 C px 488 3.162309 18 O s Vector 346 Occ=0.000000D+00 E= 2.878620D+00 MO Center= -4.0D-01, 8.9D-01, -7.3D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 5.216399 15 O s 401 -3.823146 15 O s 169 3.705414 7 C s 238 -3.721848 9 C dxy 546 3.635100 23 H s 545 -3.595210 23 H s 426 -3.392757 16 N s 224 3.066267 9 C px 195 2.902414 8 C px 209 -2.740099 8 C dxy Vector 347 Occ=0.000000D+00 E= 2.916394D+00 MO Center= -1.1D+00, 1.9D-01, -6.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.414423 7 C s 43 7.667629 2 N s 430 6.812577 16 N s 133 5.677521 5 C pz 130 -5.571758 5 C s 102 4.410396 4 C px 199 4.081523 8 C px 397 -3.642394 15 O s 426 3.541011 16 N s 72 -3.340325 3 O s Vector 348 Occ=0.000000D+00 E= 2.971430D+00 MO Center= -6.2D-01, -2.7D-01, -1.1D+00, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.145402 5 C s 281 -10.980621 11 C s 98 8.124217 4 C px 195 6.312025 8 C px 223 -5.811464 9 C s 169 -5.609057 7 C s 39 4.720392 2 N s 43 -4.518394 2 N s 282 4.230803 11 C px 430 -4.102289 16 N s Vector 349 Occ=0.000000D+00 E= 2.995256D+00 MO Center= 9.7D-02, -1.3D-01, -2.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.830702 5 C s 194 -4.826108 8 C s 169 -3.732394 7 C s 130 2.413721 5 C s 122 -2.340183 5 C s 43 -2.319018 2 N s 238 2.308402 9 C dxy 195 2.271236 8 C px 430 -2.136537 16 N s 282 2.052577 11 C px Vector 350 Occ=0.000000D+00 E= 3.004129D+00 MO Center= -7.4D-01, 1.5D-01, -9.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.545760 5 C s 223 -4.291196 9 C s 169 2.977307 7 C s 196 2.052647 8 C py 99 -2.005877 4 C py 165 -2.012974 7 C s 257 1.947080 10 C px 459 1.894189 17 O s 39 -1.741997 2 N s 505 1.745512 19 H s Vector 351 Occ=0.000000D+00 E= 3.028313D+00 MO Center= 7.2D-02, 1.6D+00, 1.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 -4.612047 23 H s 223 4.484673 9 C s 430 4.197616 16 N s 126 -4.070054 5 C s 128 3.503663 5 C py 488 -2.949606 18 O s 97 2.872651 4 C s 99 2.786942 4 C py 254 -2.666012 10 C py 169 2.523772 7 C s Vector 352 Occ=0.000000D+00 E= 3.047040D+00 MO Center= -6.9D-01, 2.1D-01, -1.0D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.132306 4 C s 132 -4.724914 5 C py 126 -4.118146 5 C s 194 -4.019786 8 C s 128 3.178222 5 C py 525 -3.050954 21 H s 72 3.007608 3 O s 200 2.934528 8 C py 44 2.846705 2 N px 43 -2.631393 2 N s Vector 353 Occ=0.000000D+00 E= 3.061304D+00 MO Center= -1.8D-02, 2.8D-01, 2.4D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.937984 5 C s 314 -3.189917 12 N s 97 -2.586998 4 C s 372 2.534674 14 O s 99 -2.259473 4 C py 281 2.073967 11 C s 252 -1.792324 10 C s 283 1.669425 11 C py 430 1.544593 16 N s 426 -1.469475 16 N s Vector 354 Occ=0.000000D+00 E= 3.096505D+00 MO Center= 5.0D-01, -2.2D-01, 3.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.048147 5 C s 223 3.975868 9 C s 194 -3.624217 8 C s 252 -3.336932 10 C s 128 2.726372 5 C py 314 2.567855 12 N s 225 -2.536950 9 C py 254 -2.422220 10 C py 196 2.307933 8 C py 165 -2.237558 7 C s Vector 355 Occ=0.000000D+00 E= 3.181778D+00 MO Center= 2.2D-01, -9.2D-02, -2.0D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.347243 9 C s 281 4.081374 11 C s 252 -3.963940 10 C s 97 -3.834678 4 C s 14 -2.982509 1 O s 253 2.564713 10 C px 43 2.286761 2 N s 282 -2.036193 11 C px 128 -1.943101 5 C py 397 1.905046 15 O s Vector 356 Occ=0.000000D+00 E= 3.205704D+00 MO Center= -1.0D-01, -7.1D-01, -6.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.426838 11 C s 97 -8.237501 4 C s 252 -6.708749 10 C s 194 -5.608676 8 C s 126 4.259869 5 C s 283 4.079687 11 C py 223 4.020643 9 C s 253 3.949755 10 C px 277 -3.704797 11 C s 535 3.658868 22 H s Vector 357 Occ=0.000000D+00 E= 3.214206D+00 MO Center= 3.6D-01, -5.0D-02, 8.9D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.993110 9 C s 97 -3.557049 4 C s 254 -2.816243 10 C py 14 -2.779266 1 O s 43 2.493578 2 N s 126 2.364451 5 C s 194 -2.301312 8 C s 253 1.920577 10 C px 225 -1.850615 9 C py 313 1.767101 12 N pz Vector 358 Occ=0.000000D+00 E= 3.250089D+00 MO Center= -9.8D-01, -6.5D-03, -7.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.709496 5 C s 281 5.716601 11 C s 97 -4.807649 4 C s 194 -4.730694 8 C s 252 -3.759310 10 C s 147 -3.305178 6 H s 488 2.985767 18 O s 72 2.921182 3 O s 283 2.715165 11 C py 253 2.606182 10 C px Vector 359 Occ=0.000000D+00 E= 3.288887D+00 MO Center= 7.4D-01, -1.1D-01, -1.0D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.853815 12 N s 372 -5.132347 14 O s 339 4.384024 13 O s 368 4.342151 14 O s 281 -4.064424 11 C s 343 -3.483831 13 O s 43 -3.444952 2 N s 126 3.233870 5 C s 127 2.684834 5 C px 223 -2.570280 9 C s Vector 360 Occ=0.000000D+00 E= 3.293250D+00 MO Center= -1.2D-01, -3.3D-01, -6.1D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.833134 11 C s 147 -4.291994 6 H s 127 -4.153072 5 C px 252 -3.746162 10 C s 165 -3.307319 7 C s 515 2.733997 20 H s 343 -2.689364 13 O s 339 2.645950 13 O s 314 2.559959 12 N s 223 2.457307 9 C s Vector 361 Occ=0.000000D+00 E= 3.308362D+00 MO Center= -1.9D-01, 3.7D-01, -4.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.907182 16 N s 314 -4.802586 12 N s 459 -3.994443 17 O s 343 3.968745 13 O s 488 -3.598375 18 O s 72 3.513513 3 O s 455 3.308300 17 O s 200 -3.116463 8 C py 223 3.028357 9 C s 484 2.763892 18 O s Vector 362 Occ=0.000000D+00 E= 3.323696D+00 MO Center= -2.6D-01, -6.7D-01, -6.7D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.745894 2 N s 314 -5.777446 12 N s 430 4.315760 16 N s 10 4.083398 1 O s 14 -4.054508 1 O s 257 3.995812 10 C px 372 3.946822 14 O s 72 -3.662466 3 O s 488 -3.529277 18 O s 199 3.509569 8 C px Vector 363 Occ=0.000000D+00 E= 3.343994D+00 MO Center= -5.3D-01, 6.2D-01, -6.9D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.559274 16 N s 455 5.371921 17 O s 459 -5.014421 17 O s 126 3.196710 5 C s 339 3.155763 13 O s 343 -2.471771 13 O s 488 -2.479706 18 O s 128 2.018268 5 C py 199 1.909828 8 C px 43 -1.579802 2 N s Vector 364 Occ=0.000000D+00 E= 3.353713D+00 MO Center= 2.8D+00, -1.9D-01, 1.2D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -12.108664 14 O s 343 11.799937 13 O s 368 10.512276 14 O s 339 -9.437847 13 O s 317 6.402338 12 N pz 316 -5.478087 12 N py 223 -4.430008 9 C s 397 -3.952911 15 O s 252 3.077889 10 C s 225 2.845221 9 C py Vector 365 Occ=0.000000D+00 E= 3.380765D+00 MO Center= -8.0D-01, 8.2D-02, -4.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.493269 2 N s 459 -9.234102 17 O s 455 8.007144 17 O s 430 7.420461 16 N s 14 -7.164441 1 O s 10 6.390835 1 O s 281 -4.303903 11 C s 223 -3.929155 9 C s 252 3.679686 10 C s 432 3.352445 16 N py Vector 366 Occ=0.000000D+00 E= 3.389694D+00 MO Center= -1.4D+00, -1.6D+00, -5.6D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 13.363237 3 O s 68 -10.347279 3 O s 14 -7.905887 1 O s 44 7.599841 2 N px 10 5.212257 1 O s 43 -5.199481 2 N s 484 5.168273 18 O s 488 -4.555481 18 O s 128 -3.504758 5 C py 46 3.233749 2 N pz Vector 367 Occ=0.000000D+00 E= 3.399717D+00 MO Center= -1.0D+00, 8.6D-01, -2.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 12.459706 18 O s 484 -9.396880 18 O s 430 -5.930128 16 N s 431 5.952624 16 N px 459 -5.871099 17 O s 14 -3.698506 1 O s 455 3.579627 17 O s 432 3.497710 16 N py 397 -3.230143 15 O s 281 -2.894047 11 C s Vector 368 Occ=0.000000D+00 E= 3.410252D+00 MO Center= 3.7D-01, -2.7D-01, 8.1D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.700863 3 O s 68 -5.795169 3 O s 43 -5.311690 2 N s 488 4.340051 18 O s 44 3.862456 2 N px 339 -3.730155 13 O s 314 -3.519365 12 N s 459 -3.347857 17 O s 223 3.123800 9 C s 281 3.136840 11 C s Vector 369 Occ=0.000000D+00 E= 3.417016D+00 MO Center= -2.5D-01, -4.5D-01, -7.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.842035 17 O s 14 -7.413420 1 O s 455 -7.113683 17 O s 10 5.968729 1 O s 488 -5.187520 18 O s 132 -4.851404 5 C py 432 -4.712570 16 N py 430 -4.512489 16 N s 431 -4.132259 16 N px 200 3.421758 8 C py Vector 370 Occ=0.000000D+00 E= 3.432320D+00 MO Center= 1.9D-01, -8.8D-01, -9.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.216674 1 O s 281 7.487320 11 C s 43 -6.627067 2 N s 10 -6.142231 1 O s 126 3.990037 5 C s 103 -3.739628 4 C py 44 -3.709891 2 N px 132 3.619440 5 C py 223 3.383496 9 C s 45 3.182807 2 N py Vector 371 Occ=0.000000D+00 E= 3.445127D+00 MO Center= 1.6D-01, 8.8D-01, 1.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.104310 5 C s 194 -9.098627 8 C s 397 8.198600 15 O s 459 -7.329488 17 O s 455 5.352024 17 O s 281 5.206192 11 C s 252 -5.038446 10 C s 488 4.349787 18 O s 72 3.818428 3 O s 225 -3.808157 9 C py Vector 372 Occ=0.000000D+00 E= 3.455761D+00 MO Center= 2.5D-01, -1.8D-01, 7.3D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 8.365064 10 C s 126 -6.364565 5 C s 196 -5.571719 8 C py 223 -5.317009 9 C s 225 5.103050 9 C py 194 4.749488 8 C s 397 -4.598051 15 O s 97 4.568165 4 C s 281 -4.579169 11 C s 253 -3.884476 10 C px Vector 373 Occ=0.000000D+00 E= 3.480621D+00 MO Center= -2.7D-01, -2.2D-01, -3.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.062483 16 N s 281 6.255299 11 C s 194 -6.120161 8 C s 397 5.967963 15 O s 252 -4.800844 10 C s 488 -4.631649 18 O s 165 4.472969 7 C s 484 4.006502 18 O s 225 -3.581449 9 C py 126 -3.168639 5 C s Vector 374 Occ=0.000000D+00 E= 3.488839D+00 MO Center= -2.1D-02, 2.9D-01, -2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -5.282782 9 C s 97 4.896595 4 C s 252 4.452789 10 C s 126 -4.337577 5 C s 99 3.815843 4 C py 397 -3.448408 15 O s 43 -3.189346 2 N s 224 3.103398 9 C px 430 3.049069 16 N s 283 -2.865987 11 C py Vector 375 Occ=0.000000D+00 E= 3.504257D+00 MO Center= -4.8D-01, 1.6D-01, -3.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 5.920549 15 O s 194 -5.172113 8 C s 196 4.739497 8 C py 426 -4.580220 16 N s 223 4.491092 9 C s 225 -3.906017 9 C py 43 -3.832995 2 N s 195 -3.271350 8 C px 126 3.240472 5 C s 430 -3.235369 16 N s Vector 376 Occ=0.000000D+00 E= 3.527765D+00 MO Center= -1.9D-02, 1.9D-01, -2.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.471470 2 N s 314 4.346759 12 N s 281 -3.838399 11 C s 126 3.687245 5 C s 223 3.506286 9 C s 252 -3.450930 10 C s 397 2.922244 15 O s 196 2.892953 8 C py 225 -2.692898 9 C py 224 2.430181 9 C px Vector 377 Occ=0.000000D+00 E= 3.561020D+00 MO Center= -9.5D-02, -1.7D-01, -3.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.312502 9 C s 165 8.051360 7 C s 169 7.347259 7 C s 281 7.144733 11 C s 252 -5.495838 10 C s 126 -5.464743 5 C s 97 -5.021060 4 C s 194 -4.208807 8 C s 130 -3.688301 5 C s 43 3.629192 2 N s Vector 378 Occ=0.000000D+00 E= 3.568605D+00 MO Center= -3.7D-01, -2.3D-01, -7.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.936691 5 C s 169 -9.550887 7 C s 97 -7.828878 4 C s 165 -7.316378 7 C s 252 -5.255346 10 C s 281 5.255466 11 C s 194 -4.817925 8 C s 253 4.508793 10 C px 283 4.314766 11 C py 130 4.170635 5 C s Vector 379 Occ=0.000000D+00 E= 3.589906D+00 MO Center= 4.5D-01, -2.9D-01, 8.7D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.684950 5 C s 252 -8.428552 10 C s 281 4.581830 11 C s 43 -4.257709 2 N s 283 4.250353 11 C py 99 -4.189018 4 C py 195 3.283503 8 C px 224 3.098708 9 C px 39 -2.551114 2 N s 97 -2.380266 4 C s Vector 380 Occ=0.000000D+00 E= 3.614304D+00 MO Center= -2.2D-01, -1.2D-01, -6.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.387782 5 C s 169 -6.105846 7 C s 430 -5.576964 16 N s 165 -3.603700 7 C s 127 3.390499 5 C px 133 -3.147217 5 C pz 130 2.963982 5 C s 43 -2.822957 2 N s 196 2.821292 8 C py 459 2.825740 17 O s Vector 381 Occ=0.000000D+00 E= 3.631882D+00 MO Center= 3.3D-01, -8.8D-02, 1.3D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 10.882449 10 C s 126 -9.798293 5 C s 281 -5.460337 11 C s 169 5.322256 7 C s 430 4.728850 16 N s 43 4.587867 2 N s 225 4.312178 9 C py 14 -3.463546 1 O s 196 -3.308769 8 C py 253 -3.261957 10 C px Vector 382 Occ=0.000000D+00 E= 3.643956D+00 MO Center= 9.2D-02, 3.0D-01, -1.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.316621 4 C s 194 -4.382748 8 C s 430 4.008318 16 N s 128 3.687689 5 C py 223 -3.510413 9 C s 200 -2.904095 8 C py 99 2.833162 4 C py 165 -2.369000 7 C s 459 -1.999181 17 O s 127 -1.958691 5 C px Vector 383 Occ=0.000000D+00 E= 3.657943D+00 MO Center= 2.3D-01, 1.1D-01, -5.4D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.986132 5 C s 252 -4.307135 10 C s 98 3.665467 4 C px 430 2.944388 16 N s 283 2.395179 11 C py 397 -2.335658 15 O s 223 -2.094562 9 C s 257 -2.008185 10 C px 190 1.858404 8 C s 68 -1.840429 3 O s Vector 384 Occ=0.000000D+00 E= 3.675992D+00 MO Center= -3.4D-01, -3.3D-02, -7.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.387118 9 C s 169 4.347223 7 C s 127 4.125486 5 C px 165 4.073588 7 C s 194 -3.911224 8 C s 314 -3.891968 12 N s 99 -3.789752 4 C py 39 -3.515860 2 N s 97 -3.484887 4 C s 281 3.145342 11 C s Vector 385 Occ=0.000000D+00 E= 3.698798D+00 MO Center= -6.3D-01, -2.1D-01, -8.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.105120 7 C s 98 -3.668810 4 C px 126 -2.996009 5 C s 127 2.990476 5 C px 426 -2.841575 16 N s 283 -2.549251 11 C py 99 2.230712 4 C py 525 2.144255 21 H s 147 2.071496 6 H s 128 2.026080 5 C py Vector 386 Occ=0.000000D+00 E= 3.704594D+00 MO Center= -3.6D-01, 3.7D-02, -4.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 4.171038 8 C py 225 -3.577245 9 C py 397 3.318138 15 O s 194 -2.794040 8 C s 43 2.709708 2 N s 14 -2.224244 1 O s 128 2.038140 5 C py 99 2.006035 4 C py 165 1.927223 7 C s 505 -1.926402 19 H s Vector 387 Occ=0.000000D+00 E= 3.725498D+00 MO Center= 8.9D-03, 5.3D-02, -2.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.826873 4 C s 282 3.087105 11 C px 225 2.951184 9 C py 254 2.679211 10 C py 281 -2.604158 11 C s 253 -2.543662 10 C px 223 -2.430694 9 C s 314 2.376584 12 N s 252 2.047302 10 C s 43 -2.026643 2 N s Vector 388 Occ=0.000000D+00 E= 3.737261D+00 MO Center= -2.5D-01, -2.1D-01, -3.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 6.220828 7 C s 169 6.038778 7 C s 126 3.824470 5 C s 129 3.609915 5 C pz 195 3.113260 8 C px 97 -3.079248 4 C s 281 3.076350 11 C s 147 2.923079 6 H s 130 -2.615695 5 C s 133 2.532421 5 C pz Vector 389 Occ=0.000000D+00 E= 3.752231D+00 MO Center= -4.9D-01, -1.3D-01, -9.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -7.310901 8 C s 126 7.185809 5 C s 127 4.773618 5 C px 97 -4.535732 4 C s 430 3.366125 16 N s 196 3.221627 8 C py 147 3.020127 6 H s 252 -3.017428 10 C s 488 -2.672683 18 O s 128 2.607161 5 C py Vector 390 Occ=0.000000D+00 E= 3.768971D+00 MO Center= -1.6D-01, -2.0D-01, -2.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 5.326286 4 C px 128 -4.944376 5 C py 223 4.572002 9 C s 195 -4.109536 8 C px 283 2.962001 11 C py 282 2.873290 11 C px 99 -2.846888 4 C py 224 -2.585237 9 C px 126 2.570464 5 C s 100 2.389754 4 C pz Vector 391 Occ=0.000000D+00 E= 3.791354D+00 MO Center= -4.2D-01, -2.3D-01, -9.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 2.948625 5 C px 43 2.390679 2 N s 72 -2.202062 3 O s 166 -2.184002 7 C px 223 -2.053937 9 C s 147 1.726843 6 H s 515 1.490476 20 H s 68 1.441339 3 O s 252 1.410857 10 C s 488 -1.362558 18 O s Vector 392 Occ=0.000000D+00 E= 3.797397D+00 MO Center= -3.1D-01, -1.1D-01, -5.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 4.449979 8 C px 281 4.446331 11 C s 128 3.957679 5 C py 126 3.394777 5 C s 426 3.167852 16 N s 252 -3.141514 10 C s 223 -3.085469 9 C s 484 -2.961758 18 O s 397 2.736614 15 O s 253 2.251865 10 C px Vector 393 Occ=0.000000D+00 E= 3.808671D+00 MO Center= -4.6D-01, -2.8D-01, -7.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.356818 10 C s 223 3.267345 9 C s 126 2.738440 5 C s 194 -2.588128 8 C s 68 -2.182857 3 O s 144 2.167721 5 C dyz 97 2.001838 4 C s 225 -1.913528 9 C py 397 1.773513 15 O s 253 1.756101 10 C px Vector 394 Occ=0.000000D+00 E= 3.820646D+00 MO Center= -6.3D-01, 3.7D-01, -4.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -3.900984 9 C s 169 -3.733522 7 C s 97 3.696218 4 C s 128 3.588919 5 C py 126 -3.082503 5 C s 127 -2.586768 5 C px 98 -2.508795 4 C px 253 -2.145932 10 C px 133 -2.060882 5 C pz 165 -2.049862 7 C s Vector 395 Occ=0.000000D+00 E= 3.833496D+00 MO Center= -6.0D-01, 2.1D-01, -6.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.963678 4 C s 223 3.882685 9 C s 194 -3.849838 8 C s 128 3.821572 5 C py 195 -2.845886 8 C px 224 -2.412513 9 C px 99 2.245203 4 C py 196 2.245986 8 C py 535 2.042089 22 H s 43 -1.995075 2 N s Vector 396 Occ=0.000000D+00 E= 3.843067D+00 MO Center= -6.1D-01, -3.5D-01, -6.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.504656 4 C s 281 -4.153712 11 C s 126 -4.106958 5 C s 194 -3.235257 8 C s 525 2.777244 21 H s 128 2.757006 5 C py 252 2.416505 10 C s 430 2.164871 16 N s 283 -2.096172 11 C py 397 -2.028912 15 O s Vector 397 Occ=0.000000D+00 E= 3.868739D+00 MO Center= -4.7D-02, 2.1D-02, -1.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -3.530984 11 C s 252 3.278197 10 C s 397 -3.154502 15 O s 126 2.957893 5 C s 223 -2.911320 9 C s 99 -2.432690 4 C py 535 2.358582 22 H s 430 2.316675 16 N s 459 -2.312890 17 O s 314 2.173031 12 N s Vector 398 Occ=0.000000D+00 E= 3.897956D+00 MO Center= -4.5D-01, 6.2D-01, -4.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.189609 9 C s 252 -6.574872 10 C s 194 -4.650391 8 C s 225 -4.133786 9 C py 169 3.891206 7 C s 126 3.511823 5 C s 397 2.882615 15 O s 195 -2.534496 8 C px 97 2.200633 4 C s 209 2.190324 8 C dxy Vector 399 Occ=0.000000D+00 E= 3.904742D+00 MO Center= -1.6D-01, -3.6D-01, -2.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.133294 9 C s 225 -4.101785 9 C py 97 3.817664 4 C s 194 -3.783610 8 C s 397 3.739559 15 O s 253 3.331330 10 C px 281 -3.065459 11 C s 238 -3.009968 9 C dxy 126 -2.864387 5 C s 314 -2.869967 12 N s Vector 400 Occ=0.000000D+00 E= 3.930032D+00 MO Center= -9.1D-01, -4.8D-01, -5.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.183874 5 C s 194 -9.793439 8 C s 97 -7.961552 4 C s 252 -5.505329 10 C s 223 5.370957 9 C s 165 4.546866 7 C s 196 4.129717 8 C py 99 -3.660283 4 C py 169 -3.523448 7 C s 129 3.274305 5 C pz Vector 401 Occ=0.000000D+00 E= 3.943331D+00 MO Center= -7.2D-01, 3.7D-01, -2.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.138083 9 C s 194 -4.363793 8 C s 126 3.670345 5 C s 225 -2.863037 9 C py 195 -2.545426 8 C px 252 -2.549613 10 C s 314 -2.383794 12 N s 253 2.295277 10 C px 98 2.147138 4 C px 97 -2.115142 4 C s Vector 402 Occ=0.000000D+00 E= 3.962636D+00 MO Center= -2.3D-01, 1.0D+00, 3.9D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.849162 4 C s 126 -3.943941 5 C s 169 3.629592 7 C s 426 -2.379404 16 N s 223 2.282997 9 C s 133 2.236150 5 C pz 195 -2.219280 8 C px 397 2.147673 15 O s 194 2.077743 8 C s 225 -2.084206 9 C py Vector 403 Occ=0.000000D+00 E= 3.969557D+00 MO Center= -3.1D-01, 1.1D+00, 3.2D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 5.390606 8 C s 126 -4.832732 5 C s 223 -3.430425 9 C s 252 3.101164 10 C s 281 -2.414250 11 C s 133 2.087980 5 C pz 169 2.066937 7 C s 97 2.017130 4 C s 195 -1.922868 8 C px 314 1.920279 12 N s Vector 404 Occ=0.000000D+00 E= 3.997222D+00 MO Center= -5.2D-01, -3.4D-01, -5.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.942202 4 C s 194 8.447766 8 C s 126 -8.346777 5 C s 223 -7.762977 9 C s 252 6.608377 10 C s 281 -5.531720 11 C s 169 5.185375 7 C s 225 3.480904 9 C py 195 3.357005 8 C px 196 -3.091297 8 C py Vector 405 Occ=0.000000D+00 E= 4.025702D+00 MO Center= -1.2D+00, -1.1D-02, -2.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.022709 11 C s 132 3.787361 5 C py 128 3.136981 5 C py 126 3.025711 5 C s 195 2.643670 8 C px 194 -2.622271 8 C s 97 -2.509595 4 C s 98 -2.385168 4 C px 430 -2.333265 16 N s 252 -2.108254 10 C s Vector 406 Occ=0.000000D+00 E= 4.030375D+00 MO Center= -5.8D-01, 2.0D-01, -6.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 5.590151 8 C s 223 -4.921176 9 C s 238 2.967863 9 C dxy 225 2.857102 9 C py 165 -2.565280 7 C s 397 -2.511572 15 O s 147 1.864590 6 H s 269 1.870738 10 C dyy 122 -1.812458 5 C s 267 -1.770158 10 C dxy Vector 407 Occ=0.000000D+00 E= 4.037274D+00 MO Center= 8.9D-02, -2.8D-01, -2.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -11.314227 8 C s 126 10.495938 5 C s 223 9.948880 9 C s 252 -8.095701 10 C s 97 -7.182560 4 C s 112 -4.372880 4 C dxy 281 4.271831 11 C s 269 3.914989 10 C dyy 296 -3.748209 11 C dxy 122 -3.159194 5 C s Vector 408 Occ=0.000000D+00 E= 4.059605D+00 MO Center= -1.7D-01, 1.8D-01, -3.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.321591 8 C s 252 4.302667 10 C s 223 -4.044527 9 C s 225 3.951830 9 C py 281 -3.684673 11 C s 97 3.469109 4 C s 126 -3.259714 5 C s 209 -2.603711 8 C dxy 253 -2.590108 10 C px 212 -2.305662 8 C dyz Vector 409 Occ=0.000000D+00 E= 4.100202D+00 MO Center= 2.0D-01, -1.5D-01, -2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.740717 11 C s 238 3.278017 9 C dxy 252 -3.016531 10 C s 254 2.472979 10 C py 397 -1.900414 15 O s 283 1.886384 11 C py 194 -1.778447 8 C s 277 -1.677206 11 C s 241 1.664163 9 C dyz 267 -1.590437 10 C dxy Vector 410 Occ=0.000000D+00 E= 4.117486D+00 MO Center= 1.0D+00, -1.6D+00, 2.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.306298 5 C s 281 -1.869300 11 C s 127 1.568571 5 C px 165 1.447905 7 C s 97 -1.413824 4 C s 238 -1.386091 9 C dxy 99 -1.315751 4 C py 254 -1.311545 10 C py 43 1.260400 2 N s 314 1.178566 12 N s Vector 411 Occ=0.000000D+00 E= 4.154247D+00 MO Center= -1.8D-01, -6.9D-02, -4.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.199002 11 C s 296 3.149966 11 C dxy 98 -3.062480 4 C px 223 -2.867674 9 C s 535 2.854251 22 H s 254 2.658908 10 C py 238 -2.554832 9 C dxy 127 2.484602 5 C px 269 -2.435881 10 C dyy 209 -2.416438 8 C dxy Vector 412 Occ=0.000000D+00 E= 4.186003D+00 MO Center= -1.2D+00, -1.7D-01, -1.6D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.648850 4 C s 223 3.441110 9 C s 195 -2.919534 8 C px 194 -2.904676 8 C s 281 -2.747594 11 C s 128 -2.437656 5 C py 224 -2.027914 9 C px 126 -1.971819 5 C s 144 -1.663602 5 C dyz 252 1.465979 10 C s Vector 413 Occ=0.000000D+00 E= 4.200099D+00 MO Center= 8.7D-01, -5.0D-02, 2.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.862316 11 C s 194 -3.204690 8 C s 93 -3.030183 4 C s 267 3.007072 10 C dxy 401 2.830407 15 O s 224 -2.603087 9 C px 296 2.607484 11 C dxy 546 -2.181727 23 H s 111 -2.165607 4 C dxx 295 2.004352 11 C dxx Vector 414 Occ=0.000000D+00 E= 4.219010D+00 MO Center= -5.4D-02, -1.7D-01, -2.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -8.024993 9 C s 126 7.980544 5 C s 195 4.540433 8 C px 281 -4.387981 11 C s 224 3.937319 9 C px 98 3.638247 4 C px 194 3.429612 8 C s 112 -3.086259 4 C dxy 122 -2.483890 5 C s 252 2.158375 10 C s Vector 415 Occ=0.000000D+00 E= 4.260575D+00 MO Center= 1.2D-02, -1.4D-01, -4.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.136241 11 C s 252 -8.246099 10 C s 277 -5.167562 11 C s 223 4.525505 9 C s 126 -3.584817 5 C s 269 3.540144 10 C dyy 97 -3.269373 4 C s 194 3.269005 8 C s 295 -3.243756 11 C dxx 248 3.102205 10 C s Vector 416 Occ=0.000000D+00 E= 4.269457D+00 MO Center= -5.1D-01, -4.6D-02, -1.4D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.998970 5 C s 535 3.910261 22 H s 296 3.319255 11 C dxy 223 -3.162948 9 C s 298 -3.081768 11 C dyy 122 -2.346774 5 C s 277 -2.253579 11 C s 147 2.081101 6 H s 140 -1.975534 5 C dxx 131 1.842883 5 C px Vector 417 Occ=0.000000D+00 E= 4.273470D+00 MO Center= -4.5D-01, 4.4D-02, -1.4D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 208 2.364253 8 C dxx 196 -2.039207 8 C py 426 1.980342 16 N s 224 1.773748 9 C px 190 1.737864 8 C s 277 -1.744212 11 C s 237 -1.721968 9 C dxx 126 -1.654389 5 C s 254 -1.554492 10 C py 269 1.548675 10 C dyy Vector 418 Occ=0.000000D+00 E= 4.293261D+00 MO Center= -1.5D+00, 3.4D-02, -2.2D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.161788 7 C s 430 2.818474 16 N s 194 -2.446067 8 C s 43 2.426129 2 N s 126 1.927520 5 C s 130 -1.898729 5 C s 166 1.786851 7 C px 165 1.757935 7 C s 131 -1.634934 5 C px 252 -1.561038 10 C s Vector 419 Occ=0.000000D+00 E= 4.315251D+00 MO Center= -2.8D-01, -1.2D-01, -6.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 3.698914 22 H s 209 3.643618 8 C dxy 254 3.361024 10 C py 296 3.372006 11 C dxy 128 -2.755525 5 C py 298 -2.518317 11 C dyy 97 2.416940 4 C s 196 -2.164236 8 C py 266 1.991745 10 C dxx 282 1.996036 11 C px Vector 420 Occ=0.000000D+00 E= 4.325785D+00 MO Center= -1.5D-01, -3.3D-02, -6.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.565112 10 C s 194 -3.651726 8 C s 126 -3.173635 5 C s 535 2.456359 22 H s 127 -2.230442 5 C px 296 2.108132 11 C dxy 223 2.073195 9 C s 99 2.047406 4 C py 282 -1.934059 11 C px 248 -1.803743 10 C s Vector 421 Occ=0.000000D+00 E= 4.348613D+00 MO Center= -2.0D-01, 6.7D-02, -2.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.091680 4 C s 223 4.238777 9 C s 281 -4.178928 11 C s 252 -3.030668 10 C s 194 -2.749134 8 C s 401 -2.194486 15 O s 254 -2.091096 10 C py 430 2.035257 16 N s 546 2.028104 23 H s 224 1.967238 9 C px Vector 422 Occ=0.000000D+00 E= 4.371502D+00 MO Center= -8.5D-01, -4.6D-01, -6.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 11.350749 10 C s 194 9.484673 8 C s 223 -9.023941 9 C s 281 -8.866985 11 C s 126 -8.310250 5 C s 97 7.139560 4 C s 283 -4.361729 11 C py 99 4.258260 4 C py 127 -3.915488 5 C px 196 -3.843440 8 C py Vector 423 Occ=0.000000D+00 E= 4.405383D+00 MO Center= 5.8D-01, 8.1D-01, 2.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.691338 10 C s 281 -4.697978 11 C s 97 4.554893 4 C s 225 3.621858 9 C py 223 -3.185214 9 C s 282 3.190294 11 C px 546 -2.766516 23 H s 254 2.617462 10 C py 98 2.530977 4 C px 253 -2.480341 10 C px Vector 424 Occ=0.000000D+00 E= 4.418056D+00 MO Center= -4.0D-01, 1.1D-01, -1.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 5.592576 8 C s 126 -4.293563 5 C s 128 -3.009544 5 C py 223 -2.063296 9 C s 122 2.006275 5 C s 459 -1.984890 17 O s 169 -1.968549 7 C s 97 1.813982 4 C s 98 1.815277 4 C px 196 -1.773770 8 C py Vector 425 Occ=0.000000D+00 E= 4.456559D+00 MO Center= -7.3D-01, 1.4D-01, -1.2D+00, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.782199 5 C s 97 -4.194600 4 C s 128 -3.237314 5 C py 165 2.704134 7 C s 546 -2.549963 23 H s 99 -2.463947 4 C py 122 -2.146551 5 C s 143 -1.999734 5 C dyy 169 1.903143 7 C s 296 -1.911764 11 C dxy Vector 426 Occ=0.000000D+00 E= 4.468832D+00 MO Center= -3.6D-01, 4.0D-01, -2.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.333323 4 C s 281 -4.142286 11 C s 126 -3.465039 5 C s 128 2.947309 5 C py 99 2.902315 4 C py 252 2.475479 10 C s 129 -2.377857 5 C pz 459 2.373644 17 O s 127 -2.351941 5 C px 223 -2.230548 9 C s Vector 427 Occ=0.000000D+00 E= 4.494143D+00 MO Center= 4.0D-01, 2.7D-01, 2.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -6.093705 8 C s 128 5.544154 5 C py 196 3.725223 8 C py 97 3.542229 4 C s 225 -3.363030 9 C py 98 -2.830511 4 C px 99 2.743391 4 C py 296 2.396906 11 C dxy 223 2.229597 9 C s 238 2.128369 9 C dxy Vector 428 Occ=0.000000D+00 E= 4.515809D+00 MO Center= 6.6D-01, 8.9D-01, 4.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.661785 8 C s 223 -5.491776 9 C s 252 5.099918 10 C s 126 -3.843400 5 C s 281 -3.619068 11 C s 128 -3.493823 5 C py 224 3.431085 9 C px 196 -3.227494 8 C py 397 -3.015064 15 O s 283 -2.597845 11 C py Vector 429 Occ=0.000000D+00 E= 4.552186D+00 MO Center= -1.1D+00, 6.1D-01, -1.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.405253 5 C s 97 -5.246353 4 C s 196 5.002926 8 C py 252 -4.706691 10 C s 224 4.377421 9 C px 195 4.031695 8 C px 194 -3.743366 8 C s 122 -3.390426 5 C s 225 -3.371968 9 C py 296 -3.387500 11 C dxy Vector 430 Occ=0.000000D+00 E= 4.605453D+00 MO Center= -5.7D-01, 4.2D-01, -1.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 5.323189 5 C py 224 5.344272 9 C px 223 -4.905906 9 C s 98 -4.504395 4 C px 254 -4.402999 10 C py 194 4.263768 8 C s 195 4.268291 8 C px 238 -4.248988 9 C dxy 126 -3.951428 5 C s 97 3.062576 4 C s Vector 431 Occ=0.000000D+00 E= 4.626121D+00 MO Center= -3.4D-01, -1.5D+00, -4.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 4.693277 11 C px 97 4.568124 4 C s 98 4.113728 4 C px 254 4.067611 10 C py 112 3.065582 4 C dxy 223 -3.012206 9 C s 296 2.973996 11 C dxy 128 -2.905634 5 C py 281 -2.530618 11 C s 224 -2.259171 9 C px Vector 432 Occ=0.000000D+00 E= 4.656443D+00 MO Center= -3.8D-01, -2.6D-01, -1.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.507622 4 C dxy 209 -3.377501 8 C dxy 238 -3.367746 9 C dxy 269 -3.177726 10 C dyy 248 -2.860842 10 C s 194 -2.541428 8 C s 122 2.335238 5 C s 296 2.292941 11 C dxy 252 1.900869 10 C s 126 -1.831034 5 C s Vector 433 Occ=0.000000D+00 E= 4.717029D+00 MO Center= -2.4D-01, 5.8D-02, -6.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.135524 5 C s 281 4.958888 11 C s 194 -4.764248 8 C s 252 -3.923263 10 C s 397 3.514570 15 O s 224 -2.769230 9 C px 99 -2.722035 4 C py 296 -2.648298 11 C dxy 254 2.322538 10 C py 225 -2.306246 9 C py Vector 434 Occ=0.000000D+00 E= 4.763786D+00 MO Center= -7.6D-01, 7.6D-02, -9.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.274983 5 C s 296 -4.447500 11 C dxy 194 -4.015482 8 C s 281 3.716999 11 C s 269 3.090040 10 C dyy 209 3.054989 8 C dxy 238 3.051210 9 C dxy 97 -2.797895 4 C s 252 -2.801333 10 C s 112 -2.718987 4 C dxy Vector 435 Occ=0.000000D+00 E= 4.848125D+00 MO Center= -1.9D-01, 7.0D-01, 1.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.141614 5 C s 535 3.588675 22 H s 281 -3.180389 11 C s 426 -2.858360 16 N s 298 -2.632713 11 C dyy 122 -2.242906 5 C s 430 2.233049 16 N s 296 2.184785 11 C dxy 266 2.123828 10 C dxx 224 2.045508 9 C px Vector 436 Occ=0.000000D+00 E= 4.870741D+00 MO Center= -7.2D-01, -1.2D+00, -2.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 2.875953 22 H s 39 -2.546301 2 N s 114 2.390547 4 C dyy 298 -2.276659 11 C dyy 277 -1.906182 11 C s 296 1.888300 11 C dxy 43 1.723465 2 N s 93 1.629933 4 C s 254 -1.597603 10 C py 41 -1.552378 2 N py Vector 437 Occ=0.000000D+00 E= 4.895883D+00 MO Center= 1.7D+00, -2.0D-01, 6.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 3.602893 12 N s 39 -2.192429 2 N s 126 2.127184 5 C s 266 -2.027807 10 C dxx 426 -1.917248 16 N s 328 -1.645115 12 N dyz 268 -1.626254 10 C dxz 296 -1.337815 11 C dxy 196 1.291252 8 C py 322 1.294533 12 N dyz Vector 438 Occ=0.000000D+00 E= 4.987105D+00 MO Center= -1.0D+00, 6.8D-01, -9.6D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.152385 5 C s 252 -3.199113 10 C s 97 -2.653811 4 C s 225 -2.152508 9 C py 194 -1.977261 8 C s 223 1.878837 9 C s 196 1.795588 8 C py 253 1.787238 10 C px 169 -1.725474 7 C s 281 1.362405 11 C s Vector 439 Occ=0.000000D+00 E= 4.994532D+00 MO Center= -1.1D+00, -1.2D+00, -3.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 1.874852 16 N s 49 -1.104808 2 N dxz 195 1.073627 8 C px 194 -1.027068 8 C s 55 0.977022 2 N dxz 39 -0.960688 2 N s 144 0.920486 5 C dyz 115 0.910779 4 C dyz 128 0.898939 5 C py 97 0.812415 4 C s Vector 440 Occ=0.000000D+00 E= 5.007181D+00 MO Center= 2.0D+00, -1.1D-01, 7.8D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.246800 11 C s 223 4.194997 9 C s 310 -3.987315 12 N s 253 3.580641 10 C px 97 -3.500710 4 C s 252 -3.341728 10 C s 98 -2.932713 4 C px 282 -2.814665 11 C px 194 -2.299596 8 C s 257 1.617461 10 C px Vector 441 Occ=0.000000D+00 E= 5.021468D+00 MO Center= -1.0D+00, -2.1D+00, -5.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.096932 11 C s 223 1.909358 9 C s 252 -1.850458 10 C s 51 -1.721881 2 N dyz 57 1.580770 2 N dyz 98 -1.034569 4 C px 253 1.016847 10 C px 169 -1.000189 7 C s 100 -0.944158 4 C pz 113 0.916395 4 C dxz Vector 442 Occ=0.000000D+00 E= 5.036849D+00 MO Center= -1.3D+00, 1.6D+00, -6.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 438 1.545364 16 N dyz 444 -1.417771 16 N dyz 126 -1.361316 5 C s 281 1.027077 11 C s 39 0.996441 2 N s 132 -0.828688 5 C py 210 0.703088 8 C dxz 197 -0.686442 8 C pz 505 0.667892 19 H s 128 0.659564 5 C py Vector 443 Occ=0.000000D+00 E= 5.076175D+00 MO Center= 2.5D+00, -4.8D-02, 9.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.471839 11 C s 254 5.212778 10 C py 223 -3.450457 9 C s 224 -3.028895 9 C px 283 2.540198 11 C py 99 -1.796996 4 C py 97 -1.400308 4 C s 282 1.377629 11 C px 225 1.348250 9 C py 319 -1.213121 12 N dxy Vector 444 Occ=0.000000D+00 E= 5.109210D+00 MO Center= 9.5D-01, -7.0D-02, 4.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 3.807439 11 C dxy 223 -3.068445 9 C s 126 -2.916153 5 C s 535 2.828169 22 H s 39 2.785873 2 N s 252 2.625685 10 C s 281 -2.523839 11 C s 426 2.489705 16 N s 238 -2.451357 9 C dxy 112 2.392937 4 C dxy Vector 445 Occ=0.000000D+00 E= 5.115665D+00 MO Center= 2.8D+00, 1.7D-02, 1.1D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.563728 9 C s 343 2.263113 13 O s 372 -2.154677 14 O s 317 1.693904 12 N pz 316 -1.642408 12 N py 194 -1.469694 8 C s 195 -1.374526 8 C px 104 1.276653 4 C pz 281 -1.236076 11 C s 326 -1.196694 12 N dxz Vector 446 Occ=0.000000D+00 E= 5.139136D+00 MO Center= -3.3D-01, 2.4D+00, 4.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 1.467908 8 C py 430 -1.346189 16 N s 454 1.230534 17 O pz 133 1.075040 5 C pz 459 1.006053 17 O s 450 -0.993609 17 O pz 223 0.935603 9 C s 43 0.847977 2 N s 458 -0.788134 17 O pz 195 -0.768346 8 C px Vector 447 Occ=0.000000D+00 E= 5.146589D+00 MO Center= 7.0D-01, -1.6D+00, 1.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 1.433898 8 C px 133 1.129852 5 C pz 14 1.108016 1 O s 169 1.085831 7 C s 223 -1.067021 9 C s 316 -0.996421 12 N py 228 -0.939091 9 C px 9 0.924129 1 O pz 72 -0.878094 3 O s 126 0.849819 5 C s Vector 448 Occ=0.000000D+00 E= 5.154738D+00 MO Center= -3.6D-01, -1.7D+00, -2.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 -1.766803 2 N px 14 1.659237 1 O s 126 1.639252 5 C s 72 -1.603736 3 O s 257 1.509308 10 C px 287 -1.163809 11 C py 9 -1.022657 1 O pz 316 -0.994586 12 N py 372 -0.990764 14 O s 286 -0.968424 11 C px Vector 449 Occ=0.000000D+00 E= 5.163165D+00 MO Center= -2.0D-01, 9.7D-02, 9.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.378277 5 C py 72 1.324534 3 O s 169 1.233691 7 C s 44 1.227461 2 N px 14 -1.097471 1 O s 195 1.084543 8 C px 259 -1.056333 10 C pz 98 -1.020999 4 C px 254 -0.967717 10 C py 488 -0.942097 18 O s Vector 450 Occ=0.000000D+00 E= 5.171691D+00 MO Center= 7.2D-01, -1.0D+00, 4.5D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.943564 5 C s 257 2.168203 10 C px 430 -1.842391 16 N s 112 -1.580007 4 C dxy 296 -1.562857 11 C dxy 459 1.489908 17 O s 104 1.478705 4 C pz 287 -1.454125 11 C py 102 1.379017 4 C px 286 -1.235920 11 C px Vector 451 Occ=0.000000D+00 E= 5.176065D+00 MO Center= -2.6D-01, 3.9D-01, -1.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.182000 11 C s 112 -1.715818 4 C dxy 165 -1.717328 7 C s 169 -1.678059 7 C s 259 1.402727 10 C pz 98 -1.308307 4 C px 230 -1.306311 9 C pz 39 -1.187260 2 N s 128 1.147991 5 C py 133 -1.058169 5 C pz Vector 452 Occ=0.000000D+00 E= 5.184521D+00 MO Center= -2.3D-01, -5.7D-01, 8.3D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.697787 11 C s 314 2.576729 12 N s 257 -2.179880 10 C px 253 2.108668 10 C px 97 -1.882097 4 C s 194 -1.764231 8 C s 223 1.529192 9 C s 310 -1.381868 12 N s 98 -1.370647 4 C px 282 -1.345078 11 C px Vector 453 Occ=0.000000D+00 E= 5.188648D+00 MO Center= 1.8D+00, 8.6D-01, 5.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 4.736256 12 N s 257 -3.439118 10 C px 259 -2.042738 10 C pz 372 -1.777265 14 O s 230 1.690544 9 C pz 228 1.378997 9 C px 286 1.351571 11 C px 201 -1.160611 8 C pz 98 -1.111967 4 C px 343 -1.032342 13 O s Vector 454 Occ=0.000000D+00 E= 5.206175D+00 MO Center= -9.4D-01, 3.8D-01, -6.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.212324 7 C s 430 3.057228 16 N s 130 -1.904167 5 C s 426 -1.881978 16 N s 199 1.378223 8 C px 165 -1.155089 7 C s 296 1.148195 11 C dxy 142 -1.127280 5 C dxz 195 -1.130432 8 C px 99 1.091589 4 C py Vector 455 Occ=0.000000D+00 E= 5.216377D+00 MO Center= -1.3D+00, -1.1D+00, -9.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.527653 2 N s 72 -4.303645 3 O s 44 -3.530926 2 N px 257 3.474142 10 C px 102 3.405161 4 C px 126 -3.033117 5 C s 286 -2.740898 11 C px 199 2.040092 8 C px 194 1.819534 8 C s 169 1.807928 7 C s Vector 456 Occ=0.000000D+00 E= 5.224262D+00 MO Center= -1.6D+00, 1.2D-01, -1.0D+00, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 3.741399 16 N s 488 -3.270153 18 O s 431 -2.545453 16 N px 43 -2.255197 2 N s 199 2.142789 8 C px 132 -1.986798 5 C py 228 -1.687508 9 C px 296 -1.644527 11 C dxy 257 1.542615 10 C px 535 -1.498935 22 H s Vector 457 Occ=0.000000D+00 E= 5.230670D+00 MO Center= -5.6D-01, -2.2D+00, -5.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.308830 1 O s 430 -3.049661 16 N s 45 2.871946 2 N py 43 -2.482439 2 N s 44 -2.483280 2 N px 39 2.193224 2 N s 132 2.195796 5 C py 72 -2.068530 3 O s 169 -2.009003 7 C s 126 -1.772664 5 C s Vector 458 Occ=0.000000D+00 E= 5.244780D+00 MO Center= 1.1D-01, -2.0D-01, 5.2D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -3.202852 16 N s 223 2.975838 9 C s 250 2.799596 10 C py 267 -2.644855 10 C dxy 128 -2.548251 5 C py 238 2.502205 9 C dxy 39 2.478393 2 N s 97 -2.388838 4 C s 126 2.317191 5 C s 112 2.280690 4 C dxy Vector 459 Occ=0.000000D+00 E= 5.254160D+00 MO Center= -9.5D-01, 2.6D+00, 2.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 4.957256 17 O s 430 -3.520210 16 N s 432 -3.419554 16 N py 314 3.017075 12 N s 200 2.553064 8 C py 195 2.343452 8 C px 224 2.067980 9 C px 431 -2.043019 16 N px 132 -2.026281 5 C py 194 1.808016 8 C s Vector 460 Occ=0.000000D+00 E= 5.286887D+00 MO Center= 1.9D+00, -2.2D-01, 7.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -6.585322 12 N s 310 6.214134 12 N s 223 -4.518924 9 C s 253 -4.032058 10 C px 281 -3.443252 11 C s 252 2.967925 10 C s 126 -2.785549 5 C s 194 2.794960 8 C s 372 2.713806 14 O s 257 2.632585 10 C px Vector 461 Occ=0.000000D+00 E= 5.294618D+00 MO Center= -1.8D+00, 5.5D-01, -9.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 4.624345 16 N s 43 -3.879574 2 N s 488 -3.756603 18 O s 72 2.646518 3 O s 431 -2.547198 16 N px 132 -2.016326 5 C py 199 1.577638 8 C px 44 1.537833 2 N px 441 1.258875 16 N dxy 211 1.070708 8 C dyy Vector 462 Occ=0.000000D+00 E= 5.321016D+00 MO Center= -1.0D+00, -8.0D-01, -6.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.588652 5 C s 43 4.123952 2 N s 72 -2.785449 3 O s 39 -2.342983 2 N s 314 2.162981 12 N s 122 -2.125978 5 C s 130 -1.890347 5 C s 140 -1.889129 5 C dxx 310 -1.863144 12 N s 114 1.765743 4 C dyy Vector 463 Occ=0.000000D+00 E= 5.404647D+00 MO Center= 2.4D+00, -4.3D-02, 8.5D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.844265 9 C s 325 -2.430150 12 N dxy 267 -2.230929 10 C dxy 281 -1.982909 11 C s 39 -1.972489 2 N s 426 -1.775402 16 N s 254 -1.588555 10 C py 169 1.427626 7 C s 326 1.370719 12 N dxz 368 -1.329398 14 O s Vector 464 Occ=0.000000D+00 E= 5.471746D+00 MO Center= -3.1D-01, 3.9D-01, 1.6D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 8.198103 16 N s 126 -5.932177 5 C s 39 4.647309 2 N s 430 -3.195023 16 N s 196 -3.005802 8 C py 314 2.405012 12 N s 122 2.323920 5 C s 190 -2.280042 8 C s 277 2.059134 11 C s 422 -2.025637 16 N s Vector 465 Occ=0.000000D+00 E= 5.495186D+00 MO Center= -7.8D-01, -7.5D-01, -2.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.914664 2 N s 426 -7.197077 16 N s 223 4.862929 9 C s 225 -3.381510 9 C py 99 3.339654 4 C py 281 -3.043487 11 C s 196 3.014837 8 C py 254 -2.448518 10 C py 430 2.454925 16 N s 43 -2.411580 2 N s Vector 466 Occ=0.000000D+00 E= 5.620221D+00 MO Center= -1.0D+00, 1.8D-01, -1.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 2.859247 8 C dxy 169 2.671069 7 C s 54 2.337130 2 N dxy 196 -2.161354 8 C py 310 -1.998946 12 N s 441 -1.829610 16 N dxy 43 1.782602 2 N s 428 -1.788806 16 N py 99 1.698324 4 C py 238 1.535140 9 C dxy Vector 467 Occ=0.000000D+00 E= 5.636688D+00 MO Center= 1.5D+00, 2.7D-01, 6.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.307995 12 N s 311 -2.263949 12 N px 248 -2.170356 10 C s 223 -2.060778 9 C s 269 -2.006505 10 C dyy 253 -1.898577 10 C px 39 -1.782874 2 N s 43 1.740296 2 N s 296 1.741159 11 C dxy 219 1.688536 9 C s Vector 468 Occ=0.000000D+00 E= 5.655586D+00 MO Center= -1.1D+00, 5.4D-01, -1.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 2.902187 16 N dxy 223 2.592811 9 C s 195 -2.444967 8 C px 196 2.204589 8 C py 54 2.190698 2 N dxy 430 -1.854551 16 N s 428 1.764691 16 N py 194 -1.565918 8 C s 310 -1.571992 12 N s 427 -1.512858 16 N px Vector 469 Occ=0.000000D+00 E= 5.670260D+00 MO Center= -4.0D-01, -1.2D+00, -5.8D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 -3.122936 4 C dxy 97 2.934347 4 C s 126 -2.726056 5 C s 281 -2.668917 11 C s 209 -2.269131 8 C dxy 99 2.177782 4 C py 41 1.966065 2 N py 310 1.893153 12 N s 56 1.836457 2 N dyy 238 -1.561966 9 C dxy Vector 470 Occ=0.000000D+00 E= 5.784678D+00 MO Center= -1.2D+00, -5.9D-01, -3.2D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.690369 5 C s 194 -3.668691 8 C s 112 -3.587867 4 C dxy 122 -3.356191 5 C s 296 -2.704035 11 C dxy 252 -2.425861 10 C s 238 2.178087 9 C dxy 196 2.024971 8 C py 211 2.020968 8 C dyy 54 -2.006155 2 N dxy Vector 471 Occ=0.000000D+00 E= 6.029163D+00 MO Center= 9.2D-01, 2.1D+00, 7.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.604876 10 C s 225 4.344357 9 C py 196 -4.049978 8 C py 126 -3.483797 5 C s 194 3.477408 8 C s 281 -3.439913 11 C s 223 -2.922897 9 C s 401 -2.450551 15 O s 253 -2.323773 10 C px 426 2.264839 16 N s Vector 472 Occ=0.000000D+00 E= 6.270649D+00 MO Center= 2.5D-01, 2.1D+00, 5.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.925397 8 C s 238 -2.574619 9 C dxy 224 2.424416 9 C px 252 2.287165 10 C s 223 -2.151403 9 C s 195 1.753775 8 C px 395 -1.698344 15 O py 426 1.583276 16 N s 254 -1.546809 10 C py 221 -1.392594 9 C py Vector 473 Occ=0.000000D+00 E= 6.308356D+00 MO Center= 2.9D+00, -7.3D-02, 1.2D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 2.635923 12 N s 306 -1.949433 12 N s 252 -1.780834 10 C s 281 1.782310 11 C s 223 1.558420 9 C s 329 -1.385708 12 N dzz 314 -1.358276 12 N s 194 -1.330929 8 C s 97 -1.312323 4 C s 327 -1.279547 12 N dyy Vector 474 Occ=0.000000D+00 E= 6.345933D+00 MO Center= -8.5D-01, 1.8D+00, 1.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 2.897403 8 C dxy 238 2.313965 9 C dxy 252 -2.174891 10 C s 430 -2.029227 16 N s 223 1.731623 9 C s 441 -1.618511 16 N dxy 426 1.607518 16 N s 281 1.536151 11 C s 210 1.519178 8 C dxz 424 -1.375352 16 N py Vector 475 Occ=0.000000D+00 E= 6.395769D+00 MO Center= -1.0D+00, -2.2D+00, -4.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 -2.123536 4 C dxy 39 1.995625 2 N s 111 1.878034 4 C dxx 143 -1.822353 5 C dyy 238 1.816800 9 C dxy 209 1.614757 8 C dxy 43 -1.602495 2 N s 53 -1.605623 2 N dxx 277 -1.589238 11 C s 54 1.489825 2 N dxy Vector 476 Occ=0.000000D+00 E= 6.492982D+00 MO Center= -1.9D+00, 2.1D+00, -1.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.858362 16 N px 481 1.670930 18 O px 488 1.330407 18 O s 498 1.314489 18 O dxx 440 -1.289960 16 N dxx 459 -1.246699 17 O s 196 -1.046743 8 C py 427 1.024219 16 N px 223 0.995505 9 C s 424 0.968777 16 N py Vector 477 Occ=0.000000D+00 E= 6.515746D+00 MO Center= 2.7D+00, -2.7D-01, 1.0D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 1.755909 12 N pz 308 -1.457446 12 N py 313 1.355992 12 N pz 325 -1.331831 12 N dxy 372 -1.278839 14 O s 339 1.255878 13 O s 343 1.260361 13 O s 368 -1.204733 14 O s 126 -1.195627 5 C s 386 1.180076 14 O dyz Vector 478 Occ=0.000000D+00 E= 6.519483D+00 MO Center= -8.6D-01, -2.6D+00, -3.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.825238 2 N px 98 -1.493950 4 C px 14 -1.311545 1 O s 40 1.276726 2 N px 72 1.261535 3 O s 65 1.238049 3 O px 126 -1.225015 5 C s 8 -1.218703 1 O py 54 -1.219320 2 N dxy 37 -1.128052 2 N py Vector 479 Occ=0.000000D+00 E= 6.866276D+00 MO Center= 1.1D-01, 2.4D+00, 6.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.243895 17 O dxz 471 -0.621056 17 O dxz 467 -0.577198 17 O dyz 97 0.553574 4 C s 407 0.526170 15 O dxz 223 -0.463381 9 C s 282 0.444768 11 C px 195 0.421712 8 C px 409 -0.404921 15 O dyz 397 -0.388907 15 O s Vector 480 Occ=0.000000D+00 E= 6.866960D+00 MO Center= -6.1D-01, -3.4D+00, -2.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.206479 1 O dxz 22 0.815387 1 O dyz 26 -0.589209 1 O dxz 80 -0.545346 3 O dyz 18 -0.519877 1 O dxx 23 0.486364 1 O dzz 28 -0.409074 1 O dyz 169 -0.402076 7 C s 223 0.371277 9 C s 252 -0.324874 10 C s Vector 481 Occ=0.000000D+00 E= 6.870325D+00 MO Center= 2.3D+00, 2.7D-01, 1.2D+00, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.161496 8 C s 224 1.110918 9 C px 126 1.067003 5 C s 97 1.029752 4 C s 282 1.029250 11 C px 98 1.002964 4 C px 281 -0.980912 11 C s 195 0.809981 8 C px 252 -0.786537 10 C s 378 0.775948 14 O dxz Vector 482 Occ=0.000000D+00 E= 6.889528D+00 MO Center= 3.1D+00, 7.9D-02, 1.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.591034 9 C s 281 -1.098303 11 C s 348 0.978261 13 O dxy 97 0.964197 4 C s 377 0.822989 14 O dxy 194 -0.811648 8 C s 546 -0.729186 23 H s 225 -0.675741 9 C py 267 0.663403 10 C dxy 314 0.657479 12 N s Vector 483 Occ=0.000000D+00 E= 6.900317D+00 MO Center= -2.0D+00, -4.7D-01, -5.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.170888 3 O dyz 128 1.063721 5 C py 195 0.935501 8 C px 496 0.935839 18 O dyz 224 0.627314 9 C px 98 -0.615185 4 C px 86 -0.601845 3 O dyz 223 -0.532680 9 C s 22 0.481908 1 O dyz 502 -0.483156 18 O dyz Vector 484 Occ=0.000000D+00 E= 6.906786D+00 MO Center= -2.2D+00, -2.3D-01, -5.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.348489 7 C s 80 1.175145 3 O dyz 223 1.132088 9 C s 496 -1.059819 18 O dyz 131 1.032353 5 C px 195 -0.861783 8 C px 148 0.813902 6 H s 165 -0.705984 7 C s 130 -0.695914 5 C s 281 0.670135 11 C s Vector 485 Occ=0.000000D+00 E= 6.914246D+00 MO Center= 3.1D+00, -6.8D-02, 1.1D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.568360 11 C s 254 2.003803 10 C py 223 -1.578253 9 C s 283 0.959672 11 C py 349 0.835081 13 O dxz 312 -0.826179 12 N py 351 -0.806425 13 O dyz 313 0.728336 12 N pz 377 -0.703311 14 O dxy 368 -0.626894 14 O s Vector 486 Occ=0.000000D+00 E= 6.938865D+00 MO Center= 3.1D+00, -2.2D-01, 1.3D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.931317 12 N s 253 -2.283114 10 C px 310 2.036639 12 N s 126 -1.413079 5 C s 223 -1.173853 9 C s 372 -1.083606 14 O s 311 -0.977702 12 N px 252 -0.942964 10 C s 225 0.920899 9 C py 255 -0.912494 10 C pz Vector 487 Occ=0.000000D+00 E= 6.979367D+00 MO Center= -4.5D-01, -3.3D+00, -2.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.186227 11 C s 43 2.829776 2 N s 252 -2.452394 10 C s 194 -1.973603 8 C s 97 -1.663125 4 C s 169 1.473463 7 C s 253 1.467527 10 C px 126 -1.394553 5 C s 223 1.308196 9 C s 254 1.290275 10 C py Vector 488 Occ=0.000000D+00 E= 7.024360D+00 MO Center= -1.5D+00, 2.3D+00, 5.1D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.884816 5 C py 430 -1.583831 16 N s 99 1.382390 4 C py 165 -1.220367 7 C s 97 1.213353 4 C s 223 0.939593 9 C s 98 -0.929510 4 C px 494 0.895392 18 O dxz 254 -0.854557 10 C py 225 -0.810851 9 C py Vector 489 Occ=0.000000D+00 E= 7.036491D+00 MO Center= -1.6D+00, 1.2D+00, -1.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 3.303157 5 C py 196 1.811080 8 C py 99 1.791370 4 C py 225 -1.510885 9 C py 194 -1.470385 8 C s 430 -1.348962 16 N s 254 -1.182790 10 C py 223 1.151908 9 C s 97 1.135906 4 C s 98 -1.009871 4 C px Vector 490 Occ=0.000000D+00 E= 7.041523D+00 MO Center= -1.5D+00, -1.5D+00, -5.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 2.736804 7 C s 169 2.630690 7 C s 194 -2.151294 8 C s 129 1.904406 5 C pz 430 1.864715 16 N s 43 1.842761 2 N s 281 -1.740797 11 C s 127 1.690241 5 C px 196 1.606822 8 C py 130 -1.416393 5 C s Vector 491 Occ=0.000000D+00 E= 7.057072D+00 MO Center= -7.0D-01, -2.7D+00, -3.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.097417 1 O dyz 78 -0.887174 3 O dxz 126 0.775035 5 C s 28 -0.767674 1 O dyz 314 -0.722081 12 N s 84 0.653225 3 O dxz 169 -0.629895 7 C s 252 -0.579652 10 C s 81 -0.481052 3 O dzz 128 -0.462842 5 C py Vector 492 Occ=0.000000D+00 E= 7.064557D+00 MO Center= 2.1D+00, -3.6D-01, 8.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.524919 5 C s 98 1.505989 4 C px 314 -1.485976 12 N s 281 -1.383156 11 C s 224 1.262567 9 C px 195 1.196770 8 C px 282 1.156733 11 C px 430 0.846150 16 N s 169 0.768853 7 C s 99 -0.745107 4 C py Vector 493 Occ=0.000000D+00 E= 7.080288D+00 MO Center= 1.8D-01, 2.3D+00, 6.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.261760 9 C s 409 1.102601 15 O dyz 467 -1.092153 17 O dyz 169 -0.914091 7 C s 195 -0.847236 8 C px 194 -0.757968 8 C s 415 -0.749532 15 O dyz 473 0.720444 17 O dyz 165 -0.668938 7 C s 97 0.660719 4 C s Vector 494 Occ=0.000000D+00 E= 7.086332D+00 MO Center= -1.6D+00, 1.6D+00, -1.1D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 1.207124 18 O dxz 195 -1.028848 8 C px 126 -0.941313 5 C s 224 -0.854766 9 C px 500 -0.843689 18 O dxz 197 -0.822028 8 C pz 128 -0.753855 5 C py 254 0.681368 10 C py 223 0.628151 9 C s 165 -0.560594 7 C s Vector 495 Occ=0.000000D+00 E= 7.089730D+00 MO Center= 2.4D+00, 2.5D-01, 1.0D+00, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.078466 9 C s 254 -2.006330 10 C py 281 -1.888770 11 C s 225 -1.269844 9 C py 196 0.918088 8 C py 224 0.869695 9 C px 283 -0.730289 11 C py 252 -0.693718 10 C s 312 0.642962 12 N py 98 0.639133 4 C px Vector 496 Occ=0.000000D+00 E= 7.092519D+00 MO Center= 4.9D-01, 1.1D+00, 5.7D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.952997 15 O dxz 314 0.702435 12 N s 413 -0.654012 15 O dxz 126 0.630111 5 C s 410 0.606095 15 O dzz 241 -0.538745 9 C dyz 406 -0.533636 15 O dxy 467 0.532813 17 O dyz 212 0.528403 8 C dyz 238 0.530295 9 C dxy Vector 497 Occ=0.000000D+00 E= 7.098144D+00 MO Center= -9.6D-01, -1.4D+00, -2.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.266869 5 C s 281 -1.213335 11 C s 169 1.092959 7 C s 78 -0.936837 3 O dxz 133 0.835227 5 C pz 196 0.747956 8 C py 22 -0.739937 1 O dyz 165 0.713282 7 C s 430 0.636670 16 N s 84 0.627866 3 O dxz Vector 498 Occ=0.000000D+00 E= 7.186141D+00 MO Center= -3.7D-01, -7.6D-01, 5.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.678196 5 C s 430 -1.268833 16 N s 194 1.164781 8 C s 77 0.908557 3 O dxy 455 -0.881414 17 O s 98 0.775481 4 C px 40 -0.751196 2 N px 169 -0.745280 7 C s 281 -0.728334 11 C s 128 -0.673685 5 C py Vector 499 Occ=0.000000D+00 E= 7.200112D+00 MO Center= 4.6D-01, 2.6D-01, 4.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 -2.126398 10 C py 223 2.008387 9 C s 281 -1.907370 11 C s 128 1.792159 5 C py 194 -1.499515 8 C s 283 -1.239952 11 C py 196 1.232061 8 C py 225 -1.195973 9 C py 99 1.135253 4 C py 97 1.102065 4 C s Vector 500 Occ=0.000000D+00 E= 7.203558D+00 MO Center= 4.9D-01, 1.6D+00, 7.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.972118 9 C s 281 -1.887867 11 C s 254 -1.478487 10 C py 126 -0.938369 5 C s 430 0.860188 16 N s 195 -0.804916 8 C px 465 -0.744206 17 O dxz 313 0.708410 12 N pz 378 0.690963 14 O dxz 493 0.689779 18 O dxy Vector 501 Occ=0.000000D+00 E= 7.204212D+00 MO Center= -1.1D+00, 1.2D+00, 7.6D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -1.696549 9 C s 224 1.680506 9 C px 194 1.550060 8 C s 281 -1.496449 11 C s 196 1.380143 8 C py 126 1.326126 5 C s 127 1.264554 5 C px 455 -1.224945 17 O s 253 -1.145350 10 C px 165 1.039708 7 C s Vector 502 Occ=0.000000D+00 E= 7.261006D+00 MO Center= 3.2D+00, 2.4D-02, 1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.913091 9 C s 311 1.775690 12 N px 310 -1.617759 12 N s 253 1.311941 10 C px 378 -1.110160 14 O dxz 384 1.031881 14 O dxz 248 0.933818 10 C s 266 0.842386 10 C dxx 313 0.814086 12 N pz 252 -0.755094 10 C s Vector 503 Occ=0.000000D+00 E= 7.324533D+00 MO Center= -1.4D+00, 1.1D+00, -6.3D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.193196 16 N s 430 2.633984 16 N s 39 2.215343 2 N s 99 2.132742 4 C py 126 -2.114674 5 C s 196 -1.982893 8 C py 127 -1.870799 5 C px 428 -1.696684 16 N py 43 1.472372 2 N s 310 -1.311054 12 N s Vector 504 Occ=0.000000D+00 E= 7.349816D+00 MO Center= -1.3D+00, -1.7D+00, -4.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.469344 2 N s 426 -2.764810 16 N s 99 2.583856 4 C py 281 -2.496198 11 C s 43 2.466231 2 N s 41 2.252564 2 N py 128 -2.203058 5 C py 223 2.159559 9 C s 195 -2.089413 8 C px 98 1.673352 4 C px Vector 505 Occ=0.000000D+00 E= 7.482462D+00 MO Center= 8.4D-01, 2.0D+00, 7.9D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.923819 15 O s 252 -5.798818 10 C s 225 -5.419213 9 C py 426 -4.151513 16 N s 126 4.004540 5 C s 196 3.993588 8 C py 223 3.715387 9 C s 219 -2.879427 9 C s 281 2.877678 11 C s 253 2.717787 10 C px Vector 506 Occ=0.000000D+00 E= 7.506138D+00 MO Center= 1.7D+00, 8.6D-01, 7.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.656193 12 N s 339 2.993343 13 O s 257 -2.429543 10 C px 252 -2.397905 10 C s 368 1.873777 14 O s 311 -1.701754 12 N px 484 -1.658393 18 O s 430 -1.523751 16 N s 455 -1.425235 17 O s 126 1.341625 5 C s Vector 507 Occ=0.000000D+00 E= 7.509979D+00 MO Center= 2.0D+00, 5.8D-01, 7.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 3.836872 13 O s 368 -3.093435 14 O s 397 2.470236 15 O s 313 2.281976 12 N pz 455 1.865261 17 O s 223 1.730025 9 C s 169 1.683547 7 C s 312 -1.658244 12 N py 225 -1.575553 9 C py 252 -1.514500 10 C s Vector 508 Occ=0.000000D+00 E= 7.517096D+00 MO Center= 8.9D-01, 4.9D-01, 8.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.624350 9 C s 368 -3.612157 14 O s 194 -3.081855 8 C s 253 3.023186 10 C px 397 2.916415 15 O s 225 -2.596251 9 C py 281 2.428821 11 C s 484 -2.389040 18 O s 314 -2.299536 12 N s 313 1.959945 12 N pz Vector 509 Occ=0.000000D+00 E= 7.531122D+00 MO Center= -9.0D-01, -2.6D+00, -4.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.210371 2 N s 68 3.027981 3 O s 10 2.922305 1 O s 41 1.852670 2 N py 314 -1.581710 12 N s 69 1.568593 3 O px 126 -1.558451 5 C s 35 -1.521263 2 N s 339 -1.466923 13 O s 99 1.325298 4 C py Vector 510 Occ=0.000000D+00 E= 7.551292D+00 MO Center= -7.8D-01, 2.6D+00, 3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 4.695673 17 O s 195 3.893801 8 C px 428 -3.158370 16 N py 223 -3.083094 9 C s 484 -2.652665 18 O s 126 2.519877 5 C s 427 -2.482331 16 N px 457 -2.026611 17 O py 197 1.884419 8 C pz 128 1.842513 5 C py Vector 511 Occ=0.000000D+00 E= 7.578823D+00 MO Center= -1.4D+00, -2.5D+00, -5.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.029397 5 C s 10 5.085205 1 O s 68 -4.980506 3 O s 98 4.855153 4 C px 40 -4.429584 2 N px 281 -4.359992 11 C s 41 2.891352 2 N py 100 2.014281 4 C pz 69 -1.948199 3 O px 12 1.913687 1 O py Vector 512 Occ=0.000000D+00 E= 7.603769D+00 MO Center= -4.4D-01, 2.2D+00, 3.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.717791 9 C s 484 4.358364 18 O s 194 -3.393890 8 C s 427 3.213655 16 N px 455 -2.923046 17 O s 195 -2.857428 8 C px 224 -2.716674 9 C px 126 -2.694679 5 C s 430 2.452678 16 N s 253 2.074832 10 C px Vector 513 Occ=0.000000D+00 E= 7.703450D+00 MO Center= 8.8D-01, 2.3D+00, 8.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.538063 9 C px 195 3.265363 8 C px 401 -2.611531 15 O s 545 -2.454663 23 H s 223 -2.401772 9 C s 399 2.347256 15 O py 194 2.312154 8 C s 430 2.215229 16 N s 412 -2.154409 15 O dxy 229 1.772092 9 C py Vector 514 Occ=0.000000D+00 E= 8.755585D+00 MO Center= 7.2D-01, -1.1D-01, 2.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 3.719920 11 C s 314 -3.680628 12 N s 219 3.591183 9 C s 248 3.565996 10 C s 252 3.203467 10 C s 223 3.176821 9 C s 281 2.541011 11 C s 97 2.411248 4 C s 169 2.402166 7 C s 194 2.214273 8 C s Vector 515 Occ=0.000000D+00 E= 8.803602D+00 MO Center= 1.4D-01, -8.9D-02, 8.3D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.622712 4 C s 277 3.565876 11 C s 219 -3.489206 9 C s 194 -3.261261 8 C s 223 -3.068892 9 C s 190 -3.039181 8 C s 93 2.996260 4 C s 43 -2.306886 2 N s 430 2.162592 16 N s 281 2.020974 11 C s Vector 516 Occ=0.000000D+00 E= 8.906190D+00 MO Center= -8.0D-01, -4.7D-02, -9.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 -6.725491 7 C s 126 6.492969 5 C s 169 -3.260366 7 C s 161 -3.154200 7 C s 122 3.072698 5 C s 252 -2.966087 10 C s 430 -2.378473 16 N s 190 2.322886 8 C s 194 2.118251 8 C s 248 -2.128785 10 C s Vector 517 Occ=0.000000D+00 E= 8.979158D+00 MO Center= -1.8D-01, -8.9D-02, -5.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.296734 7 C s 252 -5.167967 10 C s 169 4.348580 7 C s 126 -3.901693 5 C s 194 3.696562 8 C s 97 3.521000 4 C s 248 -3.177381 10 C s 161 2.714881 7 C s 190 2.422744 8 C s 93 2.280912 4 C s Vector 518 Occ=0.000000D+00 E= 9.041527D+00 MO Center= -5.1D-01, 2.2D-01, -5.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.437056 5 C s 223 -5.266237 9 C s 97 -4.197991 4 C s 194 4.103913 8 C s 169 3.152963 7 C s 252 3.160552 10 C s 161 3.032363 7 C s 165 2.944259 7 C s 122 2.565869 5 C s 190 2.472241 8 C s Vector 519 Occ=0.000000D+00 E= 9.048594D+00 MO Center= -5.1D-01, -3.1D-01, -5.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.154029 5 C s 194 -5.731546 8 C s 223 4.295052 9 C s 281 -4.029628 11 C s 97 3.153790 4 C s 165 3.042939 7 C s 161 2.770346 7 C s 169 2.736972 7 C s 93 2.564624 4 C s 277 -2.494077 11 C s Vector 520 Occ=0.000000D+00 E= 9.155443D+00 MO Center= 2.4D-01, -3.5D-01, 4.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.689879 11 C s 97 7.283651 4 C s 252 7.189195 10 C s 223 -6.800754 9 C s 126 -6.363945 5 C s 194 6.131239 8 C s 277 -2.549650 11 C s 248 2.145036 10 C s 93 1.963920 4 C s 269 -1.788872 10 C dyy Vector 521 Occ=0.000000D+00 E= 1.282924D+01 MO Center= 2.6D+00, -1.5D-01, 1.0D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.059436 12 N s 306 6.729870 12 N s 318 -3.195114 12 N dxx 321 -3.188318 12 N dyy 323 -3.195899 12 N dzz 327 -2.659830 12 N dyy 324 -2.617560 12 N dxx 329 -2.589653 12 N dzz 257 -1.890504 10 C px 302 -1.833053 12 N s Vector 522 Occ=0.000000D+00 E= 1.284937D+01 MO Center= -1.1D+00, -1.0D+00, -3.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.129748 2 N s 35 5.478435 2 N s 426 -4.175545 16 N s 422 -3.826772 16 N s 52 -2.629236 2 N dzz 47 -2.614557 2 N dxx 50 -2.624741 2 N dyy 53 -2.189321 2 N dxx 58 -2.193061 2 N dzz 56 -2.156563 2 N dyy Vector 523 Occ=0.000000D+00 E= 1.287784D+01 MO Center= -1.3D+00, 6.6D-01, -1.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.834346 16 N s 422 5.411401 16 N s 39 4.723023 2 N s 35 3.705178 2 N s 434 -2.657813 16 N dxx 437 -2.664699 16 N dyy 439 -2.668452 16 N dzz 445 -2.323430 16 N dzz 440 -2.311403 16 N dxx 443 -2.290880 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.785719D+01 MO Center= 3.2D+00, -8.9D-02, 1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.972803 12 N s 364 5.380532 14 O s 335 5.303783 13 O s 339 4.908615 13 O s 368 4.854855 14 O s 372 -3.823061 14 O s 343 -3.663010 13 O s 376 -2.342886 14 O dxx 379 -2.344657 14 O dyy 381 -2.349176 14 O dzz Vector 525 Occ=0.000000D+00 E= 1.793018D+01 MO Center= -1.1D+00, 1.9D+00, 1.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.012623 16 N s 451 4.811211 17 O s 455 4.793862 17 O s 459 -4.766963 17 O s 480 3.847031 18 O s 484 3.680724 18 O s 397 -3.436134 15 O s 393 -3.189837 15 O s 223 -2.882780 9 C s 488 -2.820485 18 O s Vector 526 Occ=0.000000D+00 E= 1.795920D+01 MO Center= -1.3D+00, -2.3D+00, -4.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.923705 2 N s 6 5.155584 1 O s 10 5.153038 1 O s 14 -4.698413 1 O s 64 4.565481 3 O s 68 4.445131 3 O s 72 -4.280974 3 O s 430 4.037931 16 N s 103 2.812865 4 C py 455 2.581210 17 O s Vector 527 Occ=0.000000D+00 E= 1.802441D+01 MO Center= 2.8D-01, 2.0D+00, 6.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 7.075582 15 O s 393 6.105310 15 O s 430 4.972799 16 N s 223 4.681282 9 C s 488 -4.081539 18 O s 484 3.835434 18 O s 480 3.596784 18 O s 194 -3.447255 8 C s 252 -3.029774 10 C s 225 -2.862226 9 C py Vector 528 Occ=0.000000D+00 E= 1.810201D+01 MO Center= 3.0D+00, 4.5D-02, 1.2D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 6.490749 13 O s 372 -6.448209 14 O s 339 -5.764923 13 O s 368 5.590957 14 O s 335 -5.184758 13 O s 364 5.046397 14 O s 317 3.475526 12 N pz 316 -2.844896 12 N py 347 2.331939 13 O dxx 350 2.326277 13 O dyy Vector 529 Occ=0.000000D+00 E= 1.815689D+01 MO Center= -1.3D+00, -2.7D+00, -5.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.647942 1 O s 72 -7.680035 3 O s 68 6.039638 3 O s 10 -5.868310 1 O s 44 -5.285947 2 N px 64 5.006358 3 O s 6 -4.901168 1 O s 45 3.012412 2 N py 459 -2.396368 17 O s 132 2.326385 5 C py Vector 530 Occ=0.000000D+00 E= 1.817967D+01 MO Center= -1.5D+00, 2.1D+00, 2.5D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 7.720694 17 O s 488 -7.179327 18 O s 455 -5.825962 17 O s 484 5.771860 18 O s 480 4.675405 18 O s 451 -4.583838 17 O s 431 -4.451987 16 N px 432 -3.728155 16 N py 72 -2.964336 3 O s 397 -2.447633 15 O s Vector 531 Occ=0.000000D+00 E= 3.550088D+01 MO Center= -1.2D+00, -1.2D-02, -2.1D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.872899 7 C s 161 5.288789 7 C s 169 5.294253 7 C s 157 -4.351286 7 C s 126 4.015180 5 C s 184 -3.018723 7 C dzz 182 -2.893212 7 C dyy 179 -2.819665 7 C dxx 178 -2.687142 7 C dzz 173 -2.666156 7 C dxx Vector 532 Occ=0.000000D+00 E= 3.559781D+01 MO Center= 4.4D-01, -2.9D-01, 1.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.608709 8 C s 252 4.545758 10 C s 277 4.150527 11 C s 97 3.961415 4 C s 314 -3.863274 12 N s 219 2.948166 9 C s 169 2.861804 7 C s 273 -2.561521 11 C s 126 2.517940 5 C s 281 2.471352 11 C s Vector 533 Occ=0.000000D+00 E= 3.620730D+01 MO Center= 6.4D-01, -2.0D-01, 2.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.405308 9 C s 281 -4.789151 11 C s 277 -4.264108 11 C s 219 3.863977 9 C s 273 3.217979 11 C s 126 3.019819 5 C s 215 -2.996371 9 C s 295 2.333093 11 C dxx 237 -2.301757 9 C dxx 298 2.151496 11 C dyy Vector 534 Occ=0.000000D+00 E= 3.628400D+01 MO Center= -4.8D-01, 3.9D-01, -1.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.457247 8 C s 97 -4.489556 4 C s 190 4.094164 8 C s 252 -4.004832 10 C s 186 -3.495080 8 C s 126 -3.379281 5 C s 281 3.209169 11 C s 430 -3.170736 16 N s 211 -2.718794 8 C dyy 208 -2.676358 8 C dxx Vector 535 Occ=0.000000D+00 E= 3.633327D+01 MO Center= -3.4D-01, -6.0D-01, -2.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.952214 4 C s 252 -4.867654 10 C s 126 -4.778460 5 C s 223 4.427908 9 C s 93 3.565569 4 C s 165 3.517678 7 C s 43 -3.350740 2 N s 89 -3.246583 4 C s 114 -2.650455 4 C dyy 111 -2.495043 4 C dxx Vector 536 Occ=0.000000D+00 E= 3.675307D+01 MO Center= -2.0D-01, -1.3D-01, -1.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.790834 5 C s 252 -4.739738 10 C s 122 4.645872 5 C s 248 -4.219536 10 C s 165 -3.304373 7 C s 118 -3.223424 5 C s 244 2.793565 10 C s 314 2.433225 12 N s 266 2.100158 10 C dxx 139 -2.035974 5 C dzz Vector 537 Occ=0.000000D+00 E= 3.690420D+01 MO Center= 2.6D-01, 6.6D-02, 1.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.064827 9 C s 281 5.086034 11 C s 194 -4.940333 8 C s 97 -4.527202 4 C s 252 -4.319534 10 C s 219 3.268817 9 C s 190 -2.910330 8 C s 277 2.845214 11 C s 215 -2.491581 9 C s 93 -2.404760 4 C s Vector 538 Occ=0.000000D+00 E= 5.107128D+01 MO Center= -1.1D+00, -8.4D-01, -2.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.655855 2 N s 426 -4.992328 16 N s 35 4.227267 2 N s 31 -3.524363 2 N s 422 -3.232438 16 N s 418 2.705133 16 N s 58 -2.205645 2 N dzz 56 -2.171747 2 N dyy 53 -2.147413 2 N dxx 30 2.074482 2 N s Vector 539 Occ=0.000000D+00 E= 5.117920D+01 MO Center= 1.7D+00, 3.3D-01, 7.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.987592 12 N s 306 4.784346 12 N s 426 -4.199398 16 N s 302 -3.901029 12 N s 422 -2.429601 16 N s 324 -2.406088 12 N dxx 327 -2.383638 12 N dyy 301 2.292715 12 N s 318 -2.283430 12 N dxx 321 -2.290174 12 N dyy Vector 540 Occ=0.000000D+00 E= 5.139457D+01 MO Center= -4.0D-01, -2.7D-02, 5.1D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.348424 16 N s 39 5.857992 2 N s 310 3.965452 12 N s 422 3.384728 16 N s 35 3.116670 2 N s 418 -2.935144 16 N s 31 -2.690347 2 N s 306 2.684920 12 N s 302 -2.155748 12 N s 445 -1.947250 16 N dzz Vector 541 Occ=0.000000D+00 E= 6.737646D+01 MO Center= 3.2D+00, -8.3D-02, 1.3D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.653770 12 N s 339 4.935897 13 O s 368 4.828035 14 O s 372 -4.079580 14 O s 343 -3.971308 13 O s 364 3.676337 14 O s 335 3.624966 13 O s 360 -3.069114 14 O s 331 -3.043880 13 O s 359 1.915234 14 O s Vector 542 Occ=0.000000D+00 E= 6.776890D+01 MO Center= -1.5D+00, -1.6D-01, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -6.601851 16 N s 43 6.523716 2 N s 459 4.038768 17 O s 68 3.836990 3 O s 455 -3.628824 17 O s 484 -3.614758 18 O s 14 -3.557765 1 O s 10 3.524234 1 O s 72 -3.416073 3 O s 103 3.002445 4 C py Vector 543 Occ=0.000000D+00 E= 6.784283D+01 MO Center= -1.4D+00, -3.0D-01, -1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.234238 2 N s 430 7.641963 16 N s 10 4.473895 1 O s 14 -4.489309 1 O s 455 4.305394 17 O s 459 -4.080359 17 O s 488 -3.336629 18 O s 72 -3.298801 3 O s 484 3.143437 18 O s 68 3.078483 3 O s Vector 544 Occ=0.000000D+00 E= 6.823413D+01 MO Center= 1.6D+00, 1.1D+00, 9.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 5.899505 15 O s 343 -4.812059 13 O s 372 4.709436 14 O s 223 4.575201 9 C s 368 -4.567468 14 O s 339 3.845354 13 O s 488 -3.677854 18 O s 393 3.338717 15 O s 194 -3.122377 8 C s 430 3.080656 16 N s Vector 545 Occ=0.000000D+00 E= 6.840411D+01 MO Center= 1.4D+00, 1.1D+00, 7.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -5.411462 14 O s 343 5.373662 13 O s 488 -4.863999 18 O s 339 -4.544980 13 O s 368 4.020326 14 O s 484 3.822363 18 O s 397 3.744210 15 O s 459 3.684675 17 O s 317 2.985653 12 N pz 223 2.956464 9 C s Vector 546 Occ=0.000000D+00 E= 6.855123D+01 MO Center= -1.3D+00, -2.9D+00, -5.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -9.135126 3 O s 14 8.822899 1 O s 68 6.607858 3 O s 44 -6.308913 2 N px 10 -6.083475 1 O s 64 3.637029 3 O s 45 3.577771 2 N py 6 -3.356355 1 O s 60 -3.185081 3 O s 2 2.937073 1 O s Vector 547 Occ=0.000000D+00 E= 6.876001D+01 MO Center= -7.0D-01, 2.3D+00, 3.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.465927 17 O s 488 -7.046663 18 O s 455 -5.979141 17 O s 484 5.165597 18 O s 397 -4.664915 15 O s 431 -4.643249 16 N px 432 -4.127534 16 N py 451 -2.997732 17 O s 447 2.702566 17 O s 480 2.674123 18 O s center of mass -------------- x = 0.05619730 y = 0.00638265 z = 0.07184491 moments of inertia (a.u.) ------------------ 4118.751364933773 2.482779006941 -1105.515040835710 2.482779006941 3748.933644609345 -357.599001450621 -1105.515040835710 -357.599001450621 6293.425306302755 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 0.215753 -1.248527 -1.248527 2.712808 1 0 1 0 0.379505 -0.433028 -0.433028 1.245561 1 0 0 1 -0.496639 -1.228506 -1.228506 1.960373 2 2 0 0 -103.434021 -805.089283 -805.089283 1506.744545 2 1 1 0 -0.529302 1.256208 1.256208 -3.041717 2 1 0 1 -9.223727 -292.238568 -292.238568 575.253408 2 0 2 0 -106.589611 -899.559998 -899.559998 1692.530386 2 0 1 1 -2.201687 -91.754300 -91.754300 181.306914 2 0 0 2 -78.667746 -255.893633 -255.893633 433.119521 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 19.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.850938 -6.983187 -0.436348 -0.002477 0.001010 -0.000110 2 N -2.041551 -5.030510 -0.972455 -0.005080 -0.010565 0.000414 3 O -4.236160 -5.082016 -1.796293 0.005456 0.000268 0.001396 4 C -0.897020 -2.598086 -0.635236 -0.003610 0.019129 -0.010975 5 C -2.362038 -0.303014 -1.274116 0.017600 -0.001874 0.047804 6 H -4.380076 -0.503552 -0.885636 -0.005471 0.000065 -0.012342 7 C -2.458886 0.003661 -4.315764 -0.002483 0.001051 -0.014084 8 C -1.255209 2.023595 -0.159469 0.010912 -0.022281 -0.012948 9 C 1.191011 2.082717 0.817877 -0.008589 0.004444 0.002415 10 C 2.569960 -0.182306 0.982135 -0.004347 0.005221 0.002599 11 C 1.487596 -2.506865 0.349324 0.004214 -0.003797 -0.005477 12 N 5.127485 -0.169203 1.987595 -0.001743 -0.000980 -0.000196 13 O 6.759073 1.084309 0.917068 0.001092 -0.007886 0.004508 14 O 5.582117 -1.465940 3.864733 0.003549 0.008106 -0.002521 15 O 2.260880 4.162293 1.720943 -0.004261 0.003027 -0.000072 16 N -2.827518 4.199022 -0.029137 -0.005435 0.021433 0.005240 17 O -2.014843 6.324457 0.737357 -0.014116 0.001838 -0.003961 18 O -5.048100 3.985672 -0.731590 0.006806 0.000274 0.002147 19 H -3.369223 -1.642187 -5.148307 -0.001199 0.000332 -0.000722 20 H -0.541957 0.190058 -5.043262 0.000187 -0.000090 0.001103 21 H -3.557381 1.674154 -4.801424 -0.001115 -0.000288 -0.000602 22 H 2.520851 -4.227060 0.690661 0.000768 0.001556 -0.000799 23 H 0.962964 5.436088 1.450851 0.009343 -0.019993 -0.002819 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.10 | 193.57 | ---------------------------------------- | WALL | 0.10 | 193.79 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -961.29730245 -2.0D-02 0.02668 0.00477 0.06710 0.30135 3017.4 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.24305 -0.00212 2 Stretch 2 3 1.24077 -0.00560 3 Stretch 2 4 1.43370 0.00901 4 Stretch 4 5 1.47998 -0.00893 5 Stretch 4 11 1.36606 -0.00020 6 Stretch 5 6 1.09267 0.00302 7 Stretch 5 7 1.61854 0.01447 8 Stretch 5 8 1.48553 -0.00821 9 Stretch 7 19 1.08844 0.00056 10 Stretch 7 20 1.08946 -0.00022 11 Stretch 7 21 1.08876 0.00050 12 Stretch 8 9 1.39433 -0.00097 13 Stretch 8 16 1.42206 0.02668 14 Stretch 9 10 1.40594 -0.00486 15 Stretch 9 15 1.32662 -0.01295 16 Stretch 10 11 1.39762 -0.00328 17 Stretch 10 12 1.45423 0.00335 18 Stretch 11 22 1.07713 -0.00106 19 Stretch 12 13 1.22735 -0.00558 20 Stretch 12 14 1.23105 -0.00586 21 Stretch 15 23 0.97289 -0.02003 22 Stretch 16 17 1.27062 -0.00441 23 Stretch 16 18 1.23763 -0.00713 24 Bend 1 2 3 122.43453 -0.00052 25 Bend 1 2 4 120.25128 0.00124 26 Bend 2 4 5 119.14588 0.00043 27 Bend 2 4 11 117.99687 -0.00172 28 Bend 3 2 4 117.31324 -0.00073 29 Bend 4 5 6 112.90946 0.00055 30 Bend 4 5 7 109.02846 -0.00164 31 Bend 4 5 8 112.51248 0.00332 32 Bend 4 11 10 120.06889 -0.00246 33 Bend 4 11 22 120.19885 0.00182 34 Bend 5 4 11 122.82034 0.00127 35 Bend 5 7 19 109.65188 0.00053 36 Bend 5 7 20 109.32939 -0.00088 37 Bend 5 7 21 109.45433 0.00036 38 Bend 5 8 9 122.13515 -0.00152 39 Bend 5 8 16 117.35425 -0.00553 40 Bend 6 5 7 99.54884 -0.00252 41 Bend 6 5 8 113.02460 0.00066 42 Bend 7 5 8 108.91983 -0.00136 43 Bend 8 9 10 119.05544 0.00122 44 Bend 8 9 15 123.25943 0.00296 45 Bend 8 16 17 122.27794 0.01209 46 Bend 8 16 18 117.84636 -0.00627 47 Bend 9 8 16 120.46667 0.00702 48 Bend 9 10 11 121.52217 -0.00128 49 Bend 9 10 12 120.10459 0.00111 50 Bend 9 15 23 102.74036 -0.00917 51 Bend 10 9 15 117.60822 -0.00416 52 Bend 10 11 22 119.70940 0.00064 53 Bend 10 12 13 119.23452 0.00260 54 Bend 10 12 14 118.32317 0.00234 55 Bend 11 10 12 118.24559 0.00022 56 Bend 13 12 14 122.42664 -0.00493 57 Bend 17 16 18 119.86613 -0.00582 58 Bend 19 7 20 109.96877 0.00030 59 Bend 19 7 21 108.53211 -0.00064 60 Bend 20 7 21 109.88915 0.00034 61 Torsion 1 2 4 5 -179.64237 0.00068 62 Torsion 1 2 4 11 -1.78913 0.00020 63 Torsion 2 4 5 6 34.09138 -0.00342 64 Torsion 2 4 5 7 -75.55750 0.00026 65 Torsion 2 4 5 8 163.49696 0.00094 66 Torsion 2 4 11 10 -172.69069 -0.00005 67 Torsion 2 4 11 22 5.56524 -0.00005 68 Torsion 3 2 4 5 0.01268 0.00057 69 Torsion 3 2 4 11 177.86591 0.00010 70 Torsion 4 5 7 19 60.23448 -0.00100 71 Torsion 4 5 7 20 -60.39963 -0.00115 72 Torsion 4 5 7 21 179.18579 -0.00125 73 Torsion 4 5 8 9 14.80345 -0.00199 74 Torsion 4 5 8 16 -162.79476 -0.00139 75 Torsion 4 11 10 9 5.05657 -0.00120 76 Torsion 4 11 10 12 -179.04805 -0.00040 77 Torsion 5 4 11 10 5.07818 -0.00056 78 Torsion 5 4 11 22 -176.66589 -0.00057 79 Torsion 5 8 9 10 -6.33509 0.00106 80 Torsion 5 8 9 15 176.93358 0.00071 81 Torsion 5 8 16 17 -175.33523 -0.00015 82 Torsion 5 8 16 18 3.53694 -0.00030 83 Torsion 6 5 4 11 -143.65298 -0.00286 84 Torsion 6 5 7 19 -58.16253 0.00022 85 Torsion 6 5 7 20 -178.79664 0.00006 86 Torsion 6 5 7 21 60.78879 -0.00003 87 Torsion 6 5 8 9 144.14958 0.00233 88 Torsion 6 5 8 16 -33.44864 0.00292 89 Torsion 7 5 4 11 106.69814 0.00082 90 Torsion 7 5 8 9 -106.20430 -0.00114 91 Torsion 7 5 8 16 76.19749 -0.00054 92 Torsion 8 5 4 11 -14.24740 0.00150 93 Torsion 8 5 7 19 -176.64782 0.00120 94 Torsion 8 5 7 20 62.71807 0.00105 95 Torsion 8 5 7 21 -57.69650 0.00095 96 Torsion 8 9 10 11 -4.36048 0.00097 97 Torsion 8 9 10 12 179.81931 0.00019 98 Torsion 8 9 15 23 -1.56344 -0.00078 99 Torsion 9 8 16 17 7.02438 0.00065 100 Torsion 9 8 16 18 -174.10345 0.00050 101 Torsion 9 10 11 22 -173.20792 -0.00122 102 Torsion 9 10 12 13 -60.72637 -0.00168 103 Torsion 9 10 12 14 120.67846 -0.00184 104 Torsion 10 9 8 16 171.18991 0.00014 105 Torsion 10 9 15 23 -178.33903 -0.00129 106 Torsion 11 10 9 15 172.55526 0.00152 107 Torsion 11 10 12 13 123.31802 -0.00237 108 Torsion 11 10 12 14 -55.27715 -0.00253 109 Torsion 12 10 9 15 -3.26495 0.00074 110 Torsion 12 10 11 22 2.68746 -0.00042 111 Torsion 15 9 8 16 -5.54142 -0.00021 Restricting large step in mode 1 eval= 2.6D-02 step= 4.6D-01 new= 3.0D-01 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 19.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.21515E-07 Largest S eigenvalue : 5.60326E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.22D-07 1.00D-06 1.41D-06 1.69D-06 4.27D-06 5.60D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 3028.7 Time prior to 1st pass: 3028.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.2666219192 -2.23D+03 1.48D-03 2.36D-01 3117.5 d= 0,ls=0.0,diis 2 -961.2952752697 -2.87D-02 5.44D-04 3.46D-02 3207.8 d= 0,ls=0.0,diis 3 -961.2881219127 7.15D-03 3.93D-04 1.09D-01 3299.8 d= 0,ls=0.0,diis 4 -961.2984108017 -1.03D-02 7.82D-05 2.26D-03 3388.7 d= 0,ls=0.0,diis 5 -961.2985541383 -1.43D-04 3.75D-05 6.72D-04 3484.9 d= 0,ls=0.0,diis 6 -961.2986159518 -6.18D-05 1.27D-05 4.41D-05 3580.6 d= 0,ls=0.0,diis 7 -961.2986188523 -2.90D-06 6.07D-06 1.82D-05 3674.6 d= 0,ls=0.0,diis 8 -961.2986206151 -1.76D-06 2.03D-06 1.73D-06 3765.2 d= 0,ls=0.0,diis 9 -961.2986207718 -1.57D-07 8.41D-07 3.05D-07 3854.0 Total DFT energy = -961.298620771840 One electron energy = -3857.735086747398 Coulomb energy = 1745.858049998635 Exchange-Corr. energy = -121.293334345094 Nuclear repulsion energy = 1271.871750322017 Numeric. integr. density = 125.999931753577 Total iterative time = 825.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.905682D+01 MO Center= 3.5D+00, 6.2D-01, 4.9D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552656 13 O s 331 0.463279 13 O s 343 -0.048395 13 O s 339 0.043151 13 O s 314 0.029241 12 N s Vector 2 Occ=2.000000D+00 E=-1.905599D+01 MO Center= 2.9D+00, -7.8D-01, 2.0D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552655 14 O s 360 0.463288 14 O s 372 -0.047671 14 O s 368 0.042530 14 O s 314 0.027743 12 N s Vector 3 Occ=2.000000D+00 E=-1.904800D+01 MO Center= 1.1D+00, 2.2D+00, 9.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552721 15 O s 389 0.463062 15 O s 397 0.048720 15 O s 223 0.032514 9 C s 252 -0.025156 10 C s Vector 4 Occ=2.000000D+00 E=-1.903639D+01 MO Center= -8.7D-01, 3.3D+00, 4.6D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552717 17 O s 447 0.463132 17 O s 459 -0.060283 17 O s 455 0.048059 17 O s 430 0.044533 16 N s Vector 5 Occ=2.000000D+00 E=-1.903413D+01 MO Center= -2.6D+00, 2.2D+00, -3.5D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552708 18 O s 476 0.463217 18 O s 488 -0.061376 18 O s 484 0.046851 18 O s 430 0.045211 16 N s 431 -0.031880 16 N px Vector 6 Occ=2.000000D+00 E=-1.903005D+01 MO Center= -2.2D+00, -2.7D+00, -9.5D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552705 3 O s 60 0.463224 3 O s 72 -0.060397 3 O s 68 0.046061 3 O s 43 0.043256 2 N s 44 -0.031549 2 N px Vector 7 Occ=2.000000D+00 E=-1.902626D+01 MO Center= -4.3D-01, -3.7D+00, -2.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552703 1 O s 2 0.463241 1 O s 14 -0.059519 1 O s 10 0.045635 1 O s 43 0.045616 2 N s Vector 8 Occ=2.000000D+00 E=-1.444803D+01 MO Center= 2.7D+00, -7.4D-02, 1.0D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559277 12 N s 302 0.457640 12 N s 310 0.048963 12 N s 306 0.025102 12 N s Vector 9 Occ=2.000000D+00 E=-1.442594D+01 MO Center= -1.4D+00, 2.2D+00, 8.8D-03, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559279 16 N s 418 0.457594 16 N s 426 0.055747 16 N s Vector 10 Occ=2.000000D+00 E=-1.442366D+01 MO Center= -1.1D+00, -2.7D+00, -5.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559276 2 N s 31 0.457644 2 N s 39 0.054834 2 N s Vector 11 Occ=2.000000D+00 E=-1.017421D+01 MO Center= 6.1D-01, 1.1D+00, 4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565284 9 C s 215 0.452639 9 C s 223 0.044693 9 C s 219 0.037700 9 C s Vector 12 Occ=2.000000D+00 E=-1.012166D+01 MO Center= 1.4D+00, -9.1D-02, 5.1D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.565149 10 C s 244 0.452324 10 C s 252 0.059013 10 C s 248 0.035259 10 C s 314 -0.027355 12 N s 266 -0.025394 10 C dxx Vector 13 Occ=2.000000D+00 E=-1.011866D+01 MO Center= -6.7D-01, 1.1D+00, -9.7D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565204 8 C s 186 0.452364 8 C s 194 0.058656 8 C s 190 0.032592 8 C s Vector 14 Occ=2.000000D+00 E=-1.011411D+01 MO Center= -4.7D-01, -1.4D+00, -3.4D-01, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.564455 4 C s 89 0.451793 4 C s 97 0.066292 4 C s 93 0.030879 4 C s 43 -0.029214 2 N s 272 0.028702 11 C s Vector 15 Occ=2.000000D+00 E=-1.010644D+01 MO Center= 7.7D-01, -1.3D+00, 1.8D-01, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564333 11 C s 273 0.451901 11 C s 277 0.040920 11 C s 281 0.034347 11 C s 88 -0.028799 4 C s Vector 16 Occ=2.000000D+00 E=-1.010469D+01 MO Center= -1.3D+00, -1.7D-01, -7.3D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565279 5 C s 118 0.452519 5 C s 122 0.038993 5 C s 126 0.029524 5 C s 165 -0.025791 7 C s Vector 17 Occ=2.000000D+00 E=-1.006521D+01 MO Center= -1.3D+00, -1.6D-02, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565197 7 C s 157 0.452976 7 C s 165 0.064991 7 C s 161 0.030980 7 C s 169 0.026358 7 C s Vector 18 Occ=2.000000D+00 E=-1.122553D+00 MO Center= 3.0D+00, -7.0D-02, 1.1D+00, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.390312 12 N s 335 0.269670 13 O s 364 0.263612 14 O s 310 0.172395 12 N s 339 0.156150 13 O s 368 0.153395 14 O s 302 -0.139791 12 N s 314 0.138525 12 N s 257 -0.099610 10 C px 301 -0.092600 12 N s Vector 19 Occ=2.000000D+00 E=-1.094535D+00 MO Center= -1.5D+00, 2.4D+00, 3.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.386361 16 N s 480 0.261028 18 O s 451 0.254222 17 O s 426 0.167987 16 N s 484 0.163589 18 O s 455 0.144046 17 O s 418 -0.137579 16 N s 430 0.119108 16 N s 417 -0.090961 16 N s 476 -0.090308 18 O s Vector 20 Occ=2.000000D+00 E=-1.091879D+00 MO Center= -1.2D+00, -2.9D+00, -5.4D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.394185 2 N s 64 0.264939 3 O s 6 0.256813 1 O s 39 0.158167 2 N s 10 0.156220 1 O s 68 0.156903 3 O s 31 -0.140056 2 N s 43 0.107512 2 N s 30 -0.092670 2 N s 60 -0.091064 3 O s Vector 21 Occ=2.000000D+00 E=-9.807653D-01 MO Center= 5.7D-01, 2.1D+00, 6.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.455251 15 O s 397 0.323878 15 O s 223 0.156743 9 C s 389 -0.155751 15 O s 219 0.151190 9 C s 480 -0.146706 18 O s 252 -0.107059 10 C s 484 -0.106816 18 O s 388 -0.100875 15 O s 225 -0.095017 9 C py Vector 22 Occ=2.000000D+00 E=-9.468953D-01 MO Center= 3.0D+00, -7.5D-02, 1.2D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 335 0.359281 13 O s 364 -0.360932 14 O s 368 -0.246333 14 O s 339 0.243126 13 O s 309 -0.146664 12 N pz 308 0.135166 12 N py 360 0.122417 14 O s 331 -0.121700 13 O s 305 -0.103343 12 N pz 304 0.095418 12 N py Vector 23 Occ=2.000000D+00 E=-9.151129D-01 MO Center= -1.2D+00, -2.9D+00, -5.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.354930 1 O s 64 -0.349471 3 O s 10 0.270030 1 O s 68 -0.266281 3 O s 36 0.165921 2 N px 2 -0.121750 1 O s 60 0.119729 3 O s 32 0.115399 2 N px 37 -0.092977 2 N py 1 -0.078827 1 O s Vector 24 Occ=2.000000D+00 E=-9.145586D-01 MO Center= -1.2D+00, 2.4D+00, 1.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.363765 17 O s 480 -0.311775 18 O s 455 0.267694 17 O s 484 -0.238598 18 O s 393 -0.168207 15 O s 423 0.145977 16 N px 397 -0.135399 15 O s 447 -0.123558 17 O s 476 0.106713 18 O s 419 0.100750 16 N px Vector 25 Occ=2.000000D+00 E=-7.929960D-01 MO Center= 2.1D-02, -1.4D-01, 4.1D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.210716 4 C s 248 0.206106 10 C s 277 0.200404 11 C s 190 0.198252 8 C s 122 0.160812 5 C s 219 0.142815 9 C s 393 -0.110949 15 O s 397 -0.083546 15 O s 194 0.079574 8 C s 480 -0.079807 18 O s Vector 26 Occ=2.000000D+00 E=-7.388077D-01 MO Center= -3.0D-01, 7.4D-01, 8.6D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.273386 8 C s 430 -0.180778 16 N s 248 -0.168006 10 C s 277 -0.166517 11 C s 451 -0.151764 17 O s 422 0.147411 16 N s 480 -0.141751 18 O s 424 -0.134891 16 N py 484 -0.122696 18 O s 194 0.120205 8 C s Vector 27 Occ=2.000000D+00 E=-7.236231D-01 MO Center= 3.3D-01, -7.9D-01, 5.0D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.248297 4 C s 248 -0.229985 10 C s 314 0.157449 12 N s 43 -0.145685 2 N s 219 -0.137024 9 C s 37 0.123483 2 N py 122 0.122712 5 C s 64 -0.120110 3 O s 252 -0.120669 10 C s 307 0.115509 12 N px Vector 28 Occ=2.000000D+00 E=-6.513300D-01 MO Center= -1.1D+00, -1.2D-01, -1.1D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.287600 7 C s 122 0.252437 5 C s 422 -0.130998 16 N s 126 0.127912 5 C s 43 0.119145 2 N s 430 0.110823 16 N s 35 -0.109627 2 N s 451 0.109311 17 O s 169 0.107690 7 C s 157 -0.104593 7 C s Vector 29 Occ=2.000000D+00 E=-6.221732D-01 MO Center= 8.2D-01, -2.0D-01, 3.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.227048 12 N s 277 -0.158804 11 C s 219 -0.157962 9 C s 335 -0.149228 13 O s 310 0.147475 12 N s 364 -0.147615 14 O s 307 -0.143420 12 N px 249 0.138142 10 C px 339 -0.137190 13 O s 35 0.135888 2 N s Vector 30 Occ=2.000000D+00 E=-6.003119D-01 MO Center= 2.6D-01, -1.5D-01, 1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.283568 9 C s 277 -0.279394 11 C s 35 0.152220 2 N s 250 0.131304 10 C py 64 -0.115251 3 O s 393 -0.113787 15 O s 68 -0.104437 3 O s 223 0.103406 9 C s 273 0.099897 11 C s 215 -0.095715 9 C s Vector 31 Occ=2.000000D+00 E=-5.514257D-01 MO Center= -7.1D-01, 3.4D-01, -1.0D+00, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.306064 7 C s 122 -0.192806 5 C s 422 0.128202 16 N s 157 -0.107293 7 C s 190 -0.106415 8 C s 165 0.103127 7 C s 306 -0.102995 12 N s 455 -0.095724 17 O s 126 -0.093851 5 C s 219 0.092595 9 C s Vector 32 Occ=2.000000D+00 E=-5.174790D-01 MO Center= -4.2D-01, 1.3D+00, 4.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.192684 16 N s 480 -0.164551 18 O s 484 -0.164225 18 O s 194 -0.140429 8 C s 122 0.137756 5 C s 220 0.131570 9 C px 395 -0.129427 15 O py 190 -0.128771 8 C s 35 -0.115033 2 N s 426 0.115550 16 N s Vector 33 Occ=2.000000D+00 E=-4.838026D-01 MO Center= 1.4D+00, -2.7D-01, 5.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.242892 12 N s 339 -0.207708 13 O s 335 -0.203435 13 O s 368 -0.199118 14 O s 364 -0.191295 14 O s 248 -0.185292 10 C s 35 -0.141451 2 N s 310 0.132775 12 N s 68 0.128357 3 O s 64 0.120822 3 O s Vector 34 Occ=2.000000D+00 E=-4.522521D-01 MO Center= 6.2D-02, -4.6D-01, 2.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.188453 3 O s 35 -0.168370 2 N s 64 0.167706 3 O s 169 -0.159507 7 C s 430 -0.150166 16 N s 10 0.131311 1 O s 6 0.122418 1 O s 424 -0.119830 16 N py 368 0.114012 14 O s 308 0.112202 12 N py Vector 35 Occ=2.000000D+00 E=-4.489818D-01 MO Center= 1.0D+00, -9.3D-06, 4.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 0.134542 12 N py 314 0.135038 12 N s 309 0.124101 12 N pz 221 -0.116924 9 C py 339 -0.113170 13 O s 366 0.108427 14 O py 338 0.107837 13 O pz 10 -0.104421 1 O s 199 -0.098931 8 C px 335 -0.098547 13 O s Vector 36 Occ=2.000000D+00 E=-4.364445D-01 MO Center= -1.2D-01, 2.5D-01, 7.6D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 395 0.186321 15 O py 451 -0.143348 17 O s 455 -0.135501 17 O s 10 0.133763 1 O s 399 0.131146 15 O py 6 0.129855 1 O s 391 0.128743 15 O py 277 -0.120617 11 C s 93 0.119322 4 C s 422 0.115259 16 N s Vector 37 Occ=2.000000D+00 E=-4.236899D-01 MO Center= 2.0D-01, -7.8D-02, 2.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.136239 7 C s 43 0.134487 2 N s 307 -0.134892 12 N px 368 0.124627 14 O s 425 -0.118498 16 N pz 430 0.110520 16 N s 364 0.105741 14 O s 249 0.104328 10 C px 37 -0.103519 2 N py 10 -0.102283 1 O s Vector 38 Occ=2.000000D+00 E=-4.191247D-01 MO Center= 6.9D-01, 6.6D-01, 3.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 425 0.195118 16 N pz 339 0.152553 13 O s 309 0.136713 12 N pz 307 -0.131999 12 N px 337 0.132019 13 O py 169 -0.130995 7 C s 421 0.128330 16 N pz 335 0.124718 13 O s 429 0.123280 16 N pz 126 -0.107153 5 C s Vector 39 Occ=2.000000D+00 E=-4.137591D-01 MO Center= 1.3D+00, 4.7D-01, 7.4D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 -0.193907 14 O s 309 0.187308 12 N pz 339 0.176616 13 O s 425 -0.172050 16 N pz 364 -0.160603 14 O s 335 0.141185 13 O s 336 0.129165 13 O px 305 0.122680 12 N pz 366 0.119379 14 O py 429 -0.113853 16 N pz Vector 40 Occ=2.000000D+00 E=-4.096074D-01 MO Center= -8.8D-01, -2.0D+00, -3.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.288933 2 N pz 34 0.189592 2 N pz 42 0.184452 2 N pz 169 -0.141982 7 C s 9 0.140258 1 O pz 67 0.125082 3 O pz 126 -0.122464 5 C s 43 -0.116963 2 N s 13 0.105646 1 O pz 133 -0.099363 5 C pz Vector 41 Occ=2.000000D+00 E=-4.046439D-01 MO Center= -1.3D+00, 3.5D-01, -2.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 0.209118 18 O s 423 0.192343 16 N px 480 0.171365 18 O s 481 -0.147218 18 O px 36 -0.136022 2 N px 68 -0.128729 3 O s 419 0.126711 16 N px 64 -0.111280 3 O s 192 0.109756 8 C py 477 -0.103356 18 O px Vector 42 Occ=2.000000D+00 E=-3.996410D-01 MO Center= 1.2D+00, -1.8D-01, 4.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 0.196786 12 N py 93 -0.144037 4 C s 304 0.129167 12 N py 367 0.118722 14 O pz 278 0.118054 11 C px 312 0.113285 12 N py 338 0.109989 13 O pz 535 0.109979 22 H s 339 -0.106413 13 O s 424 0.100683 16 N py Vector 43 Occ=2.000000D+00 E=-3.877064D-01 MO Center= -1.2D+00, -1.1D+00, -3.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.195904 3 O s 10 0.190450 1 O s 36 -0.186897 2 N px 8 -0.154582 1 O py 65 0.155078 3 O px 64 -0.149824 3 O s 6 0.141259 1 O s 484 -0.138349 18 O s 44 0.127057 2 N px 423 -0.123295 16 N px Vector 44 Occ=2.000000D+00 E=-3.686858D-01 MO Center= -6.8D-01, 6.1D-01, -1.7D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 481 -0.144834 18 O px 394 0.141151 15 O px 397 0.139841 15 O s 484 0.132414 18 O s 393 0.123662 15 O s 10 0.116250 1 O s 124 0.116689 5 C py 190 0.109231 8 C s 398 0.109497 15 O px 480 0.106015 18 O s Vector 45 Occ=2.000000D+00 E=-3.446967D-01 MO Center= -2.6D-01, -4.3D-01, -4.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.145633 10 C py 123 -0.129914 5 C px 162 -0.127617 7 C px 278 -0.119796 11 C px 279 -0.114891 11 C py 65 0.104859 3 O px 246 0.102926 10 C py 94 0.102151 4 C px 68 -0.095827 3 O s 515 -0.093297 20 H s Vector 46 Occ=2.000000D+00 E=-3.289910D-01 MO Center= 5.9D-02, 1.6D-01, -2.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 -0.134435 11 C py 250 0.129085 10 C py 222 -0.110804 9 C pz 525 -0.108171 21 H s 396 -0.105805 15 O pz 535 0.100100 22 H s 169 0.097144 7 C s 275 -0.096059 11 C py 400 -0.094968 15 O pz 125 -0.092587 5 C pz Vector 47 Occ=2.000000D+00 E=-3.200566D-01 MO Center= 1.1D-01, 5.8D-01, -1.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.207274 15 O pz 400 0.175434 15 O pz 392 0.142041 15 O pz 163 -0.118535 7 C py 222 0.114523 9 C pz 279 -0.110869 11 C py 221 -0.100850 9 C py 525 -0.087536 21 H s 535 0.086737 22 H s 159 -0.085478 7 C py Vector 48 Occ=2.000000D+00 E=-3.096133D-01 MO Center= -9.1D-02, 1.1D+00, -4.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.222204 15 O px 398 0.182821 15 O px 390 0.154422 15 O px 397 0.146735 15 O s 505 0.145256 19 H s 222 -0.125224 9 C pz 163 -0.112980 7 C py 162 -0.107642 7 C px 504 0.108000 19 H s 393 0.103950 15 O s Vector 49 Occ=2.000000D+00 E=-2.813401D-01 MO Center= -6.0D-01, 2.0D-01, -8.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.217500 5 C pz 169 -0.192959 7 C s 164 -0.191164 7 C pz 396 -0.150960 15 O pz 121 0.144299 5 C pz 168 -0.140130 7 C pz 400 -0.132478 15 O pz 160 -0.129409 7 C pz 430 -0.129026 16 N s 133 -0.125990 5 C pz Vector 50 Occ=2.000000D+00 E=-2.709558D-01 MO Center= -9.3D-01, 6.4D-02, -1.2D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.191329 7 C py 525 0.169164 21 H s 124 -0.156658 5 C py 159 0.138663 7 C py 167 0.139251 7 C py 128 -0.131447 5 C py 505 -0.130194 19 H s 524 0.122048 21 H s 394 0.114388 15 O px 120 -0.105234 5 C py Vector 51 Occ=2.000000D+00 E=-2.613355D-01 MO Center= -8.8D-01, 1.8D-01, -1.1D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.189007 5 C px 162 -0.179250 7 C px 515 -0.161005 20 H s 127 0.151028 5 C px 147 -0.144912 6 H s 119 0.130515 5 C px 158 -0.129311 7 C px 166 -0.126173 7 C px 514 -0.115289 20 H s 146 -0.112629 6 H s Vector 52 Occ=2.000000D+00 E=-2.330355D-01 MO Center= 9.0D-01, -3.1D-01, 3.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.181476 11 C pz 251 0.153879 10 C pz 396 -0.136029 15 O pz 284 0.132346 11 C pz 400 -0.124984 15 O pz 365 -0.122336 14 O px 169 -0.120478 7 C s 255 0.120033 10 C pz 276 0.120130 11 C pz 366 -0.116885 14 O py Vector 53 Occ=2.000000D+00 E=-2.144459D-01 MO Center= 2.0D+00, 3.3D-01, 8.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.236798 13 O px 340 0.209219 13 O px 365 0.185120 14 O px 369 0.167734 14 O px 332 0.166753 13 O px 361 0.130779 14 O px 337 -0.114116 13 O py 367 0.112969 14 O pz 341 -0.110535 13 O py 453 0.101666 17 O py Vector 54 Occ=2.000000D+00 E=-2.117491D-01 MO Center= 3.1D+00, -9.5D-02, 1.2D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.344168 10 C px 314 -0.221397 12 N s 337 -0.221361 13 O py 338 -0.219061 13 O pz 366 0.215122 14 O py 342 -0.205570 13 O pz 341 -0.194969 13 O py 370 0.192109 14 O py 365 -0.160905 14 O px 367 0.159451 14 O pz Vector 55 Occ=2.000000D+00 E=-2.015862D-01 MO Center= -1.5D+00, 2.6D+00, 1.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.302029 17 O pz 458 0.285083 17 O pz 483 -0.236754 18 O pz 487 -0.213313 18 O pz 450 0.208258 17 O pz 430 0.202186 16 N s 479 -0.163077 18 O pz 452 -0.139347 17 O px 456 -0.132536 17 O px 200 -0.127517 8 C py Vector 56 Occ=2.000000D+00 E=-1.967780D-01 MO Center= -7.2D-01, 2.0D+00, 1.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.253385 16 N s 482 0.239497 18 O py 486 0.225458 18 O py 453 0.179998 17 O py 478 0.168353 18 O py 457 0.158406 17 O py 394 -0.131045 15 O px 449 0.126754 17 O py 336 -0.116120 13 O px 398 -0.114263 15 O px Vector 57 Occ=2.000000D+00 E=-1.954485D-01 MO Center= -9.2D-01, -2.7D+00, -3.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.260223 2 N s 66 -0.260701 3 O py 70 -0.246157 3 O py 8 -0.211810 1 O py 12 -0.185977 1 O py 62 -0.183435 3 O py 7 -0.159147 1 O px 11 -0.157162 1 O px 4 -0.150369 1 O py 97 0.126207 4 C s Vector 58 Occ=2.000000D+00 E=-1.928633D-01 MO Center= 1.4D+00, -9.5D-01, 5.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 0.226195 14 O px 369 0.219125 14 O px 338 -0.189185 13 O pz 67 -0.175349 3 O pz 342 -0.167922 13 O pz 71 -0.162219 3 O pz 361 0.156241 14 O px 43 0.147315 2 N s 340 -0.133961 13 O px 334 -0.131950 13 O pz Vector 59 Occ=2.000000D+00 E=-1.877051D-01 MO Center= -4.3D-01, -2.3D+00, -1.9D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.267277 1 O pz 13 0.246903 1 O pz 67 -0.230237 3 O pz 71 -0.212021 3 O pz 5 0.184153 1 O pz 63 -0.158562 3 O pz 365 -0.122625 14 O px 369 -0.119061 14 O px 7 -0.102796 1 O px 338 0.098345 13 O pz Vector 60 Occ=2.000000D+00 E=-1.779687D-01 MO Center= -1.2D+00, 2.1D+00, 1.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.281916 18 O py 486 0.268299 18 O py 452 0.253147 17 O px 456 0.224655 17 O px 478 0.195955 18 O py 488 -0.192304 18 O s 431 -0.178819 16 N px 448 0.175451 17 O px 132 -0.139363 5 C py 459 0.129231 17 O s Vector 61 Occ=2.000000D+00 E=-1.686142D-01 MO Center= -1.2D+00, -2.7D+00, -5.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.295955 3 O py 70 0.284134 3 O py 7 -0.262553 1 O px 11 -0.239478 1 O px 62 0.205657 3 O py 72 0.188538 3 O s 3 -0.184250 1 O px 44 0.178577 2 N px 14 -0.139492 1 O s 9 -0.122570 1 O pz Vector 62 Occ=2.000000D+00 E=-1.574365D-01 MO Center= -3.6D-01, 7.4D-01, 8.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.194432 8 C pz 396 -0.187286 15 O pz 400 -0.182400 15 O pz 197 0.170123 8 C pz 201 0.153314 8 C pz 483 -0.136577 18 O pz 487 -0.133709 18 O pz 189 0.128203 8 C pz 392 -0.128276 15 O pz 132 -0.122624 5 C py Vector 63 Occ=2.000000D+00 E=-9.736209D-02 MO Center= -8.2D-02, -1.9D-01, -4.6D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 -0.204077 10 C pz 100 0.197764 4 C pz 255 -0.192689 10 C pz 96 0.185814 4 C pz 193 0.143775 8 C pz 197 0.144222 8 C pz 247 -0.133283 10 C pz 92 0.121841 4 C pz 13 -0.113102 1 O pz 9 -0.112518 1 O pz Vector 64 Occ=0.000000D+00 E= 1.044980D-02 MO Center= -5.6D-01, -3.3D-01, -6.6D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 0.236734 12 N s 288 -0.215386 11 C pz 42 0.206106 2 N pz 507 0.204225 19 H s 284 -0.196450 11 C pz 226 0.192140 9 C pz 429 -0.192800 16 N pz 38 0.183892 2 N pz 425 -0.171256 16 N pz 280 -0.166530 11 C pz Vector 65 Occ=0.000000D+00 E= 1.871928D-02 MO Center= 2.1D+00, -6.3D-02, 8.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 312 0.272005 12 N py 537 0.271400 22 H s 199 0.254338 8 C px 287 0.247931 11 C py 308 0.241436 12 N py 313 0.240749 12 N pz 131 -0.236173 5 C px 317 0.227371 12 N pz 341 -0.198478 13 O py 370 -0.195370 14 O py Vector 66 Occ=0.000000D+00 E= 6.226291D-02 MO Center= -2.5D-01, -3.7D-02, -2.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.867385 7 C s 527 -0.534308 21 H s 507 -0.505797 19 H s 130 -0.478642 5 C s 259 -0.347240 10 C pz 149 0.338475 6 H s 131 0.288317 5 C px 165 0.283475 7 C s 433 -0.283472 16 N pz 133 0.276550 5 C pz Vector 67 Occ=0.000000D+00 E= 9.041926D-02 MO Center= -5.9D-01, 3.4D-02, -2.6D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.262277 7 C s 133 4.363614 5 C pz 130 -3.618831 5 C s 517 -2.522502 20 H s 102 2.044625 4 C px 172 1.953497 7 C pz 199 1.951956 8 C px 43 1.822882 2 N s 430 1.817250 16 N s 314 1.572158 12 N s Vector 68 Occ=0.000000D+00 E= 1.078058D-01 MO Center= 2.3D-01, -3.2D-01, -4.6D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.263042 7 C s 537 3.723715 22 H s 130 -3.652788 5 C s 133 2.562528 5 C pz 287 2.571692 11 C py 257 2.170273 10 C px 286 -2.005594 11 C px 527 -1.922395 21 H s 103 -1.784996 4 C py 285 -1.741612 11 C s Vector 69 Occ=0.000000D+00 E= 1.115535D-01 MO Center= 5.9D-01, 5.3D-01, 1.9D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.104608 22 H s 287 4.373690 11 C py 229 3.471269 9 C py 547 -2.772738 23 H s 131 -2.475974 5 C px 430 2.385814 16 N s 169 -2.227349 7 C s 286 -2.226957 11 C px 149 -2.015395 6 H s 200 -1.942139 8 C py Vector 70 Occ=0.000000D+00 E= 1.156815D-01 MO Center= -1.9D+00, -8.7D-03, -1.2D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.960849 6 H s 169 4.705520 7 C s 130 -3.426022 5 C s 131 3.259093 5 C px 517 -2.923201 20 H s 430 1.847620 16 N s 198 -1.639021 8 C s 256 -1.629857 10 C s 507 1.576900 19 H s 285 -1.532744 11 C s Vector 71 Occ=0.000000D+00 E= 1.321636D-01 MO Center= -4.1D-01, 1.6D-02, -1.2D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 527 4.322580 21 H s 517 -3.904269 20 H s 131 -3.879878 5 C px 43 3.832018 2 N s 430 3.111362 16 N s 537 2.729735 22 H s 103 2.709600 4 C py 199 2.494188 8 C px 149 -2.456910 6 H s 170 2.388167 7 C px Vector 72 Occ=0.000000D+00 E= 1.334616D-01 MO Center= -2.8D-01, -5.8D-01, -7.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 2.840822 22 H s 131 -2.568951 5 C px 286 -2.333003 11 C px 149 -2.171066 6 H s 517 -1.989389 20 H s 257 1.618776 10 C px 527 1.507948 21 H s 287 1.177516 11 C py 102 1.129608 4 C px 170 1.059173 7 C px Vector 73 Occ=0.000000D+00 E= 1.345197D-01 MO Center= -1.4D+00, 3.5D-01, -2.2D+00, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 5.251235 19 H s 527 -2.830559 21 H s 547 2.155996 23 H s 171 1.931847 7 C py 517 -1.836780 20 H s 149 -1.704824 6 H s 200 -1.713013 8 C py 131 -1.587735 5 C px 169 -1.410632 7 C s 229 -1.093830 9 C py Vector 74 Occ=0.000000D+00 E= 1.508463D-01 MO Center= 1.2D+00, -2.8D-01, 2.5D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 12.264151 10 C px 314 -7.534494 12 N s 102 6.754496 4 C px 199 6.678684 8 C px 43 5.571650 2 N s 430 4.901115 16 N s 103 4.643138 4 C py 169 4.259755 7 C s 259 4.064914 10 C pz 228 -3.937285 9 C px Vector 75 Occ=0.000000D+00 E= 1.580968D-01 MO Center= -8.4D-01, 4.3D-01, 9.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.983954 16 N s 43 5.369958 2 N s 130 -5.002187 5 C s 169 3.502333 7 C s 149 3.374874 6 H s 517 3.161420 20 H s 256 -2.900707 10 C s 101 -2.866907 4 C s 198 -2.731969 8 C s 314 2.701114 12 N s Vector 76 Occ=0.000000D+00 E= 1.628927D-01 MO Center= -5.6D-01, -1.3D-01, -2.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 25.548957 7 C s 133 12.120517 5 C pz 130 -10.634523 5 C s 172 8.179579 7 C pz 199 7.860071 8 C px 102 7.433710 4 C px 430 7.131202 16 N s 43 5.717452 2 N s 131 -5.493236 5 C px 149 -4.758446 6 H s Vector 77 Occ=0.000000D+00 E= 1.708262D-01 MO Center= 1.3D-02, 1.6D-02, -9.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 6.385778 7 C s 132 -5.158507 5 C py 171 3.465826 7 C py 527 -2.917004 21 H s 130 -2.882678 5 C s 43 2.559116 2 N s 200 2.558873 8 C py 314 2.468138 12 N s 537 2.086451 22 H s 14 -1.981162 1 O s Vector 78 Occ=0.000000D+00 E= 1.739744D-01 MO Center= -9.5D-01, 7.5D-02, 3.9D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 6.762199 8 C py 430 -6.729419 16 N s 103 6.002614 4 C py 43 5.320483 2 N s 507 3.851156 19 H s 527 -3.774366 21 H s 199 -3.264284 8 C px 132 -2.982498 5 C py 171 2.436937 7 C py 537 2.346452 22 H s Vector 79 Occ=0.000000D+00 E= 1.845964D-01 MO Center= -2.1D-01, -2.6D-01, -7.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.168396 7 C s 133 5.720358 5 C pz 130 -5.290696 5 C s 102 3.822190 4 C px 507 -2.897296 19 H s 171 -2.769704 7 C py 199 2.781399 8 C px 132 2.732118 5 C py 259 -2.526271 10 C pz 230 2.508913 9 C pz Vector 80 Occ=0.000000D+00 E= 1.863490D-01 MO Center= 7.0D-01, 2.0D-01, -7.1D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 229 3.609961 9 C py 430 3.620970 16 N s 537 3.495170 22 H s 43 3.044466 2 N s 130 -3.057061 5 C s 343 2.808032 13 O s 256 -2.777484 10 C s 199 2.615187 8 C px 401 -2.423351 15 O s 198 -2.333738 8 C s Vector 81 Occ=0.000000D+00 E= 1.971831D-01 MO Center= 1.2D+00, -1.6D-01, 2.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.044169 7 C s 287 -4.794076 11 C py 43 4.640759 2 N s 133 4.656993 5 C pz 102 4.025642 4 C px 537 -3.589089 22 H s 199 3.556092 8 C px 103 3.341959 4 C py 430 3.082404 16 N s 372 -3.042174 14 O s Vector 82 Occ=0.000000D+00 E= 2.019033D-01 MO Center= 1.4D-01, 3.6D-01, 1.5D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.404255 12 N s 43 4.831489 2 N s 132 4.623611 5 C py 257 -4.339568 10 C px 228 4.091103 9 C px 229 3.957668 9 C py 230 3.294932 9 C pz 169 -3.192450 7 C s 201 -2.821270 8 C pz 537 2.774118 22 H s Vector 83 Occ=0.000000D+00 E= 2.062609D-01 MO Center= 2.3D-01, -3.3D-01, 4.7D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.798716 7 C s 257 -6.932361 10 C px 314 6.002598 12 N s 286 5.318431 11 C px 537 -4.487228 22 H s 287 -4.141659 11 C py 43 4.041596 2 N s 259 -3.790349 10 C pz 230 3.182901 9 C pz 133 2.885240 5 C pz Vector 84 Occ=0.000000D+00 E= 2.102338D-01 MO Center= -2.9D-01, -4.9D-01, -1.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.601772 7 C s 314 9.203713 12 N s 257 -8.508656 10 C px 228 4.664738 9 C px 133 4.111535 5 C pz 130 -3.911823 5 C s 517 -3.543809 20 H s 372 -3.040761 14 O s 43 -2.798414 2 N s 14 2.595405 1 O s Vector 85 Occ=0.000000D+00 E= 2.154049D-01 MO Center= 8.4D-01, -8.0D-01, -7.1D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.542396 7 C s 287 6.197814 11 C py 199 5.873755 8 C px 537 5.457933 22 H s 130 -4.907139 5 C s 133 4.519540 5 C pz 286 -4.118663 11 C px 228 -3.967982 9 C px 257 3.636378 10 C px 103 -3.521639 4 C py Vector 86 Occ=0.000000D+00 E= 2.183623D-01 MO Center= -7.6D-01, -7.3D-01, -7.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.701064 7 C s 286 -5.448282 11 C px 149 -3.837918 6 H s 131 -3.764594 5 C px 133 3.457018 5 C pz 537 3.321100 22 H s 287 3.137625 11 C py 102 2.992607 4 C px 527 -2.921728 21 H s 257 2.661923 10 C px Vector 87 Occ=0.000000D+00 E= 2.271368D-01 MO Center= -7.8D-01, -1.3D-01, -6.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.985419 7 C s 131 5.541115 5 C px 149 4.792214 6 H s 43 3.952578 2 N s 537 -3.595331 22 H s 286 3.454638 11 C px 104 3.019709 4 C pz 507 -2.907708 19 H s 130 -2.843005 5 C s 372 -2.721285 14 O s Vector 88 Occ=0.000000D+00 E= 2.279762D-01 MO Center= -8.6D-01, 4.0D-01, -2.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.072692 7 C s 130 -11.494861 5 C s 131 7.199710 5 C px 172 6.367940 7 C pz 133 6.167861 5 C pz 149 6.060930 6 H s 102 5.355840 4 C px 101 -5.138728 4 C s 198 -5.135556 8 C s 201 4.839712 8 C pz Vector 89 Occ=0.000000D+00 E= 2.384418D-01 MO Center= 4.5D-01, 1.2D-01, 3.9D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 229 7.632637 9 C py 43 -6.716550 2 N s 103 -6.700429 4 C py 200 -6.117976 8 C py 259 -6.067242 10 C pz 102 -5.824865 4 C px 169 -5.403865 7 C s 287 5.257571 11 C py 372 -5.057956 14 O s 258 -4.781239 10 C py Vector 90 Occ=0.000000D+00 E= 2.397138D-01 MO Center= 2.5D-01, -5.5D-01, -3.1D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 201 5.813719 8 C pz 230 -5.796425 9 C pz 169 -4.962897 7 C s 257 4.532939 10 C px 488 4.055393 18 O s 259 3.972377 10 C pz 537 -3.789749 22 H s 343 3.618182 13 O s 314 -3.466720 12 N s 200 -3.306452 8 C py Vector 91 Occ=0.000000D+00 E= 2.468147D-01 MO Center= -6.7D-01, 2.8D-01, -1.8D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 9.188980 5 C px 430 -8.551117 16 N s 43 -8.167263 2 N s 517 8.113566 20 H s 170 -7.535872 7 C px 507 -6.811860 19 H s 200 6.277115 8 C py 102 -4.736297 4 C px 169 4.571875 7 C s 103 -4.395545 4 C py Vector 92 Occ=0.000000D+00 E= 2.492661D-01 MO Center= 1.6D-01, 1.3D-01, -2.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 8.093207 12 N s 169 5.671073 7 C s 43 5.084675 2 N s 287 -5.042810 11 C py 229 -5.001773 9 C py 343 -4.612540 13 O s 104 -4.090473 4 C pz 72 -3.960391 3 O s 200 3.675039 8 C py 258 3.656744 10 C py Vector 93 Occ=0.000000D+00 E= 2.512906D-01 MO Center= -1.0D+00, -1.0D-01, -8.4D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.800557 7 C s 133 8.918309 5 C pz 130 -8.387422 5 C s 527 6.596443 21 H s 43 6.111143 2 N s 200 5.567862 8 C py 172 5.459048 7 C pz 14 -5.325307 1 O s 101 -5.134904 4 C s 430 -5.098995 16 N s Vector 94 Occ=0.000000D+00 E= 2.531677D-01 MO Center= 2.6D-01, 7.5D-01, -1.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 9.466771 8 C px 257 6.672049 10 C px 430 6.532143 16 N s 259 5.736674 10 C pz 229 5.705604 9 C py 228 -5.671516 9 C px 372 5.388528 14 O s 131 -5.107854 5 C px 200 -4.501160 8 C py 201 4.300900 8 C pz Vector 95 Occ=0.000000D+00 E= 2.575828D-01 MO Center= 1.4D-01, -1.1D-01, -1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 9.844480 5 C pz 257 9.596479 10 C px 169 8.774029 7 C s 314 -7.557446 12 N s 104 -5.487189 4 C pz 230 5.507033 9 C pz 288 5.392891 11 C pz 149 4.430686 6 H s 199 4.340496 8 C px 102 4.280867 4 C px Vector 96 Occ=0.000000D+00 E= 2.594805D-01 MO Center= 1.7D-01, 6.3D-01, -4.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.388962 12 N s 257 -9.577095 10 C px 430 9.100562 16 N s 169 7.074959 7 C s 103 -6.286990 4 C py 43 -6.207494 2 N s 228 5.857365 9 C px 200 -5.446597 8 C py 286 5.204616 11 C px 459 -5.113837 17 O s Vector 97 Occ=0.000000D+00 E= 2.631457D-01 MO Center= 1.6D-01, -1.5D-02, -2.4D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 6.847758 9 C px 459 -6.415314 17 O s 199 -6.044036 8 C px 431 5.640754 16 N px 488 4.634314 18 O s 257 -4.456625 10 C px 537 4.343477 22 H s 200 3.838792 8 C py 103 3.523540 4 C py 14 3.269186 1 O s Vector 98 Occ=0.000000D+00 E= 2.704424D-01 MO Center= -4.2D-01, -3.5D-01, -2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.863102 7 C s 133 11.652307 5 C pz 130 -10.871437 5 C s 228 8.970252 9 C px 172 8.787329 7 C pz 286 7.579041 11 C px 257 -7.094960 10 C px 198 -5.255022 8 C s 287 5.143624 11 C py 101 -4.814899 4 C s Vector 99 Occ=0.000000D+00 E= 2.826323D-01 MO Center= -7.5D-01, 1.8D-01, -1.2D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.390940 16 N s 169 10.586089 7 C s 200 -10.200265 8 C py 199 9.898690 8 C px 103 -8.547448 4 C py 43 -6.483436 2 N s 14 6.250076 1 O s 130 -5.989202 5 C s 488 -5.791763 18 O s 257 5.438915 10 C px Vector 100 Occ=0.000000D+00 E= 2.850323D-01 MO Center= -6.7D-01, -3.8D-02, -3.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.389173 2 N s 430 9.050590 16 N s 131 6.676680 5 C px 149 5.511787 6 H s 169 -5.501742 7 C s 459 -4.912728 17 O s 200 -4.400649 8 C py 257 -4.405305 10 C px 517 4.413449 20 H s 431 4.340592 16 N px Vector 101 Occ=0.000000D+00 E= 2.884936D-01 MO Center= -5.9D-01, -1.2D-01, -3.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.472531 2 N s 103 11.486190 4 C py 257 11.033960 10 C px 430 -10.866723 16 N s 72 -8.781969 3 O s 102 8.825578 4 C px 104 7.969926 4 C pz 459 7.667082 17 O s 133 -7.441853 5 C pz 314 -7.190269 12 N s Vector 102 Occ=0.000000D+00 E= 2.915777D-01 MO Center= 2.9D-01, 4.1D-02, -9.3D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.276509 7 C s 257 19.967415 10 C px 430 14.906378 16 N s 314 -14.721554 12 N s 102 13.589986 4 C px 43 13.478775 2 N s 199 13.347118 8 C px 133 9.867637 5 C pz 130 -9.175954 5 C s 131 -7.859656 5 C px Vector 103 Occ=0.000000D+00 E= 2.948656D-01 MO Center= -7.5D-01, -3.1D-01, -6.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 35.624705 7 C s 43 19.563668 2 N s 130 -18.517308 5 C s 133 17.561240 5 C pz 102 12.007935 4 C px 430 11.969839 16 N s 199 11.089959 8 C px 132 -9.280738 5 C py 101 -8.936274 4 C s 172 8.823158 7 C pz Vector 104 Occ=0.000000D+00 E= 2.968062D-01 MO Center= -3.0D-01, -5.0D-01, -6.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -9.546176 2 N s 103 -8.924021 4 C py 14 8.864203 1 O s 44 -6.959954 2 N px 45 5.788354 2 N py 286 -5.805626 11 C px 132 5.588409 5 C py 430 -4.686590 16 N s 229 -4.496460 9 C py 72 -4.223143 3 O s Vector 105 Occ=0.000000D+00 E= 2.981307D-01 MO Center= -1.3D-01, 6.6D-03, -6.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 14.974407 5 C pz 169 14.645334 7 C s 314 9.529487 12 N s 104 -7.482788 4 C pz 259 -7.245428 10 C pz 130 -6.791614 5 C s 201 -6.616339 8 C pz 230 5.919173 9 C pz 257 -5.867312 10 C px 288 5.230078 11 C pz Vector 106 Occ=0.000000D+00 E= 3.028873D-01 MO Center= -5.2D-01, -1.0D+00, -3.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.370884 7 C s 430 -8.164950 16 N s 44 -6.278732 2 N px 488 6.130222 18 O s 132 5.475167 5 C py 431 5.219140 16 N px 72 -4.857317 3 O s 229 -4.602115 9 C py 133 4.466608 5 C pz 287 -4.488297 11 C py Vector 107 Occ=0.000000D+00 E= 3.098924D-01 MO Center= 6.8D-01, -2.9D-01, 8.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 18.642256 12 N s 257 -16.677159 10 C px 430 -12.730665 16 N s 199 -10.969646 8 C px 200 9.064048 8 C py 43 -8.481818 2 N s 229 -6.863659 9 C py 259 -6.757513 10 C pz 169 -6.686475 7 C s 228 6.113139 9 C px Vector 108 Occ=0.000000D+00 E= 3.159991D-01 MO Center= 6.8D-01, -2.3D-01, 1.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.703943 2 N s 257 6.540893 10 C px 286 -5.360206 11 C px 103 4.267621 4 C py 102 4.214026 4 C px 314 -4.104996 12 N s 488 4.004625 18 O s 72 -3.510620 3 O s 459 -3.483115 17 O s 537 3.421013 22 H s Vector 109 Occ=0.000000D+00 E= 3.265425D-01 MO Center= -2.7D-01, 8.6D-01, -1.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 20.092763 16 N s 200 -12.184317 8 C py 459 -9.700112 17 O s 132 8.017119 5 C py 199 6.324111 8 C px 229 5.571125 9 C py 102 5.525612 4 C px 43 5.323583 2 N s 131 -5.348035 5 C px 258 -4.841674 10 C py Vector 110 Occ=0.000000D+00 E= 3.300614D-01 MO Center= -5.6D-01, -4.7D-01, -2.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.158200 2 N s 103 10.580163 4 C py 430 -8.159948 16 N s 200 7.548500 8 C py 257 -4.777177 10 C px 199 -4.739931 8 C px 314 4.633099 12 N s 72 -4.555718 3 O s 14 -4.418564 1 O s 102 4.260981 4 C px Vector 111 Occ=0.000000D+00 E= 3.334532D-01 MO Center= -1.3D-01, 2.0D-01, -9.3D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.618259 7 C s 43 13.766209 2 N s 130 -11.706798 5 C s 133 10.873752 5 C pz 430 9.548453 16 N s 102 8.984615 4 C px 199 8.949836 8 C px 314 6.419496 12 N s 172 5.971508 7 C pz 256 -5.839758 10 C s Vector 112 Occ=0.000000D+00 E= 3.430766D-01 MO Center= -4.0D-01, -1.2D-01, -3.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.939022 7 C s 430 9.998584 16 N s 133 9.352089 5 C pz 132 -8.563098 5 C py 199 8.035024 8 C px 130 -7.191354 5 C s 172 5.182213 7 C pz 431 -4.745589 16 N px 314 -3.867297 12 N s 104 -3.588227 4 C pz Vector 113 Occ=0.000000D+00 E= 3.477054D-01 MO Center= -2.4D-01, 9.1D-01, -1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.425828 16 N s 169 11.339363 7 C s 133 6.119709 5 C pz 130 -5.649232 5 C s 132 -4.170668 5 C py 314 -3.565767 12 N s 199 3.438489 8 C px 459 -3.269105 17 O s 194 -3.212191 8 C s 228 3.184607 9 C px Vector 114 Occ=0.000000D+00 E= 3.551137D-01 MO Center= 4.6D-01, -3.7D-01, 2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.777217 2 N s 430 -5.727252 16 N s 316 5.463747 12 N py 314 -4.402575 12 N s 372 4.406857 14 O s 286 4.309035 11 C px 103 4.032279 4 C py 169 4.001651 7 C s 488 3.758675 18 O s 14 -3.315696 1 O s Vector 115 Occ=0.000000D+00 E= 3.579082D-01 MO Center= 5.6D-02, -3.3D-01, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.935881 7 C s 133 8.107098 5 C pz 43 7.001072 2 N s 102 6.283064 4 C px 228 5.259687 9 C px 130 -4.878564 5 C s 316 -4.607154 12 N py 431 4.452740 16 N px 132 4.311059 5 C py 314 -4.106504 12 N s Vector 116 Occ=0.000000D+00 E= 3.638097D-01 MO Center= -1.7D-01, 7.5D-02, 2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 7.125616 4 C px 430 -6.250500 16 N s 44 -6.124932 2 N px 286 -5.522004 11 C px 316 -5.078002 12 N py 169 4.792123 7 C s 133 4.729495 5 C pz 200 4.529471 8 C py 72 -4.369318 3 O s 287 -4.085829 11 C py Vector 117 Occ=0.000000D+00 E= 3.652308D-01 MO Center= -1.4D-01, -3.4D-01, 2.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 15.162286 10 C px 199 10.118194 8 C px 228 -10.132467 9 C px 286 -6.967512 11 C px 200 -6.717455 8 C py 287 -6.687022 11 C py 431 -6.106699 16 N px 201 5.838128 8 C pz 430 5.771124 16 N s 102 5.434246 4 C px Vector 118 Occ=0.000000D+00 E= 3.711832D-01 MO Center= 3.1D-01, -3.3D-01, 4.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.725454 7 C s 430 10.313136 16 N s 132 -10.003064 5 C py 287 8.347106 11 C py 488 -8.005348 18 O s 199 7.834517 8 C px 431 -7.065500 16 N px 131 -5.635928 5 C px 130 -5.459142 5 C s 432 -5.475127 16 N py Vector 119 Occ=0.000000D+00 E= 3.762933D-01 MO Center= -7.8D-01, 4.1D-02, -3.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.754436 2 N s 103 9.605694 4 C py 104 7.030018 4 C pz 133 -6.624001 5 C pz 229 -6.273830 9 C py 287 -6.084306 11 C py 258 5.983989 10 C py 431 -5.981283 16 N px 132 -5.821939 5 C py 169 -5.732024 7 C s Vector 120 Occ=0.000000D+00 E= 3.836067D-01 MO Center= 1.1D-01, -1.2D-01, 3.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 9.525902 16 N s 314 8.808785 12 N s 257 -8.226385 10 C px 169 -7.587234 7 C s 287 5.376443 11 C py 102 -5.103215 4 C px 229 5.124997 9 C py 258 -5.118162 10 C py 228 4.544911 9 C px 201 -4.217913 8 C pz Vector 121 Occ=0.000000D+00 E= 3.857151D-01 MO Center= 2.0D-01, -4.2D-02, -3.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.531111 7 C s 286 -8.732299 11 C px 257 7.511055 10 C px 104 5.275586 4 C pz 102 5.174184 4 C px 130 -5.059567 5 C s 288 -4.601503 11 C pz 537 4.485423 22 H s 223 4.291373 9 C s 259 4.176457 10 C pz Vector 122 Occ=0.000000D+00 E= 3.896491D-01 MO Center= -1.9D-02, -2.8D-01, 1.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.860023 2 N s 102 11.582655 4 C px 314 10.321437 12 N s 44 -9.988773 2 N px 130 -9.109892 5 C s 286 -8.172362 11 C px 72 -7.858459 3 O s 132 7.431099 5 C py 169 7.355282 7 C s 430 6.904066 16 N s Vector 123 Occ=0.000000D+00 E= 3.924567D-01 MO Center= 4.7D-01, -2.2D-01, 1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 7.999817 5 C px 314 6.440405 12 N s 317 -5.981729 12 N pz 43 -4.845377 2 N s 102 -4.216048 4 C px 343 -4.005904 13 O s 149 3.892692 6 H s 169 -3.274974 7 C s 132 -3.162528 5 C py 517 3.072631 20 H s Vector 124 Occ=0.000000D+00 E= 4.021461D-01 MO Center= -2.3D-01, -6.9D-01, -3.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.423172 7 C s 133 10.424053 5 C pz 257 -9.336839 10 C px 130 -7.148216 5 C s 314 6.200548 12 N s 200 5.717288 8 C py 229 -5.439407 9 C py 132 -5.330892 5 C py 286 4.979224 11 C px 201 -4.842950 8 C pz Vector 125 Occ=0.000000D+00 E= 4.051850D-01 MO Center= -3.5D-01, 1.4D-01, 2.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 6.464587 2 N px 131 6.054090 5 C px 230 -5.706178 9 C pz 430 -5.718385 16 N s 259 5.526063 10 C pz 102 -4.668943 4 C px 72 4.502460 3 O s 314 4.384800 12 N s 229 3.793861 9 C py 459 3.364988 17 O s Vector 126 Occ=0.000000D+00 E= 4.087631D-01 MO Center= -2.3D-01, 8.2D-01, 2.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.556448 7 C s 43 9.065351 2 N s 431 -7.746482 16 N px 199 7.458929 8 C px 286 7.366179 11 C px 314 7.280391 12 N s 200 -6.295003 8 C py 130 -5.964414 5 C s 257 -5.958837 10 C px 488 -5.777636 18 O s Vector 127 Occ=0.000000D+00 E= 4.138870D-01 MO Center= 3.5D-01, 6.6D-01, 3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 5.730442 23 H s 459 -5.255602 17 O s 201 5.121380 8 C pz 401 -4.961312 15 O s 286 4.151389 11 C px 104 3.826849 4 C pz 488 3.790283 18 O s 230 -3.728234 9 C pz 133 -3.165394 5 C pz 431 3.140602 16 N px Vector 128 Occ=0.000000D+00 E= 4.195721D-01 MO Center= 4.3D-01, -5.3D-01, -1.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.253887 7 C s 130 -6.324095 5 C s 46 5.103634 2 N pz 172 4.637306 7 C pz 133 4.527553 5 C pz 256 -4.271503 10 C s 103 4.030843 4 C py 285 -3.824429 11 C s 101 -3.769989 4 C s 401 3.716465 15 O s Vector 129 Occ=0.000000D+00 E= 4.209927D-01 MO Center= -2.1D-01, -6.8D-02, 1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.028427 7 C s 130 -8.318832 5 C s 286 7.905109 11 C px 103 -7.222324 4 C py 131 6.697653 5 C px 314 -6.137521 12 N s 133 5.173758 5 C pz 287 4.756852 11 C py 199 4.703270 8 C px 257 -4.472659 10 C px Vector 130 Occ=0.000000D+00 E= 4.261607D-01 MO Center= 1.8D-01, 4.8D-01, 8.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 10.174098 5 C py 102 -7.088462 4 C px 432 6.050207 16 N py 200 -5.974462 8 C py 286 5.948928 11 C px 257 -5.865722 10 C px 103 -5.687550 4 C py 259 -4.973852 10 C pz 199 -4.911918 8 C px 317 4.788458 12 N pz Vector 131 Occ=0.000000D+00 E= 4.298111D-01 MO Center= 3.3D-01, 1.1D+00, 3.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 201 10.844254 8 C pz 230 -8.336412 9 C pz 133 -7.544145 5 C pz 257 -7.010566 10 C px 228 5.871770 9 C px 287 5.496481 11 C py 433 -5.190939 16 N pz 169 -5.096507 7 C s 315 4.797228 12 N px 430 4.185634 16 N s Vector 132 Occ=0.000000D+00 E= 4.315465D-01 MO Center= -3.7D-01, 7.1D-01, -4.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 29.925566 7 C s 130 -11.847223 5 C s 228 8.687320 9 C px 430 7.102198 16 N s 172 5.831724 7 C pz 104 5.761251 4 C pz 198 -5.669298 8 C s 131 5.017844 5 C px 101 -4.930372 4 C s 200 4.776753 8 C py Vector 133 Occ=0.000000D+00 E= 4.337589D-01 MO Center= 2.6D-01, 2.1D-01, -6.5D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 -12.735855 11 C px 102 12.174587 4 C px 131 -10.909438 5 C px 257 10.865136 10 C px 199 10.475465 8 C px 228 -7.873492 9 C px 314 -6.962270 12 N s 44 -6.530145 2 N px 288 -5.982623 11 C pz 431 -5.760848 16 N px Vector 134 Occ=0.000000D+00 E= 4.393859D-01 MO Center= 4.7D-01, 3.7D-01, 7.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.536906 7 C s 257 -11.021583 10 C px 130 -10.893750 5 C s 133 8.530910 5 C pz 200 8.180848 8 C py 43 6.420767 2 N s 230 6.236242 9 C pz 259 -6.202371 10 C pz 201 -6.028977 8 C pz 104 5.965213 4 C pz Vector 135 Occ=0.000000D+00 E= 4.415669D-01 MO Center= 4.0D-01, -1.2D-02, 1.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 23.357801 10 C px 228 -14.776463 9 C px 199 14.168264 8 C px 102 13.049349 4 C px 286 -11.218387 11 C px 315 -9.460570 12 N px 44 -7.280414 2 N px 200 -6.576909 8 C py 201 6.581597 8 C pz 259 6.238629 10 C pz Vector 136 Occ=0.000000D+00 E= 4.422181D-01 MO Center= -4.6D-02, -5.5D-01, -3.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 229 8.715207 9 C py 103 7.554544 4 C py 45 -7.252659 2 N py 169 6.544859 7 C s 314 6.424705 12 N s 228 5.870358 9 C px 546 5.449845 23 H s 199 -5.286485 8 C px 401 -4.931413 15 O s 230 4.465717 9 C pz Vector 137 Occ=0.000000D+00 E= 4.496787D-01 MO Center= 2.1D-01, 2.7D-01, 4.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 8.602582 8 C px 200 -8.229059 8 C py 104 -6.987078 4 C pz 259 -5.870338 10 C pz 288 5.580641 11 C pz 401 -5.459178 15 O s 229 5.263461 9 C py 46 5.203766 2 N pz 44 5.079687 2 N px 14 -4.841009 1 O s Vector 138 Occ=0.000000D+00 E= 4.543463D-01 MO Center= 4.8D-01, 4.7D-01, 5.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.807905 7 C s 200 -8.870925 8 C py 432 7.848710 16 N py 259 7.419929 10 C pz 343 -7.312421 13 O s 133 6.951964 5 C pz 316 6.678819 12 N py 401 6.123637 15 O s 258 -6.034530 10 C py 132 5.487141 5 C py Vector 139 Occ=0.000000D+00 E= 4.587656D-01 MO Center= 3.7D-01, -4.1D-01, 2.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.720080 7 C s 287 13.140282 11 C py 257 -12.793147 10 C px 103 -10.351187 4 C py 130 -10.101207 5 C s 133 9.694652 5 C pz 286 9.440842 11 C px 228 7.750197 9 C px 132 7.457626 5 C py 258 -6.622946 10 C py Vector 140 Occ=0.000000D+00 E= 4.642834D-01 MO Center= -3.7D-01, -1.1D+00, -1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 9.319221 5 C py 228 8.493667 9 C px 104 8.334235 4 C pz 199 -6.720274 8 C px 431 5.611823 16 N px 46 -5.556151 2 N pz 257 -5.554254 10 C px 230 5.108738 9 C pz 432 4.934958 16 N py 259 -4.770984 10 C pz Vector 141 Occ=0.000000D+00 E= 4.693293D-01 MO Center= 1.6D+00, 4.1D-02, 6.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 8.749206 12 N s 372 -8.543174 14 O s 169 6.494837 7 C s 130 -5.031125 5 C s 546 -4.830232 23 H s 43 4.322703 2 N s 126 -4.055831 5 C s 430 4.040911 16 N s 97 3.688278 4 C s 133 3.654360 5 C pz Vector 142 Occ=0.000000D+00 E= 4.744912D-01 MO Center= 5.4D-01, -2.6D-01, 1.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 8.313737 15 O s 133 -6.174073 5 C pz 131 -5.847846 5 C px 287 5.808533 11 C py 257 4.982926 10 C px 372 -4.840989 14 O s 431 -4.534059 16 N px 488 -4.452636 18 O s 258 -4.330077 10 C py 130 3.961378 5 C s Vector 143 Occ=0.000000D+00 E= 4.750029D-01 MO Center= -4.4D-02, -6.0D-01, -5.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 9.761196 4 C py 104 8.265670 4 C pz 45 -7.911357 2 N py 343 7.799695 13 O s 97 7.694265 4 C s 316 -7.519888 12 N py 43 6.939046 2 N s 102 6.558841 4 C px 131 -6.235952 5 C px 258 6.160378 10 C py Vector 144 Occ=0.000000D+00 E= 4.784657D-01 MO Center= -1.9D-01, 4.5D-02, 1.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 11.333947 5 C py 44 -8.252294 2 N px 14 7.367208 1 O s 200 -6.935966 8 C py 431 -6.741962 16 N px 228 -6.248645 9 C px 286 -6.270921 11 C px 45 6.036885 2 N py 401 5.679955 15 O s 169 -5.447598 7 C s Vector 145 Occ=0.000000D+00 E= 4.902577D-01 MO Center= -9.4D-01, -1.2D-01, -5.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 13.819971 16 N s 199 10.881902 8 C px 431 -10.218391 16 N px 257 8.555685 10 C px 132 -8.498082 5 C py 228 -8.095971 9 C px 488 -8.098228 18 O s 546 -7.037945 23 H s 401 6.319830 15 O s 200 -4.430781 8 C py Vector 146 Occ=0.000000D+00 E= 4.989805D-01 MO Center= 1.0D+00, 2.9D-01, 3.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 20.842362 12 N s 169 18.592670 7 C s 130 -12.349685 5 C s 133 11.498645 5 C pz 430 11.124928 16 N s 372 -9.483337 14 O s 343 -9.163763 13 O s 287 -7.814304 11 C py 102 7.701685 4 C px 229 -7.277292 9 C py Vector 147 Occ=0.000000D+00 E= 5.060449D-01 MO Center= -6.6D-01, 1.8D-01, -4.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 11.017285 16 N s 459 -6.537921 17 O s 194 5.539289 8 C s 200 -5.141546 8 C py 432 4.882222 16 N py 44 4.594066 2 N px 169 -4.486682 7 C s 546 -3.755062 23 H s 229 3.715367 9 C py 488 -3.290582 18 O s Vector 148 Occ=0.000000D+00 E= 5.141544D-01 MO Center= -5.4D-02, 6.3D-01, 5.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 18.913153 2 N s 430 14.434641 16 N s 200 -10.881500 8 C py 257 -10.581975 10 C px 229 9.913134 9 C py 314 9.741591 12 N s 132 9.391553 5 C py 432 7.651052 16 N py 169 6.604915 7 C s 256 -6.520012 10 C s Vector 149 Occ=0.000000D+00 E= 5.186327D-01 MO Center= -8.0D-01, -3.4D-01, -3.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.650235 2 N s 169 -18.353516 7 C s 200 11.647956 8 C py 72 -9.839718 3 O s 199 -9.705350 8 C px 133 -9.206478 5 C pz 14 -8.622688 1 O s 432 -7.490781 16 N py 257 -7.157129 10 C px 430 -6.505539 16 N s Vector 150 Occ=0.000000D+00 E= 5.228055D-01 MO Center= 1.8D+00, 5.7D-02, 1.0D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 36.526248 12 N s 257 -21.554092 10 C px 372 -13.162753 14 O s 259 -12.603147 10 C pz 169 12.269304 7 C s 315 10.287706 12 N px 130 -9.625626 5 C s 430 -9.216187 16 N s 200 8.999655 8 C py 343 -8.882117 13 O s Vector 151 Occ=0.000000D+00 E= 5.351576D-01 MO Center= -6.1D-01, 2.3D-01, -1.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.566568 16 N s 169 9.742051 7 C s 103 9.036736 4 C py 431 -7.630088 16 N px 488 -7.471273 18 O s 199 6.724153 8 C px 401 6.681049 15 O s 257 6.530933 10 C px 102 5.728808 4 C px 132 -5.737766 5 C py Vector 152 Occ=0.000000D+00 E= 5.438709D-01 MO Center= -6.0D-01, -1.1D-01, -9.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 27.470723 2 N s 430 -22.762754 16 N s 169 13.359548 7 C s 459 12.527539 17 O s 401 11.990048 15 O s 14 -11.788757 1 O s 103 11.167145 4 C py 546 -10.266130 23 H s 102 9.810231 4 C px 257 9.493552 10 C px Vector 153 Occ=0.000000D+00 E= 5.588339D-01 MO Center= 2.1D-02, 1.6D-01, -5.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 19.881735 12 N s 257 -16.732048 10 C px 169 -14.181980 7 C s 343 -12.148732 13 O s 43 -9.599139 2 N s 126 9.576096 5 C s 133 -9.404846 5 C pz 102 -9.077060 4 C px 223 -8.568647 9 C s 252 -8.309060 10 C s Vector 154 Occ=0.000000D+00 E= 5.631213D-01 MO Center= 3.3D-01, -1.7D-01, -6.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.459922 11 C s 343 -7.603978 13 O s 43 -7.131041 2 N s 169 6.658730 7 C s 430 6.256766 16 N s 133 5.131635 5 C pz 372 5.024199 14 O s 130 -4.553532 5 C s 314 4.361707 12 N s 199 4.261720 8 C px Vector 155 Occ=0.000000D+00 E= 5.691936D-01 MO Center= -2.0D-01, -8.2D-03, -6.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 18.810106 2 N s 430 -13.782560 16 N s 488 13.557049 18 O s 103 11.444135 4 C py 343 9.610348 13 O s 14 -9.382763 1 O s 200 8.839095 8 C py 257 7.364152 10 C px 314 -7.326607 12 N s 229 -7.216441 9 C py Vector 156 Occ=0.000000D+00 E= 5.811081D-01 MO Center= -1.6D-01, -8.6D-01, -4.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 33.750870 2 N s 72 -17.068697 3 O s 102 15.369850 4 C px 103 15.347833 4 C py 44 -10.288815 2 N px 169 10.215113 7 C s 372 10.046449 14 O s 130 -8.295763 5 C s 257 8.304185 10 C px 199 8.101693 8 C px Vector 157 Occ=0.000000D+00 E= 5.882763D-01 MO Center= 1.7D-01, 7.2D-01, -1.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 35.112882 16 N s 169 15.892987 7 C s 488 -14.910328 18 O s 200 -13.725101 8 C py 343 13.208301 13 O s 199 12.620357 8 C px 459 -10.791579 17 O s 372 -10.054278 14 O s 14 -8.188160 1 O s 133 7.489474 5 C pz Vector 158 Occ=0.000000D+00 E= 5.990248D-01 MO Center= -4.5D-01, -1.1D-02, -4.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 17.099965 10 C px 314 -15.793656 12 N s 431 -14.270345 16 N px 488 -12.835493 18 O s 459 11.524963 17 O s 43 -11.420936 2 N s 228 -10.894976 9 C px 199 9.490408 8 C px 343 9.297162 13 O s 133 -8.262861 5 C pz Vector 159 Occ=0.000000D+00 E= 6.037814D-01 MO Center= 2.8D-01, 1.5D-01, 2.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 30.027459 16 N s 459 -21.106645 17 O s 169 19.549980 7 C s 372 17.344446 14 O s 72 15.474639 3 O s 314 -14.182838 12 N s 133 12.331263 5 C pz 44 11.552076 2 N px 200 -11.340101 8 C py 14 -10.771464 1 O s Vector 160 Occ=0.000000D+00 E= 6.088281D-01 MO Center= -7.6D-01, 6.2D-01, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 19.826425 18 O s 430 -13.797799 16 N s 431 13.470558 16 N px 459 -10.553566 17 O s 169 8.159976 7 C s 343 7.808429 13 O s 194 7.251316 8 C s 372 -7.060773 14 O s 199 -6.367111 8 C px 432 6.354659 16 N py Vector 161 Occ=0.000000D+00 E= 6.177059D-01 MO Center= -4.8D-01, -4.8D-01, -7.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 13.874468 3 O s 44 13.336132 2 N px 132 -11.319644 5 C py 257 -10.823273 10 C px 286 10.620775 11 C px 430 -10.523717 16 N s 14 -10.318265 1 O s 126 -10.138729 5 C s 194 10.011399 8 C s 102 -9.366155 4 C px Vector 162 Occ=0.000000D+00 E= 6.233509D-01 MO Center= -6.1D-02, -4.0D-01, -3.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -14.897547 7 C s 14 14.109587 1 O s 430 -12.782396 16 N s 43 -11.944777 2 N s 44 -10.979788 2 N px 126 -10.616425 5 C s 132 10.258611 5 C py 194 8.121173 8 C s 223 -7.297932 9 C s 133 -7.174259 5 C pz Vector 163 Occ=0.000000D+00 E= 6.346969D-01 MO Center= -6.7D-01, -1.3D+00, -4.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 16.764826 3 O s 14 -14.655944 1 O s 44 12.507982 2 N px 126 9.061883 5 C s 132 -6.901084 5 C py 45 -6.842987 2 N py 459 6.530116 17 O s 169 -6.143147 7 C s 43 -5.170456 2 N s 46 4.806791 2 N pz Vector 164 Occ=0.000000D+00 E= 6.416825D-01 MO Center= -7.1D-01, 8.6D-01, -4.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 18.397223 17 O s 488 -15.699463 18 O s 431 -14.672264 16 N px 228 -8.617918 9 C px 126 -7.352331 5 C s 432 -7.367924 16 N py 14 -7.278369 1 O s 546 -6.433956 23 H s 72 6.212951 3 O s 132 -6.221263 5 C py Vector 165 Occ=0.000000D+00 E= 6.523277D-01 MO Center= -3.1D-01, -3.2D-01, -6.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.891152 7 C s 44 -12.723650 2 N px 72 -11.669602 3 O s 102 9.592818 4 C px 14 9.329729 1 O s 257 7.759315 10 C px 133 7.199904 5 C pz 199 7.202000 8 C px 286 -7.052856 11 C px 130 -6.996168 5 C s Vector 166 Occ=0.000000D+00 E= 6.600696D-01 MO Center= -3.3D-01, -1.8D-01, -4.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 14.758689 17 O s 431 -12.492125 16 N px 488 -11.454517 18 O s 132 -9.304095 5 C py 194 8.028896 8 C s 314 7.003889 12 N s 14 -6.382000 1 O s 432 -6.160228 16 N py 223 -5.700069 9 C s 200 4.920610 8 C py Vector 167 Occ=0.000000D+00 E= 6.641019D-01 MO Center= -3.1D-01, 1.2D-01, -9.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.428592 7 C s 252 -10.644034 10 C s 430 -7.369681 16 N s 200 7.006754 8 C py 223 6.475935 9 C s 281 6.422017 11 C s 459 5.486344 17 O s 14 5.382389 1 O s 133 5.241362 5 C pz 130 -4.988106 5 C s Vector 168 Occ=0.000000D+00 E= 6.695712D-01 MO Center= -1.2D+00, 1.8D-01, -8.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.965967 7 C s 194 10.457268 8 C s 165 9.673763 7 C s 133 8.285676 5 C pz 130 -6.553125 5 C s 43 6.185472 2 N s 430 -5.553225 16 N s 102 5.207542 4 C px 97 -4.758591 4 C s 72 -4.514131 3 O s Vector 169 Occ=0.000000D+00 E= 6.725636D-01 MO Center= -4.7D-01, -1.8D-01, -5.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.756703 2 N s 430 6.964637 16 N s 165 -6.849867 7 C s 199 6.834720 8 C px 488 -6.620495 18 O s 431 -6.238281 16 N px 103 5.662254 4 C py 257 5.319233 10 C px 252 -5.110436 10 C s 14 -5.057092 1 O s Vector 170 Occ=0.000000D+00 E= 6.767470D-01 MO Center= -8.1D-01, -2.9D-01, -1.2D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -13.459136 4 C s 43 13.367775 2 N s 314 -10.659603 12 N s 165 -7.797249 7 C s 103 7.420178 4 C py 257 6.270802 10 C px 252 5.309176 10 C s 14 -5.152707 1 O s 169 -4.710016 7 C s 281 4.722516 11 C s Vector 171 Occ=0.000000D+00 E= 6.818039D-01 MO Center= -2.5D-01, 2.7D-01, -5.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.546394 9 C s 286 -6.049069 11 C px 257 6.013390 10 C px 252 -5.431368 10 C s 430 -5.028703 16 N s 44 -4.421135 2 N px 72 -4.294029 3 O s 102 3.993166 4 C px 97 -3.734570 4 C s 43 3.342640 2 N s Vector 172 Occ=0.000000D+00 E= 6.874094D-01 MO Center= -6.4D-01, -5.5D-01, -8.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.547497 7 C s 72 -10.775459 3 O s 43 9.927971 2 N s 430 9.545711 16 N s 199 9.478687 8 C px 44 -9.410270 2 N px 133 9.340000 5 C pz 102 9.289894 4 C px 130 -8.861699 5 C s 165 6.483828 7 C s Vector 173 Occ=0.000000D+00 E= 6.985123D-01 MO Center= -3.6D-01, 6.0D-01, -8.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.210021 9 C s 314 7.956764 12 N s 126 -7.393511 5 C s 132 -7.263471 5 C py 459 6.835129 17 O s 431 -6.539480 16 N px 44 -5.889521 2 N px 72 -5.909217 3 O s 252 -5.676908 10 C s 200 5.430033 8 C py Vector 174 Occ=0.000000D+00 E= 7.214863D-01 MO Center= -3.6D-01, 5.7D-01, -1.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 9.645969 16 N s 169 9.298402 7 C s 132 -6.457273 5 C py 194 -6.008981 8 C s 432 -5.203518 16 N py 546 5.095340 23 H s 130 -4.809102 5 C s 165 4.759670 7 C s 488 -4.234853 18 O s 72 3.669403 3 O s Vector 175 Occ=0.000000D+00 E= 7.241910D-01 MO Center= -6.0D-01, -3.4D-01, -6.1D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.323672 5 C s 169 -14.053243 7 C s 97 -9.955138 4 C s 194 -7.473814 8 C s 133 -7.205075 5 C pz 130 6.769930 5 C s 148 -6.137264 6 H s 165 -5.835379 7 C s 102 -5.044155 4 C px 199 -4.745113 8 C px Vector 176 Occ=0.000000D+00 E= 7.357241D-01 MO Center= -2.6D-01, -1.0D-01, -8.8D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.370827 7 C s 43 9.975866 2 N s 165 7.816678 7 C s 130 -7.535257 5 C s 223 -5.814284 9 C s 133 5.576950 5 C pz 401 5.564227 15 O s 516 -5.456772 20 H s 14 -5.052855 1 O s 172 4.989056 7 C pz Vector 177 Occ=0.000000D+00 E= 7.402543D-01 MO Center= -1.1D-01, 2.1D-02, -5.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 27.401868 7 C s 130 -11.091814 5 C s 126 10.931579 5 C s 133 10.161425 5 C pz 430 8.814471 16 N s 131 -8.085352 5 C px 102 7.810785 4 C px 199 7.122970 8 C px 287 6.523518 11 C py 198 -6.242887 8 C s Vector 178 Occ=0.000000D+00 E= 7.525603D-01 MO Center= 6.4D-01, 7.8D-01, 4.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 11.746499 10 C s 546 -10.001054 23 H s 431 -8.224891 16 N px 257 7.761758 10 C px 228 -7.210504 9 C px 488 -6.748449 18 O s 401 6.609945 15 O s 199 6.542746 8 C px 314 -5.816101 12 N s 372 5.686459 14 O s Vector 179 Occ=0.000000D+00 E= 7.631894D-01 MO Center= 5.0D-01, -5.3D-01, 1.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.068679 7 C s 43 11.281880 2 N s 287 -7.697984 11 C py 133 6.754514 5 C pz 103 6.598536 4 C py 130 -5.523318 5 C s 314 5.121236 12 N s 72 -4.679145 3 O s 258 4.637554 10 C py 536 -4.445739 22 H s Vector 180 Occ=0.000000D+00 E= 7.700997D-01 MO Center= -1.2D+00, -2.9D-01, -1.4D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 27.498334 7 C s 165 12.118846 7 C s 131 10.969760 5 C px 130 -9.343698 5 C s 126 -7.209518 5 C s 281 6.005876 11 C s 516 -5.809229 20 H s 148 5.731464 6 H s 149 5.530353 6 H s 172 5.301836 7 C pz Vector 181 Occ=0.000000D+00 E= 7.743763D-01 MO Center= 3.4D-01, -4.9D-02, 1.9D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.083783 7 C s 314 -13.889841 12 N s 130 -8.430783 5 C s 43 6.898836 2 N s 223 5.837793 9 C s 133 5.753420 5 C pz 200 5.189460 8 C py 310 5.049168 12 N s 286 4.926348 11 C px 315 4.778017 12 N px Vector 182 Occ=0.000000D+00 E= 7.799371D-01 MO Center= 7.0D-02, 4.9D-01, 1.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 14.391915 23 H s 430 -12.383143 16 N s 97 -10.267134 4 C s 169 -8.304630 7 C s 401 -7.105435 15 O s 287 6.612263 11 C py 536 5.662558 22 H s 194 5.584646 8 C s 403 -4.983700 15 O py 537 4.818545 22 H s Vector 183 Occ=0.000000D+00 E= 7.856310D-01 MO Center= 1.9D-01, -2.5D-01, -2.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.467342 2 N s 257 10.485670 10 C px 102 9.863415 4 C px 199 8.666981 8 C px 72 -8.285982 3 O s 126 -7.833733 5 C s 228 -7.261318 9 C px 169 7.183948 7 C s 194 7.027966 8 C s 281 6.812651 11 C s Vector 184 Occ=0.000000D+00 E= 7.989838D-01 MO Center= 3.5D-01, -4.4D-01, -1.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.319607 7 C s 130 -9.691796 5 C s 199 9.454275 8 C px 133 9.119099 5 C pz 102 9.063551 4 C px 43 8.270145 2 N s 131 -7.262592 5 C px 223 7.162576 9 C s 252 -5.907483 10 C s 430 5.816531 16 N s Vector 185 Occ=0.000000D+00 E= 8.026639D-01 MO Center= 3.4D-01, 2.0D-02, 5.9D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.510065 16 N s 169 11.438707 7 C s 194 -11.064485 8 C s 97 10.684531 4 C s 130 -8.969866 5 C s 43 -7.617641 2 N s 488 -7.343134 18 O s 281 -6.270885 11 C s 223 5.589465 9 C s 133 5.433266 5 C pz Vector 186 Occ=0.000000D+00 E= 8.237000D-01 MO Center= -7.8D-02, 1.6D-02, 7.1D-03, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.239295 7 C s 43 14.728691 2 N s 130 -12.852171 5 C s 546 -9.328854 23 H s 223 -9.141275 9 C s 133 8.670320 5 C pz 401 8.535524 15 O s 198 -7.174000 8 C s 310 6.035538 12 N s 430 5.913999 16 N s Vector 187 Occ=0.000000D+00 E= 8.261847D-01 MO Center= -2.7D-01, -2.1D-01, -3.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 14.012618 16 N s 194 -9.136585 8 C s 165 8.825756 7 C s 169 8.505284 7 C s 199 6.792365 8 C px 223 5.651437 9 C s 314 -5.506296 12 N s 43 -4.833289 2 N s 132 -4.837790 5 C py 488 -4.761838 18 O s Vector 188 Occ=0.000000D+00 E= 8.456984D-01 MO Center= -1.2D-01, 2.2D-01, -2.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.564867 9 C s 252 -10.896614 10 C s 546 -7.029032 23 H s 165 6.520754 7 C s 195 -6.465724 8 C px 43 6.040941 2 N s 128 -5.723462 5 C py 194 -5.667437 8 C s 98 5.508956 4 C px 257 4.462747 10 C px Vector 189 Occ=0.000000D+00 E= 8.568088D-01 MO Center= -7.2D-02, -4.9D-01, 4.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.441538 7 C s 165 12.340630 7 C s 281 11.145609 11 C s 130 -9.685907 5 C s 194 -8.436879 8 C s 252 -8.321355 10 C s 97 -7.910511 4 C s 257 -7.170167 10 C px 43 7.089873 2 N s 314 6.351380 12 N s Vector 190 Occ=0.000000D+00 E= 8.727494D-01 MO Center= 1.5D-01, 2.7D-01, -1.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.474725 2 N s 430 9.047699 16 N s 130 -6.665961 5 C s 102 5.099517 4 C px 546 5.089895 23 H s 97 -4.854889 4 C s 401 -4.429109 15 O s 310 -4.264599 12 N s 126 4.135173 5 C s 199 3.731686 8 C px Vector 191 Occ=0.000000D+00 E= 8.730628D-01 MO Center= -1.1D-01, 1.6D-01, -3.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 13.699930 8 C s 126 -9.822091 5 C s 223 -9.597500 9 C s 165 7.283976 7 C s 252 -6.707872 10 C s 546 -6.540807 23 H s 169 6.290505 7 C s 314 6.266752 12 N s 130 -5.471321 5 C s 310 -5.472849 12 N s Vector 192 Occ=0.000000D+00 E= 8.785719D-01 MO Center= 6.6D-02, -1.7D-01, -6.6D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.062862 2 N s 223 10.181994 9 C s 430 9.513270 16 N s 97 -8.080309 4 C s 130 -7.671569 5 C s 199 5.477289 8 C px 102 5.085544 4 C px 131 -4.880542 5 C px 488 -4.848383 18 O s 194 -4.761905 8 C s Vector 193 Occ=0.000000D+00 E= 8.875162D-01 MO Center= -3.9D-01, -7.2D-01, -2.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.578125 4 C s 126 -8.564097 5 C s 39 -8.222235 2 N s 169 7.208516 7 C s 281 -6.855769 11 C s 165 5.422748 7 C s 133 4.550590 5 C pz 130 -4.058503 5 C s 252 4.000854 10 C s 102 3.811560 4 C px Vector 194 Occ=0.000000D+00 E= 8.961383D-01 MO Center= 6.0D-01, -3.3D-01, 4.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.224004 11 C s 252 -9.003662 10 C s 126 5.637745 5 C s 254 5.625798 10 C py 165 -4.783801 7 C s 283 4.785506 11 C py 14 4.467336 1 O s 43 -4.445335 2 N s 97 -3.958507 4 C s 44 -3.738250 2 N px Vector 195 Occ=0.000000D+00 E= 9.038081D-01 MO Center= -7.2D-01, 1.1D+00, -1.6D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 8.972569 16 N s 195 6.704292 8 C px 224 5.851899 9 C px 128 5.517830 5 C py 98 -5.132421 4 C px 132 -4.907420 5 C py 252 -4.888506 10 C s 310 -4.713433 12 N s 254 -4.456541 10 C py 45 -4.079458 2 N py Vector 196 Occ=0.000000D+00 E= 9.177103D-01 MO Center= -3.1D-02, 6.9D-01, 2.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 19.289717 11 C s 97 -12.246576 4 C s 252 -10.528404 10 C s 546 -8.798446 23 H s 98 -8.103336 4 C px 401 6.703781 15 O s 282 -4.771114 11 C px 169 -4.589963 7 C s 128 3.932545 5 C py 430 -3.926285 16 N s Vector 197 Occ=0.000000D+00 E= 9.216212D-01 MO Center= 1.5D-01, -3.7D-01, -3.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 12.368407 7 C s 310 6.417640 12 N s 281 -5.305658 11 C s 196 5.262564 8 C py 129 4.840748 5 C pz 223 4.579620 9 C s 194 -3.835381 8 C s 259 -3.677182 10 C pz 257 -3.477151 10 C px 225 -3.439734 9 C py Vector 198 Occ=0.000000D+00 E= 9.294053D-01 MO Center= 7.7D-01, 4.7D-01, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.718449 11 C s 314 8.286728 12 N s 546 -7.429100 23 H s 401 7.186468 15 O s 252 -6.742494 10 C s 253 6.775465 10 C px 459 6.726972 17 O s 165 -6.262540 7 C s 426 -5.655871 16 N s 194 5.164613 8 C s Vector 199 Occ=0.000000D+00 E= 9.466402D-01 MO Center= 4.9D-01, 1.0D-01, 2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.244850 9 C s 401 -8.428375 15 O s 194 -7.467311 8 C s 253 6.657659 10 C px 310 -5.951703 12 N s 546 5.899685 23 H s 281 5.409285 11 C s 314 5.316356 12 N s 195 -4.620910 8 C px 224 -4.610135 9 C px Vector 200 Occ=0.000000D+00 E= 9.741501D-01 MO Center= -4.2D-01, 3.4D-01, -2.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.276164 2 N s 252 5.623160 10 C s 39 5.286907 2 N s 281 -4.535098 11 C s 343 3.953605 13 O s 99 3.930000 4 C py 253 -3.860474 10 C px 310 3.830328 12 N s 72 -3.752828 3 O s 426 3.627685 16 N s Vector 201 Occ=0.000000D+00 E= 9.772685D-01 MO Center= 1.4D-01, 4.0D-02, -1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.326644 7 C s 133 8.067197 5 C pz 252 7.581319 10 C s 39 7.088154 2 N s 223 -6.997890 9 C s 426 5.721734 16 N s 401 -5.665580 15 O s 199 5.573892 8 C px 130 -5.397492 5 C s 43 5.204766 2 N s Vector 202 Occ=0.000000D+00 E= 9.885041D-01 MO Center= 3.9D-01, -9.7D-01, 3.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.771115 11 C s 169 -5.876443 7 C s 133 -4.950821 5 C pz 254 4.928536 10 C py 223 -4.668335 9 C s 102 -4.002526 4 C px 546 3.430891 23 H s 258 -3.068159 10 C py 165 2.861674 7 C s 104 2.694557 4 C pz Vector 203 Occ=0.000000D+00 E= 9.987686D-01 MO Center= 6.6D-03, 2.1D-01, -2.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.087224 9 C s 102 -3.957442 4 C px 44 3.792010 2 N px 257 -3.369292 10 C px 286 3.380515 11 C px 126 -3.230012 5 C s 97 3.162888 4 C s 287 3.073084 11 C py 254 -3.023433 10 C py 401 -2.890729 15 O s Vector 204 Occ=0.000000D+00 E= 1.003200D+00 MO Center= -2.9D-01, -5.3D-02, 6.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.369476 8 C py 201 -5.837906 8 C pz 104 4.954510 4 C pz 229 -3.848461 9 C py 258 3.783697 10 C py 281 -3.761910 11 C s 316 -3.537415 12 N py 103 3.513528 4 C py 314 3.491243 12 N s 433 3.378304 16 N pz Vector 205 Occ=0.000000D+00 E= 1.019862D+00 MO Center= -3.3D-01, 2.8D-02, -8.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.671339 11 C s 401 6.875014 15 O s 426 -5.270686 16 N s 314 -4.850501 12 N s 196 4.661846 8 C py 546 -4.253362 23 H s 430 -4.160244 16 N s 225 -4.073146 9 C py 99 3.866473 4 C py 98 -3.778582 4 C px Vector 206 Occ=0.000000D+00 E= 1.034002D+00 MO Center= 5.3D-02, -3.9D-01, -2.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.466360 8 C s 254 -8.130957 10 C py 224 5.870720 9 C px 43 5.086639 2 N s 430 -4.877752 16 N s 282 -4.606196 11 C px 223 4.341110 9 C s 165 -3.885375 7 C s 98 -3.146301 4 C px 459 3.037041 17 O s Vector 207 Occ=0.000000D+00 E= 1.043152D+00 MO Center= -4.5D-01, -2.1D-01, -1.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 21.032836 5 C s 97 -6.720448 4 C s 194 -5.711075 8 C s 165 -5.501666 7 C s 430 5.467895 16 N s 122 -4.460236 5 C s 98 3.944292 4 C px 225 -3.667497 9 C py 196 3.552074 8 C py 132 -3.527032 5 C py Vector 208 Occ=0.000000D+00 E= 1.050658D+00 MO Center= 1.7D-01, -9.9D-01, -1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.933577 5 C s 314 -7.878272 12 N s 43 7.172681 2 N s 194 -5.526606 8 C s 99 -4.703389 4 C py 310 4.224689 12 N s 254 3.949751 10 C py 39 -3.746820 2 N s 343 3.529454 13 O s 41 -3.366350 2 N py Vector 209 Occ=0.000000D+00 E= 1.055086D+00 MO Center= -7.1D-01, 1.2D+00, -1.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 9.836884 16 N s 426 -8.738810 16 N s 194 7.495076 8 C s 195 -4.068963 8 C px 428 3.925325 16 N py 459 -3.784800 17 O s 310 3.619134 12 N s 488 -3.190041 18 O s 43 -3.108878 2 N s 314 -3.107796 12 N s Vector 210 Occ=0.000000D+00 E= 1.062809D+00 MO Center= 3.2D-02, -4.7D-01, -3.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.390079 8 C s 43 8.772937 2 N s 126 8.464935 5 C s 426 -8.138226 16 N s 39 -7.876057 2 N s 97 7.126333 4 C s 223 -7.051027 9 C s 196 6.197300 8 C py 224 5.997140 9 C px 281 -4.678751 11 C s Vector 211 Occ=0.000000D+00 E= 1.093565D+00 MO Center= 1.2D-01, 6.9D-02, -7.4D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 9.633020 9 C px 126 9.112146 5 C s 194 8.756637 8 C s 196 7.356652 8 C py 430 -7.190914 16 N s 169 -6.621342 7 C s 97 -6.072028 4 C s 426 -6.090208 16 N s 254 -5.157217 10 C py 39 5.087448 2 N s Vector 212 Occ=0.000000D+00 E= 1.100656D+00 MO Center= 3.4D-01, 4.0D-02, -3.8D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -8.822908 10 C s 223 8.232927 9 C s 254 -7.792563 10 C py 225 -7.746266 9 C py 224 7.165331 9 C px 43 6.744514 2 N s 431 5.462936 16 N px 132 5.200423 5 C py 282 -4.848319 11 C px 488 4.782658 18 O s Vector 213 Occ=0.000000D+00 E= 1.120053D+00 MO Center= 1.1D-03, 5.1D-02, -7.5D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -8.565271 11 C s 126 7.842612 5 C s 165 -6.376385 7 C s 97 5.531258 4 C s 39 -5.213195 2 N s 194 4.619998 8 C s 99 -4.246785 4 C py 254 -3.996447 10 C py 169 -3.887548 7 C s 224 3.735991 9 C px Vector 214 Occ=0.000000D+00 E= 1.131917D+00 MO Center= 2.8D-02, 9.1D-02, -8.6D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.700831 9 C s 252 -12.712559 10 C s 97 -10.303004 4 C s 281 8.894000 11 C s 126 7.569115 5 C s 43 -6.709906 2 N s 169 -6.717250 7 C s 194 -6.096646 8 C s 253 5.737014 10 C px 283 4.861978 11 C py Vector 215 Occ=0.000000D+00 E= 1.139268D+00 MO Center= -4.7D-01, 1.8D-01, -3.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 20.251298 5 C s 223 -13.534384 9 C s 252 9.847082 10 C s 430 -8.599263 16 N s 253 -7.943354 10 C px 97 7.300704 4 C s 281 -6.769586 11 C s 39 -6.645024 2 N s 99 -6.580505 4 C py 282 6.538954 11 C px Vector 216 Occ=0.000000D+00 E= 1.161255D+00 MO Center= -1.2D-01, -8.4D-03, -1.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.870713 8 C s 223 -7.288804 9 C s 43 5.976935 2 N s 253 -4.611272 10 C px 131 -3.837294 5 C px 225 3.729880 9 C py 546 -3.578610 23 H s 310 3.337165 12 N s 126 -3.283184 5 C s 99 2.780665 4 C py Vector 217 Occ=0.000000D+00 E= 1.165298D+00 MO Center= 6.6D-01, 4.1D-01, 7.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.496066 5 C s 194 -10.441808 8 C s 252 -8.034734 10 C s 97 -7.943207 4 C s 223 7.619144 9 C s 196 7.509868 8 C py 281 6.764416 11 C s 127 5.892734 5 C px 401 4.675316 15 O s 426 -4.645493 16 N s Vector 218 Occ=0.000000D+00 E= 1.168233D+00 MO Center= 1.2D+00, -2.2D-01, 2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.418776 5 C s 43 5.083195 2 N s 254 -4.377012 10 C py 343 4.047399 13 O s 372 3.927832 14 O s 283 -3.683585 11 C py 426 3.515553 16 N s 310 -3.441689 12 N s 224 3.181404 9 C px 104 3.124447 4 C pz Vector 219 Occ=0.000000D+00 E= 1.176789D+00 MO Center= 9.6D-02, 4.8D-01, -1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 16.475508 9 C s 252 -15.657394 10 C s 281 9.607239 11 C s 225 -8.879329 9 C py 253 8.560691 10 C px 165 7.594660 7 C s 194 -6.885729 8 C s 97 -6.538005 4 C s 196 4.928929 8 C py 401 4.944600 15 O s Vector 220 Occ=0.000000D+00 E= 1.181162D+00 MO Center= -3.6D-01, -5.5D-01, -5.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.519521 5 C s 97 -8.491499 4 C s 165 -6.036963 7 C s 426 -5.796462 16 N s 169 -5.368454 7 C s 43 -5.148061 2 N s 127 4.657115 5 C px 133 -4.586256 5 C pz 102 -3.827438 4 C px 99 -3.573258 4 C py Vector 221 Occ=0.000000D+00 E= 1.188110D+00 MO Center= -4.4D-01, -1.1D-01, -1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.671177 2 N s 252 4.611614 10 C s 132 -4.008111 5 C py 200 3.860968 8 C py 98 3.561705 4 C px 224 -3.282170 9 C px 72 -3.113235 3 O s 254 3.042788 10 C py 401 2.872017 15 O s 102 2.811979 4 C px Vector 222 Occ=0.000000D+00 E= 1.191639D+00 MO Center= 1.2D-01, 3.6D-02, 1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.195325 11 C s 169 7.986810 7 C s 252 -6.963570 10 C s 126 6.445549 5 C s 223 6.128923 9 C s 426 -6.031628 16 N s 99 -5.339821 4 C py 283 5.357601 11 C py 459 5.308399 17 O s 165 4.894348 7 C s Vector 223 Occ=0.000000D+00 E= 1.200935D+00 MO Center= 9.3D-01, 5.1D-01, 3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.082717 5 C s 223 15.419598 9 C s 281 14.953698 11 C s 252 -14.293714 10 C s 194 -13.096763 8 C s 97 -11.793674 4 C s 253 7.202286 10 C px 283 6.220025 11 C py 225 -5.987336 9 C py 99 -5.950114 4 C py Vector 224 Occ=0.000000D+00 E= 1.206847D+00 MO Center= -3.3D-01, -1.0D-01, 1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.033658 16 N s 223 -7.632558 9 C s 126 -7.067308 5 C s 194 5.812370 8 C s 488 -5.290624 18 O s 252 5.140808 10 C s 199 4.435177 8 C px 39 4.006801 2 N s 257 3.935610 10 C px 225 3.891663 9 C py Vector 225 Occ=0.000000D+00 E= 1.210199D+00 MO Center= -5.4D-01, -1.0D+00, -2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.980550 10 C s 169 -6.292002 7 C s 281 -6.095277 11 C s 223 -5.474286 9 C s 426 5.159093 16 N s 253 -4.612608 10 C px 165 -3.920166 7 C s 126 3.725857 5 C s 132 3.373367 5 C py 283 -3.061934 11 C py Vector 226 Occ=0.000000D+00 E= 1.220006D+00 MO Center= -2.2D-01, -1.4D+00, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.936334 5 C s 39 -6.820102 2 N s 257 6.343210 10 C px 99 -6.038385 4 C py 281 5.994964 11 C s 132 5.123667 5 C py 102 4.208127 4 C px 426 3.836938 16 N s 286 -3.516497 11 C px 44 -3.218954 2 N px Vector 227 Occ=0.000000D+00 E= 1.224856D+00 MO Center= 2.1D-01, 6.1D-01, 2.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 8.752809 8 C px 426 8.271906 16 N s 257 -6.944895 10 C px 281 6.390383 11 C s 223 -5.547201 9 C s 401 -5.284578 15 O s 314 5.147141 12 N s 39 -5.080124 2 N s 99 -4.995266 4 C py 126 4.945309 5 C s Vector 228 Occ=0.000000D+00 E= 1.231461D+00 MO Center= -4.1D-01, -2.8D-01, -3.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.571691 2 N s 281 7.049662 11 C s 165 -6.640829 7 C s 169 -5.579258 7 C s 14 -4.931208 1 O s 72 -4.878739 3 O s 426 4.860642 16 N s 194 -4.675228 8 C s 39 4.191402 2 N s 254 3.787548 10 C py Vector 229 Occ=0.000000D+00 E= 1.238805D+00 MO Center= 2.6D-02, 6.8D-01, -3.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.628936 8 C s 195 6.917164 8 C px 430 6.397715 16 N s 224 5.409147 9 C px 372 -5.333876 14 O s 43 -4.731559 2 N s 97 -4.557099 4 C s 488 -4.201108 18 O s 223 -4.071158 9 C s 229 3.869050 9 C py Vector 230 Occ=0.000000D+00 E= 1.245706D+00 MO Center= 1.2D-01, -7.0D-02, -9.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.578229 7 C s 314 9.273342 12 N s 257 -8.290896 10 C px 97 6.715516 4 C s 165 6.588778 7 C s 430 6.021493 16 N s 43 -5.913109 2 N s 126 -5.751004 5 C s 133 5.754037 5 C pz 252 5.276745 10 C s Vector 231 Occ=0.000000D+00 E= 1.252050D+00 MO Center= -2.4D-01, 5.0D-01, 3.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.453481 11 C s 126 5.531693 5 C s 252 -5.423341 10 C s 99 -4.706540 4 C py 283 4.654954 11 C py 459 4.571016 17 O s 39 -4.046362 2 N s 195 3.933523 8 C px 430 -3.593308 16 N s 372 3.312549 14 O s Vector 232 Occ=0.000000D+00 E= 1.256509D+00 MO Center= 9.0D-01, 7.8D-01, 4.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -6.335553 12 N s 281 5.868495 11 C s 126 4.922799 5 C s 343 4.939020 13 O s 254 4.385943 10 C py 165 -4.183007 7 C s 283 4.127747 11 C py 99 -3.549189 4 C py 223 -3.441721 9 C s 488 -3.333996 18 O s Vector 233 Occ=0.000000D+00 E= 1.259624D+00 MO Center= 1.3D-01, -7.5D-01, 6.3D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.709119 10 C s 72 -5.583671 3 O s 126 -5.506351 5 C s 14 5.434717 1 O s 283 -4.663266 11 C py 430 -4.371911 16 N s 44 -4.257334 2 N px 488 4.146140 18 O s 97 -3.954354 4 C s 281 -3.894561 11 C s Vector 234 Occ=0.000000D+00 E= 1.263377D+00 MO Center= -2.5D-01, 6.2D-01, 3.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 8.305049 18 O s 459 -6.972921 17 O s 252 6.674249 10 C s 431 6.193250 16 N px 169 4.690740 7 C s 281 3.888257 11 C s 72 -3.623165 3 O s 43 3.576520 2 N s 98 -3.571316 4 C px 314 3.280086 12 N s Vector 235 Occ=0.000000D+00 E= 1.272271D+00 MO Center= -2.5D-01, -4.6D-01, -3.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.006461 4 C s 194 -8.635231 8 C s 14 8.342736 1 O s 72 -7.239507 3 O s 254 7.213048 10 C py 39 -6.714632 2 N s 426 6.023743 16 N s 44 -5.868128 2 N px 430 5.658870 16 N s 126 -5.330845 5 C s Vector 236 Occ=0.000000D+00 E= 1.277338D+00 MO Center= 7.0D-01, 4.9D-01, 2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.344614 9 C s 372 7.273590 14 O s 430 6.921604 16 N s 459 -6.290169 17 O s 200 -5.422958 8 C py 432 5.192747 16 N py 14 4.754397 1 O s 316 4.705171 12 N py 132 4.512272 5 C py 97 4.452246 4 C s Vector 237 Occ=0.000000D+00 E= 1.281695D+00 MO Center= -5.8D-01, -4.7D-01, -4.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 12.994381 8 C s 43 10.359740 2 N s 488 -7.441880 18 O s 431 -6.956540 16 N px 169 6.698221 7 C s 72 -6.209737 3 O s 257 6.108549 10 C px 459 5.666637 17 O s 102 5.530028 4 C px 314 -5.555798 12 N s Vector 238 Occ=0.000000D+00 E= 1.285473D+00 MO Center= -3.2D-02, -1.4D-01, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.065996 2 N s 169 8.940235 7 C s 14 -8.566780 1 O s 126 -4.700532 5 C s 133 4.595651 5 C pz 194 -4.405643 8 C s 130 -4.357117 5 C s 165 4.360622 7 C s 102 3.935484 4 C px 103 3.761494 4 C py Vector 239 Occ=0.000000D+00 E= 1.290832D+00 MO Center= 4.1D-01, -6.2D-01, 1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 14.370966 10 C s 126 7.396318 5 C s 194 -5.396430 8 C s 39 5.342161 2 N s 314 -5.147352 12 N s 195 -4.944579 8 C px 224 -4.291925 9 C px 97 -4.239150 4 C s 257 4.249201 10 C px 223 4.104046 9 C s Vector 240 Occ=0.000000D+00 E= 1.298261D+00 MO Center= -1.5D-01, 2.5D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.138477 11 C s 314 -8.790701 12 N s 343 7.808578 13 O s 169 -6.604273 7 C s 252 -4.396188 10 C s 430 -4.353927 16 N s 130 3.947248 5 C s 257 3.960087 10 C px 372 -3.867647 14 O s 133 -3.728481 5 C pz Vector 241 Occ=0.000000D+00 E= 1.307336D+00 MO Center= -5.6D-01, -3.7D-01, -2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 8.649260 13 O s 126 8.605223 5 C s 314 -7.734969 12 N s 165 -5.097128 7 C s 194 -5.033691 8 C s 430 5.052995 16 N s 257 4.700917 10 C px 14 -4.230910 1 O s 459 -4.123682 17 O s 200 -3.922042 8 C py Vector 242 Occ=0.000000D+00 E= 1.311126D+00 MO Center= 8.2D-01, 6.7D-01, 4.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 9.921911 10 C s 314 -8.792759 12 N s 126 -6.353724 5 C s 14 -4.875268 1 O s 343 4.792709 13 O s 368 -4.668146 14 O s 43 4.424598 2 N s 194 4.317520 8 C s 225 4.232978 9 C py 546 -3.852663 23 H s Vector 243 Occ=0.000000D+00 E= 1.312612D+00 MO Center= 1.0D+00, -5.7D-02, 1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -11.607731 14 O s 314 11.532721 12 N s 488 -6.704728 18 O s 317 6.477264 12 N pz 97 -6.107767 4 C s 43 5.649579 2 N s 343 5.289913 13 O s 252 4.840399 10 C s 431 -4.861759 16 N px 316 -4.687653 12 N py Vector 244 Occ=0.000000D+00 E= 1.324738D+00 MO Center= 1.7D-01, -9.7D-02, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 14.220967 12 N s 257 -9.979286 10 C px 252 -8.628041 10 C s 343 -4.980326 13 O s 397 4.775288 15 O s 97 4.606470 4 C s 372 -4.596543 14 O s 199 -4.430660 8 C px 225 -4.411684 9 C py 228 4.256608 9 C px Vector 245 Occ=0.000000D+00 E= 1.328634D+00 MO Center= 1.4D-01, 5.3D-01, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.270377 9 C s 194 -12.394676 8 C s 97 -10.492887 4 C s 169 -9.554674 7 C s 397 -8.054135 15 O s 133 -5.275689 5 C pz 165 -5.153648 7 C s 343 -5.009447 13 O s 43 4.713242 2 N s 426 4.142333 16 N s Vector 246 Occ=0.000000D+00 E= 1.335364D+00 MO Center= 2.6D-01, -9.1D-02, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 12.164468 10 C s 459 11.424909 17 O s 343 -9.846134 13 O s 223 -8.645802 9 C s 281 -8.570755 11 C s 169 -8.082211 7 C s 126 7.160405 5 C s 488 -7.196136 18 O s 314 6.954049 12 N s 430 -6.584726 16 N s Vector 247 Occ=0.000000D+00 E= 1.346548D+00 MO Center= -2.3D-02, -6.0D-02, -1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.743127 11 C s 43 -9.006064 2 N s 372 7.227709 14 O s 314 -7.077071 12 N s 397 5.695877 15 O s 169 5.325946 7 C s 126 5.178732 5 C s 253 5.202003 10 C px 225 -4.936709 9 C py 97 -4.833320 4 C s Vector 248 Occ=0.000000D+00 E= 1.348976D+00 MO Center= 6.5D-01, 1.8D-01, 4.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 9.853628 13 O s 97 8.801823 4 C s 43 -8.381170 2 N s 126 -8.243529 5 C s 252 7.186382 10 C s 224 -7.137859 9 C px 372 -6.871219 14 O s 316 -6.109948 12 N py 194 -5.970693 8 C s 317 5.852273 12 N pz Vector 249 Occ=0.000000D+00 E= 1.352509D+00 MO Center= -1.8D-02, 9.8D-02, -1.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.690442 11 C s 169 10.545759 7 C s 223 8.606313 9 C s 488 8.402193 18 O s 14 -8.286456 1 O s 252 -8.152701 10 C s 72 7.476609 3 O s 133 7.339452 5 C pz 343 -7.003902 13 O s 194 -6.940837 8 C s Vector 250 Occ=0.000000D+00 E= 1.361797D+00 MO Center= -3.7D-01, -3.0D-01, -8.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -12.904121 5 C s 43 11.989544 2 N s 281 -8.450231 11 C s 97 7.128962 4 C s 426 6.478665 16 N s 99 6.207653 4 C py 68 6.015717 3 O s 223 -5.739157 9 C s 14 -5.570570 1 O s 455 -5.438305 17 O s Vector 251 Occ=0.000000D+00 E= 1.370341D+00 MO Center= -4.7D-02, -7.1D-01, -1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 21.921272 11 C s 72 12.975976 3 O s 314 -11.405401 12 N s 194 -10.303401 8 C s 43 -10.034560 2 N s 98 -8.564161 4 C px 44 8.169554 2 N px 14 -7.586977 1 O s 372 6.693726 14 O s 45 -5.936796 2 N py Vector 252 Occ=0.000000D+00 E= 1.379774D+00 MO Center= -2.6D-01, 1.3D-01, -1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 23.491531 16 N s 43 9.889300 2 N s 488 -9.555062 18 O s 169 9.017377 7 C s 372 8.219813 14 O s 459 -7.918606 17 O s 14 -7.872720 1 O s 199 7.885133 8 C px 200 -6.280160 8 C py 314 -6.218540 12 N s Vector 253 Occ=0.000000D+00 E= 1.384595D+00 MO Center= -1.0D-01, -1.5D-01, -2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.559461 7 C s 194 7.646422 8 C s 314 6.097961 12 N s 200 5.810172 8 C py 252 5.558698 10 C s 257 -5.551122 10 C px 132 -4.866858 5 C py 343 -4.878905 13 O s 426 -4.742189 16 N s 43 4.206395 2 N s Vector 254 Occ=0.000000D+00 E= 1.394999D+00 MO Center= 1.8D-01, 1.3D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.637646 2 N s 281 -11.480878 11 C s 314 -10.194183 12 N s 194 9.299576 8 C s 126 -8.752880 5 C s 252 7.512129 10 C s 97 7.404936 4 C s 343 7.218054 13 O s 459 -6.616792 17 O s 14 -6.384355 1 O s Vector 255 Occ=0.000000D+00 E= 1.412767D+00 MO Center= -7.1D-01, 2.7D-01, -3.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -12.453035 18 O s 430 12.064666 16 N s 169 10.507244 7 C s 431 -9.473077 16 N px 199 9.216770 8 C px 252 9.160121 10 C s 133 7.845251 5 C pz 281 -7.241999 11 C s 194 7.102119 8 C s 126 -6.835988 5 C s Vector 256 Occ=0.000000D+00 E= 1.417670D+00 MO Center= -9.3D-01, -3.6D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 13.133376 17 O s 72 12.765953 3 O s 194 12.640239 8 C s 126 -10.817886 5 C s 14 -10.336016 1 O s 97 9.863298 4 C s 431 -9.026851 16 N px 44 8.333684 2 N px 132 -8.188684 5 C py 488 -8.009766 18 O s Vector 257 Occ=0.000000D+00 E= 1.422187D+00 MO Center= -9.6D-02, -5.7D-02, -3.3D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.979274 9 C s 194 -9.196140 8 C s 459 7.114338 17 O s 97 6.958958 4 C s 43 -6.091457 2 N s 430 -5.679756 16 N s 225 -5.140946 9 C py 126 4.780628 5 C s 343 4.245180 13 O s 254 -4.183025 10 C py Vector 258 Occ=0.000000D+00 E= 1.424784D+00 MO Center= -3.6D-01, 7.7D-01, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 12.371443 16 N s 488 -12.073113 18 O s 97 11.819585 4 C s 223 -11.685568 9 C s 252 11.214223 10 C s 225 8.925027 9 C py 281 -8.283097 11 C s 43 -6.845909 2 N s 253 -6.453768 10 C px 484 6.436565 18 O s Vector 259 Occ=0.000000D+00 E= 1.440702D+00 MO Center= -7.3D-01, 8.4D-02, -5.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -9.581244 4 C s 43 9.122055 2 N s 126 8.419805 5 C s 488 -7.647338 18 O s 484 5.641062 18 O s 169 4.594080 7 C s 459 4.597145 17 O s 430 4.533959 16 N s 431 -4.313915 16 N px 165 3.910283 7 C s Vector 260 Occ=0.000000D+00 E= 1.445402D+00 MO Center= -7.1D-01, -5.0D-01, -3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -17.180306 16 N s 43 16.678732 2 N s 72 -12.514572 3 O s 459 10.779586 17 O s 97 -8.094879 4 C s 103 7.480290 4 C py 44 -7.337158 2 N px 102 6.994585 4 C px 257 6.262365 10 C px 286 -5.894293 11 C px Vector 261 Occ=0.000000D+00 E= 1.455111D+00 MO Center= -7.3D-01, -1.4D-02, -7.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.636758 7 C s 165 12.306868 7 C s 130 -8.356677 5 C s 133 7.467617 5 C pz 252 -7.434292 10 C s 194 5.883204 8 C s 281 5.552035 11 C s 102 5.202796 4 C px 126 5.052447 5 C s 223 4.984788 9 C s Vector 262 Occ=0.000000D+00 E= 1.465517D+00 MO Center= -4.1D-01, 2.4D-01, -6.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.561722 4 C s 169 10.151655 7 C s 281 -10.179912 11 C s 126 -8.794427 5 C s 165 6.166933 7 C s 314 6.152537 12 N s 282 5.641624 11 C px 195 5.455506 8 C px 225 5.399284 9 C py 133 4.914379 5 C pz Vector 263 Occ=0.000000D+00 E= 1.466676D+00 MO Center= 2.2D-01, 3.9D-02, 6.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 14.555508 8 C s 430 -13.281640 16 N s 459 12.089438 17 O s 169 -7.863485 7 C s 252 -7.762274 10 C s 165 -7.495776 7 C s 372 5.805629 14 O s 343 -5.756946 13 O s 397 -5.388737 15 O s 72 -5.258087 3 O s Vector 264 Occ=0.000000D+00 E= 1.469115D+00 MO Center= -4.7D-01, -2.8D-01, -6.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -18.393048 8 C s 126 16.734779 5 C s 169 -12.045366 7 C s 97 -10.394568 4 C s 223 8.983310 9 C s 488 -7.683530 18 O s 314 -7.369891 12 N s 252 -6.558880 10 C s 39 -5.896553 2 N s 99 -5.511813 4 C py Vector 265 Occ=0.000000D+00 E= 1.490579D+00 MO Center= -6.5D-01, -1.3D+00, -3.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -13.923323 3 O s 281 13.941871 11 C s 14 13.229444 1 O s 44 -12.948857 2 N px 126 -10.647771 5 C s 68 8.403614 3 O s 10 -8.121263 1 O s 169 7.574658 7 C s 102 7.375567 4 C px 286 -7.250571 11 C px Vector 266 Occ=0.000000D+00 E= 1.499283D+00 MO Center= -4.0D-01, 3.0D-02, -4.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.530765 5 C s 72 -6.623678 3 O s 281 -6.402260 11 C s 98 6.306224 4 C px 165 6.023721 7 C s 44 -5.857456 2 N px 257 5.185033 10 C px 194 -4.854117 8 C s 224 4.763363 9 C px 287 -4.148633 11 C py Vector 267 Occ=0.000000D+00 E= 1.508558D+00 MO Center= -2.6D-01, -1.5D-01, -6.4D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 26.559260 4 C s 126 -18.893122 5 C s 252 11.052792 10 C s 281 -10.133850 11 C s 282 9.460561 11 C px 254 8.745155 10 C py 196 -8.518352 8 C py 223 -7.454199 9 C s 225 7.265808 9 C py 127 -6.563741 5 C px Vector 268 Occ=0.000000D+00 E= 1.511526D+00 MO Center= -3.9D-02, -1.2D-01, -3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 20.815014 9 C s 281 15.257273 11 C s 252 -14.865338 10 C s 194 -9.808106 8 C s 282 -7.949706 11 C px 126 -7.455642 5 C s 98 -7.404597 4 C px 253 6.329365 10 C px 488 -6.302404 18 O s 97 -6.199308 4 C s Vector 269 Occ=0.000000D+00 E= 1.521043D+00 MO Center= -5.3D-01, 2.5D-01, -5.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.762418 7 C s 430 8.687891 16 N s 459 -8.667310 17 O s 43 6.800968 2 N s 281 6.203594 11 C s 199 5.328912 8 C px 314 -5.313128 12 N s 102 5.000446 4 C px 257 4.780387 10 C px 455 4.684291 17 O s Vector 270 Occ=0.000000D+00 E= 1.526141D+00 MO Center= -9.7D-02, 2.5D-01, -4.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 14.712436 8 C s 169 -12.992355 7 C s 430 -11.808454 16 N s 224 10.552489 9 C px 165 -10.392046 7 C s 254 -9.974586 10 C py 98 -6.778917 4 C px 252 -6.381373 10 C s 282 -6.311817 11 C px 14 6.116888 1 O s Vector 271 Occ=0.000000D+00 E= 1.537220D+00 MO Center= -1.9D-02, -1.5D-01, -4.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.255195 7 C s 126 8.409911 5 C s 43 7.920728 2 N s 165 7.866784 7 C s 194 -7.610899 8 C s 252 -6.959967 10 C s 130 -5.640512 5 C s 430 5.463575 16 N s 199 4.946202 8 C px 314 4.866073 12 N s Vector 272 Occ=0.000000D+00 E= 1.541064D+00 MO Center= 3.6D-01, 1.1D-01, -3.2D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 23.077236 9 C s 252 -14.981047 10 C s 253 7.292162 10 C px 225 -7.084920 9 C py 97 -6.448448 4 C s 194 -6.297167 8 C s 219 -4.758779 9 C s 43 -4.615526 2 N s 126 4.558360 5 C s 72 4.367503 3 O s Vector 273 Occ=0.000000D+00 E= 1.556951D+00 MO Center= 9.5D-02, -1.3D-01, -1.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 17.152405 9 C s 252 -14.005336 10 C s 195 -13.175444 8 C px 194 -12.779219 8 C s 224 -10.149995 9 C px 281 7.516076 11 C s 254 7.351003 10 C py 197 -5.424295 8 C pz 43 -5.165542 2 N s 14 4.877112 1 O s Vector 274 Occ=0.000000D+00 E= 1.562590D+00 MO Center= 6.9D-02, -4.0D-03, -2.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 18.185265 5 C s 252 -15.602385 10 C s 97 -11.699728 4 C s 281 9.899244 11 C s 546 -8.204153 23 H s 488 5.721051 18 O s 99 -5.387491 4 C py 196 5.372887 8 C py 283 5.350890 11 C py 401 5.373440 15 O s Vector 275 Occ=0.000000D+00 E= 1.584227D+00 MO Center= -5.3D-01, 6.3D-01, -2.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 20.283807 5 C s 196 11.618816 8 C py 426 -8.377958 16 N s 427 -8.371442 16 N px 194 -6.636179 8 C s 455 6.292147 17 O s 197 5.747542 8 C pz 281 -5.652783 11 C s 484 -5.265290 18 O s 127 4.628752 5 C px Vector 276 Occ=0.000000D+00 E= 1.590284D+00 MO Center= -9.0D-01, 9.0D-02, -6.8D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 19.755050 5 C s 169 -13.186373 7 C s 252 -9.643614 10 C s 130 7.600507 5 C s 43 -7.355504 2 N s 430 -7.159504 16 N s 97 -6.852405 4 C s 99 -5.938349 4 C py 72 5.653604 3 O s 283 5.293665 11 C py Vector 277 Occ=0.000000D+00 E= 1.599211D+00 MO Center= 3.6D-01, -1.4D-01, -1.5D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.074335 11 C s 223 10.798690 9 C s 97 -10.260681 4 C s 194 -9.489257 8 C s 126 9.224610 5 C s 314 -5.893620 12 N s 43 5.666463 2 N s 252 -5.488098 10 C s 99 -5.101128 4 C py 169 4.933201 7 C s Vector 278 Occ=0.000000D+00 E= 1.614768D+00 MO Center= -7.1D-01, -2.5D-02, -4.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 28.557034 5 C s 194 -25.766563 8 C s 252 -20.501185 10 C s 223 11.451387 9 C s 196 9.888168 8 C py 43 -8.991885 2 N s 99 -8.925841 4 C py 169 -8.151834 7 C s 225 -7.822387 9 C py 397 7.371147 15 O s Vector 279 Occ=0.000000D+00 E= 1.621332D+00 MO Center= 8.7D-02, 1.3D-01, -1.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 17.186804 9 C s 281 -15.454855 11 C s 97 13.805921 4 C s 126 -12.500255 5 C s 254 -10.304907 10 C py 99 9.538495 4 C py 283 -8.640292 11 C py 127 -5.359214 5 C px 39 5.274686 2 N s 129 -5.107735 5 C pz Vector 280 Occ=0.000000D+00 E= 1.626593D+00 MO Center= -9.9D-01, 1.7D-01, -1.0D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.944848 7 C s 165 10.583741 7 C s 130 -8.185395 5 C s 281 -7.015360 11 C s 430 6.270453 16 N s 133 5.705963 5 C pz 102 4.650776 4 C px 198 -4.285963 8 C s 43 4.149883 2 N s 252 3.810822 10 C s Vector 281 Occ=0.000000D+00 E= 1.632077D+00 MO Center= -7.7D-02, -6.5D-01, -1.9D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 18.135028 11 C s 126 -13.606504 5 C s 165 -8.863469 7 C s 169 -8.278875 7 C s 194 8.219547 8 C s 254 6.440782 10 C py 223 -5.996603 9 C s 127 -5.495882 5 C px 196 -5.498554 8 C py 225 5.162938 9 C py Vector 282 Occ=0.000000D+00 E= 1.656997D+00 MO Center= -7.7D-01, -3.8D-01, -5.9D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 16.792944 11 C s 252 -11.921774 10 C s 97 -10.220417 4 C s 126 7.575707 5 C s 195 4.891520 8 C px 98 -4.761379 4 C px 282 -3.683132 11 C px 128 3.661463 5 C py 43 3.263097 2 N s 314 3.225888 12 N s Vector 283 Occ=0.000000D+00 E= 1.670089D+00 MO Center= 7.9D-02, -3.3D-01, -3.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.503290 11 C s 97 9.086306 4 C s 39 -7.103543 2 N s 223 -7.121998 9 C s 194 6.877564 8 C s 43 -6.808754 2 N s 254 6.713718 10 C py 283 5.991712 11 C py 430 -5.439163 16 N s 310 -4.782508 12 N s Vector 284 Occ=0.000000D+00 E= 1.675275D+00 MO Center= -6.9D-01, -1.1D+00, -8.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 6.362900 7 C s 169 5.926315 7 C s 252 -5.859767 10 C s 196 4.444420 8 C py 43 -4.245144 2 N s 126 3.747243 5 C s 225 -2.918506 9 C py 128 2.592981 5 C py 401 2.571052 15 O s 516 -2.504538 20 H s Vector 285 Occ=0.000000D+00 E= 1.682900D+00 MO Center= 4.3D-01, -2.5D-01, 2.8D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.735534 5 C s 97 8.126228 4 C s 169 6.652996 7 C s 196 5.886782 8 C py 427 -4.886603 16 N px 282 4.492706 11 C px 484 -4.453703 18 O s 194 -4.422740 8 C s 39 -4.045417 2 N s 98 3.662675 4 C px Vector 286 Occ=0.000000D+00 E= 1.693374D+00 MO Center= -4.9D-01, 1.2D-01, -3.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 19.234339 5 C s 223 -5.388151 9 C s 122 -4.714905 5 C s 195 4.537947 8 C px 97 4.293074 4 C s 128 4.082442 5 C py 196 3.630131 8 C py 282 3.621670 11 C px 281 -3.482363 11 C s 430 3.398061 16 N s Vector 287 Occ=0.000000D+00 E= 1.710730D+00 MO Center= -6.5D-01, -2.0D-02, -4.7D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.824580 5 C s 194 -8.468077 8 C s 97 -7.696352 4 C s 98 -5.060658 4 C px 128 5.077168 5 C py 127 4.744534 5 C px 281 4.200761 11 C s 122 -3.996829 5 C s 397 -3.426778 15 O s 140 -3.243879 5 C dxx Vector 288 Occ=0.000000D+00 E= 1.715676D+00 MO Center= -7.1D-02, -5.5D-01, -3.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.275873 11 C s 252 -10.182756 10 C s 223 9.150607 9 C s 194 -7.438885 8 C s 97 -7.235224 4 C s 165 6.155680 7 C s 169 5.943093 7 C s 129 4.300307 5 C pz 225 -4.125715 9 C py 196 3.993581 8 C py Vector 289 Occ=0.000000D+00 E= 1.721586D+00 MO Center= 5.8D-01, -4.5D-01, 2.1D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.015852 5 C s 223 9.262992 9 C s 252 -7.846457 10 C s 194 -7.574127 8 C s 310 -6.691747 12 N s 98 6.331574 4 C px 283 5.292086 11 C py 97 -4.751080 4 C s 253 4.531980 10 C px 128 -4.094909 5 C py Vector 290 Occ=0.000000D+00 E= 1.733905D+00 MO Center= -5.4D-01, -2.9D-01, -2.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 17.841014 9 C s 252 -13.061195 10 C s 194 -10.880032 8 C s 225 -10.520846 9 C py 126 -7.195661 5 C s 397 7.097254 15 O s 253 7.012331 10 C px 426 -6.484125 16 N s 196 5.989199 8 C py 310 -5.454660 12 N s Vector 291 Occ=0.000000D+00 E= 1.758199D+00 MO Center= 5.0D-01, 6.8D-01, 2.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.966679 9 C s 254 -8.949162 10 C py 281 -8.558628 11 C s 426 -7.671932 16 N s 225 -6.886957 9 C py 196 6.183560 8 C py 126 5.934291 5 C s 283 -4.955203 11 C py 43 -4.353874 2 N s 430 -4.301293 16 N s Vector 292 Occ=0.000000D+00 E= 1.764333D+00 MO Center= -4.1D-01, -3.3D-01, -5.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 14.421427 10 C s 223 -10.580355 9 C s 126 -10.243239 5 C s 225 8.061293 9 C py 98 -7.850662 4 C px 196 -7.620889 8 C py 194 7.206984 8 C s 283 -7.125859 11 C py 253 -6.051932 10 C px 397 -5.647138 15 O s Vector 293 Occ=0.000000D+00 E= 1.778272D+00 MO Center= 4.8D-01, -6.3D-01, 5.2D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.803465 11 C s 224 7.285629 9 C px 254 -6.417587 10 C py 169 -6.269114 7 C s 195 4.849907 8 C px 97 4.814677 4 C s 196 4.784519 8 C py 126 4.446684 5 C s 165 -4.184329 7 C s 39 -3.795367 2 N s Vector 294 Occ=0.000000D+00 E= 1.792600D+00 MO Center= -2.4D-01, -8.3D-02, -4.9D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.748437 5 C s 223 12.194659 9 C s 194 -10.948044 8 C s 225 -10.481678 9 C py 196 10.034084 8 C py 253 9.037383 10 C px 310 -7.460753 12 N s 252 -6.782248 10 C s 397 6.597670 15 O s 281 4.914005 11 C s Vector 295 Occ=0.000000D+00 E= 1.797216D+00 MO Center= -7.9D-01, 3.5D-02, -5.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.791908 5 C s 131 5.079700 5 C px 169 4.335205 7 C s 122 -3.771181 5 C s 252 3.743643 10 C s 127 3.463516 5 C px 148 3.160712 6 H s 310 -3.043829 12 N s 140 -2.755128 5 C dxx 149 2.541287 6 H s Vector 296 Occ=0.000000D+00 E= 1.814880D+00 MO Center= 1.7D-01, 5.5D-01, -1.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.548927 9 C s 224 -11.651249 9 C px 194 -11.054553 8 C s 281 9.657885 11 C s 195 -8.475251 8 C px 310 -7.811596 12 N s 253 6.816200 10 C px 254 5.453884 10 C py 196 -5.412480 8 C py 197 -5.078751 8 C pz Vector 297 Occ=0.000000D+00 E= 1.820181D+00 MO Center= -9.1D-02, 7.5D-01, 4.5D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.296506 5 C s 223 7.533280 9 C s 426 -6.810434 16 N s 195 -6.261164 8 C px 252 -5.625999 10 C s 97 -5.542907 4 C s 310 -5.515015 12 N s 253 4.772168 10 C px 127 4.352061 5 C px 225 -4.229371 9 C py Vector 298 Occ=0.000000D+00 E= 1.833211D+00 MO Center= 4.4D-01, -1.9D-01, 2.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.594281 5 C s 97 -8.536194 4 C s 281 5.011056 11 C s 165 -4.832199 7 C s 122 -4.650440 5 C s 194 4.317249 8 C s 127 4.256832 5 C px 39 -4.029865 2 N s 99 -3.721132 4 C py 140 -3.484490 5 C dxx Vector 299 Occ=0.000000D+00 E= 1.839909D+00 MO Center= 1.2D-02, 7.7D-01, 1.8D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -5.707698 16 N s 39 5.294708 2 N s 252 -4.913477 10 C s 165 -3.865796 7 C s 99 3.680146 4 C py 223 3.205715 9 C s 161 3.048479 7 C s 199 -2.816044 8 C px 311 -2.783196 12 N px 130 2.684781 5 C s Vector 300 Occ=0.000000D+00 E= 1.852078D+00 MO Center= -5.1D-01, -1.9D-01, -5.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 12.401567 7 C s 126 -6.063381 5 C s 161 -5.721859 7 C s 97 -5.569700 4 C s 43 4.668293 2 N s 310 4.290760 12 N s 182 -4.158975 7 C dyy 196 4.080868 8 C py 179 -3.906716 7 C dxx 98 -3.875232 4 C px Vector 301 Occ=0.000000D+00 E= 1.875034D+00 MO Center= -2.6D-01, -6.5D-01, -3.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.387385 5 C s 165 -9.262136 7 C s 223 -9.017890 9 C s 252 7.620883 10 C s 194 5.107124 8 C s 122 -5.069946 5 C s 225 4.089697 9 C py 97 3.678589 4 C s 140 -3.638256 5 C dxx 161 3.626657 7 C s Vector 302 Occ=0.000000D+00 E= 1.898415D+00 MO Center= 2.0D-01, 2.7D-01, 9.7D-03, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.398826 9 C s 126 5.885350 5 C s 194 -5.741792 8 C s 195 -5.482984 8 C px 224 -3.853403 9 C px 128 -3.664910 5 C py 253 3.504241 10 C px 165 -2.942291 7 C s 225 -2.898481 9 C py 311 2.901652 12 N px Vector 303 Occ=0.000000D+00 E= 1.927309D+00 MO Center= 7.4D-01, -1.3D-01, 3.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.331896 12 N s 253 -5.580901 10 C px 426 -5.054248 16 N s 39 -4.655620 2 N s 41 -3.786528 2 N py 194 3.780799 8 C s 428 3.781263 16 N py 281 -3.302126 11 C s 99 -3.231092 4 C py 126 3.208859 5 C s Vector 304 Occ=0.000000D+00 E= 1.936481D+00 MO Center= 9.5D-01, 2.4D-01, 3.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 5.778486 8 C px 310 -5.740599 12 N s 426 5.626787 16 N s 223 -4.384903 9 C s 196 -4.216043 8 C py 428 -4.222194 16 N py 126 3.900850 5 C s 225 3.458318 9 C py 165 -3.336231 7 C s 397 -3.093894 15 O s Vector 305 Occ=0.000000D+00 E= 1.958226D+00 MO Center= 7.4D-01, -2.4D-01, 1.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.273501 11 C s 252 -6.716892 10 C s 99 -5.339060 4 C py 126 -4.520803 5 C s 223 4.488894 9 C s 283 4.301653 11 C py 314 -4.201883 12 N s 194 -4.127969 8 C s 426 4.027265 16 N s 196 -3.946247 8 C py Vector 306 Occ=0.000000D+00 E= 1.960950D+00 MO Center= 2.7D-01, -7.2D-01, 5.0D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.797882 9 C s 310 -10.358108 12 N s 194 -10.221427 8 C s 253 10.219102 10 C px 252 -8.901380 10 C s 97 -7.852762 4 C s 281 6.721461 11 C s 225 -6.644637 9 C py 99 6.443887 4 C py 39 6.323891 2 N s Vector 307 Occ=0.000000D+00 E= 2.006874D+00 MO Center= -8.2D-01, 3.7D-01, -1.9D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.300465 9 C s 426 -8.426530 16 N s 195 -7.780850 8 C px 196 7.553554 8 C py 428 5.512726 16 N py 252 -5.383261 10 C s 281 4.551520 11 C s 225 -4.247623 9 C py 39 3.743174 2 N s 224 -3.708329 9 C px Vector 308 Occ=0.000000D+00 E= 2.021132D+00 MO Center= -3.9D-01, -3.7D-01, -1.9D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -11.812140 16 N s 126 10.798231 5 C s 196 8.274045 8 C py 39 6.750116 2 N s 314 -6.356562 12 N s 223 5.761393 9 C s 310 5.519227 12 N s 225 -5.274122 9 C py 165 -4.989479 7 C s 428 4.486138 16 N py Vector 309 Occ=0.000000D+00 E= 2.039673D+00 MO Center= -6.5D-01, -2.4D-01, -2.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -12.343563 16 N s 39 11.790338 2 N s 196 7.218549 8 C py 99 6.210981 4 C py 43 -5.929232 2 N s 310 -5.619786 12 N s 128 5.293874 5 C py 225 -5.317478 9 C py 252 -4.923622 10 C s 282 -4.116932 11 C px Vector 310 Occ=0.000000D+00 E= 2.052972D+00 MO Center= -6.1D-01, -1.1D+00, -1.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 7.273863 4 C px 223 6.084227 9 C s 310 -6.039920 12 N s 281 -5.952127 11 C s 426 4.853871 16 N s 41 4.532012 2 N py 40 -3.902998 2 N px 10 3.614858 1 O s 194 -3.607754 8 C s 224 -3.467077 9 C px Vector 311 Occ=0.000000D+00 E= 2.057557D+00 MO Center= -5.8D-01, -4.6D-01, -9.4D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 17.061035 2 N s 426 12.107105 16 N s 43 -8.019266 2 N s 169 -6.290695 7 C s 99 5.789412 4 C py 130 5.136873 5 C s 430 -5.086103 16 N s 310 -4.979349 12 N s 41 4.225901 2 N py 35 -3.537627 2 N s Vector 312 Occ=0.000000D+00 E= 2.078387D+00 MO Center= -1.3D+00, 2.5D-01, -4.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 11.504647 16 N s 128 9.808007 5 C py 194 -9.197605 8 C s 39 -7.402982 2 N s 98 -5.139540 4 C px 97 4.324779 4 C s 223 4.179076 9 C s 195 3.883762 8 C px 43 3.746010 2 N s 430 -3.696035 16 N s Vector 313 Occ=0.000000D+00 E= 2.091022D+00 MO Center= -1.0D-01, 2.5D-01, 1.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.278701 9 C s 195 -10.438349 8 C px 281 9.267372 11 C s 98 -6.989863 4 C px 126 -6.770745 5 C s 224 -6.086923 9 C px 194 -5.847904 8 C s 197 -5.341262 8 C pz 97 -4.912027 4 C s 196 -4.843410 8 C py Vector 314 Occ=0.000000D+00 E= 2.105964D+00 MO Center= 3.2D-01, -5.6D-02, 1.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -12.072981 11 C s 39 10.999209 2 N s 98 8.790332 4 C px 252 5.348016 10 C s 194 5.202223 8 C s 128 -5.013428 5 C py 41 3.952868 2 N py 401 -3.863632 15 O s 100 3.449084 4 C pz 546 3.328953 23 H s Vector 315 Occ=0.000000D+00 E= 2.131728D+00 MO Center= -1.0D-01, -2.1D-01, 2.7D-03, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.472758 11 C s 39 4.483481 2 N s 169 -3.895026 7 C s 253 3.734172 10 C px 43 -3.314686 2 N s 254 3.018433 10 C py 130 2.941926 5 C s 426 2.877021 16 N s 97 -2.846510 4 C s 310 -2.723916 12 N s Vector 316 Occ=0.000000D+00 E= 2.153923D+00 MO Center= -1.3D-01, 3.5D-01, 9.4D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.517628 5 C s 196 5.765417 8 C py 195 5.084984 8 C px 129 4.216458 5 C pz 197 3.983155 8 C pz 169 3.838746 7 C s 426 3.705450 16 N s 165 3.676715 7 C s 99 -3.569926 4 C py 224 3.371195 9 C px Vector 317 Occ=0.000000D+00 E= 2.157344D+00 MO Center= 2.2D-01, 1.1D+00, 4.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.443706 5 C s 546 6.140348 23 H s 401 -5.109900 15 O s 281 -4.358640 11 C s 122 -4.198247 5 C s 252 3.987032 10 C s 43 3.221605 2 N s 430 3.165686 16 N s 310 -3.131241 12 N s 140 -3.027493 5 C dxx Vector 318 Occ=0.000000D+00 E= 2.184975D+00 MO Center= -6.4D-02, 9.8D-02, -6.9D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.876638 5 C s 310 7.852212 12 N s 196 6.931610 8 C py 169 6.023077 7 C s 127 5.762669 5 C px 99 -5.732083 4 C py 97 -5.103071 4 C s 426 -4.686075 16 N s 223 -3.952960 9 C s 253 -3.840172 10 C px Vector 319 Occ=0.000000D+00 E= 2.189859D+00 MO Center= 5.0D-01, 9.7D-01, 4.7D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.129325 11 C s 254 5.294163 10 C py 126 -3.943937 5 C s 97 -3.869447 4 C s 426 3.499986 16 N s 169 -3.339736 7 C s 196 -3.344622 8 C py 128 -3.111794 5 C py 283 2.830749 11 C py 43 -2.727640 2 N s Vector 320 Occ=0.000000D+00 E= 2.226989D+00 MO Center= -3.8D-01, -1.6D+00, -1.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.662959 5 C s 223 4.460908 9 C s 426 -3.959557 16 N s 281 -3.822658 11 C s 194 -3.407194 8 C s 112 -3.213845 4 C dxy 97 3.100261 4 C s 196 3.102544 8 C py 195 -3.078936 8 C px 430 2.921738 16 N s Vector 321 Occ=0.000000D+00 E= 2.258153D+00 MO Center= 5.5D-01, 9.3D-01, 4.8D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.580689 11 C s 254 5.877467 10 C py 97 -5.688239 4 C s 252 -5.558693 10 C s 283 4.593318 11 C py 98 -3.624311 4 C px 99 -3.100974 4 C py 223 -2.670510 9 C s 126 2.437786 5 C s 255 2.156711 10 C pz Vector 322 Occ=0.000000D+00 E= 2.272361D+00 MO Center= 2.6D-01, -5.9D-01, 1.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 5.706497 16 N s 281 -4.787352 11 C s 223 -4.122177 9 C s 253 -3.764974 10 C px 97 3.459347 4 C s 252 3.448287 10 C s 225 3.388545 9 C py 310 3.356962 12 N s 296 -2.951950 11 C dxy 195 2.876347 8 C px Vector 323 Occ=0.000000D+00 E= 2.303008D+00 MO Center= -1.9D-02, 8.9D-01, 2.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 14.786250 16 N s 196 -6.646314 8 C py 126 -6.366950 5 C s 223 -5.916185 9 C s 225 4.163169 9 C py 401 -4.139076 15 O s 296 4.039587 11 C dxy 535 3.916834 22 H s 546 3.490277 23 H s 281 3.285302 11 C s Vector 324 Occ=0.000000D+00 E= 2.346599D+00 MO Center= 1.9D-01, 1.0D-01, 2.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.135266 2 N s 238 -3.479877 9 C dxy 314 3.469138 12 N s 126 -3.397954 5 C s 266 2.505097 10 C dxx 223 2.484393 9 C s 99 2.273307 4 C py 372 -2.259741 14 O s 252 2.238691 10 C s 209 -2.042769 8 C dxy Vector 325 Occ=0.000000D+00 E= 2.360145D+00 MO Center= 7.5D-01, 3.0D-02, 4.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.818552 12 N s 426 4.773131 16 N s 43 -3.955596 2 N s 225 3.415977 9 C py 196 -3.153983 8 C py 535 -3.074661 22 H s 257 -2.990093 10 C px 72 2.889786 3 O s 401 -2.829167 15 O s 329 -2.793878 12 N dzz Vector 326 Occ=0.000000D+00 E= 2.372920D+00 MO Center= -3.8D-01, -4.8D-01, -4.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.261856 10 C s 281 -2.842923 11 C s 310 -2.725584 12 N s 97 2.608383 4 C s 223 -2.564680 9 C s 194 1.774211 8 C s 324 1.580985 12 N dxx 126 -1.539732 5 C s 329 1.498838 12 N dzz 169 1.471802 7 C s Vector 327 Occ=0.000000D+00 E= 2.393914D+00 MO Center= 9.0D-01, -5.8D-01, 4.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 4.829698 12 N s 281 4.213325 11 C s 535 4.132533 22 H s 310 4.109851 12 N s 257 -3.789240 10 C px 426 3.677838 16 N s 298 -3.300956 11 C dyy 324 -3.153444 12 N dxx 277 -3.055342 11 C s 296 3.036057 11 C dxy Vector 328 Occ=0.000000D+00 E= 2.417181D+00 MO Center= 4.4D-02, 3.0D-01, 1.6D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.505594 2 N s 223 3.947752 9 C s 535 3.806224 22 H s 298 -3.514663 11 C dyy 254 -3.298393 10 C py 225 -3.028982 9 C py 266 2.997348 10 C dxx 397 2.975728 15 O s 296 2.922454 11 C dxy 252 -2.751643 10 C s Vector 329 Occ=0.000000D+00 E= 2.436314D+00 MO Center= 9.0D-01, -1.1D-02, 5.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.282701 16 N s 39 5.322822 2 N s 281 3.791783 11 C s 196 -3.548572 8 C py 126 -3.375881 5 C s 314 -3.190088 12 N s 252 -2.914149 10 C s 267 -2.691408 10 C dxy 401 -2.139090 15 O s 430 2.097330 16 N s Vector 330 Occ=0.000000D+00 E= 2.445885D+00 MO Center= 8.3D-01, 1.9D-01, 3.9D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.832603 10 C s 314 3.485594 12 N s 126 -3.287104 5 C s 281 -3.103274 11 C s 257 -3.045104 10 C px 225 2.833460 9 C py 310 2.799367 12 N s 397 -2.398870 15 O s 99 2.220071 4 C py 267 -2.219190 10 C dxy Vector 331 Occ=0.000000D+00 E= 2.505493D+00 MO Center= -2.0D-01, 1.4D+00, 3.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 -5.172809 12 N s 223 4.893345 9 C s 399 -3.344484 15 O py 238 -3.247497 9 C dxy 314 2.987583 12 N s 195 -2.795235 8 C px 401 2.802853 15 O s 455 2.721154 17 O s 225 -2.665085 9 C py 194 -2.489384 8 C s Vector 332 Occ=0.000000D+00 E= 2.535983D+00 MO Center= 7.4D-01, 1.5D+00, 6.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 15.604246 15 O s 426 -7.799975 16 N s 225 -6.841196 9 C py 252 -5.904270 10 C s 196 5.822404 8 C py 398 -5.357594 15 O px 455 4.926251 17 O s 126 4.781560 5 C s 240 -4.733175 9 C dyy 545 -4.547240 23 H s Vector 333 Occ=0.000000D+00 E= 2.600295D+00 MO Center= 6.2D-01, 3.2D-01, 4.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 4.649876 11 C dxy 252 4.210221 10 C s 126 4.168650 5 C s 455 -4.042100 17 O s 368 -3.965248 14 O s 430 -3.958841 16 N s 219 3.873657 9 C s 269 -3.824314 10 C dyy 397 -3.789080 15 O s 112 3.690462 4 C dxy Vector 334 Occ=0.000000D+00 E= 2.612632D+00 MO Center= 1.6D-01, 1.9D+00, 6.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 9.552009 17 O s 194 6.815042 8 C s 430 5.513775 16 N s 252 5.299669 10 C s 314 -5.133424 12 N s 224 5.032466 9 C px 195 4.983672 8 C px 397 -4.923226 15 O s 428 -4.593202 16 N py 223 -4.396658 9 C s Vector 335 Occ=0.000000D+00 E= 2.630345D+00 MO Center= 1.1D+00, 1.3D-01, 4.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.207910 2 N s 314 -4.589544 12 N s 397 4.435457 15 O s 401 4.447972 15 O s 257 4.365245 10 C px 225 -4.143896 9 C py 339 -4.008777 13 O s 224 -3.541583 9 C px 368 -3.443459 14 O s 195 -3.370597 8 C px Vector 336 Occ=0.000000D+00 E= 2.647244D+00 MO Center= -1.5D-01, -1.3D+00, -2.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.588886 3 O s 43 6.337964 2 N s 169 5.805935 7 C s 39 -5.460061 2 N s 126 -5.163519 5 C s 97 3.622874 4 C s 368 -3.374929 14 O s 339 3.316475 13 O s 69 3.050805 3 O px 10 3.003515 1 O s Vector 337 Occ=0.000000D+00 E= 2.651829D+00 MO Center= -2.8D-01, -7.6D-02, -3.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.469734 1 O s 339 -4.600665 13 O s 484 4.606876 18 O s 39 -3.917055 2 N s 43 3.906263 2 N s 314 -3.748188 12 N s 427 3.754631 16 N px 41 3.047356 2 N py 195 -2.985162 8 C px 428 2.994813 16 N py Vector 338 Occ=0.000000D+00 E= 2.680438D+00 MO Center= -1.4D-01, -4.3D-01, 1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.614236 1 O s 484 -5.304388 18 O s 126 4.986544 5 C s 223 -4.546515 9 C s 40 -4.156001 2 N px 98 3.955583 4 C px 427 -3.953593 16 N px 339 -3.783992 13 O s 169 -3.724908 7 C s 41 3.371445 2 N py Vector 339 Occ=0.000000D+00 E= 2.683437D+00 MO Center= -1.6D+00, 3.9D-01, -3.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 6.905568 18 O s 426 -5.489807 16 N s 68 -4.700673 3 O s 430 4.576505 16 N s 427 4.253969 16 N px 223 4.114139 9 C s 128 -3.923794 5 C py 485 3.795314 18 O px 195 -3.775492 8 C px 39 3.342761 2 N s Vector 340 Occ=0.000000D+00 E= 2.702121D+00 MO Center= 2.4D-01, -7.7D-01, 7.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.721234 11 C s 68 5.666736 3 O s 40 5.358214 2 N px 339 -5.370739 13 O s 10 -5.229469 1 O s 98 -4.443781 4 C px 97 -4.028364 4 C s 372 3.840245 14 O s 194 -3.494003 8 C s 368 3.299226 14 O s Vector 341 Occ=0.000000D+00 E= 2.743624D+00 MO Center= -7.1D-02, 9.3D-01, 2.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.549970 16 N s 194 -6.044715 8 C s 546 4.576636 23 H s 459 -4.459771 17 O s 43 -4.384080 2 N s 296 -4.296506 11 C dxy 484 4.074691 18 O s 112 -3.842805 4 C dxy 427 3.342063 16 N px 535 -3.207503 22 H s Vector 342 Occ=0.000000D+00 E= 2.748035D+00 MO Center= 2.4D+00, -1.3D-01, 9.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 8.245261 12 N s 223 -6.148125 9 C s 194 5.081387 8 C s 368 4.932843 14 O s 257 -4.554582 10 C px 252 4.165193 10 C s 224 4.058567 9 C px 343 -3.701153 13 O s 253 -3.358020 10 C px 195 2.921096 8 C px Vector 343 Occ=0.000000D+00 E= 2.772736D+00 MO Center= 5.4D-01, 1.4D+00, 5.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 5.271921 15 O s 545 -4.959897 23 H s 314 -3.532830 12 N s 225 -2.980436 9 C py 169 -2.945504 7 C s 39 2.597002 2 N s 229 2.550328 9 C py 455 2.458533 17 O s 546 2.318730 23 H s 267 2.208419 10 C dxy Vector 344 Occ=0.000000D+00 E= 2.811397D+00 MO Center= -1.1D-01, 6.7D-02, -2.1D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.199292 11 C s 126 4.062171 5 C s 252 -3.717098 10 C s 238 3.529136 9 C dxy 112 -3.152279 4 C dxy 296 -3.151374 11 C dxy 546 -3.154446 23 H s 122 -3.041531 5 C s 459 3.036561 17 O s 209 2.832133 8 C dxy Vector 345 Occ=0.000000D+00 E= 2.822316D+00 MO Center= -8.3D-01, -1.7D+00, -3.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.756106 2 N s 39 5.815019 2 N s 430 -4.952695 16 N s 223 3.922966 9 C s 281 -3.765479 11 C s 72 -3.324655 3 O s 41 3.089062 2 N py 103 3.012734 4 C py 54 -2.786202 2 N dxy 14 -2.670395 1 O s Vector 346 Occ=0.000000D+00 E= 2.892967D+00 MO Center= -6.9D-01, -6.5D-01, -7.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.512220 7 C s 43 7.129850 2 N s 130 -6.146231 5 C s 133 5.551483 5 C pz 102 4.332316 4 C px 430 4.314854 16 N s 126 4.132926 5 C s 72 -3.658650 3 O s 199 3.569876 8 C px 131 -2.861035 5 C px Vector 347 Occ=0.000000D+00 E= 2.936336D+00 MO Center= -9.0D-01, 1.7D+00, -2.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -5.679145 16 N s 397 5.558886 15 O s 126 -4.352109 5 C s 225 -3.445315 9 C py 430 -3.373276 16 N s 281 3.313970 11 C s 98 -3.237789 4 C px 252 -3.098018 10 C s 459 3.014524 17 O s 223 2.789244 9 C s Vector 348 Occ=0.000000D+00 E= 2.978869D+00 MO Center= -6.2D-01, -1.3D-01, -7.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.008915 5 C s 281 -10.002434 11 C s 98 7.206943 4 C px 195 6.153528 8 C px 223 -5.008200 9 C s 196 4.800834 8 C py 224 4.598016 9 C px 169 -4.496742 7 C s 430 -4.459397 16 N s 39 4.093759 2 N s Vector 349 Occ=0.000000D+00 E= 2.991807D+00 MO Center= -2.4D-01, 1.9D-01, -4.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.367826 5 C s 194 -4.912241 8 C s 223 -2.780350 9 C s 195 2.717847 8 C px 282 2.425949 11 C px 128 2.384287 5 C py 196 2.222970 8 C py 197 2.152082 8 C pz 426 2.157488 16 N s 238 2.137638 9 C dxy Vector 350 Occ=0.000000D+00 E= 3.026098D+00 MO Center= -7.1D-01, -6.8D-02, -1.1D+00, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.877463 5 C s 169 -5.881493 7 C s 97 -4.853850 4 C s 430 -4.513643 16 N s 488 3.556687 18 O s 98 3.528361 4 C px 397 3.075690 15 O s 130 3.015711 5 C s 132 3.011152 5 C py 128 -2.944403 5 C py Vector 351 Occ=0.000000D+00 E= 3.035959D+00 MO Center= -9.3D-01, 1.0D-02, -1.2D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.824348 7 C s 194 4.246489 8 C s 43 3.272497 2 N s 72 -3.268250 3 O s 99 -2.902788 4 C py 44 -2.672918 2 N px 525 2.513755 21 H s 132 2.406738 5 C py 102 2.273346 4 C px 223 -2.258653 9 C s Vector 352 Occ=0.000000D+00 E= 3.065035D+00 MO Center= 6.4D-02, 5.4D-01, -2.9D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.065382 7 C s 430 2.921999 16 N s 546 -2.719185 23 H s 281 2.587847 11 C s 314 -2.496636 12 N s 223 2.417850 9 C s 97 -2.349079 4 C s 372 2.319245 14 O s 455 -1.993633 17 O s 310 -1.932918 12 N s Vector 353 Occ=0.000000D+00 E= 3.087980D+00 MO Center= 3.8D-01, 1.4D+00, 4.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 6.130896 23 H s 126 6.053176 5 C s 545 -3.808784 23 H s 223 -3.330810 9 C s 455 3.191330 17 O s 200 3.040009 8 C py 99 -2.668473 4 C py 432 -2.613304 16 N py 430 -2.487333 16 N s 283 2.412757 11 C py Vector 354 Occ=0.000000D+00 E= 3.096177D+00 MO Center= 4.8D-01, -2.0D-01, 8.2D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.896026 5 C s 223 3.441552 9 C s 252 -3.236271 10 C s 194 -2.692582 8 C s 165 -2.445792 7 C s 281 2.385380 11 C s 225 -2.367374 9 C py 401 2.363668 15 O s 426 -2.267467 16 N s 314 2.217016 12 N s Vector 355 Occ=0.000000D+00 E= 3.181437D+00 MO Center= 2.4D-01, -6.7D-02, -1.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.436741 11 C s 223 7.311577 9 C s 97 -6.330096 4 C s 252 -5.853029 10 C s 253 4.119754 10 C px 282 -3.714669 11 C px 14 -3.663647 1 O s 283 2.841167 11 C py 126 2.743849 5 C s 277 -2.732406 11 C s Vector 356 Occ=0.000000D+00 E= 3.190059D+00 MO Center= -1.5D-01, -4.7D-01, -4.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.780605 4 C s 281 -5.189311 11 C s 194 4.276147 8 C s 252 3.384700 10 C s 126 -2.698795 5 C s 535 -2.613395 22 H s 253 -2.576767 10 C px 277 2.583670 11 C s 147 -2.459841 6 H s 282 2.452679 11 C px Vector 357 Occ=0.000000D+00 E= 3.213553D+00 MO Center= 9.1D-02, 1.4D-01, -1.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.912705 9 C s 43 3.283495 2 N s 254 -2.792900 10 C py 14 -2.265685 1 O s 343 2.154952 13 O s 430 1.903994 16 N s 313 1.856660 12 N pz 455 -1.818402 17 O s 545 1.820397 23 H s 427 1.655122 16 N px Vector 358 Occ=0.000000D+00 E= 3.239404D+00 MO Center= -7.3D-01, -2.7D-01, -6.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.721743 11 C s 97 -5.721679 4 C s 126 5.522001 5 C s 194 -5.305758 8 C s 252 -4.036364 10 C s 165 3.376754 7 C s 283 3.255458 11 C py 72 3.184946 3 O s 147 -2.915986 6 H s 253 2.786155 10 C px Vector 359 Occ=0.000000D+00 E= 3.284373D+00 MO Center= -6.6D-01, -3.7D-01, -6.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.408998 11 C s 252 -5.272514 10 C s 223 4.803865 9 C s 147 -4.184542 6 H s 127 -3.763461 5 C px 165 -3.544522 7 C s 253 3.248069 10 C px 97 -3.099623 4 C s 283 3.005995 11 C py 282 -2.826592 11 C px Vector 360 Occ=0.000000D+00 E= 3.290781D+00 MO Center= 1.5D+00, -7.4D-02, 2.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.684420 12 N s 372 -5.194190 14 O s 339 5.089208 13 O s 343 -4.754278 13 O s 368 4.708921 14 O s 43 -2.668997 2 N s 194 2.213720 8 C s 126 1.917486 5 C s 397 1.905786 15 O s 257 -1.779680 10 C px Vector 361 Occ=0.000000D+00 E= 3.310474D+00 MO Center= -5.2D-01, 7.3D-01, -5.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 9.108164 16 N s 459 -5.734796 17 O s 455 4.282715 17 O s 200 -3.589309 8 C py 343 3.446490 13 O s 314 -3.284751 12 N s 488 -2.954517 18 O s 72 2.649570 3 O s 432 2.421559 16 N py 194 2.400033 8 C s Vector 362 Occ=0.000000D+00 E= 3.328920D+00 MO Center= -1.6D-01, -5.8D-01, -7.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.804671 2 N s 314 -5.551026 12 N s 372 4.735743 14 O s 126 4.235723 5 C s 368 -3.968046 14 O s 10 3.833244 1 O s 257 3.808213 10 C px 430 3.808841 16 N s 488 -3.558718 18 O s 14 -3.495511 1 O s Vector 363 Occ=0.000000D+00 E= 3.340253D+00 MO Center= -2.9D-01, 9.0D-01, -3.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.419255 16 N s 455 5.993369 17 O s 459 -5.546145 17 O s 368 3.407803 14 O s 126 3.297186 5 C s 488 -3.088421 18 O s 223 -2.649520 9 C s 339 2.270956 13 O s 314 2.204335 12 N s 195 2.118033 8 C px Vector 364 Occ=0.000000D+00 E= 3.354638D+00 MO Center= 2.4D+00, -1.4D-01, 9.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 11.646620 13 O s 372 -11.094582 14 O s 339 -9.765283 13 O s 368 9.546144 14 O s 223 -5.996404 9 C s 317 5.930413 12 N pz 316 -5.415887 12 N py 252 3.595870 10 C s 225 3.217812 9 C py 397 -3.202829 15 O s Vector 365 Occ=0.000000D+00 E= 3.370453D+00 MO Center= -5.0D-01, 3.2D-01, -1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 -10.031708 17 O s 43 9.957597 2 N s 455 7.600264 17 O s 72 -5.651681 3 O s 430 5.419412 16 N s 223 -4.964056 9 C s 68 4.721444 3 O s 488 4.386920 18 O s 431 4.320527 16 N px 343 -4.063122 13 O s Vector 366 Occ=0.000000D+00 E= 3.388958D+00 MO Center= -1.1D+00, -2.0D+00, -5.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 12.888940 3 O s 14 -11.251808 1 O s 68 -9.495146 3 O s 44 8.267378 2 N px 10 7.868024 1 O s 45 -4.105833 2 N py 484 3.902235 18 O s 46 3.657871 2 N pz 430 3.626789 16 N s 281 -3.359343 11 C s Vector 367 Occ=0.000000D+00 E= 3.394807D+00 MO Center= -1.2D+00, 1.1D+00, -3.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 13.840119 18 O s 484 -9.707715 18 O s 431 7.374304 16 N px 430 -6.963134 16 N s 459 -6.278265 17 O s 397 -3.297578 15 O s 455 3.299695 17 O s 433 3.051202 16 N pz 432 3.005509 16 N py 489 2.574947 18 O px Vector 368 Occ=0.000000D+00 E= 3.413017D+00 MO Center= 4.5D-01, -2.0D-01, 7.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.438318 11 C s 314 -4.148757 12 N s 72 4.052852 3 O s 223 3.831518 9 C s 488 3.731215 18 O s 484 -3.435787 18 O s 43 -3.181625 2 N s 430 -3.102840 16 N s 68 -2.977109 3 O s 252 2.728428 10 C s Vector 369 Occ=0.000000D+00 E= 3.415234D+00 MO Center= -2.6D-01, -6.8D-01, -1.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.847284 2 N s 459 7.289388 17 O s 430 -6.361691 16 N s 72 -5.316613 3 O s 68 4.627589 3 O s 455 -4.478664 17 O s 10 4.426818 1 O s 14 -4.130899 1 O s 103 3.439389 4 C py 200 3.429520 8 C py Vector 370 Occ=0.000000D+00 E= 3.433382D+00 MO Center= 1.2D-01, -3.1D-01, -1.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.265527 5 C s 43 8.032983 2 N s 281 -7.734156 11 C s 14 -6.341825 1 O s 194 5.332912 8 C s 10 4.798457 1 O s 103 3.796430 4 C py 252 3.410459 10 C s 99 3.392279 4 C py 132 -3.181373 5 C py Vector 371 Occ=0.000000D+00 E= 3.439918D+00 MO Center= -3.9D-02, -6.1D-01, -2.0D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.896259 1 O s 10 -5.815196 1 O s 72 -5.787086 3 O s 126 -5.429822 5 C s 194 5.125754 8 C s 397 -4.886911 15 O s 44 -4.752284 2 N px 45 3.636951 2 N py 488 -3.506827 18 O s 68 3.339493 3 O s Vector 372 Occ=0.000000D+00 E= 3.463481D+00 MO Center= 4.2D-02, -1.2D-01, -4.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.038956 5 C s 484 -5.419996 18 O s 488 5.226438 18 O s 252 -5.197105 10 C s 97 -5.087945 4 C s 196 4.120221 8 C py 459 -3.492210 17 O s 455 3.280429 17 O s 431 2.785048 16 N px 225 -2.464741 9 C py Vector 373 Occ=0.000000D+00 E= 3.483411D+00 MO Center= -1.9D-01, 1.0D-01, -3.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.815767 5 C s 430 -3.376640 16 N s 97 -3.326211 4 C s 99 -3.269437 4 C py 10 3.220967 1 O s 14 -3.065082 1 O s 343 2.820558 13 O s 488 2.671904 18 O s 128 -2.443059 5 C py 43 2.409216 2 N s Vector 374 Occ=0.000000D+00 E= 3.485161D+00 MO Center= 4.3D-01, 5.6D-01, 1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 11.159344 15 O s 252 -9.403952 10 C s 281 8.309420 11 C s 194 -7.864141 8 C s 225 -6.965339 9 C py 223 5.845764 9 C s 196 5.261833 8 C py 459 -5.049135 17 O s 253 4.829075 10 C px 430 4.674945 16 N s Vector 375 Occ=0.000000D+00 E= 3.516017D+00 MO Center= -5.1D-01, -3.9D-01, -5.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.600857 16 N s 97 -4.668218 4 C s 281 4.510400 11 C s 196 -4.363892 8 C py 426 4.357748 16 N s 488 -4.354738 18 O s 126 -3.881154 5 C s 484 3.620263 18 O s 397 -3.547882 15 O s 283 2.809008 11 C py Vector 376 Occ=0.000000D+00 E= 3.546068D+00 MO Center= 1.5D-01, 7.3D-02, 4.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.560019 11 C s 314 -4.370360 12 N s 126 -3.695620 5 C s 43 -3.158521 2 N s 224 -3.021442 9 C px 195 -2.973549 8 C px 194 -2.229321 8 C s 254 1.977874 10 C py 257 1.841173 10 C px 426 -1.647958 16 N s Vector 377 Occ=0.000000D+00 E= 3.553883D+00 MO Center= -4.1D-01, 4.5D-02, -7.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.103795 7 C s 165 9.515632 7 C s 223 8.134300 9 C s 126 -7.065398 5 C s 43 5.225542 2 N s 130 -4.822036 5 C s 397 4.287936 15 O s 252 -4.161152 10 C s 133 3.852517 5 C pz 281 3.820583 11 C s Vector 378 Occ=0.000000D+00 E= 3.573353D+00 MO Center= -2.8D-03, -3.4D-01, -3.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.373707 5 C s 252 -9.339200 10 C s 97 -8.954573 4 C s 169 -7.613587 7 C s 281 7.082903 11 C s 223 5.994005 9 C s 283 5.972456 11 C py 253 5.611933 10 C px 165 -4.906357 7 C s 225 -4.675368 9 C py Vector 379 Occ=0.000000D+00 E= 3.607319D+00 MO Center= 2.0D-01, -1.3D-01, 3.5D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -9.365625 10 C s 126 8.866989 5 C s 43 -4.761116 2 N s 99 -3.780997 4 C py 281 3.576039 11 C s 283 3.512823 11 C py 224 2.850513 9 C px 248 2.645703 10 C s 195 2.615029 8 C px 196 2.613244 8 C py Vector 380 Occ=0.000000D+00 E= 3.615872D+00 MO Center= -2.5D-01, -4.1D-02, -6.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.999140 5 C s 169 -5.465521 7 C s 430 -4.732916 16 N s 127 3.315735 5 C px 133 -2.871800 5 C pz 165 -2.765296 7 C s 130 2.595743 5 C s 161 2.455736 7 C s 196 2.346250 8 C py 397 2.346396 15 O s Vector 381 Occ=0.000000D+00 E= 3.646216D+00 MO Center= 4.6D-01, -1.6D-01, 1.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 9.197485 10 C s 126 -8.044791 5 C s 225 4.149418 9 C py 169 3.255720 7 C s 253 -3.214103 10 C px 196 -2.947964 8 C py 281 -2.879236 11 C s 98 -2.555809 4 C px 283 -2.431406 11 C py 401 -2.309060 15 O s Vector 382 Occ=0.000000D+00 E= 3.650469D+00 MO Center= 6.3D-02, 1.1D-01, -2.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.908406 4 C s 165 -3.868766 7 C s 194 -3.106038 8 C s 169 -2.738929 7 C s 128 2.668092 5 C py 200 -2.638938 8 C py 98 -2.510325 4 C px 99 2.487997 4 C py 459 -2.428269 17 O s 430 2.234978 16 N s Vector 383 Occ=0.000000D+00 E= 3.669711D+00 MO Center= -3.9D-02, 8.7D-02, -1.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.951588 8 C s 430 -3.670388 16 N s 126 -2.936635 5 C s 165 -2.512933 7 C s 195 -2.436521 8 C px 196 -2.363648 8 C py 455 -2.225696 17 O s 169 -2.139280 7 C s 427 2.063451 16 N px 197 -1.838782 8 C pz Vector 384 Occ=0.000000D+00 E= 3.680750D+00 MO Center= -4.4D-01, 1.0D-01, -7.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 4.630972 5 C px 169 4.096586 7 C s 223 3.848041 9 C s 39 -3.644932 2 N s 147 3.222666 6 H s 314 -3.189272 12 N s 165 3.160810 7 C s 99 -3.090953 4 C py 281 2.931318 11 C s 97 -2.710426 4 C s Vector 385 Occ=0.000000D+00 E= 3.691765D+00 MO Center= -3.7D-01, 1.6D-01, -3.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 -2.868502 15 O s 314 2.718508 12 N s 426 -2.422610 16 N s 165 -2.245699 7 C s 430 2.178073 16 N s 97 2.083801 4 C s 253 -1.949007 10 C px 129 -1.790919 5 C pz 223 -1.723265 9 C s 225 1.606287 9 C py Vector 386 Occ=0.000000D+00 E= 3.708513D+00 MO Center= -5.3D-01, -2.5D-01, -9.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 3.913807 8 C py 43 3.339086 2 N s 99 3.077557 4 C py 169 2.939052 7 C s 426 -2.910447 16 N s 283 -2.842002 11 C py 98 -2.634085 4 C px 225 -2.486842 9 C py 252 2.338056 10 C s 163 -2.175059 7 C py Vector 387 Occ=0.000000D+00 E= 3.726774D+00 MO Center= -8.2D-01, -1.0D-01, -7.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 -6.042133 7 C s 97 5.729876 4 C s 169 -4.631318 7 C s 126 -4.177587 5 C s 129 -3.864911 5 C pz 281 -3.665119 11 C s 127 -3.466424 5 C px 147 -3.420722 6 H s 195 -3.276016 8 C px 168 -2.555137 7 C pz Vector 388 Occ=0.000000D+00 E= 3.738160D+00 MO Center= 9.4D-02, 6.7D-02, -1.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.947727 7 C s 223 -3.681015 9 C s 97 3.153493 4 C s 127 2.592895 5 C px 165 2.532937 7 C s 314 2.506290 12 N s 253 -2.490590 10 C px 430 2.437805 16 N s 282 2.385185 11 C px 225 2.370855 9 C py Vector 389 Occ=0.000000D+00 E= 3.753698D+00 MO Center= -1.3D-01, -2.1D-02, -6.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.101104 8 C s 126 -6.146620 5 C s 252 3.307164 10 C s 97 3.085017 4 C s 127 -3.031968 5 C px 430 -2.615758 16 N s 223 -2.475410 9 C s 196 -2.447861 8 C py 515 -2.421081 20 H s 253 -2.234518 10 C px Vector 390 Occ=0.000000D+00 E= 3.781469D+00 MO Center= -3.7D-01, -4.4D-02, -5.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 4.295908 4 C px 128 -4.283330 5 C py 223 4.160819 9 C s 195 -3.170638 8 C px 252 -2.692962 10 C s 283 2.663465 11 C py 224 -2.410011 9 C px 488 2.348155 18 O s 282 2.264362 11 C px 196 -2.177328 8 C py Vector 391 Occ=0.000000D+00 E= 3.789931D+00 MO Center= -5.5D-02, -6.1D-01, -5.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 3.342732 4 C px 282 2.761825 11 C px 128 -2.443263 5 C py 14 2.312324 1 O s 254 2.018793 10 C py 72 -1.978463 3 O s 283 1.956718 11 C py 127 1.730991 5 C px 45 1.617439 2 N py 166 -1.616050 7 C px Vector 392 Occ=0.000000D+00 E= 3.794893D+00 MO Center= -9.1D-01, 1.7D-02, -1.5D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -4.441603 9 C s 128 4.142644 5 C py 281 3.524920 11 C s 484 -2.624341 18 O s 167 -2.554860 7 C py 195 2.452209 8 C px 180 2.355495 7 C dxy 505 -2.107456 19 H s 254 1.755381 10 C py 427 -1.693624 16 N px Vector 393 Occ=0.000000D+00 E= 3.808840D+00 MO Center= -5.5D-01, -2.4D-01, -5.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -4.687801 10 C s 126 4.426763 5 C s 397 3.291606 15 O s 225 -3.068494 9 C py 195 3.024118 8 C px 43 -2.839983 2 N s 128 2.716490 5 C py 196 2.713770 8 C py 194 -2.379656 8 C s 253 2.299231 10 C px Vector 394 Occ=0.000000D+00 E= 3.817560D+00 MO Center= -4.2D-01, -2.9D-02, -3.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.990589 9 C s 253 2.167016 10 C px 169 2.152633 7 C s 98 2.124624 4 C px 128 -2.080728 5 C py 126 1.839484 5 C s 140 -1.630974 5 C dxx 430 -1.627096 16 N s 133 1.424751 5 C pz 314 -1.415935 12 N s Vector 395 Occ=0.000000D+00 E= 3.838156D+00 MO Center= -5.4D-01, 2.0D-02, -4.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.531393 9 C s 195 -4.259661 8 C px 194 -3.580984 8 C s 97 3.099424 4 C s 224 -3.062287 9 C px 225 -2.447711 9 C py 426 -2.310693 16 N s 535 2.244425 22 H s 196 2.225342 8 C py 98 2.111211 4 C px Vector 396 Occ=0.000000D+00 E= 3.852714D+00 MO Center= -4.1D-01, -3.3D-01, -5.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.682101 4 C s 126 -5.213857 5 C s 194 -3.584990 8 C s 128 3.421179 5 C py 99 2.955622 4 C py 223 2.868517 9 C s 281 -2.804420 11 C s 535 -2.596266 22 H s 525 2.467829 21 H s 282 2.367147 11 C px Vector 397 Occ=0.000000D+00 E= 3.876935D+00 MO Center= -1.0D-01, 5.7D-02, -3.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.168481 11 C s 194 4.869098 8 C s 459 2.941401 17 O s 97 -2.772133 4 C s 223 -2.732964 9 C s 430 -2.650017 16 N s 254 2.634176 10 C py 505 2.102342 19 H s 98 -1.999576 4 C px 141 1.958114 5 C dxy Vector 398 Occ=0.000000D+00 E= 3.910464D+00 MO Center= -1.7D-01, 4.9D-01, -1.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.538305 9 C s 252 -8.404419 10 C s 225 -6.401557 9 C py 126 6.160467 5 C s 194 -5.550182 8 C s 397 4.671578 15 O s 253 3.789330 10 C px 196 3.461100 8 C py 430 -2.859217 16 N s 281 2.278691 11 C s Vector 399 Occ=0.000000D+00 E= 3.922017D+00 MO Center= -3.5D-01, -3.2D-01, -3.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.800922 5 C s 97 -4.874643 4 C s 281 3.613741 11 C s 252 -3.089606 10 C s 194 -2.877096 8 C s 397 -2.540895 15 O s 238 2.456893 9 C dxy 127 2.355371 5 C px 314 2.293794 12 N s 122 -2.257412 5 C s Vector 400 Occ=0.000000D+00 E= 3.935076D+00 MO Center= -9.4D-01, 2.9D-02, -4.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -9.372564 8 C s 126 8.909490 5 C s 97 -7.523379 4 C s 169 -7.280934 7 C s 223 4.535996 9 C s 133 -3.982450 5 C pz 129 3.416403 5 C pz 130 3.241840 5 C s 99 -2.653478 4 C py 165 2.353896 7 C s Vector 401 Occ=0.000000D+00 E= 3.956997D+00 MO Center= -6.1D-01, 4.7D-01, -1.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.264832 9 C s 169 3.121008 7 C s 426 -2.776260 16 N s 195 -2.617176 8 C px 97 2.576514 4 C s 225 -2.189592 9 C py 201 2.116259 8 C pz 281 -2.058341 11 C s 314 -1.930101 12 N s 430 1.880475 16 N s Vector 402 Occ=0.000000D+00 E= 3.966633D+00 MO Center= -6.6D-01, 4.5D-02, -4.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.416711 4 C s 223 -3.641456 9 C s 126 -3.448617 5 C s 194 3.410174 8 C s 131 -2.238424 5 C px 169 2.244776 7 C s 133 2.160304 5 C pz 142 -1.922411 5 C dxz 253 -1.668530 10 C px 208 -1.659954 8 C dxx Vector 403 Occ=0.000000D+00 E= 3.985126D+00 MO Center= -3.0D-01, 1.2D+00, -1.4D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -4.420939 9 C s 194 4.116621 8 C s 252 3.605238 10 C s 126 -3.232901 5 C s 225 2.296019 9 C py 314 2.171078 12 N s 128 -1.911474 5 C py 253 -1.744708 10 C px 111 -1.497053 4 C dxx 277 1.487579 11 C s Vector 404 Occ=0.000000D+00 E= 4.003858D+00 MO Center= -4.2D-01, -3.2D-02, -4.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -10.484876 5 C s 97 10.262675 4 C s 252 8.604480 10 C s 223 -8.404006 9 C s 194 8.309712 8 C s 281 -6.208610 11 C s 169 5.661474 7 C s 225 3.927113 9 C py 196 -3.313071 8 C py 253 -3.006847 10 C px Vector 405 Occ=0.000000D+00 E= 4.016649D+00 MO Center= -1.3D+00, 7.3D-02, -2.3D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.760659 11 C s 195 3.281576 8 C px 132 3.122182 5 C py 128 2.780910 5 C py 98 -2.450508 4 C px 39 -2.181268 2 N s 430 -2.072221 16 N s 126 2.034114 5 C s 223 -1.837677 9 C s 224 1.788521 9 C px Vector 406 Occ=0.000000D+00 E= 4.034077D+00 MO Center= 5.5D-03, 5.7D-01, -1.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.500336 8 C s 223 -9.081256 9 C s 126 -8.293566 5 C s 252 6.588821 10 C s 97 4.863690 4 C s 225 3.206749 9 C py 112 3.161028 4 C dxy 253 -2.980937 10 C px 296 2.861501 11 C dxy 269 -2.765156 10 C dyy Vector 407 Occ=0.000000D+00 E= 4.045457D+00 MO Center= -5.5D-01, -2.4D-01, -7.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.139729 8 C s 225 3.767172 9 C py 397 -3.281415 15 O s 169 2.989653 7 C s 196 -2.881504 8 C py 223 -2.816476 9 C s 296 -2.724721 11 C dxy 269 2.678402 10 C dyy 165 -2.609353 7 C s 112 -2.460091 4 C dxy Vector 408 Occ=0.000000D+00 E= 4.070559D+00 MO Center= -1.6D-01, -2.8D-04, -3.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 -3.116789 9 C py 281 3.095016 11 C s 209 3.044815 8 C dxy 112 2.906546 4 C dxy 212 2.719342 8 C dyz 238 2.436947 9 C dxy 252 -2.408095 10 C s 97 -2.138725 4 C s 99 2.097337 4 C py 39 1.931857 2 N s Vector 409 Occ=0.000000D+00 E= 4.095487D+00 MO Center= 8.0D-02, 5.1D-02, -1.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.091602 11 C s 238 3.548594 9 C dxy 254 3.113372 10 C py 252 -2.722849 10 C s 397 -2.498494 15 O s 97 -2.289018 4 C s 194 -2.286955 8 C s 283 2.130894 11 C py 241 1.843543 9 C dyz 126 1.786144 5 C s Vector 410 Occ=0.000000D+00 E= 4.121042D+00 MO Center= 1.0D+00, -1.7D+00, 2.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.822317 5 C s 165 1.449161 7 C s 43 1.225506 2 N s 281 -1.196275 11 C s 426 -1.161277 16 N s 97 -1.110462 4 C s 314 1.104257 12 N s 254 -0.995315 10 C py 99 -0.984565 4 C py 127 0.987257 5 C px Vector 411 Occ=0.000000D+00 E= 4.148596D+00 MO Center= -3.7D-01, -6.9D-02, -4.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.771608 11 C s 223 -3.502655 9 C s 98 -3.334198 4 C px 296 3.168865 11 C dxy 535 2.637757 22 H s 209 -2.526214 8 C dxy 238 -2.423633 9 C dxy 126 -2.337362 5 C s 269 -2.346883 10 C dyy 254 2.284379 10 C py Vector 412 Occ=0.000000D+00 E= 4.183206D+00 MO Center= -1.2D+00, -1.7D-01, -1.6D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.677455 8 C s 223 -4.187485 9 C s 97 -4.132640 4 C s 195 3.731479 8 C px 224 2.875187 9 C px 128 2.691063 5 C py 281 2.481707 11 C s 144 1.814470 5 C dyz 197 1.653768 8 C pz 126 1.638124 5 C s Vector 413 Occ=0.000000D+00 E= 4.196242D+00 MO Center= 1.2D+00, -4.8D-02, 4.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 3.679837 10 C dxy 194 -2.765716 8 C s 93 -2.687349 4 C s 401 2.597854 15 O s 546 -2.291700 23 H s 111 -2.089254 4 C dxx 295 2.024195 11 C dxx 297 1.890194 11 C dxz 225 -1.841173 9 C py 270 1.807675 10 C dyz Vector 414 Occ=0.000000D+00 E= 4.220773D+00 MO Center= -1.4D-01, -5.4D-02, -3.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.553429 9 C s 126 -6.337443 5 C s 194 -5.043078 8 C s 195 -4.356036 8 C px 281 4.068403 11 C s 224 -4.004203 9 C px 98 -3.818932 4 C px 112 3.114321 4 C dxy 277 3.054972 11 C s 93 -2.887984 4 C s Vector 415 Occ=0.000000D+00 E= 4.247597D+00 MO Center= 3.9D-02, -1.4D-01, -1.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.729410 11 C s 252 -7.905057 10 C s 223 6.061546 9 C s 277 -5.542194 11 C s 269 3.859407 10 C dyy 298 -3.585910 11 C dyy 248 3.481001 10 C s 219 -3.333426 9 C s 295 -3.305630 11 C dxx 237 -3.202321 9 C dxx Vector 416 Occ=0.000000D+00 E= 4.260835D+00 MO Center= -4.2D-01, 4.3D-04, -1.2D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.190969 5 C s 223 -3.891054 9 C s 281 -3.874401 11 C s 296 3.624725 11 C dxy 535 3.596322 22 H s 252 3.287216 10 C s 298 -2.448570 11 C dyy 122 -2.433828 5 C s 127 2.101894 5 C px 147 2.089780 6 H s Vector 417 Occ=0.000000D+00 E= 4.276940D+00 MO Center= -4.8D-01, -1.8D-01, -1.6D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.168737 10 C s 281 -3.072808 11 C s 126 -2.806591 5 C s 196 -2.624792 8 C py 426 2.530678 16 N s 427 1.661115 16 N px 254 -1.643204 10 C py 455 -1.620413 17 O s 283 -1.553693 11 C py 167 1.521171 7 C py Vector 418 Occ=0.000000D+00 E= 4.289858D+00 MO Center= -1.3D+00, 1.8D-01, -2.2D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.090931 7 C s 430 2.462013 16 N s 43 2.343811 2 N s 252 -2.037051 10 C s 130 -1.994844 5 C s 131 -1.849611 5 C px 165 1.572862 7 C s 127 -1.549451 5 C px 102 1.530919 4 C px 223 1.504264 9 C s Vector 419 Occ=0.000000D+00 E= 4.310600D+00 MO Center= -4.7D-01, -3.1D-01, -9.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 3.357177 10 C py 209 2.974350 8 C dxy 281 2.496111 11 C s 535 2.487930 22 H s 296 2.402571 11 C dxy 128 -2.142728 5 C py 282 2.099355 11 C px 283 1.824731 11 C py 298 -1.742221 11 C dyy 266 1.695820 10 C dxx Vector 420 Occ=0.000000D+00 E= 4.322444D+00 MO Center= -2.4D-01, -9.3D-02, -7.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.747325 10 C s 126 -3.808126 5 C s 535 3.458154 22 H s 194 -3.087519 8 C s 296 2.933979 11 C dxy 127 -2.586037 5 C px 99 2.085541 4 C py 298 -2.014095 11 C dyy 223 1.963537 9 C s 224 -1.796390 9 C px Vector 421 Occ=0.000000D+00 E= 4.352005D+00 MO Center= -4.1D-01, -2.6D-01, -3.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.688510 11 C s 97 7.448317 4 C s 252 2.351757 10 C s 426 2.230905 16 N s 225 2.061827 9 C py 282 2.029914 11 C px 397 -1.992942 15 O s 253 -1.977449 10 C px 196 -1.831337 8 C py 209 1.837469 8 C dxy Vector 422 Occ=0.000000D+00 E= 4.373968D+00 MO Center= -6.0D-01, -5.5D-01, -4.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 10.570152 10 C s 223 -7.916084 9 C s 194 7.441096 8 C s 281 -6.220300 11 C s 126 -6.097526 5 C s 97 4.246738 4 C s 283 -3.540540 11 C py 99 3.343696 4 C py 225 3.336113 9 C py 196 -3.130574 8 C py Vector 423 Occ=0.000000D+00 E= 4.404960D+00 MO Center= 2.8D-01, 1.7D+00, 3.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 4.702018 23 H s 194 3.685303 8 C s 252 -3.509427 10 C s 401 -3.336009 15 O s 224 3.286741 9 C px 254 -2.694380 10 C py 455 -2.275403 17 O s 126 -2.125229 5 C s 282 -1.910883 11 C px 397 -1.891565 15 O s Vector 424 Occ=0.000000D+00 E= 4.422801D+00 MO Center= -4.2D-02, -1.5D-01, -4.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.172521 5 C s 97 -3.420011 4 C s 194 -2.975385 8 C s 223 2.821796 9 C s 254 -2.604231 10 C py 196 2.162358 8 C py 282 -2.158742 11 C px 281 2.119114 11 C s 128 1.997723 5 C py 169 1.948013 7 C s Vector 425 Occ=0.000000D+00 E= 4.447045D+00 MO Center= -3.9D-01, 5.8D-01, -7.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -6.320440 5 C s 97 6.129614 4 C s 546 3.683057 23 H s 99 3.488136 4 C py 281 -3.500415 11 C s 165 -2.933488 7 C s 128 2.904206 5 C py 224 2.788439 9 C px 252 2.692875 10 C s 127 -2.652343 5 C px Vector 426 Occ=0.000000D+00 E= 4.461323D+00 MO Center= -4.4D-01, 2.9D-01, -4.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.563162 4 C s 281 -3.861230 11 C s 223 -3.052129 9 C s 252 2.953654 10 C s 269 2.503608 10 C dyy 129 -2.389038 5 C pz 128 2.092268 5 C py 99 2.006164 4 C py 455 1.833741 17 O s 266 -1.758633 10 C dxx Vector 427 Occ=0.000000D+00 E= 4.489552D+00 MO Center= -9.9D-01, 3.2D-01, -2.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.109206 8 C s 128 -6.995953 5 C py 196 -4.716116 8 C py 223 -4.709726 9 C s 225 3.886112 9 C py 97 -3.445589 4 C s 252 3.339077 10 C s 98 2.961789 4 C px 99 -2.422913 4 C py 296 -2.103844 11 C dxy Vector 428 Occ=0.000000D+00 E= 4.511523D+00 MO Center= 1.6D+00, 3.7D-01, 7.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.904694 8 C s 223 -4.607891 9 C s 224 3.904210 9 C px 252 3.727708 10 C s 254 -3.415514 10 C py 283 -3.216019 11 C py 281 -2.783660 11 C s 267 2.749639 10 C dxy 546 2.276761 23 H s 459 -2.061319 17 O s Vector 429 Occ=0.000000D+00 E= 4.542963D+00 MO Center= -1.3D+00, 7.0D-01, -2.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.971588 5 C s 97 -6.113818 4 C s 196 5.614417 8 C py 252 -4.414914 10 C s 127 3.913290 5 C px 195 3.897660 8 C px 224 3.914835 9 C px 122 -3.528017 5 C s 296 -3.514873 11 C dxy 129 3.431621 5 C pz Vector 430 Occ=0.000000D+00 E= 4.605347D+00 MO Center= -3.8D-01, -7.0D-02, -7.7D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.700171 5 C s 238 4.671358 9 C dxy 98 4.329769 4 C px 194 -4.306884 8 C s 223 4.000529 9 C s 224 -3.682820 9 C px 254 3.541320 10 C py 128 -3.369065 5 C py 282 3.302668 11 C px 209 3.276470 8 C dxy Vector 431 Occ=0.000000D+00 E= 4.639007D+00 MO Center= -1.8D-01, -2.8D-01, -3.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.240899 4 C s 281 -3.311798 11 C s 223 -2.915666 9 C s 194 2.679236 8 C s 43 -2.321430 2 N s 430 -2.060615 16 N s 252 -1.893448 10 C s 93 -1.831091 4 C s 199 -1.746268 8 C px 282 1.748249 11 C px Vector 432 Occ=0.000000D+00 E= 4.657474D+00 MO Center= -1.6D-01, -1.0D+00, -1.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.559002 4 C dxy 282 3.890823 11 C px 254 3.807253 10 C py 194 -3.375836 8 C s 397 3.134621 15 O s 296 3.023482 11 C dxy 223 -2.952151 9 C s 238 -2.818798 9 C dxy 269 -2.754824 10 C dyy 98 2.488858 4 C px Vector 433 Occ=0.000000D+00 E= 4.726555D+00 MO Center= -4.0D-01, 1.4D-01, -5.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.970249 5 C s 281 5.803551 11 C s 252 -5.322954 10 C s 194 -4.819663 8 C s 296 -4.173468 11 C dxy 209 3.596891 8 C dxy 225 -3.476937 9 C py 397 3.209261 15 O s 269 2.976013 10 C dyy 238 2.928690 9 C dxy Vector 434 Occ=0.000000D+00 E= 4.802563D+00 MO Center= -8.9D-01, -2.4D-01, -1.1D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.224797 5 C s 296 -4.404755 11 C dxy 281 4.238184 11 C s 194 -3.941052 8 C s 97 -3.685621 4 C s 209 3.322112 8 C dxy 238 3.322673 9 C dxy 223 3.110808 9 C s 269 3.080018 10 C dyy 252 -2.938322 10 C s Vector 435 Occ=0.000000D+00 E= 4.858323D+00 MO Center= 9.8D-01, 4.3D-01, 5.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.798792 5 C s 535 3.611382 22 H s 426 -3.042889 16 N s 298 -2.830928 11 C dyy 266 2.588678 10 C dxx 190 2.323516 8 C s 277 -2.234830 11 C s 122 -2.194151 5 C s 430 2.128038 16 N s 248 2.035913 10 C s Vector 436 Occ=0.000000D+00 E= 4.898212D+00 MO Center= -6.6D-01, -1.8D+00, -3.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.571318 2 N s 114 -2.638530 4 C dyy 535 -2.584386 22 H s 43 -2.337696 2 N s 41 2.074706 2 N py 93 -1.947142 4 C s 296 -1.947921 11 C dxy 310 -1.912435 12 N s 298 1.892150 11 C dyy 111 -1.686726 4 C dxx Vector 437 Occ=0.000000D+00 E= 4.915925D+00 MO Center= 4.5D-01, 9.2D-01, 4.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 4.651890 16 N s 126 -3.811754 5 C s 310 -2.801700 12 N s 196 -2.467495 8 C py 252 1.958517 10 C s 211 -1.846516 8 C dyy 190 -1.809421 8 C s 266 1.578189 10 C dxx 427 1.574842 16 N px 428 -1.566965 16 N py Vector 438 Occ=0.000000D+00 E= 5.003129D+00 MO Center= -7.6D-01, -2.0D+00, -3.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.105337 5 C s 194 -2.208753 8 C s 252 -1.956773 10 C s 97 -1.572627 4 C s 253 1.395639 10 C px 169 -1.319948 7 C s 49 -1.237640 2 N dxz 223 1.241874 9 C s 310 -1.223473 12 N s 225 -1.207864 9 C py Vector 439 Occ=0.000000D+00 E= 5.010305D+00 MO Center= 1.8D+00, -2.7D-01, 7.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.052662 11 C s 97 -4.131960 4 C s 223 4.092650 9 C s 310 -3.766498 12 N s 253 3.537178 10 C px 252 -3.487418 10 C s 282 -2.699143 11 C px 98 -2.535978 4 C px 225 -1.822004 9 C py 257 1.668316 10 C px Vector 440 Occ=0.000000D+00 E= 5.026559D+00 MO Center= -1.2D+00, -3.7D-01, -4.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 1.847642 10 C s 223 -1.481750 9 C s 169 1.353198 7 C s 426 1.324862 16 N s 126 -1.219693 5 C s 51 1.203491 2 N dyz 225 1.205055 9 C py 57 -1.126725 2 N dyz 196 -0.970228 8 C py 281 -0.916055 11 C s Vector 441 Occ=0.000000D+00 E= 5.033446D+00 MO Center= -9.4D-01, 6.3D-01, -7.9D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.885164 5 C s 281 -2.433554 11 C s 98 1.997645 4 C px 196 1.921890 8 C py 426 -1.742030 16 N s 39 1.703758 2 N s 225 -1.193051 9 C py 427 -1.167358 16 N px 436 -1.147301 16 N dxz 442 1.071316 16 N dxz Vector 442 Occ=0.000000D+00 E= 5.041564D+00 MO Center= -1.2D+00, 9.4D-01, -9.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 438 1.352700 16 N dyz 444 -1.276552 16 N dyz 39 1.029219 2 N s 126 -0.977596 5 C s 51 0.879250 2 N dyz 57 -0.837161 2 N dyz 210 0.740243 8 C dxz 132 -0.722938 5 C py 430 0.691746 16 N s 441 0.606909 16 N dxy Vector 443 Occ=0.000000D+00 E= 5.070223D+00 MO Center= 2.4D+00, -1.7D-02, 9.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 5.006798 10 C py 281 4.968495 11 C s 223 -3.854258 9 C s 224 -2.498718 9 C px 283 2.465989 11 C py 99 -1.622814 4 C py 225 1.582224 9 C py 282 1.452772 11 C px 319 -1.232922 12 N dxy 325 1.083257 12 N dxy Vector 444 Occ=0.000000D+00 E= 5.116125D+00 MO Center= 2.5D+00, 4.8D-02, 9.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.692390 9 C s 343 2.398052 13 O s 372 -2.203461 14 O s 316 -1.787219 12 N py 195 -1.766163 8 C px 426 -1.742781 16 N s 317 1.729469 12 N pz 259 -1.213559 10 C pz 281 -1.199943 11 C s 126 1.123949 5 C s Vector 445 Occ=0.000000D+00 E= 5.119030D+00 MO Center= 1.2D+00, -1.3D-01, 5.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 3.278597 11 C dxy 39 2.691451 2 N s 281 -2.662917 11 C s 535 2.597899 22 H s 426 2.446036 16 N s 257 2.378753 10 C px 126 -2.116426 5 C s 266 2.110725 10 C dxx 112 2.084866 4 C dxy 252 1.889377 10 C s Vector 446 Occ=0.000000D+00 E= 5.137869D+00 MO Center= -1.7D-01, 2.1D+00, 4.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 1.597224 16 N s 200 -1.219107 8 C py 454 -1.205475 17 O pz 459 -1.060116 17 O s 223 -1.017205 9 C s 450 0.970563 17 O pz 43 -0.963329 2 N s 72 0.836932 3 O s 102 -0.793807 4 C px 458 0.775177 17 O pz Vector 447 Occ=0.000000D+00 E= 5.148634D+00 MO Center= 7.3D-01, -2.1D+00, 2.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 1.312185 8 C px 133 1.280275 5 C pz 223 -1.126259 9 C s 9 1.067450 1 O pz 169 1.044579 7 C s 430 0.885788 16 N s 5 -0.862291 1 O pz 316 -0.741212 12 N py 228 -0.737424 9 C px 130 -0.708847 5 C s Vector 448 Occ=0.000000D+00 E= 5.157866D+00 MO Center= 2.4D-01, -9.1D-01, 1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.822291 5 C s 14 1.398820 1 O s 44 -1.364859 2 N px 316 -1.296348 12 N py 72 -1.211093 3 O s 372 -1.056288 14 O s 343 1.013301 13 O s 287 -0.927727 11 C py 257 0.915734 10 C px 259 -0.886366 10 C pz Vector 449 Occ=0.000000D+00 E= 5.164927D+00 MO Center= -8.7D-01, 2.2D-01, -9.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 1.699605 3 O s 44 1.619615 2 N px 14 -1.499550 1 O s 254 -1.147637 10 C py 128 1.035339 5 C py 126 -0.971327 5 C s 165 0.907319 7 C s 483 -0.891633 18 O pz 201 -0.839176 8 C pz 259 -0.838299 10 C pz Vector 450 Occ=0.000000D+00 E= 5.174332D+00 MO Center= 1.2D-01, -1.6D+00, 9.4D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.059763 5 C s 112 -2.281139 4 C dxy 257 2.282346 10 C px 296 -2.037039 11 C dxy 39 -1.939909 2 N s 287 -1.826462 11 C py 44 -1.731813 2 N px 102 1.656876 4 C px 14 1.613624 1 O s 72 -1.571769 3 O s Vector 451 Occ=0.000000D+00 E= 5.179184D+00 MO Center= -1.7D-01, 7.4D-01, -8.6D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.654543 11 C s 194 -2.290284 8 C s 98 -1.845565 4 C px 169 -1.852013 7 C s 39 -1.813144 2 N s 257 -1.674078 10 C px 314 1.679057 12 N s 426 1.669226 16 N s 112 -1.560392 4 C dxy 128 1.502534 5 C py Vector 452 Occ=0.000000D+00 E= 5.181183D+00 MO Center= -3.8D-02, -1.7D-01, 1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -2.627532 12 N s 194 2.581943 8 C s 257 2.510271 10 C px 281 -2.380826 11 C s 430 -2.320756 16 N s 253 -1.852840 10 C px 98 1.681320 4 C px 310 1.406372 12 N s 282 1.392753 11 C px 169 -1.341342 7 C s Vector 453 Occ=0.000000D+00 E= 5.192449D+00 MO Center= 5.8D-01, 1.3D+00, 4.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 2.302482 12 N s 230 1.834248 9 C pz 259 -1.838781 10 C pz 165 1.782768 7 C s 372 -1.534224 14 O s 257 -1.496054 10 C px 201 -1.483046 8 C pz 252 1.387349 10 C s 133 1.175837 5 C pz 396 -1.180508 15 O pz Vector 454 Occ=0.000000D+00 E= 5.203391D+00 MO Center= 2.3D-01, -1.5D-01, -4.1D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.532499 12 N s 257 -2.754539 10 C px 97 -1.866179 4 C s 169 1.586105 7 C s 228 1.520960 9 C px 259 -1.521445 10 C pz 488 1.473988 18 O s 296 1.427515 11 C dxy 431 1.365586 16 N px 39 1.344651 2 N s Vector 455 Occ=0.000000D+00 E= 5.213791D+00 MO Center= -6.4D-01, -3.5D-01, -2.6D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 431 2.605718 16 N px 488 2.390596 18 O s 223 -2.345557 9 C s 72 2.275961 3 O s 39 -2.177182 2 N s 426 2.064796 16 N s 44 1.978032 2 N px 250 -1.882375 10 C py 267 1.827738 10 C dxy 199 -1.765384 8 C px Vector 456 Occ=0.000000D+00 E= 5.222472D+00 MO Center= -1.5D+00, 1.5D-01, -1.0D+00, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 4.802650 16 N s 488 -3.787752 18 O s 43 -3.493580 2 N s 132 -2.943852 5 C py 72 2.745419 3 O s 431 -2.625628 16 N px 199 2.125145 8 C px 112 -1.740838 4 C dxy 44 1.705367 2 N px 97 1.664369 4 C s Vector 457 Occ=0.000000D+00 E= 5.227934D+00 MO Center= -3.6D-01, -4.7D-01, -9.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.557476 2 N s 169 3.806199 7 C s 430 3.248030 16 N s 126 -2.946598 5 C s 257 2.780832 10 C px 102 2.638978 4 C px 72 -2.336720 3 O s 130 -2.278380 5 C s 199 2.183536 8 C px 314 -2.175987 12 N s Vector 458 Occ=0.000000D+00 E= 5.239042D+00 MO Center= -3.1D-01, -2.3D+00, -3.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.205473 1 O s 126 -3.364356 5 C s 44 -2.944046 2 N px 45 2.514995 2 N py 72 -2.480760 3 O s 39 2.162849 2 N s 43 -1.954391 2 N s 535 -1.824039 22 H s 286 -1.807417 11 C px 132 1.776740 5 C py Vector 459 Occ=0.000000D+00 E= 5.273403D+00 MO Center= -5.1D-01, 1.6D+00, 2.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 4.856254 17 O s 314 4.149766 12 N s 431 -3.109761 16 N px 195 3.006184 8 C px 43 -2.941590 2 N s 488 -2.864858 18 O s 224 2.775896 9 C px 432 -2.788344 16 N py 310 -2.299457 12 N s 194 2.203621 8 C s Vector 460 Occ=0.000000D+00 E= 5.277756D+00 MO Center= -5.6D-01, 5.0D-01, -5.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 4.026962 16 N s 310 3.629376 12 N s 314 -3.556359 12 N s 488 -2.596391 18 O s 281 -2.487700 11 C s 253 -2.372025 10 C px 72 1.970834 3 O s 223 -1.950860 9 C s 372 1.910452 14 O s 43 -1.686087 2 N s Vector 461 Occ=0.000000D+00 E= 5.293788D+00 MO Center= 2.4D-01, 8.7D-02, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 -4.496728 12 N s 223 4.343699 9 C s 314 3.767211 12 N s 194 -3.255484 8 C s 224 -3.142521 9 C px 195 -3.008034 8 C px 43 -2.959121 2 N s 253 2.856927 10 C px 430 2.659153 16 N s 426 -2.415168 16 N s Vector 462 Occ=0.000000D+00 E= 5.331149D+00 MO Center= -7.4D-01, -7.7D-01, -5.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.700018 5 C s 43 3.860666 2 N s 314 2.895865 12 N s 72 -2.758407 3 O s 310 -2.710406 12 N s 130 -2.155367 5 C s 39 -2.101070 2 N s 122 -1.955916 5 C s 140 -1.827556 5 C dxx 44 -1.813464 2 N px Vector 463 Occ=0.000000D+00 E= 5.431339D+00 MO Center= 2.5D+00, -1.3D-01, 9.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.784249 9 C s 325 -2.654235 12 N dxy 267 -2.511210 10 C dxy 281 -1.725709 11 C s 39 -1.677443 2 N s 326 1.486355 12 N dxz 368 -1.233656 14 O s 328 -1.218205 12 N dyz 126 -1.179994 5 C s 319 1.174729 12 N dxy Vector 464 Occ=0.000000D+00 E= 5.513026D+00 MO Center= -1.2D-01, -1.1D+00, 3.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.839524 2 N s 126 -4.841554 5 C s 426 4.702869 16 N s 99 3.025633 4 C py 93 -2.281464 4 C s 314 2.091459 12 N s 277 2.030049 11 C s 111 -1.930940 4 C dxx 35 -1.906571 2 N s 43 -1.770463 2 N s Vector 465 Occ=0.000000D+00 E= 5.555136D+00 MO Center= -9.1D-01, 6.5D-01, -8.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 10.206933 16 N s 39 -6.311149 2 N s 223 -4.592045 9 C s 196 -4.153622 8 C py 281 3.429214 11 C s 225 3.060109 9 C py 254 2.993780 10 C py 99 -2.919245 4 C py 430 -2.353954 16 N s 422 -2.323784 16 N s Vector 466 Occ=0.000000D+00 E= 5.614769D+00 MO Center= 4.0D-01, 4.6D-01, 3.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.292044 12 N s 196 2.775447 8 C py 426 -2.623828 16 N s 253 -2.602179 10 C px 311 -2.130556 12 N px 441 2.127204 16 N dxy 169 -2.096712 7 C s 430 -2.078523 16 N s 248 -2.021198 10 C s 428 1.890173 16 N py Vector 467 Occ=0.000000D+00 E= 5.645133D+00 MO Center= -8.4D-01, 4.4D-01, -2.8D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 2.628530 16 N s 441 -2.620266 16 N dxy 54 -2.098347 2 N dxy 310 1.995905 12 N s 223 -1.831426 9 C s 196 -1.668576 8 C py 195 1.627027 8 C px 98 -1.458509 4 C px 428 -1.459414 16 N py 194 1.414466 8 C s Vector 468 Occ=0.000000D+00 E= 5.650996D+00 MO Center= 1.5D-01, -1.6D+00, 2.1D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 -2.802453 12 N s 126 2.563518 5 C s 54 -2.398586 2 N dxy 43 -2.385863 2 N s 169 -2.315095 7 C s 39 2.276016 2 N s 194 -1.895665 8 C s 97 -1.860395 4 C s 248 1.855393 10 C s 269 1.816799 10 C dyy Vector 469 Occ=0.000000D+00 E= 5.709503D+00 MO Center= -8.3D-01, -2.2D-01, -8.5D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.769823 4 C dxy 209 2.793841 8 C dxy 296 2.244413 11 C dxy 281 1.904594 11 C s 56 -1.889521 2 N dyy 41 -1.743956 2 N py 115 1.700195 4 C dyz 97 -1.689467 4 C s 443 1.685386 16 N dyy 267 1.566355 10 C dxy Vector 470 Occ=0.000000D+00 E= 5.815244D+00 MO Center= -1.2D+00, 1.6D-01, -2.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.863071 5 C s 122 -3.551383 5 C s 112 -3.134643 4 C dxy 194 -2.741820 8 C s 209 2.585185 8 C dxy 211 2.316374 8 C dyy 296 -2.197157 11 C dxy 212 2.151751 8 C dyz 238 2.159821 9 C dxy 140 -2.037619 5 C dxx Vector 471 Occ=0.000000D+00 E= 6.047366D+00 MO Center= 7.9D-01, 2.1D+00, 7.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.550616 10 C s 225 4.524879 9 C py 196 -3.888840 8 C py 281 -3.438986 11 C s 194 3.324999 8 C s 126 -3.306371 5 C s 223 -3.174768 9 C s 426 2.878883 16 N s 401 -2.510767 15 O s 253 -2.460105 10 C px Vector 472 Occ=0.000000D+00 E= 6.243396D+00 MO Center= -2.7D-01, 2.4D+00, 4.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.378866 8 C s 224 1.909645 9 C px 238 -1.847631 9 C dxy 252 1.719374 10 C s 441 -1.645161 16 N dxy 223 -1.589107 9 C s 196 -1.549646 8 C py 426 1.508427 16 N s 453 -1.445886 17 O py 195 1.436039 8 C px Vector 473 Occ=0.000000D+00 E= 6.298549D+00 MO Center= 3.0D+00, -8.9D-02, 1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 2.656815 12 N s 306 -1.929549 12 N s 281 1.643607 11 C s 252 -1.512664 10 C s 223 1.434150 9 C s 329 -1.377846 12 N dzz 314 -1.352754 12 N s 327 -1.326850 12 N dyy 97 -1.272773 4 C s 367 -1.176348 14 O pz Vector 474 Occ=0.000000D+00 E= 6.372185D+00 MO Center= -1.0D+00, -1.2D+00, -2.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.854347 2 N s 39 -1.637220 2 N s 209 1.585975 8 C dxy 252 -1.525770 10 C s 112 1.484175 4 C dxy 53 1.407723 2 N dxx 430 -1.370486 16 N s 65 -1.270344 3 O px 97 -1.265989 4 C s 37 -1.209926 2 N py Vector 475 Occ=0.000000D+00 E= 6.402947D+00 MO Center= -6.0D-01, 7.1D-01, 1.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 2.914366 8 C dxy 238 2.660467 9 C dxy 252 -2.129062 10 C s 223 1.939972 9 C s 143 -1.761871 5 C dyy 210 1.604866 8 C dxz 111 1.511930 4 C dxx 237 -1.514195 9 C dxx 281 1.468634 11 C s 122 -1.437635 5 C s Vector 476 Occ=0.000000D+00 E= 6.499987D+00 MO Center= -1.3D+00, -4.4D-01, -2.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.380347 2 N px 423 -1.319796 16 N px 488 -1.193719 18 O s 281 1.162656 11 C s 481 -1.160888 18 O px 72 1.066021 3 O s 65 0.945557 3 O px 498 -0.922199 18 O dxx 8 -0.913932 1 O py 440 0.902697 16 N dxx Vector 477 Occ=0.000000D+00 E= 6.507944D+00 MO Center= 2.3D+00, -4.1D-01, 8.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 1.608656 12 N pz 126 -1.447854 5 C s 308 -1.418653 12 N py 325 -1.270805 12 N dxy 343 1.228067 13 O s 372 -1.173399 14 O s 313 1.166103 12 N pz 386 1.113409 14 O dyz 367 1.060651 14 O pz 339 1.039028 13 O s Vector 478 Occ=0.000000D+00 E= 6.516910D+00 MO Center= -6.2D-01, 1.0D-01, 3.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.330767 16 N px 481 1.226015 18 O px 36 1.059707 2 N px 440 -1.041791 16 N dxx 498 0.980881 18 O dxx 98 -0.968568 4 C px 14 -0.958221 1 O s 54 -0.937038 2 N dxy 126 -0.937889 5 C s 488 0.880002 18 O s Vector 479 Occ=0.000000D+00 E= 6.867088D+00 MO Center= 3.0D+00, -3.2D-01, 1.4D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.303274 5 C s 224 1.084699 9 C px 282 1.087269 11 C px 97 1.047622 4 C s 98 1.035631 4 C px 194 1.032951 8 C s 281 -0.945979 11 C s 252 -0.913528 10 C s 378 0.836991 14 O dxz 195 0.785128 8 C px Vector 480 Occ=0.000000D+00 E= 6.870088D+00 MO Center= -5.9D-01, -3.4D+00, -2.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.195314 1 O dxz 22 0.821181 1 O dyz 97 -0.618857 4 C s 26 -0.585265 1 O dxz 223 0.586148 9 C s 80 -0.536619 3 O dyz 18 -0.518850 1 O dxx 23 0.479065 1 O dzz 195 -0.462634 8 C px 169 -0.452834 7 C s Vector 481 Occ=0.000000D+00 E= 6.886726D+00 MO Center= -1.9D+00, 2.2D+00, -8.0D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.327642 7 C s 496 -1.148742 18 O dyz 465 -0.728572 17 O dxz 130 -0.652770 5 C s 128 -0.605575 5 C py 502 0.573639 18 O dyz 497 -0.548954 18 O dzz 97 -0.529821 4 C s 194 0.532286 8 C s 495 0.523041 18 O dyy Vector 482 Occ=0.000000D+00 E= 6.890122D+00 MO Center= 3.1D+00, 1.5D-01, 1.1D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.559961 9 C s 281 -1.113243 11 C s 348 0.969127 13 O dxy 97 0.914932 4 C s 377 0.821103 14 O dxy 194 -0.799264 8 C s 195 -0.758854 8 C px 546 -0.751994 23 H s 225 -0.706107 9 C py 98 0.688921 4 C px Vector 483 Occ=0.000000D+00 E= 6.906202D+00 MO Center= -1.4D+00, -1.1D+00, -4.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.356633 3 O dyz 86 -0.699873 3 O dyz 465 -0.645883 17 O dxz 200 0.610236 8 C py 195 0.543238 8 C px 22 0.539455 1 O dyz 224 0.516033 9 C px 77 -0.513463 3 O dxy 128 0.506581 5 C py 165 -0.470878 7 C s Vector 484 Occ=0.000000D+00 E= 6.909802D+00 MO Center= -1.2D+00, 1.1D+00, -1.7D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.221079 9 C s 80 0.883768 3 O dyz 169 0.871314 7 C s 194 -0.819461 8 C s 195 -0.807033 8 C px 131 0.791614 5 C px 465 0.788027 17 O dxz 126 -0.775905 5 C s 496 -0.773859 18 O dyz 224 -0.673006 9 C px Vector 485 Occ=0.000000D+00 E= 6.916448D+00 MO Center= 3.1D+00, -7.1D-02, 1.1D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.828809 11 C s 254 1.908650 10 C py 223 -1.134359 9 C s 283 1.013857 11 C py 312 -0.923366 12 N py 349 0.842316 13 O dxz 252 -0.802862 10 C s 313 0.796064 12 N pz 351 -0.766059 13 O dyz 169 0.758814 7 C s Vector 486 Occ=0.000000D+00 E= 6.941911D+00 MO Center= 3.1D+00, -1.6D-01, 1.3D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.830042 12 N s 253 -2.318143 10 C px 310 2.066217 12 N s 126 -1.374909 5 C s 223 -1.060591 9 C s 372 -1.046932 14 O s 281 -1.041264 11 C s 311 -0.982836 12 N px 255 -0.926910 10 C pz 225 0.913379 9 C py Vector 487 Occ=0.000000D+00 E= 6.984128D+00 MO Center= -4.9D-01, -3.2D+00, -2.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.873188 2 N s 281 2.763105 11 C s 252 -2.159255 10 C s 97 -1.761695 4 C s 194 -1.665864 8 C s 169 1.633566 7 C s 126 -1.574723 5 C s 253 1.302430 10 C px 165 1.201814 7 C s 254 1.174962 10 C py Vector 488 Occ=0.000000D+00 E= 7.021390D+00 MO Center= -2.2D+00, 2.1D+00, -1.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -2.339677 16 N s 128 2.286523 5 C py 223 2.103070 9 C s 165 -1.994588 7 C s 99 1.860929 4 C py 98 -1.591889 4 C px 169 -1.587886 7 C s 225 -1.351136 9 C py 426 -1.312555 16 N s 199 -1.197923 8 C px Vector 489 Occ=0.000000D+00 E= 7.043061D+00 MO Center= -1.5D+00, 7.4D-01, -1.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 2.310110 5 C py 194 -1.932787 8 C s 196 1.646412 8 C py 225 -0.968805 9 C py 43 0.929321 2 N s 467 -0.904011 17 O dyz 99 0.893683 4 C py 165 0.756310 7 C s 129 0.724946 5 C pz 496 0.697300 18 O dyz Vector 490 Occ=0.000000D+00 E= 7.047776D+00 MO Center= -1.3D+00, -4.1D-01, -3.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 2.192205 7 C s 165 1.952664 7 C s 281 -1.717999 11 C s 43 1.458929 2 N s 129 1.363656 5 C pz 196 1.225815 8 C py 223 -1.184276 9 C s 130 -1.167646 5 C s 195 1.124504 8 C px 127 1.057011 5 C px Vector 491 Occ=0.000000D+00 E= 7.058147D+00 MO Center= -2.1D-01, -2.3D+00, -1.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.998365 1 O dyz 126 0.859480 5 C s 314 -0.854421 12 N s 78 -0.763778 3 O dxz 128 -0.761178 5 C py 252 -0.717051 10 C s 28 -0.693631 1 O dyz 169 -0.598053 7 C s 84 0.566399 3 O dxz 194 0.545360 8 C s Vector 492 Occ=0.000000D+00 E= 7.065895D+00 MO Center= 1.4D+00, -9.0D-01, 6.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -1.692350 11 C s 195 1.674513 8 C px 224 1.617684 9 C px 126 1.599903 5 C s 98 1.498519 4 C px 314 -1.277616 12 N s 169 1.185813 7 C s 196 1.107788 8 C py 282 1.050696 11 C px 165 1.003647 7 C s Vector 493 Occ=0.000000D+00 E= 7.078736D+00 MO Center= -1.4D+00, 2.3D+00, 6.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.338338 9 C s 494 1.214598 18 O dxz 195 -0.974781 8 C px 126 -0.955671 5 C s 197 -0.906713 8 C pz 165 -0.830599 7 C s 169 -0.813944 7 C s 467 -0.798333 17 O dyz 500 -0.797533 18 O dxz 429 0.678153 16 N pz Vector 494 Occ=0.000000D+00 E= 7.088629D+00 MO Center= 2.5D+00, -4.3D-01, 1.0D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 2.185342 10 C py 281 2.025969 11 C s 223 -1.889571 9 C s 225 1.369828 9 C py 196 -1.220509 8 C py 126 -1.039356 5 C s 224 -1.013399 9 C px 283 0.887752 11 C py 128 -0.832989 5 C py 312 -0.708318 12 N py Vector 495 Occ=0.000000D+00 E= 7.097234D+00 MO Center= -8.2D-01, -2.4D+00, -3.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.028340 11 C s 78 0.979205 3 O dxz 169 -0.871109 7 C s 22 0.855910 1 O dyz 126 -0.745777 5 C s 20 -0.698961 1 O dxz 84 -0.650616 3 O dxz 165 -0.646803 7 C s 196 -0.596065 8 C py 254 0.597091 10 C py Vector 496 Occ=0.000000D+00 E= 7.106974D+00 MO Center= 8.1D-01, 1.7D+00, 7.4D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.045344 5 C s 409 1.005031 15 O dyz 281 -0.894034 11 C s 406 -0.750690 15 O dxy 415 -0.724131 15 O dyz 407 0.718553 15 O dxz 410 0.680449 15 O dzz 196 0.659204 8 C py 238 0.624106 9 C dxy 241 -0.601483 9 C dyz Vector 497 Occ=0.000000D+00 E= 7.149466D+00 MO Center= 1.8D-01, 2.5D+00, 6.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 409 -0.951609 15 O dyz 465 -0.899816 17 O dxz 407 0.885605 15 O dxz 415 0.675626 15 O dyz 413 -0.631757 15 O dxz 471 0.612806 17 O dxz 494 0.503739 18 O dxz 281 0.494667 11 C s 252 -0.453977 10 C s 500 -0.421622 18 O dxz Vector 498 Occ=0.000000D+00 E= 7.185387D+00 MO Center= 2.5D+00, -5.3D-01, 1.0D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.823412 9 C s 281 -2.283747 11 C s 254 -2.071056 10 C py 313 0.914717 12 N pz 378 0.906991 14 O dxz 225 -0.800577 9 C py 339 0.778587 13 O s 351 -0.781653 13 O dyz 195 -0.711306 8 C px 283 -0.669468 11 C py Vector 499 Occ=0.000000D+00 E= 7.198641D+00 MO Center= -7.1D-01, -2.7D+00, -3.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.210452 11 C s 254 1.855538 10 C py 128 -1.567331 5 C py 283 1.428347 11 C py 196 -1.309225 8 C py 77 1.145136 3 O dxy 252 -1.076160 10 C s 99 -0.968029 4 C py 97 -0.912272 4 C s 169 -0.916803 7 C s Vector 500 Occ=0.000000D+00 E= 7.227208D+00 MO Center= -2.0D+00, 2.4D+00, -9.7D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.991269 8 C s 281 -1.751151 11 C s 426 -1.750462 16 N s 493 1.562954 18 O dxy 127 1.310692 5 C px 428 1.199682 16 N py 499 -1.203210 18 O dxy 196 1.189532 8 C py 128 -1.170174 5 C py 224 1.080170 9 C px Vector 501 Occ=0.000000D+00 E= 7.264466D+00 MO Center= 3.2D+00, 1.7D-02, 1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.862018 9 C s 311 1.757588 12 N px 310 -1.734625 12 N s 253 1.401881 10 C px 378 -1.119795 14 O dxz 384 1.036448 14 O dxz 248 0.944764 10 C s 266 0.873456 10 C dxx 194 -0.842615 8 C s 252 -0.798038 10 C s Vector 502 Occ=0.000000D+00 E= 7.305297D+00 MO Center= -7.5D-01, 2.4D+00, 3.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.193918 16 N s 455 -2.350835 17 O s 43 1.148011 2 N s 238 1.040783 9 C dxy 195 1.009845 8 C px 39 0.969222 2 N s 457 0.970415 17 O py 428 -0.898222 16 N py 190 -0.881582 8 C s 474 0.831496 17 O dzz Vector 503 Occ=0.000000D+00 E= 7.348654D+00 MO Center= -1.3D+00, -2.7D+00, -4.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.214085 2 N s 99 3.402937 4 C py 43 2.832049 2 N s 41 2.585786 2 N py 223 2.422846 9 C s 126 -2.043153 5 C s 426 -1.817045 16 N s 281 -1.794662 11 C s 97 -1.617302 4 C s 283 -1.604494 11 C py Vector 504 Occ=0.000000D+00 E= 7.436883D+00 MO Center= -1.4D-01, 2.5D+00, 6.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 4.905367 15 O s 252 -3.603283 10 C s 430 3.378182 16 N s 455 3.045427 17 O s 225 -2.574719 9 C py 194 -2.549297 8 C s 195 2.346316 8 C px 281 1.955483 11 C s 310 -1.926341 12 N s 428 -1.845571 16 N py Vector 505 Occ=0.000000D+00 E= 7.500492D+00 MO Center= 4.7D-01, 1.9D+00, 5.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.269547 15 O s 426 -4.363924 16 N s 225 -3.834708 9 C py 252 -3.483803 10 C s 196 3.018566 8 C py 339 -2.717107 13 O s 126 2.620669 5 C s 398 -2.190445 15 O px 545 -2.085625 23 H s 253 1.908183 10 C px Vector 506 Occ=0.000000D+00 E= 7.506370D+00 MO Center= 2.5D+00, 2.9D-01, 1.0D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 -3.814860 14 O s 339 3.794817 13 O s 397 3.401816 15 O s 223 2.698987 9 C s 313 2.636840 12 N pz 225 -2.446795 9 C py 252 -1.955888 10 C s 312 -1.901966 12 N py 426 -1.798983 16 N s 196 1.493984 8 C py Vector 507 Occ=0.000000D+00 E= 7.517227D+00 MO Center= 2.4D+00, -1.9D-01, 1.1D+00, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.878990 12 N s 368 3.332745 14 O s 257 -2.463201 10 C px 252 -2.446393 10 C s 339 2.417462 13 O s 311 -2.103713 12 N px 253 -1.943335 10 C px 306 -1.725036 12 N s 371 -1.402235 14 O pz 386 -1.377914 14 O dyz Vector 508 Occ=0.000000D+00 E= 7.534126D+00 MO Center= -4.0D-01, 1.2D+00, 3.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 5.284830 15 O s 223 3.969637 9 C s 225 -3.637512 9 C py 252 -3.425419 10 C s 281 3.301135 11 C s 126 3.206452 5 C s 196 2.953648 8 C py 194 -2.839096 8 C s 430 -2.570597 16 N s 219 -2.228388 9 C s Vector 509 Occ=0.000000D+00 E= 7.537540D+00 MO Center= -1.1D+00, -1.5D+00, -3.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.151271 2 N s 68 2.960521 3 O s 10 2.345197 1 O s 224 -1.676485 9 C px 484 -1.623319 18 O s 41 1.502592 2 N py 69 1.480290 3 O px 35 -1.369017 2 N s 430 -1.363208 16 N s 253 1.329446 10 C px Vector 510 Occ=0.000000D+00 E= 7.573748D+00 MO Center= -1.1D+00, -2.6D+00, -4.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.072517 1 O s 68 -4.941265 3 O s 98 4.663763 4 C px 40 -4.320357 2 N px 281 -4.040558 11 C s 126 3.516580 5 C s 41 2.953621 2 N py 100 2.025413 4 C pz 12 1.919699 1 O py 69 -1.921166 3 O px Vector 511 Occ=0.000000D+00 E= 7.592569D+00 MO Center= -1.4D+00, 2.4D+00, 1.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.863095 5 C s 484 -5.438769 18 O s 427 -5.250325 16 N px 223 -5.200652 9 C s 455 4.632060 17 O s 195 4.309511 8 C px 196 3.761925 8 C py 197 2.771718 8 C pz 224 2.687884 9 C px 281 -2.439875 11 C s Vector 512 Occ=0.000000D+00 E= 7.691276D+00 MO Center= 9.1D-01, 2.3D+00, 8.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 2.695746 9 C px 401 -2.537648 15 O s 412 -2.269968 15 O dxy 195 2.193817 8 C px 399 2.118262 15 O py 551 -2.052866 23 H px 194 1.811938 8 C s 545 -1.777088 23 H s 406 1.697099 15 O dxy 430 1.696485 16 N s Vector 513 Occ=0.000000D+00 E= 7.723505D+00 MO Center= 8.8D-02, 2.7D+00, 6.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.247887 8 C s 430 -2.564536 16 N s 545 -2.212478 23 H s 399 1.583224 15 O py 223 -1.567505 9 C s 459 1.546559 17 O s 484 -1.527606 18 O s 224 1.442243 9 C px 456 1.384889 17 O px 470 -1.375963 17 O dxy Vector 514 Occ=0.000000D+00 E= 8.756112D+00 MO Center= 7.3D-01, -2.4D-01, 2.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 3.934703 11 C s 314 -3.743462 12 N s 248 3.641690 10 C s 219 3.320670 9 C s 252 3.263656 10 C s 223 2.985338 9 C s 97 2.803263 4 C s 281 2.590300 11 C s 169 2.349420 7 C s 194 2.151282 8 C s Vector 515 Occ=0.000000D+00 E= 8.803851D+00 MO Center= 1.3D-01, 3.2D-02, 9.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 -3.672676 9 C s 97 3.472813 4 C s 194 -3.459000 8 C s 223 -3.430052 9 C s 277 3.351157 11 C s 190 -3.102133 8 C s 93 2.861752 4 C s 430 2.365104 16 N s 43 -2.212587 2 N s 236 1.871139 9 C dzz Vector 516 Occ=0.000000D+00 E= 8.933852D+00 MO Center= -8.0D-01, -4.7D-02, -1.2D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.401566 7 C s 126 -5.059383 5 C s 169 3.902237 7 C s 161 3.802553 7 C s 252 3.310098 10 C s 194 -2.409441 8 C s 430 2.331237 16 N s 122 -2.300523 5 C s 190 -2.293007 8 C s 43 2.218026 2 N s Vector 517 Occ=0.000000D+00 E= 8.969755D+00 MO Center= -2.1D-01, -1.2D-01, -4.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.851224 5 C s 252 5.169841 10 C s 165 -4.931006 7 C s 194 -3.875677 8 C s 97 -3.777435 4 C s 169 -3.754701 7 C s 248 3.229410 10 C s 93 -2.141048 4 C s 190 -2.151163 8 C s 314 -2.076125 12 N s Vector 518 Occ=0.000000D+00 E= 9.034784D+00 MO Center= -1.2D+00, 3.6D-02, -1.2D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.410570 5 C s 169 4.704064 7 C s 161 3.942469 7 C s 122 3.763248 5 C s 165 3.671262 7 C s 140 -2.566321 5 C dxx 143 -2.548045 5 C dyy 145 -2.478946 5 C dzz 139 -2.423702 5 C dzz 134 -2.366700 5 C dxx Vector 519 Occ=0.000000D+00 E= 9.051774D+00 MO Center= -9.1D-02, -3.2D-02, -4.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.225962 8 C s 223 -6.667610 9 C s 97 -4.682987 4 C s 281 3.882049 11 C s 126 -3.188355 5 C s 93 -2.920372 4 C s 190 2.519292 8 C s 219 -2.471824 9 C s 277 2.388835 11 C s 211 -1.860716 8 C dyy Vector 520 Occ=0.000000D+00 E= 9.148421D+00 MO Center= 4.0D-01, -4.4D-01, 1.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.072627 11 C s 252 -7.372821 10 C s 97 -7.100290 4 C s 223 6.440107 9 C s 194 -5.266207 8 C s 126 4.835570 5 C s 277 2.847422 11 C s 248 -2.340418 10 C s 93 -2.136338 4 C s 300 -1.861901 11 C dzz Vector 521 Occ=0.000000D+00 E= 1.282927D+01 MO Center= 2.6D+00, -1.2D-01, 1.0D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.080935 12 N s 306 6.742397 12 N s 318 -3.201418 12 N dxx 321 -3.193250 12 N dyy 323 -3.202566 12 N dzz 327 -2.663855 12 N dyy 324 -2.618981 12 N dxx 329 -2.594043 12 N dzz 302 -1.836401 12 N s 257 -1.706876 10 C px Vector 522 Occ=0.000000D+00 E= 1.285443D+01 MO Center= -1.1D+00, -1.3D+00, -3.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.490958 2 N s 35 5.677437 2 N s 426 -3.927545 16 N s 422 -3.490980 16 N s 52 -2.732365 2 N dzz 47 -2.717996 2 N dxx 50 -2.727821 2 N dyy 53 -2.289143 2 N dxx 58 -2.290642 2 N dzz 56 -2.237282 2 N dyy Vector 523 Occ=0.000000D+00 E= 1.288547D+01 MO Center= -1.3D+00, 8.9D-01, -1.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.372987 16 N s 422 5.579114 16 N s 39 4.453797 2 N s 35 3.401493 2 N s 434 -2.756431 16 N dxx 437 -2.764622 16 N dyy 439 -2.769177 16 N dzz 440 -2.421198 16 N dxx 445 -2.432523 16 N dzz 443 -2.384290 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.785908D+01 MO Center= 3.2D+00, -7.5D-02, 1.3D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.098475 12 N s 364 5.391847 14 O s 335 5.301244 13 O s 339 4.897258 13 O s 368 4.856630 14 O s 372 -3.867776 14 O s 343 -3.702516 13 O s 376 -2.347517 14 O dxx 379 -2.349153 14 O dyy 381 -2.353095 14 O dzz Vector 525 Occ=0.000000D+00 E= 1.795645D+01 MO Center= -1.2D+00, -2.9D+00, -5.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.909611 2 N s 6 5.258598 1 O s 10 5.200233 1 O s 64 5.090935 3 O s 68 4.972205 3 O s 14 -4.796742 1 O s 72 -4.534380 3 O s 103 3.211045 4 C py 18 -2.323494 1 O dxx 21 -2.326266 1 O dyy Vector 526 Occ=0.000000D+00 E= 1.798196D+01 MO Center= -1.8D+00, 2.5D+00, 2.9D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 9.271906 16 N s 480 5.399191 18 O s 484 5.384602 18 O s 488 -5.312574 18 O s 451 5.058886 17 O s 455 4.996355 17 O s 459 -4.379780 17 O s 200 -2.730717 8 C py 199 2.489279 8 C px 492 -2.397590 18 O dxx Vector 527 Occ=0.000000D+00 E= 1.803778D+01 MO Center= 1.1D+00, 1.9D+00, 8.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 7.701172 15 O s 393 6.741316 15 O s 223 5.123235 9 C s 252 -3.402436 10 C s 194 -3.251271 8 C s 225 -3.138986 9 C py 405 -3.074944 15 O dxx 408 -3.069816 15 O dyy 410 -3.078038 15 O dzz 414 -2.788575 15 O dyy Vector 528 Occ=0.000000D+00 E= 1.810102D+01 MO Center= 3.0D+00, 1.4D-01, 1.2D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 6.449211 13 O s 372 -6.426233 14 O s 339 -5.684751 13 O s 368 5.410880 14 O s 335 -5.155856 13 O s 364 4.925747 14 O s 317 3.415999 12 N pz 316 -2.941995 12 N py 347 2.316301 13 O dxx 350 2.311864 13 O dyy Vector 529 Occ=0.000000D+00 E= 1.815585D+01 MO Center= -1.3D+00, -2.4D+00, -4.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.446054 1 O s 72 -7.411166 3 O s 68 5.826622 3 O s 10 -5.781593 1 O s 44 -5.134587 2 N px 6 -4.835500 1 O s 64 4.838912 3 O s 459 -2.978790 17 O s 45 2.813035 2 N py 455 2.808602 17 O s Vector 530 Occ=0.000000D+00 E= 1.817933D+01 MO Center= -1.5D+00, 2.0D+00, 1.8D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 7.878697 17 O s 488 -7.336579 18 O s 455 -6.045227 17 O s 484 5.704319 18 O s 431 -5.033429 16 N px 451 -4.748935 17 O s 480 4.568739 18 O s 72 -3.438496 3 O s 432 -3.282200 16 N py 14 2.786607 1 O s Vector 531 Occ=0.000000D+00 E= 3.549354D+01 MO Center= -1.2D+00, -3.5D-02, -2.0D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.410579 7 C s 169 5.948092 7 C s 161 5.282979 7 C s 126 4.323531 5 C s 157 -4.213998 7 C s 184 -2.849004 7 C dzz 133 2.703418 5 C pz 182 -2.701754 7 C dyy 179 -2.645247 7 C dxx 178 -2.607387 7 C dzz Vector 532 Occ=0.000000D+00 E= 3.564988D+01 MO Center= 4.1D-01, -2.9D-01, 5.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.505198 8 C s 252 4.214705 10 C s 277 4.190037 11 C s 314 -4.114633 12 N s 97 3.994562 4 C s 165 -2.976127 7 C s 219 2.964316 9 C s 273 -2.593904 11 C s 281 2.506849 11 C s 248 2.389971 10 C s Vector 533 Occ=0.000000D+00 E= 3.619563D+01 MO Center= 5.4D-01, -6.5D-02, 2.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.081945 9 C s 277 -4.215631 11 C s 219 4.135024 9 C s 281 -3.582246 11 C s 215 -3.093350 9 C s 273 2.967175 11 C s 237 -2.370110 9 C dxx 295 2.106413 11 C dxx 236 -1.950157 9 C dzz 240 -1.922227 9 C dyy Vector 534 Occ=0.000000D+00 E= 3.628122D+01 MO Center= -3.9D-01, 3.5D-01, -2.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.303970 8 C s 252 -5.446194 10 C s 126 -4.975655 5 C s 165 4.131216 7 C s 281 3.887366 11 C s 190 3.527784 8 C s 186 -3.138973 8 C s 430 -3.033542 16 N s 208 -2.467317 8 C dxx 211 -2.460500 8 C dyy Vector 535 Occ=0.000000D+00 E= 3.633843D+01 MO Center= -3.7D-01, -6.4D-01, -2.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.687290 4 C s 223 4.743178 9 C s 93 3.947304 4 C s 194 -3.718353 8 C s 89 -3.523284 4 C s 43 -3.433956 2 N s 252 -3.376105 10 C s 126 -3.249863 5 C s 114 -2.939593 4 C dyy 165 2.855134 7 C s Vector 536 Occ=0.000000D+00 E= 3.676481D+01 MO Center= -1.1D-01, -1.6D-01, -1.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.447275 5 C s 252 -5.360215 10 C s 122 4.843289 5 C s 248 -4.530920 10 C s 165 -3.446665 7 C s 118 -3.297952 5 C s 244 3.043987 10 C s 223 2.622304 9 C s 266 2.286395 10 C dxx 314 2.283942 12 N s Vector 537 Occ=0.000000D+00 E= 3.691268D+01 MO Center= 1.2D-01, 2.8D-02, 6.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.641540 9 C s 194 -5.141500 8 C s 281 4.914283 11 C s 97 -4.848229 4 C s 252 -3.393075 10 C s 190 -3.163205 8 C s 219 3.166595 9 C s 277 2.845158 11 C s 93 -2.776211 4 C s 43 2.452871 2 N s Vector 538 Occ=0.000000D+00 E= 5.109272D+01 MO Center= -6.5D-01, -1.2D+00, -1.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.938009 2 N s 35 4.333330 2 N s 426 -3.965916 16 N s 31 -3.624949 2 N s 310 -2.807269 12 N s 422 -2.532258 16 N s 58 -2.279087 2 N dzz 53 -2.228852 2 N dxx 56 -2.231129 2 N dyy 30 2.132974 2 N s Vector 539 Occ=0.000000D+00 E= 5.119755D+01 MO Center= 1.8D+00, 3.7D-01, 8.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.163975 12 N s 306 4.866001 12 N s 426 -4.029830 16 N s 302 -3.964573 12 N s 324 -2.436608 12 N dxx 327 -2.427937 12 N dyy 422 -2.421890 16 N s 301 2.329536 12 N s 318 -2.321581 12 N dxx 321 -2.326391 12 N dyy Vector 540 Occ=0.000000D+00 E= 5.141144D+01 MO Center= -9.0D-01, 3.4D-01, -6.0D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.577849 16 N s 39 5.829411 2 N s 422 3.891125 16 N s 418 -3.407927 16 N s 35 3.022565 2 N s 31 -2.626280 2 N s 310 2.606191 12 N s 445 -2.286025 16 N dzz 440 -2.267123 16 N dxx 443 -2.226803 16 N dyy Vector 541 Occ=0.000000D+00 E= 6.739380D+01 MO Center= 3.2D+00, -7.4D-02, 1.3D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.815754 12 N s 339 4.923487 13 O s 368 4.842405 14 O s 372 -4.147306 14 O s 343 -4.017759 13 O s 364 3.693602 14 O s 335 3.623733 13 O s 360 -3.081297 14 O s 331 -3.040776 13 O s 257 -1.932696 10 C px Vector 542 Occ=0.000000D+00 E= 6.781562D+01 MO Center= -1.2D+00, -3.0D+00, -5.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.150949 2 N s 14 -5.435893 1 O s 10 5.394441 1 O s 68 5.001996 3 O s 72 -4.867591 3 O s 103 3.744048 4 C py 6 3.678422 1 O s 64 3.461121 3 O s 2 -3.120458 1 O s 60 -2.930374 3 O s Vector 543 Occ=0.000000D+00 E= 6.800321D+01 MO Center= -1.6D+00, 2.3D+00, 5.1D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 9.858495 16 N s 488 -5.898131 18 O s 484 5.470390 18 O s 455 4.566497 17 O s 459 -4.091448 17 O s 480 3.661567 18 O s 451 3.260761 17 O s 476 -3.116113 18 O s 200 -2.766823 8 C py 199 2.719404 8 C px Vector 544 Occ=0.000000D+00 E= 6.821013D+01 MO Center= 1.3D+00, 1.2D+00, 8.8D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 5.552323 15 O s 343 -4.677810 13 O s 488 -4.658906 18 O s 372 4.587917 14 O s 368 -4.406654 14 O s 223 4.271144 9 C s 339 3.684938 13 O s 484 3.538910 18 O s 393 3.174111 15 O s 430 3.076289 16 N s Vector 545 Occ=0.000000D+00 E= 6.837940D+01 MO Center= 1.7D+00, 1.0D+00, 8.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 5.749212 13 O s 372 -5.731463 14 O s 339 -4.806237 13 O s 368 4.225503 14 O s 488 -4.236235 18 O s 459 3.669651 17 O s 397 3.637366 15 O s 484 3.173894 18 O s 317 3.120140 12 N pz 335 -2.986276 13 O s Vector 546 Occ=0.000000D+00 E= 6.854546D+01 MO Center= -1.4D+00, -2.9D+00, -5.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -9.199393 3 O s 14 8.871436 1 O s 68 6.607956 3 O s 44 -6.406661 2 N px 10 -6.087981 1 O s 64 3.656946 3 O s 45 3.518615 2 N py 6 -3.364071 1 O s 60 -3.199961 3 O s 2 2.946143 1 O s Vector 547 Occ=0.000000D+00 E= 6.888377D+01 MO Center= -4.9D-01, 2.6D+00, 4.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.102831 17 O s 455 -6.785702 17 O s 488 -6.347112 18 O s 397 -5.104978 15 O s 431 -4.965244 16 N px 484 4.350718 18 O s 432 -3.852263 16 N py 451 -3.464079 17 O s 447 3.092238 17 O s 393 -2.800797 15 O s center of mass -------------- x = 0.07756879 y = 0.01075276 z = 0.08243271 moments of inertia (a.u.) ------------------ 4114.152785118713 -39.550329525840 -1092.776959053275 -39.550329525840 3670.016385667500 -373.675377145995 -1092.776959053275 -373.675377145995 6196.271978470072 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 0.126777 -2.516882 -2.516882 5.160542 1 0 1 0 0.345245 -0.703690 -0.703690 1.752624 1 0 0 1 -0.616666 -1.903887 -1.903887 3.191109 2 2 0 0 -102.629825 -783.397393 -783.397393 1464.164961 2 1 1 0 -1.290409 -9.589897 -9.589897 17.889385 2 1 0 1 -9.148422 -289.328589 -289.328589 569.508755 2 0 2 0 -107.370088 -897.252383 -897.252383 1687.134679 2 0 1 1 -2.573019 -96.143506 -96.143506 189.713993 2 0 0 2 -78.237321 -257.832386 -257.832386 437.427451 Line search: step= 1.00 grad=-1.5D-02 hess= 1.4D-02 energy= -961.298621 mode=downhill new step= 0.55 predicted energy= -961.301490 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 2 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.43918563 -3.69157392 -0.21298606 2 N 7.0000 -1.06752371 -2.65677445 -0.50785232 3 O 8.0000 -2.23015947 -2.69365071 -0.95102211 4 C 6.0000 -0.47264952 -1.38320489 -0.33970601 5 C 6.0000 -1.26389392 -0.16686128 -0.70601196 6 H 1.0000 -2.31980794 -0.27515982 -0.47846499 7 C 6.0000 -1.31101231 -0.00818458 -2.29702388 8 C 6.0000 -0.66886947 1.06663440 -0.09123182 9 C 6.0000 0.62091406 1.10545849 0.42973079 10 C 6.0000 1.35523895 -0.09350602 0.51643845 11 C 6.0000 0.77891461 -1.32258569 0.18480212 12 N 7.0000 2.70526356 -0.08108857 1.05055463 13 O 8.0000 3.56026751 0.60047033 0.49016615 14 O 8.0000 2.94511186 -0.77968456 2.03790208 15 O 8.0000 1.16074261 2.21772449 0.91061436 16 N 7.0000 -1.45722805 2.20473524 -0.00189229 17 O 8.0000 -0.95686576 3.30087691 0.43154876 18 O 8.0000 -2.64392734 2.15643182 -0.36517622 19 H 1.0000 -1.78819102 -0.88116736 -2.73442582 20 H 1.0000 -0.29827402 0.09196536 -2.68297516 21 H 1.0000 -1.89146790 0.87463712 -2.55313144 22 H 1.0000 1.32063308 -2.23194425 0.37289520 23 H 1.0000 0.45719087 2.89627489 0.77114402 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1268.7252243194 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 4.0504201179 1.5381783302 2.6287482617 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 19.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.06283E-07 Largest S eigenvalue : 5.21495E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.06D-07 9.32D-07 1.39D-06 1.66D-06 4.32D-06 5.21D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 3874.4 Time prior to 1st pass: 3874.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.2947474364 -2.23D+03 7.19D-04 5.47D-02 3963.0 d= 0,ls=0.0,diis 2 -961.3010890014 -6.34D-03 2.93D-04 1.00D-02 4052.7 d= 0,ls=0.0,diis 3 -961.2990841724 2.00D-03 2.09D-04 3.04D-02 4141.8 d= 0,ls=0.0,diis 4 -961.3020177365 -2.93D-03 3.80D-05 4.86D-04 4230.8 d= 0,ls=0.0,diis 5 -961.3020507472 -3.30D-05 1.73D-05 1.39D-04 4319.8 d= 0,ls=0.0,diis 6 -961.3020634617 -1.27D-05 5.94D-06 9.28D-06 4409.5 d= 0,ls=0.0,diis 7 -961.3020640921 -6.30D-07 2.80D-06 3.87D-06 4499.2 Total DFT energy = -961.302064092052 One electron energy = -3851.433940811775 Coulomb energy = 1742.667399373001 Exchange-Corr. energy = -121.260746972676 Nuclear repulsion energy = 1268.725224319399 Numeric. integr. density = 125.999892617912 Total iterative time = 624.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.905874D+01 MO Center= 1.2D+00, 2.2D+00, 9.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552724 15 O s 389 0.463070 15 O s 397 0.048705 15 O s 223 0.033346 9 C s 194 -0.025704 8 C s 252 -0.025337 10 C s Vector 2 Occ=2.000000D+00 E=-1.905654D+01 MO Center= 3.6D+00, 6.0D-01, 4.9D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552648 13 O s 331 0.463272 13 O s 343 -0.048260 13 O s 339 0.043182 13 O s 314 0.028980 12 N s Vector 3 Occ=2.000000D+00 E=-1.905578D+01 MO Center= 2.9D+00, -7.8D-01, 2.0D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552648 14 O s 360 0.463280 14 O s 372 -0.047514 14 O s 368 0.042541 14 O s 314 0.027497 12 N s Vector 4 Occ=2.000000D+00 E=-1.903749D+01 MO Center= -9.6D-01, 3.3D+00, 4.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552715 17 O s 447 0.463188 17 O s 459 -0.060651 17 O s 455 0.047859 17 O s 430 0.045348 16 N s Vector 5 Occ=2.000000D+00 E=-1.903417D+01 MO Center= -2.6D+00, 2.2D+00, -3.7D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552706 18 O s 476 0.463218 18 O s 488 -0.059874 18 O s 484 0.046632 18 O s 430 0.043904 16 N s 431 -0.029813 16 N px Vector 6 Occ=2.000000D+00 E=-1.903130D+01 MO Center= -2.2D+00, -2.7D+00, -9.5D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552704 3 O s 60 0.463222 3 O s 72 -0.060464 3 O s 68 0.046120 3 O s 43 0.043402 2 N s 44 -0.031415 2 N px Vector 7 Occ=2.000000D+00 E=-1.902744D+01 MO Center= -4.4D-01, -3.7D+00, -2.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552703 1 O s 2 0.463241 1 O s 14 -0.059422 1 O s 10 0.045589 1 O s 43 0.045356 2 N s Vector 8 Occ=2.000000D+00 E=-1.444810D+01 MO Center= 2.7D+00, -8.1D-02, 1.1D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559276 12 N s 302 0.457635 12 N s 310 0.048964 12 N s 306 0.025125 12 N s Vector 9 Occ=2.000000D+00 E=-1.442725D+01 MO Center= -1.5D+00, 2.2D+00, -1.9D-03, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559284 16 N s 418 0.457621 16 N s 426 0.054988 16 N s Vector 10 Occ=2.000000D+00 E=-1.442477D+01 MO Center= -1.1D+00, -2.7D+00, -5.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559279 2 N s 31 0.457651 2 N s 39 0.054536 2 N s Vector 11 Occ=2.000000D+00 E=-1.017548D+01 MO Center= 6.2D-01, 1.1D+00, 4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565286 9 C s 215 0.452635 9 C s 223 0.043695 9 C s 219 0.037946 9 C s Vector 12 Occ=2.000000D+00 E=-1.012150D+01 MO Center= 1.4D+00, -9.4D-02, 5.2D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.565140 10 C s 244 0.452314 10 C s 252 0.059391 10 C s 248 0.035114 10 C s 314 -0.026977 12 N s 266 -0.025543 10 C dxx Vector 13 Occ=2.000000D+00 E=-1.011931D+01 MO Center= -6.7D-01, 1.1D+00, -9.1D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565227 8 C s 186 0.452398 8 C s 194 0.057236 8 C s 190 0.032393 8 C s Vector 14 Occ=2.000000D+00 E=-1.011461D+01 MO Center= -4.7D-01, -1.4D+00, -3.4D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.564569 4 C s 89 0.451898 4 C s 97 0.066094 4 C s 93 0.030678 4 C s 43 -0.029796 2 N s 272 0.026864 11 C s Vector 15 Occ=2.000000D+00 E=-1.010679D+01 MO Center= 7.8D-01, -1.3D+00, 1.8D-01, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564434 11 C s 273 0.451992 11 C s 277 0.040780 11 C s 281 0.033671 11 C s 88 -0.026984 4 C s 194 0.025072 8 C s Vector 16 Occ=2.000000D+00 E=-1.010284D+01 MO Center= -1.3D+00, -1.7D-01, -7.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565302 5 C s 118 0.452527 5 C s 122 0.038325 5 C s 126 0.031493 5 C s 165 -0.025031 7 C s Vector 17 Occ=2.000000D+00 E=-1.006406D+01 MO Center= -1.3D+00, -8.2D-03, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565201 7 C s 157 0.452993 7 C s 165 0.064502 7 C s 161 0.030757 7 C s 169 0.025207 7 C s Vector 18 Occ=2.000000D+00 E=-1.123932D+00 MO Center= 3.0D+00, -7.9D-02, 1.1D+00, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.389659 12 N s 335 0.269431 13 O s 364 0.264097 14 O s 310 0.173084 12 N s 339 0.155765 13 O s 368 0.153614 14 O s 302 -0.139721 12 N s 314 0.139274 12 N s 257 -0.101776 10 C px 301 -0.092569 12 N s Vector 19 Occ=2.000000D+00 E=-1.094720D+00 MO Center= -1.6D+00, 2.3D+00, 2.0D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.385356 16 N s 480 0.267951 18 O s 451 0.249017 17 O s 426 0.164341 16 N s 484 0.164993 18 O s 455 0.146106 17 O s 418 -0.137215 16 N s 430 0.117297 16 N s 476 -0.092522 18 O s 417 -0.090716 16 N s Vector 20 Occ=2.000000D+00 E=-1.093660D+00 MO Center= -1.2D+00, -2.8D+00, -5.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.391385 2 N s 64 0.265430 3 O s 6 0.256231 1 O s 68 0.157207 3 O s 10 0.155208 1 O s 39 0.155903 2 N s 31 -0.139123 2 N s 43 0.107747 2 N s 30 -0.092067 2 N s 60 -0.091234 3 O s Vector 21 Occ=2.000000D+00 E=-9.866090D-01 MO Center= 7.7D-01, 2.0D+00, 7.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.474752 15 O s 397 0.340757 15 O s 223 0.166218 9 C s 389 -0.162427 15 O s 219 0.152141 9 C s 252 -0.113538 10 C s 480 -0.106673 18 O s 388 -0.105209 15 O s 225 -0.100307 9 C py 484 -0.079133 18 O s Vector 22 Occ=2.000000D+00 E=-9.470809D-01 MO Center= 3.0D+00, -8.5D-02, 1.2D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 335 0.359707 13 O s 364 -0.360764 14 O s 368 -0.245952 14 O s 339 0.243412 13 O s 309 -0.148316 12 N pz 308 0.133337 12 N py 331 -0.121881 13 O s 360 0.122375 14 O s 305 -0.104615 12 N pz 304 0.094222 12 N py Vector 23 Occ=2.000000D+00 E=-9.176294D-01 MO Center= -1.2D+00, -3.0D+00, -5.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.358471 1 O s 64 -0.351957 3 O s 10 0.272024 1 O s 68 -0.267710 3 O s 36 0.168002 2 N px 2 -0.122963 1 O s 60 0.120604 3 O s 32 0.117104 2 N px 37 -0.094727 2 N py 1 -0.079620 1 O s Vector 24 Occ=2.000000D+00 E=-9.164136D-01 MO Center= -1.4D+00, 2.5D+00, 9.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.372898 17 O s 480 -0.326427 18 O s 455 0.281864 17 O s 484 -0.250784 18 O s 423 0.148248 16 N px 447 -0.127231 17 O s 393 -0.117987 15 O s 476 0.111831 18 O s 419 0.102892 16 N px 424 0.101950 16 N py Vector 25 Occ=2.000000D+00 E=-7.917524D-01 MO Center= 8.4D-02, -1.9D-01, 1.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.213766 10 C s 93 0.211904 4 C s 277 0.203963 11 C s 190 0.189349 8 C s 122 0.165129 5 C s 219 0.146350 9 C s 393 -0.108297 15 O s 397 -0.081671 15 O s 89 -0.078400 4 C s 244 -0.078763 10 C s Vector 26 Occ=2.000000D+00 E=-7.334802D-01 MO Center= -5.6D-02, 7.3D-01, 1.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.269510 8 C s 248 -0.204651 10 C s 430 -0.175120 16 N s 277 -0.154724 11 C s 422 0.133434 16 N s 451 -0.131069 17 O s 480 -0.131690 18 O s 314 0.125471 12 N s 424 -0.122898 16 N py 194 0.118997 8 C s Vector 27 Occ=2.000000D+00 E=-7.210897D-01 MO Center= 6.5D-02, -7.9D-01, -1.9D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.269353 4 C s 248 -0.190360 10 C s 43 -0.156574 2 N s 219 -0.148655 9 C s 314 0.135550 12 N s 37 0.129154 2 N py 64 -0.121968 3 O s 35 0.120344 2 N s 6 -0.115580 1 O s 68 -0.107019 3 O s Vector 28 Occ=2.000000D+00 E=-6.458912D-01 MO Center= -1.0D+00, -7.7D-02, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.286397 7 C s 122 0.247208 5 C s 422 -0.133841 16 N s 126 0.124831 5 C s 430 0.122642 16 N s 43 0.115391 2 N s 451 0.109156 17 O s 277 -0.108251 11 C s 35 -0.105228 2 N s 157 -0.104020 7 C s Vector 29 Occ=2.000000D+00 E=-6.206976D-01 MO Center= 7.8D-01, -9.3D-02, 3.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.226048 12 N s 219 -0.171124 9 C s 310 0.147520 12 N s 335 -0.146592 13 O s 364 -0.146997 14 O s 277 -0.141177 11 C s 307 -0.141466 12 N px 249 0.137752 10 C px 339 -0.134861 13 O s 422 0.133010 16 N s Vector 30 Occ=2.000000D+00 E=-6.004394D-01 MO Center= 2.7D-01, -2.5D-01, 1.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 -0.284018 11 C s 219 0.273060 9 C s 35 0.162246 2 N s 250 0.131750 10 C py 64 -0.121341 3 O s 68 -0.109822 3 O s 393 -0.109384 15 O s 223 0.108571 9 C s 273 0.101228 11 C s 395 -0.098259 15 O py Vector 31 Occ=2.000000D+00 E=-5.493864D-01 MO Center= -7.4D-01, 2.0D-01, -1.1D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.315602 7 C s 122 -0.200945 5 C s 422 0.116885 16 N s 157 -0.110362 7 C s 165 0.103798 7 C s 306 -0.103294 12 N s 126 -0.095397 5 C s 190 -0.093893 8 C s 219 0.093635 9 C s 455 -0.093420 17 O s Vector 32 Occ=2.000000D+00 E=-5.129260D-01 MO Center= -2.6D-01, 1.3D+00, 1.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.199940 16 N s 480 -0.168287 18 O s 484 -0.164854 18 O s 220 0.147891 9 C px 194 -0.142827 8 C s 395 -0.141138 15 O py 190 -0.137533 8 C s 122 0.121680 5 C s 455 -0.121263 17 O s 426 0.117688 16 N s Vector 33 Occ=2.000000D+00 E=-4.827254D-01 MO Center= 1.4D+00, -3.7D-01, 5.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.235498 12 N s 339 -0.206259 13 O s 335 -0.200716 13 O s 368 -0.193507 14 O s 364 -0.186177 14 O s 248 -0.181316 10 C s 35 -0.152177 2 N s 68 0.137563 3 O s 64 0.129369 3 O s 310 0.129777 12 N s Vector 34 Occ=2.000000D+00 E=-4.523553D-01 MO Center= -1.1D-01, -4.0D-01, 1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.178131 3 O s 35 -0.156963 2 N s 64 0.156725 3 O s 169 -0.141369 7 C s 10 0.135397 1 O s 484 0.132700 18 O s 6 0.124127 1 O s 430 -0.118304 16 N s 480 0.117896 18 O s 422 -0.117134 16 N s Vector 35 Occ=2.000000D+00 E=-4.472103D-01 MO Center= 1.1D+00, 5.5D-01, 5.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 0.173359 12 N py 430 -0.147272 16 N s 309 0.126978 12 N pz 199 -0.121148 8 C px 455 0.121193 17 O s 488 0.120995 18 O s 424 -0.118231 16 N py 304 0.114548 12 N py 312 0.113991 12 N py 431 0.112680 16 N px Vector 36 Occ=2.000000D+00 E=-4.415069D-01 MO Center= 3.4D-02, 5.3D-02, 1.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 395 0.187859 15 O py 10 0.145253 1 O s 6 0.141186 1 O s 399 0.132303 15 O py 451 -0.131375 17 O s 391 0.129550 15 O py 277 -0.126060 11 C s 93 0.123611 4 C s 455 -0.121530 17 O s 35 -0.116723 2 N s Vector 37 Occ=2.000000D+00 E=-4.228724D-01 MO Center= 3.4D-01, -3.0D-01, 2.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 -0.144517 12 N px 43 0.134074 2 N s 169 0.126330 7 C s 368 0.118738 14 O s 10 -0.117496 1 O s 37 -0.115245 2 N py 249 0.111411 10 C px 430 0.111654 16 N s 6 -0.109812 1 O s 257 0.104627 10 C px Vector 38 Occ=2.000000D+00 E=-4.182406D-01 MO Center= 1.1D+00, 6.2D-01, 5.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 425 0.179876 16 N pz 339 0.175427 13 O s 309 0.165752 12 N pz 335 0.141592 13 O s 169 -0.135022 7 C s 337 0.134575 13 O py 368 -0.123637 14 O s 307 -0.119815 12 N px 421 0.118346 16 N pz 429 0.113785 16 N pz Vector 39 Occ=2.000000D+00 E=-4.131687D-01 MO Center= 6.4D-01, 7.2D-01, 5.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 425 0.203973 16 N pz 368 0.172653 14 O s 309 -0.158827 12 N pz 339 -0.152521 13 O s 364 0.143662 14 O s 421 0.133946 16 N pz 429 0.134045 16 N pz 335 -0.121568 13 O s 336 -0.116421 13 O px 454 0.106166 17 O pz Vector 40 Occ=2.000000D+00 E=-4.100627D-01 MO Center= -7.9D-01, -2.0D+00, -3.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.284645 2 N pz 34 0.186857 2 N pz 42 0.181165 2 N pz 9 0.138238 1 O pz 169 -0.138723 7 C s 67 0.123709 3 O pz 43 -0.122588 2 N s 126 -0.118614 5 C s 13 0.104206 1 O pz 133 -0.101201 5 C pz Vector 41 Occ=2.000000D+00 E=-4.047419D-01 MO Center= -1.3D+00, 1.3D-01, -2.9D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 0.194679 18 O s 423 0.185521 16 N px 480 0.161016 18 O s 36 -0.144023 2 N px 481 -0.133639 18 O px 68 -0.126190 3 O s 419 0.122454 16 N px 192 0.110633 8 C py 64 -0.107831 3 O s 430 -0.107983 16 N s Vector 42 Occ=2.000000D+00 E=-4.000402D-01 MO Center= 1.0D+00, -1.6D-01, 3.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 0.194808 12 N py 93 -0.136753 4 C s 304 0.127906 12 N py 278 0.117754 11 C px 367 0.115504 14 O pz 312 0.112616 12 N py 338 0.111464 13 O pz 535 0.109595 22 H s 339 -0.108673 13 O s 455 -0.108430 17 O s Vector 43 Occ=2.000000D+00 E=-3.887406D-01 MO Center= -1.2D+00, -9.8D-01, -3.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.191319 3 O s 10 0.190363 1 O s 36 -0.181740 2 N px 8 -0.154129 1 O py 65 0.151558 3 O px 484 -0.149277 18 O s 64 -0.146110 3 O s 6 0.142649 1 O s 423 -0.128995 16 N px 44 0.126616 2 N px Vector 44 Occ=2.000000D+00 E=-3.701401D-01 MO Center= -6.0D-01, 5.6D-01, -1.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.148281 15 O px 481 -0.140635 18 O px 397 0.138742 15 O s 484 0.132328 18 O s 393 0.121000 15 O s 10 0.120026 1 O s 398 0.114978 15 O px 124 0.113625 5 C py 190 0.104512 8 C s 390 0.104076 15 O px Vector 45 Occ=2.000000D+00 E=-3.441350D-01 MO Center= -2.2D-01, -4.1D-01, -4.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.149330 10 C py 123 -0.131213 5 C px 162 -0.123907 7 C px 278 -0.121067 11 C px 279 -0.119303 11 C py 246 0.105672 10 C py 94 0.101631 4 C px 65 0.100151 3 O px 119 -0.092224 5 C px 147 0.092557 6 H s Vector 46 Occ=2.000000D+00 E=-3.305927D-01 MO Center= 2.8D-01, 6.1D-01, 4.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.170496 15 O pz 400 0.150316 15 O pz 222 0.144881 9 C pz 392 0.116393 15 O pz 250 -0.110471 10 C py 279 0.104228 11 C py 220 -0.099016 9 C px 218 0.095291 9 C pz 395 -0.089775 15 O py 125 0.087246 5 C pz Vector 47 Occ=2.000000D+00 E=-3.220771D-01 MO Center= 8.0D-02, 2.1D-01, -2.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.185153 15 O pz 400 0.155809 15 O pz 279 -0.138935 11 C py 392 0.126977 15 O pz 163 -0.124340 7 C py 535 0.110195 22 H s 221 -0.109233 9 C py 525 -0.106622 21 H s 275 -0.097914 11 C py 534 0.092183 22 H s Vector 48 Occ=2.000000D+00 E=-3.106327D-01 MO Center= -3.2D-02, 1.1D+00, -4.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.237079 15 O px 398 0.195450 15 O px 390 0.164910 15 O px 397 0.156995 15 O s 505 0.141697 19 H s 162 -0.117631 7 C px 222 -0.113754 9 C pz 393 0.112796 15 O s 504 0.104649 19 H s 163 -0.101843 7 C py Vector 49 Occ=2.000000D+00 E=-2.802071D-01 MO Center= -5.6D-01, 1.5D-01, -7.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.218731 5 C pz 164 -0.190716 7 C pz 169 -0.190141 7 C s 396 -0.155448 15 O pz 121 0.144610 5 C pz 168 -0.141325 7 C pz 400 -0.136787 15 O pz 430 -0.129687 16 N s 133 -0.128600 5 C pz 160 -0.129186 7 C pz Vector 50 Occ=2.000000D+00 E=-2.730334D-01 MO Center= -1.0D+00, 7.4D-02, -1.4D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.207802 7 C py 525 0.171859 21 H s 159 0.150490 7 C py 124 -0.149298 5 C py 167 0.149795 7 C py 505 -0.147506 19 H s 128 -0.123996 5 C py 524 0.124154 21 H s 394 0.110715 15 O px 504 -0.107169 19 H s Vector 51 Occ=2.000000D+00 E=-2.612169D-01 MO Center= -9.0D-01, 9.1D-02, -1.2D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.191541 5 C px 162 -0.186451 7 C px 515 -0.168272 20 H s 127 0.151500 5 C px 147 -0.150116 6 H s 158 -0.134469 7 C px 119 0.132503 5 C px 166 -0.130216 7 C px 514 -0.120562 20 H s 146 -0.114967 6 H s Vector 52 Occ=2.000000D+00 E=-2.325051D-01 MO Center= 9.4D-01, -3.4D-01, 3.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.178823 11 C pz 251 0.157813 10 C pz 284 0.130893 11 C pz 396 -0.130709 15 O pz 365 -0.126918 14 O px 169 -0.123074 7 C s 255 0.123073 10 C pz 400 -0.120524 15 O pz 366 -0.119320 14 O py 276 0.118299 11 C pz Vector 53 Occ=2.000000D+00 E=-2.151783D-01 MO Center= 1.9D+00, 3.8D-01, 7.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.229085 13 O px 340 0.201637 13 O px 365 0.193790 14 O px 369 0.175686 14 O px 332 0.161397 13 O px 361 0.136763 14 O px 430 0.103043 16 N s 453 0.102756 17 O py 338 0.101638 13 O pz 452 -0.100519 17 O px Vector 54 Occ=2.000000D+00 E=-2.117614D-01 MO Center= 3.1D+00, -8.2D-02, 1.2D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.348691 10 C px 337 -0.233924 13 O py 366 0.222344 14 O py 314 -0.209878 12 N s 338 -0.207806 13 O pz 341 -0.207099 13 O py 370 0.199666 14 O py 342 -0.194971 13 O pz 367 0.167959 14 O pz 333 -0.161188 13 O py Vector 55 Occ=2.000000D+00 E=-2.006354D-01 MO Center= -9.6D-01, 2.4D+00, 2.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.309398 16 N s 452 -0.211098 17 O px 456 -0.201739 17 O px 482 0.198262 18 O py 454 0.189813 17 O pz 486 0.184916 18 O py 458 0.177155 17 O pz 200 -0.171524 8 C py 483 -0.156931 18 O pz 448 -0.146309 17 O px Vector 56 Occ=2.000000D+00 E=-1.987264D-01 MO Center= -9.8D-01, 2.2D+00, 1.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.240618 17 O pz 458 0.228667 17 O pz 483 -0.212956 18 O pz 487 -0.198075 18 O pz 450 0.165721 17 O pz 453 -0.164699 17 O py 457 -0.150010 17 O py 479 -0.146665 18 O pz 481 0.120589 18 O px 449 -0.114977 17 O py Vector 57 Occ=2.000000D+00 E=-1.955112D-01 MO Center= -1.1D+00, -2.6D+00, -4.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 -0.261086 3 O py 43 0.251972 2 N s 70 -0.246451 3 O py 8 -0.212619 1 O py 12 -0.186672 1 O py 62 -0.183678 3 O py 7 -0.161028 1 O px 11 -0.159262 1 O px 4 -0.150972 1 O py 103 0.126774 4 C py Vector 58 Occ=2.000000D+00 E=-1.927551D-01 MO Center= 8.1D-01, -1.4D+00, 2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.213557 3 O pz 71 0.197300 3 O pz 365 -0.195816 14 O px 369 -0.189793 14 O px 338 0.170988 13 O pz 9 -0.160184 1 O pz 342 0.152178 13 O pz 43 -0.147797 2 N s 63 0.147254 3 O pz 13 -0.146160 1 O pz Vector 59 Occ=2.000000D+00 E=-1.883328D-01 MO Center= 7.9D-02, -1.7D+00, 1.5D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.240746 1 O pz 13 0.222521 1 O pz 67 -0.195330 3 O pz 71 -0.179572 3 O pz 5 0.165838 1 O pz 365 -0.154409 14 O px 369 -0.150010 14 O px 63 -0.134431 3 O pz 338 0.133358 13 O pz 342 0.118692 13 O pz Vector 60 Occ=2.000000D+00 E=-1.786965D-01 MO Center= -1.4D+00, 2.0D+00, 5.5D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.311412 18 O py 486 0.295433 18 O py 452 0.236930 17 O px 456 0.217817 17 O px 478 0.216662 18 O py 488 -0.181366 18 O s 448 0.164660 17 O px 431 -0.163371 16 N px 132 -0.141155 5 C py 430 0.112452 16 N s Vector 61 Occ=2.000000D+00 E=-1.699901D-01 MO Center= -1.2D+00, -2.8D+00, -5.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.299453 3 O py 70 0.287116 3 O py 7 -0.264977 1 O px 11 -0.241326 1 O px 62 0.208062 3 O py 72 0.189361 3 O s 3 -0.185885 1 O px 44 0.179152 2 N px 14 -0.140367 1 O s 12 -0.123261 1 O py Vector 62 Occ=2.000000D+00 E=-1.577249D-01 MO Center= -2.6D-01, 6.9D-01, 9.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.196732 8 C pz 396 -0.188594 15 O pz 400 -0.183653 15 O pz 197 0.174447 8 C pz 201 0.155737 8 C pz 189 0.129838 8 C pz 222 0.128839 9 C pz 392 -0.129223 15 O pz 96 -0.125132 4 C pz 132 -0.119801 5 C py Vector 63 Occ=2.000000D+00 E=-9.432160D-02 MO Center= -1.2D-01, -1.6D-01, -7.5D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 -0.200965 10 C pz 100 0.196868 4 C pz 255 -0.190381 10 C pz 96 0.184372 4 C pz 193 0.151761 8 C pz 197 0.152440 8 C pz 247 -0.131247 10 C pz 92 0.120932 4 C pz 13 -0.110914 1 O pz 487 -0.110847 18 O pz Vector 64 Occ=0.000000D+00 E= 1.107772D-02 MO Center= -6.0D-01, -2.8D-01, -7.4D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 0.246730 12 N s 288 -0.215941 11 C pz 42 0.205207 2 N pz 507 0.203886 19 H s 429 -0.198566 16 N pz 226 0.195736 9 C pz 284 -0.193930 11 C pz 38 0.182068 2 N pz 425 -0.175249 16 N pz 222 0.164358 9 C pz Vector 65 Occ=0.000000D+00 E= 1.918333D-02 MO Center= 2.1D+00, -1.1D-01, 8.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 0.281907 22 H s 312 0.276895 12 N py 287 0.259730 11 C py 199 0.251195 8 C px 131 -0.244738 5 C px 308 0.244915 12 N py 313 0.238993 12 N pz 317 0.226095 12 N pz 341 -0.200377 13 O py 370 -0.198222 14 O py Vector 66 Occ=0.000000D+00 E= 6.159358D-02 MO Center= -3.0D-01, -2.5D-02, -2.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.752069 7 C s 527 -0.540231 21 H s 507 -0.496514 19 H s 130 -0.431476 5 C s 149 0.359461 6 H s 259 -0.343372 10 C pz 131 0.325174 5 C px 165 0.281214 7 C s 433 -0.279392 16 N pz 429 -0.249444 16 N pz Vector 67 Occ=0.000000D+00 E= 9.084541D-02 MO Center= -5.3D-01, 5.9D-02, -2.6D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.972262 7 C s 133 4.285841 5 C pz 130 -3.475174 5 C s 517 -2.519049 20 H s 102 2.015085 4 C px 199 2.010317 8 C px 430 1.930771 16 N s 172 1.897576 7 C pz 43 1.843401 2 N s 314 1.632480 12 N s Vector 68 Occ=0.000000D+00 E= 1.076917D-01 MO Center= 1.8D-01, -3.9D-02, -4.9D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.305145 7 C s 130 -3.521579 5 C s 537 3.368202 22 H s 133 2.630376 5 C pz 257 2.232985 10 C px 287 2.230418 11 C py 286 -1.886347 11 C px 527 -1.878461 21 H s 200 1.724402 8 C py 149 1.689900 6 H s Vector 69 Occ=0.000000D+00 E= 1.110523D-01 MO Center= 8.6D-01, 3.5D-01, 2.5D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.379152 22 H s 287 4.569910 11 C py 229 3.559608 9 C py 547 -2.770003 23 H s 286 -2.380899 11 C px 430 2.255533 16 N s 131 -2.182671 5 C px 103 -1.960650 4 C py 200 -1.880271 8 C py 258 -1.820389 10 C py Vector 70 Occ=0.000000D+00 E= 1.158843D-01 MO Center= -2.1D+00, -1.1D-01, -1.1D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.233322 6 H s 169 4.951659 7 C s 131 3.676012 5 C px 130 -3.417374 5 C s 517 -2.866929 20 H s 198 -1.641151 8 C s 256 -1.566259 10 C s 285 -1.461518 11 C s 101 -1.452563 4 C s 430 1.406165 16 N s Vector 71 Occ=0.000000D+00 E= 1.304968D-01 MO Center= -4.6D-01, -4.4D-01, -3.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.850265 2 N s 430 1.805140 16 N s 527 1.762206 21 H s 104 1.443918 4 C pz 199 1.397086 8 C px 517 -1.188199 20 H s 103 1.157241 4 C py 130 -0.986414 5 C s 170 0.830624 7 C px 286 0.783245 11 C px Vector 72 Occ=0.000000D+00 E= 1.327233D-01 MO Center= -1.8D-01, -6.6D-02, -9.2D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 4.813284 5 C px 517 4.367439 20 H s 527 -4.085714 21 H s 537 -3.795660 22 H s 43 -3.581785 2 N s 149 3.388160 6 H s 286 2.690872 11 C px 430 -2.673879 16 N s 103 -2.627143 4 C py 170 -2.569882 7 C px Vector 73 Occ=0.000000D+00 E= 1.348384D-01 MO Center= -1.5D+00, 2.4D-01, -2.4D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 5.263615 19 H s 527 -3.096311 21 H s 171 1.978030 7 C py 547 1.957662 23 H s 200 -1.816479 8 C py 517 -1.636196 20 H s 149 -1.553248 6 H s 131 -1.428368 5 C px 169 -1.155938 7 C s 430 1.020738 16 N s Vector 74 Occ=0.000000D+00 E= 1.508119D-01 MO Center= 1.2D+00, -2.2D-01, 3.0D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 12.266951 10 C px 314 -7.515140 12 N s 102 6.504776 4 C px 199 6.461025 8 C px 43 5.258577 2 N s 103 4.679429 4 C py 430 4.671181 16 N s 259 4.088781 10 C pz 169 3.899351 7 C s 228 -3.870134 9 C px Vector 75 Occ=0.000000D+00 E= 1.575912D-01 MO Center= -8.3D-01, 4.4D-01, 4.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.698902 16 N s 43 5.132202 2 N s 130 -4.346235 5 C s 149 3.634665 6 H s 517 3.363106 20 H s 256 -2.671286 10 C s 101 -2.569573 4 C s 198 -2.481377 8 C s 199 2.420657 8 C px 314 2.430402 12 N s Vector 76 Occ=0.000000D+00 E= 1.633643D-01 MO Center= -5.2D-01, -1.0D-01, -2.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.408546 7 C s 133 11.711231 5 C pz 130 -10.307234 5 C s 172 8.012136 7 C pz 199 8.050225 8 C px 430 7.658346 16 N s 102 7.440896 4 C px 43 6.148384 2 N s 131 -5.575577 5 C px 198 -4.726096 8 C s Vector 77 Occ=0.000000D+00 E= 1.705420D-01 MO Center= -1.5D-02, 2.9D-02, -7.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 6.920122 7 C s 132 -4.907504 5 C py 171 3.132308 7 C py 130 -3.047857 5 C s 527 -2.509499 21 H s 314 2.173879 12 N s 133 2.087364 5 C pz 43 1.995760 2 N s 200 1.974939 8 C py 432 -1.932639 16 N py Vector 78 Occ=0.000000D+00 E= 1.738365D-01 MO Center= -8.9D-01, 1.1D-01, -1.0D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.115763 8 C py 430 -6.340609 16 N s 103 6.267118 4 C py 43 5.425695 2 N s 527 -4.081373 21 H s 507 4.010064 19 H s 132 -3.624320 5 C py 199 -3.046427 8 C px 171 2.775538 7 C py 537 2.489297 22 H s Vector 79 Occ=0.000000D+00 E= 1.840034D-01 MO Center= -1.5D-01, -2.5D-01, -7.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.819979 7 C s 133 5.735408 5 C pz 130 -5.341547 5 C s 102 3.795288 4 C px 132 3.029358 5 C py 199 3.023263 8 C px 507 -2.891210 19 H s 171 -2.871979 7 C py 430 2.606815 16 N s 198 -2.561577 8 C s Vector 80 Occ=0.000000D+00 E= 1.855960D-01 MO Center= 6.8D-01, 1.8D-01, -9.4D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 229 3.715217 9 C py 537 3.661645 22 H s 430 3.084440 16 N s 43 2.854704 2 N s 256 -2.690125 10 C s 343 2.493622 13 O s 130 -2.458619 5 C s 401 -2.395457 15 O s 200 -2.251534 8 C py 257 -2.172087 10 C px Vector 81 Occ=0.000000D+00 E= 1.966108D-01 MO Center= 1.1D+00, -1.0D-01, 3.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.981739 7 C s 133 4.931524 5 C pz 287 -4.744148 11 C py 43 4.518728 2 N s 102 4.231112 4 C px 199 4.046417 8 C px 537 -3.509468 22 H s 343 3.427410 13 O s 103 3.392258 4 C py 430 3.272110 16 N s Vector 82 Occ=0.000000D+00 E= 2.016289D-01 MO Center= 1.4D-01, 3.3D-01, 2.4D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.577592 12 N s 43 5.622198 2 N s 132 4.358172 5 C py 257 -4.259490 10 C px 228 3.815443 9 C px 229 3.807906 9 C py 230 3.700151 9 C pz 201 -3.176634 8 C pz 547 -2.791054 23 H s 169 -2.540153 7 C s Vector 83 Occ=0.000000D+00 E= 2.056534D-01 MO Center= 2.9D-01, -4.7D-01, 2.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.331297 7 C s 257 -6.296692 10 C px 286 5.420117 11 C px 537 -4.849665 22 H s 314 4.662015 12 N s 287 -4.436322 11 C py 43 3.893591 2 N s 259 -3.714073 10 C pz 230 3.022455 9 C pz 132 -2.588881 5 C py Vector 84 Occ=0.000000D+00 E= 2.098787D-01 MO Center= -2.4D-01, -4.4D-01, -3.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.278294 7 C s 314 10.215638 12 N s 257 -9.438810 10 C px 228 4.772837 9 C px 133 4.381642 5 C pz 130 -3.882603 5 C s 517 -3.549402 20 H s 286 3.400811 11 C px 372 -3.215289 14 O s 170 2.421882 7 C px Vector 85 Occ=0.000000D+00 E= 2.151410D-01 MO Center= 6.6D-01, -6.5D-01, -2.9D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.034857 7 C s 199 5.521296 8 C px 287 4.972519 11 C py 537 4.274626 22 H s 130 -4.124732 5 C s 228 -3.869037 9 C px 133 3.535787 5 C pz 257 3.084763 10 C px 372 -2.960107 14 O s 286 -2.865858 11 C px Vector 86 Occ=0.000000D+00 E= 2.178419D-01 MO Center= -5.9D-01, -8.2D-01, -8.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.327017 7 C s 286 -6.196112 11 C px 537 4.860406 22 H s 287 4.772984 11 C py 131 -4.682568 5 C px 133 4.384523 5 C pz 149 -3.602339 6 H s 102 3.529227 4 C px 527 -3.204834 21 H s 103 -3.065048 4 C py Vector 87 Occ=0.000000D+00 E= 2.263210D-01 MO Center= -1.1D-01, 9.8D-02, -2.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 4.575562 16 N s 537 -3.878539 22 H s 286 3.740577 11 C px 257 -3.594849 10 C px 372 -3.527617 14 O s 172 -3.426258 7 C pz 507 -3.418365 19 H s 43 3.339387 2 N s 169 -3.159213 7 C s 259 -3.081965 10 C pz Vector 88 Occ=0.000000D+00 E= 2.279485D-01 MO Center= -1.6D+00, 2.2D-01, -6.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 25.029370 7 C s 130 -11.051891 5 C s 131 9.360266 5 C px 149 7.763719 6 H s 133 5.383575 5 C pz 172 5.210633 7 C pz 198 -4.734403 8 C s 101 -4.540308 4 C s 102 4.495882 4 C px 201 4.438249 8 C pz Vector 89 Occ=0.000000D+00 E= 2.382029D-01 MO Center= 3.1D-01, -7.4D-02, 3.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 229 -7.168828 9 C py 259 6.975504 10 C pz 43 6.532409 2 N s 103 6.305219 4 C py 102 5.814558 4 C px 287 -5.439699 11 C py 314 -5.121512 12 N s 200 4.767890 8 C py 257 4.566002 10 C px 372 4.362648 14 O s Vector 90 Occ=0.000000D+00 E= 2.401938D-01 MO Center= 4.6D-01, -2.7D-01, 2.0D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 6.656286 7 C s 201 -6.554108 8 C pz 230 5.481744 9 C pz 343 -4.796449 13 O s 200 4.478406 8 C py 372 3.901725 14 O s 257 -3.512150 10 C px 488 -3.500762 18 O s 130 -3.480024 5 C s 133 3.011359 5 C pz Vector 91 Occ=0.000000D+00 E= 2.471193D-01 MO Center= -1.6D-01, 3.2D-01, -1.2D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.724499 2 N s 131 -7.929860 5 C px 517 -6.472454 20 H s 430 6.384290 16 N s 170 6.173534 7 C px 507 5.498295 19 H s 103 5.373137 4 C py 102 5.118721 4 C px 200 -4.341417 8 C py 287 -3.584083 11 C py Vector 92 Occ=0.000000D+00 E= 2.481410D-01 MO Center= -2.3D-01, 2.0D-01, -8.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 8.136895 12 N s 517 6.256517 20 H s 169 5.359144 7 C s 131 5.194131 5 C px 170 -5.158286 7 C px 430 -5.119590 16 N s 200 5.028056 8 C py 287 -5.031923 11 C py 229 -4.821647 9 C py 507 -4.507434 19 H s Vector 93 Occ=0.000000D+00 E= 2.516451D-01 MO Center= -7.2D-01, -3.2D-01, -5.2D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.547013 7 C s 133 8.619867 5 C pz 130 -7.217131 5 C s 430 -6.578885 16 N s 200 6.348599 8 C py 259 -5.946809 10 C pz 14 -5.611282 1 O s 527 5.449135 21 H s 43 5.180089 2 N s 372 -5.141068 14 O s Vector 94 Occ=0.000000D+00 E= 2.533267D-01 MO Center= -6.0D-02, 7.6D-01, -4.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 8.796452 8 C px 169 7.903548 7 C s 527 5.658609 21 H s 430 5.536806 16 N s 257 4.875096 10 C px 131 -4.708279 5 C px 102 4.535906 4 C px 130 -4.459133 5 C s 170 4.477242 7 C px 229 4.467877 9 C py Vector 95 Occ=0.000000D+00 E= 2.580332D-01 MO Center= 3.6D-01, -2.0D-01, -4.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.759632 10 C px 314 -9.428562 12 N s 133 9.145629 5 C pz 169 6.279592 7 C s 104 -5.782953 4 C pz 230 5.408081 9 C pz 288 5.179543 11 C pz 286 -4.526597 11 C px 201 -4.433381 8 C pz 102 4.242476 4 C px Vector 96 Occ=0.000000D+00 E= 2.599326D-01 MO Center= -2.5D-01, 8.8D-01, -5.6D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 12.104512 12 N s 430 9.666102 16 N s 257 -7.921625 10 C px 43 -7.821905 2 N s 459 -6.862249 17 O s 228 6.093941 9 C px 103 -5.788299 4 C py 169 5.708791 7 C s 200 -5.607626 8 C py 507 5.093588 19 H s Vector 97 Occ=0.000000D+00 E= 2.617360D-01 MO Center= 2.3D-01, -2.4D-01, -2.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 7.043881 8 C px 228 -6.983702 9 C px 431 -5.443665 16 N px 200 -5.059047 8 C py 459 5.051295 17 O s 488 -4.743318 18 O s 257 4.669855 10 C px 537 -4.555459 22 H s 103 -4.409458 4 C py 258 -3.394116 10 C py Vector 98 Occ=0.000000D+00 E= 2.699266D-01 MO Center= -4.3D-01, -3.8D-01, -3.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.974071 7 C s 133 12.557158 5 C pz 130 -11.105451 5 C s 228 9.145779 9 C px 172 8.918304 7 C pz 257 -8.267215 10 C px 286 8.128919 11 C px 198 -5.640649 8 C s 131 5.594458 5 C px 287 5.158034 11 C py Vector 99 Occ=0.000000D+00 E= 2.832155D-01 MO Center= -7.1D-01, 4.4D-02, -1.2D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.846851 16 N s 169 12.486277 7 C s 200 -11.538453 8 C py 103 -11.282734 4 C py 199 10.819349 8 C px 43 -10.279013 2 N s 14 5.952761 1 O s 130 -5.786259 5 C s 488 -5.404269 18 O s 133 5.323066 5 C pz Vector 100 Occ=0.000000D+00 E= 2.849349D-01 MO Center= -6.1D-01, 1.2D-01, -1.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 14.462943 16 N s 43 9.757275 2 N s 200 -7.299903 8 C py 459 -6.529189 17 O s 131 5.543077 5 C px 256 -5.388968 10 C s 133 4.993782 5 C pz 149 4.950694 6 H s 130 -4.048605 5 C s 517 3.937039 20 H s Vector 101 Occ=0.000000D+00 E= 2.891904D-01 MO Center= -1.7D-01, -3.2D-01, 9.4D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 17.341302 10 C px 43 16.117240 2 N s 102 12.854313 4 C px 314 -10.949764 12 N s 72 -9.679917 3 O s 286 -9.344067 11 C px 44 -8.894455 2 N px 103 8.933261 4 C py 104 8.448902 4 C pz 228 -7.181061 9 C px Vector 102 Occ=0.000000D+00 E= 2.901391D-01 MO Center= -1.3D-01, 2.1D-01, -3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.010457 7 C s 257 14.813943 10 C px 430 14.869563 16 N s 199 12.777440 8 C px 133 12.095278 5 C pz 314 -11.530824 12 N s 102 10.847270 4 C px 43 10.660893 2 N s 130 -9.485494 5 C s 172 7.901098 7 C pz Vector 103 Occ=0.000000D+00 E= 2.947917D-01 MO Center= -5.5D-01, -1.2D-01, -4.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 29.828482 7 C s 130 -16.473051 5 C s 133 15.974440 5 C pz 43 15.070985 2 N s 102 11.036408 4 C px 199 9.689671 8 C px 314 9.323705 12 N s 430 8.541091 16 N s 101 -7.783731 4 C s 132 -7.761786 5 C py Vector 104 Occ=0.000000D+00 E= 2.965165D-01 MO Center= -3.8D-01, -6.1D-01, -7.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.853952 2 N s 103 11.451534 4 C py 14 -8.523117 1 O s 169 8.379848 7 C s 132 -7.292691 5 C py 286 5.941527 11 C px 44 5.147119 2 N px 45 -5.109764 2 N py 172 3.778959 7 C pz 287 -3.578833 11 C py Vector 105 Occ=0.000000D+00 E= 2.986397D-01 MO Center= -1.6D-01, 1.0D-02, -6.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 14.378853 5 C pz 169 12.741533 7 C s 314 10.043289 12 N s 104 -7.899239 4 C pz 259 -7.665167 10 C pz 257 -7.143207 10 C px 201 -7.089055 8 C pz 230 6.051519 9 C pz 288 5.411290 11 C pz 130 -5.356148 5 C s Vector 106 Occ=0.000000D+00 E= 3.025773D-01 MO Center= -5.8D-01, -9.8D-01, -3.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.723119 16 N s 44 6.487661 2 N px 169 -6.414954 7 C s 132 -6.361625 5 C py 488 -6.124825 18 O s 431 -5.080429 16 N px 72 4.893738 3 O s 229 4.912545 9 C py 14 -4.473147 1 O s 287 3.899715 11 C py Vector 107 Occ=0.000000D+00 E= 3.101216D-01 MO Center= 6.6D-01, -3.2D-01, 7.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -18.088728 12 N s 257 16.473367 10 C px 430 12.391850 16 N s 199 10.811244 8 C px 43 8.467841 2 N s 200 -8.153416 8 C py 169 8.046233 7 C s 133 6.836373 5 C pz 229 6.695855 9 C py 103 6.317045 4 C py Vector 108 Occ=0.000000D+00 E= 3.159288D-01 MO Center= 6.5D-01, -2.6D-01, 8.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.079830 2 N s 257 7.469677 10 C px 286 -6.089654 11 C px 314 -5.033525 12 N s 430 -4.786957 16 N s 102 4.327887 4 C px 103 4.072850 4 C py 488 3.886821 18 O s 72 -3.700028 3 O s 537 3.592414 22 H s Vector 109 Occ=0.000000D+00 E= 3.260835D-01 MO Center= -1.5D-01, 8.6D-01, 8.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.632051 16 N s 200 -10.782630 8 C py 459 -9.555271 17 O s 43 7.247085 2 N s 132 7.218353 5 C py 102 5.972167 4 C px 131 -5.837259 5 C px 431 5.624465 16 N px 229 5.373443 9 C py 199 4.872982 8 C px Vector 110 Occ=0.000000D+00 E= 3.309978D-01 MO Center= -4.8D-01, -2.5D-01, -1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.939960 2 N s 103 10.594824 4 C py 430 -8.380266 16 N s 200 8.183750 8 C py 314 6.111466 12 N s 102 4.928548 4 C px 72 -4.885003 3 O s 257 -4.264423 10 C px 14 -4.136507 1 O s 258 3.979315 10 C py Vector 111 Occ=0.000000D+00 E= 3.344939D-01 MO Center= -2.4D-01, 3.1D-01, -1.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.954548 7 C s 430 14.537001 16 N s 130 -11.896029 5 C s 133 11.932053 5 C pz 43 11.509353 2 N s 199 10.460112 8 C px 102 8.600654 4 C px 200 -6.786977 8 C py 172 6.351624 7 C pz 256 -6.332648 10 C s Vector 112 Occ=0.000000D+00 E= 3.428879D-01 MO Center= -3.6D-01, -5.1D-02, -3.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.615670 7 C s 430 10.382716 16 N s 133 9.070965 5 C pz 132 -8.361281 5 C py 199 8.018872 8 C px 130 -6.714280 5 C s 314 -4.972654 12 N s 172 4.852001 7 C pz 431 -4.186629 16 N px 104 -3.735127 4 C pz Vector 113 Occ=0.000000D+00 E= 3.474303D-01 MO Center= -5.3D-01, 5.8D-01, -2.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 12.657875 16 N s 169 5.653883 7 C s 257 3.663462 10 C px 133 3.546589 5 C pz 194 -3.424017 8 C s 132 -3.358895 5 C py 314 -3.116783 12 N s 43 -2.700320 2 N s 200 -2.693513 8 C py 199 2.675490 8 C px Vector 114 Occ=0.000000D+00 E= 3.544213D-01 MO Center= 4.7D-01, -3.6D-01, 3.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.002974 2 N s 316 5.686713 12 N py 430 -4.459011 16 N s 103 4.335232 4 C py 372 4.193399 14 O s 286 3.826627 11 C px 314 -3.694691 12 N s 104 3.658074 4 C pz 14 -3.120453 1 O s 343 -2.909256 13 O s Vector 115 Occ=0.000000D+00 E= 3.580126D-01 MO Center= 4.8D-02, -3.7D-01, 7.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.681670 7 C s 43 8.988650 2 N s 133 7.688634 5 C pz 102 5.985610 4 C px 314 -5.778726 12 N s 130 -4.988846 5 C s 228 4.683321 9 C px 431 4.341944 16 N px 131 3.846263 5 C px 132 3.724965 5 C py Vector 116 Occ=0.000000D+00 E= 3.624908D-01 MO Center= -8.5D-02, 5.0D-02, 2.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 8.524940 4 C px 169 8.262979 7 C s 286 -7.409058 11 C px 44 -6.039138 2 N px 316 -5.239995 12 N py 133 4.636292 5 C pz 72 -4.286697 3 O s 287 -4.278274 11 C py 257 4.173069 10 C px 104 4.048293 4 C pz Vector 117 Occ=0.000000D+00 E= 3.649552D-01 MO Center= -4.5D-03, -7.3D-02, 2.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.685687 10 C px 228 -9.974027 9 C px 199 9.587207 8 C px 200 -7.757294 8 C py 430 6.500839 16 N s 201 6.181802 8 C pz 287 -6.014625 11 C py 286 -5.089096 11 C px 259 4.972398 10 C pz 431 -4.882022 16 N px Vector 118 Occ=0.000000D+00 E= 3.694470D-01 MO Center= 2.4D-01, -2.9D-01, 7.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 14.666619 16 N s 132 -12.227491 5 C py 169 9.061236 7 C s 488 -8.706129 18 O s 199 8.374823 8 C px 287 7.450389 11 C py 431 -7.280092 16 N px 44 6.812277 2 N px 201 6.744501 8 C pz 432 -5.905760 16 N py Vector 119 Occ=0.000000D+00 E= 3.744048D-01 MO Center= -7.4D-01, 9.3D-02, -3.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -10.453457 7 C s 43 9.843865 2 N s 103 9.116996 4 C py 133 -7.096069 5 C pz 287 -6.796459 11 C py 104 6.739590 4 C pz 258 5.973218 10 C py 229 -5.892477 9 C py 149 4.194636 6 H s 259 3.623615 10 C pz Vector 120 Occ=0.000000D+00 E= 3.834533D-01 MO Center= 1.2D-03, -2.7D-01, 3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.393495 10 C px 169 8.152023 7 C s 430 -8.152791 16 N s 314 -7.973337 12 N s 43 7.087713 2 N s 102 7.066607 4 C px 287 -5.984361 11 C py 229 -5.767318 9 C py 258 5.776507 10 C py 201 5.305508 8 C pz Vector 121 Occ=0.000000D+00 E= 3.852932D-01 MO Center= 2.0D-01, 1.4D-02, -3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.728860 7 C s 286 -8.844655 11 C px 257 8.185617 10 C px 102 5.653622 4 C px 130 -5.460320 5 C s 104 5.334968 4 C pz 537 4.551426 22 H s 288 -4.513117 11 C pz 223 4.417964 9 C s 259 4.169582 10 C pz Vector 122 Occ=0.000000D+00 E= 3.900299D-01 MO Center= 3.9D-01, -6.2D-01, 5.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 11.531361 12 N s 44 -8.088326 2 N px 102 7.567728 4 C px 229 7.561852 9 C py 43 7.165349 2 N s 286 -7.090780 11 C px 200 -6.935891 8 C py 130 -6.810117 5 C s 132 6.475636 5 C py 430 5.973289 16 N s Vector 123 Occ=0.000000D+00 E= 3.917613D-01 MO Center= -5.5D-02, 2.3D-01, 1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.382922 2 N s 169 10.391336 7 C s 131 -10.094243 5 C px 102 8.920209 4 C px 132 6.357812 5 C py 130 -6.099438 5 C s 44 -5.971178 2 N px 72 -5.474531 3 O s 133 4.749988 5 C pz 317 4.696470 12 N pz Vector 124 Occ=0.000000D+00 E= 4.008057D-01 MO Center= 4.0D-02, -8.1D-01, -2.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.149414 7 C s 133 9.693296 5 C pz 257 -9.130817 10 C px 132 -7.541079 5 C py 314 7.453223 12 N s 130 -6.822351 5 C s 286 5.887076 11 C px 200 5.575384 8 C py 229 -4.996615 9 C py 201 -4.794498 8 C pz Vector 125 Occ=0.000000D+00 E= 4.046126D-01 MO Center= -2.9D-01, 2.8D-01, 3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 -6.113029 9 C pz 44 6.042336 2 N px 131 5.666488 5 C px 259 5.518848 10 C pz 430 -5.355350 16 N s 314 5.029260 12 N s 229 4.714004 9 C py 72 4.445154 3 O s 102 -4.372353 4 C px 201 3.150512 8 C pz Vector 126 Occ=0.000000D+00 E= 4.091946D-01 MO Center= -2.9D-01, 8.0D-01, 2.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.597640 7 C s 43 9.337364 2 N s 286 7.046566 11 C px 431 -6.699764 16 N px 314 6.514023 12 N s 199 6.080504 8 C px 316 5.904594 12 N py 132 5.874360 5 C py 257 -5.720876 10 C px 200 -5.642945 8 C py Vector 127 Occ=0.000000D+00 E= 4.127039D-01 MO Center= 6.7D-01, 7.2D-01, 4.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 5.555189 5 C pz 201 -5.256066 8 C pz 401 5.154285 15 O s 104 -4.993459 4 C pz 459 4.460036 17 O s 314 -4.333169 12 N s 430 -4.326375 16 N s 546 -4.013253 23 H s 229 -3.647934 9 C py 230 3.612506 9 C pz Vector 128 Occ=0.000000D+00 E= 4.161548D-01 MO Center= -6.9D-01, 3.4D-01, -3.0D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.008930 7 C s 286 7.423762 11 C px 131 6.138588 5 C px 314 -5.591649 12 N s 102 -4.696656 4 C px 130 -4.665808 5 C s 133 4.078097 5 C pz 488 4.085122 18 O s 546 3.676510 23 H s 257 -3.515386 10 C px Vector 129 Occ=0.000000D+00 E= 4.191317D-01 MO Center= 6.1D-01, -5.0D-01, -2.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.235935 7 C s 46 4.949351 2 N pz 103 4.636750 4 C py 14 -4.002604 1 O s 72 4.003951 3 O s 287 -3.757011 11 C py 130 -3.723528 5 C s 172 3.698676 7 C pz 256 -3.667226 10 C s 316 3.634061 12 N py Vector 130 Occ=0.000000D+00 E= 4.243700D-01 MO Center= 3.9D-01, 4.3D-01, 1.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 9.187098 5 C py 286 8.648458 11 C px 102 -7.691985 4 C px 103 -7.530437 4 C py 257 -7.327519 10 C px 259 -6.773907 10 C pz 317 5.978689 12 N pz 200 -5.479507 8 C py 432 4.682448 16 N py 287 4.294488 11 C py Vector 131 Occ=0.000000D+00 E= 4.286722D-01 MO Center= 1.2D-01, 5.2D-01, 1.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.789147 7 C s 201 10.641392 8 C pz 130 -10.484747 5 C s 430 8.835841 16 N s 257 -8.126452 10 C px 228 7.956421 9 C px 230 -6.271411 9 C pz 287 5.472162 11 C py 198 -5.353383 8 C s 315 5.344130 12 N px Vector 132 Occ=0.000000D+00 E= 4.309579D-01 MO Center= -1.9D-01, 8.7D-01, -4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.204186 7 C s 433 5.930262 16 N pz 258 5.506753 10 C py 228 4.463928 9 C px 229 -4.144890 9 C py 316 -4.096553 12 N py 517 -3.820730 20 H s 130 -3.561366 5 C s 516 -3.499429 20 H s 43 3.436918 2 N s Vector 133 Occ=0.000000D+00 E= 4.326420D-01 MO Center= -3.1D-01, 8.7D-01, 1.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 25.059985 7 C s 130 -13.551969 5 C s 133 9.628661 5 C pz 430 9.640933 16 N s 230 7.136129 9 C pz 199 6.830461 8 C px 259 -6.846483 10 C pz 131 6.741578 5 C px 198 -6.599913 8 C s 132 -6.244379 5 C py Vector 134 Occ=0.000000D+00 E= 4.361424D-01 MO Center= 3.7D-01, 2.8D-02, -8.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 16.313498 8 C px 102 14.300616 4 C px 257 12.645779 10 C px 228 -12.480188 9 C px 286 -11.688121 11 C px 131 -10.892553 5 C px 133 8.728650 5 C pz 431 -7.908160 16 N px 130 -7.521951 5 C s 314 -7.415692 12 N s Vector 135 Occ=0.000000D+00 E= 4.413136D-01 MO Center= 6.6D-01, -2.3D-01, 2.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 20.115378 10 C px 228 -11.816232 9 C px 199 9.172389 8 C px 200 -8.932594 8 C py 230 -7.987827 9 C pz 259 7.566570 10 C pz 315 -7.544486 12 N px 201 7.049674 8 C pz 314 -6.572493 12 N s 132 6.330629 5 C py Vector 136 Occ=0.000000D+00 E= 4.426107D-01 MO Center= 5.2D-01, -1.4D-01, 1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.919074 10 C px 286 -12.807195 11 C px 102 9.894955 4 C px 315 -8.724792 12 N px 44 -7.318589 2 N px 103 6.842534 4 C py 229 6.257028 9 C py 401 -4.038516 15 O s 228 -3.919932 9 C px 259 3.873298 10 C pz Vector 137 Occ=0.000000D+00 E= 4.497217D-01 MO Center= -1.3D-01, 5.9D-01, 4.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 10.221161 8 C px 200 -8.185189 8 C py 228 -8.053743 9 C px 131 -7.004755 5 C px 169 -6.601575 7 C s 401 -6.580341 15 O s 201 6.527947 8 C pz 104 -5.941309 4 C pz 430 5.074206 16 N s 316 -5.024077 12 N py Vector 138 Occ=0.000000D+00 E= 4.520343D-01 MO Center= -5.0D-02, -1.6D-01, -2.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.362335 7 C s 133 10.272926 5 C pz 200 -6.571803 8 C py 432 6.523772 16 N py 132 6.426122 5 C py 130 -6.287420 5 C s 258 -6.285685 10 C py 286 5.384477 11 C px 257 -5.354016 10 C px 256 -5.304644 10 C s Vector 139 Occ=0.000000D+00 E= 4.582557D-01 MO Center= 7.3D-01, -2.6D-01, 2.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.772068 10 C px 287 -10.516472 11 C py 169 -10.260943 7 C s 259 8.934489 10 C pz 200 -8.649782 8 C py 130 8.020462 5 C s 228 -7.885033 9 C px 133 -7.042838 5 C pz 103 6.977055 4 C py 43 -6.680206 2 N s Vector 140 Occ=0.000000D+00 E= 4.624574D-01 MO Center= 6.6D-02, -1.2D+00, 3.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 10.822515 4 C pz 258 7.678710 10 C py 169 -7.006256 7 C s 46 -6.811920 2 N pz 287 -6.193026 11 C py 199 -5.468210 8 C px 431 5.418436 16 N px 228 5.135790 9 C px 259 -4.878814 10 C pz 316 -4.711661 12 N py Vector 141 Occ=0.000000D+00 E= 4.660537D-01 MO Center= 7.9D-01, 4.3D-02, 2.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 10.035955 5 C py 314 8.885915 12 N s 546 -7.226736 23 H s 401 6.764321 15 O s 103 -6.311012 4 C py 228 5.872781 9 C px 372 -5.672377 14 O s 200 -5.617441 8 C py 287 5.452519 11 C py 432 5.460552 16 N py Vector 142 Occ=0.000000D+00 E= 4.709347D-01 MO Center= 3.0D-01, -5.4D-01, 6.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 9.111719 4 C py 45 -8.197810 2 N py 97 8.119080 4 C s 372 -7.546182 14 O s 43 7.156060 2 N s 316 -6.528850 12 N py 343 6.286011 13 O s 258 6.215974 10 C py 104 6.139328 4 C pz 431 5.882506 16 N px Vector 143 Occ=0.000000D+00 E= 4.730720D-01 MO Center= 1.7D-01, -1.3D-02, 1.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 9.080287 5 C pz 401 -8.438299 15 O s 131 7.217960 5 C px 169 7.094690 7 C s 257 -7.044473 10 C px 130 -6.652644 5 C s 286 6.299870 11 C px 431 5.191917 16 N px 228 4.839253 9 C px 314 4.664589 12 N s Vector 144 Occ=0.000000D+00 E= 4.773048D-01 MO Center= 3.3D-02, -3.4D-01, 1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 10.493260 5 C py 44 -8.602051 2 N px 200 -7.673922 8 C py 14 6.397063 1 O s 286 -6.332177 11 C px 228 -6.231373 9 C px 287 -6.239353 11 C py 257 5.415459 10 C px 72 -5.356110 3 O s 431 -5.264864 16 N px Vector 145 Occ=0.000000D+00 E= 4.883572D-01 MO Center= -7.8D-01, 4.4D-02, -4.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.384095 16 N s 199 10.845868 8 C px 257 9.403622 10 C px 132 -8.932135 5 C py 431 -7.396890 16 N px 546 -7.227865 23 H s 401 7.066964 15 O s 488 -6.630909 18 O s 228 -6.213350 9 C px 169 5.229590 7 C s Vector 146 Occ=0.000000D+00 E= 4.967512D-01 MO Center= 4.9D-01, 2.8D-01, 1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 18.006667 12 N s 169 17.831284 7 C s 430 12.943037 16 N s 130 -11.305025 5 C s 133 10.566786 5 C pz 43 9.038048 2 N s 372 -9.056206 14 O s 343 -7.016739 13 O s 102 6.961529 4 C px 459 -6.253021 17 O s Vector 147 Occ=0.000000D+00 E= 5.016365D-01 MO Center= -2.4D-03, -6.7D-02, 4.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.794531 12 N s 200 8.772309 8 C py 229 -7.709002 9 C py 432 -6.317873 16 N py 343 -6.261350 13 O s 287 -6.141819 11 C py 459 6.083338 17 O s 372 -5.999406 14 O s 169 5.558904 7 C s 132 -5.486029 5 C py Vector 148 Occ=0.000000D+00 E= 5.120002D-01 MO Center= -2.7D-02, 4.8D-01, 1.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.497121 2 N s 200 -10.193148 8 C py 132 9.995765 5 C py 430 10.030417 16 N s 229 9.209879 9 C py 257 -9.244567 10 C px 72 -6.161940 3 O s 432 6.011053 16 N py 258 -5.569449 10 C py 401 -5.513313 15 O s Vector 149 Occ=0.000000D+00 E= 5.187460D-01 MO Center= -9.8D-01, -3.5D-01, -4.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 21.670365 2 N s 169 -17.134607 7 C s 72 -10.176399 3 O s 14 -9.051638 1 O s 133 -8.775017 5 C pz 200 7.730290 8 C py 103 6.332979 4 C py 199 -6.158385 8 C px 104 5.988443 4 C pz 488 -5.211960 18 O s Vector 150 Occ=0.000000D+00 E= 5.226326D-01 MO Center= 2.0D+00, 2.4D-02, 1.2D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 37.229484 12 N s 257 -23.118393 10 C px 259 -13.000797 10 C pz 372 -13.004102 14 O s 315 10.593034 12 N px 169 9.922043 7 C s 130 -9.677190 5 C s 200 9.203508 8 C py 343 -9.187791 13 O s 430 -7.390749 16 N s Vector 151 Occ=0.000000D+00 E= 5.353241D-01 MO Center= -7.7D-01, -9.6D-02, -2.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.416036 7 C s 430 9.287424 16 N s 103 8.332025 4 C py 431 -7.510222 16 N px 199 6.563066 8 C px 488 -6.397594 18 O s 401 5.934921 15 O s 314 5.699940 12 N s 102 5.602435 4 C px 132 -5.131678 5 C py Vector 152 Occ=0.000000D+00 E= 5.439394D-01 MO Center= -7.4D-01, -6.9D-02, -1.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 28.748271 2 N s 430 -24.761415 16 N s 169 12.600288 7 C s 14 -11.975658 1 O s 103 11.685311 4 C py 401 11.687636 15 O s 459 11.619918 17 O s 102 10.064037 4 C px 257 9.278277 10 C px 546 -8.808189 23 H s Vector 153 Occ=0.000000D+00 E= 5.581147D-01 MO Center= 8.3D-02, 2.6D-01, 3.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 21.392972 12 N s 257 -18.016172 10 C px 343 -13.681894 13 O s 169 -13.405802 7 C s 43 -11.386920 2 N s 102 -9.658944 4 C px 126 9.581070 5 C s 133 -8.648130 5 C pz 223 -8.574631 9 C s 252 -7.925173 10 C s Vector 154 Occ=0.000000D+00 E= 5.611868D-01 MO Center= 2.3D-01, -2.8D-01, -9.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.209232 7 C s 281 9.935215 11 C s 430 9.301160 16 N s 133 7.795222 5 C pz 199 6.846565 8 C px 130 -5.954342 5 C s 343 -5.238965 13 O s 372 4.897335 14 O s 257 4.543256 10 C px 488 -3.907251 18 O s Vector 155 Occ=0.000000D+00 E= 5.684899D-01 MO Center= -3.6D-01, 5.0D-02, -7.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 18.589959 2 N s 430 -14.457607 16 N s 488 14.351100 18 O s 103 10.768189 4 C py 200 8.874103 8 C py 14 -8.460875 1 O s 343 8.428537 13 O s 431 7.904817 16 N px 229 -7.363819 9 C py 258 7.048891 10 C py Vector 156 Occ=0.000000D+00 E= 5.807717D-01 MO Center= -2.5D-01, -7.6D-01, -5.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 32.857335 2 N s 72 -15.234005 3 O s 102 14.884253 4 C px 103 14.884194 4 C py 430 13.947452 16 N s 169 11.652766 7 C s 199 9.562130 8 C px 281 -8.936546 11 C s 44 -8.826228 2 N px 130 -8.655131 5 C s Vector 157 Occ=0.000000D+00 E= 5.861574D-01 MO Center= 3.7D-01, 5.7D-01, -3.5D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 33.219561 16 N s 343 14.860231 13 O s 488 -14.860582 18 O s 169 13.757444 7 C s 200 -13.291369 8 C py 199 11.882487 8 C px 372 -11.281475 14 O s 72 9.494966 3 O s 459 -8.543272 17 O s 317 8.004991 12 N pz Vector 158 Occ=0.000000D+00 E= 5.982956D-01 MO Center= -3.8D-01, -1.8D-01, -4.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -18.387211 12 N s 257 17.301249 10 C px 431 -12.764454 16 N px 488 -11.636581 18 O s 199 10.868556 8 C px 228 -10.324700 9 C px 43 -10.177810 2 N s 430 8.490194 16 N s 459 8.251951 17 O s 132 -8.014767 5 C py Vector 159 Occ=0.000000D+00 E= 6.016144D-01 MO Center= 1.5D-01, 3.1D-01, 2.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 26.937510 16 N s 459 -22.829586 17 O s 169 19.428615 7 C s 372 16.800107 14 O s 72 14.994014 3 O s 133 14.097461 5 C pz 432 11.896135 16 N py 44 11.506403 2 N px 14 -11.075378 1 O s 314 -10.607122 12 N s Vector 160 Occ=0.000000D+00 E= 6.071687D-01 MO Center= -5.9D-01, 4.6D-01, -9.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 17.832417 18 O s 430 -13.058166 16 N s 431 11.690932 16 N px 459 -9.131044 17 O s 343 8.555841 13 O s 372 -7.555659 14 O s 194 7.062941 8 C s 169 6.809368 7 C s 432 5.830340 16 N py 317 5.605488 12 N pz Vector 161 Occ=0.000000D+00 E= 6.176746D-01 MO Center= -5.4D-01, -5.0D-01, -7.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 14.035036 2 N px 72 13.545825 3 O s 132 -12.738934 5 C py 257 -11.621108 10 C px 14 -11.163995 1 O s 286 11.202870 11 C px 430 -10.067976 16 N s 102 -9.392481 4 C px 200 9.400709 8 C py 459 9.344974 17 O s Vector 162 Occ=0.000000D+00 E= 6.232928D-01 MO Center= 2.2D-02, -3.4D-01, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.494382 7 C s 430 14.356438 16 N s 43 13.747397 2 N s 14 -12.884424 1 O s 126 11.058363 5 C s 44 9.183610 2 N px 194 -8.651547 8 C s 132 -8.564942 5 C py 223 7.710762 9 C s 133 7.015206 5 C pz Vector 163 Occ=0.000000D+00 E= 6.325933D-01 MO Center= -6.1D-01, -1.3D+00, -3.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -18.254492 3 O s 14 16.649469 1 O s 44 -13.690013 2 N px 459 -10.226686 17 O s 132 8.735999 5 C py 45 7.797732 2 N py 126 -7.026987 5 C s 488 6.452180 18 O s 432 5.704708 16 N py 46 -5.499917 2 N pz Vector 164 Occ=0.000000D+00 E= 6.400833D-01 MO Center= -7.7D-01, 8.9D-01, -5.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 14.972492 17 O s 488 -14.251461 18 O s 431 -11.686673 16 N px 126 -9.205487 5 C s 432 -7.265516 16 N py 228 -7.179912 9 C px 257 5.284243 10 C px 169 5.141802 7 C s 199 4.793955 8 C px 546 -4.339958 23 H s Vector 165 Occ=0.000000D+00 E= 6.504863D-01 MO Center= -3.1D-01, -4.4D-01, -6.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 13.025805 2 N px 72 12.678172 3 O s 169 -11.910784 7 C s 14 -10.590660 1 O s 102 -7.586173 4 C px 133 -6.169648 5 C pz 131 5.700276 5 C px 46 5.618687 2 N pz 286 5.591883 11 C px 130 5.485682 5 C s Vector 166 Occ=0.000000D+00 E= 6.608579D-01 MO Center= -3.4D-01, -1.8D-01, -5.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 14.817134 17 O s 431 -12.011339 16 N px 488 -11.731366 18 O s 132 -9.615838 5 C py 314 7.565784 12 N s 432 -7.206095 16 N py 14 -6.494890 1 O s 194 6.516298 8 C s 223 -5.924485 9 C s 200 5.261310 8 C py Vector 167 Occ=0.000000D+00 E= 6.637053D-01 MO Center= -1.6D-01, 3.1D-01, -8.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.915771 7 C s 252 -11.440831 10 C s 459 8.180758 17 O s 281 7.211069 11 C s 430 -6.499802 16 N s 431 -6.388153 16 N px 200 6.350852 8 C py 223 6.199744 9 C s 133 5.912358 5 C pz 130 -5.723620 5 C s Vector 168 Occ=0.000000D+00 E= 6.702260D-01 MO Center= -1.0D+00, 2.6D-02, -5.5D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.327918 7 C s 194 11.042388 8 C s 43 10.731539 2 N s 133 8.208537 5 C pz 165 7.783047 7 C s 97 -6.990285 4 C s 130 -6.888529 5 C s 102 6.642852 4 C px 431 -6.474941 16 N px 459 5.786089 17 O s Vector 169 Occ=0.000000D+00 E= 6.721807D-01 MO Center= -8.2D-01, -1.7D-01, -8.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.193432 2 N s 165 -7.834294 7 C s 430 6.983106 16 N s 199 5.593596 8 C px 103 5.339628 4 C py 488 -5.231368 18 O s 169 -5.173923 7 C s 257 5.123131 10 C px 14 -4.967862 1 O s 431 -4.850140 16 N px Vector 170 Occ=0.000000D+00 E= 6.770202D-01 MO Center= -9.5D-01, -3.3D-01, -1.3D+00, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.837413 2 N s 97 -13.025757 4 C s 314 -10.818902 12 N s 165 -10.105101 7 C s 103 8.823317 4 C py 257 7.862942 10 C px 14 -6.831804 1 O s 169 -6.226344 7 C s 133 -5.717348 5 C pz 259 5.503058 10 C pz Vector 171 Occ=0.000000D+00 E= 6.816297D-01 MO Center= -2.1D-01, 2.8D-01, -5.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.589553 9 C s 430 -5.760036 16 N s 252 -5.547854 10 C s 286 -5.399872 11 C px 44 -4.319265 2 N px 257 4.232832 10 C px 72 -3.964822 3 O s 488 3.882390 18 O s 132 3.481357 5 C py 14 3.174943 1 O s Vector 172 Occ=0.000000D+00 E= 6.889921D-01 MO Center= -6.8D-01, -5.0D-01, -8.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.994450 7 C s 72 -10.336894 3 O s 430 10.373464 16 N s 43 9.784284 2 N s 199 9.559196 8 C px 102 9.075172 4 C px 133 9.076491 5 C pz 44 -8.819097 2 N px 130 -8.360903 5 C s 131 -6.079105 5 C px Vector 173 Occ=0.000000D+00 E= 6.984447D-01 MO Center= -3.3D-01, 6.9D-01, -8.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.373163 9 C s 314 8.050480 12 N s 132 -7.816806 5 C py 459 7.663039 17 O s 431 -7.403934 16 N px 126 -7.010224 5 C s 200 5.685131 8 C py 44 -5.499962 2 N px 546 -5.318638 23 H s 72 -5.158841 3 O s Vector 174 Occ=0.000000D+00 E= 7.177972D-01 MO Center= -2.4D-01, 8.3D-01, -3.0D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.568535 7 C s 430 8.310757 16 N s 546 8.070239 23 H s 132 -6.956169 5 C py 432 -6.023816 16 N py 401 -5.138293 15 O s 130 -4.826316 5 C s 223 4.781999 9 C s 194 -4.534479 8 C s 165 4.254017 7 C s Vector 175 Occ=0.000000D+00 E= 7.237272D-01 MO Center= -5.3D-01, -3.9D-01, -5.6D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.824516 5 C s 169 -11.886946 7 C s 97 -10.230079 4 C s 194 -7.769405 8 C s 133 -6.681380 5 C pz 148 -5.984147 6 H s 130 5.682153 5 C s 252 -4.630747 10 C s 165 -4.512105 7 C s 122 -4.160014 5 C s Vector 176 Occ=0.000000D+00 E= 7.358582D-01 MO Center= -2.5D-01, 1.3D-01, -1.0D+00, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 27.496815 7 C s 130 -10.707285 5 C s 430 9.785559 16 N s 165 8.918626 7 C s 43 8.707069 2 N s 133 8.633658 5 C pz 199 7.438293 8 C px 102 6.941519 4 C px 198 -6.965278 8 C s 172 6.574887 7 C pz Vector 177 Occ=0.000000D+00 E= 7.385193D-01 MO Center= 9.0D-02, -9.6D-02, -1.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.218580 7 C s 126 12.477164 5 C s 131 -8.185331 5 C px 430 7.004293 16 N s 252 5.998260 10 C s 287 5.913834 11 C py 199 5.804046 8 C px 102 5.408681 4 C px 133 5.262880 5 C pz 130 -5.168271 5 C s Vector 178 Occ=0.000000D+00 E= 7.489618D-01 MO Center= 3.6D-01, 6.1D-01, 5.5D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.186291 7 C s 252 -10.317385 10 C s 546 9.873627 23 H s 257 -8.688437 10 C px 228 7.983724 9 C px 401 -7.597116 15 O s 431 7.080323 16 N px 194 6.258295 8 C s 488 6.132778 18 O s 372 -5.822541 14 O s Vector 179 Occ=0.000000D+00 E= 7.618985D-01 MO Center= 5.0D-01, -1.7D-01, 1.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.457330 7 C s 43 12.559855 2 N s 133 8.641368 5 C pz 130 -7.816081 5 C s 103 6.345800 4 C py 287 -6.352655 11 C py 165 5.191494 7 C s 102 5.141201 4 C px 132 -4.690945 5 C py 199 4.681962 8 C px Vector 180 Occ=0.000000D+00 E= 7.700485D-01 MO Center= -4.1D-01, -3.7D-01, -7.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.625010 7 C s 314 9.483298 12 N s 131 9.138175 5 C px 165 9.083955 7 C s 281 7.190875 11 C s 516 -5.082353 20 H s 287 -4.876081 11 C py 130 -4.814350 5 C s 149 4.521949 6 H s 126 -4.367144 5 C s Vector 181 Occ=0.000000D+00 E= 7.720050D-01 MO Center= -5.5D-01, -4.9D-02, -4.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.605177 7 C s 314 -11.382669 12 N s 130 -10.364246 5 C s 126 -7.228385 5 C s 131 6.814298 5 C px 165 6.726781 7 C s 148 6.312715 6 H s 133 6.099216 5 C pz 223 5.842828 9 C s 546 4.936972 23 H s Vector 182 Occ=0.000000D+00 E= 7.789721D-01 MO Center= 4.3D-01, -1.3D-02, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 -11.201919 23 H s 97 10.558466 4 C s 430 10.486768 16 N s 169 9.322156 7 C s 286 6.757986 11 C px 287 -5.934892 11 C py 310 5.890408 12 N s 536 -5.915641 22 H s 401 5.661128 15 O s 537 -5.189525 22 H s Vector 183 Occ=0.000000D+00 E= 7.851106D-01 MO Center= 9.3D-02, -2.7D-01, -3.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.252025 2 N s 257 10.480833 10 C px 102 9.952424 4 C px 199 9.086299 8 C px 72 -7.862729 3 O s 169 7.436375 7 C s 281 7.260396 11 C s 126 -7.221142 5 C s 228 -7.053328 9 C px 130 -6.660291 5 C s Vector 184 Occ=0.000000D+00 E= 7.965609D-01 MO Center= 4.0D-01, -4.4D-01, -2.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.095663 7 C s 130 -10.785377 5 C s 199 10.529407 8 C px 102 9.905377 4 C px 133 9.638493 5 C pz 430 9.629196 16 N s 223 7.656174 9 C s 131 -7.464758 5 C px 43 6.590612 2 N s 97 6.268175 4 C s Vector 185 Occ=0.000000D+00 E= 8.039314D-01 MO Center= 2.8D-01, -6.5D-02, 5.8D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 14.269844 16 N s 97 11.384964 4 C s 194 -11.111337 8 C s 43 -9.425311 2 N s 169 7.111002 7 C s 488 -6.974305 18 O s 130 -6.484548 5 C s 281 -6.164514 11 C s 223 4.667103 9 C s 432 -4.647770 16 N py Vector 186 Occ=0.000000D+00 E= 8.228712D-01 MO Center= -1.0D-01, -8.1D-02, -1.2D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.458071 7 C s 43 14.613985 2 N s 130 -12.322197 5 C s 223 -9.755651 9 C s 133 8.570113 5 C pz 401 7.872677 15 O s 546 -7.690531 23 H s 198 -7.063245 8 C s 310 6.240474 12 N s 102 5.332155 4 C px Vector 187 Occ=0.000000D+00 E= 8.284243D-01 MO Center= -2.2D-01, -1.9D-01, -3.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.122297 16 N s 194 -10.013841 8 C s 169 8.931691 7 C s 165 8.057504 7 C s 199 6.626960 8 C px 223 6.032404 9 C s 314 -5.682627 12 N s 132 -5.322009 5 C py 43 -5.245767 2 N s 488 -4.884960 18 O s Vector 188 Occ=0.000000D+00 E= 8.453833D-01 MO Center= -1.0D-01, 3.5D-01, 3.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.473138 9 C s 252 -9.475772 10 C s 546 -7.210463 23 H s 43 7.034186 2 N s 195 -6.700842 8 C px 128 -6.256185 5 C py 98 5.785361 4 C px 257 5.547926 10 C px 97 -4.471997 4 C s 165 4.332619 7 C s Vector 189 Occ=0.000000D+00 E= 8.552893D-01 MO Center= -1.2D-01, -4.1D-01, 4.5D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.145026 7 C s 165 12.118874 7 C s 281 11.383328 11 C s 194 -10.570481 8 C s 252 -9.605148 10 C s 97 -8.977466 4 C s 130 -8.817918 5 C s 43 6.965739 2 N s 257 -6.622202 10 C px 430 5.809011 16 N s Vector 190 Occ=0.000000D+00 E= 8.713639D-01 MO Center= 2.4D-01, 3.7D-01, 1.3D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.647538 5 C s 194 -7.134128 8 C s 546 5.823062 23 H s 43 5.404945 2 N s 430 5.093991 16 N s 401 -4.529043 15 O s 97 -3.823731 4 C s 252 3.239344 10 C s 432 -3.067815 16 N py 103 2.463692 4 C py Vector 191 Occ=0.000000D+00 E= 8.726859D-01 MO Center= -1.2D-01, 2.5D-01, -4.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.506208 8 C s 169 9.573251 7 C s 130 -9.232418 5 C s 223 -9.048616 9 C s 165 8.276449 7 C s 314 7.726118 12 N s 126 -7.609490 5 C s 430 7.149168 16 N s 133 6.736351 5 C pz 252 -6.702913 10 C s Vector 192 Occ=0.000000D+00 E= 8.790949D-01 MO Center= -1.3D-01, -4.4D-01, -2.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.486192 2 N s 430 11.671822 16 N s 223 9.728582 9 C s 130 -8.632440 5 C s 97 -7.046124 4 C s 194 -6.427398 8 C s 199 5.965827 8 C px 102 5.926939 4 C px 488 -5.569965 18 O s 131 -5.018156 5 C px Vector 193 Occ=0.000000D+00 E= 8.845330D-01 MO Center= -3.7D-01, -5.7D-01, -1.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.742522 4 C s 126 -8.552358 5 C s 39 -7.963442 2 N s 169 6.466628 7 C s 165 6.092800 7 C s 281 -5.073686 11 C s 223 -4.213127 9 C s 133 4.102936 5 C pz 252 3.506370 10 C s 426 3.467940 16 N s Vector 194 Occ=0.000000D+00 E= 8.950627D-01 MO Center= 5.8D-01, -3.9D-01, 4.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.696014 11 C s 252 -8.980951 10 C s 126 5.984760 5 C s 254 5.627768 10 C py 165 -5.408946 7 C s 97 -5.119271 4 C s 283 4.745171 11 C py 43 -4.452697 2 N s 14 4.430444 1 O s 169 -4.282672 7 C s Vector 195 Occ=0.000000D+00 E= 9.038673D-01 MO Center= -5.6D-01, 1.1D+00, -6.8D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 8.553764 16 N s 195 6.668854 8 C px 97 6.348357 4 C s 224 5.650266 9 C px 128 5.124871 5 C py 132 -4.777588 5 C py 310 -4.697359 12 N s 254 -4.277001 10 C py 252 -4.126546 10 C s 98 -3.921399 4 C px Vector 196 Occ=0.000000D+00 E= 9.164776D-01 MO Center= -1.5D-01, 5.7D-01, 8.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 19.328926 11 C s 97 -11.494437 4 C s 252 -10.979738 10 C s 98 -9.051194 4 C px 546 -8.234641 23 H s 401 6.134529 15 O s 282 -5.175788 11 C px 128 5.019634 5 C py 169 -4.801248 7 C s 426 4.526234 16 N s Vector 197 Occ=0.000000D+00 E= 9.220879D-01 MO Center= 3.4D-01, -2.9D-01, -2.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 11.486147 7 C s 310 6.376434 12 N s 196 4.840551 8 C py 129 4.376958 5 C pz 223 4.265412 9 C s 430 -3.939015 16 N s 225 -3.710048 9 C py 259 -3.527471 10 C pz 257 -3.430869 10 C px 401 3.289619 15 O s Vector 198 Occ=0.000000D+00 E= 9.273969D-01 MO Center= 4.2D-01, 4.4D-01, 6.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.623053 11 C s 165 -8.551826 7 C s 314 7.390699 12 N s 401 7.115195 15 O s 546 -6.762703 23 H s 253 6.170836 10 C px 194 6.037411 8 C s 252 -6.025939 10 C s 459 5.565296 17 O s 426 -5.374087 16 N s Vector 199 Occ=0.000000D+00 E= 9.462928D-01 MO Center= 6.7D-01, 3.5D-02, 2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.005883 9 C s 401 -7.752376 15 O s 253 7.159706 10 C px 194 -6.712744 8 C s 310 -6.056412 12 N s 281 6.020021 11 C s 314 6.041032 12 N s 546 5.083663 23 H s 195 -4.885319 8 C px 224 -4.780170 9 C px Vector 200 Occ=0.000000D+00 E= 9.730469D-01 MO Center= -3.5D-01, -2.5D-02, -2.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 8.894541 10 C s 43 8.149154 2 N s 39 7.934824 2 N s 169 6.460142 7 C s 426 5.788971 16 N s 99 5.628880 4 C py 281 -5.277416 11 C s 225 5.152332 9 C py 253 -4.896988 10 C px 310 4.688887 12 N s Vector 201 Occ=0.000000D+00 E= 9.779124D-01 MO Center= 3.8D-01, 3.1D-01, 4.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.109946 7 C s 223 -7.978811 9 C s 133 6.640332 5 C pz 430 4.779222 16 N s 199 4.713495 8 C px 401 -4.278262 15 O s 546 4.200310 23 H s 286 4.165610 11 C px 287 3.849598 11 C py 130 -3.823804 5 C s Vector 202 Occ=0.000000D+00 E= 9.875579D-01 MO Center= 2.4D-01, -9.3D-01, -1.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -6.960551 11 C s 169 6.676549 7 C s 133 5.795178 5 C pz 254 -5.069593 10 C py 223 4.681218 9 C s 102 4.041623 4 C px 104 -2.970665 4 C pz 165 -2.904876 7 C s 130 -2.711652 5 C s 258 2.664147 10 C py Vector 203 Occ=0.000000D+00 E= 9.988113D-01 MO Center= -3.3D-01, 2.3D-01, -2.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.971702 9 C s 257 -3.922563 10 C px 126 -3.529525 5 C s 44 3.401297 2 N px 401 -3.360606 15 O s 201 -3.280647 8 C pz 102 -3.248303 4 C px 254 -3.255296 10 C py 97 3.030337 4 C s 286 2.982337 11 C px Vector 204 Occ=0.000000D+00 E= 1.002591D+00 MO Center= -2.0D-01, -6.8D-02, -4.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 6.447656 8 C py 201 -4.882330 8 C pz 104 4.208830 4 C pz 103 3.830545 4 C py 314 3.848590 12 N s 169 3.672691 7 C s 258 3.666555 10 C py 316 -3.563171 12 N py 229 -3.421325 9 C py 372 -3.175238 14 O s Vector 205 Occ=0.000000D+00 E= 1.021049D+00 MO Center= -3.3D-01, 3.9D-02, -8.6D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.466854 11 C s 401 7.353693 15 O s 314 -4.727925 12 N s 426 -4.554451 16 N s 430 -4.510741 16 N s 196 4.488038 8 C py 546 -4.443666 23 H s 225 -4.070847 9 C py 99 3.856799 4 C py 98 -3.609621 4 C px Vector 206 Occ=0.000000D+00 E= 1.031754D+00 MO Center= 3.7D-02, -3.3D-01, -1.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.068096 8 C s 254 -7.644399 10 C py 224 5.818703 9 C px 430 -5.668670 16 N s 43 4.613626 2 N s 282 -4.636470 11 C px 126 -4.287975 5 C s 223 3.868564 9 C s 98 -3.545123 4 C px 165 -3.136829 7 C s Vector 207 Occ=0.000000D+00 E= 1.041976D+00 MO Center= -4.7D-01, -8.3D-02, -1.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 21.835199 5 C s 97 -6.633688 4 C s 165 -5.896599 7 C s 194 -5.643804 8 C s 430 5.010796 16 N s 122 -4.552470 5 C s 225 -4.092308 9 C py 196 3.831603 8 C py 252 -3.814729 10 C s 98 3.337893 4 C px Vector 208 Occ=0.000000D+00 E= 1.051279D+00 MO Center= 1.2D-01, -1.1D+00, -9.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.094721 5 C s 43 8.632714 2 N s 314 -7.935537 12 N s 99 -5.041207 4 C py 39 -4.941696 2 N s 310 4.564426 12 N s 343 3.939808 13 O s 41 -3.798267 2 N py 72 -3.628867 3 O s 430 3.404448 16 N s Vector 209 Occ=0.000000D+00 E= 1.057255D+00 MO Center= -9.5D-01, 1.4D+00, -2.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -9.985551 16 N s 430 9.868202 16 N s 194 9.302809 8 C s 428 4.217070 16 N py 196 4.062014 8 C py 488 -3.733013 18 O s 169 3.277007 7 C s 254 -3.147555 10 C py 459 -3.162564 17 O s 195 -3.115849 8 C px Vector 210 Occ=0.000000D+00 E= 1.062666D+00 MO Center= 3.2D-01, -6.2D-01, -2.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.870821 2 N s 194 7.948853 8 C s 39 -7.351347 2 N s 126 7.100449 5 C s 97 6.994342 4 C s 223 -6.439434 9 C s 224 6.004001 9 C px 426 -5.520686 16 N s 196 5.206721 8 C py 195 4.925323 8 C px Vector 211 Occ=0.000000D+00 E= 1.090567D+00 MO Center= 1.3D-01, 1.1D-01, -4.2D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 10.390655 9 C px 126 9.616996 5 C s 194 8.564296 8 C s 196 7.392842 8 C py 169 -6.912163 7 C s 97 -6.601245 4 C s 430 -6.543309 16 N s 254 -5.823707 10 C py 426 -5.476377 16 N s 39 5.440707 2 N s Vector 212 Occ=0.000000D+00 E= 1.100510D+00 MO Center= 2.4D-01, -5.2D-03, -7.9D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -8.393692 10 C s 223 8.297974 9 C s 254 -7.971844 10 C py 225 -7.527779 9 C py 43 7.191739 2 N s 224 6.858195 9 C px 132 5.674313 5 C py 431 5.392223 16 N px 488 4.741678 18 O s 282 -4.340407 11 C px Vector 213 Occ=0.000000D+00 E= 1.118786D+00 MO Center= 2.3D-02, -1.1D-01, -1.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.258932 5 C s 281 -7.296442 11 C s 165 -5.977746 7 C s 39 -5.304365 2 N s 99 -5.175952 4 C py 97 4.378271 4 C s 169 -4.294485 7 C s 43 -4.067880 2 N s 254 -3.591291 10 C py 426 -3.333313 16 N s Vector 214 Occ=0.000000D+00 E= 1.126862D+00 MO Center= 5.5D-02, 3.5D-01, -5.4D-03, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -11.096161 10 C s 223 10.162988 9 C s 97 -9.118661 4 C s 281 8.697508 11 C s 126 8.577092 5 C s 194 -7.432132 8 C s 169 -6.838092 7 C s 43 -5.970094 2 N s 283 4.824601 11 C py 253 4.634364 10 C px Vector 215 Occ=0.000000D+00 E= 1.141477D+00 MO Center= -2.9D-01, 2.3D-01, -2.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.049515 5 C s 223 -16.531930 9 C s 252 12.171508 10 C s 253 -9.069413 10 C px 97 8.652744 4 C s 281 -7.664190 11 C s 225 7.542812 9 C py 282 7.101670 11 C px 430 -6.981984 16 N s 254 6.636921 10 C py Vector 216 Occ=0.000000D+00 E= 1.156006D+00 MO Center= -1.5D-01, 2.2D-01, -1.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 12.729289 8 C s 126 -9.980696 5 C s 223 -8.681214 9 C s 43 5.725255 2 N s 97 5.214675 4 C s 281 -5.053106 11 C s 127 -4.971585 5 C px 253 -4.637375 10 C px 225 4.551667 9 C py 99 4.349530 4 C py Vector 217 Occ=0.000000D+00 E= 1.162227D+00 MO Center= 9.0D-02, 6.9D-02, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.854397 5 C s 194 -8.228564 8 C s 97 -7.769216 4 C s 196 7.760123 8 C py 252 -7.172154 10 C s 281 6.546293 11 C s 426 -5.273702 16 N s 401 5.192891 15 O s 127 5.163526 5 C px 223 4.973384 9 C s Vector 218 Occ=0.000000D+00 E= 1.167910D+00 MO Center= 1.7D+00, -1.2D-01, 4.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.343714 2 N s 372 4.635419 14 O s 343 4.522562 13 O s 311 -3.619137 12 N px 253 -3.591455 10 C px 104 3.547386 4 C pz 165 3.490898 7 C s 310 -3.482374 12 N s 254 -3.105483 10 C py 257 -3.103978 10 C px Vector 219 Occ=0.000000D+00 E= 1.177920D+00 MO Center= -4.5D-02, 4.5D-01, -3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -14.723631 10 C s 223 13.996406 9 C s 281 8.826543 11 C s 97 -8.172454 4 C s 225 -7.867426 9 C py 253 7.551276 10 C px 126 7.281009 5 C s 165 5.415593 7 C s 196 5.107771 8 C py 194 -4.774390 8 C s Vector 220 Occ=0.000000D+00 E= 1.181477D+00 MO Center= -1.5D-01, -6.0D-01, -3.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 9.016803 7 C s 126 -7.953796 5 C s 223 7.749488 9 C s 194 -7.688518 8 C s 169 7.157986 7 C s 43 6.271113 2 N s 133 5.163913 5 C pz 426 4.586535 16 N s 252 -4.537298 10 C s 97 4.421417 4 C s Vector 221 Occ=0.000000D+00 E= 1.188484D+00 MO Center= -6.6D-01, -3.1D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.902561 5 C s 223 5.243944 9 C s 281 4.790205 11 C s 132 -4.695477 5 C py 165 4.417312 7 C s 39 4.109678 2 N s 72 -4.100407 3 O s 200 4.031223 8 C py 99 -3.638670 4 C py 224 -3.644115 9 C px Vector 222 Occ=0.000000D+00 E= 1.193534D+00 MO Center= -1.6D-01, 1.7D-01, 9.1D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.862537 11 C s 252 -8.004306 10 C s 426 -7.275816 16 N s 126 6.936936 5 C s 459 5.988288 17 O s 169 5.835295 7 C s 223 5.623974 9 C s 39 -5.295907 2 N s 127 5.025677 5 C px 99 -4.601552 4 C py Vector 223 Occ=0.000000D+00 E= 1.199173D+00 MO Center= 1.1D+00, 7.8D-01, 5.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.859395 5 C s 223 17.617178 9 C s 252 -16.262275 10 C s 281 13.983759 11 C s 97 -13.233237 4 C s 194 -13.286181 8 C s 253 8.295915 10 C px 225 -7.406724 9 C py 283 6.029444 11 C py 99 -5.383332 4 C py Vector 224 Occ=0.000000D+00 E= 1.204225D+00 MO Center= 1.4D-02, 1.1D-01, 2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.889298 16 N s 488 -6.092374 18 O s 257 5.326033 10 C px 426 5.067327 16 N s 199 4.594732 8 C px 459 -4.215500 17 O s 281 3.869233 11 C s 131 -3.325282 5 C px 200 -3.223679 8 C py 98 -3.085275 4 C px Vector 225 Occ=0.000000D+00 E= 1.209482D+00 MO Center= -7.4D-01, -1.2D+00, -3.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.368923 11 C s 169 5.482886 7 C s 252 -5.166693 10 C s 126 -5.123896 5 C s 132 -3.714464 5 C py 426 -3.617163 16 N s 165 3.556398 7 C s 253 3.091783 10 C px 430 2.878124 16 N s 130 -2.577882 5 C s Vector 226 Occ=0.000000D+00 E= 1.219394D+00 MO Center= -2.6D-01, -1.4D+00, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.583130 5 C s 39 -6.761602 2 N s 257 6.461650 10 C px 99 -5.808912 4 C py 281 5.501636 11 C s 132 5.226498 5 C py 102 4.366639 4 C px 169 3.667756 7 C s 127 3.571392 5 C px 286 -3.569354 11 C px Vector 227 Occ=0.000000D+00 E= 1.222455D+00 MO Center= 1.2D-01, 6.5D-01, 4.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 8.435418 8 C px 426 7.718626 16 N s 126 6.188880 5 C s 257 -6.058706 10 C px 39 -5.873424 2 N s 281 5.479447 11 C s 99 -5.123776 4 C py 223 -5.078556 9 C s 132 5.044786 5 C py 224 4.991930 9 C px Vector 228 Occ=0.000000D+00 E= 1.233109D+00 MO Center= -3.8D-01, -4.4D-01, -3.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.785353 2 N s 281 7.227178 11 C s 194 -6.377604 8 C s 165 -6.047676 7 C s 72 -5.781532 3 O s 14 -4.695176 1 O s 169 -4.567612 7 C s 426 4.266740 16 N s 314 4.164209 12 N s 254 3.953945 10 C py Vector 229 Occ=0.000000D+00 E= 1.237098D+00 MO Center= -3.1D-02, 1.1D+00, 6.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 8.150097 8 C px 194 6.462463 8 C s 430 6.186571 16 N s 223 -5.738819 9 C s 224 5.478026 9 C px 97 -5.193907 4 C s 488 -5.215945 18 O s 281 5.096711 11 C s 98 -4.545160 4 C px 372 -4.408322 14 O s Vector 230 Occ=0.000000D+00 E= 1.243712D+00 MO Center= 4.3D-01, 2.5D-01, 1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.334527 12 N s 169 9.371668 7 C s 257 -9.385754 10 C px 165 7.133215 7 C s 43 -6.808380 2 N s 430 6.681003 16 N s 228 5.543417 9 C px 133 5.435690 5 C pz 97 5.326949 4 C s 103 -5.351079 4 C py Vector 231 Occ=0.000000D+00 E= 1.250871D+00 MO Center= 1.0D-01, -1.5D-01, -6.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.309624 11 C s 283 6.567750 11 C py 99 -6.294509 4 C py 126 5.867134 5 C s 39 -5.408809 2 N s 314 -4.799401 12 N s 254 4.131655 10 C py 372 3.800801 14 O s 223 -3.646205 9 C s 252 -3.640797 10 C s Vector 232 Occ=0.000000D+00 E= 1.252904D+00 MO Center= 1.6D-01, 8.8D-01, 2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 4.967967 13 O s 223 -3.793954 9 C s 72 -3.715165 3 O s 252 3.443083 10 C s 133 3.064813 5 C pz 430 2.987094 16 N s 368 -2.837151 14 O s 169 2.804309 7 C s 459 -2.769629 17 O s 254 2.643765 10 C py Vector 233 Occ=0.000000D+00 E= 1.258535D+00 MO Center= 1.2D-01, -6.9D-01, 1.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.464053 10 C s 126 -5.862569 5 C s 14 5.208312 1 O s 430 -4.933702 16 N s 281 -4.504195 11 C s 283 -4.522993 11 C py 97 -4.034912 4 C s 72 -4.014377 3 O s 39 3.839579 2 N s 254 -3.468941 10 C py Vector 234 Occ=0.000000D+00 E= 1.262263D+00 MO Center= 1.5D-01, 3.4D-01, 4.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 8.666114 18 O s 252 8.020267 10 C s 431 6.166923 16 N px 43 4.927613 2 N s 169 4.798085 7 C s 459 -4.688973 17 O s 72 -4.241690 3 O s 126 -4.241286 5 C s 282 -4.133174 11 C px 165 3.625392 7 C s Vector 235 Occ=0.000000D+00 E= 1.271051D+00 MO Center= -1.5D-01, -1.3D-01, -2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.975163 8 C s 97 -7.780713 4 C s 14 -7.013614 1 O s 254 -6.718148 10 C py 72 6.244411 3 O s 314 6.230728 12 N s 126 5.047673 5 C s 282 -4.991227 11 C px 39 4.900613 2 N s 44 4.821570 2 N px Vector 236 Occ=0.000000D+00 E= 1.274234D+00 MO Center= 7.2D-01, 7.3D-02, 2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 7.788580 14 O s 430 7.350458 16 N s 223 7.162282 9 C s 14 5.776168 1 O s 459 -5.731502 17 O s 72 -5.319029 3 O s 200 -4.998472 8 C py 44 -4.721802 2 N px 97 4.448527 4 C s 229 4.445293 9 C py Vector 237 Occ=0.000000D+00 E= 1.281970D+00 MO Center= -3.3D-01, -4.3D-01, -4.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 12.221383 8 C s 223 -7.062753 9 C s 72 -6.858046 3 O s 257 6.631751 10 C px 314 -6.422454 12 N s 431 -5.631227 16 N px 488 -5.382489 18 O s 43 4.797110 2 N s 459 4.695654 17 O s 397 4.517114 15 O s Vector 238 Occ=0.000000D+00 E= 1.285053D+00 MO Center= -2.9D-01, -2.3D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.275690 2 N s 169 10.193816 7 C s 14 -9.475939 1 O s 459 7.257196 17 O s 488 -5.956512 18 O s 281 -5.689543 11 C s 102 5.395353 4 C px 103 5.312873 4 C py 39 5.198088 2 N s 126 -5.205660 5 C s Vector 239 Occ=0.000000D+00 E= 1.289399D+00 MO Center= 3.2D-01, -7.6D-01, 8.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 13.283206 10 C s 126 7.724037 5 C s 194 -5.613632 8 C s 39 5.367028 2 N s 97 -5.331266 4 C s 430 -4.441906 16 N s 195 -4.378429 8 C px 169 -3.968232 7 C s 223 3.814026 9 C s 224 -3.744518 9 C px Vector 240 Occ=0.000000D+00 E= 1.297460D+00 MO Center= -1.9D-01, 1.4D-01, 8.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.055869 12 N s 281 -8.647598 11 C s 343 -7.750241 13 O s 169 7.501245 7 C s 430 4.889126 16 N s 130 -4.539983 5 C s 257 -4.551983 10 C px 133 4.311430 5 C pz 252 4.118434 10 C s 459 -3.847604 17 O s Vector 241 Occ=0.000000D+00 E= 1.304898D+00 MO Center= -4.5D-02, -1.8D-01, -3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 9.296565 12 N s 343 -8.937546 13 O s 252 -7.908704 10 C s 43 -5.754469 2 N s 14 5.609232 1 O s 165 5.144830 7 C s 257 -4.748859 10 C px 200 4.445388 8 C py 126 -4.037181 5 C s 315 3.684107 12 N px Vector 242 Occ=0.000000D+00 E= 1.309627D+00 MO Center= 9.2D-01, 1.7D-01, 2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -9.720262 14 O s 126 9.546612 5 C s 194 -7.479079 8 C s 314 6.782185 12 N s 430 5.086486 16 N s 317 4.610355 12 N pz 343 4.322743 13 O s 426 3.379631 16 N s 131 -3.260902 5 C px 368 3.171816 14 O s Vector 243 Occ=0.000000D+00 E= 1.313586D+00 MO Center= 2.9D-01, 3.8D-01, 2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 9.726532 10 C s 488 -7.275935 18 O s 459 6.643490 17 O s 314 6.515766 12 N s 372 -6.153329 14 O s 431 -5.891761 16 N px 97 -5.218559 4 C s 43 5.176978 2 N s 126 -4.245805 5 C s 317 4.186852 12 N pz Vector 244 Occ=0.000000D+00 E= 1.323463D+00 MO Center= 2.6D-01, -3.7D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 15.104744 12 N s 257 -10.673793 10 C px 252 -8.423034 10 C s 43 6.137942 2 N s 343 -5.420793 13 O s 169 -4.617959 7 C s 372 -4.452485 14 O s 199 -4.401678 8 C px 225 -4.061567 9 C py 315 3.906744 12 N px Vector 245 Occ=0.000000D+00 E= 1.327012D+00 MO Center= 2.0D-01, 6.6D-01, 1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 12.161604 8 C s 223 -12.018278 9 C s 169 9.865124 7 C s 97 9.783190 4 C s 397 8.564996 15 O s 372 -7.633228 14 O s 126 -6.532653 5 C s 165 6.277678 7 C s 252 -6.167119 10 C s 343 6.077427 13 O s Vector 246 Occ=0.000000D+00 E= 1.333623D+00 MO Center= 1.8D-01, -2.5D-01, 5.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 11.737967 17 O s 343 -10.388685 13 O s 223 -10.134390 9 C s 252 9.477982 10 C s 314 7.896418 12 N s 430 -7.831949 16 N s 43 -7.671653 2 N s 169 -7.170488 7 C s 281 -7.062930 11 C s 126 6.847769 5 C s Vector 247 Occ=0.000000D+00 E= 1.345135D+00 MO Center= 4.8D-02, -7.0D-03, -1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.338758 11 C s 314 -8.961450 12 N s 43 -8.344159 2 N s 169 7.332468 7 C s 372 6.158524 14 O s 253 5.904555 10 C px 397 5.544236 15 O s 283 5.459376 11 C py 252 -5.394206 10 C s 225 -5.256504 9 C py Vector 248 Occ=0.000000D+00 E= 1.347742D+00 MO Center= 5.5D-01, 2.5D-01, 2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 10.582061 13 O s 97 9.840278 4 C s 252 8.622161 10 C s 126 -8.274600 5 C s 224 -7.965900 9 C px 43 -7.048872 2 N s 372 -6.659636 14 O s 194 -6.332746 8 C s 195 -6.139218 8 C px 316 -5.875324 12 N py Vector 249 Occ=0.000000D+00 E= 1.354684D+00 MO Center= 8.0D-02, -5.2D-01, 8.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 16.525170 11 C s 223 11.321156 9 C s 72 9.493369 3 O s 252 -9.453692 10 C s 169 7.869009 7 C s 194 -7.464299 8 C s 97 -6.871474 4 C s 314 6.576865 12 N s 488 6.443275 18 O s 98 -5.693107 4 C px Vector 250 Occ=0.000000D+00 E= 1.365456D+00 MO Center= -5.8D-01, 7.8D-02, -2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.526561 5 C s 43 -10.591027 2 N s 14 9.687043 1 O s 169 -6.541942 7 C s 372 -5.821178 14 O s 426 -5.691251 16 N s 455 5.655471 17 O s 133 -5.611449 5 C pz 99 -5.263458 4 C py 45 5.121019 2 N py Vector 251 Occ=0.000000D+00 E= 1.370442D+00 MO Center= -1.3D-02, -4.9D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 20.789331 11 C s 314 -12.573162 12 N s 72 11.829967 3 O s 43 -10.672146 2 N s 194 -10.706550 8 C s 98 -7.338726 4 C px 430 7.259098 16 N s 257 6.934602 10 C px 44 6.688847 2 N px 14 -6.106282 1 O s Vector 252 Occ=0.000000D+00 E= 1.379091D+00 MO Center= -4.0D-01, 6.0D-02, -2.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 23.830300 16 N s 43 12.653765 2 N s 169 11.543527 7 C s 459 -9.269537 17 O s 14 -8.881823 1 O s 488 -8.612275 18 O s 372 8.515937 14 O s 199 8.040075 8 C px 130 -6.254608 5 C s 314 -6.007481 12 N s Vector 253 Occ=0.000000D+00 E= 1.385715D+00 MO Center= -2.8D-01, -6.2D-02, -2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.900501 12 N s 97 -6.881865 4 C s 257 -6.564397 10 C px 281 6.335981 11 C s 200 6.102274 8 C py 169 6.001398 7 C s 343 -5.794681 13 O s 132 -5.501867 5 C py 426 -4.742554 16 N s 339 4.114541 13 O s Vector 254 Occ=0.000000D+00 E= 1.393389D+00 MO Center= 2.7D-01, 4.3D-01, 3.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.585969 8 C s 281 -10.230215 11 C s 43 9.551573 2 N s 252 8.792750 10 C s 126 -6.635232 5 C s 223 6.648151 9 C s 253 -6.397508 10 C px 488 6.380104 18 O s 225 6.314462 9 C py 343 6.328400 13 O s Vector 255 Occ=0.000000D+00 E= 1.412119D+00 MO Center= -4.1D-01, 2.0D-01, -1.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.224370 7 C s 133 6.834329 5 C pz 199 6.318474 8 C px 165 5.910351 7 C s 194 5.604811 8 C s 430 5.496255 16 N s 252 5.164983 10 C s 130 -5.104499 5 C s 126 -4.530470 5 C s 102 4.240794 4 C px Vector 256 Occ=0.000000D+00 E= 1.416287D+00 MO Center= -5.9D-01, 3.2D-03, -8.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 12.469856 17 O s 430 -11.895298 16 N s 14 -10.961687 1 O s 72 10.762321 3 O s 194 8.060571 8 C s 44 7.944075 2 N px 132 -7.297382 5 C py 223 6.887955 9 C s 252 -6.921853 10 C s 225 -6.028513 9 C py Vector 257 Occ=0.000000D+00 E= 1.419112D+00 MO Center= -5.7D-01, 9.9D-01, -1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 18.083145 18 O s 97 -15.334531 4 C s 431 11.799011 16 N px 281 11.556980 11 C s 430 -11.499938 16 N s 252 -11.191694 10 C s 459 -9.866333 17 O s 223 9.390404 9 C s 43 7.540246 2 N s 126 6.626593 5 C s Vector 258 Occ=0.000000D+00 E= 1.422916D+00 MO Center= -3.9D-01, -1.9D-01, -3.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 14.339178 8 C s 223 -12.625036 9 C s 126 -9.483896 5 C s 225 6.597990 9 C py 430 5.280932 16 N s 43 4.981007 2 N s 14 -4.409767 1 O s 196 -4.112520 8 C py 127 -3.974912 5 C px 252 3.810278 10 C s Vector 259 Occ=0.000000D+00 E= 1.441067D+00 MO Center= -6.8D-01, 6.7D-02, -6.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.953543 4 C s 43 -8.512900 2 N s 126 -7.638589 5 C s 488 7.333963 18 O s 430 -5.725801 16 N s 169 -5.596135 7 C s 484 -5.090871 18 O s 165 -4.917035 7 C s 397 -4.437596 15 O s 426 4.259231 16 N s Vector 260 Occ=0.000000D+00 E= 1.443467D+00 MO Center= -8.5D-01, -6.4D-01, -3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.379437 2 N s 430 -15.974373 16 N s 72 -14.712535 3 O s 459 11.059108 17 O s 97 -9.942384 4 C s 44 -8.689384 2 N px 126 8.049965 5 C s 102 7.630918 4 C px 103 6.843268 4 C py 286 -6.636841 11 C px Vector 261 Occ=0.000000D+00 E= 1.453422D+00 MO Center= -5.2D-01, -9.5D-02, -5.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.921357 7 C s 252 -10.109561 10 C s 165 9.287552 7 C s 194 7.869664 8 C s 281 6.979315 11 C s 126 6.730120 5 C s 130 -6.424774 5 C s 397 -5.880531 15 O s 224 5.667372 9 C px 97 -5.637395 4 C s Vector 262 Occ=0.000000D+00 E= 1.463572D+00 MO Center= 3.1D-01, -1.8D-01, 2.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.636123 4 C s 194 14.691667 8 C s 430 -9.842694 16 N s 459 7.430020 17 O s 195 6.517480 8 C px 281 -6.365527 11 C s 343 -6.390973 13 O s 223 -5.714839 9 C s 339 5.451906 13 O s 397 -5.464540 15 O s Vector 263 Occ=0.000000D+00 E= 1.463892D+00 MO Center= -8.0D-01, 3.3D-01, -9.9D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.745101 7 C s 97 15.729472 4 C s 165 11.451046 7 C s 281 -9.975400 11 C s 126 -8.264093 5 C s 133 7.720549 5 C pz 459 -6.522358 17 O s 130 -5.993089 5 C s 430 5.275474 16 N s 257 -4.808785 10 C px Vector 264 Occ=0.000000D+00 E= 1.469418D+00 MO Center= -3.9D-01, -2.4D-01, -5.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 17.449670 8 C s 126 -13.817081 5 C s 169 9.883011 7 C s 223 -9.759719 9 C s 97 8.938303 4 C s 488 7.934793 18 O s 252 7.635370 10 C s 314 7.062591 12 N s 281 -6.264968 11 C s 431 5.740026 16 N px Vector 265 Occ=0.000000D+00 E= 1.488683D+00 MO Center= -5.2D-01, -9.4D-01, -3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.912997 5 C s 281 -13.811914 11 C s 72 12.286906 3 O s 14 -11.778589 1 O s 44 11.407654 2 N px 169 -9.942913 7 C s 68 -7.521843 3 O s 10 7.408974 1 O s 102 -7.139491 4 C px 130 6.434830 5 C s Vector 266 Occ=0.000000D+00 E= 1.494086D+00 MO Center= -4.1D-01, -7.0D-02, -4.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.641966 3 O s 44 8.814809 2 N px 14 -7.007566 1 O s 257 -6.385726 10 C px 224 -6.290020 9 C px 126 -6.216079 5 C s 194 5.133755 8 C s 254 5.141449 10 C py 165 -5.076948 7 C s 286 4.503976 11 C px Vector 267 Occ=0.000000D+00 E= 1.506990D+00 MO Center= 9.4D-02, -2.0D-01, -3.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 25.805273 4 C s 252 18.039604 10 C s 281 -17.092341 11 C s 223 -16.993551 9 C s 282 12.227955 11 C px 126 -10.051112 5 C s 98 9.598506 4 C px 225 9.098225 9 C py 254 8.487415 10 C py 253 -7.622153 10 C px Vector 268 Occ=0.000000D+00 E= 1.510583D+00 MO Center= -1.7D-01, -1.0D-01, -3.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.302672 5 C s 223 -11.941109 9 C s 194 9.141772 8 C s 195 8.879238 8 C px 224 8.112538 9 C px 169 -7.676018 7 C s 97 -7.064007 4 C s 488 6.690782 18 O s 281 -6.456425 11 C s 455 5.340412 17 O s Vector 269 Occ=0.000000D+00 E= 1.518572D+00 MO Center= -4.5D-01, 2.4D-01, -6.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.621182 7 C s 169 10.373949 7 C s 98 9.114093 4 C px 194 -8.853742 8 C s 126 8.261298 5 C s 252 8.015205 10 C s 254 7.216304 10 C py 43 6.694221 2 N s 224 -6.648481 9 C px 430 6.602049 16 N s Vector 270 Occ=0.000000D+00 E= 1.524519D+00 MO Center= -6.5D-01, 2.8D-01, -7.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.015573 7 C s 430 10.537985 16 N s 459 -9.436163 17 O s 281 7.552671 11 C s 43 7.138286 2 N s 199 6.212241 8 C px 102 5.541295 4 C px 130 -5.247963 5 C s 314 -5.081744 12 N s 432 5.042411 16 N py Vector 271 Occ=0.000000D+00 E= 1.533685D+00 MO Center= 3.1D-02, -1.5D-01, -3.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.194330 7 C s 43 7.662746 2 N s 126 7.695385 5 C s 165 6.884889 7 C s 252 -6.312547 10 C s 130 -5.134120 5 C s 430 4.673947 16 N s 199 4.605284 8 C px 194 -4.534303 8 C s 314 4.533119 12 N s Vector 272 Occ=0.000000D+00 E= 1.538562D+00 MO Center= 3.2D-01, 8.1D-03, -1.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 22.461707 9 C s 252 -12.620935 10 C s 194 -7.712615 8 C s 253 7.121796 10 C px 225 -6.470860 9 C py 97 -5.820948 4 C s 314 -5.315625 12 N s 72 4.940858 3 O s 219 -4.820762 9 C s 430 4.555673 16 N s Vector 273 Occ=0.000000D+00 E= 1.555024D+00 MO Center= 8.0D-02, -4.9D-02, -1.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 16.932058 9 C s 252 -14.390790 10 C s 195 -12.774278 8 C px 194 -9.298719 8 C s 224 -8.680286 9 C px 281 7.418208 11 C s 254 6.184531 10 C py 197 -5.340406 8 C pz 43 -5.113002 2 N s 14 4.906079 1 O s Vector 274 Occ=0.000000D+00 E= 1.561332D+00 MO Center= 5.5D-02, 2.9D-03, -3.1D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 18.501431 5 C s 252 -15.480932 10 C s 97 -12.321014 4 C s 281 9.689273 11 C s 546 -7.431512 23 H s 99 -5.965205 4 C py 488 5.358930 18 O s 401 5.278890 15 O s 196 5.192463 8 C py 283 5.081729 11 C py Vector 275 Occ=0.000000D+00 E= 1.578120D+00 MO Center= -3.4D-01, 6.1D-01, -2.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.619841 5 C s 194 -13.749907 8 C s 196 9.420312 8 C py 281 -7.222154 11 C s 427 -6.077127 16 N px 455 5.282962 17 O s 127 5.041157 5 C px 197 4.846678 8 C pz 426 -4.676692 16 N s 484 -4.005737 18 O s Vector 276 Occ=0.000000D+00 E= 1.590213D+00 MO Center= -7.6D-01, 1.1D-01, -5.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 27.049527 5 C s 169 -14.060689 7 C s 252 -12.010277 10 C s 97 -9.863306 4 C s 43 -8.220663 2 N s 196 8.257025 8 C py 130 7.980012 5 C s 99 -7.199403 4 C py 430 -6.674952 16 N s 72 5.814538 3 O s Vector 277 Occ=0.000000D+00 E= 1.595649D+00 MO Center= 4.3D-01, -8.8D-03, 3.2D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.502211 9 C s 194 -10.170421 8 C s 281 9.626610 11 C s 97 -8.379112 4 C s 126 7.905868 5 C s 43 5.811716 2 N s 314 -5.817727 12 N s 169 5.371231 7 C s 310 4.884790 12 N s 195 -4.692259 8 C px Vector 278 Occ=0.000000D+00 E= 1.613938D+00 MO Center= -7.9D-01, -2.8D-01, -4.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 25.524059 5 C s 194 -24.864049 8 C s 252 -21.796147 10 C s 281 14.356812 11 C s 223 10.618339 9 C s 99 -9.822490 4 C py 196 8.802297 8 C py 283 8.483419 11 C py 43 -8.303208 2 N s 169 -7.341896 7 C s Vector 279 Occ=0.000000D+00 E= 1.618005D+00 MO Center= 9.5D-02, 2.7D-02, -2.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 19.394666 9 C s 281 -15.791667 11 C s 97 12.172344 4 C s 194 -11.724227 8 C s 254 -6.200746 10 C py 195 -5.135911 8 C px 225 -4.157924 9 C py 283 -4.153364 11 C py 99 3.908076 4 C py 430 3.846082 16 N s Vector 280 Occ=0.000000D+00 E= 1.622573D+00 MO Center= -2.3D-01, 6.8D-02, -1.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 18.502420 5 C s 165 11.424385 7 C s 194 -9.521539 8 C s 99 -8.533989 4 C py 127 7.665035 5 C px 169 7.472619 7 C s 129 6.751337 5 C pz 196 5.938904 8 C py 97 -5.685336 4 C s 283 4.788943 11 C py Vector 281 Occ=0.000000D+00 E= 1.626609D+00 MO Center= -8.3D-01, 2.5D-01, -8.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.122110 7 C s 281 -10.974001 11 C s 165 9.337353 7 C s 130 -8.134988 5 C s 430 7.646993 16 N s 126 -6.536195 5 C s 133 6.171947 5 C pz 254 -5.535443 10 C py 102 4.919576 4 C px 252 4.448947 10 C s Vector 282 Occ=0.000000D+00 E= 1.658095D+00 MO Center= -8.9D-01, -5.0D-01, -5.9D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 15.580981 11 C s 252 -11.194437 10 C s 97 -10.559382 4 C s 126 6.401960 5 C s 195 4.641631 8 C px 98 -4.586651 4 C px 43 4.200242 2 N s 282 -4.176784 11 C px 194 -3.410976 8 C s 128 3.268281 5 C py Vector 283 Occ=0.000000D+00 E= 1.665001D+00 MO Center= 3.4D-01, 4.4D-01, 1.0D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.647181 11 C s 223 -9.976722 9 C s 254 8.626852 10 C py 194 6.725372 8 C s 97 6.426156 4 C s 39 -5.844765 2 N s 283 5.840820 11 C py 43 -5.399309 2 N s 310 -4.997237 12 N s 98 -4.639767 4 C px Vector 284 Occ=0.000000D+00 E= 1.666850D+00 MO Center= -7.9D-01, -9.0D-01, -4.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.851584 11 C s 97 -5.624646 4 C s 252 -4.620105 10 C s 194 -3.911512 8 C s 254 3.631910 10 C py 314 3.162840 12 N s 165 3.116320 7 C s 128 2.934968 5 C py 39 2.728272 2 N s 195 2.516933 8 C px Vector 285 Occ=0.000000D+00 E= 1.678650D+00 MO Center= -5.3D-01, -7.8D-04, -8.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.214367 4 C s 169 7.000127 7 C s 43 -6.132663 2 N s 165 6.126915 7 C s 196 5.443458 8 C py 252 -5.379293 10 C s 430 -5.380125 16 N s 225 -4.358698 9 C py 426 -4.180537 16 N s 103 -3.178756 4 C py Vector 286 Occ=0.000000D+00 E= 1.685114D+00 MO Center= 5.3D-01, -6.1D-01, 1.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.939427 5 C s 97 6.873520 4 C s 169 5.113291 7 C s 282 5.001731 11 C px 194 -4.859254 8 C s 39 -4.815186 2 N s 196 4.633937 8 C py 122 -4.500244 5 C s 128 3.622468 5 C py 484 -3.511512 18 O s Vector 287 Occ=0.000000D+00 E= 1.705207D+00 MO Center= -3.0D-01, 2.3D-02, -3.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.251753 5 C s 281 -5.219502 11 C s 122 -4.732587 5 C s 128 4.660388 5 C py 223 -4.664666 9 C s 97 -4.480118 4 C s 224 3.694816 9 C px 195 3.641129 8 C px 397 -3.590698 15 O s 254 -3.558282 10 C py Vector 288 Occ=0.000000D+00 E= 1.714984D+00 MO Center= -6.4D-01, -5.5D-01, -5.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.789354 11 C s 97 -6.717418 4 C s 98 -6.398347 4 C px 194 -6.281948 8 C s 169 5.914627 7 C s 128 4.344971 5 C py 127 4.277141 5 C px 165 4.072388 7 C s 43 3.954824 2 N s 252 -3.901286 10 C s Vector 289 Occ=0.000000D+00 E= 1.720029D+00 MO Center= 1.0D-01, -2.1D-01, 8.6D-03, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.585019 8 C s 223 -7.710236 9 C s 281 -7.220646 11 C s 126 6.312376 5 C s 224 5.937835 9 C px 254 -5.532477 10 C py 283 -5.513575 11 C py 252 5.282567 10 C s 426 -5.076126 16 N s 310 4.216318 12 N s Vector 290 Occ=0.000000D+00 E= 1.721387D+00 MO Center= 2.8D-01, -3.0D-01, 8.6D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 20.827875 5 C s 223 10.605786 9 C s 252 -9.100530 10 C s 97 -7.476508 4 C s 194 -7.334412 8 C s 98 5.318860 4 C px 310 -4.875340 12 N s 122 -4.131784 5 C s 145 -3.884284 5 C dzz 253 3.880922 10 C px Vector 291 Occ=0.000000D+00 E= 1.736506D+00 MO Center= -2.6D-01, 7.4D-02, -1.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 20.095032 9 C s 225 -14.671986 9 C py 252 -13.946500 10 C s 426 -11.584600 16 N s 196 10.233433 8 C py 194 -8.143390 8 C s 254 -7.782366 10 C py 253 7.670050 10 C px 397 7.175355 15 O s 310 -4.992720 12 N s Vector 292 Occ=0.000000D+00 E= 1.761806D+00 MO Center= -4.6D-01, -3.3D-01, -7.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 13.993135 10 C s 283 -8.346425 11 C py 98 -7.843804 4 C px 126 -7.528640 5 C s 254 -6.310980 10 C py 281 -6.338637 11 C s 99 5.901456 4 C py 97 5.653153 4 C s 194 5.656261 8 C s 282 -5.612594 11 C px Vector 293 Occ=0.000000D+00 E= 1.774443D+00 MO Center= 1.1D+00, -2.8D-02, 4.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.952130 11 C s 254 6.421989 10 C py 169 6.269689 7 C s 126 -5.107070 5 C s 97 -4.419815 4 C s 224 -4.198895 9 C px 165 4.052301 7 C s 196 -3.588280 8 C py 427 3.260191 16 N px 223 -3.066484 9 C s Vector 294 Occ=0.000000D+00 E= 1.780028D+00 MO Center= -1.6D-01, 2.1D-01, -1.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 -9.164697 9 C px 223 8.606986 9 C s 195 -7.350384 8 C px 194 -6.450821 8 C s 310 -5.765672 12 N s 254 5.178297 10 C py 253 5.051794 10 C px 39 4.280076 2 N s 281 4.283135 11 C s 197 -3.567248 8 C pz Vector 295 Occ=0.000000D+00 E= 1.791920D+00 MO Center= -1.7D-01, -5.7D-02, -4.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.082480 5 C s 223 14.035628 9 C s 194 -13.173774 8 C s 225 -10.413641 9 C py 253 9.956891 10 C px 196 9.549754 8 C py 310 -8.420129 12 N s 397 6.695311 15 O s 252 -6.302194 10 C s 281 4.209375 11 C s Vector 296 Occ=0.000000D+00 E= 1.800856D+00 MO Center= -1.1D+00, -3.5D-01, -7.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.529884 5 C s 223 -7.239007 9 C s 281 -6.987071 11 C s 131 6.524279 5 C px 194 5.070883 8 C s 169 4.745292 7 C s 252 4.220293 10 C s 224 3.862323 9 C px 127 3.802003 5 C px 148 3.611389 6 H s Vector 297 Occ=0.000000D+00 E= 1.818258D+00 MO Center= 9.5D-02, 1.2D-01, -1.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.467228 9 C s 195 -9.548264 8 C px 97 -8.421676 4 C s 310 -8.229479 12 N s 224 -8.167492 9 C px 281 7.451610 11 C s 253 6.677114 10 C px 126 6.530977 5 C s 194 -5.983779 8 C s 252 -5.070105 10 C s Vector 298 Occ=0.000000D+00 E= 1.831548D+00 MO Center= 5.5D-01, 2.9D-01, 3.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.068836 5 C s 97 -7.402513 4 C s 430 -6.429499 16 N s 196 5.617224 8 C py 194 5.567090 8 C s 165 -5.081311 7 C s 224 4.581686 9 C px 252 -3.591770 10 C s 122 -3.511512 5 C s 199 -3.323924 8 C px Vector 299 Occ=0.000000D+00 E= 1.833088D+00 MO Center= 1.7D-02, 1.8D-01, -1.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.812265 2 N s 281 -4.908973 11 C s 252 -4.535118 10 C s 430 -4.535045 16 N s 99 4.207963 4 C py 98 3.585049 4 C px 196 3.132079 8 C py 311 -3.067014 12 N px 126 -2.979958 5 C s 225 -2.711961 9 C py Vector 300 Occ=0.000000D+00 E= 1.857115D+00 MO Center= -5.9D-01, -1.5D-01, -6.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 12.688485 7 C s 126 -7.344787 5 C s 161 -5.654458 7 C s 43 4.468327 2 N s 97 -4.466387 4 C s 182 -4.157311 7 C dyy 310 4.111807 12 N s 179 -3.946169 7 C dxx 122 3.632227 5 C s 129 3.645361 5 C pz Vector 301 Occ=0.000000D+00 E= 1.875622D+00 MO Center= -2.0D-01, -7.9D-01, -2.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.406797 5 C s 223 -9.200451 9 C s 165 -8.866176 7 C s 252 7.706026 10 C s 194 5.274847 8 C s 122 -4.693617 5 C s 97 4.537290 4 C s 225 3.557228 9 C py 140 -3.421606 5 C dxx 161 3.430696 7 C s Vector 302 Occ=0.000000D+00 E= 1.901404D+00 MO Center= 2.0D-02, 3.9D-01, -7.2D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.264778 9 C s 195 -6.774921 8 C px 194 -6.387986 8 C s 126 5.056908 5 C s 224 -4.491304 9 C px 128 -3.887210 5 C py 253 3.580386 10 C px 165 -3.238051 7 C s 225 -3.194030 9 C py 127 2.841852 5 C px Vector 303 Occ=0.000000D+00 E= 1.922318D+00 MO Center= 6.5D-01, -2.0D-02, 3.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.126634 12 N s 253 -5.477600 10 C px 426 -5.341932 16 N s 428 4.102110 16 N py 39 -4.078787 2 N s 194 3.769644 8 C s 41 -3.517782 2 N py 165 3.173519 7 C s 281 -2.894789 11 C s 196 2.807668 8 C py Vector 304 Occ=0.000000D+00 E= 1.933339D+00 MO Center= 9.7D-01, 1.6D-01, 3.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.387657 12 N s 426 -5.630600 16 N s 195 -5.374255 8 C px 126 -5.326562 5 C s 196 4.183984 8 C py 428 4.013560 16 N py 223 3.892988 9 C s 165 3.640205 7 C s 225 -3.546486 9 C py 397 3.126519 15 O s Vector 305 Occ=0.000000D+00 E= 1.960023D+00 MO Center= 2.5D-01, -1.1D+00, -6.4D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 -8.559704 12 N s 99 8.312583 4 C py 39 6.613826 2 N s 314 6.476732 12 N s 196 5.379642 8 C py 281 -5.192418 11 C s 126 4.961531 5 C s 253 4.920048 10 C px 426 -4.742503 16 N s 41 4.497879 2 N py Vector 306 Occ=0.000000D+00 E= 1.961288D+00 MO Center= 9.3D-01, 8.3D-02, 3.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.270553 11 C s 223 12.531327 9 C s 194 -11.311601 8 C s 252 -11.299325 10 C s 253 9.794703 10 C px 97 -7.494545 4 C s 310 -7.052479 12 N s 224 -6.222896 9 C px 225 -6.093438 9 C py 283 3.980864 11 C py Vector 307 Occ=0.000000D+00 E= 2.003707D+00 MO Center= -5.1D-01, 3.8D-01, -8.2D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.291026 9 C s 426 -9.343646 16 N s 196 8.863405 8 C py 195 -7.582204 8 C px 252 -6.065599 10 C s 428 5.547740 16 N py 225 -5.363566 9 C py 39 4.837201 2 N s 281 4.846132 11 C s 43 -3.855372 2 N s Vector 308 Occ=0.000000D+00 E= 2.020631D+00 MO Center= -6.0D-01, -7.1D-01, -2.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.785478 5 C s 426 -9.275446 16 N s 196 6.340852 8 C py 39 6.104258 2 N s 165 -5.417054 7 C s 314 -5.420456 12 N s 310 4.856367 12 N s 225 -4.236210 9 C py 223 3.850778 9 C s 194 -3.509012 8 C s Vector 309 Occ=0.000000D+00 E= 2.038607D+00 MO Center= -6.1D-01, 2.7D-01, -1.6D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 15.033342 16 N s 39 -9.115665 2 N s 196 -7.281947 8 C py 223 -5.565719 9 C s 430 -5.561981 16 N s 252 5.264411 10 C s 99 -4.998365 4 C py 225 4.934195 9 C py 126 4.727836 5 C s 43 4.495980 2 N s Vector 310 Occ=0.000000D+00 E= 2.050012D+00 MO Center= -4.8D-01, -2.6D-01, -7.4D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 11.147034 16 N s 39 11.052217 2 N s 310 -8.886188 12 N s 98 5.944057 4 C px 41 5.773483 2 N py 281 -5.635552 11 C s 223 5.344889 9 C s 194 -5.297099 8 C s 43 -5.254573 2 N s 253 4.955592 10 C px Vector 311 Occ=0.000000D+00 E= 2.055206D+00 MO Center= -7.4D-01, -1.2D+00, -2.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 14.701829 2 N s 43 -6.885737 2 N s 99 6.524658 4 C py 195 5.013079 8 C px 426 4.893700 16 N s 169 -4.328816 7 C s 223 -4.052794 9 C s 283 -3.580327 11 C py 35 -3.420034 2 N s 130 3.363899 5 C s Vector 312 Occ=0.000000D+00 E= 2.072341D+00 MO Center= -1.2D+00, 1.4D-01, -3.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 9.608091 5 C py 39 -7.745700 2 N s 98 -6.627508 4 C px 426 6.587595 16 N s 194 -6.547636 8 C s 43 4.550871 2 N s 97 4.333369 4 C s 223 3.489812 9 C s 254 -3.211803 10 C py 99 3.105621 4 C py Vector 313 Occ=0.000000D+00 E= 2.087026D+00 MO Center= -4.3D-01, 1.7D-01, -1.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.528880 9 C s 195 -10.823584 8 C px 126 -6.912953 5 C s 196 -5.951716 8 C py 224 -5.957708 9 C px 128 -5.748665 5 C py 197 -5.742571 8 C pz 281 5.665573 11 C s 39 5.391738 2 N s 97 -4.770565 4 C s Vector 314 Occ=0.000000D+00 E= 2.105662D+00 MO Center= 1.1D-01, 5.3D-03, 9.7D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.106930 11 C s 98 -10.765285 4 C px 194 -8.041131 8 C s 39 -7.988290 2 N s 252 -6.786941 10 C s 128 6.539345 5 C py 282 -4.553571 11 C px 223 4.404809 9 C s 100 -4.341425 4 C pz 225 -4.332853 9 C py Vector 315 Occ=0.000000D+00 E= 2.119920D+00 MO Center= 8.0D-02, 9.3D-01, 2.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.516806 11 C s 426 -3.782511 16 N s 126 2.899676 5 C s 39 2.551214 2 N s 97 -2.351208 4 C s 169 -2.312191 7 C s 254 2.285763 10 C py 43 -2.250717 2 N s 224 -2.124842 9 C px 253 2.061422 10 C px Vector 316 Occ=0.000000D+00 E= 2.139567D+00 MO Center= 2.2D-01, -2.2D-01, 1.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.841898 16 N s 195 4.243787 8 C px 281 4.252107 11 C s 39 3.794374 2 N s 253 2.960042 10 C px 112 2.778808 4 C dxy 252 -2.779556 10 C s 97 -2.625574 4 C s 194 -2.631902 8 C s 310 -2.628863 12 N s Vector 317 Occ=0.000000D+00 E= 2.146725D+00 MO Center= 4.8D-01, 1.0D+00, 4.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.864429 5 C s 546 4.918301 23 H s 401 -4.763824 15 O s 252 4.553733 10 C s 223 -4.095098 9 C s 122 -4.047821 5 C s 225 3.710439 9 C py 430 3.715252 16 N s 281 -3.233808 11 C s 140 -2.767684 5 C dxx Vector 318 Occ=0.000000D+00 E= 2.173205D+00 MO Center= -2.4D-01, 6.3D-01, 1.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.050228 5 C s 169 7.122312 7 C s 281 -7.150623 11 C s 196 7.086426 8 C py 254 -5.680494 10 C py 43 4.720245 2 N s 127 3.882111 5 C px 224 3.792745 9 C px 130 -3.753135 5 C s 128 3.632479 5 C py Vector 319 Occ=0.000000D+00 E= 2.186505D+00 MO Center= -2.6D-02, -1.6D-01, -8.8D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.230936 5 C s 310 7.507923 12 N s 97 -7.120946 4 C s 99 -6.470193 4 C py 196 5.948308 8 C py 127 5.801288 5 C px 169 4.734759 7 C s 129 3.874105 5 C pz 223 -3.692572 9 C s 281 3.515271 11 C s Vector 320 Occ=0.000000D+00 E= 2.226716D+00 MO Center= -4.8D-01, -1.8D+00, -2.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.044916 9 C s 126 4.348049 5 C s 194 -3.793888 8 C s 426 -3.748536 16 N s 281 -3.630399 11 C s 195 -3.568163 8 C px 112 -3.120885 4 C dxy 97 2.960991 4 C s 196 2.796410 8 C py 296 -2.708774 11 C dxy Vector 321 Occ=0.000000D+00 E= 2.255233D+00 MO Center= 5.8D-01, 7.8D-01, 4.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.349929 11 C s 254 5.776060 10 C py 252 -5.525152 10 C s 97 -5.219336 4 C s 283 4.473002 11 C py 98 -3.782449 4 C px 223 -3.059876 9 C s 99 -2.864720 4 C py 255 2.118694 10 C pz 314 1.931994 12 N s Vector 322 Occ=0.000000D+00 E= 2.269750D+00 MO Center= 3.4D-01, -6.3D-01, 1.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.109517 11 C s 310 -4.264838 12 N s 253 4.143099 10 C px 97 -3.942865 4 C s 223 3.683058 9 C s 252 -3.622747 10 C s 296 3.574575 11 C dxy 535 3.428596 22 H s 225 -2.732299 9 C py 430 -2.653064 16 N s Vector 323 Occ=0.000000D+00 E= 2.301076D+00 MO Center= 1.1D-01, 8.5D-01, 3.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 14.317176 16 N s 196 -6.348467 8 C py 223 -5.947929 9 C s 126 -5.528631 5 C s 225 4.641575 9 C py 401 -4.456913 15 O s 296 3.890326 11 C dxy 535 3.714738 22 H s 546 3.379446 23 H s 422 -3.138139 16 N s Vector 324 Occ=0.000000D+00 E= 2.341152D+00 MO Center= 2.2D-01, 3.0D-01, 2.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.421310 2 N s 126 -3.627207 5 C s 238 -3.497121 9 C dxy 223 3.055625 9 C s 314 2.927386 12 N s 281 -2.868408 11 C s 99 2.708899 4 C py 252 2.419223 10 C s 266 2.230225 10 C dxx 372 -2.152791 14 O s Vector 325 Occ=0.000000D+00 E= 2.363020D+00 MO Center= 4.8D-01, 7.4D-02, 3.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.181222 12 N s 426 4.675972 16 N s 43 -3.847530 2 N s 39 -3.546470 2 N s 225 3.123232 9 C py 401 -2.991537 15 O s 535 -2.950943 22 H s 72 2.820628 3 O s 196 -2.721095 8 C py 257 -2.720833 10 C px Vector 326 Occ=0.000000D+00 E= 2.370611D+00 MO Center= -4.9D-01, -4.3D-01, -6.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.041881 10 C s 310 -2.799404 12 N s 281 -2.300127 11 C s 97 2.259549 4 C s 126 -1.745829 5 C s 223 -1.732573 9 C s 169 1.515566 7 C s 324 1.451093 12 N dxx 329 1.436092 12 N dzz 194 1.382149 8 C s Vector 327 Occ=0.000000D+00 E= 2.393415D+00 MO Center= 1.2D+00, -5.3D-01, 5.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.368019 12 N s 310 4.523382 12 N s 535 4.373580 22 H s 257 -4.314919 10 C px 281 3.758054 11 C s 298 -3.523068 11 C dyy 324 -3.359273 12 N dxx 296 3.309400 11 C dxy 372 -3.291269 14 O s 266 3.211691 10 C dxx Vector 328 Occ=0.000000D+00 E= 2.416462D+00 MO Center= -2.4D-02, 1.5D-01, 1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.172287 2 N s 223 4.827533 9 C s 252 -3.255462 10 C s 535 3.270795 22 H s 298 -3.085763 11 C dyy 253 3.051043 10 C px 254 -2.978415 10 C py 238 -2.949677 9 C dxy 225 -2.843221 9 C py 99 2.824558 4 C py Vector 329 Occ=0.000000D+00 E= 2.426471D+00 MO Center= 8.2D-01, 5.7D-01, 5.8D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.386532 16 N s 39 4.043714 2 N s 196 -3.687802 8 C py 267 -3.076002 10 C dxy 126 -2.812495 5 C s 281 2.659962 11 C s 225 2.633728 9 C py 440 -2.544481 16 N dxx 254 2.453723 10 C py 401 -2.384841 15 O s Vector 330 Occ=0.000000D+00 E= 2.441447D+00 MO Center= 7.9D-01, -1.6D-01, 3.6D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.358009 10 C s 314 4.177997 12 N s 281 -4.026691 11 C s 257 -3.155769 10 C px 310 2.256346 12 N s 43 -2.048239 2 N s 283 -2.055547 11 C py 225 2.033803 9 C py 546 -2.039302 23 H s 397 -1.990851 15 O s Vector 331 Occ=0.000000D+00 E= 2.491010D+00 MO Center= -8.6D-02, 1.1D+00, 3.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.231765 12 N s 455 -4.185214 17 O s 223 -3.782499 9 C s 225 3.612872 9 C py 238 3.398926 9 C dxy 399 3.274108 15 O py 314 -2.868480 12 N s 209 2.774557 8 C dxy 397 -2.711038 15 O s 253 -2.657418 10 C px Vector 332 Occ=0.000000D+00 E= 2.531921D+00 MO Center= 9.4D-01, 1.6D+00, 6.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 15.999833 15 O s 426 -6.731365 16 N s 225 -6.512136 9 C py 398 -5.740173 15 O px 252 -5.577166 10 C s 545 -5.375814 23 H s 196 5.196466 8 C py 240 -4.238465 9 C dyy 126 3.794372 5 C s 310 -3.575658 12 N s Vector 333 Occ=0.000000D+00 E= 2.591942D+00 MO Center= -2.9D-01, 1.0D+00, 1.8D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -5.946174 16 N s 126 5.820097 5 C s 455 -5.817361 17 O s 194 -5.487734 8 C s 296 4.777958 11 C dxy 224 -4.298157 9 C px 281 4.013745 11 C s 112 3.934934 4 C dxy 39 -3.828764 2 N s 99 -3.692806 4 C py Vector 334 Occ=0.000000D+00 E= 2.609810D+00 MO Center= 1.4D+00, 7.7D-01, 9.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.674570 10 C s 314 -6.549439 12 N s 194 5.740290 8 C s 455 5.250043 17 O s 223 -4.883581 9 C s 368 -4.830974 14 O s 397 -4.853854 15 O s 225 3.900927 9 C py 310 3.776508 12 N s 339 -3.761497 13 O s Vector 335 Occ=0.000000D+00 E= 2.634097D+00 MO Center= 9.2D-01, 2.9D-01, 5.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.991129 2 N s 397 4.751159 15 O s 225 -4.346369 9 C py 368 -4.053000 14 O s 401 3.960968 15 O s 257 3.771556 10 C px 314 -3.666927 12 N s 224 -3.258945 9 C px 209 3.039107 8 C dxy 219 -2.989409 9 C s Vector 336 Occ=0.000000D+00 E= 2.642678D+00 MO Center= -4.9D-01, -6.2D-01, -1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.918272 2 N s 169 -6.743451 7 C s 68 -5.708996 3 O s 43 -5.290836 2 N s 430 -4.767121 16 N s 126 3.733775 5 C s 10 -3.714030 1 O s 339 -3.670290 13 O s 130 3.395051 5 C s 455 -3.380504 17 O s Vector 337 Occ=0.000000D+00 E= 2.654427D+00 MO Center= -3.8D-01, -1.6D-01, -3.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 -5.476597 17 O s 43 5.314717 2 N s 10 5.209288 1 O s 314 -4.103247 12 N s 430 -4.067869 16 N s 428 3.999119 16 N py 39 -3.904319 2 N s 68 3.829934 3 O s 195 -3.728326 8 C px 339 -3.683474 13 O s Vector 338 Occ=0.000000D+00 E= 2.673543D+00 MO Center= 4.4D-01, -2.9D-01, 3.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.612559 1 O s 339 -4.633639 13 O s 368 4.542021 14 O s 68 -4.505609 3 O s 40 -4.070073 2 N px 98 3.453829 4 C px 126 3.284184 5 C s 313 -3.214304 12 N pz 128 -2.987929 5 C py 426 -2.985444 16 N s Vector 339 Occ=0.000000D+00 E= 2.683500D+00 MO Center= -1.4D+00, 1.3D+00, -1.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 8.831712 18 O s 223 7.331200 9 C s 427 6.242571 16 N px 195 -6.050642 8 C px 426 -5.634623 16 N s 485 4.570330 18 O px 169 4.519022 7 C s 455 -4.266592 17 O s 126 -3.970439 5 C s 428 3.683689 16 N py Vector 340 Occ=0.000000D+00 E= 2.700673D+00 MO Center= -2.2D-01, -1.7D+00, -1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.129218 11 C s 68 -7.016473 3 O s 10 6.579591 1 O s 40 -6.567462 2 N px 98 5.736400 4 C px 339 4.995282 13 O s 41 3.527953 2 N py 69 -3.453520 3 O px 372 -3.330282 14 O s 97 3.284322 4 C s Vector 341 Occ=0.000000D+00 E= 2.727719D+00 MO Center= 2.3D-01, 6.9D-01, 3.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 545 3.656766 23 H s 112 -3.090625 4 C dxy 267 -2.694483 10 C dxy 229 -2.617982 9 C py 238 -2.591099 9 C dxy 484 2.542952 18 O s 399 -2.474037 15 O py 209 -2.455498 8 C dxy 546 -2.431157 23 H s 240 -2.380765 9 C dyy Vector 342 Occ=0.000000D+00 E= 2.749153D+00 MO Center= 2.6D+00, 4.5D-03, 1.0D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 8.773187 12 N s 223 -6.086149 9 C s 368 4.766854 14 O s 257 -4.638314 10 C px 252 4.230340 10 C s 343 -3.963426 13 O s 194 3.845287 8 C s 397 -3.413714 15 O s 253 -3.339678 10 C px 224 3.269110 9 C px Vector 343 Occ=0.000000D+00 E= 2.756052D+00 MO Center= -1.4D-01, 8.6D-01, 2.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.133233 16 N s 194 -6.149278 8 C s 296 -4.530063 11 C dxy 546 3.943838 23 H s 314 -3.592028 12 N s 459 -3.591326 17 O s 535 -3.560884 22 H s 43 -3.484396 2 N s 112 -3.468851 4 C dxy 426 3.365494 16 N s Vector 344 Occ=0.000000D+00 E= 2.811258D+00 MO Center= -2.6D-01, -2.5D-01, -7.8D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.288935 11 C s 252 -3.721665 10 C s 126 3.291929 5 C s 39 -3.231066 2 N s 426 -3.209121 16 N s 112 -3.086505 4 C dxy 238 3.069813 9 C dxy 296 -2.971246 11 C dxy 122 -2.931449 5 C s 169 2.688846 7 C s Vector 345 Occ=0.000000D+00 E= 2.824223D+00 MO Center= -8.4D-01, -1.4D+00, -3.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.481105 2 N s 430 -5.847431 16 N s 39 5.379081 2 N s 223 4.992965 9 C s 426 -3.313618 16 N s 72 -3.258364 3 O s 281 -3.097292 11 C s 103 2.903204 4 C py 97 -2.887077 4 C s 41 2.854253 2 N py Vector 346 Occ=0.000000D+00 E= 2.891630D+00 MO Center= -5.2D-01, -2.4D-01, -4.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.630984 7 C s 43 6.229602 2 N s 130 -5.003259 5 C s 133 4.230134 5 C pz 397 3.984293 15 O s 102 3.394571 4 C px 72 -3.241402 3 O s 430 3.118100 16 N s 426 -2.933578 16 N s 126 2.851184 5 C s Vector 347 Occ=0.000000D+00 E= 2.918894D+00 MO Center= -1.1D+00, 1.5D+00, -3.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 -5.818756 15 O s 169 5.585335 7 C s 426 5.489922 16 N s 430 5.426076 16 N s 43 4.454303 2 N s 133 3.854507 5 C pz 130 -3.401797 5 C s 126 3.260586 5 C s 225 3.208287 9 C py 545 3.092735 23 H s Vector 348 Occ=0.000000D+00 E= 2.975724D+00 MO Center= -5.8D-01, -2.3D-01, -8.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.312445 5 C s 281 -10.566295 11 C s 98 7.763820 4 C px 195 6.199160 8 C px 223 -5.500612 9 C s 169 -5.257899 7 C s 430 -4.474532 16 N s 39 4.374855 2 N s 224 4.344994 9 C px 43 -4.316717 2 N s Vector 349 Occ=0.000000D+00 E= 2.993837D+00 MO Center= -1.2D-01, 1.1D-01, -3.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.038391 5 C s 194 -4.928993 8 C s 195 3.017866 8 C px 223 -2.839797 9 C s 282 2.498201 11 C px 196 2.459614 8 C py 128 2.377253 5 C py 169 -2.387736 7 C s 197 2.305681 8 C pz 43 -2.288166 2 N s Vector 350 Occ=0.000000D+00 E= 3.016881D+00 MO Center= -7.5D-01, -2.6D-01, -1.2D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 6.326211 7 C s 126 -2.923393 5 C s 97 2.786971 4 C s 130 -2.730590 5 C s 488 -2.617577 18 O s 122 2.585639 5 C s 102 2.410281 4 C px 515 2.417646 20 H s 43 2.329682 2 N s 257 2.287670 10 C px Vector 351 Occ=0.000000D+00 E= 3.035072D+00 MO Center= -9.4D-01, 2.2D-01, -1.1D+00, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.580585 5 C s 97 -4.572418 4 C s 128 -3.791402 5 C py 132 3.674539 5 C py 99 -3.630369 4 C py 430 -3.470023 16 N s 525 3.173128 21 H s 223 -2.838525 9 C s 194 2.783262 8 C s 72 -2.370172 3 O s Vector 352 Occ=0.000000D+00 E= 3.058432D+00 MO Center= 2.2D-01, 1.1D+00, 1.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 4.227266 23 H s 223 -3.573508 9 C s 194 -2.732018 8 C s 169 -2.715141 7 C s 455 2.710158 17 O s 200 2.567780 8 C py 430 -2.548833 16 N s 97 2.444880 4 C s 310 2.212393 12 N s 426 1.938439 16 N s Vector 353 Occ=0.000000D+00 E= 3.069622D+00 MO Center= 1.6D-01, 8.7D-01, 2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.750772 5 C s 546 3.970678 23 H s 314 -3.302906 12 N s 99 -2.602681 4 C py 223 -2.399881 9 C s 281 2.316125 11 C s 283 2.295655 11 C py 545 -2.244670 23 H s 200 2.172969 8 C py 132 -2.133633 5 C py Vector 354 Occ=0.000000D+00 E= 3.096011D+00 MO Center= 5.0D-01, -2.2D-01, 8.0D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.053546 5 C s 223 3.757688 9 C s 252 -3.335979 10 C s 194 -3.174120 8 C s 225 -2.472745 9 C py 314 2.415971 12 N s 165 -2.344222 7 C s 281 2.221071 11 C s 426 -2.191864 16 N s 254 -2.168835 10 C py Vector 355 Occ=0.000000D+00 E= 3.181791D+00 MO Center= 2.4D-01, -4.5D-02, -4.5D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.458128 9 C s 281 5.919031 11 C s 252 -5.127134 10 C s 97 -5.077020 4 C s 253 3.400395 10 C px 14 -3.353967 1 O s 282 -2.907881 11 C px 126 2.421314 5 C s 43 2.331475 2 N s 283 2.332639 11 C py Vector 356 Occ=0.000000D+00 E= 3.196388D+00 MO Center= -8.0D-02, -6.3D-01, -5.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.530226 4 C s 281 -7.523353 11 C s 194 5.307614 8 C s 252 5.242616 10 C s 126 -3.855829 5 C s 223 -3.724347 9 C s 253 -3.538171 10 C px 277 3.315798 11 C s 535 -3.231457 22 H s 282 3.192615 11 C px Vector 357 Occ=0.000000D+00 E= 3.213190D+00 MO Center= 1.7D-01, 5.7D-02, -1.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.429766 9 C s 43 2.881208 2 N s 254 -2.774618 10 C py 14 -2.184507 1 O s 343 2.188115 13 O s 313 1.807816 12 N pz 455 -1.684115 17 O s 372 -1.575216 14 O s 515 1.521067 20 H s 39 1.414346 2 N s Vector 358 Occ=0.000000D+00 E= 3.243871D+00 MO Center= -8.5D-01, -1.5D-01, -6.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.376885 11 C s 126 5.504039 5 C s 97 -5.363641 4 C s 194 -5.120341 8 C s 252 -3.986457 10 C s 147 -3.137298 6 H s 72 3.079855 3 O s 283 3.047763 11 C py 165 2.951982 7 C s 253 2.767650 10 C px Vector 359 Occ=0.000000D+00 E= 3.287027D+00 MO Center= -3.2D-01, -3.0D-01, -4.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.270779 11 C s 252 -4.592648 10 C s 314 -4.312667 12 N s 223 4.198271 9 C s 127 -3.880516 5 C px 147 -3.813884 6 H s 372 3.479606 14 O s 165 -3.340614 7 C s 253 2.825007 10 C px 368 -2.677796 14 O s Vector 360 Occ=0.000000D+00 E= 3.291245D+00 MO Center= 1.0D+00, -1.5D-01, -7.3D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.318953 12 N s 339 4.600297 13 O s 372 -4.271971 14 O s 343 -4.246484 13 O s 368 4.061314 14 O s 281 2.732010 11 C s 147 -2.530560 6 H s 194 2.116205 8 C s 127 -1.955580 5 C px 515 1.957514 20 H s Vector 361 Occ=0.000000D+00 E= 3.309824D+00 MO Center= -3.2D-01, 5.6D-01, -4.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.831436 16 N s 459 -4.687492 17 O s 314 -4.493362 12 N s 343 3.863881 13 O s 455 3.750319 17 O s 488 -3.749607 18 O s 200 -3.483416 8 C py 72 3.028905 3 O s 484 2.813615 18 O s 223 2.618720 9 C s Vector 362 Occ=0.000000D+00 E= 3.326314D+00 MO Center= -2.2D-01, -6.3D-01, -6.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.483705 2 N s 314 -5.493406 12 N s 430 4.695916 16 N s 372 4.400334 14 O s 10 4.083405 1 O s 126 4.034518 5 C s 257 3.937506 10 C px 14 -3.881210 1 O s 199 3.632725 8 C px 72 -3.588618 3 O s Vector 363 Occ=0.000000D+00 E= 3.340785D+00 MO Center= -4.8D-01, 7.5D-01, -5.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.144581 16 N s 455 5.777297 17 O s 459 -5.518437 17 O s 126 3.222477 5 C s 339 2.878182 13 O s 488 -2.808892 18 O s 343 -2.263296 13 O s 368 2.114150 14 O s 199 1.849184 8 C px 314 1.801785 12 N s Vector 364 Occ=0.000000D+00 E= 3.354778D+00 MO Center= 2.8D+00, -1.8D-01, 1.2D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 12.084510 13 O s 372 -11.872047 14 O s 368 10.277350 14 O s 339 -9.870434 13 O s 317 6.325198 12 N pz 316 -5.594626 12 N py 223 -4.848954 9 C s 397 -3.558029 15 O s 252 3.221828 10 C s 225 2.931153 9 C py Vector 365 Occ=0.000000D+00 E= 3.375745D+00 MO Center= -8.4D-01, 1.2D-01, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.081947 2 N s 459 -9.552202 17 O s 455 7.818830 17 O s 430 6.742977 16 N s 14 -5.394001 1 O s 10 5.013937 1 O s 72 -4.417056 3 O s 223 -4.045012 9 C s 68 3.851516 3 O s 281 -3.557163 11 C s Vector 366 Occ=0.000000D+00 E= 3.389272D+00 MO Center= -1.3D+00, -1.8D+00, -5.4D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 13.355718 3 O s 68 -10.039158 3 O s 14 -9.969657 1 O s 44 8.150035 2 N px 10 6.855291 1 O s 484 4.889837 18 O s 488 -4.464294 18 O s 45 -3.696449 2 N py 430 3.636767 16 N s 46 3.538960 2 N pz Vector 367 Occ=0.000000D+00 E= 3.397604D+00 MO Center= -1.1D+00, 1.1D+00, -1.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 13.403437 18 O s 484 -9.639341 18 O s 431 6.911567 16 N px 459 -6.795227 17 O s 430 -6.048559 16 N s 455 4.050478 17 O s 432 3.533448 16 N py 397 -3.491589 15 O s 433 3.012411 16 N pz 14 -2.987273 1 O s Vector 368 Occ=0.000000D+00 E= 3.410811D+00 MO Center= 4.4D-01, -2.2D-01, 1.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 6.758255 3 O s 43 -5.877264 2 N s 68 -5.145639 3 O s 281 4.396583 11 C s 488 4.300055 18 O s 459 -3.678256 17 O s 314 -3.562882 12 N s 339 -3.545951 13 O s 223 3.517003 9 C s 484 -3.220096 18 O s Vector 369 Occ=0.000000D+00 E= 3.417320D+00 MO Center= -2.4D-01, -5.5D-01, -1.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.671513 17 O s 455 -5.818290 17 O s 430 -5.694295 16 N s 14 -5.567059 1 O s 10 4.925168 1 O s 43 4.321329 2 N s 132 -3.894350 5 C py 432 -3.855621 16 N py 431 -3.586179 16 N px 488 -3.515588 18 O s Vector 370 Occ=0.000000D+00 E= 3.433649D+00 MO Center= 9.9D-02, -9.1D-01, -1.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.821126 1 O s 43 -7.601157 2 N s 281 7.601127 11 C s 10 -6.622392 1 O s 126 5.218019 5 C s 103 -4.225175 4 C py 132 4.086155 5 C py 44 -3.602551 2 N px 45 3.467938 2 N py 194 -3.248884 8 C s Vector 371 Occ=0.000000D+00 E= 3.440977D+00 MO Center= 9.1D-02, 4.0D-01, 1.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.991397 5 C s 194 -7.626646 8 C s 397 6.828160 15 O s 459 -5.377639 17 O s 72 4.961819 3 O s 252 -4.172116 10 C s 455 3.991581 17 O s 14 -3.869531 1 O s 488 3.764305 18 O s 281 3.575027 11 C s Vector 372 Occ=0.000000D+00 E= 3.459805D+00 MO Center= 1.7D-01, -3.2D-02, 1.9D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.289535 5 C s 252 -7.887499 10 C s 196 5.583866 8 C py 97 -5.254389 4 C s 484 -4.972099 18 O s 225 -4.598458 9 C py 488 4.328227 18 O s 397 4.258265 15 O s 223 3.994096 9 C s 459 -3.582982 17 O s Vector 373 Occ=0.000000D+00 E= 3.481679D+00 MO Center= 1.2D-01, 3.3D-02, -1.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.830391 15 O s 194 -7.715735 8 C s 281 7.716320 11 C s 252 -7.122843 10 C s 430 5.653204 16 N s 225 -5.621969 9 C py 223 4.947236 9 C s 165 4.614916 7 C s 253 3.916842 10 C px 196 3.800040 8 C py Vector 374 Occ=0.000000D+00 E= 3.485711D+00 MO Center= -6.0D-02, 2.6D-01, -2.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.930002 5 C s 223 4.316740 9 C s 97 -4.009401 4 C s 99 -3.720750 4 C py 397 3.723480 15 O s 252 -3.548217 10 C s 224 -3.252096 9 C px 430 -3.060251 16 N s 195 -2.832498 8 C px 10 2.723160 1 O s Vector 375 Occ=0.000000D+00 E= 3.510976D+00 MO Center= -5.4D-01, -2.3D-01, -5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.220828 16 N s 196 -4.607805 8 C py 426 4.368702 16 N s 397 -4.259331 15 O s 97 -4.030631 4 C s 126 -3.783969 5 C s 488 -3.311925 18 O s 43 3.014426 2 N s 484 2.957991 18 O s 225 2.888661 9 C py Vector 376 Occ=0.000000D+00 E= 3.537110D+00 MO Center= 3.5D-02, 2.0D-01, 9.7D-04, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.527469 2 N s 314 4.293657 12 N s 281 -4.218302 11 C s 252 -2.960698 10 C s 126 2.834439 5 C s 224 2.786753 9 C px 195 2.570335 8 C px 223 2.427222 9 C s 254 -2.220111 10 C py 401 -1.978533 15 O s Vector 377 Occ=0.000000D+00 E= 3.557199D+00 MO Center= -2.8D-01, -8.9D-02, -5.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 9.165228 7 C s 169 9.008827 7 C s 223 8.304323 9 C s 126 -7.153449 5 C s 281 5.902189 11 C s 252 -4.515651 10 C s 130 -4.334163 5 C s 43 4.136238 2 N s 194 -3.749999 8 C s 397 3.747687 15 O s Vector 378 Occ=0.000000D+00 E= 3.571105D+00 MO Center= -1.5D-01, -3.4D-01, -5.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.752757 5 C s 97 -8.776524 4 C s 169 -8.532598 7 C s 252 -7.842563 10 C s 281 6.770620 11 C s 165 -5.919735 7 C s 283 5.500040 11 C py 223 5.335934 9 C s 253 5.305229 10 C px 194 -4.876849 8 C s Vector 379 Occ=0.000000D+00 E= 3.599042D+00 MO Center= 2.6D-01, -1.9D-01, 2.2D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -8.877128 10 C s 126 8.155120 5 C s 43 -4.558790 2 N s 281 4.191955 11 C s 99 -3.865474 4 C py 283 3.835718 11 C py 224 2.845551 9 C px 195 2.785174 8 C px 39 -2.596938 2 N s 248 2.566185 10 C s Vector 380 Occ=0.000000D+00 E= 3.615219D+00 MO Center= -2.5D-01, -2.3D-02, -6.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.104524 5 C s 169 -6.130233 7 C s 430 -5.858845 16 N s 127 3.584543 5 C px 165 -3.168164 7 C s 133 -3.145919 5 C pz 130 2.973375 5 C s 43 -2.905493 2 N s 196 2.893772 8 C py 161 2.562527 7 C s Vector 381 Occ=0.000000D+00 E= 3.641383D+00 MO Center= 4.7D-01, -1.5D-01, 9.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 9.195490 10 C s 126 -7.610413 5 C s 169 4.230199 7 C s 225 4.173065 9 C py 281 -3.966760 11 C s 43 3.395566 2 N s 165 3.172281 7 C s 253 -2.977972 10 C px 196 -2.794728 8 C py 14 -2.704934 1 O s Vector 382 Occ=0.000000D+00 E= 3.650233D+00 MO Center= 1.2D-01, 1.3D-01, -1.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.384964 10 C s 97 4.237568 4 C s 194 -3.754066 8 C s 128 3.532426 5 C py 430 3.195946 16 N s 126 -3.008134 5 C s 99 2.943729 4 C py 283 -2.589461 11 C py 98 -2.524302 4 C px 165 -2.221868 7 C s Vector 383 Occ=0.000000D+00 E= 3.660799D+00 MO Center= 4.6D-02, 2.1D-01, -1.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.115421 5 C s 430 3.831941 16 N s 194 -3.579837 8 C s 98 2.577641 4 C px 223 -2.511520 9 C s 195 2.283665 8 C px 196 2.162218 8 C py 455 2.121681 17 O s 190 1.853330 8 C s 427 -1.847672 16 N px Vector 384 Occ=0.000000D+00 E= 3.679388D+00 MO Center= -3.8D-01, 3.6D-02, -7.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 4.431886 5 C px 169 4.422695 7 C s 223 4.134617 9 C s 165 3.972245 7 C s 314 -3.775340 12 N s 39 -3.599402 2 N s 99 -3.580835 4 C py 97 -3.306635 4 C s 281 3.120622 11 C s 147 2.961090 6 H s Vector 385 Occ=0.000000D+00 E= 3.695317D+00 MO Center= -4.5D-01, 6.2D-02, -4.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.907300 5 C s 397 2.622565 15 O s 98 2.322313 4 C px 426 2.303848 16 N s 253 1.979743 10 C px 314 -1.964391 12 N s 283 1.843267 11 C py 131 -1.646624 5 C px 127 -1.582463 5 C px 225 -1.585183 9 C py Vector 386 Occ=0.000000D+00 E= 3.706023D+00 MO Center= -5.0D-01, -2.2D-01, -8.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 4.272593 8 C py 43 3.217674 2 N s 169 3.147939 7 C s 225 -2.870140 9 C py 99 2.805587 4 C py 426 -2.586130 16 N s 98 -2.518752 4 C px 283 -2.493019 11 C py 165 2.428688 7 C s 14 -2.182341 1 O s Vector 387 Occ=0.000000D+00 E= 3.729139D+00 MO Center= -4.3D-01, 2.5D-02, -4.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.774077 4 C s 165 -4.131320 7 C s 281 -3.970906 11 C s 126 -3.359458 5 C s 282 2.952294 11 C px 252 2.907165 10 C s 195 -2.886168 8 C px 129 -2.857633 5 C pz 225 2.568577 9 C py 253 -2.451650 10 C px Vector 388 Occ=0.000000D+00 E= 3.735654D+00 MO Center= -8.3D-02, -1.4D-01, -2.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 6.108018 7 C s 165 5.327913 7 C s 127 3.513158 5 C px 147 3.440252 6 H s 126 3.238695 5 C s 223 -3.214907 9 C s 129 2.910764 5 C pz 130 -2.680775 5 C s 430 2.233027 16 N s 133 2.209428 5 C pz Vector 389 Occ=0.000000D+00 E= 3.751533D+00 MO Center= -2.9D-01, -6.8D-02, -8.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.125863 8 C s 126 -6.321767 5 C s 127 -3.824734 5 C px 97 3.743916 4 C s 252 3.043883 10 C s 430 -2.941909 16 N s 515 -2.517220 20 H s 196 -2.457241 8 C py 488 2.423871 18 O s 166 2.167202 7 C px Vector 390 Occ=0.000000D+00 E= 3.776787D+00 MO Center= -1.5D-01, -2.1D-01, -2.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 5.235085 4 C px 128 -4.932735 5 C py 223 4.344802 9 C s 195 -3.846371 8 C px 283 3.015380 11 C py 282 2.994015 11 C px 224 -2.728869 9 C px 196 -2.610525 8 C py 99 -2.429799 4 C py 252 -2.438500 10 C s Vector 391 Occ=0.000000D+00 E= 3.790326D+00 MO Center= -3.3D-01, -3.7D-01, -8.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 2.283989 5 C px 166 -2.091424 7 C px 72 -2.000167 3 O s 43 1.716988 2 N s 14 1.695973 1 O s 282 1.636462 11 C px 254 1.538066 10 C py 314 -1.533185 12 N s 45 1.484130 2 N py 515 1.365695 20 H s Vector 392 Occ=0.000000D+00 E= 3.798415D+00 MO Center= -7.4D-01, -4.6D-02, -1.2D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 4.590962 5 C py 223 -4.207189 9 C s 281 4.203056 11 C s 195 3.461465 8 C px 484 -3.026087 18 O s 426 2.346017 16 N s 180 2.324798 7 C dxy 167 -2.252560 7 C py 43 -2.121563 2 N s 98 -2.128830 4 C px Vector 393 Occ=0.000000D+00 E= 3.807044D+00 MO Center= -4.8D-01, -2.8D-01, -6.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -4.664073 10 C s 126 4.254705 5 C s 397 3.020328 15 O s 225 -2.893892 9 C py 194 -2.646749 8 C s 253 2.539444 10 C px 195 2.444426 8 C px 68 -2.330722 3 O s 144 2.198817 5 C dyz 223 2.200062 9 C s Vector 394 Occ=0.000000D+00 E= 3.818622D+00 MO Center= -5.2D-01, 1.4D-01, -3.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.082501 9 C s 169 2.905591 7 C s 128 -2.754786 5 C py 98 2.183130 4 C px 97 -2.104132 4 C s 126 1.963487 5 C s 127 1.899678 5 C px 253 1.886107 10 C px 140 -1.757206 5 C dxx 133 1.695749 5 C pz Vector 395 Occ=0.000000D+00 E= 3.836554D+00 MO Center= -5.8D-01, 5.6D-02, -5.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.722782 9 C s 195 -3.780745 8 C px 194 -3.702468 8 C s 224 -2.891957 9 C px 97 2.876403 4 C s 128 2.500544 5 C py 196 2.380988 8 C py 535 2.280426 22 H s 225 -2.163704 9 C py 426 -2.038117 16 N s Vector 396 Occ=0.000000D+00 E= 3.849318D+00 MO Center= -4.6D-01, -2.8D-01, -5.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.696856 4 C s 126 -5.017101 5 C s 194 -3.965892 8 C s 281 -3.629875 11 C s 128 3.422960 5 C py 99 2.742168 4 C py 223 2.635754 9 C s 525 2.629820 21 H s 282 2.225482 11 C px 535 -2.224998 22 H s Vector 397 Occ=0.000000D+00 E= 3.873691D+00 MO Center= -5.2D-02, 5.2D-02, -2.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.840959 11 C s 194 3.131981 8 C s 459 2.981444 17 O s 430 -2.829524 16 N s 252 -2.736194 10 C s 254 2.551935 10 C py 397 2.367756 15 O s 535 -2.169974 22 H s 141 1.964805 5 C dxy 505 1.960232 19 H s Vector 398 Occ=0.000000D+00 E= 3.905842D+00 MO Center= -1.9D-01, 6.4D-01, -2.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.564430 9 C s 252 -7.706619 10 C s 225 -6.019760 9 C py 194 -5.609197 8 C s 397 4.580952 15 O s 126 4.390484 5 C s 253 3.444739 10 C px 169 3.009293 7 C s 196 2.829140 8 C py 430 -2.744306 16 N s Vector 399 Occ=0.000000D+00 E= 3.915425D+00 MO Center= -3.7D-01, -3.4D-01, -3.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.158612 5 C s 97 -3.615278 4 C s 281 3.347046 11 C s 223 -3.016256 9 C s 314 2.796598 12 N s 238 2.687923 9 C dxy 397 -2.590226 15 O s 252 -2.516201 10 C s 122 -2.402271 5 C s 225 2.187051 9 C py Vector 400 Occ=0.000000D+00 E= 3.932166D+00 MO Center= -9.7D-01, -1.1D-01, -4.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.166883 5 C s 194 -9.948057 8 C s 97 -8.121578 4 C s 169 -5.373600 7 C s 223 5.312483 9 C s 252 -4.005916 10 C s 165 3.654127 7 C s 196 3.407905 8 C py 129 3.374932 5 C pz 99 -3.302128 4 C py Vector 401 Occ=0.000000D+00 E= 3.952274D+00 MO Center= -6.9D-01, 9.0D-02, -2.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.774976 9 C s 195 -2.947324 8 C px 426 -2.804146 16 N s 225 -2.745907 9 C py 169 2.545650 7 C s 314 -2.313533 12 N s 201 2.105617 8 C pz 98 1.716860 4 C px 254 -1.719292 10 C py 397 1.695506 15 O s Vector 402 Occ=0.000000D+00 E= 3.962754D+00 MO Center= -5.7D-01, 4.3D-01, -2.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.669164 4 C s 126 -4.715504 5 C s 194 4.198608 8 C s 169 3.583926 7 C s 133 2.760992 5 C pz 131 -2.304132 5 C px 281 -2.232202 11 C s 208 -2.069909 8 C dxx 142 -2.054335 5 C dxz 223 -1.973931 9 C s Vector 403 Occ=0.000000D+00 E= 3.979952D+00 MO Center= -2.1D-01, 1.3D+00, 6.6D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.052301 8 C s 223 -3.934614 9 C s 252 3.267487 10 C s 126 -2.997946 5 C s 314 2.094986 12 N s 128 -2.013084 5 C py 225 1.780913 9 C py 253 -1.464213 10 C px 195 -1.444117 8 C px 111 -1.433832 4 C dxx Vector 404 Occ=0.000000D+00 E= 4.002045D+00 MO Center= -4.5D-01, -7.8D-02, -4.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.249283 4 C s 126 -9.667735 5 C s 194 8.603104 8 C s 223 -8.251464 9 C s 252 7.824384 10 C s 281 -6.063919 11 C s 169 5.666402 7 C s 225 3.856976 9 C py 196 -3.332266 8 C py 195 2.970559 8 C px Vector 405 Occ=0.000000D+00 E= 4.020802D+00 MO Center= -1.3D+00, 5.7D-02, -2.3D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.854669 11 C s 132 3.479246 5 C py 195 3.073973 8 C px 128 2.821129 5 C py 126 2.612810 5 C s 98 -2.360354 4 C px 430 -2.300069 16 N s 39 -2.035538 2 N s 97 -2.014221 4 C s 252 -1.769765 10 C s Vector 406 Occ=0.000000D+00 E= 4.036621D+00 MO Center= 4.6D-02, 2.1D-01, -2.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.484695 8 C s 223 -9.959138 9 C s 126 -9.612773 5 C s 252 7.556937 10 C s 97 6.089484 4 C s 112 3.794065 4 C dxy 269 -3.350458 10 C dyy 281 -3.351210 11 C s 296 3.327083 11 C dxy 253 -3.131655 10 C px Vector 407 Occ=0.000000D+00 E= 4.036937D+00 MO Center= -5.1D-01, -8.0D-02, -6.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.648956 8 C s 225 3.500902 9 C py 223 -3.354230 9 C s 397 -3.118451 15 O s 238 2.717612 9 C dxy 165 -2.692651 7 C s 269 2.540338 10 C dyy 296 -2.412731 11 C dxy 196 -2.372673 8 C py 122 -2.240093 5 C s Vector 408 Occ=0.000000D+00 E= 4.065236D+00 MO Center= -1.5D-01, 6.2D-02, -2.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 3.310266 9 C py 281 -3.238388 11 C s 252 2.864600 10 C s 209 -2.839672 8 C dxy 212 -2.602839 8 C dyz 97 2.498507 4 C s 112 -2.506313 4 C dxy 238 -2.329307 9 C dxy 253 -1.879574 10 C px 196 -1.838046 8 C py Vector 409 Occ=0.000000D+00 E= 4.097025D+00 MO Center= 1.3D-01, 1.3D-02, -2.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.891455 11 C s 238 3.433408 9 C dxy 254 2.899009 10 C py 252 -2.750674 10 C s 397 -2.334405 15 O s 283 2.023490 11 C py 194 -1.972411 8 C s 97 -1.874903 4 C s 241 1.786012 9 C dyz 277 -1.686256 11 C s Vector 410 Occ=0.000000D+00 E= 4.119151D+00 MO Center= 1.1D+00, -1.7D+00, 2.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.010689 5 C s 165 1.468436 7 C s 281 -1.312042 11 C s 97 -1.262028 4 C s 43 1.237297 2 N s 127 1.214720 5 C px 314 1.133435 12 N s 99 -1.114924 4 C py 426 -1.087853 16 N s 254 -1.073403 10 C py Vector 411 Occ=0.000000D+00 E= 4.151666D+00 MO Center= -3.0D-01, -7.0D-02, -4.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.539242 11 C s 223 -3.285541 9 C s 98 -3.189379 4 C px 296 3.180073 11 C dxy 535 2.798521 22 H s 254 2.528066 10 C py 209 -2.505719 8 C dxy 238 -2.457378 9 C dxy 269 -2.373532 10 C dyy 127 2.313345 5 C px Vector 412 Occ=0.000000D+00 E= 4.184767D+00 MO Center= -1.3D+00, -1.7D-01, -1.7D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -3.944626 8 C s 97 3.912928 4 C s 223 3.797544 9 C s 195 -3.410247 8 C px 128 -2.646340 5 C py 224 -2.577828 9 C px 281 -2.418999 11 C s 126 -1.815088 5 C s 144 -1.772245 5 C dyz 197 -1.550698 8 C pz Vector 413 Occ=0.000000D+00 E= 4.199136D+00 MO Center= 1.1D+00, -6.3D-02, 4.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 3.507216 10 C dxy 194 -2.924489 8 C s 93 -2.850922 4 C s 401 2.819690 15 O s 281 2.597844 11 C s 546 -2.299548 23 H s 111 -2.165322 4 C dxx 295 2.106447 11 C dxx 297 1.949598 11 C dxz 296 1.810427 11 C dxy Vector 414 Occ=0.000000D+00 E= 4.221916D+00 MO Center= -1.2D-01, -1.0D-01, -2.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.393017 9 C s 126 -7.399597 5 C s 195 -4.646820 8 C px 281 4.645503 11 C s 194 -4.592547 8 C s 224 -4.118286 9 C px 98 -3.825341 4 C px 112 3.105017 4 C dxy 122 2.538940 5 C s 296 2.464209 11 C dxy Vector 415 Occ=0.000000D+00 E= 4.253701D+00 MO Center= 8.1D-02, -1.4D-01, -1.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.848232 11 C s 252 -8.040646 10 C s 277 -5.776594 11 C s 223 4.640938 9 C s 269 3.949072 10 C dyy 248 3.573227 10 C s 298 -3.576775 11 C dyy 295 -3.498967 11 C dxx 237 -3.155063 9 C dxx 219 -3.067124 9 C s Vector 416 Occ=0.000000D+00 E= 4.264876D+00 MO Center= -4.9D-01, -2.2D-02, -1.3D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.597951 5 C s 535 3.713265 22 H s 223 -3.670330 9 C s 296 3.552268 11 C dxy 281 -3.127178 11 C s 252 2.821978 10 C s 298 -2.627850 11 C dyy 122 -2.386417 5 C s 147 2.181520 6 H s 140 -2.001501 5 C dxx Vector 417 Occ=0.000000D+00 E= 4.274995D+00 MO Center= -4.7D-01, -6.9D-02, -1.6D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.568635 5 C s 196 2.416512 8 C py 426 -2.300681 16 N s 281 2.016511 11 C s 252 -1.911528 10 C s 254 1.678595 10 C py 208 -1.666197 8 C dxx 167 -1.548078 7 C py 427 -1.536689 16 N px 455 1.492785 17 O s Vector 418 Occ=0.000000D+00 E= 4.291592D+00 MO Center= -1.4D+00, 1.1D-01, -2.2D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.163097 7 C s 430 2.778231 16 N s 43 2.447213 2 N s 130 -1.984643 5 C s 252 -1.987352 10 C s 131 -1.790274 5 C px 165 1.700848 7 C s 194 -1.669565 8 C s 126 1.650750 5 C s 166 1.651381 7 C px Vector 419 Occ=0.000000D+00 E= 4.312914D+00 MO Center= -3.8D-01, -2.1D-01, -7.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 3.492904 10 C py 209 3.418776 8 C dxy 535 2.890691 22 H s 296 2.721979 11 C dxy 128 -2.570278 5 C py 282 2.191458 11 C px 281 2.044055 11 C s 298 -1.994003 11 C dyy 97 1.913085 4 C s 196 -1.889906 8 C py Vector 420 Occ=0.000000D+00 E= 4.323625D+00 MO Center= -2.1D-01, -7.9D-02, -7.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.750184 10 C s 126 -3.571598 5 C s 194 -3.413395 8 C s 535 3.226010 22 H s 296 2.777579 11 C dxy 127 -2.505314 5 C px 99 2.082755 4 C py 223 1.980244 9 C s 224 -1.881850 9 C px 298 -1.859623 11 C dyy Vector 421 Occ=0.000000D+00 E= 4.353284D+00 MO Center= -3.2D-01, -1.8D-01, -3.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.070251 4 C s 281 -6.413332 11 C s 401 -2.015929 15 O s 426 1.987157 16 N s 397 -1.946736 15 O s 224 1.849467 9 C px 223 1.771838 9 C s 238 1.695249 9 C dxy 430 1.574508 16 N s 254 -1.564291 10 C py Vector 422 Occ=0.000000D+00 E= 4.372744D+00 MO Center= -6.9D-01, -5.2D-01, -4.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 11.103196 10 C s 223 -8.527701 9 C s 194 8.414903 8 C s 281 -7.441418 11 C s 126 -7.032222 5 C s 97 5.440856 4 C s 283 -3.956036 11 C py 99 3.754793 4 C py 225 3.617586 9 C py 196 -3.507012 8 C py Vector 423 Occ=0.000000D+00 E= 4.404240D+00 MO Center= 4.4D-01, 1.5D+00, 4.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.648558 10 C s 546 -3.931648 23 H s 224 -2.818257 9 C px 225 2.806094 9 C py 401 2.733095 15 O s 194 -2.581352 8 C s 223 -2.542743 9 C s 254 2.523760 10 C py 281 -2.531299 11 C s 97 2.348450 4 C s Vector 424 Occ=0.000000D+00 E= 4.418927D+00 MO Center= -2.3D-01, -2.1D-01, -3.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.953229 5 C s 194 -4.518789 8 C s 97 -3.600874 4 C s 223 3.327358 9 C s 281 2.923079 11 C s 128 2.390819 5 C py 196 2.212364 8 C py 98 -2.194035 4 C px 282 -2.067586 11 C px 169 2.008246 7 C s Vector 425 Occ=0.000000D+00 E= 4.451743D+00 MO Center= -4.6D-01, 4.3D-01, -8.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.841437 5 C s 97 5.416194 4 C s 546 3.334610 23 H s 128 3.159178 5 C py 99 3.065915 4 C py 165 -2.777142 7 C s 401 -2.423723 15 O s 195 2.240452 8 C px 224 2.203237 9 C px 127 -2.185821 5 C px Vector 426 Occ=0.000000D+00 E= 4.463699D+00 MO Center= -3.3D-01, 4.3D-01, -3.6D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.428198 4 C s 281 -4.217025 11 C s 223 -2.955066 9 C s 252 2.911346 10 C s 129 -2.538111 5 C pz 194 2.470298 8 C s 269 2.357660 10 C dyy 99 2.243527 4 C py 128 2.133184 5 C py 127 -1.797626 5 C px Vector 427 Occ=0.000000D+00 E= 4.491678D+00 MO Center= -5.9D-01, 3.3D-01, -1.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.658443 8 C s 128 -6.741706 5 C py 196 -4.431236 8 C py 97 -4.052771 4 C s 223 -3.799605 9 C s 225 3.761212 9 C py 98 2.953503 4 C px 99 -2.804140 4 C py 252 2.631285 10 C s 296 -2.227268 11 C dxy Vector 428 Occ=0.000000D+00 E= 4.512682D+00 MO Center= 1.4D+00, 5.2D-01, 6.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 5.710367 8 C s 223 -4.806301 9 C s 252 4.143781 10 C s 224 3.835572 9 C px 254 -3.144742 10 C py 283 -3.030836 11 C py 281 -2.999965 11 C s 267 2.643015 10 C dxy 126 -2.515701 5 C s 546 2.473336 23 H s Vector 429 Occ=0.000000D+00 E= 4.544434D+00 MO Center= -1.3D+00, 6.4D-01, -2.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.367777 5 C s 97 -5.636012 4 C s 196 5.576592 8 C py 252 -4.715962 10 C s 224 4.315847 9 C px 195 4.085376 8 C px 194 -3.773156 8 C s 127 3.699560 5 C px 122 -3.450709 5 C s 225 -3.337256 9 C py Vector 430 Occ=0.000000D+00 E= 4.603537D+00 MO Center= -4.5D-01, 5.6D-02, -1.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.773794 5 C s 98 4.631570 4 C px 238 4.528588 9 C dxy 194 -4.424309 8 C s 224 -4.395250 9 C px 128 -4.336201 5 C py 223 4.305236 9 C s 254 4.073528 10 C py 282 3.276040 11 C px 195 -3.228531 8 C px Vector 431 Occ=0.000000D+00 E= 4.634407D+00 MO Center= -2.4D-01, -8.1D-01, -3.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.556365 4 C s 223 -3.485294 9 C s 282 3.343951 11 C px 281 -3.036207 11 C s 98 2.709456 4 C px 254 2.537411 10 C py 430 -2.456282 16 N s 43 -2.144737 2 N s 72 2.096782 3 O s 93 -2.039960 4 C s Vector 432 Occ=0.000000D+00 E= 4.655566D+00 MO Center= -2.9D-01, -6.8D-01, -1.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.319470 4 C dxy 238 -3.426085 9 C dxy 269 -3.349403 10 C dyy 194 -3.299748 8 C s 282 3.068139 11 C px 209 -3.017788 8 C dxy 254 3.032172 10 C py 296 3.008076 11 C dxy 248 -2.870327 10 C s 122 2.597631 5 C s Vector 433 Occ=0.000000D+00 E= 4.721802D+00 MO Center= -2.6D-01, 1.2D-01, -5.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.196300 5 C s 281 5.530949 11 C s 194 -4.960265 8 C s 252 -4.842706 10 C s 397 3.527442 15 O s 296 -3.472120 11 C dxy 225 -3.035429 9 C py 209 2.671436 8 C dxy 99 -2.600784 4 C py 224 -2.611192 9 C px Vector 434 Occ=0.000000D+00 E= 4.785594D+00 MO Center= -8.5D-01, -1.2D-01, -1.0D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.338872 5 C s 296 -4.434374 11 C dxy 194 -4.138196 8 C s 281 4.063011 11 C s 97 -3.334894 4 C s 209 3.273630 8 C dxy 238 3.252221 9 C dxy 269 3.123919 10 C dyy 252 -2.977493 10 C s 112 -2.683715 4 C dxy Vector 435 Occ=0.000000D+00 E= 4.855267D+00 MO Center= 5.2D-01, 5.2D-01, 3.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.600157 5 C s 535 3.726340 22 H s 426 -2.949730 16 N s 298 -2.829353 11 C dyy 281 -2.515740 11 C s 266 2.493113 10 C dxx 430 2.242108 16 N s 122 -2.230432 5 C s 296 2.210185 11 C dxy 190 2.166040 8 C s Vector 436 Occ=0.000000D+00 E= 4.886564D+00 MO Center= -8.9D-01, -1.5D+00, -3.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.145941 2 N s 535 -2.608006 22 H s 114 -2.533923 4 C dyy 43 -2.021012 2 N s 298 1.996925 11 C dyy 41 1.852792 2 N py 296 -1.833382 11 C dxy 93 -1.799097 4 C s 277 1.635878 11 C s 111 -1.576230 4 C dxx Vector 437 Occ=0.000000D+00 E= 4.903883D+00 MO Center= 1.1D+00, 4.1D-01, 5.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -3.422680 16 N s 310 3.392124 12 N s 126 3.143317 5 C s 196 1.899684 8 C py 266 -1.754443 10 C dxx 39 -1.518827 2 N s 328 -1.506395 12 N dyz 252 -1.496799 10 C s 268 -1.405438 10 C dxz 122 -1.279046 5 C s Vector 438 Occ=0.000000D+00 E= 4.997493D+00 MO Center= -7.4D-01, -1.9D+00, -3.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.566979 5 C s 252 -2.397690 10 C s 194 -2.340572 8 C s 97 -1.938194 4 C s 253 1.623206 10 C px 225 -1.521732 9 C py 169 -1.505809 7 C s 223 1.435524 9 C s 281 1.342806 11 C s 310 -1.327826 12 N s Vector 439 Occ=0.000000D+00 E= 5.006650D+00 MO Center= 9.6D-01, -3.7D-03, 4.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -4.310422 11 C s 97 4.013774 4 C s 223 -3.962078 9 C s 252 3.807532 10 C s 253 -3.281380 10 C px 310 3.194259 12 N s 282 2.211522 11 C px 225 2.190570 9 C py 98 1.842705 4 C px 426 1.816946 16 N s Vector 440 Occ=0.000000D+00 E= 5.015407D+00 MO Center= -3.9D-01, 1.2D+00, 1.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.794253 11 C s 98 -2.183703 4 C px 310 -2.145638 12 N s 126 -1.833102 5 C s 282 -1.533935 11 C px 426 1.478903 16 N s 196 -1.377628 8 C py 223 1.381863 9 C s 253 1.313626 10 C px 436 1.289027 16 N dxz Vector 441 Occ=0.000000D+00 E= 5.025394D+00 MO Center= -9.7D-01, -1.8D+00, -5.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.295879 11 C s 223 1.973950 9 C s 51 -1.634463 2 N dyz 57 1.507532 2 N dyz 252 -1.473866 10 C s 98 -1.348335 4 C px 100 -1.032929 4 C pz 253 1.023660 10 C px 169 -0.979916 7 C s 282 -0.974768 11 C px Vector 442 Occ=0.000000D+00 E= 5.039163D+00 MO Center= -1.2D+00, 1.3D+00, -6.5D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 438 1.461808 16 N dyz 444 -1.359065 16 N dyz 126 -1.244159 5 C s 39 1.005997 2 N s 132 -0.785652 5 C py 281 0.779688 11 C s 210 0.731039 8 C dxz 51 0.682588 2 N dyz 430 0.665714 16 N s 57 -0.653722 2 N dyz Vector 443 Occ=0.000000D+00 E= 5.072455D+00 MO Center= 2.5D+00, -3.0D-02, 9.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.278716 11 C s 254 5.107716 10 C py 223 -3.697722 9 C s 224 -2.702052 9 C px 283 2.520764 11 C py 99 -1.704276 4 C py 225 1.447566 9 C py 282 1.397821 11 C px 319 -1.229667 12 N dxy 97 -1.222001 4 C s Vector 444 Occ=0.000000D+00 E= 5.114941D+00 MO Center= 9.4D-01, -9.9D-02, 4.2D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 3.663683 11 C dxy 39 2.842297 2 N s 535 2.821074 22 H s 426 2.728699 16 N s 126 -2.710003 5 C s 223 -2.712081 9 C s 281 -2.448828 11 C s 252 2.352531 10 C s 257 2.336530 10 C px 112 2.281884 4 C dxy Vector 445 Occ=0.000000D+00 E= 5.115968D+00 MO Center= 2.8D+00, -1.6D-04, 1.1D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.908014 9 C s 343 2.422628 13 O s 372 -2.312339 14 O s 316 -1.809406 12 N py 317 1.794030 12 N pz 281 -1.520636 11 C s 195 -1.481832 8 C px 194 -1.367389 8 C s 104 1.263244 4 C pz 326 -1.207814 12 N dxz Vector 446 Occ=0.000000D+00 E= 5.139734D+00 MO Center= -1.9D-01, 2.1D+00, 4.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 1.518716 16 N s 200 -1.283725 8 C py 454 -1.198592 17 O pz 459 -1.039520 17 O s 223 -0.970142 9 C s 450 0.966203 17 O pz 43 -0.864057 2 N s 133 -0.789928 5 C pz 458 0.769378 17 O pz 432 0.756401 16 N py Vector 447 Occ=0.000000D+00 E= 5.147658D+00 MO Center= 7.4D-01, -1.9D+00, 2.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 1.389103 8 C px 133 1.228049 5 C pz 223 -1.183724 9 C s 169 1.071952 7 C s 9 1.019005 1 O pz 228 -0.868302 9 C px 316 -0.871765 12 N py 14 0.849952 1 O s 5 -0.822857 1 O pz 430 0.778641 16 N s Vector 448 Occ=0.000000D+00 E= 5.156687D+00 MO Center= -1.5D-01, -1.1D+00, -7.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.775320 5 C s 44 -1.654860 2 N px 14 1.628258 1 O s 72 -1.482320 3 O s 257 1.327406 10 C px 316 -1.192078 12 N py 287 -1.082804 11 C py 372 -1.080747 14 O s 343 1.068541 13 O s 9 -0.913896 1 O pz Vector 449 Occ=0.000000D+00 E= 5.163882D+00 MO Center= -5.0D-01, 1.5D-01, 5.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 1.555691 3 O s 44 1.464838 2 N px 14 -1.345045 1 O s 128 1.259812 5 C py 254 -1.061262 10 C py 259 -1.053381 10 C pz 169 1.034372 7 C s 98 -0.945874 4 C px 201 -0.909014 8 C pz 230 0.911142 9 C pz Vector 450 Occ=0.000000D+00 E= 5.173037D+00 MO Center= 5.3D-01, -1.4D+00, 3.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.107386 5 C s 257 2.491349 10 C px 112 -1.856617 4 C dxy 430 -1.841628 16 N s 296 -1.786272 11 C dxy 102 1.642143 4 C px 287 -1.649208 11 C py 459 1.539532 17 O s 44 -1.498446 2 N px 104 1.482739 4 C pz Vector 451 Occ=0.000000D+00 E= 5.178748D+00 MO Center= -5.1D-01, 6.1D-01, -2.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.213942 11 C s 169 -2.009725 7 C s 112 -1.635128 4 C dxy 39 -1.397568 2 N s 98 -1.384044 4 C px 165 -1.308552 7 C s 128 1.272539 5 C py 259 1.149984 10 C pz 133 -1.132979 5 C pz 230 -1.108782 9 C pz Vector 452 Occ=0.000000D+00 E= 5.183419D+00 MO Center= 5.0D-02, -4.3D-01, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.965111 11 C s 314 2.689693 12 N s 257 -2.300881 10 C px 253 2.211085 10 C px 194 -2.178657 8 C s 98 -1.725285 4 C px 97 -1.557590 4 C s 310 -1.525389 12 N s 282 -1.468992 11 C px 430 1.445431 16 N s Vector 453 Occ=0.000000D+00 E= 5.190681D+00 MO Center= 1.4D+00, 1.2D+00, 6.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 4.176419 12 N s 257 -2.902661 10 C px 259 -2.047812 10 C pz 372 -1.856276 14 O s 230 1.813060 9 C pz 201 -1.376042 8 C pz 194 -1.202657 8 C s 228 1.147039 9 C px 165 1.106703 7 C s 133 1.047746 5 C pz Vector 454 Occ=0.000000D+00 E= 5.206223D+00 MO Center= -6.9D-01, -3.3D-02, -4.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 2.228979 7 C s 426 -1.670906 16 N s 130 -1.337710 5 C s 165 -1.311729 7 C s 296 1.303440 11 C dxy 314 1.252252 12 N s 99 1.216754 4 C py 257 -1.222223 10 C px 142 -1.039781 5 C dxz 237 1.021450 9 C dxx Vector 455 Occ=0.000000D+00 E= 5.218103D+00 MO Center= -1.3D+00, -3.9D-02, -7.9D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 3.573853 16 N s 257 3.228252 10 C px 488 -3.175716 18 O s 199 3.104281 8 C px 431 -2.821308 16 N px 102 2.671794 4 C px 43 2.607806 2 N s 72 -2.593233 3 O s 44 -2.269348 2 N px 426 -2.202352 16 N s Vector 456 Occ=0.000000D+00 E= 5.222276D+00 MO Center= -1.4D+00, -6.0D-01, -1.2D+00, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.728117 2 N s 72 -3.500034 3 O s 430 -2.952182 16 N s 132 2.815048 5 C py 488 2.533338 18 O s 44 -2.325993 2 N px 194 2.216282 8 C s 112 1.930560 4 C dxy 102 1.919108 4 C px 296 1.745256 11 C dxy Vector 457 Occ=0.000000D+00 E= 5.228040D+00 MO Center= 3.9D-02, -1.3D-01, -2.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 4.067648 16 N s 39 -3.298361 2 N s 97 2.838755 4 C s 169 2.711660 7 C s 314 -2.247496 12 N s 250 -2.226325 10 C py 267 2.204347 10 C dxy 238 -2.101639 9 C dxy 209 -1.939101 8 C dxy 128 1.878864 5 C py Vector 458 Occ=0.000000D+00 E= 5.235568D+00 MO Center= -1.7D-01, -2.2D+00, -2.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.062638 1 O s 126 -3.288847 5 C s 44 -2.551733 2 N px 45 2.498990 2 N py 43 -2.336022 2 N s 223 -2.139652 9 C s 72 -1.979297 3 O s 252 1.971702 10 C s 535 -1.908942 22 H s 132 1.702629 5 C py Vector 459 Occ=0.000000D+00 E= 5.259667D+00 MO Center= -7.1D-01, 2.3D+00, 3.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 5.281456 17 O s 314 3.737433 12 N s 432 -3.315205 16 N py 195 3.160896 8 C px 224 2.956618 9 C px 430 -2.940266 16 N s 431 -2.679835 16 N px 194 2.276899 8 C s 488 -2.256045 18 O s 43 -2.072414 2 N s Vector 460 Occ=0.000000D+00 E= 5.283667D+00 MO Center= -4.0D-01, 7.0D-01, -3.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.010822 12 N s 314 -3.941194 12 N s 430 3.638583 16 N s 488 -2.965438 18 O s 281 -2.727124 11 C s 253 -2.687172 10 C px 223 -2.651132 9 C s 372 2.012455 14 O s 431 -1.999040 16 N px 132 -1.786575 5 C py Vector 461 Occ=0.000000D+00 E= 5.290036D+00 MO Center= 2.0D-01, -4.2D-01, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.527074 12 N s 314 -4.392300 12 N s 43 3.735274 2 N s 223 -3.608635 9 C s 253 -2.796966 10 C px 430 -2.795237 16 N s 194 2.518445 8 C s 126 -2.233523 5 C s 224 2.192136 9 C px 252 2.125423 10 C s Vector 462 Occ=0.000000D+00 E= 5.326398D+00 MO Center= -8.6D-01, -8.1D-01, -5.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.651421 5 C s 43 4.034684 2 N s 72 -2.810850 3 O s 314 2.600976 12 N s 310 -2.333708 12 N s 39 -2.238315 2 N s 122 -2.017574 5 C s 130 -2.014193 5 C s 140 -1.857851 5 C dxx 44 -1.799324 2 N px Vector 463 Occ=0.000000D+00 E= 5.419102D+00 MO Center= 2.5D+00, -1.0D-01, 9.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.663121 9 C s 325 -2.561015 12 N dxy 267 -2.393536 10 C dxy 39 -1.872814 2 N s 281 -1.850150 11 C s 326 1.438160 12 N dxz 254 -1.362837 10 C py 368 -1.274176 14 O s 328 -1.230363 12 N dyz 343 1.188202 13 O s Vector 464 Occ=0.000000D+00 E= 5.493925D+00 MO Center= -2.1D-01, -5.2D-01, 7.9D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.824705 2 N s 426 6.293280 16 N s 126 -5.329111 5 C s 99 2.641146 4 C py 314 2.301170 12 N s 196 -2.193548 8 C py 93 -2.123491 4 C s 277 2.054576 11 C s 122 1.997053 5 C s 310 -1.971629 12 N s Vector 465 Occ=0.000000D+00 E= 5.525549D+00 MO Center= -9.3D-01, 2.1D-01, -1.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 9.395069 16 N s 39 -7.410115 2 N s 223 -4.944227 9 C s 196 -3.922896 8 C py 225 3.322926 9 C py 281 3.323629 11 C s 99 -3.039635 4 C py 254 2.837281 10 C py 430 -2.555301 16 N s 195 2.374587 8 C px Vector 466 Occ=0.000000D+00 E= 5.617407D+00 MO Center= 6.9D-02, 2.4D-01, 2.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 3.852902 12 N s 196 2.534602 8 C py 169 -2.455747 7 C s 253 -2.293700 10 C px 430 -2.137110 16 N s 441 2.106746 16 N dxy 311 -2.017556 12 N px 209 -1.931426 8 C dxy 99 -1.905400 4 C py 248 -1.842603 10 C s Vector 467 Occ=0.000000D+00 E= 5.646029D+00 MO Center= 7.7D-01, -6.6D-01, 3.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 3.413401 12 N s 43 2.346825 2 N s 194 2.099087 8 C s 248 -2.071577 10 C s 54 2.022483 2 N dxy 169 2.017829 7 C s 269 -1.994649 10 C dyy 314 -1.934703 12 N s 39 -1.897904 2 N s 126 -1.716731 5 C s Vector 468 Occ=0.000000D+00 E= 5.649063D+00 MO Center= -1.1D+00, 2.8D-01, -1.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 2.692486 16 N dxy 54 2.342522 2 N dxy 430 -2.254485 16 N s 223 2.158118 9 C s 195 -1.963063 8 C px 196 1.885418 8 C py 310 -1.667212 12 N s 428 1.582012 16 N py 98 1.447087 4 C px 427 -1.387472 16 N px Vector 469 Occ=0.000000D+00 E= 5.685469D+00 MO Center= -8.4D-01, -3.6D-01, -9.5D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.543143 4 C dxy 209 2.886728 8 C dxy 97 -2.630853 4 C s 281 2.260208 11 C s 56 -1.918756 2 N dyy 41 -1.863159 2 N py 443 1.747183 16 N dyy 296 1.728523 11 C dxy 212 1.550563 8 C dyz 267 1.545901 10 C dxy Vector 470 Occ=0.000000D+00 E= 5.798347D+00 MO Center= -1.2D+00, -3.3D-01, -2.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.022576 5 C s 122 -3.521499 5 C s 112 -3.483637 4 C dxy 194 -3.282255 8 C s 296 -2.552981 11 C dxy 252 -2.253660 10 C s 211 2.184302 8 C dyy 238 2.175266 9 C dxy 140 -2.061932 5 C dxx 196 2.017045 8 C py Vector 471 Occ=0.000000D+00 E= 6.028858D+00 MO Center= 8.8D-01, 2.1D+00, 7.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.446833 10 C s 225 4.398813 9 C py 196 -3.996980 8 C py 281 -3.351416 11 C s 126 -3.312881 5 C s 194 3.170877 8 C s 223 -2.929389 9 C s 426 2.631009 16 N s 401 -2.574340 15 O s 253 -2.334774 10 C px Vector 472 Occ=0.000000D+00 E= 6.258854D+00 MO Center= 4.2D-02, 2.2D+00, 5.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.811621 8 C s 238 -2.339979 9 C dxy 224 2.192750 9 C px 252 2.149825 10 C s 223 -1.999549 9 C s 195 1.596315 8 C px 426 1.575694 16 N s 395 -1.538737 15 O py 196 -1.444745 8 C py 221 -1.353169 9 C py Vector 473 Occ=0.000000D+00 E= 6.302716D+00 MO Center= 2.9D+00, -7.9D-02, 1.2D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 2.647914 12 N s 306 -1.938287 12 N s 281 1.685804 11 C s 252 -1.615874 10 C s 223 1.475364 9 C s 329 -1.381003 12 N dzz 314 -1.349994 12 N s 327 -1.304863 12 N dyy 97 -1.279581 4 C s 194 -1.197915 8 C s Vector 474 Occ=0.000000D+00 E= 6.349812D+00 MO Center= -6.5D-01, 1.6D+00, 2.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 2.939417 8 C dxy 252 -2.492736 10 C s 238 2.351809 9 C dxy 430 -1.745057 16 N s 223 1.708832 9 C s 281 1.648252 11 C s 441 -1.591848 16 N dxy 210 1.501486 8 C dxz 194 -1.405247 8 C s 424 -1.396258 16 N py Vector 475 Occ=0.000000D+00 E= 6.391096D+00 MO Center= -1.0D+00, -2.0D+00, -3.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.053152 4 C dxy 39 -1.846792 2 N s 111 -1.823544 4 C dxx 238 -1.812955 9 C dxy 143 1.705034 5 C dyy 209 -1.643927 8 C dxy 53 1.561996 2 N dxx 277 1.552838 11 C s 43 1.508552 2 N s 113 -1.510639 4 C dxz Vector 476 Occ=0.000000D+00 E= 6.489798D+00 MO Center= -1.8D+00, 1.9D+00, -1.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.906912 16 N px 481 1.726933 18 O px 488 1.496673 18 O s 498 1.365231 18 O dxx 440 -1.352616 16 N dxx 459 -1.223323 17 O s 223 1.052763 9 C s 196 -0.919831 8 C py 477 -0.915759 18 O px 427 0.905768 16 N px Vector 477 Occ=0.000000D+00 E= 6.511233D+00 MO Center= 1.9D+00, -8.2D-01, 6.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 -1.535275 12 N pz 126 1.442220 5 C s 308 1.315852 12 N py 325 1.197360 12 N dxy 343 -1.146289 13 O s 313 -1.121241 12 N pz 372 1.098761 14 O s 98 1.051880 4 C px 386 -1.047958 14 O dyz 36 -1.033911 2 N px Vector 478 Occ=0.000000D+00 E= 6.514800D+00 MO Center= -8.8D-03, -1.9D+00, -1.6D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.535100 2 N px 98 -1.165751 4 C px 14 -1.153086 1 O s 54 -1.124958 2 N dxy 8 -1.095430 1 O py 72 1.057805 3 O s 40 1.015862 2 N px 65 1.017282 3 O px 37 -1.010554 2 N py 281 0.969126 11 C s Vector 479 Occ=0.000000D+00 E= 6.867657D+00 MO Center= 2.4D+00, -8.1D-01, 1.1D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.122199 5 C s 282 0.960561 11 C px 224 0.943615 9 C px 98 0.934685 4 C px 194 0.855258 8 C s 97 0.822681 4 C s 252 -0.826323 10 C s 281 -0.778512 11 C s 378 0.746990 14 O dxz 377 0.674184 14 O dxy Vector 480 Occ=0.000000D+00 E= 6.868726D+00 MO Center= -2.6D-02, -2.9D+00, 1.3D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.103893 1 O dxz 97 -0.877454 4 C s 22 0.743453 1 O dyz 223 0.738777 9 C s 195 -0.664546 8 C px 224 -0.576112 9 C px 194 -0.566464 8 C s 282 -0.545903 11 C px 26 -0.542578 1 O dxz 80 -0.516461 3 O dyz Vector 481 Occ=0.000000D+00 E= 6.877862D+00 MO Center= -6.6D-01, 2.7D+00, 4.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.233035 17 O dxz 169 -0.807818 7 C s 471 -0.612561 17 O dxz 407 0.593315 15 O dxz 194 -0.585827 8 C s 467 -0.547175 17 O dyz 496 0.530797 18 O dyz 409 -0.493207 15 O dyz 133 -0.490638 5 C pz 426 0.434951 16 N s Vector 482 Occ=0.000000D+00 E= 6.889470D+00 MO Center= 2.9D+00, 1.5D-01, 1.0D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.457252 9 C s 281 -1.121211 11 C s 97 1.027031 4 C s 348 0.957503 13 O dxy 194 -0.878136 8 C s 377 0.821335 14 O dxy 546 -0.732997 23 H s 225 -0.663570 9 C py 267 0.646150 10 C dxy 99 0.596771 4 C py Vector 483 Occ=0.000000D+00 E= 6.899317D+00 MO Center= -1.7D+00, 1.1D+00, -2.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 1.124813 8 C px 496 1.093965 18 O dyz 223 -0.978004 9 C s 128 0.916462 5 C py 224 0.851025 9 C px 80 0.710684 3 O dyz 169 -0.712245 7 C s 126 0.681410 5 C s 197 0.571943 8 C pz 502 -0.564747 18 O dyz Vector 484 Occ=0.000000D+00 E= 6.906743D+00 MO Center= -2.0D+00, -1.7D+00, -7.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.481549 3 O dyz 169 1.144279 7 C s 131 0.970218 5 C px 223 0.947426 9 C s 86 -0.763541 3 O dyz 148 0.717035 6 H s 496 -0.669434 18 O dyz 165 -0.659999 7 C s 281 0.617498 11 C s 130 -0.587812 5 C s Vector 485 Occ=0.000000D+00 E= 6.915206D+00 MO Center= 3.1D+00, -7.4D-02, 1.1D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.701672 11 C s 254 1.949396 10 C py 223 -1.355888 9 C s 283 0.985347 11 C py 312 -0.880520 12 N py 349 0.842623 13 O dxz 351 -0.788679 13 O dyz 313 0.768018 12 N pz 377 -0.704860 14 O dxy 169 0.689667 7 C s Vector 486 Occ=0.000000D+00 E= 6.940393D+00 MO Center= 3.1D+00, -1.9D-01, 1.3D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.882506 12 N s 253 -2.299906 10 C px 310 2.049745 12 N s 126 -1.401399 5 C s 223 -1.104739 9 C s 372 -1.065067 14 O s 311 -0.980285 12 N px 281 -0.952378 11 C s 225 0.918011 9 C py 255 -0.919855 10 C pz Vector 487 Occ=0.000000D+00 E= 6.981764D+00 MO Center= -4.7D-01, -3.3D+00, -2.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.967489 11 C s 43 2.851349 2 N s 252 -2.305270 10 C s 194 -1.806397 8 C s 97 -1.727611 4 C s 169 1.557771 7 C s 126 -1.482755 5 C s 253 1.383189 10 C px 254 1.226061 10 C py 223 1.150989 9 C s Vector 488 Occ=0.000000D+00 E= 7.024763D+00 MO Center= -2.2D+00, 2.1D+00, -1.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 2.472983 5 C py 430 -2.273449 16 N s 99 1.935648 4 C py 165 -1.865084 7 C s 223 1.762697 9 C s 98 -1.504534 4 C px 169 -1.468283 7 C s 97 1.305527 4 C s 225 -1.263509 9 C py 199 -1.167224 8 C px Vector 489 Occ=0.000000D+00 E= 7.042293D+00 MO Center= -1.6D+00, -4.4D-02, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 2.666200 5 C py 194 -2.147057 8 C s 196 2.003708 8 C py 43 1.250459 2 N s 225 -1.142343 9 C py 165 1.098524 7 C s 129 0.977478 5 C pz 99 0.888780 4 C py 254 -0.869799 10 C py 197 0.853263 8 C pz Vector 490 Occ=0.000000D+00 E= 7.045135D+00 MO Center= -1.4D+00, 1.2D-01, -2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 2.274758 7 C s 165 2.030436 7 C s 281 -1.651646 11 C s 129 1.403291 5 C pz 43 1.350017 2 N s 430 1.336530 16 N s 127 1.246332 5 C px 130 -1.208505 5 C s 223 -1.171525 9 C s 98 1.148590 4 C px Vector 491 Occ=0.000000D+00 E= 7.057502D+00 MO Center= -5.1D-01, -2.6D+00, -2.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.055911 1 O dyz 78 -0.831741 3 O dxz 126 0.793755 5 C s 314 -0.773135 12 N s 28 -0.735758 1 O dyz 128 -0.669325 5 C py 252 -0.629905 10 C s 84 0.614211 3 O dxz 169 -0.605246 7 C s 81 -0.496286 3 O dzz Vector 492 Occ=0.000000D+00 E= 7.065287D+00 MO Center= 1.8D+00, -6.0D-01, 7.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -1.564748 11 C s 126 1.546656 5 C s 98 1.538182 4 C px 224 1.477461 9 C px 195 1.465458 8 C px 314 -1.396436 12 N s 282 1.123112 11 C px 169 0.989000 7 C s 129 0.848057 5 C pz 165 0.850369 7 C s Vector 493 Occ=0.000000D+00 E= 7.081793D+00 MO Center= -1.1D+00, 2.4D+00, 2.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.628389 9 C s 195 -1.156379 8 C px 467 -1.009707 17 O dyz 494 0.983605 18 O dxz 169 -0.951980 7 C s 197 -0.862275 8 C pz 165 -0.853671 7 C s 126 -0.767223 5 C s 429 0.664505 16 N pz 473 0.657492 17 O dyz Vector 494 Occ=0.000000D+00 E= 7.088243D+00 MO Center= 2.2D+00, -4.4D-01, 9.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 2.122294 10 C py 281 1.980477 11 C s 223 -1.643467 9 C s 225 1.288922 9 C py 196 -1.197228 8 C py 126 -1.135761 5 C s 224 -1.069004 9 C px 128 -0.886629 5 C py 283 0.869555 11 C py 194 0.699959 8 C s Vector 495 Occ=0.000000D+00 E= 7.094777D+00 MO Center= -7.8D-02, -1.1D+00, 5.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 0.826631 11 C s 78 0.796241 3 O dxz 409 0.779830 15 O dyz 22 0.722970 1 O dyz 223 -0.685336 9 C s 169 -0.643450 7 C s 254 0.636640 10 C py 20 -0.602630 1 O dxz 415 -0.554898 15 O dyz 84 -0.525266 3 O dxz Vector 496 Occ=0.000000D+00 E= 7.101294D+00 MO Center= 7.3D-02, 4.8D-01, 3.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.320345 5 C s 281 -1.121049 11 C s 169 0.831084 7 C s 409 0.830070 15 O dyz 196 0.818001 8 C py 78 -0.674986 3 O dxz 426 -0.667309 16 N s 194 -0.654234 8 C s 133 0.642382 5 C pz 406 -0.607806 15 O dxy Vector 497 Occ=0.000000D+00 E= 7.117191D+00 MO Center= -2.6D-02, 2.4D+00, 5.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.947777 15 O dxz 465 -0.776300 17 O dxz 409 -0.762157 15 O dyz 494 0.667042 18 O dxz 413 -0.654739 15 O dxz 223 0.634008 9 C s 500 -0.535052 18 O dxz 415 0.514558 15 O dyz 471 0.501277 17 O dxz 405 -0.462545 15 O dxx Vector 498 Occ=0.000000D+00 E= 7.188949D+00 MO Center= 1.5D+00, -1.2D+00, 6.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.374367 9 C s 281 -1.641912 11 C s 254 -1.420606 10 C py 313 0.806326 12 N pz 378 0.808079 14 O dxz 195 -0.709273 8 C px 77 0.699187 3 O dxy 339 0.700050 13 O s 98 0.682984 4 C px 351 -0.685008 13 O dyz Vector 499 Occ=0.000000D+00 E= 7.197901D+00 MO Center= 2.6D-01, -1.8D+00, 1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.387186 11 C s 254 2.276436 10 C py 128 -1.656059 5 C py 223 -1.662939 9 C s 283 1.497019 11 C py 194 1.334122 8 C s 196 -1.239485 8 C py 99 -1.095406 4 C py 225 1.083001 9 C py 97 -1.022495 4 C s Vector 500 Occ=0.000000D+00 E= 7.209534D+00 MO Center= -1.6D+00, 2.3D+00, 2.2D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.736709 8 C s 281 -1.739487 11 C s 493 1.322572 18 O dxy 224 1.292190 9 C px 127 1.159734 5 C px 223 -1.107066 9 C s 464 -1.068567 17 O dxy 253 -1.010983 10 C px 165 0.996446 7 C s 499 -0.993116 18 O dxy Vector 501 Occ=0.000000D+00 E= 7.262350D+00 MO Center= 3.0D+00, 9.6D-02, 1.2D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.993633 9 C s 311 1.720800 12 N px 310 -1.641620 12 N s 253 1.328323 10 C px 378 -1.095117 14 O dxz 384 1.012968 14 O dxz 248 0.863855 10 C s 266 0.809514 10 C dxx 313 0.797080 12 N pz 194 -0.772399 8 C s Vector 502 Occ=0.000000D+00 E= 7.270878D+00 MO Center= -6.8D-01, 2.6D+00, 3.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.611997 16 N s 455 -1.937770 17 O s 195 1.218668 8 C px 238 1.086148 9 C dxy 223 -0.895939 9 C s 190 -0.848866 8 C s 209 0.838546 8 C dxy 428 -0.830063 16 N py 126 0.817163 5 C s 474 0.809893 17 O dzz Vector 503 Occ=0.000000D+00 E= 7.344428D+00 MO Center= -1.3D+00, -2.7D+00, -5.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.003064 2 N s 99 3.408288 4 C py 43 2.836924 2 N s 41 2.523528 2 N py 126 -2.327556 5 C s 223 2.194791 9 C s 283 -1.474615 11 C py 97 -1.398224 4 C s 128 -1.383273 5 C py 281 -1.326604 11 C s Vector 504 Occ=0.000000D+00 E= 7.374577D+00 MO Center= -1.0D+00, 2.4D+00, 2.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 3.781575 16 N s 426 3.289082 16 N s 194 -2.469880 8 C s 195 2.235813 8 C px 281 2.246639 11 C s 428 -2.185752 16 N py 397 2.157075 15 O s 252 -1.784805 10 C s 196 -1.623414 8 C py 128 1.464107 5 C py Vector 505 Occ=0.000000D+00 E= 7.491175D+00 MO Center= 6.2D-01, 2.0D+00, 7.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.516961 15 O s 252 -5.407904 10 C s 225 -5.132249 9 C py 426 -4.493383 16 N s 196 3.859336 8 C py 126 3.723225 5 C s 398 -2.674976 15 O px 219 -2.639895 9 C s 223 2.481312 9 C s 253 2.397331 10 C px Vector 506 Occ=0.000000D+00 E= 7.507913D+00 MO Center= 2.8D+00, 3.0D-01, 8.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 4.510314 13 O s 368 -3.149150 14 O s 397 2.718123 15 O s 313 2.460388 12 N pz 223 2.259925 9 C s 252 -1.966481 10 C s 225 -1.921714 9 C py 312 -1.908961 12 N py 340 -1.647708 13 O px 169 1.593244 7 C s Vector 507 Occ=0.000000D+00 E= 7.513191D+00 MO Center= 2.5D+00, -4.9D-03, 1.3D+00, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 4.134349 12 N s 368 3.722940 14 O s 257 -2.761599 10 C px 252 -2.022939 10 C s 339 2.018645 13 O s 311 -1.973046 12 N px 253 -1.907218 10 C px 306 -1.656207 12 N s 455 -1.601670 17 O s 371 -1.538304 14 O pz Vector 508 Occ=0.000000D+00 E= 7.523586D+00 MO Center= -4.5D-01, 1.7D+00, 3.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 4.279089 15 O s 223 3.669704 9 C s 194 -3.331195 8 C s 225 -3.216485 9 C py 281 3.172597 11 C s 126 2.899913 5 C s 484 -2.765859 18 O s 253 2.703253 10 C px 196 2.608376 8 C py 430 -2.303525 16 N s Vector 509 Occ=0.000000D+00 E= 7.534240D+00 MO Center= -9.9D-01, -2.5D+00, -4.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.353817 2 N s 68 3.021063 3 O s 10 2.897286 1 O s 41 1.830077 2 N py 126 -1.611515 5 C s 69 1.560589 3 O px 35 -1.529522 2 N s 314 -1.420712 12 N s 426 1.309819 16 N s 339 -1.278654 13 O s Vector 510 Occ=0.000000D+00 E= 7.569016D+00 MO Center= -1.2D+00, 8.3D-01, 8.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.537281 9 C s 455 -4.195812 17 O s 195 -4.106577 8 C px 484 3.608157 18 O s 427 3.185212 16 N px 68 -3.011747 3 O s 10 2.968985 1 O s 428 2.674698 16 N py 98 2.617034 4 C px 224 -2.472988 9 C px Vector 511 Occ=0.000000D+00 E= 7.579104D+00 MO Center= -1.5D+00, -9.9D-01, -3.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.006667 5 C s 10 4.313774 1 O s 281 -4.247840 11 C s 98 4.225100 4 C px 68 -4.109781 3 O s 40 -3.795600 2 N px 484 -3.475001 18 O s 223 -3.197413 9 C s 455 3.175181 17 O s 427 -3.118870 16 N px Vector 512 Occ=0.000000D+00 E= 7.665190D+00 MO Center= 6.5D-02, 2.6D+00, 6.2D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.409314 8 C s 430 -2.773031 16 N s 484 -2.485163 18 O s 223 -2.392375 9 C s 427 -1.937679 16 N px 224 1.788405 9 C px 545 -1.735569 23 H s 399 1.613916 15 O py 238 1.526747 9 C dxy 253 -1.479302 10 C px Vector 513 Occ=0.000000D+00 E= 7.694991D+00 MO Center= 9.4D-01, 2.3D+00, 8.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.111918 9 C px 195 2.632376 8 C px 401 -2.608117 15 O s 399 2.254611 15 O py 412 -2.250146 15 O dxy 545 -2.162903 23 H s 194 2.090695 8 C s 430 1.909740 16 N s 551 -1.838255 23 H px 406 1.745116 15 O dxy Vector 514 Occ=0.000000D+00 E= 8.755798D+00 MO Center= 7.3D-01, -1.7D-01, 2.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 3.830771 11 C s 314 -3.719040 12 N s 248 3.613988 10 C s 219 3.459487 9 C s 252 3.239931 10 C s 223 3.087550 9 C s 97 2.614040 4 C s 281 2.569030 11 C s 169 2.383448 7 C s 194 2.190804 8 C s Vector 515 Occ=0.000000D+00 E= 8.802850D+00 MO Center= 1.4D-01, -2.7D-02, 8.8D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 -3.575484 9 C s 97 3.554041 4 C s 277 3.461373 11 C s 194 -3.375586 8 C s 223 -3.255630 9 C s 190 -3.083999 8 C s 93 2.926041 4 C s 430 2.282061 16 N s 43 -2.257770 2 N s 281 1.934496 11 C s Vector 516 Occ=0.000000D+00 E= 8.921786D+00 MO Center= -8.3D-01, -4.8D-02, -1.1D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.165131 7 C s 126 -5.994827 5 C s 169 3.616982 7 C s 161 3.498503 7 C s 252 3.057616 10 C s 122 -2.755874 5 C s 430 2.323576 16 N s 190 -2.290558 8 C s 194 -2.190740 8 C s 43 2.104567 2 N s Vector 517 Occ=0.000000D+00 E= 8.974026D+00 MO Center= -1.4D-01, -1.1D-01, -4.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.309960 10 C s 165 -4.904646 7 C s 126 4.847316 5 C s 169 -3.951748 7 C s 194 -3.843245 8 C s 97 -3.728722 4 C s 248 3.285227 10 C s 190 -2.329790 8 C s 93 -2.271697 4 C s 161 -2.259855 7 C s Vector 518 Occ=0.000000D+00 E= 9.037905D+00 MO Center= -1.0D+00, 1.1D-01, -1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.610883 5 C s 169 4.365492 7 C s 161 3.897434 7 C s 165 3.813775 7 C s 122 3.451543 5 C s 223 -2.757694 9 C s 97 -2.540792 4 C s 140 -2.357479 5 C dxx 143 -2.349569 5 C dyy 145 -2.261571 5 C dzz Vector 519 Occ=0.000000D+00 E= 9.049726D+00 MO Center= -1.8D-01, -1.5D-01, -1.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.930529 8 C s 223 -6.185641 9 C s 97 -4.423260 4 C s 126 -4.058209 5 C s 281 4.028243 11 C s 93 -2.937752 4 C s 277 2.503674 11 C s 190 2.263011 8 C s 219 -2.209010 9 C s 430 -1.935301 16 N s Vector 520 Occ=0.000000D+00 E= 9.150935D+00 MO Center= 3.4D-01, -3.9D-01, 8.9D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.914694 11 C s 252 -7.311876 10 C s 97 -7.160024 4 C s 223 6.617461 9 C s 194 -5.662129 8 C s 126 5.530259 5 C s 277 2.723389 11 C s 248 -2.268367 10 C s 93 -2.048986 4 C s 269 1.815249 10 C dyy Vector 521 Occ=0.000000D+00 E= 1.282909D+01 MO Center= 2.6D+00, -1.4D-01, 1.0D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.073223 12 N s 306 6.738853 12 N s 318 -3.199539 12 N dxx 321 -3.191977 12 N dyy 323 -3.200526 12 N dzz 327 -2.662864 12 N dyy 324 -2.619078 12 N dxx 329 -2.592776 12 N dzz 302 -1.835443 12 N s 257 -1.788606 10 C px Vector 522 Occ=0.000000D+00 E= 1.285220D+01 MO Center= -1.1D+00, -1.2D+00, -3.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.363339 2 N s 35 5.621760 2 N s 426 -3.971814 16 N s 422 -3.595644 16 N s 52 -2.702409 2 N dzz 47 -2.687812 2 N dxx 50 -2.697929 2 N dyy 53 -2.258264 2 N dxx 58 -2.260572 2 N dzz 56 -2.214972 2 N dyy Vector 523 Occ=0.000000D+00 E= 1.288222D+01 MO Center= -1.3D+00, 8.3D-01, -1.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.149985 16 N s 422 5.538328 16 N s 39 4.525661 2 N s 35 3.492552 2 N s 434 -2.728308 16 N dxx 437 -2.736376 16 N dyy 439 -2.740170 16 N dzz 440 -2.385258 16 N dxx 445 -2.396596 16 N dzz 443 -2.354874 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.785799D+01 MO Center= 3.2D+00, -8.4D-02, 1.3D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.046611 12 N s 364 5.388304 14 O s 335 5.305876 13 O s 339 4.906260 13 O s 368 4.856751 14 O s 372 -3.848420 14 O s 343 -3.689958 13 O s 376 -2.346080 14 O dxx 379 -2.347793 14 O dyy 381 -2.351969 14 O dzz Vector 525 Occ=0.000000D+00 E= 1.794634D+01 MO Center= -1.1D+00, 9.0D-02, -9.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.420906 2 N s 430 -5.292971 16 N s 64 3.635601 3 O s 451 -3.618905 17 O s 68 3.573430 3 O s 459 3.504853 17 O s 455 -3.476099 17 O s 6 3.413835 1 O s 10 3.292146 1 O s 480 -3.172537 18 O s Vector 526 Occ=0.000000D+00 E= 1.796474D+01 MO Center= -1.3D+00, -5.0D-01, -2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.490326 2 N s 430 6.119444 16 N s 10 4.303967 1 O s 6 4.249741 1 O s 14 -3.892089 1 O s 451 3.828976 17 O s 455 3.845553 17 O s 64 3.545649 3 O s 72 -3.493053 3 O s 68 3.429072 3 O s Vector 527 Occ=0.000000D+00 E= 1.802928D+01 MO Center= 2.3D-01, 2.0D+00, 6.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.939735 15 O s 393 6.033009 15 O s 430 4.830716 16 N s 223 4.461949 9 C s 488 -4.424157 18 O s 484 4.011629 18 O s 480 3.716560 18 O s 194 -3.091802 8 C s 252 -2.977649 10 C s 225 -2.803520 9 C py Vector 528 Occ=0.000000D+00 E= 1.810062D+01 MO Center= 3.0D+00, 6.7D-02, 1.2D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 6.510734 13 O s 372 -6.456835 14 O s 339 -5.761644 13 O s 368 5.556351 14 O s 335 -5.191571 13 O s 364 5.022259 14 O s 317 3.455931 12 N pz 316 -2.916256 12 N py 347 2.334557 13 O dxx 350 2.329350 13 O dyy Vector 529 Occ=0.000000D+00 E= 1.815728D+01 MO Center= -1.3D+00, -2.8D+00, -5.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -7.812281 3 O s 14 7.764022 1 O s 68 6.126754 3 O s 10 -5.944429 1 O s 44 -5.387264 2 N px 64 5.090994 3 O s 6 -4.968801 1 O s 45 3.012441 2 N py 76 -2.322957 3 O dxx 79 -2.314921 3 O dyy Vector 530 Occ=0.000000D+00 E= 1.818720D+01 MO Center= -1.4D+00, 2.4D+00, 1.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.055500 17 O s 488 -7.109567 18 O s 455 -6.196067 17 O s 484 5.586634 18 O s 451 -4.873335 17 O s 431 -4.760288 16 N px 480 4.463880 18 O s 432 -3.578563 16 N py 397 -2.776737 15 O s 72 -2.480850 3 O s Vector 531 Occ=0.000000D+00 E= 3.549767D+01 MO Center= -1.2D+00, -2.5D-02, -2.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.600460 7 C s 169 5.712731 7 C s 161 5.287577 7 C s 157 -4.271703 7 C s 126 4.215576 5 C s 184 -2.919765 7 C dzz 182 -2.779911 7 C dyy 179 -2.717519 7 C dxx 133 2.663681 5 C pz 178 -2.641119 7 C dzz Vector 532 Occ=0.000000D+00 E= 3.562557D+01 MO Center= 4.2D-01, -2.9D-01, 8.7D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.567296 8 C s 252 4.351331 10 C s 277 4.178620 11 C s 314 -4.032929 12 N s 97 3.997031 4 C s 219 2.966637 9 C s 165 -2.657248 7 C s 273 -2.583906 11 C s 281 2.490321 11 C s 248 2.383835 10 C s Vector 533 Occ=0.000000D+00 E= 3.620259D+01 MO Center= 6.0D-01, -1.3D-01, 2.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.227351 9 C s 277 -4.286205 11 C s 281 -4.102309 11 C s 219 4.073174 9 C s 273 3.101769 11 C s 215 -3.083854 9 C s 237 -2.363489 9 C dxx 126 2.244437 5 C s 295 2.221225 11 C dxx 240 -1.977040 9 C dyy Vector 534 Occ=0.000000D+00 E= 3.627781D+01 MO Center= -4.5D-01, 4.0D-01, -2.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.570039 8 C s 252 -4.862573 10 C s 126 -4.420107 5 C s 190 3.833175 8 C s 281 3.753615 11 C s 165 3.481299 7 C s 186 -3.369602 8 C s 97 -3.186627 4 C s 430 -3.145800 16 N s 211 -2.658989 8 C dyy Vector 535 Occ=0.000000D+00 E= 3.633384D+01 MO Center= -3.6D-01, -6.5D-01, -2.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.435284 4 C s 223 4.600520 9 C s 252 -4.123486 10 C s 126 -3.980779 5 C s 93 3.826593 4 C s 43 -3.447399 2 N s 89 -3.444870 4 C s 165 3.215130 7 C s 114 -2.844095 4 C dyy 194 -2.731802 8 C s Vector 536 Occ=0.000000D+00 E= 3.676257D+01 MO Center= -1.6D-01, -1.5D-01, -1.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.635185 5 C s 252 -5.075916 10 C s 122 4.792417 5 C s 248 -4.406595 10 C s 165 -3.400180 7 C s 118 -3.288162 5 C s 244 2.936437 10 C s 314 2.360388 12 N s 266 2.206599 10 C dxx 139 -2.072469 5 C dzz Vector 537 Occ=0.000000D+00 E= 3.690519D+01 MO Center= 2.0D-01, 4.8D-02, 1.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.867889 9 C s 194 -5.056869 8 C s 281 5.038552 11 C s 97 -4.717253 4 C s 252 -3.846833 10 C s 219 3.241195 9 C s 190 -3.047149 8 C s 277 2.861680 11 C s 93 -2.614490 4 C s 215 -2.484966 9 C s Vector 538 Occ=0.000000D+00 E= 5.108087D+01 MO Center= -9.5D-01, -1.1D+00, -2.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.860861 2 N s 426 -4.521504 16 N s 35 4.322606 2 N s 31 -3.609927 2 N s 422 -2.907351 16 N s 418 2.434568 16 N s 58 -2.264394 2 N dzz 56 -2.222296 2 N dyy 53 -2.210427 2 N dxx 30 2.124507 2 N s Vector 539 Occ=0.000000D+00 E= 5.118742D+01 MO Center= 1.8D+00, 4.2D-01, 8.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.159554 12 N s 306 4.881151 12 N s 426 -4.173360 16 N s 302 -3.979119 12 N s 324 -2.450237 12 N dxx 422 -2.451656 16 N s 327 -2.434308 12 N dyy 301 2.338364 12 N s 318 -2.329667 12 N dxx 321 -2.335404 12 N dyy Vector 540 Occ=0.000000D+00 E= 5.139816D+01 MO Center= -6.7D-01, 1.2D-01, -1.5D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.943004 16 N s 39 5.931457 2 N s 422 3.621607 16 N s 310 3.311110 12 N s 418 -3.159976 16 N s 35 3.116836 2 N s 31 -2.698957 2 N s 306 2.245302 12 N s 445 -2.110289 16 N dzz 440 -2.095608 16 N dxx Vector 541 Occ=0.000000D+00 E= 6.738567D+01 MO Center= 3.2D+00, -8.0D-02, 1.3D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.748613 12 N s 339 4.932040 13 O s 368 4.836786 14 O s 372 -4.118077 14 O s 343 -4.001657 13 O s 364 3.687028 14 O s 335 3.626126 13 O s 360 -3.076735 14 O s 331 -3.043769 13 O s 359 1.919765 14 O s Vector 542 Occ=0.000000D+00 E= 6.779432D+01 MO Center= -1.3D+00, -1.8D+00, -3.8D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.636369 2 N s 14 -4.649607 1 O s 10 4.606162 1 O s 68 4.598704 3 O s 72 -4.300749 3 O s 430 -3.975461 16 N s 103 3.488400 4 C py 6 3.181585 1 O s 64 3.162090 3 O s 2 -2.696200 1 O s Vector 543 Occ=0.000000D+00 E= 6.788293D+01 MO Center= -1.3D+00, 1.3D+00, 2.9D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.716121 16 N s 43 6.032261 2 N s 455 4.930741 17 O s 459 -4.702687 17 O s 488 -4.006561 18 O s 484 3.900959 18 O s 10 3.365098 1 O s 14 -3.362776 1 O s 451 3.323908 17 O s 447 -2.810447 17 O s Vector 544 Occ=0.000000D+00 E= 6.820788D+01 MO Center= 7.6D-01, 1.4D+00, 7.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 5.612326 15 O s 488 -5.503008 18 O s 484 4.338148 18 O s 223 4.294584 9 C s 343 -4.089631 13 O s 372 4.080954 14 O s 430 4.082933 16 N s 368 -3.996822 14 O s 339 3.217245 13 O s 393 3.187190 15 O s Vector 545 Occ=0.000000D+00 E= 6.837110D+01 MO Center= 1.8D+00, 7.8D-01, 8.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 6.081614 13 O s 372 -6.026010 14 O s 339 -5.086380 13 O s 368 4.612601 14 O s 488 -4.490583 18 O s 484 3.495884 18 O s 459 3.415554 17 O s 317 3.299168 12 N pz 335 -3.118301 13 O s 364 2.821168 14 O s Vector 546 Occ=0.000000D+00 E= 6.854947D+01 MO Center= -1.4D+00, -2.9D+00, -5.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -9.216331 3 O s 14 8.856559 1 O s 68 6.635825 3 O s 44 -6.384553 2 N px 10 -6.076948 1 O s 64 3.666025 3 O s 45 3.553208 2 N py 6 -3.355534 1 O s 60 -3.208724 3 O s 2 2.937793 1 O s Vector 547 Occ=0.000000D+00 E= 6.885292D+01 MO Center= -4.4D-01, 2.5D+00, 4.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.649077 17 O s 488 -6.360243 18 O s 455 -6.276617 17 O s 397 -5.327402 15 O s 431 -4.653891 16 N px 484 4.493728 18 O s 432 -3.894109 16 N py 451 -3.177079 17 O s 393 -2.975691 15 O s 447 2.848861 17 O s center of mass -------------- x = 0.06787555 y = 0.00890386 z = 0.07759374 moments of inertia (a.u.) ------------------ 4117.752629817473 -20.550892824298 -1098.274756296362 -20.550892824298 3705.022676924485 -366.753800420658 -1098.274756296362 -366.753800420658 6241.287847808736 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 0.171958 -1.939231 -1.939231 4.050420 1 0 1 0 0.353096 -0.592541 -0.592541 1.538178 1 0 0 1 -0.560190 -1.594469 -1.594469 2.628748 2 2 0 0 -102.979313 -793.051048 -793.051048 1483.122782 2 1 1 0 -0.929249 -4.679674 -4.679674 8.430098 2 1 0 1 -9.168848 -290.566990 -290.566990 571.965132 2 0 2 0 -107.049034 -898.723990 -898.723990 1690.398946 2 0 1 1 -2.408038 -94.248020 -94.248020 186.088002 2 0 0 2 -78.432544 -256.921116 -256.921116 435.409689 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 19.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.829941 -6.976063 -0.402485 -0.001667 -0.000496 0.000097 2 N -2.017327 -5.020576 -0.959702 0.000264 0.000340 0.002366 3 O -4.214390 -5.090262 -1.797171 0.003035 -0.000032 0.000625 4 C -0.893178 -2.613878 -0.641951 0.005760 0.006006 -0.004866 5 C -2.388413 -0.315322 -1.334169 0.004031 -0.002120 0.034296 6 H -4.383801 -0.519977 -0.904168 -0.001173 0.000296 -0.011855 7 C -2.477454 -0.015467 -4.340746 -0.003373 0.000653 -0.013502 8 C -1.263980 2.015647 -0.172403 0.012744 -0.006709 -0.005619 9 C 1.173357 2.089014 0.812073 -0.017449 -0.000091 -0.001595 10 C 2.561030 -0.176701 0.975927 -0.002456 0.001882 0.002939 11 C 1.471935 -2.499325 0.349225 -0.003089 -0.005211 -0.008090 12 N 5.112207 -0.153235 1.985260 -0.001519 -0.000341 -0.000501 13 O 6.727930 1.134724 0.926280 0.001614 -0.005447 0.001748 14 O 5.565454 -1.473390 3.851077 0.001877 0.005716 -0.000021 15 O 2.193485 4.190892 1.720812 -0.013759 0.013533 -0.000818 16 N -2.753762 4.166345 -0.003576 0.000786 0.011269 0.005713 17 O -1.808214 6.237753 0.815509 0.003606 -0.006669 -0.000433 18 O -4.996298 4.075065 -0.690083 0.002241 -0.001750 0.000330 19 H -3.379191 -1.665165 -5.167316 -0.000463 0.000810 0.000041 20 H -0.563656 0.173789 -5.070088 -0.000460 -0.000245 0.001637 21 H -3.574356 1.652824 -4.824719 -0.000268 -0.001013 0.000221 22 H 2.495635 -4.217763 0.704670 -0.000508 0.002645 -0.001315 23 H 0.863965 5.473166 1.457251 0.010227 -0.013026 -0.001399 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.10 | 190.46 | ---------------------------------------- | WALL | 0.10 | 190.79 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -961.30206409 -4.8D-03 0.01921 0.00341 0.04061 0.20302 4752.2 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.24602 -0.00041 2 Stretch 2 3 1.24478 -0.00306 3 Stretch 2 4 1.41567 -0.00088 4 Stretch 4 5 1.49658 -0.00280 5 Stretch 4 11 1.35838 -0.00748 6 Stretch 5 6 1.08557 -0.00137 7 Stretch 5 7 1.59960 0.01170 8 Stretch 5 8 1.50117 -0.00262 9 Stretch 7 19 1.08679 -0.00046 10 Stretch 7 20 1.08841 -0.00103 11 Stretch 7 21 1.08715 -0.00073 12 Stretch 8 9 1.39156 -0.01921 13 Stretch 8 16 1.38736 -0.00107 14 Stretch 9 10 1.40864 -0.00109 15 Stretch 9 15 1.32657 -0.00182 16 Stretch 10 11 1.39742 -0.00051 17 Stretch 10 12 1.45190 0.00228 18 Stretch 11 22 1.07507 -0.00272 19 Stretch 12 13 1.22865 -0.00270 20 Stretch 12 14 1.23305 -0.00289 21 Stretch 15 23 0.98735 -0.01604 22 Stretch 16 17 1.28053 -0.00445 23 Stretch 16 18 1.24200 -0.00217 24 Bend 1 2 3 122.04915 -0.00069 25 Bend 1 2 4 120.47178 0.00125 26 Bend 2 4 5 118.68100 0.00111 27 Bend 2 4 11 118.24041 -0.00067 28 Bend 3 2 4 117.47835 -0.00056 29 Bend 4 5 6 112.44979 0.00161 30 Bend 4 5 7 109.85528 0.00016 31 Bend 4 5 8 110.97899 -0.00100 32 Bend 4 11 10 120.72231 -0.00265 33 Bend 4 11 22 119.60897 0.00160 34 Bend 5 4 11 123.04985 -0.00046 35 Bend 5 7 19 109.48506 0.00032 36 Bend 5 7 20 109.53715 -0.00102 37 Bend 5 7 21 109.30481 0.00005 38 Bend 5 8 9 122.93070 0.00358 39 Bend 5 8 16 118.37210 0.00712 40 Bend 6 5 7 100.93702 -0.00330 41 Bend 6 5 8 112.43752 0.00200 42 Bend 7 5 8 109.72468 0.00035 43 Bend 8 9 10 118.84681 0.00295 44 Bend 8 9 15 122.43028 -0.00575 45 Bend 8 16 17 120.13043 -0.00447 46 Bend 8 16 18 119.48549 0.00108 47 Bend 9 8 16 118.66498 -0.01071 48 Bend 9 10 11 121.26622 -0.00199 49 Bend 9 10 12 120.00587 0.00099 50 Bend 9 15 23 103.59431 -0.00355 51 Bend 10 9 15 118.63306 0.00281 52 Bend 10 11 22 119.64533 0.00103 53 Bend 10 12 13 118.94810 0.00172 54 Bend 10 12 14 118.07276 0.00134 55 Bend 11 10 12 118.57517 0.00103 56 Bend 13 12 14 122.96556 -0.00306 57 Bend 17 16 18 120.37424 0.00340 58 Bend 19 7 20 109.86112 0.00042 59 Bend 19 7 21 108.84745 -0.00028 60 Bend 20 7 21 109.78842 0.00052 61 Torsion 1 2 4 5 -179.97012 0.00072 62 Torsion 1 2 4 11 -1.86023 -0.00000 63 Torsion 2 4 5 6 35.89330 -0.00240 64 Torsion 2 4 5 7 -75.66635 0.00063 65 Torsion 2 4 5 8 162.81519 0.00075 66 Torsion 2 4 11 10 -172.59244 0.00090 67 Torsion 2 4 11 22 5.64220 0.00033 68 Torsion 3 2 4 5 -0.27344 0.00064 69 Torsion 3 2 4 11 177.83646 -0.00008 70 Torsion 4 5 7 19 60.58357 0.00044 71 Torsion 4 5 7 20 -59.94393 0.00036 72 Torsion 4 5 7 21 179.72924 0.00032 73 Torsion 4 5 8 9 15.92310 -0.00120 74 Torsion 4 5 8 16 -161.98268 -0.00051 75 Torsion 4 11 10 9 5.63903 -0.00137 76 Torsion 4 11 10 12 -178.85396 -0.00081 77 Torsion 5 4 11 10 5.42924 0.00018 78 Torsion 5 4 11 22 -176.33613 -0.00039 79 Torsion 5 8 9 10 -6.91945 0.00057 80 Torsion 5 8 9 15 176.57663 0.00007 81 Torsion 5 8 16 17 -175.21009 -0.00035 82 Torsion 5 8 16 18 3.65308 -0.00014 83 Torsion 6 5 4 11 -142.12010 -0.00164 84 Torsion 6 5 7 19 -58.31771 0.00025 85 Torsion 6 5 7 20 -178.84520 0.00017 86 Torsion 6 5 7 21 60.82796 0.00013 87 Torsion 6 5 8 9 142.85174 0.00172 88 Torsion 6 5 8 16 -35.05405 0.00242 89 Torsion 7 5 4 11 106.32024 0.00139 90 Torsion 7 5 8 9 -105.67187 -0.00098 91 Torsion 7 5 8 16 76.42235 -0.00029 92 Torsion 8 5 4 11 -15.19822 0.00151 93 Torsion 8 5 7 19 -177.15024 -0.00047 94 Torsion 8 5 7 20 62.32227 -0.00056 95 Torsion 8 5 7 21 -58.00457 -0.00060 96 Torsion 8 9 10 11 -4.82101 0.00062 97 Torsion 8 9 10 12 179.73550 0.00005 98 Torsion 8 9 15 23 -1.25128 -0.00092 99 Torsion 9 8 16 17 6.79313 0.00003 100 Torsion 9 8 16 18 -174.34370 0.00024 101 Torsion 9 10 11 22 -172.59496 -0.00082 102 Torsion 9 10 12 13 -59.94574 -0.00169 103 Torsion 9 10 12 14 121.35417 -0.00194 104 Torsion 10 9 8 16 170.98050 0.00023 105 Torsion 10 9 15 23 -177.76236 -0.00142 106 Torsion 11 10 9 15 171.81715 0.00080 107 Torsion 11 10 12 13 124.48898 -0.00211 108 Torsion 11 10 12 14 -54.21111 -0.00236 109 Torsion 12 10 9 15 -3.62634 0.00023 110 Torsion 12 10 11 22 2.91204 -0.00025 111 Torsion 15 9 8 16 -5.52342 -0.00027 Restricting large step in mode 1 eval= 2.3D-02 step= 4.8D-01 new= 3.0D-01 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 19.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 17.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.44968E-07 Largest S eigenvalue : 5.69094E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.45D-07 1.03D-06 1.48D-06 1.77D-06 4.43D-06 5.69D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 4763.4 Time prior to 1st pass: 4763.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.2943300100 -2.23D+03 9.70D-04 6.93D-02 4852.5 d= 0,ls=0.0,diis 2 -961.3024110137 -8.08D-03 2.88D-04 8.34D-03 4941.3 d= 0,ls=0.0,diis 3 -961.3001310753 2.28D-03 2.21D-04 3.18D-02 5030.9 d= 0,ls=0.0,diis 4 -961.3030994789 -2.97D-03 4.61D-05 1.07D-03 5119.6 d= 0,ls=0.0,diis 5 -961.3031900042 -9.05D-05 1.57D-05 1.13D-04 5209.3 d= 0,ls=0.0,diis 6 -961.3031983768 -8.37D-06 7.07D-06 1.69D-05 5298.9 d= 0,ls=0.0,diis 7 -961.3031998620 -1.49D-06 2.49D-06 3.41D-06 5388.4 d= 0,ls=0.0,diis 8 -961.3032001439 -2.82D-07 1.14D-06 5.41D-07 5478.4 Total DFT energy = -961.303200143944 One electron energy = -3849.768978591374 Coulomb energy = 1741.858057371592 Exchange-Corr. energy = -121.215228552591 Nuclear repulsion energy = 1267.822949628429 Numeric. integr. density = 126.000003564255 Total iterative time = 714.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.906996D+01 MO Center= 1.2D+00, 2.2D+00, 9.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552731 15 O s 389 0.463128 15 O s 397 0.049213 15 O s 223 0.033479 9 C s Vector 2 Occ=2.000000D+00 E=-1.905988D+01 MO Center= 3.5D+00, 6.1D-01, 4.7D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552662 13 O s 331 0.463289 13 O s 343 -0.048514 13 O s 339 0.043092 13 O s 314 0.029809 12 N s Vector 3 Occ=2.000000D+00 E=-1.905900D+01 MO Center= 2.9D+00, -8.3D-01, 2.0D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552662 14 O s 360 0.463298 14 O s 372 -0.047906 14 O s 368 0.042481 14 O s 314 0.028288 12 N s Vector 4 Occ=2.000000D+00 E=-1.903114D+01 MO Center= -2.2D+00, -2.7D+00, -9.5D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552706 3 O s 60 0.463230 3 O s 72 -0.060255 3 O s 68 0.046015 3 O s 43 0.042649 2 N s 44 -0.031492 2 N px Vector 5 Occ=2.000000D+00 E=-1.902956D+01 MO Center= -1.0D+00, 3.3D+00, 4.1D-01, r^2= 1.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552611 17 O s 447 0.463129 17 O s 459 -0.061799 17 O s 455 0.047738 17 O s 430 0.045949 16 N s 432 0.025635 16 N py Vector 6 Occ=2.000000D+00 E=-1.902924D+01 MO Center= -2.7D+00, 2.1D+00, -4.1D-01, r^2= 1.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552600 18 O s 476 0.463130 18 O s 488 -0.058835 18 O s 484 0.046655 18 O s 430 0.045052 16 N s 431 -0.028193 16 N px Vector 7 Occ=2.000000D+00 E=-1.902728D+01 MO Center= -4.5D-01, -3.7D+00, -2.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552704 1 O s 2 0.463242 1 O s 14 -0.059670 1 O s 10 0.045557 1 O s 43 0.045550 2 N s Vector 8 Occ=2.000000D+00 E=-1.444984D+01 MO Center= 2.7D+00, -9.3D-02, 1.0D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559278 12 N s 302 0.457650 12 N s 310 0.048917 12 N s 306 0.025006 12 N s Vector 9 Occ=2.000000D+00 E=-1.442427D+01 MO Center= -1.1D+00, -2.6D+00, -5.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559278 2 N s 31 0.457650 2 N s 39 0.054805 2 N s Vector 10 Occ=2.000000D+00 E=-1.442075D+01 MO Center= -1.5D+00, 2.2D+00, -2.9D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559281 16 N s 418 0.457613 16 N s 426 0.055336 16 N s Vector 11 Occ=2.000000D+00 E=-1.018230D+01 MO Center= 6.4D-01, 1.1D+00, 4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565315 9 C s 215 0.452700 9 C s 223 0.040006 9 C s 219 0.037585 9 C s Vector 12 Occ=2.000000D+00 E=-1.012439D+01 MO Center= 1.4D+00, -9.4D-02, 5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.565163 10 C s 244 0.452355 10 C s 252 0.059646 10 C s 248 0.034582 10 C s 314 -0.028546 12 N s 266 -0.025579 10 C dxx Vector 13 Occ=2.000000D+00 E=-1.011992D+01 MO Center= -6.7D-01, 1.1D+00, -9.2D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565246 8 C s 186 0.452426 8 C s 194 0.057425 8 C s 190 0.032137 8 C s Vector 14 Occ=2.000000D+00 E=-1.011486D+01 MO Center= -4.7D-01, -1.4D+00, -3.4D-01, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.564424 4 C s 89 0.451788 4 C s 97 0.066100 4 C s 93 0.030869 4 C s 272 0.030002 11 C s 43 -0.029151 2 N s Vector 15 Occ=2.000000D+00 E=-1.010777D+01 MO Center= 7.7D-01, -1.3D+00, 1.9D-01, r^2= 3.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564296 11 C s 273 0.451876 11 C s 277 0.040710 11 C s 281 0.033950 11 C s 88 -0.030138 4 C s Vector 16 Occ=2.000000D+00 E=-1.010022D+01 MO Center= -1.3D+00, -1.6D-01, -7.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565327 5 C s 118 0.452565 5 C s 126 0.037562 5 C s 122 0.036834 5 C s 165 -0.027901 7 C s Vector 17 Occ=2.000000D+00 E=-1.006156D+01 MO Center= -1.3D+00, -2.7D-03, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565195 7 C s 157 0.452939 7 C s 165 0.064820 7 C s 161 0.030985 7 C s 169 0.027942 7 C s Vector 18 Occ=2.000000D+00 E=-1.121718D+00 MO Center= 3.0D+00, -9.1D-02, 1.1D+00, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.391428 12 N s 335 0.269776 13 O s 364 0.262533 14 O s 310 0.172719 12 N s 339 0.155961 13 O s 368 0.153701 14 O s 302 -0.139965 12 N s 314 0.136718 12 N s 257 -0.095899 10 C px 301 -0.092676 12 N s Vector 19 Occ=2.000000D+00 E=-1.090399D+00 MO Center= -1.2D+00, -2.9D+00, -5.3D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.395127 2 N s 64 0.262617 3 O s 6 0.259622 1 O s 39 0.158829 2 N s 10 0.157890 1 O s 68 0.155234 3 O s 31 -0.140217 2 N s 43 0.105654 2 N s 30 -0.092750 2 N s 60 -0.090203 3 O s Vector 20 Occ=2.000000D+00 E=-1.083060D+00 MO Center= -1.7D+00, 2.3D+00, -4.3D-02, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.391787 16 N s 480 0.277702 18 O s 451 0.235359 17 O s 484 0.171725 18 O s 426 0.167067 16 N s 455 0.141735 17 O s 418 -0.139070 16 N s 430 0.121006 16 N s 476 -0.095783 18 O s 417 -0.091884 16 N s Vector 21 Occ=2.000000D+00 E=-9.827213D-01 MO Center= 9.2D-01, 2.0D+00, 7.8D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.486785 15 O s 397 0.352178 15 O s 223 0.165624 9 C s 389 -0.166025 15 O s 219 0.154256 9 C s 388 -0.107509 15 O s 252 -0.105153 10 C s 225 -0.095195 9 C py 480 -0.077371 18 O s 215 -0.074305 9 C s Vector 22 Occ=2.000000D+00 E=-9.494412D-01 MO Center= 3.0D+00, -9.7D-02, 1.2D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 335 0.359130 13 O s 364 -0.360580 14 O s 368 -0.246218 14 O s 339 0.243665 13 O s 309 -0.144467 12 N pz 308 0.137079 12 N py 360 0.122230 14 O s 331 -0.121621 13 O s 305 -0.101556 12 N pz 304 0.096556 12 N py Vector 23 Occ=2.000000D+00 E=-9.147959D-01 MO Center= -1.2D+00, -3.0D+00, -5.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.357008 1 O s 64 -0.356748 3 O s 10 0.271435 1 O s 68 -0.271135 3 O s 36 0.167557 2 N px 2 -0.122398 1 O s 60 0.122124 3 O s 32 0.116326 2 N px 37 -0.093983 2 N py 1 -0.079244 1 O s Vector 24 Occ=2.000000D+00 E=-9.031880D-01 MO Center= -1.6D+00, 2.6D+00, 5.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.380641 17 O s 480 -0.328499 18 O s 455 0.298399 17 O s 484 -0.258384 18 O s 423 0.145248 16 N px 447 -0.130508 17 O s 476 0.112667 18 O s 424 0.106700 16 N py 419 0.100248 16 N px 446 -0.084441 17 O s Vector 25 Occ=2.000000D+00 E=-7.908112D-01 MO Center= 8.9D-02, -2.1D-01, 1.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.216731 10 C s 93 0.212630 4 C s 277 0.206382 11 C s 190 0.185240 8 C s 122 0.160257 5 C s 219 0.140002 9 C s 393 -0.106248 15 O s 244 -0.079531 10 C s 89 -0.078681 4 C s 397 -0.078928 15 O s Vector 26 Occ=2.000000D+00 E=-7.366811D-01 MO Center= -1.9D-01, 8.0D-01, 9.8D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.271750 8 C s 248 -0.193373 10 C s 430 -0.177547 16 N s 277 -0.152228 11 C s 451 -0.142318 17 O s 480 -0.142474 18 O s 422 0.138809 16 N s 424 -0.128097 16 N py 484 -0.121029 18 O s 194 0.115073 8 C s Vector 27 Occ=2.000000D+00 E=-7.234656D-01 MO Center= 1.1D-01, -8.4D-01, -1.0D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.265228 4 C s 248 -0.198734 10 C s 43 -0.155930 2 N s 219 -0.142003 9 C s 314 0.139182 12 N s 37 0.131773 2 N py 64 -0.125603 3 O s 35 0.122324 2 N s 6 -0.120093 1 O s 68 -0.109696 3 O s Vector 28 Occ=2.000000D+00 E=-6.495911D-01 MO Center= -1.1D+00, -7.3D-02, -1.1D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.294738 7 C s 122 0.248070 5 C s 422 -0.132986 16 N s 126 0.120422 5 C s 430 0.120356 16 N s 43 0.114078 2 N s 451 0.111175 17 O s 169 0.108872 7 C s 157 -0.107156 7 C s 35 -0.104959 2 N s Vector 29 Occ=2.000000D+00 E=-6.228700D-01 MO Center= 8.7D-01, -1.5D-01, 3.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.228787 12 N s 219 -0.173129 9 C s 277 -0.152072 11 C s 335 -0.152305 13 O s 364 -0.151551 14 O s 310 0.149774 12 N s 307 -0.143862 12 N px 339 -0.140652 13 O s 249 0.139605 10 C px 368 -0.136580 14 O s Vector 30 Occ=2.000000D+00 E=-6.033480D-01 MO Center= 3.0D-01, -2.1D-01, 1.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.282400 9 C s 277 -0.281557 11 C s 35 0.157878 2 N s 250 0.131993 10 C py 393 -0.119970 15 O s 64 -0.118661 3 O s 223 0.108413 9 C s 68 -0.106056 3 O s 273 0.100973 11 C s 395 -0.098445 15 O py Vector 31 Occ=2.000000D+00 E=-5.452618D-01 MO Center= -7.5D-01, 1.3D-01, -1.1D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.308244 7 C s 122 -0.210817 5 C s 422 0.112337 16 N s 157 -0.107730 7 C s 306 -0.103129 12 N s 165 0.096886 7 C s 126 -0.093536 5 C s 455 -0.092054 17 O s 190 -0.090797 8 C s 125 -0.088248 5 C pz Vector 32 Occ=2.000000D+00 E=-5.067748D-01 MO Center= -4.1D-02, 1.2D+00, 2.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.186835 16 N s 220 0.161521 9 C px 480 -0.158811 18 O s 484 -0.154035 18 O s 395 -0.151683 15 O py 190 -0.146363 8 C s 194 -0.141734 8 C s 216 0.114619 9 C px 122 0.113471 5 C s 399 -0.108334 15 O py Vector 33 Occ=2.000000D+00 E=-4.846089D-01 MO Center= 1.4D+00, -3.9D-01, 5.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.232874 12 N s 339 -0.207138 13 O s 335 -0.200516 13 O s 368 -0.187652 14 O s 364 -0.181537 14 O s 248 -0.179388 10 C s 35 -0.153393 2 N s 68 0.138527 3 O s 64 0.130845 3 O s 310 0.126144 12 N s Vector 34 Occ=2.000000D+00 E=-4.525029D-01 MO Center= 1.6D-01, -2.0D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.151393 3 O s 484 0.142665 18 O s 35 -0.131934 2 N s 64 0.132088 3 O s 314 -0.129317 12 N s 422 -0.128968 16 N s 480 0.125084 18 O s 10 0.116477 1 O s 169 -0.113099 7 C s 307 -0.111814 12 N px Vector 35 Occ=2.000000D+00 E=-4.450099D-01 MO Center= 9.4D-01, 7.0D-01, 5.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 0.179640 12 N py 430 -0.159118 16 N s 455 0.150725 17 O s 488 0.131255 18 O s 451 0.127675 17 O s 424 -0.123537 16 N py 304 0.118620 12 N py 312 0.118022 12 N py 309 0.115799 12 N pz 199 -0.112262 8 C px Vector 36 Occ=2.000000D+00 E=-4.426374D-01 MO Center= -4.7D-02, -2.1D-01, 9.9D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 395 0.173515 15 O py 10 0.164970 1 O s 6 0.157860 1 O s 35 -0.139823 2 N s 451 -0.128741 17 O s 93 0.123709 4 C s 277 -0.123355 11 C s 399 0.123888 15 O py 455 -0.123745 17 O s 391 0.119238 15 O py Vector 37 Occ=2.000000D+00 E=-4.220085D-01 MO Center= 4.0D-01, -6.6D-01, 2.7D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.142043 7 C s 368 0.139341 14 O s 37 -0.131464 2 N py 10 -0.129928 1 O s 43 0.129696 2 N s 307 -0.126430 12 N px 6 -0.120138 1 O s 364 0.117955 14 O s 249 0.114825 10 C px 257 0.111889 10 C px Vector 38 Occ=2.000000D+00 E=-4.183422D-01 MO Center= 2.4D+00, 1.4D-01, 8.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 0.228054 13 O s 309 0.208375 12 N pz 335 0.185371 13 O s 368 -0.178275 14 O s 337 0.160866 13 O py 364 -0.140886 14 O s 305 0.136707 12 N pz 307 -0.135406 12 N px 336 0.128302 13 O px 366 0.125072 14 O py Vector 39 Occ=2.000000D+00 E=-4.101752D-01 MO Center= -5.3D-01, 9.6D-01, 1.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 425 0.247099 16 N pz 169 -0.165049 7 C s 421 0.162197 16 N pz 429 0.159800 16 N pz 126 -0.141470 5 C s 133 -0.115654 5 C pz 368 0.111349 14 O s 430 -0.106514 16 N s 483 0.106549 18 O pz 193 0.105426 8 C pz Vector 40 Occ=2.000000D+00 E=-4.092836D-01 MO Center= -1.1D+00, -1.8D+00, -4.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.282305 2 N pz 34 0.185266 2 N pz 42 0.180106 2 N pz 9 0.138470 1 O pz 67 0.118433 3 O pz 43 -0.112279 2 N s 169 -0.109213 7 C s 13 0.104289 1 O pz 65 -0.097219 3 O px 5 0.093262 1 O pz Vector 41 Occ=2.000000D+00 E=-4.010627D-01 MO Center= -1.3D+00, -4.3D-02, -3.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 0.179334 16 N px 484 0.177654 18 O s 36 -0.150957 2 N px 480 0.149989 18 O s 68 -0.133217 3 O s 419 0.118625 16 N px 481 -0.113716 18 O px 192 0.111751 8 C py 64 -0.109970 3 O s 483 -0.107902 18 O pz Vector 42 Occ=2.000000D+00 E=-3.988918D-01 MO Center= 9.8D-01, -2.5D-01, 3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 0.192314 12 N py 93 -0.129668 4 C s 304 0.126178 12 N py 278 0.120978 11 C px 535 0.116287 22 H s 367 0.114824 14 O pz 312 0.112822 12 N py 338 0.112844 13 O pz 424 0.108071 16 N py 455 -0.105046 17 O s Vector 43 Occ=2.000000D+00 E=-3.862687D-01 MO Center= -1.4D+00, -6.6D-01, -3.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.186658 1 O s 68 -0.172942 3 O s 36 -0.167097 2 N px 484 -0.162300 18 O s 8 -0.149190 1 O py 423 -0.143801 16 N px 6 0.138715 1 O s 65 0.138928 3 O px 169 0.132808 7 C s 455 0.131474 17 O s Vector 44 Occ=2.000000D+00 E=-3.658268D-01 MO Center= -5.1D-01, 8.2D-01, -3.4D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.161424 15 O px 481 -0.145364 18 O px 484 0.137796 18 O s 397 0.136504 15 O s 398 0.127536 15 O px 393 0.117062 15 O s 390 0.112999 15 O px 425 0.109444 16 N pz 124 0.106609 5 C py 480 0.104300 18 O s Vector 45 Occ=2.000000D+00 E=-3.451063D-01 MO Center= -2.4D-01, -4.0D-01, -4.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.149785 10 C py 123 -0.133048 5 C px 162 -0.125812 7 C px 279 -0.121374 11 C py 278 -0.115243 11 C px 246 0.106251 10 C py 65 0.100985 3 O px 94 0.096331 4 C px 68 -0.095033 3 O s 119 -0.093595 5 C px Vector 46 Occ=2.000000D+00 E=-3.301391D-01 MO Center= 3.0D-01, 6.8D-01, 4.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.180466 15 O pz 400 0.159944 15 O pz 222 0.152592 9 C pz 392 0.123265 15 O pz 218 0.100611 9 C pz 250 -0.096086 10 C py 279 0.093425 11 C py 395 -0.093228 15 O py 220 -0.089934 9 C px 525 0.088479 21 H s Vector 47 Occ=2.000000D+00 E=-3.221598D-01 MO Center= 2.8D-02, 2.7D-01, -3.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.190868 15 O pz 400 0.162538 15 O pz 392 0.130917 15 O pz 163 -0.129399 7 C py 279 -0.129708 11 C py 525 -0.113545 21 H s 535 0.105571 22 H s 221 -0.101375 9 C py 159 -0.092970 7 C py 275 -0.091587 11 C py Vector 48 Occ=2.000000D+00 E=-3.103602D-01 MO Center= -8.7D-02, 9.7D-01, -5.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.236050 15 O px 398 0.196738 15 O px 390 0.164101 15 O px 397 0.156623 15 O s 505 0.145521 19 H s 393 0.112361 15 O s 164 -0.110612 7 C pz 162 -0.109721 7 C px 504 0.107438 19 H s 163 -0.097290 7 C py Vector 49 Occ=2.000000D+00 E=-2.821384D-01 MO Center= -5.8D-01, 1.4D-01, -9.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.213392 5 C pz 169 -0.196111 7 C s 164 -0.188950 7 C pz 121 0.142133 5 C pz 396 -0.136938 15 O pz 168 -0.135980 7 C pz 515 0.133169 20 H s 160 -0.128374 7 C pz 430 -0.127918 16 N s 129 0.122834 5 C pz Vector 50 Occ=2.000000D+00 E=-2.679861D-01 MO Center= -9.7D-01, 6.9D-02, -1.3D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.199330 7 C py 525 0.163710 21 H s 124 -0.157243 5 C py 167 0.145675 7 C py 159 0.144154 7 C py 505 -0.144849 19 H s 128 -0.133293 5 C py 524 0.118327 21 H s 394 0.113572 15 O px 120 -0.105704 5 C py Vector 51 Occ=2.000000D+00 E=-2.560902D-01 MO Center= -8.5D-01, 8.5D-02, -1.1D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.193223 5 C px 162 -0.178082 7 C px 515 -0.157919 20 H s 127 0.151950 5 C px 147 -0.147391 6 H s 119 0.133365 5 C px 158 -0.128238 7 C px 166 -0.125393 7 C px 146 -0.114623 6 H s 514 -0.112813 20 H s Vector 52 Occ=2.000000D+00 E=-2.356770D-01 MO Center= 1.0D+00, -3.3D-01, 4.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.178333 11 C pz 251 0.159582 10 C pz 169 -0.147833 7 C s 396 -0.139263 15 O pz 284 0.128977 11 C pz 400 -0.129030 15 O pz 365 -0.128028 14 O px 255 0.125892 10 C pz 366 -0.119600 14 O py 276 0.117758 11 C pz Vector 53 Occ=2.000000D+00 E=-2.144846D-01 MO Center= 2.9D+00, 6.4D-02, 1.1D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.292560 10 C px 337 -0.247680 13 O py 341 -0.223880 13 O py 366 0.210354 14 O py 367 0.204347 14 O pz 370 0.195896 14 O py 371 0.184170 14 O pz 333 -0.170460 13 O py 362 0.144364 14 O py 363 0.141737 14 O pz Vector 54 Occ=2.000000D+00 E=-2.135388D-01 MO Center= 2.5D+00, 1.7D-02, 9.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 0.243193 14 O px 369 0.222163 14 O px 336 0.207440 13 O px 338 0.195114 13 O pz 342 0.187318 13 O pz 314 0.183676 12 N s 340 0.180682 13 O px 361 0.171006 14 O px 257 -0.169587 10 C px 332 0.147161 13 O px Vector 55 Occ=2.000000D+00 E=-1.979736D-01 MO Center= -7.0D-01, 2.1D+00, 1.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.327506 16 N s 482 0.222364 18 O py 486 0.209576 18 O py 452 -0.206729 17 O px 456 -0.201511 17 O px 453 0.164598 17 O py 478 0.156301 18 O py 457 0.149989 17 O py 169 0.145937 7 C s 200 -0.145298 8 C py Vector 56 Occ=2.000000D+00 E=-1.961068D-01 MO Center= 8.2D-01, -1.3D+00, 4.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 0.244067 14 O px 369 0.234722 14 O px 361 0.169289 14 O px 66 0.143156 3 O py 338 -0.137722 13 O pz 70 0.134541 3 O py 8 0.131556 1 O py 342 -0.118568 13 O pz 12 0.116390 1 O py 62 0.100891 3 O py Vector 57 Occ=2.000000D+00 E=-1.950032D-01 MO Center= -2.9D-01, -1.9D+00, -1.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.270846 2 N s 66 -0.229526 3 O py 70 -0.216995 3 O py 8 -0.166391 1 O py 62 -0.161255 3 O py 103 0.146091 4 C py 12 -0.144822 1 O py 7 -0.143994 1 O px 11 -0.142421 1 O px 102 0.137794 4 C px Vector 58 Occ=2.000000D+00 E=-1.909386D-01 MO Center= -1.6D+00, 2.6D+00, 4.2D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.297678 17 O pz 458 0.281944 17 O pz 483 -0.269260 18 O pz 487 -0.247191 18 O pz 450 0.205715 17 O pz 479 -0.185645 18 O pz 200 -0.125566 8 C py 430 0.122104 16 N s 452 -0.095500 17 O px 456 -0.091411 17 O px Vector 59 Occ=2.000000D+00 E=-1.884959D-01 MO Center= -8.8D-01, -2.6D+00, -3.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.278560 1 O pz 13 0.257259 1 O pz 67 -0.256357 3 O pz 71 -0.236063 3 O pz 5 0.191939 1 O pz 63 -0.176584 3 O pz 7 -0.107055 1 O px 65 0.102853 3 O px 11 -0.097226 1 O px 69 0.096295 3 O px Vector 60 Occ=2.000000D+00 E=-1.722615D-01 MO Center= -1.5D+00, 1.9D+00, -3.4D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.295632 18 O py 486 0.280651 18 O py 452 0.243233 17 O px 456 0.230763 17 O px 478 0.205722 18 O py 448 0.169699 17 O px 488 -0.164384 18 O s 132 -0.141266 5 C py 431 -0.131275 16 N px 430 0.118654 16 N s Vector 61 Occ=2.000000D+00 E=-1.693296D-01 MO Center= -1.3D+00, -2.4D+00, -4.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.291882 3 O py 70 0.279641 3 O py 7 -0.251827 1 O px 11 -0.229534 1 O px 62 0.202978 3 O py 3 -0.176805 1 O px 72 0.176233 3 O s 44 0.174704 2 N px 14 -0.137386 1 O s 9 -0.120128 1 O pz Vector 62 Occ=2.000000D+00 E=-1.575325D-01 MO Center= -3.0D-01, 6.5D-01, 9.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.190321 8 C pz 396 -0.177458 15 O pz 400 -0.173235 15 O pz 197 0.168230 8 C pz 201 0.144022 8 C pz 132 -0.140558 5 C py 222 0.131081 9 C pz 189 0.125662 8 C pz 96 -0.124061 4 C pz 392 -0.121825 15 O pz Vector 63 Occ=2.000000D+00 E=-9.764399D-02 MO Center= -1.3D-01, -1.3D-01, -5.3D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 -0.199646 10 C pz 100 0.191485 4 C pz 255 -0.187874 10 C pz 96 0.182132 4 C pz 197 0.155735 8 C pz 193 0.154563 8 C pz 247 -0.130308 10 C pz 92 0.119354 4 C pz 487 -0.113176 18 O pz 13 -0.112171 1 O pz Vector 64 Occ=0.000000D+00 E= 8.131228D-03 MO Center= -5.6D-01, -3.6D-01, -7.3D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 0.247378 12 N s 288 -0.211319 11 C pz 42 0.203694 2 N pz 226 0.203260 9 C pz 507 0.202466 19 H s 284 -0.193812 11 C pz 38 0.182889 2 N pz 429 -0.182109 16 N pz 222 0.170358 9 C pz 280 -0.166201 11 C pz Vector 65 Occ=0.000000D+00 E= 1.582189D-02 MO Center= 2.2D+00, -1.3D-01, 8.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 312 0.271274 12 N py 537 0.259398 22 H s 313 0.245600 12 N pz 308 0.240222 12 N py 287 0.233286 11 C py 317 0.223856 12 N pz 131 -0.206417 5 C px 199 0.206660 8 C px 309 0.199619 12 N pz 341 -0.196638 13 O py Vector 66 Occ=0.000000D+00 E= 6.335052D-02 MO Center= -2.9D-01, -3.2D-02, -1.9D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.774019 7 C s 527 -0.541975 21 H s 507 -0.487214 19 H s 130 -0.483982 5 C s 149 0.381534 6 H s 259 -0.343356 10 C pz 131 0.328014 5 C px 433 -0.296520 16 N pz 165 0.280091 7 C s 429 -0.244883 16 N pz Vector 67 Occ=0.000000D+00 E= 9.094656D-02 MO Center= -3.2D-01, 1.2D-01, -2.3D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.289265 7 C s 133 4.356001 5 C pz 130 -3.842767 5 C s 517 -2.586780 20 H s 430 2.159011 16 N s 199 2.103894 8 C px 102 1.976857 4 C px 172 1.965953 7 C pz 43 1.856679 2 N s 314 1.684184 12 N s Vector 68 Occ=0.000000D+00 E= 1.066455D-01 MO Center= -1.0D-02, 1.7D+00, -2.8D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.733088 7 C s 130 -3.421892 5 C s 133 2.538398 5 C pz 229 -2.306540 9 C py 547 2.313291 23 H s 200 2.240498 8 C py 257 1.939344 10 C px 314 -1.801198 12 N s 430 -1.657328 16 N s 507 -1.660216 19 H s Vector 69 Occ=0.000000D+00 E= 1.099163D-01 MO Center= 1.3D+00, -1.1D+00, 5.6D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 6.196419 22 H s 287 5.045596 11 C py 169 3.296703 7 C s 286 -2.874884 11 C px 229 2.680635 9 C py 103 -2.509754 4 C py 527 -1.802445 21 H s 547 -1.797291 23 H s 130 -1.767205 5 C s 132 1.735684 5 C py Vector 70 Occ=0.000000D+00 E= 1.167706D-01 MO Center= -2.1D+00, -2.3D-01, -1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.315831 6 H s 169 4.967579 7 C s 131 3.782962 5 C px 130 -3.533517 5 C s 517 -2.868014 20 H s 198 -1.675774 8 C s 101 -1.449647 4 C s 256 -1.413496 10 C s 285 -1.356142 11 C s 201 1.347875 8 C pz Vector 71 Occ=0.000000D+00 E= 1.322845D-01 MO Center= -4.1D-01, -7.0D-02, -7.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.296200 2 N s 517 -3.291911 20 H s 527 3.117997 21 H s 131 -2.947790 5 C px 430 2.943020 16 N s 103 2.132471 4 C py 170 2.047499 7 C px 199 1.997918 8 C px 149 -1.762226 6 H s 537 1.550044 22 H s Vector 72 Occ=0.000000D+00 E= 1.331817D-01 MO Center= -2.8D-01, -1.5D-01, -4.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 4.004574 5 C px 517 3.357450 20 H s 149 3.314330 6 H s 507 -3.104460 19 H s 537 -2.967676 22 H s 286 2.508036 11 C px 169 2.257422 7 C s 170 -1.940144 7 C px 200 1.779356 8 C py 43 -1.665377 2 N s Vector 73 Occ=0.000000D+00 E= 1.349131D-01 MO Center= -1.6D+00, -1.4D-01, -2.5D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 527 -4.308151 21 H s 507 4.170772 19 H s 537 -1.981692 22 H s 171 1.821222 7 C py 103 -1.505684 4 C py 200 -1.334073 8 C py 43 -1.190236 2 N s 257 -1.187525 10 C px 228 1.073838 9 C px 132 0.979398 5 C py Vector 74 Occ=0.000000D+00 E= 1.499989D-01 MO Center= 1.3D+00, -2.1D-01, 3.7D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.992575 10 C px 314 -7.537854 12 N s 102 6.273631 4 C px 199 6.125680 8 C px 43 5.095673 2 N s 430 4.847263 16 N s 103 4.664894 4 C py 259 3.944212 10 C pz 169 3.829437 7 C s 228 -3.582859 9 C px Vector 75 Occ=0.000000D+00 E= 1.584412D-01 MO Center= -8.6D-01, 3.9D-01, 2.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.361780 16 N s 43 5.435022 2 N s 130 -5.086566 5 C s 149 3.898526 6 H s 169 3.360957 7 C s 517 3.212529 20 H s 199 3.050357 8 C px 198 -2.770559 8 C s 102 2.744258 4 C px 256 -2.720692 10 C s Vector 76 Occ=0.000000D+00 E= 1.640829D-01 MO Center= -4.4D-01, -4.8D-03, -2.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 27.117222 7 C s 133 12.490780 5 C pz 130 -11.691127 5 C s 172 8.461395 7 C pz 199 7.908065 8 C px 430 7.553412 16 N s 102 7.325950 4 C px 43 5.950849 2 N s 131 -5.459028 5 C px 198 -5.356524 8 C s Vector 77 Occ=0.000000D+00 E= 1.705601D-01 MO Center= 1.1D-01, -6.1D-02, -8.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 5.267050 5 C py 169 -4.927029 7 C s 171 -3.496157 7 C py 527 3.029568 21 H s 314 -2.631086 12 N s 130 2.440780 5 C s 200 -2.349879 8 C py 432 2.034416 16 N py 257 1.991899 10 C px 537 -1.925728 22 H s Vector 78 Occ=0.000000D+00 E= 1.740753D-01 MO Center= -8.9D-01, 1.4D-02, -9.7D-03, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 6.865628 8 C py 103 6.202502 4 C py 430 -6.156385 16 N s 43 5.403630 2 N s 527 -4.092327 21 H s 507 3.948450 19 H s 132 -3.421000 5 C py 199 -2.849803 8 C px 171 2.715911 7 C py 537 2.484283 22 H s Vector 79 Occ=0.000000D+00 E= 1.844876D-01 MO Center= -1.7D-01, -2.1D-01, -7.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.895860 7 C s 133 5.623964 5 C pz 130 -5.505113 5 C s 102 3.940473 4 C px 199 3.024398 8 C px 132 2.880029 5 C py 507 -2.894411 19 H s 171 -2.863234 7 C py 198 -2.607990 8 C s 430 2.457926 16 N s Vector 80 Occ=0.000000D+00 E= 1.853527D-01 MO Center= 6.6D-01, 3.5D-01, 1.7D-03, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 4.551060 16 N s 229 4.215514 9 C py 537 3.636506 22 H s 130 -3.514073 5 C s 43 3.135753 2 N s 199 2.968445 8 C px 256 -2.910364 10 C s 200 -2.694662 8 C py 198 -2.638106 8 C s 401 -2.590247 15 O s Vector 81 Occ=0.000000D+00 E= 1.964309D-01 MO Center= 1.1D+00, 7.2D-02, 3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.306049 7 C s 133 5.118017 5 C pz 287 -4.962236 11 C py 199 4.591800 8 C px 43 4.279980 2 N s 102 4.144705 4 C px 130 -4.041189 5 C s 537 -3.818157 22 H s 343 3.786417 13 O s 172 3.613844 7 C pz Vector 82 Occ=0.000000D+00 E= 2.010339D-01 MO Center= 2.0D-01, 3.8D-01, 1.9D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.126794 12 N s 43 6.212674 2 N s 132 4.584613 5 C py 257 -4.595346 10 C px 230 3.911271 9 C pz 228 3.890772 9 C px 201 -3.428530 8 C pz 229 3.278043 9 C py 547 -2.465941 23 H s 343 -2.180295 13 O s Vector 83 Occ=0.000000D+00 E= 2.062463D-01 MO Center= 3.9D-01, -5.9D-01, 2.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.394627 7 C s 286 5.145298 11 C px 287 -5.122064 11 C py 537 -5.108355 22 H s 257 -4.937482 10 C px 43 3.958270 2 N s 314 3.343551 12 N s 132 -3.254918 5 C py 259 -3.175309 10 C pz 103 2.692360 4 C py Vector 84 Occ=0.000000D+00 E= 2.096239D-01 MO Center= -2.1D-01, -4.7D-01, -4.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.602577 7 C s 314 10.132167 12 N s 257 -9.332078 10 C px 228 4.632824 9 C px 133 4.432194 5 C pz 130 -3.915840 5 C s 517 -3.828101 20 H s 286 3.712621 11 C px 372 -3.213562 14 O s 170 2.456772 7 C px Vector 85 Occ=0.000000D+00 E= 2.137622D-01 MO Center= 7.9D-01, -5.2D-01, -1.1D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.525455 7 C s 287 5.724310 11 C py 199 5.661332 8 C px 537 4.513928 22 H s 430 4.382510 16 N s 372 -3.937238 14 O s 131 -3.864503 5 C px 228 -3.841650 9 C px 133 3.551354 5 C pz 130 -3.332947 5 C s Vector 86 Occ=0.000000D+00 E= 2.185868D-01 MO Center= -7.0D-01, -7.2D-01, -8.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.540942 7 C s 286 -5.628224 11 C px 133 4.787703 5 C pz 102 4.051799 4 C px 131 -3.820406 5 C px 537 3.541237 22 H s 149 -3.429589 6 H s 287 3.118506 11 C py 527 -3.125601 21 H s 130 -2.885814 5 C s Vector 87 Occ=0.000000D+00 E= 2.239824D-01 MO Center= -8.0D-02, 5.1D-01, 6.7D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.614537 7 C s 130 -7.540571 5 C s 430 -4.926589 16 N s 133 4.678851 5 C pz 172 4.651409 7 C pz 198 -4.174469 8 C s 537 4.194505 22 H s 459 3.959737 17 O s 102 3.772637 4 C px 259 3.695088 10 C pz Vector 88 Occ=0.000000D+00 E= 2.279358D-01 MO Center= -1.5D+00, 2.5D-02, -8.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.118947 7 C s 130 -8.626549 5 C s 131 7.942011 5 C px 149 7.035483 6 H s 104 3.983376 4 C pz 201 3.421371 8 C pz 198 -3.399319 8 C s 517 -3.187569 20 H s 43 3.063549 2 N s 200 3.075273 8 C py Vector 89 Occ=0.000000D+00 E= 2.369394D-01 MO Center= 3.3D-01, 2.5D-01, 4.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 229 -7.584797 9 C py 43 6.945384 2 N s 103 6.519995 4 C py 200 5.881035 8 C py 259 5.723932 10 C pz 102 5.070206 4 C px 287 -5.064572 11 C py 258 4.589542 10 C py 169 4.187345 7 C s 372 4.157847 14 O s Vector 90 Occ=0.000000D+00 E= 2.401208D-01 MO Center= 4.5D-01, -4.6D-01, -2.8D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.858909 7 C s 201 -5.860628 8 C pz 230 5.612090 9 C pz 130 -4.380505 5 C s 200 4.270157 8 C py 343 -4.171787 13 O s 104 3.596858 4 C pz 257 -3.555211 10 C px 488 -3.554826 18 O s 537 3.459219 22 H s Vector 91 Occ=0.000000D+00 E= 2.468902D-01 MO Center= -3.5D-01, 4.3D-01, -1.1D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.218094 2 N s 131 -7.951988 5 C px 169 -7.467164 7 C s 517 -6.300726 20 H s 170 6.032903 7 C px 507 5.255337 19 H s 103 5.121983 4 C py 229 -3.894345 9 C py 430 3.725160 16 N s 259 -3.697095 10 C pz Vector 92 Occ=0.000000D+00 E= 2.478215D-01 MO Center= 1.2D-01, 1.3D-01, -4.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.154205 7 C s 314 7.596407 12 N s 130 -6.518478 5 C s 133 5.495987 5 C pz 343 -4.955431 13 O s 287 -4.162325 11 C py 229 -3.860380 9 C py 43 3.771937 2 N s 72 -3.682372 3 O s 172 3.667285 7 C pz Vector 93 Occ=0.000000D+00 E= 2.497849D-01 MO Center= 2.4D-01, 4.3D-01, -5.7D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 12.073050 16 N s 200 -8.980955 8 C py 199 7.323410 8 C px 259 6.588400 10 C pz 257 6.350844 10 C px 372 6.228433 14 O s 229 5.896782 9 C py 131 -5.553821 5 C px 133 -5.383267 5 C pz 317 -5.143591 12 N pz Vector 94 Occ=0.000000D+00 E= 2.530262D-01 MO Center= -1.2D+00, 2.7D-01, -1.1D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.931224 7 C s 130 -8.361484 5 C s 527 7.422232 21 H s 199 6.723542 8 C px 170 5.775009 7 C px 517 -5.258367 20 H s 172 5.148166 7 C pz 133 4.957608 5 C pz 104 4.709984 4 C pz 198 -4.724690 8 C s Vector 95 Occ=0.000000D+00 E= 2.574069D-01 MO Center= -6.2D-01, -4.6D-02, -3.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.799960 7 C s 133 10.936668 5 C pz 131 6.683655 5 C px 43 -5.870250 2 N s 230 5.468855 9 C pz 149 5.232017 6 H s 257 5.047873 10 C px 130 -4.995163 5 C s 288 4.981700 11 C pz 259 -4.948321 10 C pz Vector 96 Occ=0.000000D+00 E= 2.578555D-01 MO Center= 7.5D-01, 2.8D-02, -4.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 14.571516 12 N s 257 -12.198855 10 C px 228 6.835487 9 C px 286 5.456399 11 C px 430 4.870281 16 N s 343 -4.578135 13 O s 507 4.575914 19 H s 199 -4.494033 8 C px 102 -4.318466 4 C px 200 -3.700927 8 C py Vector 97 Occ=0.000000D+00 E= 2.610405D-01 MO Center= 2.2D-01, 2.3D-02, -2.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 7.597568 9 C px 459 -6.358227 17 O s 199 -6.172973 8 C px 431 6.157370 16 N px 488 5.691753 18 O s 257 -4.971643 10 C px 537 4.945872 22 H s 432 3.375630 16 N py 14 2.931006 1 O s 433 2.911306 16 N pz Vector 98 Occ=0.000000D+00 E= 2.712709D-01 MO Center= -2.9D-01, -5.5D-01, -2.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 30.718851 7 C s 133 12.568526 5 C pz 130 -12.015247 5 C s 172 9.427671 7 C pz 228 8.468213 9 C px 286 8.238993 11 C px 257 -7.140273 10 C px 198 -5.977591 8 C s 287 5.910079 11 C py 103 -5.074621 4 C py Vector 99 Occ=0.000000D+00 E= 2.837269D-01 MO Center= -5.5D-01, 3.2D-01, -1.0D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.903468 16 N s 200 -12.686681 8 C py 199 10.214567 8 C px 103 -10.001133 4 C py 169 9.972393 7 C s 43 -8.319323 2 N s 132 6.054297 5 C py 257 5.960488 10 C px 130 -5.483319 5 C s 14 5.339789 1 O s Vector 100 Occ=0.000000D+00 E= 2.859633D-01 MO Center= -6.0D-01, -3.3D-01, -3.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.763754 2 N s 430 8.838277 16 N s 103 6.618428 4 C py 14 -5.701916 1 O s 131 5.703150 5 C px 149 5.157129 6 H s 256 -4.836552 10 C s 459 -4.358242 17 O s 517 4.124146 20 H s 227 -3.976568 9 C s Vector 101 Occ=0.000000D+00 E= 2.881439D-01 MO Center= 4.0D-01, -4.6D-01, 2.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 22.006335 10 C px 43 17.735924 2 N s 314 -17.179548 12 N s 102 14.301707 4 C px 103 11.162914 4 C py 169 10.551668 7 C s 286 -10.064289 11 C px 104 9.039477 4 C pz 259 8.434543 10 C pz 228 -8.130569 9 C px Vector 102 Occ=0.000000D+00 E= 2.915576D-01 MO Center= -6.8D-01, 2.4D-01, -4.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 30.754284 7 C s 133 14.706878 5 C pz 430 12.547261 16 N s 130 -11.445495 5 C s 199 9.524253 8 C px 172 8.440404 7 C pz 43 8.219724 2 N s 132 -7.484441 5 C py 14 -7.052073 1 O s 102 6.473446 4 C px Vector 103 Occ=0.000000D+00 E= 2.954971D-01 MO Center= -7.1D-01, -4.9D-02, -7.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 25.119438 7 C s 130 -14.982022 5 C s 133 13.265455 5 C pz 430 10.259644 16 N s 199 10.048613 8 C px 102 9.905656 4 C px 43 8.302716 2 N s 198 -7.194013 8 C s 488 -6.266469 18 O s 101 -6.167282 4 C s Vector 104 Occ=0.000000D+00 E= 2.961805D-01 MO Center= -7.0D-02, -6.3D-01, -6.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.646794 2 N s 103 11.391762 4 C py 169 10.361629 7 C s 132 -7.647380 5 C py 287 -6.309538 11 C py 104 6.215925 4 C pz 14 -5.596656 1 O s 201 5.559373 8 C pz 130 -5.465378 5 C s 286 5.459726 11 C px Vector 105 Occ=0.000000D+00 E= 3.000531D-01 MO Center= -4.2D-01, 1.2D-01, -6.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.850643 7 C s 133 15.951016 5 C pz 314 13.238431 12 N s 130 -10.620865 5 C s 257 -10.082544 10 C px 200 8.893517 8 C py 259 -8.431413 10 C pz 230 5.323996 9 C pz 288 5.345832 11 C pz 102 5.042406 4 C px Vector 106 Occ=0.000000D+00 E= 3.026678D-01 MO Center= -5.4D-01, -1.2D+00, -4.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.385808 7 C s 44 -6.922735 2 N px 132 6.537186 5 C py 133 5.856704 5 C pz 314 -5.869850 12 N s 257 5.727276 10 C px 430 -5.290107 16 N s 72 -5.229970 3 O s 488 4.518301 18 O s 102 4.245970 4 C px Vector 107 Occ=0.000000D+00 E= 3.089222D-01 MO Center= 6.2D-01, -6.4D-02, 1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 16.624818 12 N s 430 -16.539124 16 N s 257 -14.363704 10 C px 199 -10.742724 8 C px 43 -10.429231 2 N s 200 9.328506 8 C py 229 -8.423482 9 C py 103 -7.444238 4 C py 169 -6.889314 7 C s 133 -6.470909 5 C pz Vector 108 Occ=0.000000D+00 E= 3.147165D-01 MO Center= 7.1D-01, -1.3D-01, 1.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 11.854233 16 N s 169 6.858231 7 C s 314 5.571359 12 N s 257 -5.244422 10 C px 130 -4.699298 5 C s 488 -4.027025 18 O s 199 3.864408 8 C px 200 -3.765143 8 C py 286 3.779796 11 C px 537 -3.003526 22 H s Vector 109 Occ=0.000000D+00 E= 3.200987D-01 MO Center= -4.4D-01, 6.8D-01, -1.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.202879 2 N s 430 12.250990 16 N s 102 8.511518 4 C px 459 -8.386460 17 O s 131 -7.961898 5 C px 169 6.695116 7 C s 200 -6.611227 8 C py 431 6.349642 16 N px 132 5.326065 5 C py 286 -5.094042 11 C px Vector 110 Occ=0.000000D+00 E= 3.279029D-01 MO Center= -4.3D-01, 2.2D-01, -1.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.724387 2 N s 430 -11.783678 16 N s 200 10.807416 8 C py 103 9.340855 4 C py 132 -7.174796 5 C py 459 6.817087 17 O s 314 6.508536 12 N s 432 -4.679433 16 N py 258 4.623478 10 C py 72 -3.768334 3 O s Vector 111 Occ=0.000000D+00 E= 3.330983D-01 MO Center= -1.7D-01, 2.3D-01, -5.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.100786 7 C s 430 11.764047 16 N s 130 -10.491485 5 C s 133 9.939394 5 C pz 43 9.653491 2 N s 199 9.296228 8 C px 102 7.467698 4 C px 200 -7.304762 8 C py 132 6.465746 5 C py 256 -5.344659 10 C s Vector 112 Occ=0.000000D+00 E= 3.415268D-01 MO Center= -6.1D-01, 6.1D-02, 6.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.179498 7 C s 430 17.702534 16 N s 133 11.358882 5 C pz 199 10.532492 8 C px 130 -8.888372 5 C s 132 -8.254556 5 C py 172 5.766952 7 C pz 104 -5.414707 4 C pz 43 -4.594288 2 N s 314 -4.587582 12 N s Vector 113 Occ=0.000000D+00 E= 3.433430D-01 MO Center= -6.1D-01, 7.0D-02, -5.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 6.038144 7 C s 43 5.713380 2 N s 102 4.655662 4 C px 130 -4.621389 5 C s 131 -3.795735 5 C px 199 3.546644 8 C px 103 3.380678 4 C py 170 3.229016 7 C px 172 2.817382 7 C pz 198 -2.745834 8 C s Vector 114 Occ=0.000000D+00 E= 3.525657D-01 MO Center= 1.1D+00, -2.0D-01, 2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.582407 7 C s 133 8.738492 5 C pz 316 -8.499986 12 N py 430 6.361852 16 N s 102 6.135778 4 C px 228 6.109997 9 C px 130 -5.545724 5 C s 372 -4.914275 14 O s 343 4.757451 13 O s 230 4.001522 9 C pz Vector 115 Occ=0.000000D+00 E= 3.544775D-01 MO Center= 6.4D-02, -1.9D-01, -2.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.064551 7 C s 43 15.995314 2 N s 133 9.453496 5 C pz 130 -8.780870 5 C s 102 6.431500 4 C px 314 -5.081855 12 N s 227 -4.328119 9 C s 198 -4.259130 8 C s 172 4.082468 7 C pz 103 4.028624 4 C py Vector 116 Occ=0.000000D+00 E= 3.597532D-01 MO Center= -3.3D-01, 2.5D-01, 3.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 6.128835 18 O s 132 5.970820 5 C py 431 5.876592 16 N px 430 -5.180153 16 N s 459 -4.676010 17 O s 432 4.509701 16 N py 199 -4.213659 8 C px 104 -3.817495 4 C pz 286 3.647434 11 C px 433 3.400346 16 N pz Vector 117 Occ=0.000000D+00 E= 3.651035D-01 MO Center= -8.7D-02, -4.6D-01, 2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.640380 10 C px 287 -8.781824 11 C py 228 -7.878302 9 C px 199 7.816731 8 C px 286 -6.795139 11 C px 200 -6.498681 8 C py 44 -5.982386 2 N px 102 5.809173 4 C px 430 5.707005 16 N s 72 -4.756872 3 O s Vector 118 Occ=0.000000D+00 E= 3.679690D-01 MO Center= 7.5D-02, -2.1D-01, 3.5D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.723789 16 N s 132 -11.628421 5 C py 199 8.054523 8 C px 44 7.697072 2 N px 488 -7.721407 18 O s 169 7.154374 7 C s 201 6.860418 8 C pz 287 6.683335 11 C py 72 5.827437 3 O s 431 -5.584604 16 N px Vector 119 Occ=0.000000D+00 E= 3.738639D-01 MO Center= -3.7D-01, 2.3D-01, -1.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.424470 2 N s 229 -9.868735 9 C py 103 9.479012 4 C py 258 8.059683 10 C py 287 -7.272623 11 C py 104 5.753748 4 C pz 133 -4.595212 5 C pz 259 4.466796 10 C pz 169 -4.427996 7 C s 314 -4.043133 12 N s Vector 120 Occ=0.000000D+00 E= 3.838339D-01 MO Center= -2.3D-01, -3.2D-01, -1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.112503 7 C s 257 10.242187 10 C px 430 -8.089295 16 N s 102 7.337028 4 C px 286 -6.923187 11 C px 228 -5.357780 9 C px 201 4.970726 8 C pz 314 -4.860703 12 N s 259 4.257497 10 C pz 258 4.051075 10 C py Vector 121 Occ=0.000000D+00 E= 3.855105D-01 MO Center= 4.1D-01, 4.2D-02, 1.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.147651 7 C s 286 -7.882609 11 C px 257 6.192162 10 C px 104 5.921981 4 C pz 314 5.689280 12 N s 288 -5.031974 11 C pz 315 -4.562098 12 N px 537 4.575567 22 H s 130 -4.493788 5 C s 223 3.811891 9 C s Vector 122 Occ=0.000000D+00 E= 3.897599D-01 MO Center= 3.7D-01, -6.5D-01, 1.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 12.903300 12 N s 43 10.034648 2 N s 44 -8.694342 2 N px 130 -8.255734 5 C s 132 8.231251 5 C py 102 7.908616 4 C px 200 -7.166731 8 C py 430 7.025534 16 N s 72 -6.879207 3 O s 229 6.703860 9 C py Vector 123 Occ=0.000000D+00 E= 3.916445D-01 MO Center= 2.8D-01, 2.0D-01, 2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 9.488752 5 C px 102 -8.175732 4 C px 43 -7.031675 2 N s 317 -6.321605 12 N pz 132 -6.112319 5 C py 44 5.522093 2 N px 286 4.746770 11 C px 343 -4.734497 13 O s 72 4.385630 3 O s 201 -4.385643 8 C pz Vector 124 Occ=0.000000D+00 E= 3.997153D-01 MO Center= 6.0D-01, 4.3D-01, 4.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.781333 12 N s 132 -7.347520 5 C py 169 6.830508 7 C s 430 6.408584 16 N s 431 -6.276760 16 N px 488 -5.819925 18 O s 199 5.455125 8 C px 130 -4.588558 5 C s 228 -4.078423 9 C px 103 3.985080 4 C py Vector 125 Occ=0.000000D+00 E= 4.042890D-01 MO Center= -3.5D-01, 2.3D-01, -3.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.010945 7 C s 133 7.961785 5 C pz 229 -7.460651 9 C py 132 -7.140914 5 C py 200 7.098609 8 C py 230 6.266499 9 C pz 257 -6.137429 10 C px 259 -5.756549 10 C pz 201 -5.481369 8 C pz 130 -4.916046 5 C s Vector 126 Occ=0.000000D+00 E= 4.052261D-01 MO Center= -4.4D-01, 7.8D-01, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.158633 7 C s 43 9.334775 2 N s 257 -7.883752 10 C px 286 6.531283 11 C px 314 6.321135 12 N s 131 -6.211237 5 C px 431 -5.723906 16 N px 132 5.581291 5 C py 316 5.321134 12 N py 130 -4.891498 5 C s Vector 127 Occ=0.000000D+00 E= 4.060205D-01 MO Center= -4.2D-01, -1.9D-01, -3.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.878025 7 C s 133 5.742857 5 C pz 430 -5.631730 16 N s 131 5.034209 5 C px 102 -4.647539 4 C px 44 4.469060 2 N px 286 4.380296 11 C px 317 -4.025480 12 N pz 104 -3.863877 4 C pz 199 -3.402184 8 C px Vector 128 Occ=0.000000D+00 E= 4.145186D-01 MO Center= -3.5D-01, 3.8D-01, -2.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 5.109767 5 C pz 401 4.310188 15 O s 488 -4.249401 18 O s 201 -4.195677 8 C pz 286 -4.137009 11 C px 546 -3.723583 23 H s 431 -3.694923 16 N px 230 3.641690 9 C pz 104 -3.386477 4 C pz 102 3.360301 4 C px Vector 129 Occ=0.000000D+00 E= 4.174465D-01 MO Center= 1.1D+00, -1.1D-01, 2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.066366 7 C s 287 -5.513460 11 C py 103 4.516863 4 C py 172 4.330614 7 C pz 200 -4.266565 8 C py 314 4.148643 12 N s 316 4.090163 12 N py 256 -3.932003 10 C s 46 3.775991 2 N pz 14 -3.675791 1 O s Vector 130 Occ=0.000000D+00 E= 4.222816D-01 MO Center= 4.5D-01, -1.7D-01, 1.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.645967 7 C s 286 11.248807 11 C px 257 -8.162542 10 C px 103 -7.386643 4 C py 102 -6.471873 4 C px 259 -6.156751 10 C pz 317 6.136310 12 N pz 130 -6.002712 5 C s 131 5.703825 5 C px 258 -5.256056 10 C py Vector 131 Occ=0.000000D+00 E= 4.257032D-01 MO Center= -2.4D-02, 2.7D-01, 2.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.467147 7 C s 130 -14.872236 5 C s 430 12.455400 16 N s 132 -9.338353 5 C py 198 -7.711661 8 C s 199 6.601227 8 C px 101 -6.113487 4 C s 432 -6.078472 16 N py 102 5.915572 4 C px 201 5.931450 8 C pz Vector 132 Occ=0.000000D+00 E= 4.282718D-01 MO Center= 5.9D-01, 4.6D-01, 3.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 9.730072 8 C px 257 9.051772 10 C px 228 -8.712979 9 C px 169 8.388987 7 C s 133 7.993353 5 C pz 287 -6.655908 11 C py 431 -5.979329 16 N px 230 5.860109 9 C pz 315 -5.411421 12 N px 102 5.181326 4 C px Vector 133 Occ=0.000000D+00 E= 4.327672D-01 MO Center= -6.5D-02, 3.8D-01, -5.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 27.141116 7 C s 130 -9.178196 5 C s 228 6.610460 9 C px 316 -5.087636 12 N py 43 4.724049 2 N s 198 -4.603066 8 C s 104 4.468839 4 C pz 165 4.477785 7 C s 172 4.292827 7 C pz 517 -4.216873 20 H s Vector 134 Occ=0.000000D+00 E= 4.356859D-01 MO Center= -4.2D-01, 3.0D-01, 9.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 201 10.491774 8 C pz 131 7.772388 5 C px 200 -6.006621 8 C py 133 -5.665160 5 C pz 433 -5.591106 16 N pz 199 -5.190318 8 C px 230 -5.124571 9 C pz 315 -4.005893 12 N px 43 -3.911991 2 N s 102 -3.616741 4 C px Vector 135 Occ=0.000000D+00 E= 4.399090D-01 MO Center= 8.0D-01, -1.4D-01, 3.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 24.994943 10 C px 102 16.301483 4 C px 286 -15.414344 11 C px 199 15.119579 8 C px 228 -14.726229 9 C px 44 -10.522740 2 N px 259 9.189159 10 C pz 314 -8.832093 12 N s 131 -8.094781 5 C px 431 -7.450501 16 N px Vector 136 Occ=0.000000D+00 E= 4.427197D-01 MO Center= 3.6D-02, -5.6D-01, 1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 8.548367 4 C py 286 -7.666509 11 C px 45 -6.617453 2 N py 229 6.423514 9 C py 102 6.202529 4 C px 104 4.939325 4 C pz 228 4.706707 9 C px 314 4.634106 12 N s 199 -4.310177 8 C px 537 4.246480 22 H s Vector 137 Occ=0.000000D+00 E= 4.507822D-01 MO Center= -8.7D-02, 9.6D-02, -6.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.786083 7 C s 133 8.998201 5 C pz 130 -8.016125 5 C s 132 7.559844 5 C py 257 -7.321309 10 C px 286 6.482633 11 C px 43 5.526324 2 N s 433 5.368583 16 N pz 201 -4.797547 8 C pz 401 4.710149 15 O s Vector 138 Occ=0.000000D+00 E= 4.513017D-01 MO Center= -4.2D-01, 6.9D-01, -6.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 13.472879 8 C py 199 -9.838821 8 C px 432 -8.835132 16 N py 228 7.444099 9 C px 257 -7.415418 10 C px 229 -6.220541 9 C py 131 5.741134 5 C px 104 5.620109 4 C pz 132 -4.803873 5 C py 459 4.636751 17 O s Vector 139 Occ=0.000000D+00 E= 4.568459D-01 MO Center= 6.4D-01, -2.7D-01, 1.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 259 10.235182 10 C pz 287 -8.930369 11 C py 257 7.927140 10 C px 200 -7.208600 8 C py 430 6.852207 16 N s 132 -6.791799 5 C py 343 -6.773930 13 O s 230 -6.729798 9 C pz 43 -6.303678 2 N s 546 -5.865444 23 H s Vector 140 Occ=0.000000D+00 E= 4.599233D-01 MO Center= 2.1D-01, -9.1D-01, 3.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.773318 7 C s 287 10.273562 11 C py 104 -9.747788 4 C pz 258 -9.306650 10 C py 133 8.315583 5 C pz 46 6.686997 2 N pz 130 -6.537121 5 C s 103 -6.448111 4 C py 288 5.217086 11 C pz 286 4.811596 11 C px Vector 141 Occ=0.000000D+00 E= 4.647514D-01 MO Center= 1.0D-01, -2.2D-01, 4.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 13.579230 5 C py 103 -8.360800 4 C py 314 7.812938 12 N s 45 7.568971 2 N py 228 6.950999 9 C px 200 -6.668537 8 C py 546 -6.497314 23 H s 257 -6.370383 10 C px 401 6.294037 15 O s 432 6.312511 16 N py Vector 142 Occ=0.000000D+00 E= 4.720803D-01 MO Center= 3.5D-01, -4.1D-01, -2.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.200226 4 C s 133 6.479421 5 C pz 169 6.459669 7 C s 43 6.417994 2 N s 130 -6.379824 5 C s 431 6.336356 16 N px 258 5.396894 10 C py 228 5.142735 9 C px 401 -4.920831 15 O s 488 4.751259 18 O s Vector 143 Occ=0.000000D+00 E= 4.744847D-01 MO Center= 4.1D-01, 7.6D-02, 3.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 9.056210 11 C px 257 -8.055046 10 C px 44 7.957770 2 N px 372 7.892898 14 O s 131 7.277751 5 C px 133 6.958582 5 C pz 401 -6.968052 15 O s 316 6.879498 12 N py 104 -6.839103 4 C pz 102 -5.881072 4 C px Vector 144 Occ=0.000000D+00 E= 4.773694D-01 MO Center= 4.3D-02, -2.3D-01, -2.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 9.334406 5 C py 169 -8.197102 7 C s 45 7.628719 2 N py 14 7.363125 1 O s 43 -7.380144 2 N s 430 -6.438908 16 N s 103 -6.164991 4 C py 228 -6.164967 9 C px 200 -5.883194 8 C py 372 5.900573 14 O s Vector 145 Occ=0.000000D+00 E= 4.863831D-01 MO Center= -7.7D-01, -2.8D-01, -5.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 13.577515 16 N s 199 9.046443 8 C px 257 8.807711 10 C px 401 7.933106 15 O s 132 -7.295933 5 C py 431 -6.984550 16 N px 546 -6.425925 23 H s 228 -6.031296 9 C px 194 5.404172 8 C s 432 5.304006 16 N py Vector 146 Occ=0.000000D+00 E= 4.980066D-01 MO Center= 1.1D+00, -4.0D-03, 4.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.774779 7 C s 314 19.566803 12 N s 133 12.203922 5 C pz 130 -12.116331 5 C s 343 -9.382264 13 O s 372 -8.846191 14 O s 229 -8.084962 9 C py 287 -8.089262 11 C py 102 7.154932 4 C px 258 6.243877 10 C py Vector 147 Occ=0.000000D+00 E= 5.033614D-01 MO Center= -7.3D-01, 5.3D-01, -1.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -12.035088 16 N s 200 11.314406 8 C py 432 -11.116542 16 N py 169 -9.998777 7 C s 459 8.905572 17 O s 194 -6.719388 8 C s 132 -6.086459 5 C py 229 -6.031644 9 C py 43 -5.484852 2 N s 199 -5.152345 8 C px Vector 148 Occ=0.000000D+00 E= 5.098271D-01 MO Center= 2.6D-01, -2.2D-02, 2.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 18.579293 2 N s 314 14.558037 12 N s 257 -14.116464 10 C px 132 7.866640 5 C py 430 7.451809 16 N s 130 -7.007656 5 C s 72 -6.939074 3 O s 229 6.686872 9 C py 14 -5.769856 1 O s 401 -5.635417 15 O s Vector 149 Occ=0.000000D+00 E= 5.170707D-01 MO Center= -3.4D-02, -1.1D-02, 1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 16.801344 12 N s 43 16.590877 2 N s 169 -12.277096 7 C s 257 -10.551468 10 C px 200 9.865443 8 C py 72 -7.131349 3 O s 14 -6.813992 1 O s 133 -6.754793 5 C pz 104 6.675075 4 C pz 315 5.943611 12 N px Vector 150 Occ=0.000000D+00 E= 5.203221D-01 MO Center= 8.5D-01, -7.2D-02, 5.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 33.479525 12 N s 257 -19.466165 10 C px 169 17.865952 7 C s 372 -12.864827 14 O s 259 -12.447394 10 C pz 43 -11.104368 2 N s 130 -10.162865 5 C s 315 8.456743 12 N px 133 7.793664 5 C pz 430 -7.788518 16 N s Vector 151 Occ=0.000000D+00 E= 5.365255D-01 MO Center= -9.0D-01, -9.5D-02, -2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.647558 7 C s 430 10.798607 16 N s 103 7.408535 4 C py 314 7.397453 12 N s 431 -7.153377 16 N px 199 6.927169 8 C px 401 5.741394 15 O s 488 -5.712000 18 O s 133 5.601016 5 C pz 102 5.312143 4 C px Vector 152 Occ=0.000000D+00 E= 5.428202D-01 MO Center= -7.0D-01, -1.4D-02, -5.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 28.262248 2 N s 430 -24.834999 16 N s 14 -12.371921 1 O s 169 12.374667 7 C s 459 11.004760 17 O s 103 10.611565 4 C py 401 10.229482 15 O s 102 8.918903 4 C px 488 8.479222 18 O s 45 -7.553645 2 N py Vector 153 Occ=0.000000D+00 E= 5.562212D-01 MO Center= -3.1D-01, 5.7D-02, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -19.371790 12 N s 169 18.807874 7 C s 257 18.673815 10 C px 43 13.575691 2 N s 102 11.548651 4 C px 133 11.508582 5 C pz 343 10.914454 13 O s 126 -9.053713 5 C s 199 8.839827 8 C px 103 8.696251 4 C py Vector 154 Occ=0.000000D+00 E= 5.626288D-01 MO Center= 2.9D-01, -3.0D-01, -6.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.477564 11 C s 169 8.566924 7 C s 430 7.777874 16 N s 43 -7.580287 2 N s 133 6.097544 5 C pz 343 -6.121719 13 O s 130 -5.238611 5 C s 199 4.825492 8 C px 372 4.334623 14 O s 14 3.993871 1 O s Vector 155 Occ=0.000000D+00 E= 5.695255D-01 MO Center= -2.4D-02, 4.9D-02, -5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.732987 2 N s 430 -14.494442 16 N s 488 13.711476 18 O s 343 11.501172 13 O s 372 -9.124237 14 O s 103 8.577621 4 C py 200 8.227658 8 C py 14 -7.649731 1 O s 316 -7.474521 12 N py 431 7.387643 16 N px Vector 156 Occ=0.000000D+00 E= 5.813127D-01 MO Center= -3.8D-01, -8.6D-01, -6.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 34.791740 2 N s 72 -16.660557 3 O s 103 15.626749 4 C py 102 14.837992 4 C px 169 12.368213 7 C s 130 -9.828685 5 C s 44 -9.320116 2 N px 430 8.746965 16 N s 372 8.124440 14 O s 199 7.621098 8 C px Vector 157 Occ=0.000000D+00 E= 5.853550D-01 MO Center= 4.0D-01, 7.3D-01, -2.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 32.033587 16 N s 488 -17.291248 18 O s 343 15.213643 13 O s 372 -12.077278 14 O s 199 11.905801 8 C px 169 11.769316 7 C s 200 -11.754908 8 C py 431 -8.880109 16 N px 317 8.368419 12 N pz 257 7.889498 10 C px Vector 158 Occ=0.000000D+00 E= 5.984417D-01 MO Center= -3.0D-01, -2.6D-01, -4.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 16.926326 12 N s 257 -15.191912 10 C px 431 12.981943 16 N px 43 12.025515 2 N s 488 11.811957 18 O s 228 10.161102 9 C px 459 -9.347033 17 O s 132 9.297501 5 C py 199 -9.007595 8 C px 259 -7.553697 10 C pz Vector 159 Occ=0.000000D+00 E= 6.016240D-01 MO Center= -6.1D-01, 3.6D-01, -3.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 29.408146 16 N s 169 26.442321 7 C s 459 -24.882286 17 O s 133 16.495751 5 C pz 72 15.652470 3 O s 432 13.579998 16 N py 372 12.907132 14 O s 14 -12.254061 1 O s 314 -11.620971 12 N s 200 -11.493897 8 C py Vector 160 Occ=0.000000D+00 E= 6.062251D-01 MO Center= -2.2D-01, 3.8D-01, -1.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 20.028573 16 N s 488 -13.168249 18 O s 343 -11.733374 13 O s 372 10.017018 14 O s 316 7.397620 12 N py 317 -7.425705 12 N pz 431 -6.632098 16 N px 194 -6.066338 8 C s 132 -5.534689 5 C py 126 -5.420547 5 C s Vector 161 Occ=0.000000D+00 E= 6.187428D-01 MO Center= -5.3D-01, -5.4D-01, -7.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 14.019259 3 O s 44 13.938040 2 N px 257 -12.067369 10 C px 132 -11.817791 5 C py 286 11.304703 11 C px 14 -11.164085 1 O s 194 9.762208 8 C s 430 -9.629731 16 N s 200 9.121864 8 C py 102 -8.924990 4 C px Vector 162 Occ=0.000000D+00 E= 6.222621D-01 MO Center= 1.3D-01, -3.3D-01, -2.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.753300 7 C s 430 13.030807 16 N s 43 12.674345 2 N s 126 12.420135 5 C s 14 -9.580611 1 O s 130 -8.032279 5 C s 132 -7.991069 5 C py 133 7.374607 5 C pz 194 -7.280223 8 C s 223 6.996296 9 C s Vector 163 Occ=0.000000D+00 E= 6.328899D-01 MO Center= -6.4D-01, -1.1D+00, -3.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.884324 1 O s 72 -18.853696 3 O s 44 -15.482732 2 N px 459 -11.644887 17 O s 132 10.870405 5 C py 45 8.680949 2 N py 488 8.266212 18 O s 432 7.451281 16 N py 46 -6.427635 2 N pz 431 6.219507 16 N px Vector 164 Occ=0.000000D+00 E= 6.422997D-01 MO Center= -7.0D-01, 7.3D-01, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 13.280830 17 O s 488 -13.333388 18 O s 126 -10.777421 5 C s 431 -10.301050 16 N px 432 -7.366543 16 N py 228 -5.547887 9 C px 165 5.010354 7 C s 252 4.136203 10 C s 433 -3.681630 16 N pz 169 3.330394 7 C s Vector 165 Occ=0.000000D+00 E= 6.503952D-01 MO Center= -2.1D-01, -3.5D-01, -6.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.066866 7 C s 44 -12.319840 2 N px 72 -11.816381 3 O s 14 9.091892 1 O s 102 8.441053 4 C px 130 -7.279314 5 C s 133 7.128624 5 C pz 199 5.867733 8 C px 287 -5.802606 11 C py 286 -5.709011 11 C px Vector 166 Occ=0.000000D+00 E= 6.587238D-01 MO Center= -2.1D-01, -2.5D-01, -4.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 12.011164 17 O s 488 -11.304666 18 O s 431 -10.690104 16 N px 132 -10.327443 5 C py 14 -9.247428 1 O s 44 7.024739 2 N px 72 6.955873 3 O s 432 -6.834578 16 N py 223 -6.755429 9 C s 314 6.778875 12 N s Vector 167 Occ=0.000000D+00 E= 6.623215D-01 MO Center= -2.1D-01, 5.0D-01, -6.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.143159 7 C s 459 12.824522 17 O s 252 -11.925657 10 C s 431 -10.061901 16 N px 488 -9.077366 18 O s 430 -7.545796 16 N s 200 7.011636 8 C py 281 6.378663 11 C s 432 -6.167659 16 N py 130 -5.387058 5 C s Vector 168 Occ=0.000000D+00 E= 6.712123D-01 MO Center= -9.5D-01, -2.9D-01, -1.0D+00, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.832553 16 N s 165 -7.342978 7 C s 14 -6.703840 1 O s 43 6.635559 2 N s 169 -6.120962 7 C s 200 -5.290596 8 C py 488 -4.906553 18 O s 103 4.470453 4 C py 199 3.889780 8 C px 431 -3.772323 16 N px Vector 169 Occ=0.000000D+00 E= 6.742855D-01 MO Center= -1.0D+00, 1.0D-01, -6.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.610927 7 C s 43 11.607378 2 N s 194 10.621984 8 C s 133 9.384388 5 C pz 130 -8.617025 5 C s 165 8.551794 7 C s 488 -7.198435 18 O s 97 -7.100412 4 C s 431 -6.987390 16 N px 102 6.424884 4 C px Vector 170 Occ=0.000000D+00 E= 6.773997D-01 MO Center= -1.1D+00, -3.2D-01, -1.2D+00, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.919885 2 N s 97 -13.526139 4 C s 257 9.485096 10 C px 314 -9.244146 12 N s 103 9.053557 4 C py 165 -8.448384 7 C s 223 6.149180 9 C s 14 -5.434397 1 O s 281 5.319011 11 C s 259 5.079660 10 C pz Vector 171 Occ=0.000000D+00 E= 6.791974D-01 MO Center= -1.9D-01, 1.0D-01, -9.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -7.318520 10 C s 223 7.191933 9 C s 430 -7.194297 16 N s 165 5.118100 7 C s 44 -4.778471 2 N px 314 4.378107 12 N s 14 4.167780 1 O s 200 3.886152 8 C py 286 -3.852178 11 C px 72 -3.474398 3 O s Vector 172 Occ=0.000000D+00 E= 6.904924D-01 MO Center= -6.2D-01, -4.2D-01, -7.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.947534 7 C s 430 13.083655 16 N s 43 10.430920 2 N s 199 9.147061 8 C px 72 -9.034097 3 O s 133 8.592539 5 C pz 130 -8.353933 5 C s 102 7.890405 4 C px 44 -7.189353 2 N px 131 -6.134756 5 C px Vector 173 Occ=0.000000D+00 E= 7.009229D-01 MO Center= -3.4D-01, 9.5D-01, -6.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 431 10.167240 16 N px 223 -8.770757 9 C s 314 -8.628477 12 N s 488 7.804300 18 O s 459 -7.753578 17 O s 132 7.500122 5 C py 44 7.354146 2 N px 72 7.178969 3 O s 228 6.716248 9 C px 199 -6.566959 8 C px Vector 174 Occ=0.000000D+00 E= 7.096499D-01 MO Center= 4.7D-02, 1.2D+00, 1.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 10.834590 23 H s 132 -9.417548 5 C py 200 9.416776 8 C py 401 -8.204048 15 O s 432 -8.076393 16 N py 252 -7.293005 10 C s 223 6.857259 9 C s 257 -6.507798 10 C px 228 5.212979 9 C px 169 4.236834 7 C s Vector 175 Occ=0.000000D+00 E= 7.238639D-01 MO Center= -5.2D-01, -3.9D-01, -4.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.005669 5 C s 97 -9.477932 4 C s 169 -8.743309 7 C s 194 -8.351790 8 C s 148 -5.557338 6 H s 133 -4.902459 5 C pz 430 4.603028 16 N s 130 4.133631 5 C s 43 3.893211 2 N s 252 -3.907093 10 C s Vector 176 Occ=0.000000D+00 E= 7.327745D-01 MO Center= -5.8D-02, 3.6D-01, -4.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.261193 7 C s 430 14.216178 16 N s 130 -9.730871 5 C s 199 9.547711 8 C px 165 9.049265 7 C s 546 -7.965015 23 H s 133 7.705579 5 C pz 252 7.069833 10 C s 102 6.857931 4 C px 401 6.726337 15 O s Vector 177 Occ=0.000000D+00 E= 7.381505D-01 MO Center= -3.1D-02, -1.5D-01, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.062031 5 C s 131 -7.932528 5 C px 169 6.752341 7 C s 430 6.161555 16 N s 287 6.075045 11 C py 343 5.013717 13 O s 252 4.725160 10 C s 459 -4.547234 17 O s 317 4.489245 12 N pz 281 -4.370939 11 C s Vector 178 Occ=0.000000D+00 E= 7.436726D-01 MO Center= -3.7D-01, 1.2D-01, -8.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 25.955599 7 C s 130 -10.378231 5 C s 133 8.244443 5 C pz 198 -6.594260 8 C s 228 6.620700 9 C px 194 6.397170 8 C s 43 6.363704 2 N s 172 6.061837 7 C pz 459 -5.953971 17 O s 257 -5.686528 10 C px Vector 179 Occ=0.000000D+00 E= 7.581485D-01 MO Center= 5.5D-01, 2.1D-01, 2.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.020518 7 C s 43 12.230422 2 N s 133 8.174736 5 C pz 130 -7.216942 5 C s 103 6.162115 4 C py 102 5.003496 4 C px 252 4.740459 10 C s 287 -4.575795 11 C py 546 4.581296 23 H s 14 -4.395836 1 O s Vector 180 Occ=0.000000D+00 E= 7.700333D-01 MO Center= 4.3D-01, -2.2D-01, 4.3D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 14.978238 12 N s 169 6.674253 7 C s 165 6.347577 7 C s 281 5.972755 11 C s 97 -5.379704 4 C s 310 -5.311525 12 N s 432 4.593590 16 N py 287 -4.567957 11 C py 315 -4.462492 12 N px 131 4.151133 5 C px Vector 181 Occ=0.000000D+00 E= 7.733869D-01 MO Center= -1.1D+00, -3.1D-01, -1.1D+00, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 30.518570 7 C s 130 -12.426730 5 C s 165 10.590260 7 C s 131 9.087957 5 C px 126 -8.831333 5 C s 148 6.926425 6 H s 172 5.907979 7 C pz 133 5.877672 5 C pz 314 -5.877711 12 N s 198 -5.325067 8 C s Vector 182 Occ=0.000000D+00 E= 7.766702D-01 MO Center= 4.2D-01, -3.0D-01, 3.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.102567 7 C s 546 -9.503511 23 H s 430 9.322445 16 N s 97 8.259247 4 C s 287 -7.413891 11 C py 130 -7.201366 5 C s 536 -6.750090 22 H s 286 6.682925 11 C px 537 -5.734848 22 H s 43 5.434039 2 N s Vector 183 Occ=0.000000D+00 E= 7.838705D-01 MO Center= 1.6D-01, -1.9D-01, -3.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.905188 2 N s 257 10.378258 10 C px 102 10.111783 4 C px 199 9.027001 8 C px 72 -8.238273 3 O s 228 -7.014951 9 C px 126 -6.566857 5 C s 286 -6.553269 11 C px 44 -6.492205 2 N px 130 -6.420871 5 C s Vector 184 Occ=0.000000D+00 E= 7.983135D-01 MO Center= 2.9D-01, -4.3D-01, -2.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.809348 7 C s 130 -9.368640 5 C s 430 9.063570 16 N s 133 8.738891 5 C pz 199 8.717417 8 C px 223 8.195519 9 C s 102 7.857877 4 C px 131 -7.348394 5 C px 97 7.182948 4 C s 252 -6.296802 10 C s Vector 185 Occ=0.000000D+00 E= 8.037023D-01 MO Center= 4.2D-01, 3.2D-02, -9.6D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 13.685829 16 N s 97 10.377725 4 C s 169 10.180280 7 C s 194 -9.781853 8 C s 130 -8.598247 5 C s 43 -7.403543 2 N s 281 -6.431446 11 C s 488 -6.422389 18 O s 252 -6.102649 10 C s 223 5.020664 9 C s Vector 186 Occ=0.000000D+00 E= 8.187681D-01 MO Center= -1.4D-01, -1.7D-01, -5.2D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.120346 7 C s 43 15.221082 2 N s 130 -13.063463 5 C s 133 8.650953 5 C pz 198 -7.359834 8 C s 97 -6.951758 4 C s 223 -6.815498 9 C s 102 6.394208 4 C px 401 6.414808 15 O s 165 6.164318 7 C s Vector 187 Occ=0.000000D+00 E= 8.275705D-01 MO Center= -1.4D-01, -1.7D-01, -2.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 14.326612 16 N s 194 -9.042231 8 C s 223 7.925412 9 C s 165 7.858307 7 C s 43 -7.171891 2 N s 314 -6.861872 12 N s 199 6.695108 8 C px 132 -6.642024 5 C py 169 6.631788 7 C s 488 -5.351078 18 O s Vector 188 Occ=0.000000D+00 E= 8.372153D-01 MO Center= -1.9D-01, 4.2D-01, 2.0D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.966296 9 C s 430 -10.531086 16 N s 252 -8.343628 10 C s 546 -6.582094 23 H s 257 6.488600 10 C px 195 -6.364773 8 C px 128 -6.050825 5 C py 228 -5.693641 9 C px 169 -4.797020 7 C s 432 4.786447 16 N py Vector 189 Occ=0.000000D+00 E= 8.543717D-01 MO Center= -3.4D-01, -4.3D-01, -6.0D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.789482 7 C s 165 13.135640 7 C s 194 -11.512448 8 C s 43 10.803288 2 N s 97 -10.776254 4 C s 130 -10.764585 5 C s 252 -10.464381 10 C s 281 9.741257 11 C s 223 8.118120 9 C s 430 7.196199 16 N s Vector 190 Occ=0.000000D+00 E= 8.653766D-01 MO Center= 5.0D-01, 6.3D-01, 1.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.022149 8 C s 126 -4.911324 5 C s 430 -4.433170 16 N s 546 -3.319745 23 H s 165 -3.137931 7 C s 43 -2.658256 2 N s 401 2.636813 15 O s 103 -2.434837 4 C py 98 -2.280847 4 C px 252 -2.217430 10 C s Vector 191 Occ=0.000000D+00 E= 8.739689D-01 MO Center= -6.4D-02, 1.6D-01, -4.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 10.879431 5 C s 169 -10.557477 7 C s 194 -9.136301 8 C s 430 -9.142173 16 N s 43 -8.631048 2 N s 314 -7.549840 12 N s 102 -7.101648 4 C px 252 6.708848 10 C s 133 -6.637229 5 C pz 199 -6.490365 8 C px Vector 192 Occ=0.000000D+00 E= 8.806291D-01 MO Center= -1.2D-01, -3.2D-01, -2.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.613422 9 C s 194 -10.327338 8 C s 43 10.098458 2 N s 430 9.812161 16 N s 126 8.704844 5 C s 97 -6.697758 4 C s 165 -6.355265 7 C s 488 -5.804720 18 O s 254 -5.290052 10 C py 546 5.284226 23 H s Vector 193 Occ=0.000000D+00 E= 8.830102D-01 MO Center= -3.6D-01, -5.0D-01, -1.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.733770 7 C s 126 -9.632460 5 C s 97 9.261480 4 C s 39 -7.830130 2 N s 165 6.890752 7 C s 130 -6.680592 5 C s 133 5.331679 5 C pz 102 4.662670 4 C px 198 -3.661212 8 C s 101 -3.571535 4 C s Vector 194 Occ=0.000000D+00 E= 8.936166D-01 MO Center= 5.8D-01, -4.3D-01, 4.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.238792 11 C s 252 -8.266177 10 C s 126 6.172048 5 C s 165 -5.360572 7 C s 254 5.233809 10 C py 97 -4.945960 4 C s 283 4.573733 11 C py 14 4.440374 1 O s 44 -4.004153 2 N px 72 -3.998278 3 O s Vector 195 Occ=0.000000D+00 E= 9.010154D-01 MO Center= -2.0D-01, 8.0D-01, 8.8D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.376454 4 C s 281 -12.346015 11 C s 426 6.528622 16 N s 195 4.226104 8 C px 39 -3.803773 2 N s 194 3.630590 8 C s 132 -3.448163 5 C py 224 3.162911 9 C px 133 3.146243 5 C pz 72 3.122528 3 O s Vector 196 Occ=0.000000D+00 E= 9.121150D-01 MO Center= -1.4D-01, 1.3D-01, -2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 18.420884 11 C s 252 -12.934285 10 C s 98 -9.669175 4 C px 97 -7.353468 4 C s 314 7.089734 12 N s 546 -6.342457 23 H s 128 5.788113 5 C py 282 -5.716844 11 C px 401 5.245553 15 O s 43 -5.176446 2 N s Vector 197 Occ=0.000000D+00 E= 9.181520D-01 MO Center= 4.7D-01, 6.1D-01, 1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 9.046645 16 N s 169 -7.578600 7 C s 281 6.254845 11 C s 224 5.472445 9 C px 195 5.432961 8 C px 98 -4.893603 4 C px 310 -4.697662 12 N s 257 4.126103 10 C px 128 4.069444 5 C py 259 4.070232 10 C pz Vector 198 Occ=0.000000D+00 E= 9.255784D-01 MO Center= -5.5D-01, -2.0D-01, -5.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 15.962656 7 C s 194 -6.187127 8 C s 129 5.812245 5 C pz 310 5.523236 12 N s 223 4.729109 9 C s 97 -4.654471 4 C s 168 4.481744 7 C pz 281 -4.155037 11 C s 161 -4.069648 7 C s 39 3.845537 2 N s Vector 199 Occ=0.000000D+00 E= 9.425227D-01 MO Center= 8.4D-01, -9.6D-02, 3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.835999 9 C s 281 7.666436 11 C s 253 7.553628 10 C px 314 7.361725 12 N s 310 -6.729734 12 N s 401 -5.856307 15 O s 194 -4.816123 8 C s 224 -4.482087 9 C px 372 -4.388525 14 O s 195 -4.348603 8 C px Vector 200 Occ=0.000000D+00 E= 9.755905D-01 MO Center= 9.5D-01, -1.9D-01, 1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.731167 7 C s 223 -9.192816 9 C s 133 6.503527 5 C pz 39 5.894167 2 N s 430 5.583904 16 N s 252 5.376676 10 C s 199 5.242800 8 C px 130 -5.146781 5 C s 286 4.134301 11 C px 310 3.860395 12 N s Vector 201 Occ=0.000000D+00 E= 9.764767D-01 MO Center= -1.3D-01, 2.0D-01, -9.9D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.419617 2 N s 252 6.960419 10 C s 39 6.271200 2 N s 281 -5.885741 11 C s 99 4.931246 4 C py 169 4.743991 7 C s 102 4.545663 4 C px 283 -4.533960 11 C py 426 4.281613 16 N s 253 -4.253931 10 C px Vector 202 Occ=0.000000D+00 E= 9.862850D-01 MO Center= -2.0D-01, -8.9D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.911008 11 C s 169 7.756962 7 C s 133 6.570238 5 C pz 254 -4.602419 10 C py 102 3.637561 4 C px 104 -3.443614 4 C pz 130 -3.120191 5 C s 194 3.075258 8 C s 99 3.059056 4 C py 165 -2.897208 7 C s Vector 203 Occ=0.000000D+00 E= 9.981939D-01 MO Center= 2.5D-01, 9.1D-03, -2.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 -4.387536 4 C px 44 3.995056 2 N px 223 3.925951 9 C s 286 3.905338 11 C px 401 -3.601319 15 O s 287 3.480478 11 C py 103 -3.462555 4 C py 257 -3.440342 10 C px 165 -3.205973 7 C s 169 -3.071916 7 C s Vector 204 Occ=0.000000D+00 E= 1.003817D+00 MO Center= -9.9D-01, 1.8D-01, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 6.772815 8 C py 201 -5.641614 8 C pz 104 4.731065 4 C pz 169 3.682737 7 C s 257 -3.630404 10 C px 230 3.417514 9 C pz 433 3.313830 16 N pz 281 -3.121293 11 C s 229 -2.998989 9 C py 432 -2.952361 16 N py Vector 205 Occ=0.000000D+00 E= 1.022637D+00 MO Center= -2.2D-01, -5.0D-02, -8.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.218265 11 C s 401 6.374813 15 O s 430 -5.421264 16 N s 314 -5.306176 12 N s 426 -4.286146 16 N s 196 4.262746 8 C py 132 4.165817 5 C py 225 -3.919285 9 C py 99 3.844389 4 C py 98 -3.793803 4 C px Vector 206 Occ=0.000000D+00 E= 1.031440D+00 MO Center= -5.9D-02, -2.8D-01, -2.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.992196 8 C s 254 -7.022143 10 C py 430 -5.358535 16 N s 224 5.234195 9 C px 43 4.630104 2 N s 223 4.354369 9 C s 282 -4.183193 11 C px 165 -3.003624 7 C s 98 -2.782035 4 C px 401 -2.367906 15 O s Vector 207 Occ=0.000000D+00 E= 1.043914D+00 MO Center= 3.3D-01, -4.8D-01, 1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.537547 5 C s 314 6.509318 12 N s 97 -5.730192 4 C s 165 -4.886204 7 C s 343 -4.686835 13 O s 310 -4.593738 12 N s 43 -4.132229 2 N s 194 -4.027058 8 C s 72 3.806861 3 O s 225 -3.729659 9 C py Vector 208 Occ=0.000000D+00 E= 1.050795D+00 MO Center= -4.0D-01, -3.0D-01, -2.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.657781 5 C s 430 7.472672 16 N s 194 -6.885836 8 C s 314 -5.570998 12 N s 99 -4.248265 4 C py 43 4.030550 2 N s 122 -3.415066 5 C s 228 3.228688 9 C px 459 -3.193514 17 O s 310 2.982564 12 N s Vector 209 Occ=0.000000D+00 E= 1.056145D+00 MO Center= -6.4D-01, 1.4D-03, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.660847 5 C s 43 9.178065 2 N s 430 -6.425965 16 N s 195 6.224122 8 C px 39 -5.433586 2 N s 223 -5.358902 9 C s 132 4.330332 5 C py 97 4.020243 4 C s 488 3.487119 18 O s 224 3.232379 9 C px Vector 210 Occ=0.000000D+00 E= 1.066067D+00 MO Center= -3.1D-01, 5.0D-01, -2.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -11.031903 16 N s 194 10.535176 8 C s 196 6.664991 8 C py 39 -6.027275 2 N s 43 5.963755 2 N s 169 5.487321 7 C s 430 5.436336 16 N s 126 5.126174 5 C s 130 -4.762757 5 C s 224 4.744115 9 C px Vector 211 Occ=0.000000D+00 E= 1.086382D+00 MO Center= 7.9D-02, 1.6D-02, -7.8D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.132814 5 C s 194 9.268011 8 C s 224 9.293639 9 C px 196 7.989265 8 C py 426 -7.510765 16 N s 169 -7.140793 7 C s 97 -6.362542 4 C s 39 5.885108 2 N s 130 4.716617 5 C s 430 -4.551873 16 N s Vector 212 Occ=0.000000D+00 E= 1.097273D+00 MO Center= 3.0D-01, 7.9D-02, -1.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -9.574639 10 C s 223 9.507185 9 C s 254 -8.022075 10 C py 225 -7.512854 9 C py 224 6.544095 9 C px 97 -6.491367 4 C s 126 6.389365 5 C s 132 5.186310 5 C py 43 5.100153 2 N s 282 -4.684210 11 C px Vector 213 Occ=0.000000D+00 E= 1.119608D+00 MO Center= 1.1D-02, 7.9D-03, 9.8D-03, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.650857 11 C s 97 -9.208306 4 C s 165 7.831110 7 C s 194 -7.824176 8 C s 252 -7.742790 10 C s 126 -6.461441 5 C s 223 6.478436 9 C s 426 6.082733 16 N s 39 5.256129 2 N s 283 5.060914 11 C py Vector 214 Occ=0.000000D+00 E= 1.124353D+00 MO Center= 1.7D-01, -3.3D-02, -4.9D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.581609 5 C s 169 -9.527054 7 C s 43 -8.032081 2 N s 223 5.814348 9 C s 130 5.605975 5 C s 99 -5.552186 4 C py 252 -5.093220 10 C s 194 -4.514442 8 C s 133 -4.325651 5 C pz 314 -3.083489 12 N s Vector 215 Occ=0.000000D+00 E= 1.138999D+00 MO Center= -8.6D-02, 5.0D-01, -1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 16.164864 9 C s 252 -12.832131 10 C s 97 -10.176837 4 C s 126 -10.074857 5 C s 253 9.044837 10 C px 225 -8.516707 9 C py 281 7.501163 11 C s 282 -7.229497 11 C px 254 -7.099137 10 C py 310 -5.485522 12 N s Vector 216 Occ=0.000000D+00 E= 1.154249D+00 MO Center= -2.9D-01, -5.7D-04, -2.7D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -11.063079 8 C s 126 10.803938 5 C s 43 -5.338018 2 N s 430 -5.055964 16 N s 127 4.559298 5 C px 99 -4.473104 4 C py 131 4.230325 5 C px 224 -3.721944 9 C px 39 -3.600493 2 N s 401 2.889317 15 O s Vector 217 Occ=0.000000D+00 E= 1.163103D+00 MO Center= 1.6D+00, 2.7D-01, 4.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.579153 5 C s 194 -6.443728 8 C s 196 5.551909 8 C py 372 4.532346 14 O s 430 -4.112753 16 N s 311 -3.962288 12 N px 127 3.860619 5 C px 252 -3.644115 10 C s 253 -3.633050 10 C px 97 -3.475985 4 C s Vector 218 Occ=0.000000D+00 E= 1.168489D+00 MO Center= 4.8D-01, -1.5D-01, -5.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.264228 5 C s 281 6.054775 11 C s 194 -5.732568 8 C s 196 5.246959 8 C py 43 -5.133619 2 N s 283 5.108863 11 C py 401 5.064611 15 O s 426 -4.899308 16 N s 252 -4.777117 10 C s 224 -4.728081 9 C px Vector 219 Occ=0.000000D+00 E= 1.178936D+00 MO Center= -2.8D-01, 4.2D-01, -4.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 11.931203 10 C s 223 -9.196381 9 C s 97 6.487799 4 C s 225 6.303783 9 C py 281 -5.495488 11 C s 253 -4.984335 10 C px 165 -4.697117 7 C s 196 -4.380592 8 C py 126 -4.337597 5 C s 401 -4.129907 15 O s Vector 220 Occ=0.000000D+00 E= 1.182135D+00 MO Center= 1.3D-01, -4.3D-01, -7.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.630028 9 C s 194 -11.576905 8 C s 165 11.269549 7 C s 252 -11.170658 10 C s 281 10.019245 11 C s 169 9.635639 7 C s 253 6.877493 10 C px 225 -6.382845 9 C py 133 5.427047 5 C pz 43 4.775042 2 N s Vector 221 Occ=0.000000D+00 E= 1.190544D+00 MO Center= -8.6D-01, -5.1D-02, -2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.546058 5 C s 97 -8.823197 4 C s 281 7.437157 11 C s 223 7.399343 9 C s 426 -7.365872 16 N s 132 -7.266226 5 C py 252 -6.106258 10 C s 99 -4.816133 4 C py 283 4.733831 11 C py 195 -3.818943 8 C px Vector 222 Occ=0.000000D+00 E= 1.198220D+00 MO Center= -3.8D-01, 6.1D-01, 1.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -11.330958 10 C s 126 10.969129 5 C s 223 9.808866 9 C s 426 -7.930427 16 N s 97 -7.688114 4 C s 281 6.478016 11 C s 459 6.322648 17 O s 39 -6.111202 2 N s 225 -5.600481 9 C py 194 -5.221598 8 C s Vector 223 Occ=0.000000D+00 E= 1.200672D+00 MO Center= 7.8D-01, -5.1D-01, 5.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -5.385540 9 C s 97 4.950945 4 C s 194 3.877194 8 C s 252 3.761473 10 C s 230 -3.379835 9 C pz 126 -3.108201 5 C s 169 3.116565 7 C s 253 -3.036639 10 C px 254 2.975622 10 C py 426 -2.954122 16 N s Vector 224 Occ=0.000000D+00 E= 1.206763D+00 MO Center= 6.2D-01, 4.9D-01, 1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.540236 11 C s 252 -10.058386 10 C s 126 9.959786 5 C s 223 9.830758 9 C s 430 8.907233 16 N s 97 -6.661407 4 C s 194 -6.626948 8 C s 257 5.870036 10 C px 225 -4.877787 9 C py 253 4.806316 10 C px Vector 225 Occ=0.000000D+00 E= 1.210458D+00 MO Center= -5.3D-01, -1.3D+00, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.697489 5 C s 169 -6.266680 7 C s 281 -5.070851 11 C s 97 -4.371952 4 C s 426 3.300837 16 N s 165 -3.271117 7 C s 130 2.928383 5 C s 283 -2.513538 11 C py 252 2.457032 10 C s 132 2.325607 5 C py Vector 226 Occ=0.000000D+00 E= 1.216401D+00 MO Center= 1.8D-01, 7.3D-01, 6.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 9.054321 8 C px 426 7.260938 16 N s 224 6.400422 9 C px 97 -6.112490 4 C s 98 -5.788349 4 C px 282 -5.559005 11 C px 314 5.542047 12 N s 223 -4.978961 9 C s 430 5.003109 16 N s 39 -4.272828 2 N s Vector 227 Occ=0.000000D+00 E= 1.221075D+00 MO Center= -2.5D-01, -1.1D+00, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.206751 5 C s 39 -6.455797 2 N s 257 6.393765 10 C px 99 -5.507326 4 C py 97 -4.947081 4 C s 132 4.881568 5 C py 169 4.498723 7 C s 102 4.093216 4 C px 223 3.995541 9 C s 286 -3.793552 11 C px Vector 228 Occ=0.000000D+00 E= 1.230886D+00 MO Center= -4.0D-01, 5.5D-01, -2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.659731 8 C s 43 -6.968666 2 N s 430 6.926183 16 N s 281 -5.922508 11 C s 126 -5.641575 5 C s 252 5.471085 10 C s 195 4.730794 8 C px 224 4.733531 9 C px 283 -4.552811 11 C py 223 -4.497043 9 C s Vector 229 Occ=0.000000D+00 E= 1.238036D+00 MO Center= 3.3D-01, -1.7D-01, 1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -7.974311 14 O s 314 7.880447 12 N s 281 7.370005 11 C s 223 -6.470502 9 C s 43 5.064035 2 N s 426 5.042042 16 N s 430 4.852656 16 N s 195 4.471000 8 C px 165 -4.216915 7 C s 72 -3.746208 3 O s Vector 230 Occ=0.000000D+00 E= 1.241566D+00 MO Center= 3.9D-01, 2.0D-01, 1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.913151 7 C s 314 9.631910 12 N s 257 -8.890113 10 C px 43 -8.117709 2 N s 165 7.824655 7 C s 430 6.129404 16 N s 133 5.996262 5 C pz 103 -5.699523 4 C py 126 -5.394850 5 C s 228 5.244296 9 C px Vector 231 Occ=0.000000D+00 E= 1.249215D+00 MO Center= 1.3D-01, 3.5D-01, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.541450 11 C s 223 -7.947255 9 C s 99 -7.132088 4 C py 39 -6.618481 2 N s 283 6.318128 11 C py 126 6.224637 5 C s 426 4.686922 16 N s 254 4.349468 10 C py 195 3.845610 8 C px 343 3.723874 13 O s Vector 232 Occ=0.000000D+00 E= 1.253481D+00 MO Center= -3.8D-01, 2.6D-01, -7.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 4.186167 8 C py 343 -3.716431 13 O s 430 -3.538367 16 N s 459 3.158190 17 O s 165 2.634637 7 C s 432 -2.464728 16 N py 104 2.409175 4 C pz 229 -2.281877 9 C py 99 -2.265954 4 C py 372 2.241020 14 O s Vector 233 Occ=0.000000D+00 E= 1.259440D+00 MO Center= 6.1D-01, -2.7D-01, 1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.560739 10 C s 14 5.458151 1 O s 39 4.745087 2 N s 281 -4.417127 11 C s 97 -4.333936 4 C s 72 -4.173401 3 O s 283 -4.060385 11 C py 343 3.920603 13 O s 126 -3.549554 5 C s 44 -3.005954 2 N px Vector 234 Occ=0.000000D+00 E= 1.266053D+00 MO Center= -3.0D-01, -2.5D-01, 1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 9.719152 18 O s 252 7.836690 10 C s 72 -7.122998 3 O s 431 6.657791 16 N px 43 6.436649 2 N s 126 -6.370942 5 C s 44 -5.480841 2 N px 430 -5.408346 16 N s 169 5.045819 7 C s 165 4.476403 7 C s Vector 235 Occ=0.000000D+00 E= 1.272838D+00 MO Center= 1.3D-01, -2.5D-02, -9.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -7.212489 12 N s 14 6.770370 1 O s 223 -5.508100 9 C s 126 -5.421097 5 C s 194 -4.799012 8 C s 97 4.411324 4 C s 254 4.407035 10 C py 426 4.365069 16 N s 252 -4.256512 10 C s 39 -4.220750 2 N s Vector 236 Occ=0.000000D+00 E= 1.277061D+00 MO Center= 6.6D-01, -2.2D-03, -7.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.307680 8 C s 430 -7.469570 16 N s 97 -6.163569 4 C s 372 -6.162154 14 O s 224 5.916185 9 C px 254 -5.741611 10 C py 223 -5.611786 9 C s 39 5.526039 2 N s 132 -5.443435 5 C py 200 5.270620 8 C py Vector 237 Occ=0.000000D+00 E= 1.283557D+00 MO Center= -9.4D-01, -4.5D-01, -4.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.828243 8 C s 72 -7.637378 3 O s 14 6.018616 1 O s 223 -5.704169 9 C s 44 -5.569770 2 N px 430 5.308220 16 N s 488 -5.027751 18 O s 431 -4.745104 16 N px 397 4.586478 15 O s 199 4.270330 8 C px Vector 238 Occ=0.000000D+00 E= 1.286405D+00 MO Center= -9.3D-02, -3.3D-02, 5.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 13.595457 10 C s 39 7.834628 2 N s 459 7.494107 17 O s 281 -7.359151 11 C s 43 6.413205 2 N s 426 -5.479492 16 N s 283 -4.603170 11 C py 132 -4.449644 5 C py 14 -4.240369 1 O s 196 4.256321 8 C py Vector 239 Occ=0.000000D+00 E= 1.289421D+00 MO Center= -1.5D-01, -6.0D-01, -7.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.762860 7 C s 43 10.309521 2 N s 126 -9.551746 5 C s 97 8.022830 4 C s 130 -6.569574 5 C s 194 6.505450 8 C s 14 -6.222643 1 O s 133 5.587103 5 C pz 281 -5.396312 11 C s 102 5.216070 4 C px Vector 240 Occ=0.000000D+00 E= 1.297493D+00 MO Center= 1.0D-01, 8.3D-02, 1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 9.945476 12 N s 169 7.303081 7 C s 343 -6.858378 13 O s 281 -6.615487 11 C s 252 6.529485 10 C s 194 -6.195622 8 C s 426 4.980314 16 N s 130 -4.685778 5 C s 225 4.594813 9 C py 257 -4.599414 10 C px Vector 241 Occ=0.000000D+00 E= 1.306152D+00 MO Center= 4.6D-02, -3.0D-01, -9.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 9.158776 10 C s 343 7.998872 13 O s 314 -7.829726 12 N s 14 -6.131859 1 O s 43 5.404974 2 N s 97 -4.344915 4 C s 72 3.992225 3 O s 257 3.995431 10 C px 165 -3.975521 7 C s 44 3.659625 2 N px Vector 242 Occ=0.000000D+00 E= 1.312472D+00 MO Center= 1.3D+00, 3.7D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 9.909411 14 O s 343 -8.300271 13 O s 194 7.252277 8 C s 317 -6.031946 12 N pz 316 5.313120 12 N py 426 -5.220415 16 N s 252 -5.193423 10 C s 488 5.070179 18 O s 97 4.551764 4 C s 224 4.283794 9 C px Vector 243 Occ=0.000000D+00 E= 1.315505D+00 MO Center= -4.1D-01, 3.3D-01, 9.4D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.590472 5 C s 252 -10.733690 10 C s 459 -9.614205 17 O s 488 8.935001 18 O s 431 7.448886 16 N px 194 -4.770809 8 C s 225 -4.516390 9 C py 372 -4.461495 14 O s 314 4.071210 12 N s 432 4.069467 16 N py Vector 244 Occ=0.000000D+00 E= 1.323986D+00 MO Center= 6.8D-01, -1.5D-01, 2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 18.512947 12 N s 257 -11.974623 10 C px 252 -6.411040 10 C s 372 -6.341028 14 O s 343 -5.636973 13 O s 43 5.126482 2 N s 430 -5.071003 16 N s 459 4.779210 17 O s 259 -4.723978 10 C pz 315 4.558951 12 N px Vector 245 Occ=0.000000D+00 E= 1.328418D+00 MO Center= -2.5D-01, 5.2D-01, -1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.146410 9 C s 194 -10.846633 8 C s 169 -10.397879 7 C s 165 -8.649154 7 C s 97 -8.122305 4 C s 397 -7.306969 15 O s 126 7.238122 5 C s 133 -5.110238 5 C pz 372 4.655528 14 O s 43 4.537607 2 N s Vector 246 Occ=0.000000D+00 E= 1.336788D+00 MO Center= -1.5D-01, -1.8D-01, -2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.006251 7 C s 459 -8.025906 17 O s 43 7.711014 2 N s 97 -7.679809 4 C s 252 -7.407974 10 C s 343 7.266021 13 O s 488 5.772951 18 O s 430 5.530997 16 N s 133 5.441830 5 C pz 194 5.221001 8 C s Vector 247 Occ=0.000000D+00 E= 1.346436D+00 MO Center= 6.8D-01, 4.5D-01, 1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 13.449437 13 O s 97 12.350568 4 C s 126 -10.533331 5 C s 314 -9.282432 12 N s 430 9.028839 16 N s 224 -7.708035 9 C px 195 -7.136940 8 C px 459 -6.994905 17 O s 372 -6.933934 14 O s 316 -6.005319 12 N py Vector 248 Occ=0.000000D+00 E= 1.347315D+00 MO Center= 2.1D-01, -3.5D-01, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.659217 11 C s 43 -9.476719 2 N s 314 -8.456210 12 N s 372 7.221647 14 O s 169 5.853408 7 C s 397 5.487176 15 O s 14 5.394087 1 O s 126 5.248328 5 C s 252 -5.064772 10 C s 283 4.815937 11 C py Vector 249 Occ=0.000000D+00 E= 1.356979D+00 MO Center= 1.9D-01, -5.6D-01, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 16.827173 11 C s 223 13.035144 9 C s 169 9.432391 7 C s 72 9.231761 3 O s 252 -7.690516 10 C s 43 -7.267805 2 N s 97 -6.906116 4 C s 314 5.834091 12 N s 68 -4.887011 3 O s 98 -4.818762 4 C px Vector 250 Occ=0.000000D+00 E= 1.367645D+00 MO Center= 5.0D-02, -9.2D-01, -1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 16.710608 11 C s 14 -11.832397 1 O s 72 10.548517 3 O s 98 -9.940429 4 C px 314 -9.985994 12 N s 372 9.325581 14 O s 194 -9.099769 8 C s 44 8.718626 2 N px 45 -7.612015 2 N py 128 6.052734 5 C py Vector 251 Occ=0.000000D+00 E= 1.370671D+00 MO Center= -8.1D-02, 6.2D-01, 1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.813707 2 N s 281 -13.044399 11 C s 126 -10.935801 5 C s 169 9.169284 7 C s 194 8.491887 8 C s 314 6.906303 12 N s 133 6.439331 5 C pz 72 -6.013113 3 O s 97 5.792265 4 C s 257 -5.789168 10 C px Vector 252 Occ=0.000000D+00 E= 1.378483D+00 MO Center= -8.5D-01, 4.3D-01, -3.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 20.196996 16 N s 459 -8.601296 17 O s 488 -7.951104 18 O s 484 7.754274 18 O s 200 -7.414585 8 C py 14 -6.787557 1 O s 43 6.787621 2 N s 169 6.134278 7 C s 199 5.707938 8 C px 223 -5.608769 9 C s Vector 253 Occ=0.000000D+00 E= 1.382148D+00 MO Center= -4.8D-01, -5.6D-01, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 12.407957 16 N s 169 12.122217 7 C s 343 -8.205918 13 O s 43 7.715313 2 N s 97 -6.818616 4 C s 130 -6.764012 5 C s 372 6.264988 14 O s 14 -5.822643 1 O s 488 -5.589082 18 O s 132 -5.396529 5 C py Vector 254 Occ=0.000000D+00 E= 1.399088D+00 MO Center= 5.7D-02, 2.5D-01, 7.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.485120 2 N s 314 -10.746199 12 N s 169 9.313866 7 C s 281 -9.209294 11 C s 194 7.859225 8 C s 126 -6.992087 5 C s 133 6.942301 5 C pz 372 6.229599 14 O s 14 -5.877135 1 O s 257 5.748797 10 C px Vector 255 Occ=0.000000D+00 E= 1.400566D+00 MO Center= 1.9D-01, 3.9D-01, 2.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 11.038880 16 N s 223 -8.146338 9 C s 194 -8.010478 8 C s 165 5.997355 7 C s 343 -5.790789 13 O s 488 -5.717321 18 O s 252 -4.800993 10 C s 401 4.323942 15 O s 199 4.101732 8 C px 14 4.055677 1 O s Vector 256 Occ=0.000000D+00 E= 1.416958D+00 MO Center= -2.8D-01, 8.9D-01, -7.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 15.377233 17 O s 488 -10.156998 18 O s 97 9.102966 4 C s 431 -8.637072 16 N px 432 -7.410846 16 N py 132 -6.251991 5 C py 281 -6.059197 11 C s 72 5.629203 3 O s 225 -5.069080 9 C py 223 4.975931 9 C s Vector 257 Occ=0.000000D+00 E= 1.420336D+00 MO Center= -5.7D-01, -1.1D-01, -1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 14.665227 10 C s 430 13.423022 16 N s 14 11.290878 1 O s 488 -10.271244 18 O s 223 -9.006957 9 C s 225 7.478359 9 C py 72 -7.304952 3 O s 253 -6.947796 10 C px 281 -6.640657 11 C s 44 -6.490729 2 N px Vector 258 Occ=0.000000D+00 E= 1.433372D+00 MO Center= -4.9D-01, 1.6D-01, -3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 15.349077 8 C s 223 -11.445839 9 C s 281 -10.355022 11 C s 459 10.329811 17 O s 126 -9.836204 5 C s 488 -9.632074 18 O s 431 -9.412904 16 N px 252 7.611457 10 C s 97 7.038067 4 C s 225 6.753362 9 C py Vector 259 Occ=0.000000D+00 E= 1.443131D+00 MO Center= -5.8D-01, -3.3D-01, -4.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.317890 4 C s 43 -14.346376 2 N s 126 -11.981543 5 C s 72 7.672157 3 O s 488 6.002959 18 O s 459 -5.691831 17 O s 169 -5.442096 7 C s 102 -5.215657 4 C px 99 5.115131 4 C py 165 -5.095401 7 C s Vector 260 Occ=0.000000D+00 E= 1.443398D+00 MO Center= -1.3D+00, -4.4D-01, -7.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.493957 16 N s 72 14.939548 3 O s 43 -13.260896 2 N s 44 9.709558 2 N px 223 -7.984185 9 C s 126 -7.434469 5 C s 97 7.311961 4 C s 488 -6.522815 18 O s 286 6.218670 11 C px 459 -6.179462 17 O s Vector 261 Occ=0.000000D+00 E= 1.454803D+00 MO Center= -5.7D-01, -1.2D-01, -6.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.298535 7 C s 252 -10.720939 10 C s 165 9.310265 7 C s 281 8.033764 11 C s 126 7.509291 5 C s 97 -7.268555 4 C s 130 -6.223027 5 C s 488 -5.830951 18 O s 133 5.315466 5 C pz 397 -5.034587 15 O s Vector 262 Occ=0.000000D+00 E= 1.461310D+00 MO Center= 4.4D-01, -2.7D-01, -9.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.579075 4 C s 281 -6.864274 11 C s 343 -5.854745 13 O s 252 -5.808581 10 C s 195 5.737775 8 C px 339 5.740003 13 O s 426 5.569580 16 N s 459 5.390269 17 O s 314 4.861103 12 N s 282 4.694698 11 C px Vector 263 Occ=0.000000D+00 E= 1.466760D+00 MO Center= -5.4D-01, 4.7D-02, -7.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.777211 7 C s 97 15.489803 4 C s 281 -13.585636 11 C s 126 -11.251091 5 C s 165 11.088892 7 C s 252 9.234756 10 C s 133 8.248173 5 C pz 372 -8.075074 14 O s 130 -6.686240 5 C s 459 -6.323197 17 O s Vector 264 Occ=0.000000D+00 E= 1.468267D+00 MO Center= -6.2D-01, 2.6D-01, -4.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 19.858268 8 C s 430 -10.273276 16 N s 97 8.087323 4 C s 223 -8.125640 9 C s 126 -7.780008 5 C s 224 7.397702 9 C px 14 6.009128 1 O s 72 -5.999197 3 O s 44 -5.744043 2 N px 195 5.128892 8 C px Vector 265 Occ=0.000000D+00 E= 1.481105D+00 MO Center= -2.5D-01, 7.0D-01, -2.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.908007 5 C s 169 -11.680163 7 C s 194 -11.323249 8 C s 254 -7.214371 10 C py 281 -6.484896 11 C s 224 6.365034 9 C px 133 -5.554889 5 C pz 130 5.219293 5 C s 195 4.995737 8 C px 200 -4.903532 8 C py Vector 266 Occ=0.000000D+00 E= 1.493017D+00 MO Center= -7.0D-01, -9.9D-01, -4.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 14.188569 3 O s 44 13.272277 2 N px 14 -12.402214 1 O s 126 8.981570 5 C s 257 -8.631984 10 C px 68 -8.229387 3 O s 102 -7.729197 4 C px 286 7.371838 11 C px 169 -6.656047 7 C s 10 6.622737 1 O s Vector 267 Occ=0.000000D+00 E= 1.505427D+00 MO Center= 8.3D-02, -1.1D-02, -2.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -22.063234 9 C s 97 21.108665 4 C s 252 18.495377 10 C s 281 -18.041776 11 C s 282 12.595383 11 C px 98 9.960069 4 C px 225 8.947376 9 C py 254 8.951359 10 C py 253 -8.093392 10 C px 169 -7.383085 7 C s Vector 268 Occ=0.000000D+00 E= 1.512283D+00 MO Center= -4.6D-01, 1.9D-01, -6.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 19.962239 5 C s 97 -13.639467 4 C s 223 -10.132364 9 C s 127 7.252881 5 C px 281 -6.939465 11 C s 430 -6.772929 16 N s 169 -6.687934 7 C s 196 5.764758 8 C py 99 -5.331925 4 C py 488 5.036430 18 O s Vector 269 Occ=0.000000D+00 E= 1.514236D+00 MO Center= -4.7D-01, -4.8D-02, -4.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 9.668874 7 C s 169 9.168317 7 C s 98 9.008325 4 C px 194 -8.102723 8 C s 252 7.032458 10 C s 128 -5.873053 5 C py 224 -5.713988 9 C px 254 5.678990 10 C py 195 -5.600633 8 C px 282 5.556448 11 C px Vector 270 Occ=0.000000D+00 E= 1.521702D+00 MO Center= -2.0D-01, 6.2D-02, -4.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.567532 7 C s 430 9.696824 16 N s 43 8.482270 2 N s 459 -7.493092 17 O s 130 -6.293940 5 C s 199 6.257901 8 C px 102 5.405095 4 C px 126 4.884960 5 C s 165 4.851950 7 C s 133 4.018203 5 C pz Vector 271 Occ=0.000000D+00 E= 1.534425D+00 MO Center= 6.8D-01, -3.5D-01, 2.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.432615 9 C s 314 -7.930928 12 N s 253 6.305770 10 C px 43 -5.854738 2 N s 72 5.172438 3 O s 225 -4.504558 9 C py 169 -4.331286 7 C s 252 -3.976017 10 C s 339 -3.629466 13 O s 287 3.596671 11 C py Vector 272 Occ=0.000000D+00 E= 1.537662D+00 MO Center= -6.8D-01, 2.1D-01, -5.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.449937 9 C s 252 -8.166529 10 C s 126 6.378476 5 C s 459 6.289558 17 O s 488 -5.645129 18 O s 132 -5.284593 5 C py 98 5.161151 4 C px 432 -5.152799 16 N py 194 -4.834780 8 C s 484 4.576893 18 O s Vector 273 Occ=0.000000D+00 E= 1.549413D+00 MO Center= -4.0D-01, 6.2D-01, -9.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.244532 5 C s 169 11.090697 7 C s 43 8.807701 2 N s 97 -7.659456 4 C s 430 7.371872 16 N s 165 6.532701 7 C s 195 6.504965 8 C px 194 -6.361049 8 C s 196 6.008049 8 C py 14 -5.817222 1 O s Vector 274 Occ=0.000000D+00 E= 1.558400D+00 MO Center= 4.2D-01, -3.0D-01, -1.2D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 25.033243 10 C s 223 -15.589529 9 C s 126 -14.221391 5 C s 281 -14.156422 11 C s 194 12.339885 8 C s 195 9.409357 8 C px 97 7.558777 4 C s 254 -7.547763 10 C py 283 -7.502874 11 C py 426 6.901750 16 N s Vector 275 Occ=0.000000D+00 E= 1.569669D+00 MO Center= 5.6D-03, 9.7D-02, -2.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 17.666594 8 C s 281 10.209314 11 C s 97 -7.536480 4 C s 430 -7.155700 16 N s 126 -6.564690 5 C s 43 4.714147 2 N s 488 3.944547 18 O s 224 3.641828 9 C px 196 -3.562650 8 C py 72 -3.222068 3 O s Vector 276 Occ=0.000000D+00 E= 1.585067D+00 MO Center= 5.7D-01, 6.7D-01, 1.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.156751 9 C s 169 12.491155 7 C s 126 -9.603680 5 C s 195 -8.076096 8 C px 43 7.882744 2 N s 194 -7.598191 8 C s 130 -7.402411 5 C s 224 -5.903379 9 C px 488 -5.854752 18 O s 484 5.602385 18 O s Vector 277 Occ=0.000000D+00 E= 1.596389D+00 MO Center= -1.1D+00, 5.6D-02, -6.7D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 23.596283 5 C s 252 -10.543908 10 C s 97 -9.998055 4 C s 194 -8.677276 8 C s 99 -7.584752 4 C py 223 7.516119 9 C s 169 -7.431253 7 C s 281 7.395461 11 C s 196 5.528366 8 C py 283 5.190529 11 C py Vector 278 Occ=0.000000D+00 E= 1.609220D+00 MO Center= -1.0D-01, -2.0D-01, 5.6D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.934341 11 C s 126 11.064796 5 C s 252 -11.068198 10 C s 97 -9.345250 4 C s 169 -8.995075 7 C s 194 -5.740417 8 C s 196 5.539897 8 C py 165 -5.423399 7 C s 427 -5.346584 16 N px 130 4.697666 5 C s Vector 279 Occ=0.000000D+00 E= 1.617126D+00 MO Center= -5.0D-01, 6.7D-02, -4.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -17.623414 9 C s 194 16.096827 8 C s 252 13.550047 10 C s 169 9.495455 7 C s 97 -7.976241 4 C s 43 7.782340 2 N s 224 6.105293 9 C px 130 -5.661678 5 C s 397 -5.567433 15 O s 165 4.803595 7 C s Vector 280 Occ=0.000000D+00 E= 1.621274D+00 MO Center= -7.8D-01, -2.2D-03, -5.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 23.529215 5 C s 194 -17.153177 8 C s 99 -12.624323 4 C py 281 11.304548 11 C s 97 -10.968485 4 C s 252 -11.017210 10 C s 165 10.070238 7 C s 283 9.975322 11 C py 254 8.726976 10 C py 127 8.634833 5 C px Vector 281 Occ=0.000000D+00 E= 1.626097D+00 MO Center= -6.5D-01, 2.5D-01, -7.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.582410 5 C s 169 -10.553964 7 C s 281 10.322554 11 C s 430 -8.072804 16 N s 130 7.069911 5 C s 97 -6.675128 4 C s 254 6.423229 10 C py 223 -5.923610 9 C s 165 -5.148411 7 C s 133 -5.095544 5 C pz Vector 282 Occ=0.000000D+00 E= 1.644896D+00 MO Center= -1.9D-01, -8.4D-02, -9.1D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 19.043057 11 C s 223 -12.499743 9 C s 254 12.195361 10 C py 126 -11.792977 5 C s 225 7.722787 9 C py 196 -7.134004 8 C py 194 6.583617 8 C s 426 5.773711 16 N s 98 -5.366044 4 C px 283 5.083123 11 C py Vector 283 Occ=0.000000D+00 E= 1.662537D+00 MO Center= -2.2D-01, -1.0D+00, -1.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 16.496632 11 C s 252 -8.950616 10 C s 126 6.760165 5 C s 223 -5.632088 9 C s 98 -5.515208 4 C px 310 -5.176596 12 N s 39 -5.007173 2 N s 283 4.655286 11 C py 128 4.409008 5 C py 195 4.345743 8 C px Vector 284 Occ=0.000000D+00 E= 1.665225D+00 MO Center= -6.6D-01, 1.5D-01, -6.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.980635 4 C s 281 -9.692490 11 C s 194 8.783319 8 C s 252 7.757837 10 C s 223 -6.946728 9 C s 43 -6.485607 2 N s 430 -5.624030 16 N s 165 -5.194046 7 C s 282 4.499590 11 C px 130 4.298024 5 C s Vector 285 Occ=0.000000D+00 E= 1.674189D+00 MO Center= -4.8D-01, -3.0D-01, -9.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.849797 7 C s 126 9.144539 5 C s 252 -8.363811 10 C s 165 7.820988 7 C s 196 6.911719 8 C py 97 5.920659 4 C s 43 -5.471965 2 N s 225 -4.947946 9 C py 127 3.675003 5 C px 283 3.666348 11 C py Vector 286 Occ=0.000000D+00 E= 1.683713D+00 MO Center= 3.6D-01, -6.1D-01, 7.5D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 18.547615 5 C s 194 -6.842424 8 C s 122 -5.011604 5 C s 430 5.027481 16 N s 169 4.735920 7 C s 196 4.321433 8 C py 97 4.267232 4 C s 282 4.101138 11 C px 484 -3.664635 18 O s 130 -3.507139 5 C s Vector 287 Occ=0.000000D+00 E= 1.695355D+00 MO Center= -5.0D-01, 3.8D-02, -5.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.002979 5 C s 281 -8.078562 11 C s 254 -5.034290 10 C py 97 -4.546900 4 C s 122 -4.171101 5 C s 169 -4.085659 7 C s 39 3.999829 2 N s 128 3.887881 5 C py 224 3.605864 9 C px 223 -3.461277 9 C s Vector 288 Occ=0.000000D+00 E= 1.709280D+00 MO Center= 3.0D-04, -7.2D-01, -3.7D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.320921 5 C s 426 -7.386610 16 N s 196 5.706172 8 C py 225 -4.869609 9 C py 224 4.372220 9 C px 98 4.203550 4 C px 254 -3.858189 10 C py 252 -3.774463 10 C s 194 3.510183 8 C s 536 -3.411868 22 H s Vector 289 Occ=0.000000D+00 E= 1.718085D+00 MO Center= -7.7D-01, -4.3D-01, -5.9D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.657966 11 C s 97 -6.726409 4 C s 194 -6.532664 8 C s 98 -6.325167 4 C px 126 -6.095366 5 C s 169 4.644823 7 C s 223 4.286864 9 C s 252 -4.101643 10 C s 165 4.023928 7 C s 127 3.941884 5 C px Vector 290 Occ=0.000000D+00 E= 1.724681D+00 MO Center= 4.6D-01, -2.7D-01, 1.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.106520 5 C s 194 -11.016910 8 C s 223 11.063591 9 C s 252 -9.763727 10 C s 97 -7.006131 4 C s 310 -5.463911 12 N s 283 4.580705 11 C py 98 4.076905 4 C px 253 3.956198 10 C px 165 3.672692 7 C s Vector 291 Occ=0.000000D+00 E= 1.739401D+00 MO Center= -5.0D-01, -1.4D-01, -3.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 16.118495 9 C s 225 -10.813085 9 C py 252 -10.285068 10 C s 426 -9.951289 16 N s 196 6.721227 8 C py 397 6.574225 15 O s 195 -6.312886 8 C px 194 -6.181178 8 C s 253 6.144338 10 C px 126 -6.056296 5 C s Vector 292 Occ=0.000000D+00 E= 1.760671D+00 MO Center= 9.7D-02, -1.1D-01, -2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 12.689346 10 C s 281 -8.861386 11 C s 283 -8.475272 11 C py 254 -7.711254 10 C py 97 7.574324 4 C s 99 5.740118 4 C py 98 -5.691323 4 C px 282 -4.632096 11 C px 43 -4.317267 2 N s 128 4.117374 5 C py Vector 293 Occ=0.000000D+00 E= 1.766293D+00 MO Center= 4.3D-01, 6.0D-01, 1.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.995947 9 C s 126 10.221587 5 C s 225 -8.853280 9 C py 194 -8.377587 8 C s 196 8.008782 8 C py 169 -7.920575 7 C s 252 -7.609755 10 C s 253 6.198052 10 C px 397 5.020856 15 O s 427 -4.800006 16 N px Vector 294 Occ=0.000000D+00 E= 1.778161D+00 MO Center= 1.0D-01, -6.6D-01, -1.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 8.378338 9 C px 281 -7.135842 11 C s 195 7.084195 8 C px 223 -6.538800 9 C s 97 5.427540 4 C s 254 -5.395990 10 C py 39 -5.037660 2 N s 310 4.409053 12 N s 194 4.151373 8 C s 197 3.805016 8 C pz Vector 295 Occ=0.000000D+00 E= 1.792097D+00 MO Center= 1.8D-02, -2.1D-01, -3.9D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.180605 8 C s 223 -9.894581 9 C s 126 -9.840628 5 C s 253 -8.191447 10 C px 225 8.130633 9 C py 196 -7.564885 8 C py 310 7.338465 12 N s 397 -5.722639 15 O s 281 -5.276018 11 C s 252 4.299271 10 C s Vector 296 Occ=0.000000D+00 E= 1.811356D+00 MO Center= -9.9D-02, 1.5D-01, -3.6D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.108617 9 C s 195 -9.563783 8 C px 224 -8.637642 9 C px 310 -7.760222 12 N s 281 7.603163 11 C s 97 -6.790168 4 C s 253 6.560980 10 C px 194 -6.342214 8 C s 252 -5.366335 10 C s 126 4.152072 5 C s Vector 297 Occ=0.000000D+00 E= 1.813344D+00 MO Center= -9.2D-01, -1.1D-01, -5.9D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.487878 5 C s 122 -6.022393 5 C s 127 5.931470 5 C px 131 5.816500 5 C px 310 -5.788419 12 N s 169 4.778113 7 C s 140 -4.416547 5 C dxx 253 4.118065 10 C px 147 3.558368 6 H s 148 3.455533 6 H s Vector 298 Occ=0.000000D+00 E= 1.827117D+00 MO Center= 5.6D-01, 9.5D-02, 3.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.430956 5 C s 97 -7.721790 4 C s 194 6.036464 8 C s 196 5.935568 8 C py 430 -5.911538 16 N s 224 5.484757 9 C px 426 -3.988309 16 N s 252 -3.924650 10 C s 427 -3.414906 16 N px 200 3.173069 8 C py Vector 299 Occ=0.000000D+00 E= 1.834527D+00 MO Center= -4.3D-02, -8.0D-03, -1.9D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.605910 5 C s 39 -6.256196 2 N s 281 6.102729 11 C s 99 -4.508254 4 C py 98 -4.294185 4 C px 122 -3.434100 5 C s 310 -3.368246 12 N s 430 3.327613 16 N s 252 3.155807 10 C s 127 3.114838 5 C px Vector 300 Occ=0.000000D+00 E= 1.861535D+00 MO Center= -6.5D-01, -2.4D-01, -7.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 14.421020 7 C s 126 -9.406527 5 C s 161 -6.182784 7 C s 223 5.569520 9 C s 169 5.243694 7 C s 182 -4.640333 7 C dyy 97 -4.240261 4 C s 43 4.191733 2 N s 179 -4.193441 7 C dxx 122 3.989000 5 C s Vector 301 Occ=0.000000D+00 E= 1.875110D+00 MO Center= -1.3D-02, -7.6D-01, -1.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.708902 5 C s 252 7.609768 10 C s 165 -7.169437 7 C s 223 -7.028093 9 C s 122 -4.245292 5 C s 97 3.954143 4 C s 194 3.949453 8 C s 281 -3.301052 11 C s 39 -3.090437 2 N s 311 3.099230 12 N px Vector 302 Occ=0.000000D+00 E= 1.900629D+00 MO Center= 1.8D-01, 5.9D-01, 1.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.646445 9 C s 126 6.090331 5 C s 195 -5.466899 8 C px 165 -4.804672 7 C s 426 -3.604117 16 N s 194 -3.334399 8 C s 225 -2.930489 9 C py 311 2.711560 12 N px 43 -2.637754 2 N s 127 2.563986 5 C px Vector 303 Occ=0.000000D+00 E= 1.918100D+00 MO Center= 8.2D-01, 1.0D-01, 4.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.894297 12 N s 426 -5.358697 16 N s 165 4.787415 7 C s 196 4.063893 8 C py 223 3.922966 9 C s 428 3.614594 16 N py 195 -3.500705 8 C px 427 -3.065794 16 N px 130 -3.036866 5 C s 39 -3.011046 2 N s Vector 304 Occ=0.000000D+00 E= 1.925149D+00 MO Center= 1.6D+00, 5.8D-02, 4.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.619962 5 C s 310 -5.242207 12 N s 165 -4.429598 7 C s 281 -4.431630 11 C s 195 4.273749 8 C px 314 3.657615 12 N s 223 -3.614187 9 C s 122 -3.549057 5 C s 224 3.489497 9 C px 253 -3.423571 10 C px Vector 305 Occ=0.000000D+00 E= 1.950092D+00 MO Center= 3.0D-01, -2.7D-01, -4.0D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.429564 11 C s 252 -7.557470 10 C s 223 6.549110 9 C s 194 -5.936305 8 C s 99 -4.831274 4 C py 314 -4.842640 12 N s 224 -4.561276 9 C px 283 4.232908 11 C py 426 4.227322 16 N s 253 3.741170 10 C px Vector 306 Occ=0.000000D+00 E= 1.960042D+00 MO Center= -2.6D-01, -9.5D-01, -2.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 13.029770 8 C s 223 -12.959322 9 C s 310 11.682980 12 N s 253 -11.386633 10 C px 252 9.149565 10 C s 97 8.335252 4 C s 39 -7.590497 2 N s 99 -7.357618 4 C py 225 7.099076 9 C py 281 -6.984206 11 C s Vector 307 Occ=0.000000D+00 E= 1.989404D+00 MO Center= -4.1D-01, 8.1D-01, 1.9D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.373912 9 C s 196 8.616261 8 C py 426 -8.357156 16 N s 195 -7.438871 8 C px 428 5.423280 16 N py 39 5.386942 2 N s 252 -4.977074 10 C s 225 -4.807742 9 C py 99 3.954798 4 C py 314 -3.734679 12 N s Vector 308 Occ=0.000000D+00 E= 2.014729D+00 MO Center= -6.0D-01, -8.9D-01, -2.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.312012 5 C s 310 5.803969 12 N s 165 -5.550882 7 C s 314 -4.878506 12 N s 281 -4.424196 11 C s 169 -3.517994 7 C s 98 3.429991 4 C px 122 -3.038987 5 C s 140 -2.687367 5 C dxx 196 2.600868 8 C py Vector 309 Occ=0.000000D+00 E= 2.030152D+00 MO Center= -7.2D-01, 5.8D-01, -1.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 17.124009 16 N s 223 -7.954185 9 C s 39 -7.041633 2 N s 430 -6.552415 16 N s 195 5.733275 8 C px 196 -5.715405 8 C py 428 -4.341633 16 N py 422 -3.771373 16 N s 99 -3.606604 4 C py 225 3.293788 9 C py Vector 310 Occ=0.000000D+00 E= 2.039941D+00 MO Center= -2.7D-01, 6.6D-01, 1.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 10.588010 16 N s 196 -6.368170 8 C py 281 -6.116462 11 C s 39 -5.899546 2 N s 310 -5.856103 12 N s 97 4.578608 4 C s 98 4.540351 4 C px 314 4.391093 12 N s 43 3.636863 2 N s 427 3.641762 16 N px Vector 311 Occ=0.000000D+00 E= 2.052508D+00 MO Center= -4.5D-01, -1.2D+00, -1.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 20.251679 2 N s 43 -9.612438 2 N s 426 8.211710 16 N s 310 -7.587373 12 N s 99 6.398653 4 C py 41 6.313994 2 N py 169 -6.089464 7 C s 130 5.064948 5 C s 98 4.401884 4 C px 281 -4.208772 11 C s Vector 312 Occ=0.000000D+00 E= 2.064361D+00 MO Center= -6.8D-01, -1.1D-01, -1.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 7.040470 5 C py 99 5.338653 4 C py 98 -5.179528 4 C px 195 4.634161 8 C px 224 3.561810 9 C px 283 -3.400637 11 C py 254 -3.215666 10 C py 282 -3.130573 11 C px 39 3.023134 2 N s 40 2.951504 2 N px Vector 313 Occ=0.000000D+00 E= 2.081397D+00 MO Center= -9.0D-01, 1.1D+00, -7.3D-04, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.699151 9 C s 195 -6.163884 8 C px 196 -5.771641 8 C py 426 5.202047 16 N s 427 4.349700 16 N px 197 -3.820264 8 C pz 224 -3.811476 9 C px 194 -3.637256 8 C s 126 -3.616031 5 C s 455 -3.108387 17 O s Vector 314 Occ=0.000000D+00 E= 2.092578D+00 MO Center= -8.3D-01, -2.8D-01, -3.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 11.075802 5 C py 39 -9.081118 2 N s 426 8.278491 16 N s 195 7.648089 8 C px 97 5.467500 4 C s 194 -5.430991 8 C s 197 4.312201 8 C pz 43 4.259447 2 N s 196 3.617428 8 C py 224 3.342824 9 C px Vector 315 Occ=0.000000D+00 E= 2.107752D+00 MO Center= 2.2D-02, -5.1D-02, 4.0D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.519174 11 C s 98 -11.991635 4 C px 223 9.097763 9 C s 194 -7.633399 8 C s 195 -6.656039 8 C px 252 -6.395484 10 C s 282 -5.696849 11 C px 224 -5.426767 9 C px 39 -5.352598 2 N s 128 5.348163 5 C py Vector 316 Occ=0.000000D+00 E= 2.130243D+00 MO Center= 4.5D-01, 2.4D-01, 2.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -4.904755 11 C s 252 4.739611 10 C s 426 -4.658845 16 N s 225 3.814129 9 C py 430 3.789187 16 N s 39 -3.754482 2 N s 223 -3.625047 9 C s 194 3.449497 8 C s 122 -3.239860 5 C s 253 -3.199293 10 C px Vector 317 Occ=0.000000D+00 E= 2.136252D+00 MO Center= 4.5D-01, -4.5D-01, 1.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.270992 5 C s 223 -5.762376 9 C s 281 4.849239 11 C s 99 -3.915432 4 C py 254 3.785823 10 C py 195 3.751925 8 C px 97 -3.531949 4 C s 112 3.108946 4 C dxy 127 2.894776 5 C px 140 -2.575425 5 C dxx Vector 318 Occ=0.000000D+00 E= 2.169921D+00 MO Center= -8.3D-01, 3.2D-01, -2.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.801526 5 C s 196 8.863377 8 C py 169 8.490280 7 C s 127 6.042409 5 C px 99 -5.593994 4 C py 310 5.494236 12 N s 426 -5.178490 16 N s 281 -4.879875 11 C s 43 4.407597 2 N s 129 4.156634 5 C pz Vector 319 Occ=0.000000D+00 E= 2.177291D+00 MO Center= 7.1D-01, 1.7D-01, 3.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.240334 11 C s 97 -5.613101 4 C s 254 5.358517 10 C py 310 5.098694 12 N s 99 -3.600958 4 C py 295 3.304021 11 C dxx 283 3.195484 11 C py 426 -3.191279 16 N s 128 -3.124459 5 C py 269 -2.865060 10 C dyy Vector 320 Occ=0.000000D+00 E= 2.216592D+00 MO Center= -2.4D-01, -1.2D+00, -5.9D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.139832 5 C s 281 -3.806811 11 C s 310 3.356129 12 N s 194 -3.041660 8 C s 112 -2.732824 4 C dxy 430 2.727284 16 N s 97 2.511532 4 C s 296 -2.505763 11 C dxy 253 -2.453703 10 C px 535 -2.305091 22 H s Vector 321 Occ=0.000000D+00 E= 2.248253D+00 MO Center= 6.1D-01, 7.7D-01, 4.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.107305 11 C s 252 -6.477121 10 C s 97 -5.485442 4 C s 254 4.833788 10 C py 283 4.304663 11 C py 426 -3.927602 16 N s 98 -3.720926 4 C px 99 -3.040302 4 C py 126 2.947703 5 C s 253 2.380137 10 C px Vector 322 Occ=0.000000D+00 E= 2.256154D+00 MO Center= -1.0D-01, -7.0D-01, 5.5D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 8.930233 16 N s 223 -8.020014 9 C s 195 5.411567 8 C px 253 -4.647430 10 C px 225 4.469279 9 C py 310 4.265780 12 N s 252 4.052849 10 C s 196 -3.817981 8 C py 281 -3.587843 11 C s 224 3.250057 9 C px Vector 323 Occ=0.000000D+00 E= 2.285625D+00 MO Center= 3.9D-02, 9.6D-01, 2.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 14.877948 16 N s 223 -7.748747 9 C s 281 7.444278 11 C s 196 -6.261909 8 C py 296 4.644864 11 C dxy 225 4.564807 9 C py 195 4.227772 8 C px 254 4.219639 10 C py 535 3.977666 22 H s 126 -3.579408 5 C s Vector 324 Occ=0.000000D+00 E= 2.331058D+00 MO Center= 1.2D-01, 2.1D-01, 2.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.782247 2 N s 126 -4.120904 5 C s 238 -3.825292 9 C dxy 314 3.279343 12 N s 99 3.074418 4 C py 426 2.967233 16 N s 209 -2.852109 8 C dxy 281 -2.837936 11 C s 252 2.764743 10 C s 223 2.732962 9 C s Vector 325 Occ=0.000000D+00 E= 2.352826D+00 MO Center= 8.2D-01, 3.0D-02, 4.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 8.146158 12 N s 535 -3.789489 22 H s 43 -3.675592 2 N s 169 -3.067645 7 C s 296 -3.044546 11 C dxy 298 2.859106 11 C dyy 39 -2.815769 2 N s 225 2.773788 9 C py 257 -2.680266 10 C px 329 -2.682625 12 N dzz Vector 326 Occ=0.000000D+00 E= 2.366130D+00 MO Center= -3.6D-01, 2.0D-02, 3.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 3.686881 12 N s 281 2.691623 11 C s 252 -2.458401 10 C s 97 -2.254870 4 C s 324 -1.928785 12 N dxx 169 -1.820494 7 C s 329 -1.814835 12 N dzz 306 -1.601038 12 N s 430 -1.560865 16 N s 535 1.518825 22 H s Vector 327 Occ=0.000000D+00 E= 2.388791D+00 MO Center= 7.8D-01, -8.1D-01, 3.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 4.739576 12 N s 535 4.401322 22 H s 310 4.194292 12 N s 257 -3.710555 10 C px 298 -3.517856 11 C dyy 281 3.332495 11 C s 296 3.305391 11 C dxy 372 -3.281342 14 O s 266 3.065638 10 C dxx 277 -3.079536 11 C s Vector 328 Occ=0.000000D+00 E= 2.407525D+00 MO Center= -8.8D-02, 7.7D-01, 2.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.388568 2 N s 223 4.603835 9 C s 426 4.489363 16 N s 126 -3.105170 5 C s 99 2.992847 4 C py 209 -2.642345 8 C dxy 252 -2.637226 10 C s 253 2.589775 10 C px 238 -2.443325 9 C dxy 241 -2.289314 9 C dyz Vector 329 Occ=0.000000D+00 E= 2.413853D+00 MO Center= 4.3D-01, 4.6D-01, 3.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.060721 16 N s 254 3.814537 10 C py 225 3.636575 9 C py 196 -3.292725 8 C py 267 -3.168085 10 C dxy 397 -2.883681 15 O s 440 -2.426753 16 N dxx 298 2.338048 11 C dyy 535 -2.280061 22 H s 281 1.950371 11 C s Vector 330 Occ=0.000000D+00 E= 2.431470D+00 MO Center= 7.9D-01, -5.7D-01, 3.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 4.789869 12 N s 252 4.502966 10 C s 281 -4.183788 11 C s 39 -4.101365 2 N s 257 -2.718541 10 C px 43 -2.147091 2 N s 56 2.072664 2 N dyy 343 -1.984073 13 O s 253 -1.843932 10 C px 426 -1.836879 16 N s Vector 331 Occ=0.000000D+00 E= 2.456681D+00 MO Center= 1.5D-01, 4.0D-01, 2.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.613482 12 N s 397 -4.428185 15 O s 252 3.284320 10 C s 225 3.173250 9 C py 39 3.152660 2 N s 267 -2.697241 10 C dxy 257 -2.433134 10 C px 126 -2.372866 5 C s 238 2.331356 9 C dxy 128 2.149898 5 C py Vector 332 Occ=0.000000D+00 E= 2.502798D+00 MO Center= 9.9D-01, 1.7D+00, 7.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 12.437629 15 O s 545 -5.152790 23 H s 398 -5.040751 15 O px 430 3.993908 16 N s 426 -3.783164 16 N s 252 -3.450331 10 C s 240 -3.380339 9 C dyy 225 -3.336631 9 C py 223 -3.198683 9 C s 196 2.816169 8 C py Vector 333 Occ=0.000000D+00 E= 2.579654D+00 MO Center= -8.7D-02, 7.1D-01, 1.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.957536 5 C s 397 7.040642 15 O s 225 -5.571283 9 C py 296 4.944465 11 C dxy 194 -4.844319 8 C s 253 4.426944 10 C px 196 4.386227 8 C py 39 -4.231236 2 N s 238 -4.183364 9 C dxy 426 -4.014302 16 N s Vector 334 Occ=0.000000D+00 E= 2.602469D+00 MO Center= 1.6D+00, 5.8D-01, 9.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.789474 10 C s 397 -6.378248 15 O s 314 -5.869713 12 N s 194 5.412184 8 C s 225 4.965965 9 C py 223 -4.725252 9 C s 368 -4.390146 14 O s 310 3.998243 12 N s 339 -3.601144 13 O s 224 3.357658 9 C px Vector 335 Occ=0.000000D+00 E= 2.623664D+00 MO Center= 8.7D-01, 7.0D-01, 5.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 4.616294 16 N s 39 4.391623 2 N s 257 4.408665 10 C px 126 -4.321353 5 C s 314 -4.335501 12 N s 397 4.234257 15 O s 455 4.211200 17 O s 368 -3.656932 14 O s 252 3.323853 10 C s 225 -3.034841 9 C py Vector 336 Occ=0.000000D+00 E= 2.636865D+00 MO Center= -5.8D-01, 1.1D+00, 7.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 7.321895 17 O s 430 6.982995 16 N s 39 -5.665543 2 N s 169 5.511036 7 C s 428 -4.824046 16 N py 195 4.685406 8 C px 223 -4.597754 9 C s 194 4.298004 8 C s 68 3.721171 3 O s 224 3.556683 9 C px Vector 337 Occ=0.000000D+00 E= 2.651597D+00 MO Center= -9.0D-01, -1.5D+00, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.990422 2 N s 68 6.025773 3 O s 39 -5.880871 2 N s 10 5.700138 1 O s 455 -5.050607 17 O s 126 -4.327975 5 C s 195 -3.617324 8 C px 314 -3.402183 12 N s 430 -3.330366 16 N s 428 3.224362 16 N py Vector 338 Occ=0.000000D+00 E= 2.664255D+00 MO Center= 1.4D+00, -4.4D-01, 5.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.141581 13 O s 368 -5.117208 14 O s 10 -4.827947 1 O s 126 -3.958404 5 C s 313 3.817209 12 N pz 40 3.655649 2 N px 68 3.581704 3 O s 312 -3.581642 12 N py 98 -2.885761 4 C px 372 -2.818860 14 O s Vector 339 Occ=0.000000D+00 E= 2.682720D+00 MO Center= -1.5D+00, 1.3D+00, -2.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 9.001215 18 O s 223 7.206902 9 C s 195 -6.429921 8 C px 426 -6.148317 16 N s 427 6.170754 16 N px 169 4.639989 7 C s 485 4.647522 18 O px 126 -4.577240 5 C s 455 -4.038377 17 O s 428 3.782380 16 N py Vector 340 Occ=0.000000D+00 E= 2.696316D+00 MO Center= -6.4D-01, -1.8D+00, -2.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.074779 1 O s 68 -6.954105 3 O s 281 -6.934204 11 C s 40 -6.786999 2 N px 98 6.293303 4 C px 339 4.176489 13 O s 41 3.802839 2 N py 484 -3.557004 18 O s 69 -3.446812 3 O px 12 3.311025 1 O py Vector 341 Occ=0.000000D+00 E= 2.719497D+00 MO Center= 3.3D-01, 8.0D-01, 3.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 4.091046 16 N s 546 3.297164 23 H s 545 -3.002623 23 H s 267 2.932085 10 C dxy 223 -2.839887 9 C s 240 2.840274 9 C dyy 428 -2.768347 16 N py 195 2.353412 8 C px 314 -2.321370 12 N s 238 2.274050 9 C dxy Vector 342 Occ=0.000000D+00 E= 2.730566D+00 MO Center= -1.7D-01, 6.0D-01, 2.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.007790 16 N s 194 -4.822215 8 C s 43 -4.605342 2 N s 296 -4.488651 11 C dxy 484 4.110399 18 O s 112 -4.046485 4 C dxy 535 -3.306038 22 H s 427 3.267641 16 N px 459 -2.960311 17 O s 368 -2.690269 14 O s Vector 343 Occ=0.000000D+00 E= 2.748983D+00 MO Center= 2.4D+00, -5.7D-02, 9.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 8.624652 12 N s 223 -6.650078 9 C s 368 5.133045 14 O s 194 4.792217 8 C s 257 -4.275252 10 C px 252 3.929489 10 C s 343 -3.902729 13 O s 224 3.698707 9 C px 253 -3.612790 10 C px 397 -3.194421 15 O s Vector 344 Occ=0.000000D+00 E= 2.798865D+00 MO Center= 3.2D-02, 1.3D-01, 3.0D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.768527 5 C s 252 -3.522594 10 C s 238 3.373970 9 C dxy 223 3.349653 9 C s 296 -3.298678 11 C dxy 112 -3.154276 4 C dxy 426 -3.120342 16 N s 122 -2.964105 5 C s 281 2.920683 11 C s 209 2.668495 8 C dxy Vector 345 Occ=0.000000D+00 E= 2.819648D+00 MO Center= -8.8D-01, -2.0D+00, -4.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.079982 2 N s 39 6.112247 2 N s 281 -4.343332 11 C s 223 4.097525 9 C s 430 -3.686111 16 N s 72 -3.488039 3 O s 41 3.250658 2 N py 97 -2.939043 4 C s 103 2.911220 4 C py 14 -2.746193 1 O s Vector 346 Occ=0.000000D+00 E= 2.870006D+00 MO Center= -7.2D-01, 9.1D-01, -9.5D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -6.427558 16 N s 397 5.905629 15 O s 169 4.457484 7 C s 43 4.299246 2 N s 225 -3.218295 9 C py 545 -3.013222 23 H s 194 2.887588 8 C s 200 2.866651 8 C py 72 -2.698313 3 O s 196 2.668353 8 C py Vector 347 Occ=0.000000D+00 E= 2.903747D+00 MO Center= -1.1D+00, 3.9D-01, -6.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.732482 7 C s 430 6.635522 16 N s 43 5.790133 2 N s 130 -5.797595 5 C s 133 5.706067 5 C pz 126 4.418552 5 C s 426 4.218082 16 N s 199 3.741319 8 C px 102 3.721876 4 C px 488 -3.402598 18 O s Vector 348 Occ=0.000000D+00 E= 2.975573D+00 MO Center= -2.3D-01, -2.0D-01, -5.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.218770 5 C s 281 -8.159436 11 C s 98 5.650039 4 C px 195 3.839341 8 C px 224 3.813791 9 C px 223 -3.657066 9 C s 39 3.610071 2 N s 169 -3.353926 7 C s 257 -3.350076 10 C px 100 2.851016 4 C pz Vector 349 Occ=0.000000D+00 E= 2.993081D+00 MO Center= -4.2D-01, 1.2D-01, -7.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.958339 5 C s 281 -6.503955 11 C s 195 5.698784 8 C px 98 5.229857 4 C px 169 -4.420622 7 C s 194 -4.375441 8 C s 196 3.955901 8 C py 43 -3.847847 2 N s 223 -3.834799 9 C s 197 3.717885 8 C pz Vector 350 Occ=0.000000D+00 E= 3.026439D+00 MO Center= 1.5D-01, 1.3D+00, 1.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.657174 9 C s 126 -4.543363 5 C s 546 -3.810060 23 H s 430 3.731534 16 N s 99 3.259620 4 C py 39 2.571719 2 N s 200 -2.569150 8 C py 283 -2.543920 11 C py 545 2.459747 23 H s 254 -2.197708 10 C py Vector 351 Occ=0.000000D+00 E= 3.038124D+00 MO Center= -6.2D-01, -1.1D-01, -1.1D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.773425 5 C s 97 -5.985285 4 C s 132 4.084493 5 C py 169 -4.043854 7 C s 128 -3.876154 5 C py 430 -3.760704 16 N s 99 -3.102474 4 C py 488 3.105780 18 O s 98 2.992328 4 C px 505 -2.710201 19 H s Vector 352 Occ=0.000000D+00 E= 3.060008D+00 MO Center= -6.1D-01, 4.5D-01, -9.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 6.926397 7 C s 194 5.549821 8 C s 43 3.902886 2 N s 126 -3.690204 5 C s 72 -3.333426 3 O s 102 3.261248 4 C px 130 -3.228826 5 C s 44 -2.885546 2 N px 133 2.810468 5 C pz 199 2.766928 8 C px Vector 353 Occ=0.000000D+00 E= 3.065284D+00 MO Center= -1.5D-01, 2.5D-01, -6.9D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.201070 11 C s 314 -2.735406 12 N s 430 2.498308 16 N s 126 2.439521 5 C s 372 2.324784 14 O s 488 -2.149157 18 O s 252 -2.024183 10 C s 132 -1.992382 5 C py 169 1.812668 7 C s 283 1.653868 11 C py Vector 354 Occ=0.000000D+00 E= 3.099422D+00 MO Center= 4.1D-01, -2.0D-01, 7.0D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.225654 5 C s 223 4.484948 9 C s 194 -3.108658 8 C s 252 -3.087890 10 C s 225 -2.690130 9 C py 128 2.654571 5 C py 426 -2.615534 16 N s 314 2.569794 12 N s 254 -2.478432 10 C py 165 -2.367224 7 C s Vector 355 Occ=0.000000D+00 E= 3.166052D+00 MO Center= 3.1D-01, -2.5D-01, -6.8D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.324788 9 C s 97 -5.603874 4 C s 281 5.406248 11 C s 252 -5.125973 10 C s 126 3.880582 5 C s 14 -3.665386 1 O s 253 3.309520 10 C px 282 -2.969369 11 C px 254 -2.618057 10 C py 43 2.406468 2 N s Vector 356 Occ=0.000000D+00 E= 3.185241D+00 MO Center= -1.1D-01, -5.0D-01, -4.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.436365 4 C s 281 -5.803213 11 C s 194 4.102156 8 C s 252 3.708709 10 C s 253 -3.001321 10 C px 126 -2.863437 5 C s 277 2.855472 11 C s 223 -2.830264 9 C s 535 -2.785570 22 H s 282 2.720758 11 C px Vector 357 Occ=0.000000D+00 E= 3.203580D+00 MO Center= 1.5D-01, -2.7D-02, -2.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -3.115519 11 C s 223 3.015879 9 C s 254 -2.836101 10 C py 343 2.308912 13 O s 43 2.074310 2 N s 515 1.967572 20 H s 283 -1.909963 11 C py 368 -1.673189 14 O s 165 -1.656032 7 C s 313 1.642088 12 N pz Vector 358 Occ=0.000000D+00 E= 3.233888D+00 MO Center= -8.8D-01, -1.3D-01, -6.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.698067 11 C s 97 -6.536878 4 C s 194 -5.736034 8 C s 126 5.402023 5 C s 252 -4.613620 10 C s 165 3.651735 7 C s 283 3.383272 11 C py 488 3.374442 18 O s 72 3.281028 3 O s 147 -3.266252 6 H s Vector 359 Occ=0.000000D+00 E= 3.290234D+00 MO Center= 1.6D+00, -1.2D-01, 3.8D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.999582 12 N s 372 -5.946043 14 O s 368 5.389722 14 O s 339 5.169306 13 O s 343 -4.336460 13 O s 43 -3.043591 2 N s 126 2.387496 5 C s 194 2.162002 8 C s 426 -2.103175 16 N s 430 2.014692 16 N s Vector 360 Occ=0.000000D+00 E= 3.293134D+00 MO Center= -7.9D-01, -3.8D-01, -8.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.532930 11 C s 147 -4.290797 6 H s 252 -4.050284 10 C s 165 -3.964024 7 C s 127 -3.696206 5 C px 223 3.050330 9 C s 515 2.221022 20 H s 283 2.176498 11 C py 253 2.152277 10 C px 282 -2.045047 11 C px Vector 361 Occ=0.000000D+00 E= 3.311475D+00 MO Center= -3.9D-01, 4.8D-01, -5.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.085307 16 N s 459 -4.896482 17 O s 314 -4.125073 12 N s 343 3.876407 13 O s 455 3.839363 17 O s 72 3.316908 3 O s 200 -3.186988 8 C py 488 -2.963002 18 O s 43 -2.842711 2 N s 97 -2.646878 4 C s Vector 362 Occ=0.000000D+00 E= 3.321730D+00 MO Center= -2.0D-01, -5.3D-01, -7.6D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.387958 2 N s 314 -5.845171 12 N s 430 4.534582 16 N s 126 4.445471 5 C s 257 3.882083 10 C px 488 -3.830952 18 O s 372 3.687039 14 O s 10 3.551634 1 O s 199 3.391711 8 C px 14 -3.345104 1 O s Vector 363 Occ=0.000000D+00 E= 3.348881D+00 MO Center= -5.3D-01, 7.1D-01, -5.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.921339 16 N s 455 5.854654 17 O s 459 -5.832788 17 O s 126 2.790720 5 C s 397 -2.312420 15 O s 368 2.263564 14 O s 128 1.975124 5 C py 195 1.761587 8 C px 432 1.751732 16 N py 505 1.584677 19 H s Vector 364 Occ=0.000000D+00 E= 3.351934D+00 MO Center= 2.9D+00, -1.1D-01, 1.1D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 12.213761 13 O s 372 -11.982531 14 O s 368 10.142359 14 O s 339 -10.065646 13 O s 317 6.343546 12 N pz 316 -5.828957 12 N py 223 -4.570849 9 C s 397 -3.487352 15 O s 252 3.010878 10 C s 225 2.759289 9 C py Vector 365 Occ=0.000000D+00 E= 3.380675D+00 MO Center= -8.8D-01, -2.9D-01, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.783787 2 N s 459 -8.561579 17 O s 455 7.418278 17 O s 430 7.071783 16 N s 14 -6.210570 1 O s 10 5.768503 1 O s 72 -5.217285 3 O s 281 -4.972761 11 C s 252 4.894824 10 C s 223 -4.452300 9 C s Vector 366 Occ=0.000000D+00 E= 3.390933D+00 MO Center= -9.4D-01, -2.2D+00, -4.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 13.343487 3 O s 14 -11.014667 1 O s 68 -9.913032 3 O s 44 8.353481 2 N px 10 7.528714 1 O s 45 -4.220487 2 N py 46 3.712719 2 N pz 286 2.835009 11 C px 281 -2.806822 11 C s 98 2.673671 4 C px Vector 367 Occ=0.000000D+00 E= 3.397105D+00 MO Center= -1.2D+00, 1.1D+00, -2.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 12.612509 18 O s 484 -10.041177 18 O s 430 -8.630792 16 N s 431 5.753169 16 N px 397 -4.414630 15 O s 459 -3.809219 17 O s 43 3.583863 2 N s 252 2.741002 10 C s 195 2.659169 8 C px 97 2.625250 4 C s Vector 368 Occ=0.000000D+00 E= 3.406356D+00 MO Center= 6.4D-01, -2.9D-01, 1.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.542603 3 O s 223 5.537510 9 C s 281 5.141332 11 C s 68 -3.965941 3 O s 314 -3.923528 12 N s 43 -3.887631 2 N s 44 3.009548 2 N px 339 -2.997935 13 O s 253 2.864554 10 C px 195 -2.755135 8 C px Vector 369 Occ=0.000000D+00 E= 3.418584D+00 MO Center= -4.6D-01, 2.0D-01, -2.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.672782 17 O s 488 -7.069127 18 O s 455 -6.620961 17 O s 431 -4.768637 16 N px 432 -4.641857 16 N py 484 4.132762 18 O s 72 -3.702146 3 O s 126 3.712041 5 C s 194 -3.633760 8 C s 169 -3.550617 7 C s Vector 370 Occ=0.000000D+00 E= 3.439939D+00 MO Center= 5.6D-02, -1.3D+00, -6.2D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.960729 1 O s 10 -7.721695 1 O s 43 -7.037181 2 N s 281 5.386625 11 C s 132 4.639022 5 C py 44 -4.301654 2 N px 103 -4.225322 4 C py 45 4.130842 2 N py 72 -3.425998 3 O s 459 -2.775046 17 O s Vector 371 Occ=0.000000D+00 E= 3.443957D+00 MO Center= 1.5D-01, 1.6D-01, 1.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.266831 10 C s 196 -4.475451 8 C py 223 -3.628135 9 C s 126 -3.566770 5 C s 225 3.483659 9 C py 426 3.352577 16 N s 97 3.301019 4 C s 68 -2.879035 3 O s 430 2.755813 16 N s 484 2.653237 18 O s Vector 372 Occ=0.000000D+00 E= 3.450560D+00 MO Center= 1.6D-02, 1.1D+00, 1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.664348 5 C s 397 9.798831 15 O s 194 -9.355665 8 C s 459 -8.722628 17 O s 252 -7.740606 10 C s 281 6.797561 11 C s 455 6.715614 17 O s 488 6.712671 18 O s 484 -6.118407 18 O s 196 5.819320 8 C py Vector 373 Occ=0.000000D+00 E= 3.476882D+00 MO Center= 1.6D-01, 1.6D-01, -6.6D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.463225 15 O s 223 6.095590 9 C s 281 6.071538 11 C s 194 -5.813126 8 C s 224 -5.272586 9 C px 252 -4.961752 10 C s 165 4.390816 7 C s 195 -4.374703 8 C px 225 -4.301140 9 C py 226 -3.654053 9 C pz Vector 374 Occ=0.000000D+00 E= 3.496481D+00 MO Center= -1.4D-01, 9.2D-02, -3.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.089504 16 N s 97 3.700054 4 C s 126 -3.294487 5 C s 10 -3.209020 1 O s 194 -3.169688 8 C s 459 -3.103403 17 O s 43 -3.054313 2 N s 14 3.022707 1 O s 455 2.898706 17 O s 99 2.832233 4 C py Vector 375 Occ=0.000000D+00 E= 3.511722D+00 MO Center= -4.7D-01, -4.9D-01, -4.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.638792 16 N s 281 5.334399 11 C s 97 -4.731470 4 C s 426 3.711292 16 N s 488 -3.631734 18 O s 196 -3.189451 8 C py 484 3.042131 18 O s 199 2.884492 8 C px 283 2.679120 11 C py 257 2.572601 10 C px Vector 376 Occ=0.000000D+00 E= 3.530191D+00 MO Center= 4.8D-03, 3.6D-01, -6.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.829405 2 N s 223 5.362087 9 C s 252 -5.323312 10 C s 97 -3.382599 4 C s 397 3.098607 15 O s 72 -2.917111 3 O s 225 -2.834482 9 C py 314 2.807830 12 N s 132 2.738852 5 C py 126 2.664562 5 C s Vector 377 Occ=0.000000D+00 E= 3.547908D+00 MO Center= 3.4D-02, -2.5D-01, -1.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.165179 5 C s 281 -6.838639 11 C s 165 -6.510466 7 C s 223 -6.320006 9 C s 169 -6.286796 7 C s 97 3.781034 4 C s 130 3.104661 5 C s 194 3.004006 8 C s 314 2.668683 12 N s 133 -2.614938 5 C pz Vector 378 Occ=0.000000D+00 E= 3.574691D+00 MO Center= -6.2D-01, -2.6D-01, -1.0D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.072229 5 C s 169 -12.095283 7 C s 165 -9.076187 7 C s 97 -6.950540 4 C s 130 5.443812 5 C s 252 -5.359907 10 C s 281 4.391864 11 C s 133 -4.183022 5 C pz 168 -4.128373 7 C pz 283 4.143099 11 C py Vector 379 Occ=0.000000D+00 E= 3.592556D+00 MO Center= 3.8D-01, -2.7D-01, 6.1D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 10.264602 10 C s 126 -8.337896 5 C s 281 -5.360423 11 C s 283 -4.953139 11 C py 99 4.819853 4 C py 43 4.629654 2 N s 39 2.995576 2 N s 224 -2.618960 9 C px 195 -2.604619 8 C px 248 -2.503052 10 C s Vector 380 Occ=0.000000D+00 E= 3.613526D+00 MO Center= -1.5D-01, -1.6D-01, -5.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.323272 5 C s 169 -5.099562 7 C s 430 -3.711516 16 N s 133 -2.803946 5 C pz 165 -2.623643 7 C s 127 2.540436 5 C px 161 2.518585 7 C s 43 -2.453025 2 N s 130 2.454386 5 C s 269 -2.423447 10 C dyy Vector 381 Occ=0.000000D+00 E= 3.638766D+00 MO Center= 9.7D-02, 2.7D-01, -1.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.545719 4 C s 165 -4.561283 7 C s 223 -3.560056 9 C s 430 3.456702 16 N s 99 3.296062 4 C py 194 -3.174063 8 C s 128 3.119210 5 C py 169 -2.933241 7 C s 200 -2.881200 8 C py 127 -2.422883 5 C px Vector 382 Occ=0.000000D+00 E= 3.643914D+00 MO Center= 5.1D-01, -2.0D-01, 1.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 10.039389 10 C s 126 -8.761833 5 C s 225 3.946498 9 C py 169 3.271955 7 C s 196 -3.183107 8 C py 253 -3.192648 10 C px 281 -3.196583 11 C s 283 -2.906471 11 C py 43 2.537185 2 N s 98 -2.473891 4 C px Vector 383 Occ=0.000000D+00 E= 3.669862D+00 MO Center= -1.6D-02, 3.8D-01, -1.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -4.566249 16 N s 223 4.411292 9 C s 195 -2.863218 8 C px 194 2.848287 8 C s 98 -2.652205 4 C px 455 -2.391166 17 O s 126 -2.241107 5 C s 257 2.059483 10 C px 459 2.019851 17 O s 127 1.933670 5 C px Vector 384 Occ=0.000000D+00 E= 3.676743D+00 MO Center= -2.3D-01, 4.8D-02, -6.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -4.592362 8 C s 169 4.224583 7 C s 165 3.862308 7 C s 127 3.674358 5 C px 314 -3.485152 12 N s 39 -3.149555 2 N s 97 -3.130250 4 C s 223 3.128062 9 C s 281 2.839755 11 C s 147 2.699317 6 H s Vector 385 Occ=0.000000D+00 E= 3.693911D+00 MO Center= -3.2D-01, 1.1D-01, -2.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 3.665292 15 O s 126 2.575590 5 C s 225 -2.570809 9 C py 314 -2.370692 12 N s 194 -2.357100 8 C s 253 2.281313 10 C px 129 1.906159 5 C pz 426 1.831608 16 N s 196 1.617902 8 C py 368 -1.618665 14 O s Vector 386 Occ=0.000000D+00 E= 3.713056D+00 MO Center= -5.5D-01, -1.7D-01, -9.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 3.452552 8 C py 169 3.366042 7 C s 97 -3.098457 4 C s 43 3.016497 2 N s 165 2.926331 7 C s 99 2.549554 4 C py 39 2.366333 2 N s 283 -2.360881 11 C py 426 -2.263472 16 N s 163 -2.188946 7 C py Vector 387 Occ=0.000000D+00 E= 3.719562D+00 MO Center= -7.0D-01, -2.5D-01, -6.8D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.213219 7 C s 97 -4.726073 4 C s 129 3.610738 5 C pz 195 3.559292 8 C px 426 3.465905 16 N s 169 3.194282 7 C s 126 2.816889 5 C s 281 2.803323 11 C s 224 2.269227 9 C px 252 -2.262790 10 C s Vector 388 Occ=0.000000D+00 E= 3.734200D+00 MO Center= -7.8D-02, -1.7D-01, -3.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.097806 7 C s 165 4.180957 7 C s 127 4.100483 5 C px 147 3.527808 6 H s 430 3.418390 16 N s 194 -2.886922 8 C s 126 2.399698 5 C s 130 -2.357976 5 C s 223 -2.131659 9 C s 225 2.024565 9 C py Vector 389 Occ=0.000000D+00 E= 3.750456D+00 MO Center= 3.5D-02, -4.8D-02, -6.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.282760 8 C s 126 -5.518592 5 C s 252 4.224969 10 C s 97 3.992646 4 C s 223 -3.222352 9 C s 253 -2.673602 10 C px 515 -2.516719 20 H s 430 -2.258909 16 N s 162 2.064648 7 C px 283 -2.036209 11 C py Vector 390 Occ=0.000000D+00 E= 3.784324D+00 MO Center= -1.4D-01, -2.5D-01, -3.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 5.308446 5 C py 223 -4.975615 9 C s 98 -4.804509 4 C px 195 4.529518 8 C px 282 -3.110527 11 C px 196 2.773855 8 C py 224 2.559639 9 C px 197 2.506663 8 C pz 283 -2.518311 11 C py 100 -2.398552 4 C pz Vector 391 Occ=0.000000D+00 E= 3.789310D+00 MO Center= -3.0D-01, -3.8D-01, -7.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 2.145378 10 C py 281 2.065418 11 C s 252 -1.982123 10 C s 14 1.956123 1 O s 283 1.951640 11 C py 223 -1.917545 9 C s 126 1.817267 5 C s 128 1.675227 5 C py 195 1.652957 8 C px 505 -1.578048 19 H s Vector 392 Occ=0.000000D+00 E= 3.804922D+00 MO Center= -4.9D-01, -1.2D-01, -6.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.152842 10 C s 43 3.640355 2 N s 126 -3.639968 5 C s 397 -3.521026 15 O s 281 -3.485827 11 C s 128 -3.159574 5 C py 225 3.060049 9 C py 72 -2.862358 3 O s 430 2.791379 16 N s 484 2.740442 18 O s Vector 393 Occ=0.000000D+00 E= 3.811062D+00 MO Center= -9.1D-01, 4.3D-02, -1.3D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.957082 9 C s 281 -2.691116 11 C s 180 -2.330552 7 C dxy 167 2.164921 7 C py 68 -1.985795 3 O s 98 1.952135 4 C px 484 1.932691 18 O s 144 1.882396 5 C dyz 128 -1.777093 5 C py 141 1.654857 5 C dxy Vector 394 Occ=0.000000D+00 E= 3.821097D+00 MO Center= -5.8D-01, 7.4D-03, -4.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.727072 9 C s 195 -3.403832 8 C px 98 2.934972 4 C px 128 -2.800039 5 C py 169 2.297985 7 C s 224 -2.285115 9 C px 127 1.947224 5 C px 197 -1.951896 8 C pz 253 1.911102 10 C px 314 -1.903677 12 N s Vector 395 Occ=0.000000D+00 E= 3.830739D+00 MO Center= -2.8D-01, 5.3D-01, -4.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.685115 4 C s 194 -5.366785 8 C s 281 -3.930812 11 C s 128 3.896089 5 C py 430 2.988260 16 N s 223 2.450977 9 C s 459 -2.394320 17 O s 195 -2.219912 8 C px 43 -1.965356 2 N s 99 1.903274 4 C py Vector 396 Occ=0.000000D+00 E= 3.853873D+00 MO Center= -5.1D-01, -4.3D-01, -5.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.451397 4 C s 223 -3.172326 9 C s 535 -3.028608 22 H s 225 2.981747 9 C py 126 -2.575400 5 C s 252 2.520710 10 C s 426 2.514511 16 N s 253 -2.335932 10 C px 397 -2.314680 15 O s 195 2.290236 8 C px Vector 397 Occ=0.000000D+00 E= 3.862580D+00 MO Center= -1.2D-01, 1.0D-02, -2.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.373758 9 C s 252 -4.104115 10 C s 97 3.633464 4 C s 397 3.537403 15 O s 128 3.394206 5 C py 225 -3.254316 9 C py 99 3.206230 4 C py 126 -3.030191 5 C s 281 2.878746 11 C s 314 -2.429013 12 N s Vector 398 Occ=0.000000D+00 E= 3.887710D+00 MO Center= -3.1D-01, 3.3D-01, -4.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.795427 9 C s 97 5.421688 4 C s 194 -5.022517 8 C s 225 -4.895426 9 C py 252 -4.319083 10 C s 169 3.612605 7 C s 397 3.383943 15 O s 254 -2.894859 10 C py 281 -2.483834 11 C s 195 -2.315048 8 C px Vector 399 Occ=0.000000D+00 E= 3.918702D+00 MO Center= -3.6D-01, -2.8D-01, -3.8D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.897042 5 C s 97 -5.151273 4 C s 281 4.508454 11 C s 252 -4.393972 10 C s 122 -2.485762 5 C s 314 2.438911 12 N s 127 2.143896 5 C px 99 -2.036628 4 C py 165 2.043979 7 C s 238 1.979081 9 C dxy Vector 400 Occ=0.000000D+00 E= 3.933827D+00 MO Center= -9.9D-01, -5.7D-01, -4.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.174986 5 C s 194 -10.396660 8 C s 97 -7.905630 4 C s 169 -7.285694 7 C s 223 6.535873 9 C s 252 -4.863557 10 C s 133 -4.017879 5 C pz 130 3.391406 5 C s 129 3.343139 5 C pz 99 -3.152922 4 C py Vector 401 Occ=0.000000D+00 E= 3.950707D+00 MO Center= -3.4D-01, 9.0D-01, -6.6D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.392455 9 C s 97 2.918452 4 C s 169 2.766658 7 C s 225 -2.476461 9 C py 426 -2.410651 16 N s 314 -2.387266 12 N s 430 2.383859 16 N s 254 -2.262325 10 C py 488 -2.079254 18 O s 195 -2.013690 8 C px Vector 402 Occ=0.000000D+00 E= 3.970039D+00 MO Center= -3.2D-01, 1.0D+00, 6.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.413602 9 C s 97 -2.448543 4 C s 195 -2.137536 8 C px 98 1.848094 4 C px 194 -1.629948 8 C s 128 -1.534449 5 C py 426 -1.521420 16 N s 225 -1.390273 9 C py 253 1.283235 10 C px 39 1.231847 2 N s Vector 403 Occ=0.000000D+00 E= 3.986625D+00 MO Center= -4.1D-01, 3.9D-01, -1.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -8.912539 8 C s 223 8.641779 9 C s 126 8.385942 5 C s 97 -7.312124 4 C s 252 -7.185331 10 C s 281 5.567442 11 C s 169 -4.903403 7 C s 225 -3.667041 9 C py 133 -3.455256 5 C pz 253 3.181171 10 C px Vector 404 Occ=0.000000D+00 E= 4.005514D+00 MO Center= -7.6D-01, -2.6D-01, -7.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.262850 4 C s 126 -7.694166 5 C s 194 6.132878 8 C s 223 -5.633868 9 C s 252 5.582480 10 C s 169 4.377932 7 C s 281 -3.573778 11 C s 195 2.794724 8 C px 196 -2.645455 8 C py 225 2.638745 9 C py Vector 405 Occ=0.000000D+00 E= 4.020856D+00 MO Center= -1.1D+00, 6.6D-02, -2.1D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 3.549378 5 C py 128 3.438376 5 C py 281 3.237870 11 C s 195 3.007952 8 C px 126 2.984640 5 C s 252 -2.460359 10 C s 98 -2.446050 4 C px 39 -2.176607 2 N s 194 -2.061727 8 C s 426 2.013363 16 N s Vector 406 Occ=0.000000D+00 E= 4.030731D+00 MO Center= -1.5D-01, 1.9D-01, -3.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.782287 8 C s 223 -7.470223 9 C s 126 -5.726603 5 C s 252 5.015138 10 C s 112 3.594875 4 C dxy 296 3.198782 11 C dxy 269 -2.933282 10 C dyy 72 -2.408407 3 O s 43 2.186983 2 N s 68 2.110107 3 O s Vector 407 Occ=0.000000D+00 E= 4.059276D+00 MO Center= -6.2D-01, -7.8D-02, -7.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.808687 8 C s 169 3.607076 7 C s 225 2.862270 9 C py 165 -2.521547 7 C s 397 -2.528841 15 O s 147 2.426032 6 H s 238 2.350754 9 C dxy 196 -2.306180 8 C py 269 2.297777 10 C dyy 296 -2.081552 11 C dxy Vector 408 Occ=0.000000D+00 E= 4.074445D+00 MO Center= -4.3D-02, -3.2D-02, -3.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 3.380501 9 C py 112 -2.687773 4 C dxy 209 -2.468626 8 C dxy 99 -2.369092 4 C py 397 -2.260227 15 O s 212 -2.184086 8 C dyz 254 1.954189 10 C py 283 1.947160 11 C py 165 1.915180 7 C s 39 -1.854037 2 N s Vector 409 Occ=0.000000D+00 E= 4.086175D+00 MO Center= -7.2D-02, 9.2D-02, -2.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.665191 11 C s 252 -3.663808 10 C s 238 3.492777 9 C dxy 194 -2.799570 8 C s 97 -2.546848 4 C s 254 2.191901 10 C py 427 -2.153400 16 N px 484 -2.110359 18 O s 126 1.877342 5 C s 196 1.857215 8 C py Vector 410 Occ=0.000000D+00 E= 4.117605D+00 MO Center= 1.0D+00, -1.7D+00, 2.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.012429 5 C s 165 1.909605 7 C s 97 -1.407057 4 C s 43 1.315625 2 N s 426 -1.190426 16 N s 99 -1.141775 4 C py 314 1.054347 12 N s 281 -1.044859 11 C s 267 0.995140 10 C dxy 130 -0.957397 5 C s Vector 411 Occ=0.000000D+00 E= 4.149085D+00 MO Center= -3.1D-01, -5.2D-02, -5.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.524939 11 C s 223 -3.248346 9 C s 169 -3.201419 7 C s 296 3.138125 11 C dxy 98 -2.887337 4 C px 535 2.683438 22 H s 238 -2.567637 9 C dxy 209 -2.385883 8 C dxy 269 -2.382927 10 C dyy 127 2.297747 5 C px Vector 412 Occ=0.000000D+00 E= 4.182735D+00 MO Center= -6.0D-01, -9.0D-02, -1.0D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.423041 11 C s 97 -3.639396 4 C s 223 -3.507112 9 C s 194 2.604444 8 C s 128 2.588263 5 C py 195 2.591156 8 C px 267 2.264596 10 C dxy 98 -1.955132 4 C px 401 1.950467 15 O s 252 -1.902019 10 C s Vector 413 Occ=0.000000D+00 E= 4.187444D+00 MO Center= 4.2D-01, -4.5D-02, -1.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.684013 8 C s 267 -3.096020 10 C dxy 93 2.817329 4 C s 97 -2.803828 4 C s 111 2.036032 4 C dxx 401 -1.973335 15 O s 270 -1.661349 10 C dyz 295 -1.648474 11 C dxx 546 1.562759 23 H s 224 1.554082 9 C px Vector 414 Occ=0.000000D+00 E= 4.220103D+00 MO Center= -1.4D-01, 5.1D-03, -3.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.546044 9 C s 126 -6.991237 5 C s 194 -5.440365 8 C s 195 -4.898341 8 C px 224 -4.349286 9 C px 277 3.680919 11 C s 98 -3.610973 4 C px 281 3.551972 11 C s 93 -3.211145 4 C s 295 3.046562 11 C dxx Vector 415 Occ=0.000000D+00 E= 4.242967D+00 MO Center= -5.3D-02, -1.7D-01, -2.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.570638 11 C s 252 -8.142089 10 C s 223 6.954644 9 C s 277 -5.224461 11 C s 97 -3.550129 4 C s 298 -3.447125 11 C dyy 269 3.397388 10 C dyy 219 -3.289075 9 C s 248 3.186104 10 C s 535 3.199183 22 H s Vector 416 Occ=0.000000D+00 E= 4.258338D+00 MO Center= -3.3D-01, 6.2D-02, -1.1D+00, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.412002 5 C s 296 3.924973 11 C dxy 535 3.342587 22 H s 194 -2.835239 8 C s 281 -2.653174 11 C s 127 2.539095 5 C px 252 2.429640 10 C s 223 -2.359903 9 C s 147 2.105135 6 H s 122 -2.056864 5 C s Vector 417 Occ=0.000000D+00 E= 4.274696D+00 MO Center= -3.6D-01, -2.0D-01, -1.2D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.957813 11 C s 252 -3.444607 10 C s 426 -2.281193 16 N s 126 2.228998 5 C s 196 1.905960 8 C py 254 1.836896 10 C py 283 1.788893 11 C py 208 -1.504257 8 C dxx 97 -1.364041 4 C s 427 -1.340574 16 N px Vector 418 Occ=0.000000D+00 E= 4.296689D+00 MO Center= -1.3D+00, 2.4D-01, -2.1D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.288360 7 C s 43 2.659495 2 N s 430 2.501775 16 N s 130 -2.111860 5 C s 131 -1.851462 5 C px 127 -1.813101 5 C px 252 -1.751673 10 C s 165 1.585634 7 C s 166 1.572640 7 C px 126 1.548029 5 C s Vector 419 Occ=0.000000D+00 E= 4.312682D+00 MO Center= -5.3D-01, -2.6D-01, -1.0D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 3.406681 22 H s 296 3.296268 11 C dxy 254 2.974596 10 C py 209 2.854387 8 C dxy 128 -2.629949 5 C py 196 -2.427414 8 C py 126 -2.350422 5 C s 97 2.293048 4 C s 298 -2.290628 11 C dyy 165 -2.104167 7 C s Vector 420 Occ=0.000000D+00 E= 4.318692D+00 MO Center= -2.9D-01, -7.0D-02, -9.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.906329 10 C s 126 -3.329987 5 C s 194 -3.179322 8 C s 535 2.425756 22 H s 127 -2.193520 5 C px 99 2.172020 4 C py 296 2.088617 11 C dxy 223 1.972281 9 C s 282 -1.737469 11 C px 97 1.614826 4 C s Vector 421 Occ=0.000000D+00 E= 4.340299D+00 MO Center= -2.2D-01, -1.9D-02, -2.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.897219 4 C s 281 -6.744067 11 C s 252 2.804293 10 C s 282 2.516059 11 C px 225 2.123785 9 C py 253 -1.983025 10 C px 209 1.940272 8 C dxy 98 1.784242 4 C px 430 1.756122 16 N s 196 -1.645817 8 C py Vector 422 Occ=0.000000D+00 E= 4.358159D+00 MO Center= 1.1D-01, 8.5D-01, 9.4D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 8.814174 10 C s 223 -5.279875 9 C s 546 -3.766497 23 H s 281 -3.521012 11 C s 126 -3.407150 5 C s 194 3.349998 8 C s 401 2.810183 15 O s 225 2.594312 9 C py 224 -2.431564 9 C px 196 -1.844095 8 C py Vector 423 Occ=0.000000D+00 E= 4.372255D+00 MO Center= -3.9D-02, 1.0D+00, 1.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 5.977108 8 C s 126 -3.369196 5 C s 224 3.382226 9 C px 223 -3.018964 9 C s 281 -2.924490 11 C s 459 -2.661711 17 O s 254 -2.621820 10 C py 97 2.338540 4 C s 238 2.168571 9 C dxy 99 2.125214 4 C py Vector 424 Occ=0.000000D+00 E= 4.393671D+00 MO Center= 1.9D-02, -2.5D-02, 8.1D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 -2.912276 10 C py 252 2.887096 10 C s 128 2.739967 5 C py 283 -2.053541 11 C py 282 -1.913240 11 C px 98 -1.756078 4 C px 14 -1.609400 1 O s 99 1.544529 4 C py 372 1.530057 14 O s 43 1.462972 2 N s Vector 425 Occ=0.000000D+00 E= 4.436385D+00 MO Center= -4.8D-01, 7.5D-01, -4.8D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.151617 4 C s 126 -8.076448 5 C s 281 -7.918185 11 C s 194 7.665372 8 C s 252 7.217434 10 C s 223 -6.906157 9 C s 165 -3.998016 7 C s 127 -3.840155 5 C px 99 3.790204 4 C py 195 3.775955 8 C px Vector 426 Occ=0.000000D+00 E= 4.449732D+00 MO Center= -6.6D-01, 1.3D-01, -1.2D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.035325 5 C s 269 2.902772 10 C dyy 296 -2.697905 11 C dxy 129 -2.311143 5 C pz 281 -2.297314 11 C s 194 2.205135 8 C s 237 -1.925303 9 C dxx 122 -1.822244 5 C s 143 -1.818859 5 C dyy 44 -1.662271 2 N px Vector 427 Occ=0.000000D+00 E= 4.478261D+00 MO Center= -1.3D+00, 5.1D-02, -4.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.125306 8 C s 128 -6.571821 5 C py 97 -6.074441 4 C s 223 -3.940831 9 C s 196 -3.418488 8 C py 99 -3.202916 4 C py 488 2.572967 18 O s 225 2.491634 9 C py 238 -2.397204 9 C dxy 431 2.256357 16 N px Vector 428 Occ=0.000000D+00 E= 4.504981D+00 MO Center= 2.1D+00, -1.4D-01, 7.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.896322 9 C s 252 -3.027549 10 C s 194 -2.952485 8 C s 224 -2.871103 9 C px 283 2.802849 11 C py 267 -2.537765 10 C dxy 254 2.459415 10 C py 281 1.657321 11 C s 397 1.622259 15 O s 308 1.591709 12 N py Vector 429 Occ=0.000000D+00 E= 4.546847D+00 MO Center= -1.2D+00, 2.2D-01, -3.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.567178 5 C s 97 -5.807530 4 C s 252 -5.330861 10 C s 196 5.033516 8 C py 194 -4.761665 8 C s 127 3.850044 5 C px 122 -3.686931 5 C s 129 3.674373 5 C pz 169 3.364713 7 C s 99 -3.305514 4 C py Vector 430 Occ=0.000000D+00 E= 4.587729D+00 MO Center= -6.7D-01, 2.8D-01, -2.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 4.356770 5 C py 224 4.091900 9 C px 223 -3.953499 9 C s 194 3.907497 8 C s 254 -3.643491 10 C py 98 -3.568939 4 C px 195 3.171474 8 C px 97 2.977088 4 C s 238 -2.981865 9 C dxy 283 -2.694722 11 C py Vector 431 Occ=0.000000D+00 E= 4.627730D+00 MO Center= -1.1D-01, -7.1D-01, -1.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.198033 4 C s 282 3.679847 11 C px 98 3.403856 4 C px 254 3.299843 10 C py 252 -2.805604 10 C s 281 -2.606242 11 C s 128 -2.376436 5 C py 224 -2.286137 9 C px 430 -2.244861 16 N s 238 2.173415 9 C dxy Vector 432 Occ=0.000000D+00 E= 4.652091D+00 MO Center= -2.7D-01, -7.5D-01, -1.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -4.082040 8 C s 112 4.059201 4 C dxy 282 3.284099 11 C px 254 3.072749 10 C py 238 -2.806291 9 C dxy 397 2.755185 15 O s 269 -2.697654 10 C dyy 296 2.544508 11 C dxy 223 -2.423773 9 C s 248 -2.300272 10 C s Vector 433 Occ=0.000000D+00 E= 4.714737D+00 MO Center= -2.7D-01, 4.5D-02, -3.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.775777 5 C s 281 6.597274 11 C s 252 -5.473015 10 C s 194 -5.211650 8 C s 296 -4.839119 11 C dxy 209 3.656727 8 C dxy 97 -3.494817 4 C s 225 -3.415248 9 C py 269 3.234329 10 C dyy 238 3.061023 9 C dxy Vector 434 Occ=0.000000D+00 E= 4.814637D+00 MO Center= -9.9D-01, -3.2D-01, -1.3D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.530669 5 C s 296 -3.538356 11 C dxy 281 3.283684 11 C s 97 -3.059030 4 C s 194 -3.021309 8 C s 223 2.645166 9 C s 169 2.614705 7 C s 238 2.558180 9 C dxy 209 2.519332 8 C dxy 269 2.345382 10 C dyy Vector 435 Occ=0.000000D+00 E= 4.861491D+00 MO Center= 1.2D+00, 2.2D-01, 5.5D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.144872 5 C s 535 3.695467 22 H s 298 -3.034923 11 C dyy 266 2.711277 10 C dxx 277 -2.571332 11 C s 426 -2.572762 16 N s 190 2.369312 8 C s 122 -2.356479 5 C s 248 2.368060 10 C s 430 2.318055 16 N s Vector 436 Occ=0.000000D+00 E= 4.895294D+00 MO Center= -5.0D-01, -1.7D+00, -3.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.539855 2 N s 114 -2.557139 4 C dyy 310 -2.394720 12 N s 43 -2.302625 2 N s 535 -2.263312 22 H s 41 2.060859 2 N py 93 -1.887705 4 C s 296 -1.745375 11 C dxy 112 -1.723540 4 C dxy 298 1.641627 11 C dyy Vector 437 Occ=0.000000D+00 E= 4.910053D+00 MO Center= 3.1D-03, 1.0D+00, 2.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 4.783120 16 N s 126 -4.213142 5 C s 310 -2.396023 12 N s 196 -2.383740 8 C py 190 -2.202078 8 C s 211 -2.121724 8 C dyy 252 1.848561 10 C s 430 -1.852593 16 N s 208 -1.702564 8 C dxx 427 1.655145 16 N px Vector 438 Occ=0.000000D+00 E= 5.007700D+00 MO Center= -1.0D+00, -2.2D+00, -4.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.536492 5 C s 194 -1.441139 8 C s 49 -1.325385 2 N dxz 169 -1.320827 7 C s 55 1.253399 2 N dxz 426 1.121078 16 N s 115 1.056620 4 C dyz 252 -0.945756 10 C s 147 -0.784514 6 H s 195 0.772193 8 C px Vector 439 Occ=0.000000D+00 E= 5.011669D+00 MO Center= 1.9D+00, 2.6D-02, 7.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.883228 11 C s 97 -4.397395 4 C s 223 3.885660 9 C s 252 -3.790427 10 C s 310 -3.679453 12 N s 253 3.639624 10 C px 282 -2.614281 11 C px 126 2.327301 5 C s 98 -2.206657 4 C px 194 -2.132614 8 C s Vector 440 Occ=0.000000D+00 E= 5.025132D+00 MO Center= -1.1D+00, 8.5D-01, -1.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.790229 5 C s 426 -1.671292 16 N s 196 1.310773 8 C py 436 -1.291917 16 N dxz 169 -1.214649 7 C s 281 -1.212270 11 C s 442 1.205787 16 N dxz 252 -1.137058 10 C s 98 1.119705 4 C px 225 -1.062807 9 C py Vector 441 Occ=0.000000D+00 E= 5.029543D+00 MO Center= -8.7D-01, -1.4D+00, -3.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.610194 11 C s 98 -1.713065 4 C px 51 -1.528788 2 N dyz 57 1.413275 2 N dyz 39 -1.399083 2 N s 223 1.328569 9 C s 100 -1.091983 4 C pz 113 1.030698 4 C dxz 282 -1.019868 11 C px 310 -0.922551 12 N s Vector 442 Occ=0.000000D+00 E= 5.050610D+00 MO Center= -1.1D+00, 1.5D+00, -1.8D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 438 1.505052 16 N dyz 444 -1.417473 16 N dyz 281 1.157577 11 C s 39 0.973683 2 N s 254 0.902506 10 C py 132 -0.873622 5 C py 430 0.842684 16 N s 210 0.753407 8 C dxz 128 0.669674 5 C py 505 0.652189 19 H s Vector 443 Occ=0.000000D+00 E= 5.068024D+00 MO Center= 2.3D+00, 2.2D-02, 9.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 5.179799 10 C py 281 4.982990 11 C s 223 -3.514874 9 C s 224 -2.798787 9 C px 283 2.624282 11 C py 99 -1.648355 4 C py 282 1.589439 11 C px 225 1.233764 9 C py 319 -1.237800 12 N dxy 97 -1.183454 4 C s Vector 444 Occ=0.000000D+00 E= 5.110740D+00 MO Center= 2.7D+00, 5.4D-02, 1.0D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.045325 9 C s 343 2.626928 13 O s 372 -2.410574 14 O s 281 -2.323743 11 C s 316 -1.944129 12 N py 317 1.841532 12 N pz 195 -1.391304 8 C px 104 1.308250 4 C pz 98 1.231433 4 C px 326 -1.222035 12 N dxz Vector 445 Occ=0.000000D+00 E= 5.121466D+00 MO Center= 7.9D-01, -1.2D-01, 3.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 3.474701 11 C dxy 39 3.008658 2 N s 281 -2.964255 11 C s 426 2.776468 16 N s 126 -2.651658 5 C s 535 2.633466 22 H s 223 -2.472472 9 C s 257 2.354035 10 C px 112 2.283198 4 C dxy 252 2.172234 10 C s Vector 446 Occ=0.000000D+00 E= 5.139359D+00 MO Center= 1.3D+00, 8.0D-01, 7.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 1.654011 5 C pz 316 -1.453315 12 N py 169 1.439654 7 C s 259 -1.402584 10 C pz 200 1.209664 8 C py 372 -1.136481 14 O s 102 0.920505 4 C px 72 -0.905704 3 O s 230 0.879333 9 C pz 126 0.871622 5 C s Vector 447 Occ=0.000000D+00 E= 5.146409D+00 MO Center= -3.0D-01, -1.2D+00, 3.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.579333 9 C s 430 -1.226278 16 N s 199 -1.166860 8 C px 9 -1.089109 1 O pz 195 -1.022557 8 C px 169 -0.896187 7 C s 5 0.880211 1 O pz 224 -0.810638 9 C px 454 0.779544 17 O pz 252 -0.743006 10 C s Vector 448 Occ=0.000000D+00 E= 5.156421D+00 MO Center= -6.7D-02, -5.9D-01, 9.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.338791 1 O s 126 1.339540 5 C s 44 -1.304434 2 N px 194 -1.220467 8 C s 72 -1.102211 3 O s 257 1.100930 10 C px 39 -1.073900 2 N s 316 -1.039558 12 N py 372 -1.033853 14 O s 426 0.955723 16 N s Vector 449 Occ=0.000000D+00 E= 5.164912D+00 MO Center= -3.1D-01, -4.9D-03, 5.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 1.729432 3 O s 44 1.680506 2 N px 14 -1.531408 1 O s 39 1.288219 2 N s 169 1.187118 7 C s 254 -1.048204 10 C py 97 -1.029191 4 C s 196 1.022050 8 C py 259 -0.994878 10 C pz 230 0.943672 9 C pz Vector 450 Occ=0.000000D+00 E= 5.170117D+00 MO Center= 9.5D-01, 8.2D-01, 7.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.130464 11 C s 126 -1.596027 5 C s 169 -1.586156 7 C s 253 1.551513 10 C px 98 -1.541029 4 C px 257 -1.448922 10 C px 343 -1.377151 13 O s 372 1.356414 14 O s 194 -1.321546 8 C s 282 -1.323655 11 C px Vector 451 Occ=0.000000D+00 E= 5.172411D+00 MO Center= -9.6D-01, -1.5D+00, -3.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.374138 2 N s 112 2.329557 4 C dxy 281 -2.047591 11 C s 126 -2.027905 5 C s 128 -1.801916 5 C py 296 1.691774 11 C dxy 98 1.430168 4 C px 430 1.305046 16 N s 287 1.289791 11 C py 104 -1.233638 4 C pz Vector 452 Occ=0.000000D+00 E= 5.184919D+00 MO Center= -3.6D-01, -9.8D-02, -6.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 2.708903 12 N s 257 -2.381006 10 C px 426 1.587166 16 N s 169 1.463570 7 C s 253 1.449292 10 C px 194 -1.410136 8 C s 281 1.404987 11 C s 282 -1.333876 11 C px 97 -1.309363 4 C s 310 -1.235385 12 N s Vector 453 Occ=0.000000D+00 E= 5.186739D+00 MO Center= 1.1D+00, 9.0D-01, 3.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 4.037995 12 N s 257 -3.062352 10 C px 426 1.865925 16 N s 372 -1.645844 14 O s 259 -1.632274 10 C pz 98 -1.598581 4 C px 128 1.470200 5 C py 230 1.322012 9 C pz 238 -1.278645 9 C dxy 286 1.266052 11 C px Vector 454 Occ=0.000000D+00 E= 5.199963D+00 MO Center= 5.2D-02, -5.2D-01, -1.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -2.666325 9 C s 195 2.513934 8 C px 426 2.498967 16 N s 97 2.411858 4 C s 39 -2.247956 2 N s 314 -2.241943 12 N s 224 2.156744 9 C px 267 2.152745 10 C dxy 250 -2.014666 10 C py 430 -1.946025 16 N s Vector 455 Occ=0.000000D+00 E= 5.212449D+00 MO Center= -7.5D-01, -4.8D-01, -2.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -1.993214 3 O s 43 1.869863 2 N s 44 -1.762978 2 N px 257 1.541757 10 C px 286 -1.409919 11 C px 169 -1.370629 7 C s 103 1.338745 4 C py 102 1.317237 4 C px 165 1.316398 7 C s 431 -1.319693 16 N px Vector 456 Occ=0.000000D+00 E= 5.224961D+00 MO Center= -3.9D-01, -3.6D-01, -8.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.335686 2 N s 169 3.739846 7 C s 430 3.565941 16 N s 126 -3.453421 5 C s 257 3.342822 10 C px 102 2.800805 4 C px 314 -2.665958 12 N s 199 2.564698 8 C px 72 -2.514655 3 O s 130 -2.390494 5 C s Vector 457 Occ=0.000000D+00 E= 5.229094D+00 MO Center= -1.5D+00, 5.0D-01, -9.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.000746 16 N s 43 -3.442754 2 N s 488 -3.162960 18 O s 72 2.878043 3 O s 132 -2.604472 5 C py 431 -1.998603 16 N px 44 1.909316 2 N px 112 -1.854035 4 C dxy 296 -1.780617 11 C dxy 199 1.611863 8 C px Vector 458 Occ=0.000000D+00 E= 5.237509D+00 MO Center= -4.6D-01, -2.3D+00, -4.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.330354 1 O s 126 -2.982027 5 C s 44 -2.934710 2 N px 45 2.582222 2 N py 72 -2.417850 3 O s 43 -2.271647 2 N s 169 -2.027851 7 C s 39 1.876303 2 N s 430 -1.876825 16 N s 535 -1.829656 22 H s Vector 459 Occ=0.000000D+00 E= 5.259409D+00 MO Center= -1.1D+00, 2.3D+00, -2.4D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 4.637921 17 O s 432 -3.501028 16 N py 314 2.453343 12 N s 431 -2.447395 16 N px 132 -2.383689 5 C py 488 -2.286896 18 O s 200 2.169575 8 C py 430 -2.162197 16 N s 195 2.129579 8 C px 228 -1.866099 9 C px Vector 460 Occ=0.000000D+00 E= 5.285263D+00 MO Center= 1.3D+00, -3.5D-01, 3.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.959022 12 N s 314 -5.830625 12 N s 223 -3.850444 9 C s 253 -3.639394 10 C px 281 -2.913026 11 C s 372 2.468417 14 O s 252 2.412533 10 C s 257 2.050221 10 C px 343 1.909935 13 O s 43 1.845202 2 N s Vector 461 Occ=0.000000D+00 E= 5.299221D+00 MO Center= -1.8D+00, 5.8D-01, -1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.777901 2 N s 488 3.793217 18 O s 430 -3.757082 16 N s 431 2.758412 16 N px 72 -2.417414 3 O s 132 2.027529 5 C py 199 -1.392954 8 C px 44 -1.344750 2 N px 441 -1.136686 16 N dxy 126 -1.072743 5 C s Vector 462 Occ=0.000000D+00 E= 5.327754D+00 MO Center= -5.8D-01, -7.6D-01, -4.8D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.975871 5 C s 43 3.616512 2 N s 314 3.189315 12 N s 310 -2.920972 12 N s 72 -2.717665 3 O s 39 -2.197168 2 N s 130 -2.121851 5 C s 122 -1.970116 5 C s 44 -1.868639 2 N px 140 -1.791770 5 C dxx Vector 463 Occ=0.000000D+00 E= 5.445215D+00 MO Center= 2.4D+00, -1.2D-01, 8.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 2.531659 12 N dxy 267 2.372592 10 C dxy 39 2.229562 2 N s 223 -2.141489 9 C s 281 1.449601 11 C s 326 -1.396122 12 N dxz 328 1.271873 12 N dyz 343 -1.265015 13 O s 368 1.185630 14 O s 316 1.172333 12 N py Vector 464 Occ=0.000000D+00 E= 5.509983D+00 MO Center= -3.7D-02, -1.0D+00, 9.5D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.655358 2 N s 126 -5.026468 5 C s 426 4.624109 16 N s 99 3.025644 4 C py 93 -2.246048 4 C s 277 2.078430 11 C s 314 1.942627 12 N s 111 -1.867190 4 C dxx 35 -1.850805 2 N s 122 1.845706 5 C s Vector 465 Occ=0.000000D+00 E= 5.553028D+00 MO Center= -1.0D+00, 6.9D-01, -1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 10.403461 16 N s 39 -6.358721 2 N s 223 -5.180047 9 C s 196 -3.874970 8 C py 281 3.271101 11 C s 195 3.164853 8 C px 225 2.869839 9 C py 99 -2.793180 4 C py 430 -2.463707 16 N s 254 2.431194 10 C py Vector 466 Occ=0.000000D+00 E= 5.605761D+00 MO Center= 8.5D-01, 5.2D-02, 4.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.662597 12 N s 253 -2.887090 10 C px 426 -2.441674 16 N s 248 -2.397339 10 C s 311 -2.390194 12 N px 269 -2.193090 10 C dyy 169 -1.984739 7 C s 196 1.910978 8 C py 441 1.670234 16 N dxy 39 -1.649192 2 N s Vector 467 Occ=0.000000D+00 E= 5.626340D+00 MO Center= 1.7D-01, 4.8D-01, 2.8D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 2.947938 12 N s 169 2.907882 7 C s 194 2.437433 8 C s 39 -2.386569 2 N s 314 -2.133020 12 N s 426 -2.082291 16 N s 43 2.069590 2 N s 430 2.016245 16 N s 209 1.912793 8 C dxy 223 -1.739868 9 C s Vector 468 Occ=0.000000D+00 E= 5.652636D+00 MO Center= -1.4D+00, -5.5D-01, -3.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.756069 2 N dxy 430 -2.359474 16 N s 441 2.227929 16 N dxy 195 -1.940233 8 C px 43 1.858996 2 N s 223 1.756915 9 C s 99 1.693128 4 C py 428 1.501031 16 N py 41 1.484052 2 N py 114 -1.201316 4 C dyy Vector 469 Occ=0.000000D+00 E= 5.684618D+00 MO Center= -8.7D-01, -3.2D-01, -1.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.266308 4 C dxy 97 -2.848836 4 C s 126 2.518330 5 C s 209 2.183896 8 C dxy 281 2.136766 11 C s 56 -1.852758 2 N dyy 443 1.699385 16 N dyy 225 -1.605197 9 C py 267 1.584308 10 C dxy 296 1.504270 11 C dxy Vector 470 Occ=0.000000D+00 E= 5.801651D+00 MO Center= -1.2D+00, -5.1D-01, -2.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.486834 5 C s 112 -3.676618 4 C dxy 194 -3.623238 8 C s 122 -3.306038 5 C s 252 -2.895726 10 C s 296 -2.746690 11 C dxy 196 2.654733 8 C py 225 -2.302558 9 C py 97 -2.104008 4 C s 54 -1.967291 2 N dxy Vector 471 Occ=0.000000D+00 E= 5.932343D+00 MO Center= 8.3D-01, 2.1D+00, 7.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.187175 10 C s 225 4.169022 9 C py 196 -3.797127 8 C py 281 -2.988645 11 C s 223 -2.940607 9 C s 426 2.740342 16 N s 126 -2.285448 5 C s 253 -1.960662 10 C px 194 1.923283 8 C s 314 1.853995 12 N s Vector 472 Occ=0.000000D+00 E= 6.226302D+00 MO Center= 2.1D-01, 2.1D+00, 5.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.143085 8 C s 224 2.527600 9 C px 238 -2.507372 9 C dxy 252 2.213042 10 C s 223 -2.073791 9 C s 195 1.696719 8 C px 395 -1.589899 15 O py 426 1.511529 16 N s 254 -1.447363 10 C py 196 -1.439738 8 C py Vector 473 Occ=0.000000D+00 E= 6.286860D+00 MO Center= 2.9D+00, -9.6D-02, 1.2D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 2.644653 12 N s 306 -1.888097 12 N s 281 1.526560 11 C s 252 -1.413617 10 C s 314 -1.378410 12 N s 329 -1.368252 12 N dzz 223 1.348563 9 C s 327 -1.351187 12 N dyy 97 -1.239051 4 C s 367 -1.154895 14 O pz Vector 474 Occ=0.000000D+00 E= 6.332347D+00 MO Center= -4.8D-01, 2.2D+00, 3.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 3.241944 8 C dxy 252 -2.921952 10 C s 238 2.799959 9 C dxy 281 2.184230 11 C s 430 -1.960847 16 N s 223 1.925924 9 C s 441 -1.892884 16 N dxy 210 1.731254 8 C dxz 424 -1.689846 16 N py 237 -1.621166 9 C dxx Vector 475 Occ=0.000000D+00 E= 6.376067D+00 MO Center= -1.2D+00, -2.5D+00, -5.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.170437 4 C dxy 39 -1.833268 2 N s 43 1.812720 2 N s 53 1.659377 2 N dxx 111 -1.654341 4 C dxx 65 -1.534112 3 O px 54 -1.508778 2 N dxy 113 -1.438273 4 C dxz 37 -1.406189 2 N py 277 1.402256 11 C s Vector 476 Occ=0.000000D+00 E= 6.469659D+00 MO Center= -2.0D+00, 2.0D+00, -2.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.985994 16 N px 481 1.875838 18 O px 440 -1.485854 16 N dxx 488 1.492945 18 O s 498 1.448607 18 O dxx 209 1.157563 8 C dxy 223 1.148148 9 C s 196 -1.038090 8 C py 477 -1.002081 18 O px 427 0.969539 16 N px Vector 477 Occ=0.000000D+00 E= 6.499454D+00 MO Center= 2.4D+00, -5.1D-01, 8.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 1.617309 12 N pz 308 -1.461335 12 N py 325 -1.341401 12 N dxy 343 1.224465 13 O s 372 -1.208498 14 O s 126 -1.175843 5 C s 386 1.142633 14 O dyz 313 1.123864 12 N pz 367 1.061217 14 O pz 326 1.007813 12 N dxz Vector 478 Occ=0.000000D+00 E= 6.502334D+00 MO Center= -5.6D-01, -2.4D+00, -2.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.669921 2 N px 54 -1.268427 2 N dxy 98 -1.259963 4 C px 8 -1.235951 1 O py 14 -1.238440 1 O s 37 -1.133711 2 N py 65 1.108972 3 O px 72 1.079983 3 O s 25 1.039538 1 O dxy 281 1.042954 11 C s Vector 479 Occ=0.000000D+00 E= 6.862109D+00 MO Center= 3.1D+00, -2.4D-01, 1.3D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.165642 4 C s 282 1.157961 11 C px 126 1.133815 5 C s 224 1.078770 9 C px 98 1.055909 4 C px 281 -1.027645 11 C s 194 1.015483 8 C s 195 0.865991 8 C px 378 0.848761 14 O dxz 223 -0.811463 9 C s Vector 480 Occ=0.000000D+00 E= 6.868446D+00 MO Center= -6.9D-01, -3.5D+00, -2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.212526 1 O dxz 22 0.828028 1 O dyz 26 -0.592644 1 O dxz 80 -0.550248 3 O dyz 223 0.546357 9 C s 18 -0.526881 1 O dxx 169 -0.502316 7 C s 23 0.485409 1 O dzz 97 -0.487309 4 C s 28 -0.412603 1 O dyz Vector 481 Occ=0.000000D+00 E= 6.876494D+00 MO Center= -6.2D-01, 2.9D+00, 4.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.304252 17 O dxz 471 -0.647829 17 O dxz 467 -0.625754 17 O dyz 407 0.605611 15 O dxz 194 -0.593424 8 C s 169 -0.529687 7 C s 409 -0.483252 15 O dyz 426 0.485340 16 N s 126 -0.440166 5 C s 430 0.427789 16 N s Vector 482 Occ=0.000000D+00 E= 6.889114D+00 MO Center= 3.2D+00, 4.8D-03, 1.1D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.438089 9 C s 97 1.126239 4 C s 281 -1.085611 11 C s 348 0.983807 13 O dxy 377 0.872081 14 O dxy 195 -0.816587 8 C px 194 -0.793198 8 C s 546 -0.746659 23 H s 98 0.686504 4 C px 225 -0.643906 9 C py Vector 483 Occ=0.000000D+00 E= 6.905827D+00 MO Center= -1.9D+00, -2.3D+00, -7.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.535511 3 O dyz 86 -0.789938 3 O dyz 128 0.717631 5 C py 22 0.616960 1 O dyz 77 -0.576394 3 O dxy 98 -0.560980 4 C px 165 -0.530152 7 C s 131 0.515593 5 C px 194 -0.504157 8 C s 200 0.492210 8 C py Vector 484 Occ=0.000000D+00 E= 6.913181D+00 MO Center= -1.8D+00, 1.4D+00, -2.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.538160 7 C s 281 1.376539 11 C s 496 -1.205749 18 O dyz 130 -0.863754 5 C s 195 -0.864094 8 C px 252 -0.835343 10 C s 223 0.828129 9 C s 224 -0.770574 9 C px 254 0.735754 10 C py 148 0.723767 6 H s Vector 485 Occ=0.000000D+00 E= 6.916539D+00 MO Center= 2.6D+00, 1.2D-01, 1.0D+00, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.449800 11 C s 254 1.607084 10 C py 223 -1.376072 9 C s 312 -0.959005 12 N py 313 0.828468 12 N pz 283 0.805065 11 C py 349 0.767477 13 O dxz 351 -0.766585 13 O dyz 339 0.741870 13 O s 368 -0.731425 14 O s Vector 486 Occ=0.000000D+00 E= 6.942380D+00 MO Center= 3.2D+00, -1.5D-01, 1.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.761258 12 N s 253 -2.218203 10 C px 310 2.014372 12 N s 126 -1.494014 5 C s 281 -1.038746 11 C s 372 -1.025049 14 O s 311 -0.959985 12 N px 252 -0.928383 10 C s 349 -0.889480 13 O dxz 255 -0.876370 10 C pz Vector 487 Occ=0.000000D+00 E= 6.984544D+00 MO Center= -5.0D-01, -3.3D+00, -2.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.785807 2 N s 281 2.737865 11 C s 252 -2.123020 10 C s 126 -1.785608 5 C s 97 -1.629353 4 C s 194 -1.590155 8 C s 169 1.435573 7 C s 253 1.343714 10 C px 223 1.153142 9 C s 254 1.057468 10 C py Vector 488 Occ=0.000000D+00 E= 7.027836D+00 MO Center= -1.5D+00, 2.4D+00, 7.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 1.755235 16 N s 165 1.463134 7 C s 128 -1.379440 5 C py 99 -1.140517 4 C py 223 -1.030831 9 C s 169 1.011930 7 C s 494 -0.948190 18 O dxz 97 -0.908557 4 C s 426 0.899431 16 N s 98 0.881069 4 C px Vector 489 Occ=0.000000D+00 E= 7.039794D+00 MO Center= -1.2D+00, -3.4D-01, -2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 2.440582 7 C s 169 2.278287 7 C s 281 -1.884380 11 C s 430 1.863740 16 N s 129 1.485439 5 C pz 98 1.388126 4 C px 43 1.361177 2 N s 127 1.309749 5 C px 130 -1.254103 5 C s 223 -1.157076 9 C s Vector 490 Occ=0.000000D+00 E= 7.045524D+00 MO Center= -1.5D+00, -7.1D-02, -3.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 3.319369 5 C py 196 2.014527 8 C py 99 1.522076 4 C py 194 -1.526520 8 C s 225 -1.247546 9 C py 43 1.109156 2 N s 254 -1.069922 10 C py 197 0.939914 8 C pz 430 -0.856871 16 N s 496 0.851952 18 O dyz Vector 491 Occ=0.000000D+00 E= 7.056576D+00 MO Center= 1.6D-01, -2.0D+00, -1.9D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.962694 1 O dyz 126 0.956591 5 C s 314 -0.937966 12 N s 252 -0.755094 10 C s 78 -0.731140 3 O dxz 128 -0.730307 5 C py 28 -0.672365 1 O dyz 282 0.673812 11 C px 98 0.645287 4 C px 169 -0.603667 7 C s Vector 492 Occ=0.000000D+00 E= 7.063811D+00 MO Center= 1.1D+00, -9.5D-01, 4.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.672397 11 C s 98 -1.440211 4 C px 195 -1.264054 8 C px 314 1.249705 12 N s 224 -1.194073 9 C px 282 -1.114466 11 C px 97 -1.030073 4 C s 126 -0.945951 5 C s 129 -0.814924 5 C pz 169 -0.809446 7 C s Vector 493 Occ=0.000000D+00 E= 7.069161D+00 MO Center= -5.1D-01, 2.6D+00, 4.6D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.571181 7 C s 467 1.268051 17 O dyz 223 -1.161227 9 C s 165 1.030392 7 C s 98 0.925071 4 C px 195 0.917313 8 C px 130 -0.895883 5 C s 430 0.899277 16 N s 473 -0.823253 17 O dyz 407 0.796659 15 O dxz Vector 494 Occ=0.000000D+00 E= 7.086019D+00 MO Center= 2.3D+00, 3.3D-02, 1.1D+00, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -1.947984 11 C s 223 1.851883 9 C s 254 -1.842153 10 C py 225 -1.160872 9 C py 196 1.109830 8 C py 126 0.978550 5 C s 283 -0.884651 11 C py 128 0.832901 5 C py 194 -0.692735 8 C s 312 0.694144 12 N py Vector 495 Occ=0.000000D+00 E= 7.088122D+00 MO Center= 6.4D-01, 1.9D+00, 6.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 0.924071 10 C py 409 0.915058 15 O dyz 224 -0.876927 9 C px 195 -0.798172 8 C px 415 -0.657911 15 O dyz 494 0.616259 18 O dxz 406 -0.595818 15 O dxy 197 -0.591332 8 C pz 165 -0.570593 7 C s 169 -0.522608 7 C s Vector 496 Occ=0.000000D+00 E= 7.093542D+00 MO Center= -1.1D+00, -1.2D+00, -2.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.045532 9 C s 78 -0.839044 3 O dxz 281 -0.792228 11 C s 22 -0.721634 1 O dyz 494 0.684581 18 O dxz 426 -0.614144 16 N s 20 0.588464 1 O dxz 98 0.577726 4 C px 84 0.562875 3 O dxz 195 -0.535284 8 C px Vector 497 Occ=0.000000D+00 E= 7.102031D+00 MO Center= -1.3D+00, 4.2D-01, -1.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.985539 5 C s 494 -0.979135 18 O dxz 169 0.972637 7 C s 281 -0.762890 11 C s 133 0.727535 5 C pz 500 0.701413 18 O dxz 409 0.693140 15 O dyz 78 -0.651195 3 O dxz 165 0.642123 7 C s 430 0.642601 16 N s Vector 498 Occ=0.000000D+00 E= 7.166829D+00 MO Center= 2.5D+00, -2.3D-01, 1.0D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.875132 11 C s 223 -2.245827 9 C s 254 2.218649 10 C py 378 -0.882708 14 O dxz 283 0.848275 11 C py 126 -0.840066 5 C s 313 -0.790096 12 N pz 351 0.782244 13 O dyz 430 0.740845 16 N s 98 -0.734447 4 C px Vector 499 Occ=0.000000D+00 E= 7.177515D+00 MO Center= -3.8D-01, 2.2D+00, 4.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.897554 9 C s 194 -2.615382 8 C s 126 -1.850400 5 C s 195 -1.376419 8 C px 224 -1.241966 9 C px 99 1.201352 4 C py 254 -1.176359 10 C py 426 -1.179725 16 N s 225 -1.113842 9 C py 455 1.044913 17 O s Vector 500 Occ=0.000000D+00 E= 7.193332D+00 MO Center= -1.1D+00, -2.2D+00, -3.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.463589 11 C s 254 1.458799 10 C py 224 -1.322105 9 C px 283 1.281668 11 C py 196 -1.226752 8 C py 252 -1.216081 10 C s 165 -1.126223 7 C s 77 1.110049 3 O dxy 128 -1.080241 5 C py 169 -0.915354 7 C s Vector 501 Occ=0.000000D+00 E= 7.205621D+00 MO Center= -1.4D+00, 2.5D+00, 1.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.540088 5 C py 493 -1.052866 18 O dxy 465 0.875704 17 O dxz 430 -0.832416 16 N s 196 0.797734 8 C py 484 -0.737237 18 O s 126 0.726213 5 C s 499 0.700045 18 O dxy 195 0.666365 8 C px 99 0.650785 4 C py Vector 502 Occ=0.000000D+00 E= 7.264570D+00 MO Center= 3.1D+00, 2.1D-03, 1.2D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 1.615712 12 N px 310 -1.577671 12 N s 223 1.558645 9 C s 253 1.121084 10 C px 378 -1.104184 14 O dxz 384 1.016780 14 O dxz 248 0.837487 10 C s 266 0.817039 10 C dxx 377 0.762629 14 O dxy 328 0.710241 12 N dyz Vector 503 Occ=0.000000D+00 E= 7.327415D+00 MO Center= -1.2D+00, 8.8D-01, -2.6D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.225447 16 N s 430 2.851435 16 N s 39 2.498043 2 N s 99 1.971437 4 C py 397 1.831680 15 O s 310 -1.768654 12 N s 194 -1.743510 8 C s 428 -1.696759 16 N py 196 -1.575033 8 C py 43 1.542660 2 N s Vector 504 Occ=0.000000D+00 E= 7.351663D+00 MO Center= -1.3D+00, -1.7D+00, -3.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.611234 2 N s 426 -2.974655 16 N s 99 2.666495 4 C py 281 -2.583400 11 C s 43 2.516341 2 N s 41 2.237414 2 N py 195 -2.230885 8 C px 223 2.127040 9 C s 128 -1.972005 5 C py 194 1.800120 8 C s Vector 505 Occ=0.000000D+00 E= 7.470160D+00 MO Center= 4.6D-01, 2.1D+00, 6.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 7.914095 15 O s 426 -5.124594 16 N s 252 -5.026695 10 C s 225 -4.707718 9 C py 196 3.719379 8 C py 126 3.449712 5 C s 223 2.668206 9 C s 398 -2.631252 15 O px 219 -2.486438 9 C s 240 -2.302875 9 C dyy Vector 506 Occ=0.000000D+00 E= 7.503063D+00 MO Center= 2.9D+00, 2.7D-01, 9.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 4.485151 13 O s 368 -3.630018 14 O s 313 2.671275 12 N pz 223 2.257256 9 C s 397 2.226470 15 O s 312 -2.126486 12 N py 340 -1.638622 13 O px 225 -1.619478 9 C py 169 1.605870 7 C s 252 -1.340995 10 C s Vector 507 Occ=0.000000D+00 E= 7.521299D+00 MO Center= 9.5D-01, 1.2D+00, 6.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -3.015902 12 N s 252 2.853888 10 C s 430 2.747838 16 N s 455 2.292755 17 O s 368 -2.108090 14 O s 397 -2.053235 15 O s 339 -1.994216 13 O s 257 1.696821 10 C px 428 -1.702246 16 N py 126 -1.685929 5 C s Vector 508 Occ=0.000000D+00 E= 7.526248D+00 MO Center= 9.0D-01, 4.2D-01, 7.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.494377 9 C s 397 3.483695 15 O s 253 3.083864 10 C px 281 3.061805 11 C s 368 -2.875042 14 O s 225 -2.712788 9 C py 314 -2.578657 12 N s 194 -2.490179 8 C s 126 2.121575 5 C s 257 2.061667 10 C px Vector 509 Occ=0.000000D+00 E= 7.537015D+00 MO Center= -7.9D-01, -2.6D+00, -3.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.383427 2 N s 68 2.999878 3 O s 10 2.805758 1 O s 41 1.851842 2 N py 314 -1.796673 12 N s 35 -1.555440 2 N s 69 1.536909 3 O px 339 -1.442005 13 O s 99 1.362734 4 C py 126 -1.249707 5 C s Vector 510 Occ=0.000000D+00 E= 7.559743D+00 MO Center= -1.0D+00, 1.8D+00, 2.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 4.392081 17 O s 195 3.957467 8 C px 484 -3.513972 18 O s 223 -3.364082 9 C s 427 -3.139735 16 N px 428 -2.906856 16 N py 126 2.275310 5 C s 196 2.282366 8 C py 10 -2.178624 1 O s 197 2.155914 8 C pz Vector 511 Occ=0.000000D+00 E= 7.577075D+00 MO Center= -1.4D+00, -2.0D+00, -4.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.570683 5 C s 10 4.744384 1 O s 98 4.767755 4 C px 68 -4.721751 3 O s 40 -4.281666 2 N px 281 -4.053383 11 C s 41 2.766917 2 N py 484 -2.386181 18 O s 427 -2.109777 16 N px 100 2.041075 4 C pz Vector 512 Occ=0.000000D+00 E= 7.623072D+00 MO Center= -2.8D-01, 2.3D+00, 4.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.165094 9 C s 484 4.052444 18 O s 194 -3.737910 8 C s 427 2.946336 16 N px 224 -2.521416 9 C px 430 2.472871 16 N s 126 -2.311493 5 C s 195 -2.306190 8 C px 455 -2.076335 17 O s 253 2.004415 10 C px Vector 513 Occ=0.000000D+00 E= 7.654130D+00 MO Center= 8.3D-01, 2.3D+00, 8.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.628262 9 C px 195 3.426171 8 C px 223 -2.556310 9 C s 401 -2.400792 15 O s 194 2.315131 8 C s 399 2.269678 15 O py 412 -2.147235 15 O dxy 281 -2.105862 11 C s 226 1.780124 9 C pz 430 1.758626 16 N s Vector 514 Occ=0.000000D+00 E= 8.757956D+00 MO Center= 7.6D-01, -3.7D-01, 2.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.168046 11 C s 314 -3.778722 12 N s 248 3.656121 10 C s 252 3.369280 10 C s 219 3.076408 9 C s 97 3.025333 4 C s 223 2.701539 9 C s 281 2.660147 11 C s 169 2.563747 7 C s 93 2.021854 4 C s Vector 515 Occ=0.000000D+00 E= 8.808945D+00 MO Center= 1.7D-01, 1.6D-01, 1.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 3.979364 9 C s 223 3.563904 9 C s 194 3.451100 8 C s 97 -3.260771 4 C s 190 3.062590 8 C s 277 -3.062624 11 C s 93 -2.745827 4 C s 43 2.188851 2 N s 430 -2.113982 16 N s 236 -2.014131 9 C dzz Vector 516 Occ=0.000000D+00 E= 8.944324D+00 MO Center= -3.4D-01, -1.6D-02, -7.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.685786 7 C s 252 4.692830 10 C s 194 -3.786491 8 C s 161 3.261563 7 C s 97 -3.143601 4 C s 248 3.042941 10 C s 169 2.930034 7 C s 190 -2.889953 8 C s 430 2.902548 16 N s 43 2.564365 2 N s Vector 517 Occ=0.000000D+00 E= 8.972959D+00 MO Center= -7.2D-01, -8.3D-02, -1.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 -7.405343 7 C s 126 6.894725 5 C s 169 -5.294820 7 C s 252 3.645329 10 C s 161 -3.349571 7 C s 194 -2.855676 8 C s 97 -2.781643 4 C s 122 2.479144 5 C s 248 2.294097 10 C s 130 2.263496 5 C s Vector 518 Occ=0.000000D+00 E= 9.028680D+00 MO Center= -1.0D+00, 1.7D-01, -9.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.513397 5 C s 169 4.354907 7 C s 122 3.693021 5 C s 161 3.324794 7 C s 194 2.794165 8 C s 190 2.759394 8 C s 140 -2.589357 5 C dxx 165 2.578557 7 C s 143 -2.536698 5 C dyy 145 -2.475430 5 C dzz Vector 519 Occ=0.000000D+00 E= 9.038926D+00 MO Center= -2.0D-01, -8.0D-02, -1.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.737986 8 C s 223 -6.472398 9 C s 126 -4.855706 5 C s 97 -4.157868 4 C s 281 3.180670 11 C s 93 -3.017947 4 C s 219 -2.338159 9 C s 277 2.111530 11 C s 190 2.079796 8 C s 252 2.068690 10 C s Vector 520 Occ=0.000000D+00 E= 9.143457D+00 MO Center= 4.3D-01, -5.3D-01, 1.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.177721 11 C s 97 -7.263422 4 C s 252 -7.213921 10 C s 223 5.869382 9 C s 194 -4.693496 8 C s 126 4.471033 5 C s 277 2.986233 11 C s 248 -2.377726 10 C s 93 -2.287250 4 C s 300 -1.911935 11 C dzz Vector 521 Occ=0.000000D+00 E= 1.282804D+01 MO Center= 2.7D+00, -1.3D-01, 1.0D+00, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.111956 12 N s 306 6.769993 12 N s 318 -3.217101 12 N dxx 321 -3.207732 12 N dyy 323 -3.217699 12 N dzz 327 -2.676177 12 N dyy 324 -2.629643 12 N dxx 329 -2.609394 12 N dzz 302 -1.844943 12 N s 257 -1.639845 10 C px Vector 522 Occ=0.000000D+00 E= 1.285538D+01 MO Center= -1.1D+00, -1.5D+00, -3.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.686901 2 N s 35 5.821083 2 N s 426 -3.711815 16 N s 422 -3.330787 16 N s 47 -2.790143 2 N dxx 50 -2.799064 2 N dyy 52 -2.803910 2 N dzz 53 -2.350575 2 N dxx 58 -2.354816 2 N dzz 56 -2.300553 2 N dyy Vector 523 Occ=0.000000D+00 E= 1.288818D+01 MO Center= -1.4D+00, 1.0D+00, -1.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.427049 16 N s 422 5.697441 16 N s 39 4.195101 2 N s 35 3.200314 2 N s 434 -2.807862 16 N dxx 437 -2.814666 16 N dyy 439 -2.819418 16 N dzz 445 -2.468576 16 N dzz 440 -2.452491 16 N dxx 443 -2.423488 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.785944D+01 MO Center= 3.2D+00, -1.0D-01, 1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.108727 12 N s 364 5.402942 14 O s 335 5.289347 13 O s 339 4.860890 13 O s 368 4.879575 14 O s 372 -3.888048 14 O s 343 -3.667764 13 O s 376 -2.353106 14 O dxx 379 -2.354676 14 O dyy 381 -2.358279 14 O dzz Vector 525 Occ=0.000000D+00 E= 1.793284D+01 MO Center= -6.5D-01, 1.6D+00, 2.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.822638 16 N s 397 -4.637884 15 O s 451 4.375096 17 O s 455 4.343055 17 O s 459 -4.321260 17 O s 393 -4.150041 15 O s 223 -3.473827 9 C s 480 3.037309 18 O s 484 2.899780 18 O s 43 -2.840003 2 N s Vector 526 Occ=0.000000D+00 E= 1.796226D+01 MO Center= -1.3D+00, -1.9D+00, -3.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.644865 2 N s 6 4.947858 1 O s 10 4.952061 1 O s 430 4.586123 16 N s 14 -4.525663 1 O s 64 4.434885 3 O s 68 4.312194 3 O s 72 -4.209921 3 O s 455 2.910661 17 O s 451 2.834056 17 O s Vector 527 Occ=0.000000D+00 E= 1.801253D+01 MO Center= -1.6D-01, 2.0D+00, 4.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.528749 15 O s 430 6.226425 16 N s 393 5.621785 15 O s 488 -4.432126 18 O s 484 4.308611 18 O s 223 4.090557 9 C s 480 4.098638 18 O s 194 -2.865429 8 C s 252 -2.604128 10 C s 405 -2.558200 15 O dxx Vector 528 Occ=0.000000D+00 E= 1.808836D+01 MO Center= 3.1D+00, -2.4D-02, 1.2D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 6.640807 13 O s 372 -6.549783 14 O s 339 -5.833874 13 O s 368 5.670228 14 O s 335 -5.239756 13 O s 364 5.111383 14 O s 317 3.466363 12 N pz 316 -3.114546 12 N py 347 2.358306 13 O dxx 350 2.353673 13 O dyy Vector 529 Occ=0.000000D+00 E= 1.815391D+01 MO Center= -1.3D+00, -2.7D+00, -5.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.733228 1 O s 72 -7.660168 3 O s 68 5.999283 3 O s 10 -5.920277 1 O s 44 -5.327340 2 N px 64 4.992453 3 O s 6 -4.953475 1 O s 45 3.003495 2 N py 132 2.319791 5 C py 46 -2.282184 2 N pz Vector 530 Occ=0.000000D+00 E= 1.817733D+01 MO Center= -1.6D+00, 2.2D+00, 1.8D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 7.770027 17 O s 488 -7.355916 18 O s 484 5.926289 18 O s 455 -5.803586 17 O s 480 4.798859 18 O s 431 -4.638250 16 N px 451 -4.601271 17 O s 432 -3.712353 16 N py 72 -2.841704 3 O s 397 -2.329011 15 O s Vector 531 Occ=0.000000D+00 E= 3.551227D+01 MO Center= -1.1D+00, -2.8D-02, -1.9D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.881029 7 C s 169 6.383401 7 C s 161 5.183659 7 C s 126 5.000545 5 C s 157 -4.078154 7 C s 133 2.868940 5 C pz 184 -2.735103 7 C dzz 252 2.695588 10 C s 130 -2.563955 5 C s 182 -2.576191 7 C dyy Vector 532 Occ=0.000000D+00 E= 3.562787D+01 MO Center= 3.7D-01, -2.6D-01, -1.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.440239 8 C s 314 -4.230534 12 N s 97 4.069596 4 C s 252 4.081358 10 C s 277 4.087024 11 C s 165 -3.517262 7 C s 219 3.022563 9 C s 273 -2.534389 11 C s 257 2.393664 10 C px 248 2.322156 10 C s Vector 533 Occ=0.000000D+00 E= 3.617519D+01 MO Center= 5.6D-01, -1.2D-01, 2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.635753 9 C s 277 -4.227957 11 C s 219 4.100898 9 C s 281 -3.701453 11 C s 215 -3.057291 9 C s 273 2.993726 11 C s 237 -2.342022 9 C dxx 295 2.148033 11 C dxx 126 2.114158 5 C s 97 -1.962149 4 C s Vector 534 Occ=0.000000D+00 E= 3.627987D+01 MO Center= -4.7D-01, 4.4D-01, -2.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.806064 8 C s 252 -4.469447 10 C s 126 -4.349939 5 C s 190 3.913626 8 C s 165 3.845523 7 C s 281 3.849484 11 C s 186 -3.469832 8 C s 97 -3.079769 4 C s 430 -2.853925 16 N s 211 -2.785797 8 C dyy Vector 535 Occ=0.000000D+00 E= 3.633181D+01 MO Center= -3.2D-01, -6.2D-01, -2.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.218757 4 C s 223 4.659330 9 C s 252 -4.150617 10 C s 126 -3.943739 5 C s 93 3.745700 4 C s 165 3.738438 7 C s 89 -3.366993 4 C s 43 -3.294094 2 N s 114 -2.806212 4 C dyy 194 -2.601728 8 C s Vector 536 Occ=0.000000D+00 E= 3.674133D+01 MO Center= 6.6D-02, -1.1D-01, -1.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -6.030348 10 C s 126 5.606615 5 C s 248 -4.607820 10 C s 122 4.503153 5 C s 223 3.429007 9 C s 165 -3.407170 7 C s 244 3.223521 10 C s 118 -3.195249 5 C s 281 3.126837 11 C s 266 2.442150 10 C dxx Vector 537 Occ=0.000000D+00 E= 3.688130D+01 MO Center= -3.6D-02, -5.3D-02, -3.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.862822 4 C s 194 4.634222 8 C s 223 -4.637964 9 C s 281 -4.507422 11 C s 190 3.183952 8 C s 93 2.974389 4 C s 219 -2.927204 9 C s 277 -2.815772 11 C s 126 2.781237 5 C s 43 -2.613340 2 N s Vector 538 Occ=0.000000D+00 E= 5.108938D+01 MO Center= -8.9D-01, -1.2D+00, -2.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.035164 2 N s 35 4.377829 2 N s 426 -4.256875 16 N s 31 -3.664369 2 N s 422 -2.746258 16 N s 58 -2.307052 2 N dzz 418 2.288109 16 N s 53 -2.259284 2 N dxx 56 -2.251206 2 N dyy 310 -2.175429 12 N s Vector 539 Occ=0.000000D+00 E= 5.115296D+01 MO Center= 1.8D+00, 3.9D-01, 8.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.193896 12 N s 306 4.891340 12 N s 426 -4.123401 16 N s 302 -3.996352 12 N s 324 -2.461995 12 N dxx 327 -2.440953 12 N dyy 422 -2.414113 16 N s 301 2.349333 12 N s 318 -2.340469 12 N dxx 321 -2.343617 12 N dyy Vector 540 Occ=0.000000D+00 E= 5.140831D+01 MO Center= -7.9D-01, 2.4D-01, -4.3D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.266429 16 N s 39 5.828827 2 N s 422 3.770852 16 N s 418 -3.289344 16 N s 310 3.069681 12 N s 35 3.023416 2 N s 31 -2.629661 2 N s 445 -2.199782 16 N dzz 440 -2.180638 16 N dxx 443 -2.146944 16 N dyy Vector 541 Occ=0.000000D+00 E= 6.740725D+01 MO Center= 3.2D+00, -8.9D-02, 1.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.888546 12 N s 339 4.902093 13 O s 368 4.827353 14 O s 372 -4.163032 14 O s 343 -4.001027 13 O s 364 3.688056 14 O s 335 3.623572 13 O s 360 -3.074360 14 O s 331 -3.036149 13 O s 257 -2.058354 10 C px Vector 542 Occ=0.000000D+00 E= 6.778411D+01 MO Center= -1.2D+00, -5.3D-01, -1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.933996 2 N s 430 -5.366161 16 N s 68 4.023563 3 O s 10 3.776940 1 O s 14 -3.786396 1 O s 459 3.772468 17 O s 72 -3.612837 3 O s 455 -3.336474 17 O s 397 2.985716 15 O s 103 2.876926 4 C py Vector 543 Occ=0.000000D+00 E= 6.786859D+01 MO Center= -1.3D+00, 1.4D-01, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.897747 16 N s 43 7.728687 2 N s 455 4.616985 17 O s 459 -4.591705 17 O s 14 -4.187195 1 O s 10 4.149653 1 O s 488 -3.175645 18 O s 72 -3.144723 3 O s 484 3.077918 18 O s 451 3.023278 17 O s Vector 544 Occ=0.000000D+00 E= 6.814745D+01 MO Center= 8.0D-01, 1.4D+00, 7.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.147588 15 O s 430 5.035327 16 N s 488 -4.897054 18 O s 223 4.507767 9 C s 484 4.047839 18 O s 372 3.878664 14 O s 368 -3.849652 14 O s 343 -3.717831 13 O s 393 3.451996 15 O s 389 -3.051235 15 O s Vector 545 Occ=0.000000D+00 E= 6.831227D+01 MO Center= 2.0D+00, 6.7D-01, 8.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 6.281553 13 O s 372 -6.184025 14 O s 339 -5.209737 13 O s 368 4.693865 14 O s 488 -4.098941 18 O s 317 3.358719 12 N pz 484 3.306004 18 O s 335 -3.181849 13 O s 397 3.004866 15 O s 364 2.867585 14 O s Vector 546 Occ=0.000000D+00 E= 6.852132D+01 MO Center= -1.3D+00, -2.9D+00, -5.4D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -9.055943 3 O s 14 8.947936 1 O s 68 6.516437 3 O s 44 -6.349239 2 N px 10 -6.179416 1 O s 64 3.596239 3 O s 45 3.571845 2 N py 6 -3.417692 1 O s 60 -3.150462 3 O s 2 2.993506 1 O s Vector 547 Occ=0.000000D+00 E= 6.871586D+01 MO Center= -9.2D-01, 2.3D+00, 2.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.766690 17 O s 488 -7.376892 18 O s 455 -6.086657 17 O s 484 5.401129 18 O s 431 -4.943462 16 N px 397 -4.317284 15 O s 432 -4.242580 16 N py 451 -3.116724 17 O s 447 2.799146 17 O s 480 2.791351 18 O s center of mass -------------- x = 0.05500920 y = -0.00257179 z = 0.06316237 moments of inertia (a.u.) ------------------ 4074.541754856955 -16.121154248543 -1098.091672274971 -16.121154248543 3725.002607801016 -346.568185210799 -1098.091672274971 -346.568185210799 6238.635046244595 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 0.371717 -1.104948 -1.104948 2.581614 1 0 1 0 0.358460 0.066782 0.066782 0.224896 1 0 0 1 -0.481390 -0.735888 -0.735888 0.990386 2 2 0 0 -103.497177 -800.642640 -800.642640 1497.788103 2 1 1 0 -0.083740 -3.284350 -3.284350 6.484960 2 1 0 1 -9.044262 -290.238158 -290.238158 571.432054 2 0 2 0 -107.025733 -890.836369 -890.836369 1674.647006 2 0 1 1 -1.920443 -89.049496 -89.049496 176.178549 2 0 0 2 -78.114711 -253.988339 -253.988339 429.861967 Line search: step= 1.00 grad=-8.3D-03 hess= 7.2D-03 energy= -961.303200 mode=downhill new step= 0.58 predicted energy= -961.304472 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 3 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.44533566 -3.68527672 -0.20319439 2 N 7.0000 -1.07237349 -2.64883926 -0.50310141 3 O 8.0000 -2.23820404 -2.68518491 -0.94976541 4 C 6.0000 -0.47421522 -1.38663418 -0.33806347 5 C 6.0000 -1.26662834 -0.16284112 -0.72022743 6 H 1.0000 -2.31428074 -0.27032690 -0.46816312 7 C 6.0000 -1.30333866 -0.00498223 -2.28929955 8 C 6.0000 -0.66887863 1.07645813 -0.09160874 9 C 6.0000 0.63305100 1.11364469 0.43241537 10 C 6.0000 1.35927175 -0.09375697 0.51236407 11 C 6.0000 0.77555998 -1.32022345 0.18743646 12 N 7.0000 2.70820941 -0.08797438 1.04085610 13 O 8.0000 3.55334696 0.60805724 0.47789236 14 O 8.0000 2.94333314 -0.80831184 2.01738643 15 O 8.0000 1.19016652 2.21494015 0.92214398 16 N 7.0000 -1.47507130 2.18066097 -0.01751464 17 O 8.0000 -1.00473821 3.29935080 0.41690696 18 O 8.0000 -2.66150777 2.11205999 -0.39130380 19 H 1.0000 -1.77865161 -0.87812367 -2.72715538 20 H 1.0000 -0.29062560 0.09410005 -2.67646525 21 H 1.0000 -1.87992743 0.87973479 -2.54654395 22 H 1.0000 1.31277683 -2.23268416 0.38023889 23 H 1.0000 0.49328213 2.93597593 0.80866242 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1268.1375699449 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 3.1999577965 0.7760620559 1.6835252435 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 19.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 17.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.28789E-07 Largest S eigenvalue : 5.48480E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.29D-07 9.90D-07 1.44D-06 1.73D-06 4.37D-06 5.48D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 5498.5 Time prior to 1st pass: 5498.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.3028843832 -2.23D+03 3.99D-04 1.19D-02 5589.2 d= 0,ls=0.0,diis 2 -961.3042983988 -1.41D-03 1.16D-04 1.24D-03 5680.0 d= 0,ls=0.0,diis 3 -961.3039346192 3.64D-04 8.67D-05 4.95D-03 5770.5 d= 0,ls=0.0,diis 4 -961.3044037484 -4.69D-04 1.84D-05 1.60D-04 5861.3 d= 0,ls=0.0,diis 5 -961.3044171090 -1.34D-05 5.87D-06 1.96D-05 5951.7 d= 0,ls=0.0,diis 6 -961.3044186398 -1.53D-06 2.57D-06 2.17D-06 6042.1 d= 0,ls=0.0,diis 7 -961.3044188094 -1.70D-07 9.85D-07 5.91D-07 6132.4 Total DFT energy = -961.304418809414 One electron energy = -3850.340649920348 Coulomb energy = 1742.131988449493 Exchange-Corr. energy = -121.233327283475 Nuclear repulsion energy = 1268.137569944916 Numeric. integr. density = 126.000007785171 Total iterative time = 633.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.906532D+01 MO Center= 1.2D+00, 2.2D+00, 9.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552728 15 O s 389 0.463105 15 O s 397 0.049025 15 O s 223 0.033557 9 C s 194 -0.025186 8 C s Vector 2 Occ=2.000000D+00 E=-1.905846D+01 MO Center= 3.6D+00, 6.1D-01, 4.8D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552656 13 O s 331 0.463282 13 O s 343 -0.048406 13 O s 339 0.043133 13 O s 314 0.029466 12 N s Vector 3 Occ=2.000000D+00 E=-1.905765D+01 MO Center= 2.9D+00, -8.1D-01, 2.0D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552656 14 O s 360 0.463290 14 O s 372 -0.047737 14 O s 368 0.042502 14 O s 314 0.027952 12 N s Vector 4 Occ=2.000000D+00 E=-1.903300D+01 MO Center= -1.0D+00, 3.3D+00, 4.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552713 17 O s 447 0.463209 17 O s 459 -0.061220 17 O s 455 0.047774 17 O s 430 0.046148 16 N s Vector 5 Occ=2.000000D+00 E=-1.903139D+01 MO Center= -2.7D+00, 2.1D+00, -3.9D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552699 18 O s 476 0.463212 18 O s 488 -0.059442 18 O s 484 0.046687 18 O s 430 0.044208 16 N s 431 -0.029053 16 N px Vector 6 Occ=2.000000D+00 E=-1.903117D+01 MO Center= -2.2D+00, -2.7D+00, -9.5D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552700 3 O s 60 0.463222 3 O s 72 -0.060335 3 O s 68 0.046057 3 O s 43 0.042969 2 N s 44 -0.031452 2 N px Vector 7 Occ=2.000000D+00 E=-1.902737D+01 MO Center= -4.5D-01, -3.7D+00, -2.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552703 1 O s 2 0.463242 1 O s 14 -0.059558 1 O s 10 0.045569 1 O s 43 0.045462 2 N s Vector 8 Occ=2.000000D+00 E=-1.444911D+01 MO Center= 2.7D+00, -8.8D-02, 1.0D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559277 12 N s 302 0.457644 12 N s 310 0.048923 12 N s 306 0.025058 12 N s Vector 9 Occ=2.000000D+00 E=-1.442449D+01 MO Center= -1.1D+00, -2.6D+00, -5.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559277 2 N s 31 0.457650 2 N s 39 0.054693 2 N s Vector 10 Occ=2.000000D+00 E=-1.442355D+01 MO Center= -1.5D+00, 2.2D+00, -1.8D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559281 16 N s 418 0.457617 16 N s 426 0.055110 16 N s Vector 11 Occ=2.000000D+00 E=-1.017944D+01 MO Center= 6.3D-01, 1.1D+00, 4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565303 9 C s 215 0.452674 9 C s 223 0.041539 9 C s 219 0.037732 9 C s Vector 12 Occ=2.000000D+00 E=-1.012318D+01 MO Center= 1.4D+00, -9.4D-02, 5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.565155 10 C s 244 0.452340 10 C s 252 0.059520 10 C s 248 0.034787 10 C s 314 -0.027944 12 N s 266 -0.025578 10 C dxx Vector 13 Occ=2.000000D+00 E=-1.011969D+01 MO Center= -6.7D-01, 1.1D+00, -9.2D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565241 8 C s 186 0.452417 8 C s 194 0.057288 8 C s 190 0.032199 8 C s Vector 14 Occ=2.000000D+00 E=-1.011481D+01 MO Center= -4.7D-01, -1.4D+00, -3.4D-01, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.564501 4 C s 89 0.451847 4 C s 97 0.066096 4 C s 93 0.030782 4 C s 43 -0.029430 2 N s 272 0.028457 11 C s Vector 15 Occ=2.000000D+00 E=-1.010737D+01 MO Center= 7.7D-01, -1.3D+00, 1.9D-01, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564369 11 C s 273 0.451936 11 C s 277 0.040736 11 C s 281 0.033858 11 C s 88 -0.028588 4 C s Vector 16 Occ=2.000000D+00 E=-1.010137D+01 MO Center= -1.3D+00, -1.6D-01, -7.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565320 5 C s 118 0.452553 5 C s 122 0.037430 5 C s 126 0.034983 5 C s 165 -0.026726 7 C s Vector 17 Occ=2.000000D+00 E=-1.006266D+01 MO Center= -1.3D+00, -5.0D-03, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565198 7 C s 157 0.452962 7 C s 165 0.064689 7 C s 161 0.030881 7 C s 169 0.026731 7 C s Vector 18 Occ=2.000000D+00 E=-1.122617D+00 MO Center= 3.0D+00, -8.6D-02, 1.1D+00, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.390703 12 N s 335 0.269628 13 O s 364 0.263215 14 O s 310 0.172859 12 N s 339 0.155886 13 O s 368 0.153684 14 O s 302 -0.139867 12 N s 314 0.137999 12 N s 257 -0.098477 10 C px 301 -0.092634 12 N s Vector 19 Occ=2.000000D+00 E=-1.091765D+00 MO Center= -1.2D+00, -2.9D+00, -5.4D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.394343 2 N s 64 0.264352 3 O s 6 0.258731 1 O s 39 0.158068 2 N s 10 0.157129 1 O s 68 0.156269 3 O s 31 -0.140040 2 N s 43 0.105708 2 N s 30 -0.092649 2 N s 60 -0.090821 3 O s Vector 20 Occ=2.000000D+00 E=-1.087811D+00 MO Center= -1.6D+00, 2.4D+00, -2.2D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.389951 16 N s 480 0.274553 18 O s 451 0.241489 17 O s 484 0.169595 18 O s 426 0.166376 16 N s 455 0.143945 17 O s 418 -0.138603 16 N s 430 0.120219 16 N s 476 -0.094741 18 O s 417 -0.091597 16 N s Vector 21 Occ=2.000000D+00 E=-9.840747D-01 MO Center= 8.6D-01, 2.0D+00, 7.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.482613 15 O s 397 0.347867 15 O s 223 0.166087 9 C s 389 -0.164797 15 O s 219 0.153723 9 C s 252 -0.108680 10 C s 388 -0.106726 15 O s 225 -0.097473 9 C py 480 -0.088264 18 O s 215 -0.073849 9 C s Vector 22 Occ=2.000000D+00 E=-9.484612D-01 MO Center= 3.0D+00, -9.2D-02, 1.2D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 335 0.359406 13 O s 364 -0.360696 14 O s 368 -0.246114 14 O s 339 0.243562 13 O s 309 -0.146120 12 N pz 308 0.135532 12 N py 331 -0.121742 13 O s 360 0.122304 14 O s 305 -0.102864 12 N pz 304 0.095596 12 N py Vector 23 Occ=2.000000D+00 E=-9.159893D-01 MO Center= -1.2D+00, -3.0D+00, -5.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.358060 1 O s 64 -0.355217 3 O s 10 0.272011 1 O s 68 -0.270018 3 O s 36 0.167966 2 N px 2 -0.122784 1 O s 60 0.121648 3 O s 32 0.116807 2 N px 37 -0.094400 2 N py 1 -0.079498 1 O s Vector 24 Occ=2.000000D+00 E=-9.088384D-01 MO Center= -1.5D+00, 2.6D+00, 7.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.378235 17 O s 480 -0.328464 18 O s 455 0.292903 17 O s 484 -0.255961 18 O s 423 0.146883 16 N px 447 -0.129464 17 O s 476 0.112606 18 O s 424 0.104994 16 N py 419 0.101620 16 N px 393 -0.096764 15 O s Vector 25 Occ=2.000000D+00 E=-7.911678D-01 MO Center= 8.8D-02, -2.0D-01, 1.6D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.215629 10 C s 93 0.212421 4 C s 277 0.205552 11 C s 190 0.186781 8 C s 122 0.162248 5 C s 219 0.142653 9 C s 393 -0.107144 15 O s 397 -0.080080 15 O s 244 -0.079262 10 C s 89 -0.078591 4 C s Vector 26 Occ=2.000000D+00 E=-7.352630D-01 MO Center= -1.4D-01, 7.7D-01, 1.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.271022 8 C s 248 -0.198089 10 C s 430 -0.176419 16 N s 277 -0.153153 11 C s 451 -0.137505 17 O s 480 -0.137973 18 O s 422 0.136745 16 N s 424 -0.126034 16 N py 314 0.118983 12 N s 484 -0.118335 18 O s Vector 27 Occ=2.000000D+00 E=-7.224541D-01 MO Center= 9.3D-02, -8.2D-01, -1.4D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.267057 4 C s 248 -0.195185 10 C s 43 -0.156258 2 N s 219 -0.144765 9 C s 314 0.137762 12 N s 37 0.130725 2 N py 64 -0.124110 3 O s 35 0.121553 2 N s 6 -0.118236 1 O s 68 -0.108606 3 O s Vector 28 Occ=2.000000D+00 E=-6.479709D-01 MO Center= -1.1D+00, -7.4D-02, -1.1D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.291351 7 C s 122 0.247586 5 C s 422 -0.133492 16 N s 126 0.122286 5 C s 430 0.121756 16 N s 43 0.114733 2 N s 451 0.110344 17 O s 157 -0.105875 7 C s 169 0.105839 7 C s 35 -0.105099 2 N s Vector 29 Occ=2.000000D+00 E=-6.219792D-01 MO Center= 8.3D-01, -1.3D-01, 3.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.227685 12 N s 219 -0.172730 9 C s 335 -0.149911 13 O s 364 -0.149689 14 O s 310 0.148880 12 N s 277 -0.147322 11 C s 307 -0.142926 12 N px 249 0.138864 10 C px 339 -0.138231 13 O s 368 -0.135011 14 O s Vector 30 Occ=2.000000D+00 E=-6.021299D-01 MO Center= 2.9D-01, -2.3D-01, 1.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 -0.282803 11 C s 219 0.278474 9 C s 35 0.159901 2 N s 250 0.131869 10 C py 64 -0.119917 3 O s 393 -0.115778 15 O s 68 -0.107758 3 O s 223 0.107988 9 C s 273 0.101158 11 C s 395 -0.098245 15 O py Vector 31 Occ=2.000000D+00 E=-5.469865D-01 MO Center= -7.4D-01, 1.6D-01, -1.1D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.311578 7 C s 122 -0.207023 5 C s 422 0.113805 16 N s 157 -0.108910 7 C s 306 -0.103058 12 N s 165 0.099825 7 C s 126 -0.095002 5 C s 455 -0.092555 17 O s 190 -0.092012 8 C s 219 0.091247 9 C s Vector 32 Occ=2.000000D+00 E=-5.091476D-01 MO Center= -1.3D-01, 1.2D+00, 1.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.193301 16 N s 480 -0.163419 18 O s 484 -0.158973 18 O s 220 0.156236 9 C px 395 -0.147624 15 O py 190 -0.143578 8 C s 194 -0.142408 8 C s 122 0.116445 5 C s 455 -0.114957 17 O s 216 0.111356 9 C px Vector 33 Occ=2.000000D+00 E=-4.837840D-01 MO Center= 1.4D+00, -3.9D-01, 5.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.234144 12 N s 339 -0.207021 13 O s 335 -0.200832 13 O s 368 -0.190283 14 O s 364 -0.183701 14 O s 248 -0.180179 10 C s 35 -0.153063 2 N s 68 0.138270 3 O s 64 0.130367 3 O s 310 0.127850 12 N s Vector 34 Occ=2.000000D+00 E=-4.523780D-01 MO Center= 3.6D-02, -2.9D-01, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.163439 3 O s 35 -0.142998 2 N s 64 0.143073 3 O s 484 0.140878 18 O s 422 -0.126197 16 N s 10 0.125124 1 O s 169 -0.125658 7 C s 480 0.124187 18 O s 314 -0.119997 12 N s 307 -0.114756 12 N px Vector 35 Occ=2.000000D+00 E=-4.460113D-01 MO Center= 9.9D-01, 6.8D-01, 5.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 0.177958 12 N py 430 -0.158947 16 N s 455 0.144238 17 O s 488 0.130098 18 O s 424 -0.125567 16 N py 451 0.124184 17 O s 309 0.121525 12 N pz 199 -0.117756 8 C px 304 0.117535 12 N py 312 0.116914 12 N py Vector 36 Occ=2.000000D+00 E=-4.421855D-01 MO Center= 2.8D-02, -1.1D-01, 1.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 395 0.182368 15 O py 10 0.156319 1 O s 6 0.150584 1 O s 35 -0.131317 2 N s 399 0.129346 15 O py 391 0.125475 15 O py 451 -0.125763 17 O s 93 0.124346 4 C s 277 -0.124782 11 C s 455 -0.117870 17 O s Vector 37 Occ=2.000000D+00 E=-4.223092D-01 MO Center= 3.7D-01, -5.5D-01, 2.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 -0.138243 12 N px 43 0.133260 2 N s 169 0.132433 7 C s 10 -0.127614 1 O s 37 -0.127271 2 N py 368 0.126857 14 O s 6 -0.118364 1 O s 249 0.114770 10 C px 257 0.110514 10 C px 430 0.109224 16 N s Vector 38 Occ=2.000000D+00 E=-4.180390D-01 MO Center= 2.1D+00, 2.4D-01, 8.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 0.215739 13 O s 309 0.204053 12 N pz 335 0.174316 13 O s 368 -0.171289 14 O s 337 0.153234 13 O py 364 -0.135249 14 O s 305 0.134017 12 N pz 307 -0.126450 12 N px 366 0.122198 14 O py 336 0.121400 13 O px Vector 39 Occ=2.000000D+00 E=-4.115677D-01 MO Center= -3.3D-01, 1.2D+00, 2.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 425 0.248715 16 N pz 421 0.163296 16 N pz 429 0.161715 16 N pz 368 0.127575 14 O s 126 -0.114795 5 C s 169 -0.114005 7 C s 454 0.113558 17 O pz 483 0.108710 18 O pz 364 0.107580 14 O s 339 -0.106851 13 O s Vector 40 Occ=2.000000D+00 E=-4.096715D-01 MO Center= -9.5D-01, -2.1D+00, -4.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.290261 2 N pz 34 0.190502 2 N pz 42 0.185526 2 N pz 9 0.141006 1 O pz 169 -0.139513 7 C s 67 0.126640 3 O pz 43 -0.118407 2 N s 126 -0.111740 5 C s 13 0.106338 1 O pz 71 0.097689 3 O pz Vector 41 Occ=2.000000D+00 E=-4.025809D-01 MO Center= -1.3D+00, 4.1D-02, -3.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 0.184998 18 O s 423 0.182746 16 N px 480 0.154799 18 O s 36 -0.148379 2 N px 68 -0.131288 3 O s 481 -0.122110 18 O px 419 0.120755 16 N px 192 0.112298 8 C py 64 -0.110008 3 O s 483 -0.104860 18 O pz Vector 42 Occ=2.000000D+00 E=-3.994046D-01 MO Center= 1.0D+00, -2.2D-01, 3.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 0.194148 12 N py 93 -0.133054 4 C s 304 0.127420 12 N py 278 0.120033 11 C px 367 0.115480 14 O pz 535 0.114094 22 H s 312 0.113157 12 N py 338 0.112619 13 O pz 455 -0.106519 17 O s 424 0.105446 16 N py Vector 43 Occ=2.000000D+00 E=-3.873771D-01 MO Center= -1.3D+00, -8.0D-01, -3.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.188879 1 O s 68 -0.181030 3 O s 36 -0.173824 2 N px 484 -0.157781 18 O s 8 -0.151749 1 O py 65 0.144420 3 O px 6 0.140951 1 O s 423 -0.138012 16 N px 64 -0.135967 3 O s 481 0.130215 18 O px Vector 44 Occ=2.000000D+00 E=-3.677162D-01 MO Center= -5.5D-01, 7.2D-01, -7.1D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.156073 15 O px 481 -0.143796 18 O px 397 0.138003 15 O s 484 0.135919 18 O s 398 0.122340 15 O px 393 0.119131 15 O s 124 0.110298 5 C py 390 0.109372 15 O px 10 0.107550 1 O s 425 0.104321 16 N pz Vector 45 Occ=2.000000D+00 E=-3.447152D-01 MO Center= -2.2D-01, -4.1D-01, -4.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.150210 10 C py 123 -0.132160 5 C px 162 -0.124743 7 C px 279 -0.121212 11 C py 278 -0.117636 11 C px 246 0.106432 10 C py 65 0.100866 3 O px 94 0.098605 4 C px 68 -0.093868 3 O s 119 -0.092939 5 C px Vector 46 Occ=2.000000D+00 E=-3.302671D-01 MO Center= 2.9D-01, 6.4D-01, 4.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.175194 15 O pz 400 0.155046 15 O pz 222 0.149241 9 C pz 392 0.119627 15 O pz 250 -0.102697 10 C py 279 0.098802 11 C py 218 0.098305 9 C pz 220 -0.093617 9 C px 395 -0.092265 15 O py 525 0.086123 21 H s Vector 47 Occ=2.000000D+00 E=-3.221206D-01 MO Center= 5.2D-02, 2.6D-01, -3.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.189553 15 O pz 400 0.160709 15 O pz 279 -0.132924 11 C py 392 0.129999 15 O pz 163 -0.127157 7 C py 525 -0.110275 21 H s 535 0.107147 22 H s 221 -0.104408 9 C py 275 -0.093785 11 C py 159 -0.091430 7 C py Vector 48 Occ=2.000000D+00 E=-3.104356D-01 MO Center= -6.1D-02, 1.0D+00, -5.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.237060 15 O px 398 0.196605 15 O px 390 0.164841 15 O px 397 0.157262 15 O s 505 0.144428 19 H s 162 -0.113827 7 C px 393 0.112612 15 O s 504 0.106662 19 H s 222 -0.102964 9 C pz 163 -0.099511 7 C py Vector 49 Occ=2.000000D+00 E=-2.812659D-01 MO Center= -5.8D-01, 1.4D-01, -8.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.216071 5 C pz 169 -0.194891 7 C s 164 -0.190257 7 C pz 396 -0.144780 15 O pz 121 0.143445 5 C pz 168 -0.138807 7 C pz 160 -0.129084 7 C pz 400 -0.128137 15 O pz 430 -0.128610 16 N s 133 -0.125454 5 C pz Vector 50 Occ=2.000000D+00 E=-2.701977D-01 MO Center= -9.8D-01, 7.1D-02, -1.3D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.202825 7 C py 525 0.167368 21 H s 124 -0.153956 5 C py 159 0.146774 7 C py 167 0.147370 7 C py 505 -0.145618 19 H s 128 -0.129421 5 C py 524 0.120962 21 H s 394 0.113009 15 O px 504 -0.105778 19 H s Vector 51 Occ=2.000000D+00 E=-2.582941D-01 MO Center= -8.7D-01, 9.1D-02, -1.1D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.192782 5 C px 162 -0.181257 7 C px 515 -0.161506 20 H s 127 0.151844 5 C px 147 -0.148448 6 H s 119 0.133175 5 C px 158 -0.130604 7 C px 166 -0.127212 7 C px 514 -0.115536 20 H s 146 -0.114784 6 H s Vector 52 Occ=2.000000D+00 E=-2.343653D-01 MO Center= 9.8D-01, -3.3D-01, 3.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.178716 11 C pz 251 0.158927 10 C pz 169 -0.137307 7 C s 396 -0.136150 15 O pz 284 0.129892 11 C pz 365 -0.127256 14 O px 400 -0.125897 15 O pz 255 0.124783 10 C pz 366 -0.119525 14 O py 276 0.118108 11 C pz Vector 53 Occ=2.000000D+00 E=-2.143968D-01 MO Center= 2.1D+00, 3.0D-01, 8.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.237185 13 O px 340 0.210520 13 O px 332 0.166894 13 O px 365 0.166287 14 O px 369 0.150771 14 O px 337 -0.140675 13 O py 341 -0.133789 13 O py 367 0.131794 14 O pz 361 0.117670 14 O px 371 0.108283 14 O pz Vector 54 Occ=2.000000D+00 E=-2.131490D-01 MO Center= 3.1D+00, -1.3D-01, 1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.333727 10 C px 338 -0.226553 13 O pz 314 -0.219760 12 N s 342 -0.213273 13 O pz 337 -0.207766 13 O py 366 0.207458 14 O py 370 0.183718 14 O py 341 -0.181789 13 O py 365 -0.176607 14 O px 369 -0.162166 14 O px Vector 55 Occ=2.000000D+00 E=-1.990408D-01 MO Center= -6.5D-01, 2.1D+00, 2.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.323988 16 N s 482 0.218012 18 O py 452 -0.213433 17 O px 456 -0.206575 17 O px 486 0.205177 18 O py 453 0.158716 17 O py 200 -0.155382 8 C py 478 0.153189 18 O py 314 -0.148918 12 N s 448 -0.148496 17 O px Vector 56 Occ=2.000000D+00 E=-1.957336D-01 MO Center= -6.8D-01, -1.8D+00, -1.4D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 -0.221211 3 O py 43 0.208149 2 N s 70 -0.208778 3 O py 8 -0.183071 1 O py 12 -0.160386 1 O py 62 -0.155696 3 O py 365 -0.152640 14 O px 369 -0.146203 14 O px 4 -0.130092 1 O py 7 -0.127952 1 O px Vector 57 Occ=2.000000D+00 E=-1.947255D-01 MO Center= -9.4D-01, 3.4D-01, -5.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.213423 17 O pz 458 0.202906 17 O pz 483 -0.191305 18 O pz 487 -0.175986 18 O pz 43 0.150795 2 N s 450 0.147293 17 O pz 66 -0.142404 3 O py 70 -0.134126 3 O py 479 -0.131812 18 O pz 67 -0.113354 3 O pz Vector 58 Occ=2.000000D+00 E=-1.938388D-01 MO Center= 5.0D-01, 6.0D-01, 4.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 -0.183642 17 O pz 365 0.180606 14 O px 369 0.174688 14 O px 458 -0.173857 17 O pz 483 0.173691 18 O pz 338 -0.161221 13 O pz 487 0.158468 18 O pz 43 0.145580 2 N s 342 -0.143713 13 O pz 340 -0.127364 13 O px Vector 59 Occ=2.000000D+00 E=-1.885778D-01 MO Center= -5.9D-01, -2.4D+00, -2.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.271776 1 O pz 13 0.251055 1 O pz 67 -0.241653 3 O pz 71 -0.222419 3 O pz 5 0.187245 1 O pz 63 -0.166409 3 O pz 365 -0.111619 14 O px 369 -0.108437 14 O px 7 -0.102720 1 O px 65 0.097738 3 O px Vector 60 Occ=2.000000D+00 E=-1.751507D-01 MO Center= -1.5D+00, 2.1D+00, 6.2D-04, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.311250 18 O py 486 0.295396 18 O py 452 0.246194 17 O px 456 0.230865 17 O px 478 0.216587 18 O py 488 -0.173973 18 O s 448 0.171485 17 O px 431 -0.147762 16 N px 132 -0.141401 5 C py 430 0.116002 16 N s Vector 61 Occ=2.000000D+00 E=-1.696643D-01 MO Center= -1.2D+00, -2.7D+00, -5.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.297568 3 O py 70 0.285241 3 O py 7 -0.261037 1 O px 11 -0.237907 1 O px 62 0.206837 3 O py 72 0.185531 3 O s 3 -0.183194 1 O px 44 0.178404 2 N px 14 -0.139596 1 O s 9 -0.122621 1 O pz Vector 62 Occ=2.000000D+00 E=-1.576881D-01 MO Center= -2.8D-01, 6.6D-01, 9.4D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.193578 8 C pz 396 -0.182573 15 O pz 400 -0.178032 15 O pz 197 0.171146 8 C pz 201 0.149318 8 C pz 132 -0.131248 5 C py 222 0.130301 9 C pz 189 0.127748 8 C pz 96 -0.124835 4 C pz 392 -0.125240 15 O pz Vector 63 Occ=2.000000D+00 E=-9.627933D-02 MO Center= -1.3D-01, -1.5D-01, -6.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 -0.200284 10 C pz 100 0.193795 4 C pz 255 -0.188940 10 C pz 96 0.183153 4 C pz 197 0.154376 8 C pz 193 0.153438 8 C pz 247 -0.130756 10 C pz 92 0.120068 4 C pz 487 -0.112225 18 O pz 13 -0.111641 1 O pz Vector 64 Occ=0.000000D+00 E= 9.366758D-03 MO Center= -5.8D-01, -3.3D-01, -7.4D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 0.247090 12 N s 288 -0.213633 11 C pz 42 0.204545 2 N pz 507 0.203399 19 H s 226 0.200076 9 C pz 284 -0.194067 11 C pz 429 -0.188845 16 N pz 38 0.182718 2 N pz 222 0.167816 9 C pz 425 -0.168655 16 N pz Vector 65 Occ=0.000000D+00 E= 1.724708D-02 MO Center= 2.1D+00, -1.2D-01, 8.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 312 0.273694 12 N py 537 0.268881 22 H s 287 0.244612 11 C py 308 0.242277 12 N py 313 0.242935 12 N pz 199 0.224900 8 C px 317 0.225456 12 N pz 131 -0.221949 5 C px 341 -0.198314 13 O py 309 0.196286 12 N pz Vector 66 Occ=0.000000D+00 E= 6.260224D-02 MO Center= -3.0D-01, -2.6D-02, -1.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.765655 7 C s 527 -0.541897 21 H s 507 -0.491439 19 H s 130 -0.461463 5 C s 149 0.372393 6 H s 259 -0.342986 10 C pz 131 0.327175 5 C px 433 -0.289863 16 N pz 165 0.280755 7 C s 429 -0.247228 16 N pz Vector 67 Occ=0.000000D+00 E= 9.093158D-02 MO Center= -4.1D-01, 7.9D-02, -2.4D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.192897 7 C s 133 4.335946 5 C pz 130 -3.695105 5 C s 517 -2.564852 20 H s 199 2.067391 8 C px 430 2.060022 16 N s 102 2.003568 4 C px 172 1.943852 7 C pz 43 1.858064 2 N s 314 1.658577 12 N s Vector 68 Occ=0.000000D+00 E= 1.073415D-01 MO Center= 2.8D-02, 9.0D-01, -4.2D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.799660 7 C s 130 -3.581752 5 C s 133 2.645365 5 C pz 537 2.210399 22 H s 257 2.144759 10 C px 200 2.052856 8 C py 547 1.950119 23 H s 314 -1.762086 12 N s 229 -1.721688 9 C py 149 1.630584 6 H s Vector 69 Occ=0.000000D+00 E= 1.103434D-01 MO Center= 1.2D+00, -4.1D-01, 2.1D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.904995 22 H s 287 4.912790 11 C py 229 3.192549 9 C py 286 -2.672422 11 C px 547 -2.321931 23 H s 103 -2.309183 4 C py 430 1.948998 16 N s 132 1.805715 5 C py 258 -1.693904 10 C py 43 -1.664276 2 N s Vector 70 Occ=0.000000D+00 E= 1.163854D-01 MO Center= -2.1D+00, -1.9D-01, -1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.299972 6 H s 169 5.009391 7 C s 131 3.757797 5 C px 130 -3.504444 5 C s 517 -2.870730 20 H s 198 -1.666926 8 C s 256 -1.477060 10 C s 101 -1.461399 4 C s 285 -1.404106 11 C s 507 1.338052 19 H s Vector 71 Occ=0.000000D+00 E= 1.315787D-01 MO Center= -4.8D-01, -2.7D-01, -4.9D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.454481 2 N s 527 2.405726 21 H s 430 2.262837 16 N s 517 -1.929964 20 H s 199 1.718541 8 C px 103 1.576059 4 C py 104 1.490996 4 C pz 131 -1.394889 5 C px 130 -1.258166 5 C s 170 1.253467 7 C px Vector 72 Occ=0.000000D+00 E= 1.330105D-01 MO Center= -8.8D-02, -7.0D-02, -5.6D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 4.795266 5 C px 517 4.306450 20 H s 149 3.615520 6 H s 537 -3.632729 22 H s 43 -3.017520 2 N s 527 -2.890690 21 H s 286 2.719218 11 C px 170 -2.524200 7 C px 430 -2.339962 16 N s 507 -2.282710 19 H s Vector 73 Occ=0.000000D+00 E= 1.347784D-01 MO Center= -1.7D+00, 3.1D-02, -2.6D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 4.840588 19 H s 527 -3.887379 21 H s 171 1.962600 7 C py 200 -1.630797 8 C py 547 1.348834 23 H s 537 -1.292187 22 H s 103 -1.040560 4 C py 132 0.971490 5 C py 169 -0.929282 7 C s 228 0.910360 9 C px Vector 74 Occ=0.000000D+00 E= 1.503630D-01 MO Center= 1.3D+00, -2.2D-01, 3.4D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 12.122280 10 C px 314 -7.535252 12 N s 102 6.380332 4 C px 199 6.284240 8 C px 43 5.165007 2 N s 430 4.802304 16 N s 103 4.669672 4 C py 259 4.007730 10 C pz 169 3.881564 7 C s 228 -3.716993 9 C px Vector 75 Occ=0.000000D+00 E= 1.581002D-01 MO Center= -8.5D-01, 4.1D-01, 3.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.088314 16 N s 43 5.323996 2 N s 130 -4.778702 5 C s 149 3.783079 6 H s 517 3.276141 20 H s 169 2.928124 7 C s 199 2.794360 8 C px 256 -2.707905 10 C s 101 -2.659605 4 C s 198 -2.650614 8 C s Vector 76 Occ=0.000000D+00 E= 1.637997D-01 MO Center= -4.8D-01, -4.9D-02, -2.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 25.995671 7 C s 133 12.174687 5 C pz 130 -11.098070 5 C s 172 8.278771 7 C pz 199 7.971581 8 C px 430 7.597525 16 N s 102 7.386390 4 C px 43 6.031508 2 N s 131 -5.510525 5 C px 198 -5.086179 8 C s Vector 77 Occ=0.000000D+00 E= 1.705575D-01 MO Center= 5.9D-02, -2.3D-02, -8.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.816781 7 C s 132 -5.145728 5 C py 171 3.355809 7 C py 527 -2.822845 21 H s 130 -2.719265 5 C s 314 2.433801 12 N s 200 2.231028 8 C py 432 -1.992710 16 N py 14 -1.890375 1 O s 537 1.884792 22 H s Vector 78 Occ=0.000000D+00 E= 1.739841D-01 MO Center= -9.0D-01, 5.3D-02, -4.3D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 6.967411 8 C py 430 -6.262319 16 N s 103 6.224672 4 C py 43 5.399290 2 N s 527 -4.081624 21 H s 507 3.975798 19 H s 132 -3.489441 5 C py 199 -2.953701 8 C px 171 2.732988 7 C py 537 2.478590 22 H s Vector 79 Occ=0.000000D+00 E= 1.843102D-01 MO Center= -1.6D-01, -2.3D-01, -7.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.891262 7 C s 133 5.680091 5 C pz 130 -5.456399 5 C s 102 3.894338 4 C px 199 3.040348 8 C px 132 2.948319 5 C py 507 -2.893981 19 H s 171 -2.866299 7 C py 198 -2.605518 8 C s 430 2.548380 16 N s Vector 80 Occ=0.000000D+00 E= 1.855192D-01 MO Center= 6.7D-01, 2.7D-01, -4.1D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 229 3.981219 9 C py 430 3.884404 16 N s 537 3.637443 22 H s 43 3.030442 2 N s 130 -3.037201 5 C s 256 -2.813200 10 C s 199 2.556200 8 C px 343 2.520742 13 O s 401 -2.498775 15 O s 200 -2.481414 8 C py Vector 81 Occ=0.000000D+00 E= 1.965606D-01 MO Center= 1.1D+00, -1.1D-02, 3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.704096 7 C s 133 5.041570 5 C pz 287 -4.891232 11 C py 43 4.402200 2 N s 199 4.359761 8 C px 102 4.190754 4 C px 537 -3.712945 22 H s 130 -3.629139 5 C s 343 3.633232 13 O s 103 3.459824 4 C py Vector 82 Occ=0.000000D+00 E= 2.012699D-01 MO Center= 1.7D-01, 3.8D-01, 2.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.938046 12 N s 43 5.947133 2 N s 132 4.526475 5 C py 257 -4.498366 10 C px 228 3.882343 9 C px 230 3.839888 9 C pz 229 3.535651 9 C py 201 -3.337447 8 C pz 547 -2.620714 23 H s 343 -2.308543 13 O s Vector 83 Occ=0.000000D+00 E= 2.060137D-01 MO Center= 3.4D-01, -5.5D-01, 2.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.017863 7 C s 257 -5.593477 10 C px 286 5.306366 11 C px 537 -5.025139 22 H s 287 -4.837008 11 C py 314 4.019758 12 N s 43 3.929040 2 N s 259 -3.438726 10 C pz 132 -2.973338 5 C py 230 2.851522 9 C pz Vector 84 Occ=0.000000D+00 E= 2.097725D-01 MO Center= -2.3D-01, -4.5D-01, -4.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.976927 7 C s 314 10.148814 12 N s 257 -9.358603 10 C px 228 4.717107 9 C px 133 4.396923 5 C pz 130 -3.899388 5 C s 517 -3.706112 20 H s 286 3.506292 11 C px 372 -3.215346 14 O s 170 2.443969 7 C px Vector 85 Occ=0.000000D+00 E= 2.145201D-01 MO Center= 7.9D-01, -6.5D-01, -2.0D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.276419 7 C s 287 5.671179 11 C py 199 5.616198 8 C px 537 4.711342 22 H s 130 -3.876866 5 C s 228 -3.844917 9 C px 133 3.723507 5 C pz 430 3.657997 16 N s 372 -3.568425 14 O s 131 -3.366539 5 C px Vector 86 Occ=0.000000D+00 E= 2.182662D-01 MO Center= -7.1D-01, -7.5D-01, -8.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.585171 7 C s 286 -5.756912 11 C px 133 4.460671 5 C pz 131 -4.132927 5 C px 537 3.908832 22 H s 102 3.738994 4 C px 287 3.635874 11 C py 149 -3.574430 6 H s 527 -3.109804 21 H s 257 2.615879 10 C px Vector 87 Occ=0.000000D+00 E= 2.252936D-01 MO Center= -5.1D-02, 3.5D-01, -1.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.732263 7 C s 130 -6.260860 5 C s 430 -4.933298 16 N s 172 4.570188 7 C pz 133 4.355872 5 C pz 537 3.938673 22 H s 259 3.671709 10 C pz 459 3.642544 17 O s 102 3.599160 4 C px 198 -3.592195 8 C s Vector 88 Occ=0.000000D+00 E= 2.279126D-01 MO Center= -1.6D+00, 9.5D-02, -8.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.425018 7 C s 130 -9.698975 5 C s 131 8.691181 5 C px 149 7.492195 6 H s 104 3.933187 4 C pz 198 -3.943190 8 C s 201 3.854109 8 C pz 172 3.740507 7 C pz 101 -3.642794 4 C s 133 3.595697 5 C pz Vector 89 Occ=0.000000D+00 E= 2.375922D-01 MO Center= 3.5D-01, 1.2D-01, 3.9D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 229 7.450637 9 C py 43 -6.760239 2 N s 103 -6.451143 4 C py 259 -6.344781 10 C pz 102 -5.487673 4 C px 200 -5.504026 8 C py 287 5.250141 11 C py 169 -4.571416 7 C s 258 -4.475556 10 C py 314 4.417983 12 N s Vector 90 Occ=0.000000D+00 E= 2.401680D-01 MO Center= 4.4D-01, -4.1D-01, -9.4D-03, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.319538 7 C s 201 -6.144271 8 C pz 230 5.650847 9 C pz 343 -4.329393 13 O s 200 4.284740 8 C py 130 -3.992171 5 C s 257 -3.653989 10 C px 488 -3.591867 18 O s 372 3.457445 14 O s 104 3.303628 4 C pz Vector 91 Occ=0.000000D+00 E= 2.470646D-01 MO Center= -3.2D-01, 3.3D-01, -1.3D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.572141 2 N s 131 -8.241838 5 C px 517 -6.734484 20 H s 170 6.432520 7 C px 430 5.722754 16 N s 507 5.622844 19 H s 103 5.270796 4 C py 169 -4.735033 7 C s 102 4.447598 4 C px 200 -4.208007 8 C py Vector 92 Occ=0.000000D+00 E= 2.481249D-01 MO Center= -7.6D-02, 1.6D-01, -6.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.938238 7 C s 314 8.050045 12 N s 133 5.429234 5 C pz 130 -5.002902 5 C s 343 -4.547286 13 O s 517 4.488574 20 H s 200 4.463062 8 C py 287 -4.463032 11 C py 229 -4.308123 9 C py 488 4.016872 18 O s Vector 93 Occ=0.000000D+00 E= 2.511213D-01 MO Center= 1.8D-01, -1.7D-02, 1.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.244502 16 N s 200 -7.974173 8 C py 169 -7.032226 7 C s 259 6.993299 10 C pz 133 -6.633097 5 C pz 372 6.538388 14 O s 229 6.204006 9 C py 317 -5.470063 12 N pz 258 -5.054424 10 C py 199 4.978869 8 C px Vector 94 Occ=0.000000D+00 E= 2.529472D-01 MO Center= -9.5D-01, 7.6D-01, -1.0D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.167471 7 C s 199 8.502861 8 C px 130 -7.706790 5 C s 527 7.477528 21 H s 170 5.909313 7 C px 517 -5.600904 20 H s 102 5.061338 4 C px 172 4.300089 7 C pz 198 -4.231744 8 C s 285 -4.076237 11 C s Vector 95 Occ=0.000000D+00 E= 2.577732D-01 MO Center= 1.6D-01, -1.7D-01, -2.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.636438 10 C px 133 10.378751 5 C pz 169 9.558798 7 C s 314 -8.529897 12 N s 230 5.483611 9 C pz 104 -5.325267 4 C pz 288 5.264031 11 C pz 199 4.830500 8 C px 102 4.652039 4 C px 149 4.622214 6 H s Vector 96 Occ=0.000000D+00 E= 2.586278D-01 MO Center= -4.3D-02, 4.2D-01, -7.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 12.329009 12 N s 430 7.952398 16 N s 257 -7.740537 10 C px 43 -6.413783 2 N s 169 5.642871 7 C s 228 5.550894 9 C px 507 5.427227 19 H s 459 -5.255512 17 O s 200 -5.044263 8 C py 103 -5.008706 4 C py Vector 97 Occ=0.000000D+00 E= 2.613583D-01 MO Center= 2.3D-01, -8.8D-02, -2.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 7.537117 9 C px 199 -6.629578 8 C px 431 5.990477 16 N px 459 -5.997437 17 O s 488 5.384947 18 O s 257 -5.047611 10 C px 537 4.813906 22 H s 200 3.565092 8 C py 103 3.208737 4 C py 14 3.008178 1 O s Vector 98 Occ=0.000000D+00 E= 2.707695D-01 MO Center= -3.5D-01, -4.9D-01, -3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 30.033469 7 C s 133 12.578538 5 C pz 130 -11.603540 5 C s 172 9.226986 7 C pz 228 8.795436 9 C px 286 8.175060 11 C px 257 -7.596600 10 C px 198 -5.818758 8 C s 287 5.664946 11 C py 131 5.179239 5 C px Vector 99 Occ=0.000000D+00 E= 2.835389D-01 MO Center= -6.2D-01, 2.3D-01, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.876261 16 N s 200 -12.444428 8 C py 169 11.270411 7 C s 103 -10.698601 4 C py 199 10.548852 8 C px 43 -9.201404 2 N s 132 5.790625 5 C py 130 -5.746833 5 C s 14 5.589367 1 O s 257 5.236165 10 C px Vector 100 Occ=0.000000D+00 E= 2.855338D-01 MO Center= -6.0D-01, -1.4D-01, -2.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.102492 2 N s 430 11.089633 16 N s 131 5.885166 5 C px 459 -5.433145 17 O s 149 5.199282 6 H s 256 -5.066798 10 C s 200 -5.029686 8 C py 14 -4.917309 1 O s 103 4.310522 4 C py 517 4.214881 20 H s Vector 101 Occ=0.000000D+00 E= 2.887662D-01 MO Center= 2.7D-01, -4.6D-01, 2.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 21.382283 10 C px 43 18.369906 2 N s 314 -15.480131 12 N s 102 14.607501 4 C px 103 10.775247 4 C py 169 10.137605 7 C s 286 -10.056821 11 C px 104 9.051173 4 C pz 72 -8.735380 3 O s 259 8.250400 10 C pz Vector 102 Occ=0.000000D+00 E= 2.911373D-01 MO Center= -5.7D-01, 2.4D-01, -4.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 29.641671 7 C s 133 13.972283 5 C pz 430 14.005822 16 N s 199 10.808236 8 C px 130 -10.604930 5 C s 43 8.869964 2 N s 172 8.227254 7 C pz 257 7.887793 10 C px 102 7.675095 4 C px 14 -6.635204 1 O s Vector 103 Occ=0.000000D+00 E= 2.953327D-01 MO Center= -5.7D-01, -5.8D-02, -6.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.506261 7 C s 130 -15.561829 5 C s 133 13.691725 5 C pz 43 10.968391 2 N s 102 10.205607 4 C px 199 9.549999 8 C px 430 8.937363 16 N s 198 -7.385723 8 C s 101 -6.878331 4 C s 488 -6.374944 18 O s Vector 104 Occ=0.000000D+00 E= 2.964266D-01 MO Center= -2.6D-01, -6.9D-01, -7.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.823569 2 N s 103 11.876925 4 C py 169 9.214137 7 C s 132 -7.967785 5 C py 14 -7.078835 1 O s 286 6.132441 11 C px 287 -5.456949 11 C py 104 5.204922 4 C pz 201 4.826197 8 C pz 130 -4.327990 5 C s Vector 105 Occ=0.000000D+00 E= 2.992086D-01 MO Center= -3.3D-01, 1.4D-01, -6.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.910675 7 C s 133 15.816170 5 C pz 314 12.459143 12 N s 257 -9.166550 10 C px 130 -8.880362 5 C s 259 -8.202648 10 C pz 200 7.248696 8 C py 104 -6.203226 4 C pz 230 5.784776 9 C pz 201 -5.608721 8 C pz Vector 106 Occ=0.000000D+00 E= 3.026288D-01 MO Center= -5.7D-01, -1.1D+00, -4.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.297307 7 C s 44 -6.981150 2 N px 430 -6.851919 16 N s 132 6.499986 5 C py 72 -5.317228 3 O s 488 5.121785 18 O s 133 5.094559 5 C pz 14 4.247379 1 O s 431 4.065000 16 N px 287 -3.967746 11 C py Vector 107 Occ=0.000000D+00 E= 3.094693D-01 MO Center= 6.6D-01, -1.8D-01, 1.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 17.585537 12 N s 257 -15.412227 10 C px 430 -14.612212 16 N s 199 -10.686189 8 C px 43 -9.413687 2 N s 200 8.827985 8 C py 229 -7.713020 9 C py 169 -7.104461 7 C s 103 -6.946552 4 C py 133 -6.508305 5 C pz Vector 108 Occ=0.000000D+00 E= 3.155255D-01 MO Center= 7.2D-01, -2.2D-01, 1.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.180426 16 N s 257 -6.427497 10 C px 286 5.192026 11 C px 314 5.024124 12 N s 488 -4.239170 18 O s 43 -3.658037 2 N s 537 -3.449699 22 H s 169 2.942027 7 C s 103 -2.544408 4 C py 200 -2.320577 8 C py Vector 109 Occ=0.000000D+00 E= 3.231834D-01 MO Center= -3.5D-01, 7.8D-01, 2.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.475377 16 N s 43 12.559038 2 N s 459 -9.285220 17 O s 200 -8.591589 8 C py 102 7.876922 4 C px 131 -7.495175 5 C px 431 6.454766 16 N px 132 6.315537 5 C py 169 5.627205 7 C s 229 4.950620 9 C py Vector 110 Occ=0.000000D+00 E= 3.289963D-01 MO Center= -4.4D-01, 5.6D-02, -1.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.257022 2 N s 430 -10.492166 16 N s 103 9.964388 4 C py 200 9.934099 8 C py 314 6.905537 12 N s 132 -5.779232 5 C py 459 4.993093 17 O s 258 4.520659 10 C py 72 -4.374529 3 O s 169 3.946624 7 C s Vector 111 Occ=0.000000D+00 E= 3.337664D-01 MO Center= -2.0D-01, 2.6D-01, -3.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.553775 7 C s 430 13.245643 16 N s 130 -11.137272 5 C s 133 10.881197 5 C pz 43 9.901800 2 N s 199 9.919222 8 C px 102 7.804075 4 C px 200 -7.312784 8 C py 256 -5.735110 10 C s 172 5.652955 7 C pz Vector 112 Occ=0.000000D+00 E= 3.422627D-01 MO Center= -5.0D-01, -1.9D-02, -1.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.263367 7 C s 430 15.109515 16 N s 133 10.928108 5 C pz 199 10.065000 8 C px 130 -8.894569 5 C s 132 -8.701989 5 C py 172 5.880648 7 C pz 314 -4.625916 12 N s 104 -4.395323 4 C pz 198 -4.189836 8 C s Vector 113 Occ=0.000000D+00 E= 3.451286D-01 MO Center= -6.7D-01, 3.4D-01, -3.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.393221 16 N s 43 -5.040803 2 N s 194 -3.239316 8 C s 103 -3.091824 4 C py 104 -3.017219 4 C pz 131 2.603755 5 C px 170 -2.577813 7 C px 200 -2.482498 8 C py 102 -2.418981 4 C px 257 2.426302 10 C px Vector 114 Occ=0.000000D+00 E= 3.537114D-01 MO Center= 8.0D-01, -3.5D-01, 3.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.766124 2 N s 316 7.389685 12 N py 430 -5.030404 16 N s 372 4.927846 14 O s 286 4.416604 11 C px 343 -3.981079 13 O s 228 -3.624054 9 C px 104 3.396675 4 C pz 317 -3.376455 12 N pz 133 -3.342539 5 C pz Vector 115 Occ=0.000000D+00 E= 3.556828D-01 MO Center= 2.3D-01, -1.6D-01, -4.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.144643 7 C s 43 12.816004 2 N s 133 10.490932 5 C pz 130 -8.348032 5 C s 102 7.997081 4 C px 228 5.303595 9 C px 314 -4.920637 12 N s 198 -4.277322 8 C s 227 -4.045513 9 C s 172 3.914704 7 C pz Vector 116 Occ=0.000000D+00 E= 3.606961D-01 MO Center= -2.6D-01, 2.5D-01, 3.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 431 5.379453 16 N px 488 5.379788 18 O s 286 5.009371 11 C px 132 4.509312 5 C py 459 -4.526699 17 O s 102 -4.452294 4 C px 432 4.172480 16 N py 104 -4.147189 4 C pz 169 -4.014867 7 C s 199 -3.855994 8 C px Vector 117 Occ=0.000000D+00 E= 3.649502D-01 MO Center= -9.3D-02, -3.2D-01, 2.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 15.066287 10 C px 228 -8.912204 9 C px 199 8.862905 8 C px 287 -7.818909 11 C py 200 -7.078720 8 C py 286 -6.505428 11 C px 430 6.468671 16 N s 102 5.286951 4 C px 44 -5.230753 2 N px 201 5.037344 8 C pz Vector 118 Occ=0.000000D+00 E= 3.683029D-01 MO Center= 1.0D-01, -2.8D-01, 5.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.346057 16 N s 132 -12.105628 5 C py 488 -8.158246 18 O s 199 7.977289 8 C px 44 7.757803 2 N px 287 7.130620 11 C py 201 6.951790 8 C pz 169 6.850502 7 C s 431 -6.266703 16 N px 72 5.844759 3 O s Vector 119 Occ=0.000000D+00 E= 3.744825D-01 MO Center= -5.3D-01, 1.5D-01, -2.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.538635 2 N s 103 9.482735 4 C py 229 -8.588195 9 C py 258 7.522344 10 C py 287 -7.531077 11 C py 169 -7.382396 7 C s 104 6.205439 4 C pz 133 -5.689628 5 C pz 259 4.294921 10 C pz 230 -3.669333 9 C pz Vector 120 Occ=0.000000D+00 E= 3.835812D-01 MO Center= -1.5D-01, -2.7D-01, 6.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.577263 7 C s 257 9.655615 10 C px 430 -8.544866 16 N s 102 7.311352 4 C px 314 -6.819163 12 N s 286 -5.396475 11 C px 201 5.158527 8 C pz 228 -5.101267 9 C px 43 4.918746 2 N s 258 4.878800 10 C py Vector 121 Occ=0.000000D+00 E= 3.853759D-01 MO Center= 3.5D-01, -6.3D-03, -6.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.324428 7 C s 286 -8.500329 11 C px 257 7.074904 10 C px 104 5.622557 4 C pz 314 5.194882 12 N s 130 -5.015005 5 C s 288 -4.862782 11 C pz 537 4.765215 22 H s 102 4.410635 4 C px 315 -4.351320 12 N px Vector 122 Occ=0.000000D+00 E= 3.897471D-01 MO Center= 4.0D-01, -6.6D-01, 2.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 12.266365 12 N s 43 8.384522 2 N s 44 -8.180907 2 N px 130 -7.425206 5 C s 102 7.348803 4 C px 132 7.205451 5 C py 200 -7.010504 8 C py 229 7.015963 9 C py 430 6.400855 16 N s 286 -6.365216 11 C px Vector 123 Occ=0.000000D+00 E= 3.916838D-01 MO Center= 1.0D-01, 1.9D-01, 2.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 9.931979 5 C px 43 -8.821906 2 N s 102 -8.822034 4 C px 132 -6.811523 5 C py 44 6.165069 2 N px 169 -5.779966 7 C s 317 -5.528935 12 N pz 72 5.204051 3 O s 286 4.181343 11 C px 130 4.141312 5 C s Vector 124 Occ=0.000000D+00 E= 4.016813D-01 MO Center= 2.8D-01, -6.8D-01, -3.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.598216 7 C s 314 9.967842 12 N s 132 -7.847191 5 C py 133 6.908458 5 C pz 257 -6.740844 10 C px 130 -6.294424 5 C s 286 4.481487 11 C px 200 4.415732 8 C py 430 4.316662 16 N s 431 -4.041749 16 N px Vector 125 Occ=0.000000D+00 E= 4.040802D-01 MO Center= -2.3D-01, 7.2D-01, 3.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.906112 7 C s 230 7.364437 9 C pz 229 -6.766885 9 C py 259 -6.058138 10 C pz 133 5.880484 5 C pz 201 -5.599984 8 C pz 257 -5.298177 10 C px 44 -4.849695 2 N px 228 4.623124 9 C px 131 -4.539346 5 C px Vector 126 Occ=0.000000D+00 E= 4.066479D-01 MO Center= -2.3D-01, 8.3D-01, 1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.730050 7 C s 43 8.612681 2 N s 286 7.070543 11 C px 132 6.688407 5 C py 257 -6.386684 10 C px 316 5.947284 12 N py 431 -5.710784 16 N px 314 5.278363 12 N s 343 -5.001673 13 O s 200 -4.343252 8 C py Vector 127 Occ=0.000000D+00 E= 4.082625D-01 MO Center= -2.4D-01, 4.6D-01, 1.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.006272 7 C s 430 -6.360759 16 N s 131 5.898903 5 C px 133 5.864166 5 C pz 314 -5.526692 12 N s 199 -5.314266 8 C px 104 -5.283831 4 C pz 43 -5.185490 2 N s 229 -4.668706 9 C py 488 4.547019 18 O s Vector 128 Occ=0.000000D+00 E= 4.144074D-01 MO Center= -2.9D-01, 3.2D-01, -1.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 6.223781 11 C px 201 4.753427 8 C pz 546 4.618157 23 H s 488 4.549531 18 O s 169 4.419434 7 C s 401 -4.294014 15 O s 102 -4.117211 4 C px 257 -3.916598 10 C px 459 -3.668342 17 O s 431 3.406707 16 N px Vector 129 Occ=0.000000D+00 E= 4.181349D-01 MO Center= 8.5D-01, -2.5D-01, 9.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.973350 7 C s 287 -4.456335 11 C py 46 4.434067 2 N pz 103 4.432368 4 C py 172 4.297218 7 C pz 256 -4.073532 10 C s 14 -3.952263 1 O s 316 3.918923 12 N py 130 -3.856651 5 C s 72 3.638301 3 O s Vector 130 Occ=0.000000D+00 E= 4.231394D-01 MO Center= 5.0D-01, 9.2D-02, 1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 10.291640 11 C px 169 9.580893 7 C s 103 -7.881708 4 C py 257 -7.775180 10 C px 102 -7.213079 4 C px 259 -6.857056 10 C pz 132 6.629120 5 C py 317 6.360549 12 N pz 131 5.043625 5 C px 258 -4.860936 10 C py Vector 131 Occ=0.000000D+00 E= 4.271030D-01 MO Center= -2.6D-01, 3.3D-01, 1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.993135 7 C s 130 -15.321022 5 C s 430 12.758992 16 N s 132 -7.973601 5 C py 198 -7.727514 8 C s 201 7.124144 8 C pz 199 6.594786 8 C px 101 -6.274256 4 C s 257 -6.169611 10 C px 432 -5.865598 16 N py Vector 132 Occ=0.000000D+00 E= 4.292146D-01 MO Center= 4.9D-01, 7.5D-01, 3.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 9.557956 8 C px 228 -8.592442 9 C px 133 8.159759 5 C pz 257 7.042503 10 C px 230 6.791037 9 C pz 201 -6.157777 8 C pz 431 -5.814795 16 N px 169 5.557280 7 C s 287 -5.334140 11 C py 103 4.569570 4 C py Vector 133 Occ=0.000000D+00 E= 4.320311D-01 MO Center= -1.7D-01, 5.1D-01, -5.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.601764 7 C s 130 -10.013917 5 C s 133 5.347994 5 C pz 228 5.210477 9 C px 316 -5.198748 12 N py 43 5.026854 2 N s 198 -4.989945 8 C s 172 4.819478 7 C pz 258 4.451231 10 C py 104 4.411880 4 C pz Vector 134 Occ=0.000000D+00 E= 4.361521D-01 MO Center= -5.4D-03, 1.1D-01, 6.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 10.004499 5 C px 199 -9.641943 8 C px 102 -8.219169 4 C px 201 8.210662 8 C pz 286 7.146794 11 C px 228 6.826151 9 C px 133 -6.739684 5 C pz 200 -5.539015 8 C py 314 5.220707 12 N s 43 -4.907960 2 N s Vector 135 Occ=0.000000D+00 E= 4.398608D-01 MO Center= 9.0D-01, -1.1D-01, 1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 26.210531 10 C px 228 -14.865080 9 C px 102 14.455245 4 C px 286 -14.144169 11 C px 199 13.808228 8 C px 44 -9.641245 2 N px 259 9.343586 10 C pz 315 -9.123055 12 N px 230 -8.132303 9 C pz 314 -7.810296 12 N s Vector 136 Occ=0.000000D+00 E= 4.429327D-01 MO Center= 7.7D-02, -4.6D-01, 1.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 8.490035 4 C py 286 -8.334884 11 C px 229 6.660370 9 C py 102 6.357037 4 C px 45 -6.294419 2 N py 104 4.577978 4 C pz 537 4.585784 22 H s 44 -4.468346 2 N px 314 4.167914 12 N s 401 -4.186608 15 O s Vector 137 Occ=0.000000D+00 E= 4.504445D-01 MO Center= -2.3D-01, 5.4D-01, 2.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.818620 7 C s 257 -8.923535 10 C px 228 8.563207 9 C px 199 -8.002318 8 C px 131 7.326058 5 C px 200 6.882132 8 C py 201 -6.609985 8 C pz 130 -6.529528 5 C s 401 6.465624 15 O s 286 5.931723 11 C px Vector 138 Occ=0.000000D+00 E= 4.511918D-01 MO Center= -2.3D-01, 1.4D-01, -1.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.177576 7 C s 200 -9.724630 8 C py 133 7.987763 5 C pz 432 7.956280 16 N py 132 7.563224 5 C py 199 5.473418 8 C px 459 -4.998753 17 O s 229 4.725167 9 C py 258 -4.739084 10 C py 14 -4.642803 1 O s Vector 139 Occ=0.000000D+00 E= 4.570246D-01 MO Center= 8.1D-01, -1.8D-01, 2.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.194535 10 C px 259 10.060404 10 C pz 287 -9.429074 11 C py 200 -8.746792 8 C py 169 -7.423537 7 C s 130 6.847707 5 C s 230 -6.662328 9 C pz 43 -6.540436 2 N s 343 -6.563139 13 O s 228 -6.407299 9 C px Vector 140 Occ=0.000000D+00 E= 4.606348D-01 MO Center= 1.8D-01, -1.0D+00, 3.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.966614 7 C s 104 -10.367228 4 C pz 287 9.178223 11 C py 258 -8.864597 10 C py 133 7.210871 5 C pz 46 6.849431 2 N pz 103 -6.015834 4 C py 130 -5.246415 5 C s 288 5.071386 11 C pz 316 4.669367 12 N py Vector 141 Occ=0.000000D+00 E= 4.649843D-01 MO Center= 2.0D-01, -2.4D-01, 4.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.654968 5 C py 314 7.784098 12 N s 103 -7.723040 4 C py 228 6.888848 9 C px 45 6.802382 2 N py 401 6.768668 15 O s 546 -6.644302 23 H s 432 6.166430 16 N py 200 -6.106472 8 C py 257 -5.624978 10 C px Vector 142 Occ=0.000000D+00 E= 4.719686D-01 MO Center= 3.9D-01, -3.5D-01, 1.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.583738 4 C s 43 7.481311 2 N s 431 6.917825 16 N px 258 6.334433 10 C py 169 6.065659 7 C s 130 -5.744172 5 C s 228 5.479526 9 C px 133 5.216695 5 C pz 229 -5.223312 9 C py 102 4.991908 4 C px Vector 143 Occ=0.000000D+00 E= 4.738995D-01 MO Center= 4.4D-01, -8.2D-02, 3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 8.173899 11 C px 372 8.163913 14 O s 401 -8.070095 15 O s 131 7.960046 5 C px 257 -7.780961 10 C px 133 7.494977 5 C pz 104 -7.252679 4 C pz 316 7.112411 12 N py 317 -5.543537 12 N pz 103 -5.242973 4 C py Vector 144 Occ=0.000000D+00 E= 4.767794D-01 MO Center= -8.9D-02, -2.8D-01, -3.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 11.084691 5 C py 44 -7.931679 2 N px 14 7.438507 1 O s 200 -7.452134 8 C py 228 -6.776956 9 C px 45 6.392638 2 N py 169 -6.309299 7 C s 431 -6.034503 16 N px 43 -5.098104 2 N s 199 5.049505 8 C px Vector 145 Occ=0.000000D+00 E= 4.866954D-01 MO Center= -7.7D-01, -1.8D-01, -4.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 14.911413 16 N s 199 9.756276 8 C px 257 9.192566 10 C px 132 -7.941574 5 C py 401 7.658424 15 O s 431 -6.983087 16 N px 546 -6.727202 23 H s 228 -6.088425 9 C px 194 5.408532 8 C s 488 -5.409191 18 O s Vector 146 Occ=0.000000D+00 E= 4.975680D-01 MO Center= 9.5D-01, 1.5D-01, 3.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.367071 7 C s 314 19.787254 12 N s 130 -12.525864 5 C s 133 12.302839 5 C pz 430 9.413882 16 N s 372 -9.272512 14 O s 343 -8.723457 13 O s 102 7.418070 4 C px 287 -7.039966 11 C py 229 -6.604973 9 C py Vector 147 Occ=0.000000D+00 E= 5.023655D-01 MO Center= -5.4D-01, 2.0D-01, -1.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 10.585663 8 C py 430 -9.190262 16 N s 432 -9.225228 16 N py 459 7.889227 17 O s 229 -6.964883 9 C py 132 -5.991780 5 C py 194 -5.188863 8 C s 314 5.113850 12 N s 258 4.733020 10 C py 287 -4.489661 11 C py Vector 148 Occ=0.000000D+00 E= 5.106633D-01 MO Center= 1.3D-01, 2.6D-01, 1.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 18.403510 2 N s 257 -12.270605 10 C px 314 10.752535 12 N s 430 9.144487 16 N s 132 8.960085 5 C py 229 7.953416 9 C py 200 -7.600452 8 C py 72 -6.616199 3 O s 130 -5.960059 5 C s 401 -5.684620 15 O s Vector 149 Occ=0.000000D+00 E= 5.177900D-01 MO Center= -5.5D-01, -1.8D-01, -2.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.423805 2 N s 169 -15.049548 7 C s 314 10.630224 12 N s 200 9.096549 8 C py 72 -8.738193 3 O s 14 -8.137263 1 O s 133 -7.917896 5 C pz 257 -7.580322 10 C px 104 6.487663 4 C pz 199 -5.732142 8 C px Vector 150 Occ=0.000000D+00 E= 5.209382D-01 MO Center= 1.5D+00, -6.0D-03, 9.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 36.116827 12 N s 257 -21.438268 10 C px 169 14.744291 7 C s 372 -13.296758 14 O s 259 -12.981738 10 C pz 130 -10.143266 5 C s 315 9.599256 12 N px 343 -8.600429 13 O s 200 8.336140 8 C py 430 -7.438729 16 N s Vector 151 Occ=0.000000D+00 E= 5.360403D-01 MO Center= -8.6D-01, -1.0D-01, -2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.614787 7 C s 430 10.244216 16 N s 103 7.862314 4 C py 431 -7.331172 16 N px 199 6.802007 8 C px 314 6.598653 12 N s 488 -6.044371 18 O s 401 5.816973 15 O s 102 5.492401 4 C px 133 5.345860 5 C pz Vector 152 Occ=0.000000D+00 E= 5.431748D-01 MO Center= -7.2D-01, -4.0D-02, -8.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 28.612396 2 N s 430 -25.006384 16 N s 169 12.354494 7 C s 14 -12.247571 1 O s 459 11.259214 17 O s 103 11.071204 4 C py 401 10.826404 15 O s 102 9.383893 4 C px 488 8.446910 18 O s 546 -7.754024 23 H s Vector 153 Occ=0.000000D+00 E= 5.568377D-01 MO Center= -1.6D-01, 1.3D-01, -8.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -20.396755 12 N s 257 18.629148 10 C px 169 16.684788 7 C s 43 12.763980 2 N s 343 12.032946 13 O s 102 10.876748 4 C px 133 10.426038 5 C pz 126 -9.362971 5 C s 199 8.222661 8 C px 223 8.209871 9 C s Vector 154 Occ=0.000000D+00 E= 5.618099D-01 MO Center= 3.0D-01, -2.8D-01, -6.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.143413 11 C s 169 9.187552 7 C s 430 8.718514 16 N s 133 6.774204 5 C pz 343 -6.192875 13 O s 43 -5.878048 2 N s 199 5.696031 8 C px 130 -5.627281 5 C s 372 4.728307 14 O s 14 3.959017 1 O s Vector 155 Occ=0.000000D+00 E= 5.690803D-01 MO Center= -1.9D-01, 5.5D-02, -6.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.369834 2 N s 430 -14.470478 16 N s 488 14.054898 18 O s 343 10.113395 13 O s 103 9.483676 4 C py 200 8.562003 8 C py 14 -7.930476 1 O s 372 -7.872230 14 O s 431 7.661894 16 N px 229 -7.068823 9 C py Vector 156 Occ=0.000000D+00 E= 5.809637D-01 MO Center= -3.1D-01, -8.4D-01, -6.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 34.068643 2 N s 72 -16.181913 3 O s 103 15.396495 4 C py 102 14.878139 4 C px 169 11.865394 7 C s 430 10.748352 16 N s 130 -9.301857 5 C s 44 -9.183206 2 N px 372 8.459374 14 O s 199 8.360872 8 C px Vector 157 Occ=0.000000D+00 E= 5.858129D-01 MO Center= 4.1D-01, 6.7D-01, -5.1D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 32.759053 16 N s 488 -16.491191 18 O s 343 15.222642 13 O s 169 12.812122 7 C s 200 -12.498878 8 C py 199 12.153274 8 C px 372 -11.806538 14 O s 317 8.268040 12 N pz 431 -8.179814 16 N px 72 7.770072 3 O s Vector 158 Occ=0.000000D+00 E= 5.984404D-01 MO Center= -2.9D-01, -2.5D-01, -4.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 18.016719 12 N s 257 -16.195993 10 C px 431 12.765622 16 N px 488 11.673768 18 O s 43 11.266820 2 N s 199 -10.106604 8 C px 228 10.145583 9 C px 132 8.775463 5 C py 430 -8.553232 16 N s 459 -8.277759 17 O s Vector 159 Occ=0.000000D+00 E= 6.016442D-01 MO Center= -3.5D-01, 3.9D-01, 4.1D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 29.005706 16 N s 459 -24.757044 17 O s 169 23.804988 7 C s 133 15.951157 5 C pz 72 15.493026 3 O s 372 14.574828 14 O s 432 13.218394 16 N py 14 -12.147641 1 O s 44 11.674836 2 N px 200 -11.257758 8 C py Vector 160 Occ=0.000000D+00 E= 6.064778D-01 MO Center= -3.7D-01, 3.8D-01, -5.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.142025 16 N s 488 -15.073833 18 O s 343 -10.581224 13 O s 372 8.930014 14 O s 431 -8.770474 16 N px 317 -6.669584 12 N pz 316 6.556331 12 N py 194 -6.442551 8 C s 132 -5.335717 5 C py 97 -4.905370 4 C s Vector 161 Occ=0.000000D+00 E= 6.182366D-01 MO Center= -5.3D-01, -5.2D-01, -7.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 13.862694 2 N px 72 13.783158 3 O s 132 -12.011460 5 C py 257 -11.960771 10 C px 286 11.232510 11 C px 14 -10.949197 1 O s 430 -10.306426 16 N s 194 9.835105 8 C s 102 -9.232387 4 C px 200 9.268207 8 C py Vector 162 Occ=0.000000D+00 E= 6.225587D-01 MO Center= 7.5D-02, -3.5D-01, -2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.751300 7 C s 430 13.291494 16 N s 43 13.063945 2 N s 126 11.767402 5 C s 14 -11.269438 1 O s 132 -8.471756 5 C py 44 8.220192 2 N px 194 -7.748678 8 C s 130 -7.354964 5 C s 133 7.245676 5 C pz Vector 163 Occ=0.000000D+00 E= 6.327126D-01 MO Center= -6.3D-01, -1.2D+00, -3.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -18.611982 3 O s 14 17.988787 1 O s 44 -14.693605 2 N px 459 -11.247391 17 O s 132 10.034040 5 C py 45 8.330346 2 N py 488 7.749122 18 O s 432 6.824445 16 N py 126 -6.312013 5 C s 46 -6.025334 2 N pz Vector 164 Occ=0.000000D+00 E= 6.413912D-01 MO Center= -7.3D-01, 8.3D-01, -4.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 14.092214 17 O s 488 -13.942358 18 O s 431 -11.050399 16 N px 126 -10.102850 5 C s 432 -7.436210 16 N py 228 -6.286010 9 C px 165 4.597014 7 C s 169 4.179843 7 C s 433 -3.981119 16 N pz 252 3.851842 10 C s Vector 165 Occ=0.000000D+00 E= 6.504364D-01 MO Center= -2.5D-01, -4.0D-01, -6.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -13.868240 7 C s 44 12.770022 2 N px 72 12.350358 3 O s 14 -9.906564 1 O s 102 -8.135139 4 C px 133 -6.823157 5 C pz 130 6.540113 5 C s 286 5.684654 11 C px 287 5.657545 11 C py 131 5.614529 5 C px Vector 166 Occ=0.000000D+00 E= 6.597323D-01 MO Center= -2.7D-01, -2.4D-01, -4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 13.311795 17 O s 488 -11.497324 18 O s 431 -11.227101 16 N px 132 -10.129063 5 C py 14 -8.123123 1 O s 314 7.224146 12 N s 432 -7.149871 16 N py 223 -6.359503 9 C s 72 6.029889 3 O s 44 5.895690 2 N px Vector 167 Occ=0.000000D+00 E= 6.628893D-01 MO Center= -1.6D-01, 4.2D-01, -6.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.526443 7 C s 252 -11.973129 10 C s 459 11.030209 17 O s 431 -8.642522 16 N px 488 -7.362987 18 O s 430 -7.312504 16 N s 200 6.790949 8 C py 281 6.780501 11 C s 130 -5.620190 5 C s 223 5.609661 9 C s Vector 168 Occ=0.000000D+00 E= 6.717056D-01 MO Center= -9.0D-01, -2.4D-01, -9.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.362274 2 N s 165 -7.316264 7 C s 430 7.232297 16 N s 14 -5.880426 1 O s 169 -5.458144 7 C s 488 -5.266281 18 O s 200 -4.886816 8 C py 103 4.833764 4 C py 199 4.583682 8 C px 431 -4.456149 16 N px Vector 169 Occ=0.000000D+00 E= 6.724744D-01 MO Center= -1.0D+00, 5.6D-02, -5.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.242776 7 C s 43 11.557734 2 N s 194 11.040532 8 C s 133 8.587783 5 C pz 165 8.023885 7 C s 130 -7.683196 5 C s 97 -7.598749 4 C s 431 -6.906115 16 N px 102 6.618061 4 C px 488 -6.539705 18 O s Vector 170 Occ=0.000000D+00 E= 6.772199D-01 MO Center= -1.1D+00, -3.5D-01, -1.4D+00, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.123041 2 N s 97 -13.232604 4 C s 314 -10.459899 12 N s 165 -9.896005 7 C s 257 9.038180 10 C px 103 8.925797 4 C py 14 -6.255291 1 O s 169 -6.005569 7 C s 259 5.507772 10 C pz 133 -5.325392 5 C pz Vector 171 Occ=0.000000D+00 E= 6.801574D-01 MO Center= -1.5D-01, 2.0D-01, -6.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.497796 9 C s 252 -6.781579 10 C s 430 -6.560242 16 N s 286 -5.027005 11 C px 44 -4.793644 2 N px 72 -4.079091 3 O s 14 3.717587 1 O s 165 3.273925 7 C s 102 3.092697 4 C px 132 3.081475 5 C py Vector 172 Occ=0.000000D+00 E= 6.897950D-01 MO Center= -6.3D-01, -4.8D-01, -8.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.203912 7 C s 430 12.211489 16 N s 43 10.413839 2 N s 72 -9.648838 3 O s 199 9.491168 8 C px 133 8.944889 5 C pz 102 8.514369 4 C px 130 -8.506211 5 C s 44 -7.910480 2 N px 131 -6.166368 5 C px Vector 173 Occ=0.000000D+00 E= 6.998120D-01 MO Center= -3.4D-01, 8.2D-01, -7.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.276442 9 C s 431 -8.983542 16 N px 314 8.476103 12 N s 132 -8.023279 5 C py 459 8.005359 17 O s 44 -6.568319 2 N px 488 -6.579044 18 O s 72 -6.365180 3 O s 126 -5.665546 5 C s 546 -5.599915 23 H s Vector 174 Occ=0.000000D+00 E= 7.139187D-01 MO Center= -9.1D-02, 1.1D+00, 1.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 10.011718 23 H s 132 -8.166007 5 C py 200 7.006739 8 C py 401 -7.029971 15 O s 432 -7.040769 16 N py 252 -6.089075 10 C s 223 5.826157 9 C s 169 5.765067 7 C s 257 -5.150388 10 C px 430 4.806419 16 N s Vector 175 Occ=0.000000D+00 E= 7.238272D-01 MO Center= -5.3D-01, -4.2D-01, -5.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.174510 5 C s 169 -10.598151 7 C s 97 -10.056709 4 C s 194 -7.982763 8 C s 133 -5.857935 5 C pz 148 -5.794286 6 H s 130 5.079600 5 C s 252 -4.112132 10 C s 165 -4.087491 7 C s 122 -3.984022 5 C s Vector 176 Occ=0.000000D+00 E= 7.345136D-01 MO Center= -6.3D-02, 3.3D-01, -6.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 25.417524 7 C s 430 13.009627 16 N s 130 -10.467095 5 C s 199 9.297467 8 C px 165 9.211911 7 C s 133 8.393569 5 C pz 546 -7.893899 23 H s 102 7.274850 4 C px 401 7.254760 15 O s 252 6.745076 10 C s Vector 177 Occ=0.000000D+00 E= 7.381731D-01 MO Center= 3.4D-02, -1.2D-01, -1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.840202 5 C s 169 8.995833 7 C s 131 -8.033475 5 C px 430 6.702679 16 N s 287 5.903097 11 C py 252 5.454072 10 C s 281 -4.812500 11 C s 343 4.752933 13 O s 199 4.640315 8 C px 286 -4.210793 11 C px Vector 178 Occ=0.000000D+00 E= 7.448117D-01 MO Center= -1.4D-01, 3.2D-01, -4.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.993212 7 C s 130 -8.314161 5 C s 228 7.460124 9 C px 546 7.406211 23 H s 257 -7.275590 10 C px 252 -6.881444 10 C s 194 6.797412 8 C s 133 6.588802 5 C pz 488 6.113001 18 O s 431 5.788488 16 N px Vector 179 Occ=0.000000D+00 E= 7.597280D-01 MO Center= 5.2D-01, 9.2D-02, 1.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.671503 7 C s 43 12.569707 2 N s 133 8.448972 5 C pz 130 -7.564336 5 C s 103 6.264747 4 C py 287 -5.272223 11 C py 102 5.124118 4 C px 546 4.656703 23 H s 132 -4.468709 5 C py 165 4.472797 7 C s Vector 180 Occ=0.000000D+00 E= 7.700237D-01 MO Center= 2.6D-01, -2.9D-01, -1.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.987647 12 N s 169 10.210139 7 C s 165 7.122210 7 C s 281 6.660363 11 C s 131 5.568043 5 C px 287 -5.346708 11 C py 310 -4.502871 12 N s 315 -4.362532 12 N px 97 -4.312346 4 C s 432 4.290251 16 N py Vector 181 Occ=0.000000D+00 E= 7.726085D-01 MO Center= -1.0D+00, -2.6D-01, -9.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.958600 7 C s 130 -11.823659 5 C s 165 9.707296 7 C s 131 9.081077 5 C px 126 -8.529208 5 C s 314 -7.397004 12 N s 148 6.993307 6 H s 133 5.952295 5 C pz 172 5.530046 7 C pz 223 5.195229 9 C s Vector 182 Occ=0.000000D+00 E= 7.777081D-01 MO Center= 4.6D-01, -1.5D-01, 8.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.645747 7 C s 546 -10.279400 23 H s 430 10.064519 16 N s 97 9.633052 4 C s 286 6.864148 11 C px 287 -6.616693 11 C py 536 -6.370345 22 H s 310 6.006326 12 N s 130 -5.588852 5 C s 537 -5.491938 22 H s Vector 183 Occ=0.000000D+00 E= 7.843462D-01 MO Center= 1.4D-01, -2.3D-01, -3.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.195519 2 N s 257 10.549430 10 C px 102 10.229780 4 C px 199 9.304354 8 C px 72 -8.132227 3 O s 169 7.143109 7 C s 228 -7.136030 9 C px 126 -6.944115 5 C s 130 -6.826934 5 C s 44 -6.393973 2 N px Vector 184 Occ=0.000000D+00 E= 7.975044D-01 MO Center= 3.4D-01, -4.3D-01, -2.2D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.886066 7 C s 130 -10.051800 5 C s 199 9.407065 8 C px 430 9.396861 16 N s 133 9.121008 5 C pz 102 8.695887 4 C px 223 8.048288 9 C s 131 -7.371682 5 C px 97 6.884759 4 C s 252 -6.375453 10 C s Vector 185 Occ=0.000000D+00 E= 8.040430D-01 MO Center= 3.5D-01, -2.4D-02, -6.8D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 14.004429 16 N s 97 10.929585 4 C s 194 -10.509503 8 C s 43 -8.509069 2 N s 169 8.453005 7 C s 130 -7.507369 5 C s 488 -6.686481 18 O s 281 -6.371683 11 C s 252 -5.190344 10 C s 223 4.737643 9 C s Vector 186 Occ=0.000000D+00 E= 8.204173D-01 MO Center= -1.2D-01, -1.4D-01, -5.0D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.401148 7 C s 43 14.811739 2 N s 130 -13.031601 5 C s 133 8.711906 5 C pz 223 -8.082138 9 C s 198 -7.361557 8 C s 401 7.107628 15 O s 546 -6.554722 23 H s 102 6.061817 4 C px 97 -5.983048 4 C s Vector 187 Occ=0.000000D+00 E= 8.278766D-01 MO Center= -1.9D-01, -1.8D-01, -2.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 14.707036 16 N s 194 -9.575089 8 C s 165 7.936078 7 C s 169 7.397809 7 C s 223 7.331038 9 C s 43 -6.663560 2 N s 199 6.688901 8 C px 314 -6.423648 12 N s 132 -6.210036 5 C py 488 -5.247958 18 O s Vector 188 Occ=0.000000D+00 E= 8.407439D-01 MO Center= -1.2D-01, 4.4D-01, 5.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.509534 9 C s 252 -8.611671 10 C s 430 -7.324170 16 N s 546 -7.251833 23 H s 195 -6.569772 8 C px 257 6.444680 10 C px 128 -6.300143 5 C py 43 5.577828 2 N s 98 5.372994 4 C px 228 -5.376308 9 C px Vector 189 Occ=0.000000D+00 E= 8.546006D-01 MO Center= -2.7D-01, -4.5D-01, 3.4D-04, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.297978 7 C s 165 12.912693 7 C s 194 -11.521010 8 C s 252 -10.361699 10 C s 281 10.384187 11 C s 97 -10.186262 4 C s 130 -10.085136 5 C s 43 9.485319 2 N s 223 7.261997 9 C s 430 6.733524 16 N s Vector 190 Occ=0.000000D+00 E= 8.680354D-01 MO Center= 4.6D-01, 5.6D-01, 1.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -5.693103 8 C s 126 5.630902 5 C s 430 4.750609 16 N s 546 3.992915 23 H s 43 3.554253 2 N s 401 -3.191636 15 O s 252 2.496268 10 C s 103 2.445118 4 C py 165 2.306697 7 C s 310 -2.177468 12 N s Vector 191 Occ=0.000000D+00 E= 8.736842D-01 MO Center= -1.1D-01, 2.1D-01, -4.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -10.628751 7 C s 130 10.447039 5 C s 194 -10.215508 8 C s 430 -8.165099 16 N s 314 -7.673173 12 N s 43 -7.524371 2 N s 165 -7.193907 7 C s 252 7.219311 10 C s 102 -7.091758 4 C px 126 7.025798 5 C s Vector 192 Occ=0.000000D+00 E= 8.797272D-01 MO Center= -1.6D-01, -4.2D-01, -2.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.441909 2 N s 430 10.847166 16 N s 223 10.478746 9 C s 194 -9.039152 8 C s 97 -7.343117 4 C s 126 6.589254 5 C s 130 -6.552202 5 C s 488 -5.905111 18 O s 254 -4.941032 10 C py 165 -4.914986 7 C s Vector 193 Occ=0.000000D+00 E= 8.836187D-01 MO Center= -3.7D-01, -5.4D-01, -1.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.432888 4 C s 126 -9.340697 5 C s 169 8.348810 7 C s 39 -7.947672 2 N s 165 6.591491 7 C s 130 -5.086000 5 C s 133 4.864849 5 C pz 102 4.063905 4 C px 223 -3.493231 9 C s 101 -2.986626 4 C s Vector 194 Occ=0.000000D+00 E= 8.941797D-01 MO Center= 5.6D-01, -4.3D-01, 4.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.138613 11 C s 252 -8.628689 10 C s 126 6.228091 5 C s 97 -5.482391 4 C s 254 5.494143 10 C py 165 -5.416259 7 C s 283 4.735485 11 C py 14 4.464208 1 O s 72 -4.048101 3 O s 44 -4.000816 2 N px Vector 195 Occ=0.000000D+00 E= 9.024906D-01 MO Center= -3.4D-01, 1.0D+00, 6.4D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.447080 4 C s 281 -7.828666 11 C s 426 7.580847 16 N s 195 5.315674 8 C px 224 4.223947 9 C px 132 -4.066904 5 C py 310 -3.835845 12 N s 254 -3.546339 10 C py 194 3.490607 8 C s 39 -3.202600 2 N s Vector 196 Occ=0.000000D+00 E= 9.137575D-01 MO Center= -2.3D-01, 2.4D-01, -9.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 20.612895 11 C s 252 -13.292775 10 C s 98 -10.383025 4 C px 97 -9.643396 4 C s 546 -8.022223 23 H s 128 6.078067 5 C py 401 6.054484 15 O s 282 -5.913565 11 C px 314 5.168662 12 N s 426 4.747226 16 N s Vector 197 Occ=0.000000D+00 E= 9.197001D-01 MO Center= 7.7D-01, 3.9D-01, 9.2D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.972476 16 N s 169 -6.072865 7 C s 314 -5.449735 12 N s 165 -4.568158 7 C s 310 -4.552446 12 N s 224 4.038214 9 C px 401 -4.048175 15 O s 195 3.986424 8 C px 257 3.999706 10 C px 259 3.839159 10 C pz Vector 198 Occ=0.000000D+00 E= 9.251629D-01 MO Center= -4.5D-01, -9.5D-02, -4.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 14.904651 7 C s 194 -6.665462 8 C s 281 -5.855523 11 C s 129 5.517477 5 C pz 310 5.398726 12 N s 97 -4.477805 4 C s 168 4.205531 7 C pz 253 -4.180963 10 C px 223 3.972389 9 C s 161 -3.886691 7 C s Vector 199 Occ=0.000000D+00 E= 9.439424D-01 MO Center= 8.0D-01, -4.6D-02, 3.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.831974 9 C s 253 7.451679 10 C px 281 7.008673 11 C s 314 6.894878 12 N s 401 -6.538077 15 O s 310 -6.426688 12 N s 194 -5.636002 8 C s 224 -4.688480 9 C px 195 -4.659895 8 C px 372 -4.286020 14 O s Vector 200 Occ=0.000000D+00 E= 9.748845D-01 MO Center= -2.8D-01, -8.9D-02, -2.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 8.936312 10 C s 39 8.311977 2 N s 43 8.298290 2 N s 169 8.196789 7 C s 99 5.966619 4 C py 426 5.688115 16 N s 130 -5.318467 5 C s 253 -5.170404 10 C px 310 5.172859 12 N s 133 5.026444 5 C pz Vector 201 Occ=0.000000D+00 E= 9.767630D-01 MO Center= 7.7D-01, 1.9D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.485514 9 C s 169 -6.842270 7 C s 133 -5.300573 5 C pz 286 -4.441415 11 C px 316 -4.271433 12 N py 430 -4.192763 16 N s 258 4.118811 10 C py 199 -4.079285 8 C px 287 -3.988151 11 C py 194 -3.572901 8 C s Vector 202 Occ=0.000000D+00 E= 9.867500D-01 MO Center= -1.3D-02, -8.9D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.581349 11 C s 169 7.272728 7 C s 133 6.262786 5 C pz 254 -4.784510 10 C py 102 3.818711 4 C px 223 3.652266 9 C s 104 -3.241825 4 C pz 130 -2.933996 5 C s 165 -2.913157 7 C s 194 2.818473 8 C s Vector 203 Occ=0.000000D+00 E= 9.985675D-01 MO Center= 1.4D-01, 6.8D-02, -2.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 -4.161477 4 C px 44 3.958146 2 N px 286 3.801116 11 C px 401 -3.684942 15 O s 257 -3.636830 10 C px 223 3.593273 9 C s 287 3.309664 11 C py 103 -3.126001 4 C py 254 -2.925313 10 C py 225 2.807049 9 C py Vector 204 Occ=0.000000D+00 E= 1.003017D+00 MO Center= -7.8D-01, 1.1D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 6.858531 8 C py 201 -5.584339 8 C pz 104 4.641237 4 C pz 169 3.734295 7 C s 230 3.344039 9 C pz 314 3.289018 12 N s 229 -3.206505 9 C py 433 3.218877 16 N pz 281 -3.105021 11 C s 257 -3.017282 10 C px Vector 205 Occ=0.000000D+00 E= 1.022049D+00 MO Center= -2.7D-01, -6.0D-03, -8.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.938263 11 C s 401 6.899942 15 O s 430 -5.084563 16 N s 314 -4.993274 12 N s 196 4.348179 8 C py 426 -4.332789 16 N s 546 -4.093806 23 H s 225 -4.014696 9 C py 99 3.871986 4 C py 132 3.835288 5 C py Vector 206 Occ=0.000000D+00 E= 1.031597D+00 MO Center= -2.2D-02, -3.0D-01, -1.9D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.796161 8 C s 254 -7.247498 10 C py 430 -5.596471 16 N s 224 5.436304 9 C px 43 4.643758 2 N s 282 -4.369005 11 C px 223 4.109821 9 C s 98 -3.115341 4 C px 165 -3.118262 7 C s 126 -2.711959 5 C s Vector 207 Occ=0.000000D+00 E= 1.043632D+00 MO Center= -6.2D-02, -2.8D-01, 3.8D-03, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 18.176777 5 C s 97 -6.432281 4 C s 165 -5.480002 7 C s 194 -5.359914 8 C s 314 4.761090 12 N s 225 -4.048317 9 C py 343 -3.954006 13 O s 122 -3.865794 5 C s 132 -3.691839 5 C py 310 -3.687638 12 N s Vector 208 Occ=0.000000D+00 E= 1.050406D+00 MO Center= -1.3D-01, -7.4D-01, -1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.958732 5 C s 314 -7.039100 12 N s 43 6.614501 2 N s 430 5.628779 16 N s 194 -5.058814 8 C s 99 -4.967435 4 C py 310 3.901982 12 N s 39 -3.596790 2 N s 41 -3.156420 2 N py 14 -3.013766 1 O s Vector 209 Occ=0.000000D+00 E= 1.057782D+00 MO Center= -6.9D-01, 4.7D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -8.034424 16 N s 43 7.347614 2 N s 126 6.891294 5 C s 195 5.753576 8 C px 426 5.136216 16 N s 223 -4.854986 9 C s 39 -4.388758 2 N s 132 3.997883 5 C py 97 3.864835 4 C s 488 3.670717 18 O s Vector 210 Occ=0.000000D+00 E= 1.063714D+00 MO Center= -1.3D-01, 2.0D-01, -3.0D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.986826 8 C s 426 -10.424372 16 N s 43 7.003818 2 N s 196 6.780164 8 C py 39 -6.457220 2 N s 126 5.970446 5 C s 224 5.830136 9 C px 97 5.181559 4 C s 169 4.813998 7 C s 130 -4.491689 5 C s Vector 211 Occ=0.000000D+00 E= 1.088255D+00 MO Center= 1.1D-01, 3.9D-02, -6.2D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.898233 5 C s 224 9.686364 9 C px 194 8.975430 8 C s 196 7.735643 8 C py 169 -7.140451 7 C s 426 -6.631049 16 N s 97 -6.486298 4 C s 39 5.778428 2 N s 430 -5.572356 16 N s 254 -4.849561 10 C py Vector 212 Occ=0.000000D+00 E= 1.098636D+00 MO Center= 2.9D-01, 6.6D-02, -9.7D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -9.209592 10 C s 223 9.093997 9 C s 254 -8.226841 10 C py 225 -7.648327 9 C py 224 6.929455 9 C px 43 6.016799 2 N s 126 5.596089 5 C s 132 5.515053 5 C py 97 -5.260603 4 C s 431 5.001817 16 N px Vector 213 Occ=0.000000D+00 E= 1.119860D+00 MO Center= -7.7D-03, -9.3D-02, -7.1D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.678308 11 C s 126 -9.019797 5 C s 165 7.359029 7 C s 97 -7.223646 4 C s 39 5.522171 2 N s 194 -5.385519 8 C s 252 -5.157939 10 C s 426 5.052042 16 N s 224 -3.940371 9 C px 99 3.822588 4 C py Vector 214 Occ=0.000000D+00 E= 1.124662D+00 MO Center= 1.5D-01, 1.7D-01, -8.2D-03, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.294187 5 C s 223 8.688481 9 C s 252 -8.692073 10 C s 169 -8.335191 7 C s 43 -7.428039 2 N s 97 -6.585248 4 C s 194 -6.543170 8 C s 281 5.713409 11 C s 130 5.029899 5 C s 99 -4.573419 4 C py Vector 215 Occ=0.000000D+00 E= 1.140097D+00 MO Center= -1.6D-01, 3.7D-01, -1.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 16.846351 9 C s 126 -13.017319 5 C s 252 -12.899322 10 C s 97 -9.960331 4 C s 253 9.256473 10 C px 225 -8.329119 9 C py 281 7.873815 11 C s 282 -7.462333 11 C px 254 -7.090921 10 C py 310 -5.527812 12 N s Vector 216 Occ=0.000000D+00 E= 1.154835D+00 MO Center= -2.3D-01, 1.0D-01, -2.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -11.978295 8 C s 126 11.189101 5 C s 43 -5.557679 2 N s 127 5.002810 5 C px 99 -4.617984 4 C py 223 4.420261 9 C s 430 -4.426619 16 N s 131 4.224914 5 C px 281 3.670860 11 C s 224 -3.618914 9 C px Vector 217 Occ=0.000000D+00 E= 1.163159D+00 MO Center= 8.8D-01, 2.3D-01, 1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.046124 5 C s 194 -7.656848 8 C s 196 7.111311 8 C py 252 -5.769193 10 C s 97 -5.600276 4 C s 127 4.838808 5 C px 281 4.813773 11 C s 401 4.250720 15 O s 426 -3.898849 16 N s 372 3.806163 14 O s Vector 218 Occ=0.000000D+00 E= 1.167676D+00 MO Center= 1.1D+00, -2.0D-01, 1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.734594 5 C s 43 -5.625191 2 N s 283 4.632742 11 C py 281 4.541843 11 C s 253 4.164762 10 C px 343 -4.026649 13 O s 426 -3.916460 16 N s 254 3.885996 10 C py 224 -3.800036 9 C px 401 3.724633 15 O s Vector 219 Occ=0.000000D+00 E= 1.178455D+00 MO Center= -1.7D-01, 4.2D-01, -4.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 13.334148 10 C s 223 -11.464358 9 C s 97 7.471803 4 C s 281 -7.105067 11 C s 225 7.048000 9 C py 253 -6.219345 10 C px 126 -6.001311 5 C s 165 -5.036077 7 C s 196 -4.836496 8 C py 401 -4.377487 15 O s Vector 220 Occ=0.000000D+00 E= 1.182398D+00 MO Center= 6.1D-02, -6.1D-01, -1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.267647 9 C s 165 10.575748 7 C s 194 -10.322545 8 C s 169 8.910504 7 C s 252 -8.301504 10 C s 281 7.772124 11 C s 43 5.879251 2 N s 133 5.636118 5 C pz 253 5.141001 10 C px 225 -4.952043 9 C py Vector 221 Occ=0.000000D+00 E= 1.189898D+00 MO Center= -8.5D-01, -2.3D-01, -2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.752157 5 C s 223 7.494144 9 C s 281 7.516231 11 C s 97 -6.997532 4 C s 132 -6.298607 5 C py 426 -5.520332 16 N s 252 -5.267639 10 C s 99 -4.812653 4 C py 283 4.709694 11 C py 39 3.719764 2 N s Vector 222 Occ=0.000000D+00 E= 1.196576D+00 MO Center= -4.6D-01, 2.9D-01, -2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -10.811768 10 C s 126 10.344728 5 C s 281 8.608186 11 C s 223 8.514048 9 C s 426 -8.341336 16 N s 97 -6.344006 4 C s 39 -6.153395 2 N s 459 6.157306 17 O s 127 5.668613 5 C px 196 4.884843 8 C py Vector 223 Occ=0.000000D+00 E= 1.200250D+00 MO Center= 1.1D+00, 3.5D-01, 8.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.364083 9 C s 252 -12.109079 10 C s 126 11.456200 5 C s 97 -10.087444 4 C s 194 -9.056321 8 C s 281 8.167473 11 C s 253 6.789107 10 C px 225 -6.025106 9 C py 282 -3.991246 11 C px 230 3.567085 9 C pz Vector 224 Occ=0.000000D+00 E= 1.205765D+00 MO Center= 3.0D-01, 2.9D-01, 1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.529890 16 N s 281 8.591878 11 C s 126 7.623057 5 C s 488 -5.820297 18 O s 257 5.657092 10 C px 252 -5.248562 10 C s 97 -5.055015 4 C s 223 4.722043 9 C s 459 -4.409604 17 O s 199 4.188260 8 C px Vector 225 Occ=0.000000D+00 E= 1.209924D+00 MO Center= -6.3D-01, -1.3D+00, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.199118 5 C s 169 -5.623489 7 C s 281 -5.612526 11 C s 165 -3.287024 7 C s 252 3.194998 10 C s 430 -3.188895 16 N s 132 2.934852 5 C py 426 2.865484 16 N s 97 -2.772710 4 C s 130 2.730876 5 C s Vector 226 Occ=0.000000D+00 E= 1.219493D+00 MO Center= 3.4D-01, 8.4D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 9.148488 8 C px 257 -6.827653 10 C px 426 6.839987 16 N s 224 6.163117 9 C px 223 -5.978877 9 C s 314 5.355195 12 N s 401 -4.730953 15 O s 98 -4.686360 4 C px 169 -4.707256 7 C s 97 -4.560026 4 C s Vector 227 Occ=0.000000D+00 E= 1.220324D+00 MO Center= -4.2D-01, -1.4D+00, -3.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.176767 5 C s 39 -7.783725 2 N s 99 -6.685089 4 C py 132 6.131610 5 C py 281 5.457737 11 C s 97 -5.300435 4 C s 257 4.884694 10 C px 102 3.626856 4 C px 127 3.434407 5 C px 286 -3.281270 11 C px Vector 228 Occ=0.000000D+00 E= 1.232558D+00 MO Center= -4.4D-01, 2.8D-01, -3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.166072 8 C s 43 -8.203771 2 N s 281 -5.482341 11 C s 224 5.199787 9 C px 72 5.064828 3 O s 195 4.941184 8 C px 430 4.605184 16 N s 254 -4.088855 10 C py 252 4.014708 10 C s 165 3.958523 7 C s Vector 229 Occ=0.000000D+00 E= 1.237151D+00 MO Center= 9.7D-02, 9.0D-02, 1.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.278491 11 C s 223 6.773266 9 C s 372 6.699072 14 O s 195 -5.653152 8 C px 314 -5.458456 12 N s 430 -5.472396 16 N s 426 -4.964288 16 N s 165 4.611505 7 C s 43 -4.391516 2 N s 97 3.847811 4 C s Vector 230 Occ=0.000000D+00 E= 1.242754D+00 MO Center= 5.7D-01, 3.3D-01, 2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.753786 12 N s 169 10.077646 7 C s 257 -9.273254 10 C px 43 -7.194583 2 N s 165 7.142733 7 C s 430 6.923626 16 N s 133 5.648958 5 C pz 372 -5.602928 14 O s 228 5.512517 9 C px 103 -5.389673 4 C py Vector 231 Occ=0.000000D+00 E= 1.249629D+00 MO Center= 2.0D-01, 2.7D-01, 9.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.957821 11 C s 99 -7.077628 4 C py 223 -6.986949 9 C s 283 6.551100 11 C py 39 -6.438374 2 N s 126 6.046719 5 C s 254 4.863696 10 C py 426 4.012122 16 N s 314 -3.461118 12 N s 368 -3.408709 14 O s Vector 232 Occ=0.000000D+00 E= 1.253119D+00 MO Center= -2.8D-01, 3.9D-01, -1.8D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 -4.262110 13 O s 200 3.992431 8 C py 430 -3.769644 16 N s 459 3.301787 17 O s 372 2.922797 14 O s 432 -2.665657 16 N py 104 2.416539 4 C pz 72 2.354282 3 O s 317 -2.255712 12 N pz 14 -2.106002 1 O s Vector 233 Occ=0.000000D+00 E= 1.259205D+00 MO Center= 4.1D-01, -4.7D-01, 8.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.697013 10 C s 14 5.460760 1 O s 126 -4.465769 5 C s 281 -4.315993 11 C s 39 4.265684 2 N s 72 -4.148648 3 O s 97 -4.158225 4 C s 283 -4.114387 11 C py 343 3.698730 13 O s 44 -3.087159 2 N px Vector 234 Occ=0.000000D+00 E= 1.264857D+00 MO Center= -1.3D-01, -3.2D-02, 2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 9.470277 18 O s 252 8.280657 10 C s 431 6.554857 16 N px 72 -6.280003 3 O s 43 6.112696 2 N s 126 -5.675067 5 C s 169 5.233897 7 C s 44 -4.840375 2 N px 430 -4.451509 16 N s 459 -4.439765 17 O s Vector 235 Occ=0.000000D+00 E= 1.272389D+00 MO Center= 1.7D-02, -1.7D-02, -1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -6.958831 8 C s 314 -6.988594 12 N s 14 6.789224 1 O s 97 6.099577 4 C s 254 5.561630 10 C py 126 -5.354116 5 C s 72 -5.001665 3 O s 426 4.723023 16 N s 223 -4.670584 9 C s 39 -4.561088 2 N s Vector 236 Occ=0.000000D+00 E= 1.276203D+00 MO Center= 7.8D-01, 1.1D-01, 1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.353526 16 N s 372 6.916214 14 O s 223 6.522758 9 C s 194 -5.795956 8 C s 459 -5.701773 17 O s 97 5.598144 4 C s 200 -5.476552 8 C py 14 5.064631 1 O s 224 -5.069223 9 C px 132 4.950062 5 C py Vector 237 Occ=0.000000D+00 E= 1.283026D+00 MO Center= -7.0D-01, -4.4D-01, -4.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.269180 8 C s 72 -7.322426 3 O s 223 -5.878810 9 C s 431 -5.178934 16 N px 44 -5.124320 2 N px 488 -5.110058 18 O s 314 -4.853799 12 N s 14 4.772461 1 O s 257 4.753528 10 C px 397 4.760268 15 O s Vector 238 Occ=0.000000D+00 E= 1.286545D+00 MO Center= -3.5D-01, -1.6D-02, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 10.782324 10 C s 43 10.389633 2 N s 169 8.295542 7 C s 281 -8.157959 11 C s 459 8.088740 17 O s 39 7.884770 2 N s 14 -7.735111 1 O s 426 -6.045986 16 N s 488 -5.324855 18 O s 132 -5.211972 5 C py Vector 239 Occ=0.000000D+00 E= 1.288689D+00 MO Center= 1.9D-01, -8.1D-01, 6.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -9.507123 7 C s 126 9.453658 5 C s 252 9.000414 10 C s 97 -7.256827 4 C s 43 -6.876430 2 N s 194 -6.568115 8 C s 130 4.983056 5 C s 430 -4.921443 16 N s 133 -4.366876 5 C pz 102 -4.002802 4 C px Vector 240 Occ=0.000000D+00 E= 1.297559D+00 MO Center= -4.9D-02, 7.4D-02, 7.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.643832 12 N s 343 -7.615978 13 O s 281 -7.543535 11 C s 169 7.266791 7 C s 252 5.089828 10 C s 257 -4.999943 10 C px 130 -4.603103 5 C s 133 4.335038 5 C pz 430 4.337117 16 N s 259 -4.185237 10 C pz Vector 241 Occ=0.000000D+00 E= 1.305395D+00 MO Center= 4.2D-02, -2.0D-01, -1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 8.331585 10 C s 314 -8.170503 12 N s 343 8.022459 13 O s 14 -6.072834 1 O s 43 5.669128 2 N s 165 -4.246511 7 C s 257 3.992138 10 C px 72 3.798317 3 O s 200 -3.573139 8 C py 44 3.517846 2 N px Vector 242 Occ=0.000000D+00 E= 1.311585D+00 MO Center= 1.1D+00, 2.2D-02, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 10.835429 14 O s 126 -8.351925 5 C s 194 8.283879 8 C s 343 -7.073373 13 O s 317 -5.808615 12 N pz 314 -5.138937 12 N s 426 -4.682129 16 N s 316 4.544156 12 N py 430 -4.457234 16 N s 97 4.282515 4 C s Vector 243 Occ=0.000000D+00 E= 1.314872D+00 MO Center= -9.3D-02, 5.4D-01, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 11.173838 10 C s 459 9.074049 17 O s 488 -8.739702 18 O s 126 -8.152813 5 C s 431 -7.317321 16 N px 225 4.422164 9 C py 432 -4.297039 16 N py 228 -3.935990 9 C px 97 -3.671259 4 C s 43 3.456661 2 N s Vector 244 Occ=0.000000D+00 E= 1.323840D+00 MO Center= 5.5D-01, -2.3D-01, 8.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 17.655870 12 N s 257 -11.778978 10 C px 252 -8.325106 10 C s 372 -6.113719 14 O s 343 -5.401764 13 O s 43 5.129359 2 N s 225 -4.360610 9 C py 259 -4.347143 10 C pz 368 4.283663 14 O s 315 4.115793 12 N px Vector 245 Occ=0.000000D+00 E= 1.327401D+00 MO Center= -1.2D-01, 5.4D-01, -7.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.416190 9 C s 194 -11.311001 8 C s 169 -10.655967 7 C s 97 -8.611168 4 C s 165 -7.919248 7 C s 397 -7.809251 15 O s 126 6.258394 5 C s 372 5.764489 14 O s 133 -5.573900 5 C pz 343 -4.886383 13 O s Vector 246 Occ=0.000000D+00 E= 1.335925D+00 MO Center= 8.3D-02, -2.8D-01, -4.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 10.556968 17 O s 343 -9.419252 13 O s 252 8.769354 10 C s 169 -8.641813 7 C s 43 -7.823389 2 N s 430 -7.318915 16 N s 223 -6.941939 9 C s 126 6.814739 5 C s 488 -6.053754 18 O s 97 5.981355 4 C s Vector 247 Occ=0.000000D+00 E= 1.346514D+00 MO Center= 1.4D-01, -2.3D-01, -2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.446703 11 C s 314 -9.856517 12 N s 43 -9.672186 2 N s 169 6.347847 7 C s 372 5.904040 14 O s 397 5.574592 15 O s 14 5.257191 1 O s 253 5.110912 10 C px 283 5.041137 11 C py 257 4.894579 10 C px Vector 248 Occ=0.000000D+00 E= 1.347582D+00 MO Center= 6.6D-01, 3.5D-01, 2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 12.334283 13 O s 97 11.801671 4 C s 126 -9.148919 5 C s 224 -7.871279 9 C px 252 7.302298 10 C s 372 -7.331068 14 O s 314 -6.893006 12 N s 195 -6.569671 8 C px 430 6.597679 16 N s 194 -6.283783 8 C s Vector 249 Occ=0.000000D+00 E= 1.356196D+00 MO Center= 1.3D-01, -5.8D-01, 1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 17.344156 11 C s 223 12.616507 9 C s 72 9.540304 3 O s 169 9.008934 7 C s 252 -8.916951 10 C s 97 -7.354608 4 C s 314 6.088686 12 N s 43 -5.931172 2 N s 488 5.510523 18 O s 194 -5.371859 8 C s Vector 250 Occ=0.000000D+00 E= 1.367699D+00 MO Center= -1.0D-01, -8.2D-01, -2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.307872 11 C s 14 -11.548075 1 O s 314 -9.873181 12 N s 72 9.606849 3 O s 98 -9.239736 4 C px 372 8.795835 14 O s 194 -8.541304 8 C s 44 8.392147 2 N px 45 -7.374658 2 N py 126 -7.315761 5 C s Vector 251 Occ=0.000000D+00 E= 1.372289D+00 MO Center= -3.2D-01, 3.9D-01, -6.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 15.482646 11 C s 43 -12.759130 2 N s 126 9.892371 5 C s 430 9.473522 16 N s 194 -8.499545 8 C s 314 -8.337335 12 N s 488 -7.499149 18 O s 72 7.339202 3 O s 257 7.257618 10 C px 169 -7.168479 7 C s Vector 252 Occ=0.000000D+00 E= 1.380122D+00 MO Center= -5.9D-01, 1.9D-01, -3.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 23.202926 16 N s 43 14.130716 2 N s 169 13.418265 7 C s 14 -9.566200 1 O s 459 -9.443753 17 O s 488 -8.079948 18 O s 199 7.433047 8 C px 372 7.405330 14 O s 130 -7.322918 5 C s 133 6.082280 5 C pz Vector 253 Occ=0.000000D+00 E= 1.384079D+00 MO Center= -5.6D-01, -1.3D-02, -3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.892662 4 C s 281 -7.946849 11 C s 343 6.688795 13 O s 126 -6.500764 5 C s 314 -6.028053 12 N s 132 5.310960 5 C py 257 5.270205 10 C px 200 -4.869211 8 C py 432 4.671832 16 N py 196 -4.615932 8 C py Vector 254 Occ=0.000000D+00 E= 1.396975D+00 MO Center= 3.8D-01, 4.7D-01, 3.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.658986 8 C s 430 -7.679430 16 N s 223 7.017814 9 C s 252 7.036602 10 C s 225 5.444424 9 C py 253 -5.387998 10 C px 343 5.396269 13 O s 488 4.931491 18 O s 165 -4.905399 7 C s 401 -4.840197 15 O s Vector 255 Occ=0.000000D+00 E= 1.403892D+00 MO Center= -5.3D-02, 5.5D-01, 1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.870055 2 N s 314 -9.187122 12 N s 194 8.337764 8 C s 169 7.984946 7 C s 254 -5.998866 10 C py 281 -5.988828 11 C s 133 5.722283 5 C pz 372 5.663770 14 O s 223 4.927197 9 C s 484 -4.900924 18 O s Vector 256 Occ=0.000000D+00 E= 1.417559D+00 MO Center= -4.4D-01, 2.4D-01, -3.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 12.712819 16 N s 459 -12.440365 17 O s 72 -10.083254 3 O s 14 9.488870 1 O s 223 -9.179063 9 C s 252 9.029000 10 C s 44 -7.613362 2 N px 225 7.564656 9 C py 455 6.306672 17 O s 132 5.706662 5 C py Vector 257 Occ=0.000000D+00 E= 1.418182D+00 MO Center= -5.1D-01, 4.1D-01, -2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 15.544643 18 O s 97 -11.177276 4 C s 252 -10.702686 10 C s 431 10.146442 16 N px 459 -9.605422 17 O s 281 9.294666 11 C s 430 -9.059079 16 N s 43 6.938287 2 N s 432 5.909353 16 N py 14 -5.795067 1 O s Vector 258 Occ=0.000000D+00 E= 1.428811D+00 MO Center= -5.9D-01, 6.1D-02, -3.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 16.020478 8 C s 223 -12.796628 9 C s 126 -11.232673 5 C s 488 -10.113870 18 O s 281 -9.378645 11 C s 431 -9.192483 16 N px 459 7.413208 17 O s 252 7.139841 10 C s 225 7.062092 9 C py 97 6.915546 4 C s Vector 259 Occ=0.000000D+00 E= 1.441970D+00 MO Center= -6.5D-01, -2.7D-02, -6.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.926024 4 C s 43 -9.722319 2 N s 126 -8.573455 5 C s 488 7.143202 18 O s 169 -6.152637 7 C s 430 -5.506654 16 N s 165 -5.248438 7 C s 426 4.587537 16 N s 397 -4.543640 15 O s 484 -4.452117 18 O s Vector 260 Occ=0.000000D+00 E= 1.443190D+00 MO Center= -1.0D+00, -7.1D-01, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.284204 2 N s 430 -16.600775 16 N s 72 -15.717018 3 O s 97 -10.482297 4 C s 44 -9.492693 2 N px 459 9.534115 17 O s 126 8.969718 5 C s 102 7.340684 4 C px 223 7.180041 9 C s 286 -6.770570 11 C px Vector 261 Occ=0.000000D+00 E= 1.454273D+00 MO Center= -5.5D-01, -6.3D-02, -5.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.667549 7 C s 252 -10.259097 10 C s 165 9.343940 7 C s 281 7.345587 11 C s 126 7.308736 5 C s 97 -6.595168 4 C s 130 -6.359956 5 C s 397 -5.535456 15 O s 133 5.330522 5 C pz 488 -5.174733 18 O s Vector 262 Occ=0.000000D+00 E= 1.462506D+00 MO Center= 3.5D-01, -2.3D-01, -8.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.196287 4 C s 281 -8.261892 11 C s 194 7.967047 8 C s 195 7.055713 8 C px 430 -6.286078 16 N s 426 5.752224 16 N s 459 5.780146 17 O s 343 -5.563682 13 O s 314 5.465166 12 N s 339 5.465294 13 O s Vector 263 Occ=0.000000D+00 E= 1.465420D+00 MO Center= -7.2D-01, 2.6D-01, -8.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.747879 7 C s 165 11.733225 7 C s 97 9.103334 4 C s 430 8.782326 16 N s 194 -8.273418 8 C s 281 -8.032685 11 C s 459 -7.672844 17 O s 133 7.270110 5 C pz 252 5.850766 10 C s 126 -5.599006 5 C s Vector 264 Occ=0.000000D+00 E= 1.467832D+00 MO Center= -4.8D-01, -7.3D-02, -5.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 17.809283 8 C s 126 -13.582762 5 C s 97 12.818448 4 C s 169 11.869414 7 C s 223 -9.469011 9 C s 281 -9.022889 11 C s 488 7.750458 18 O s 314 7.375867 12 N s 252 7.302462 10 C s 372 -6.628785 14 O s Vector 265 Occ=0.000000D+00 E= 1.483893D+00 MO Center= -1.5D-01, 4.4D-01, -2.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.836978 5 C s 169 -10.527638 7 C s 194 -10.107180 8 C s 281 -9.413983 11 C s 254 -7.478431 10 C py 224 6.347668 9 C px 130 5.399686 5 C s 133 -4.999052 5 C pz 195 4.418285 8 C px 200 -4.303618 8 C py Vector 266 Occ=0.000000D+00 E= 1.492131D+00 MO Center= -6.7D-01, -1.1D+00, -4.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 14.856270 3 O s 44 13.787246 2 N px 14 -12.793242 1 O s 257 -8.871464 10 C px 68 -8.282219 3 O s 102 -7.623020 4 C px 286 7.583859 11 C px 10 6.589017 1 O s 281 -6.193527 11 C s 165 -6.145207 7 C s Vector 267 Occ=0.000000D+00 E= 1.506389D+00 MO Center= 1.4D-01, -1.2D-01, -3.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 23.691254 4 C s 223 -20.008391 9 C s 252 18.508198 10 C s 281 -17.609960 11 C s 282 12.498929 11 C px 98 9.783203 4 C px 225 9.076656 9 C py 254 8.795511 10 C py 253 -7.906586 10 C px 194 6.958977 8 C s Vector 268 Occ=0.000000D+00 E= 1.512008D+00 MO Center= -1.4D-01, -2.2D-01, -2.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.211931 5 C s 97 -10.024884 4 C s 169 -9.462628 7 C s 223 -8.471748 9 C s 194 8.037195 8 C s 195 7.977900 8 C px 224 7.686032 9 C px 430 -6.959818 16 N s 488 5.279764 18 O s 197 5.040547 8 C pz Vector 269 Occ=0.000000D+00 E= 1.514360D+00 MO Center= -7.2D-01, 2.4D-01, -7.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.759991 5 C s 98 9.732095 4 C px 165 9.307014 7 C s 223 -8.987193 9 C s 252 8.528642 10 C s 281 -8.446118 11 C s 282 5.655043 11 C px 43 5.548786 2 N s 100 5.384950 4 C pz 127 5.401871 5 C px Vector 270 Occ=0.000000D+00 E= 1.523441D+00 MO Center= -4.3D-01, 2.7D-01, -6.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.403237 7 C s 430 11.832417 16 N s 43 8.745532 2 N s 459 -8.693099 17 O s 199 7.313504 8 C px 130 -7.056129 5 C s 102 6.226178 4 C px 281 5.215946 11 C s 133 4.820994 5 C pz 165 4.723173 7 C s Vector 271 Occ=0.000000D+00 E= 1.534402D+00 MO Center= 2.2D-01, -1.7D-01, -5.3D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.355547 12 N s 169 6.090720 7 C s 223 -5.930059 9 C s 43 5.818159 2 N s 165 5.264588 7 C s 126 4.844047 5 C s 253 -4.158143 10 C px 339 3.371363 13 O s 130 -3.249516 5 C s 459 3.159371 17 O s Vector 272 Occ=0.000000D+00 E= 1.536896D+00 MO Center= -9.8D-02, -1.6D-02, -2.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 19.467565 9 C s 252 -10.808068 10 C s 194 -7.480373 8 C s 488 -5.745075 18 O s 253 5.538295 10 C px 126 5.382008 5 C s 68 -5.308371 3 O s 72 5.188692 3 O s 132 -5.093666 5 C py 484 4.935099 18 O s Vector 273 Occ=0.000000D+00 E= 1.552957D+00 MO Center= -2.9D-01, 4.8D-01, -5.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -11.776445 9 C s 126 11.285504 5 C s 195 10.181601 8 C px 43 8.516941 2 N s 169 7.441151 7 C s 97 -6.747458 4 C s 224 5.984064 9 C px 14 -5.815696 1 O s 197 5.687565 8 C pz 459 -5.679497 17 O s Vector 274 Occ=0.000000D+00 E= 1.558769D+00 MO Center= 3.3D-01, -2.5D-01, -1.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 23.263541 10 C s 126 -16.494463 5 C s 281 -13.300313 11 C s 223 -11.118063 9 C s 194 10.552230 8 C s 97 9.932988 4 C s 195 6.836549 8 C px 283 -6.843813 11 C py 254 -6.689466 10 C py 426 6.110156 16 N s Vector 275 Occ=0.000000D+00 E= 1.573012D+00 MO Center= -1.1D-01, 3.1D-01, -2.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 17.357972 8 C s 126 -10.890950 5 C s 281 9.284339 11 C s 430 -6.535486 16 N s 196 -6.142827 8 C py 97 -4.451391 4 C s 127 -3.942527 5 C px 190 -3.333200 8 C s 427 3.301089 16 N px 314 -3.160575 12 N s Vector 276 Occ=0.000000D+00 E= 1.588669D+00 MO Center= 3.8D-01, 4.7D-01, 1.4D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.878620 5 C s 169 -14.288311 7 C s 223 -9.949442 9 C s 43 -9.391413 2 N s 130 8.276980 5 C s 430 -6.471567 16 N s 196 6.238649 8 C py 195 5.670469 8 C px 102 -5.331954 4 C px 488 5.304089 18 O s Vector 277 Occ=0.000000D+00 E= 1.595044D+00 MO Center= -7.4D-01, -3.7D-02, -4.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 23.708449 5 C s 194 -11.460609 8 C s 97 -11.339131 4 C s 223 11.086611 9 C s 252 -10.987228 10 C s 281 9.094094 11 C s 99 -7.532589 4 C py 196 5.693330 8 C py 169 -5.223269 7 C s 225 -5.028839 9 C py Vector 278 Occ=0.000000D+00 E= 1.611831D+00 MO Center= -1.2D-01, -3.1D-01, -2.1D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 16.870038 11 C s 252 -10.496794 10 C s 97 -9.500239 4 C s 169 -8.584618 7 C s 126 7.842160 5 C s 165 -5.425397 7 C s 427 -4.982962 16 N px 98 -4.580931 4 C px 484 -4.581620 18 O s 130 4.354169 5 C s Vector 279 Occ=0.000000D+00 E= 1.616580D+00 MO Center= -5.8D-01, 1.5D-01, -4.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 23.612272 8 C s 223 -17.941858 9 C s 252 17.819641 10 C s 126 -15.699731 5 C s 43 8.221877 2 N s 397 -7.099675 15 O s 224 6.924294 9 C px 169 6.806583 7 C s 225 6.403354 9 C py 196 -4.981298 8 C py Vector 280 Occ=0.000000D+00 E= 1.620232D+00 MO Center= -5.3D-01, 7.9D-02, -4.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 20.480451 5 C s 97 -12.194389 4 C s 99 -11.778028 4 C py 165 11.447928 7 C s 194 -10.525653 8 C s 283 8.761676 11 C py 281 8.634178 11 C s 127 8.424903 5 C px 223 -8.255720 9 C s 129 8.005444 5 C pz Vector 281 Occ=0.000000D+00 E= 1.626044D+00 MO Center= -7.4D-01, 2.8D-01, -8.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.134036 7 C s 281 -10.126381 11 C s 126 -10.011638 5 C s 430 7.825484 16 N s 130 -7.325140 5 C s 254 -6.255099 10 C py 165 6.112729 7 C s 97 5.527122 4 C s 133 5.372348 5 C pz 223 5.000361 9 C s Vector 282 Occ=0.000000D+00 E= 1.651335D+00 MO Center= -2.2D-01, 1.9D-01, -2.3D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 17.072327 11 C s 254 11.668796 10 C py 223 -11.413245 9 C s 126 -9.625881 5 C s 225 6.799588 9 C py 196 -6.311377 8 C py 426 5.239418 16 N s 283 5.134936 11 C py 194 4.905644 8 C s 224 -4.782249 9 C px Vector 283 Occ=0.000000D+00 E= 1.661123D+00 MO Center= -6.9D-01, -6.6D-01, -4.6D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 18.578954 11 C s 252 -11.710483 10 C s 97 -9.635315 4 C s 126 6.716579 5 C s 98 -5.500442 4 C px 195 5.109305 8 C px 128 4.158236 5 C py 253 4.048467 10 C px 310 -3.597920 12 N s 283 3.509911 11 C py Vector 284 Occ=0.000000D+00 E= 1.664882D+00 MO Center= -3.1D-01, -3.9D-01, -3.9D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.524693 4 C s 194 8.428045 8 C s 223 -7.546734 9 C s 39 -5.966758 2 N s 165 -5.526359 7 C s 43 -5.184768 2 N s 430 -4.816294 16 N s 169 -4.385482 7 C s 310 -3.807810 12 N s 254 3.583207 10 C py Vector 285 Occ=0.000000D+00 E= 1.675313D+00 MO Center= -4.6D-01, -2.9D-01, -9.7D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.252393 7 C s 252 -7.273779 10 C s 165 7.002262 7 C s 97 6.725865 4 C s 43 -6.267467 2 N s 196 6.230230 8 C py 126 5.870642 5 C s 225 -4.448074 9 C py 430 -4.254924 16 N s 283 3.778845 11 C py Vector 286 Occ=0.000000D+00 E= 1.684174D+00 MO Center= 4.8D-01, -6.3D-01, 1.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 18.372040 5 C s 194 -5.942163 8 C s 97 5.621564 4 C s 169 5.307624 7 C s 122 -4.850788 5 C s 196 4.557171 8 C py 282 4.559041 11 C px 430 4.037574 16 N s 39 -3.946363 2 N s 484 -3.693314 18 O s Vector 287 Occ=0.000000D+00 E= 1.698447D+00 MO Center= -4.8D-01, 8.1D-02, -5.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.281026 5 C s 281 -7.432330 11 C s 254 -4.965726 10 C py 122 -4.577076 5 C s 97 -4.488805 4 C s 128 4.357505 5 C py 224 4.112995 9 C px 223 -4.017096 9 C s 169 -3.643898 7 C s 195 3.515148 8 C px Vector 288 Occ=0.000000D+00 E= 1.712680D+00 MO Center= -7.3D-02, -6.0D-01, -4.2D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.051770 5 C s 426 -7.352740 16 N s 196 5.488490 8 C py 225 -5.021620 9 C py 224 4.653980 9 C px 254 -4.639294 10 C py 194 4.577148 8 C s 98 4.309552 4 C px 281 -4.285636 11 C s 148 -3.435524 6 H s Vector 289 Occ=0.000000D+00 E= 1.716706D+00 MO Center= -6.5D-01, -5.2D-01, -5.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.167571 11 C s 97 -6.917703 4 C s 98 -6.184417 4 C px 194 -6.141769 8 C s 169 5.183558 7 C s 127 4.177505 5 C px 128 4.132867 5 C py 252 -4.144306 10 C s 165 4.071176 7 C s 126 -3.862090 5 C s Vector 290 Occ=0.000000D+00 E= 1.723090D+00 MO Center= 4.9D-01, -2.5D-01, 1.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.165892 5 C s 223 11.926976 9 C s 194 -11.271426 8 C s 252 -10.252661 10 C s 97 -7.519544 4 C s 310 -5.835379 12 N s 283 4.617069 11 C py 253 4.337446 10 C px 98 4.096366 4 C px 165 3.930393 7 C s Vector 291 Occ=0.000000D+00 E= 1.737762D+00 MO Center= -4.5D-01, -1.1D-01, -2.8D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 18.028294 9 C s 225 -12.399231 9 C py 252 -11.888679 10 C s 426 -10.351119 16 N s 196 8.007765 8 C py 194 -7.396129 8 C s 397 7.055554 15 O s 253 6.858201 10 C px 195 -5.828104 8 C px 254 -5.480301 10 C py Vector 292 Occ=0.000000D+00 E= 1.761474D+00 MO Center= -2.7D-01, -2.7D-01, -5.6D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 14.232624 10 C s 283 -8.820120 11 C py 281 -8.073413 11 C s 254 -7.104748 10 C py 98 -6.969584 4 C px 97 6.661341 4 C s 99 5.904884 4 C py 194 5.919048 8 C s 126 -5.557121 5 C s 282 -5.180577 11 C px Vector 293 Occ=0.000000D+00 E= 1.770715D+00 MO Center= 7.8D-01, 6.4D-01, 3.9D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.784175 9 C s 126 9.279501 5 C s 169 -7.339235 7 C s 225 -6.382701 9 C py 196 6.178576 8 C py 194 -4.896912 8 C s 427 -4.470220 16 N px 281 -4.298478 11 C s 165 -4.172848 7 C s 254 -3.707174 10 C py Vector 294 Occ=0.000000D+00 E= 1.778761D+00 MO Center= 1.7D-01, -5.5D-01, -3.1D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 9.263198 9 C px 223 -8.091480 9 C s 281 -7.470148 11 C s 195 7.294862 8 C px 194 6.320778 8 C s 254 -5.844779 10 C py 310 5.737391 12 N s 253 -5.105063 10 C px 39 -5.073495 2 N s 97 4.683547 4 C s Vector 295 Occ=0.000000D+00 E= 1.791431D+00 MO Center= -1.6D-01, -1.7D-01, -4.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -11.954091 8 C s 126 11.547773 5 C s 223 11.146733 9 C s 225 -9.168354 9 C py 253 8.802620 10 C px 196 8.563522 8 C py 310 -7.633024 12 N s 397 6.133018 15 O s 252 -5.316206 10 C s 281 4.782424 11 C s Vector 296 Occ=0.000000D+00 E= 1.807498D+00 MO Center= -1.2D+00, -1.1D-01, -7.8D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.180424 5 C s 131 6.641052 5 C px 223 -5.143007 9 C s 281 -4.954228 11 C s 169 4.660980 7 C s 127 3.944953 5 C px 122 -3.833943 5 C s 148 3.475659 6 H s 149 3.010037 6 H s 194 2.888334 8 C s Vector 297 Occ=0.000000D+00 E= 1.814747D+00 MO Center= 1.8D-01, 9.1D-02, -1.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.449830 9 C s 195 -9.898007 8 C px 126 9.356223 5 C s 310 -9.011158 12 N s 224 -8.534356 9 C px 97 -7.837444 4 C s 253 7.251492 10 C px 281 6.843789 11 C s 194 -5.882346 8 C s 252 -5.006415 10 C s Vector 298 Occ=0.000000D+00 E= 1.829159D+00 MO Center= 6.1D-01, 1.7D-01, 3.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.622511 5 C s 97 -7.674826 4 C s 430 -6.237589 16 N s 196 6.034517 8 C py 194 5.919522 8 C s 224 5.476909 9 C px 252 -3.890751 10 C s 165 -3.724292 7 C s 426 -3.477673 16 N s 427 -3.458547 16 N px Vector 299 Occ=0.000000D+00 E= 1.834011D+00 MO Center= -2.9D-02, 5.4D-02, -1.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.118683 2 N s 281 -5.778477 11 C s 126 -5.737475 5 C s 99 4.426021 4 C py 98 4.057336 4 C px 430 -3.771543 16 N s 252 -3.670829 10 C s 310 2.977424 12 N s 127 -2.927105 5 C px 311 -2.849525 12 N px Vector 300 Occ=0.000000D+00 E= 1.859851D+00 MO Center= -7.1D-01, -2.0D-01, -7.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 13.964654 7 C s 126 -9.135625 5 C s 161 -6.047239 7 C s 169 4.581234 7 C s 182 -4.489732 7 C dyy 43 4.399883 2 N s 97 -4.236167 4 C s 179 -4.165504 7 C dxx 223 4.087032 9 C s 122 3.992319 5 C s Vector 301 Occ=0.000000D+00 E= 1.875037D+00 MO Center= -1.0D-01, -7.6D-01, -2.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.097999 5 C s 223 -8.153753 9 C s 165 -8.048460 7 C s 252 7.716323 10 C s 194 4.679819 8 C s 122 -4.481504 5 C s 97 4.268221 4 C s 281 -3.392067 11 C s 225 3.340904 9 C py 140 -3.185487 5 C dxx Vector 302 Occ=0.000000D+00 E= 1.901026D+00 MO Center= 1.3D-01, 5.0D-01, 2.9D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.396963 9 C s 195 -6.203296 8 C px 126 5.862625 5 C s 194 -4.705322 8 C s 165 -4.085869 7 C s 426 -3.352544 16 N s 224 -3.301248 9 C px 225 -3.133532 9 C py 128 -2.910816 5 C py 127 2.780216 5 C px Vector 303 Occ=0.000000D+00 E= 1.919981D+00 MO Center= 8.1D-01, 6.0D-02, 4.5D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.290938 12 N s 426 -5.005512 16 N s 253 -4.071656 10 C px 165 3.823201 7 C s 428 3.641873 16 N py 39 -3.384873 2 N s 196 3.400427 8 C py 41 -2.945017 2 N py 130 -2.817285 5 C s 427 -2.742328 16 N px Vector 304 Occ=0.000000D+00 E= 1.928929D+00 MO Center= 1.3D+00, 8.3D-02, 4.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.734283 5 C s 310 -5.744112 12 N s 195 4.923483 8 C px 426 4.777171 16 N s 165 -4.307379 7 C s 223 -3.895073 9 C s 225 3.299765 9 C py 428 -3.131476 16 N py 196 -3.087722 8 C py 281 -3.091158 11 C s Vector 305 Occ=0.000000D+00 E= 1.953991D+00 MO Center= 5.8D-01, -1.6D-01, 9.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.034034 11 C s 252 -7.920593 10 C s 223 6.669879 9 C s 194 -6.179617 8 C s 224 -4.738324 9 C px 99 -4.456159 4 C py 283 4.465714 11 C py 314 -4.343682 12 N s 426 4.178357 16 N s 253 4.058965 10 C px Vector 306 Occ=0.000000D+00 E= 1.959511D+00 MO Center= -6.9D-02, -1.0D+00, -1.6D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -12.393274 9 C s 194 12.022779 8 C s 310 11.538275 12 N s 253 -11.011862 10 C px 252 8.699383 10 C s 97 7.874914 4 C s 39 -7.533770 2 N s 99 -7.508733 4 C py 225 6.826285 9 C py 281 -6.215041 11 C s Vector 307 Occ=0.000000D+00 E= 1.996479D+00 MO Center= -4.8D-01, 6.3D-01, -3.4D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.854032 9 C s 196 8.672248 8 C py 426 -8.535587 16 N s 195 -7.517904 8 C px 252 -5.498597 10 C s 428 5.451351 16 N py 39 5.195893 2 N s 225 -5.039831 9 C py 43 -3.801025 2 N s 99 3.781481 4 C py Vector 308 Occ=0.000000D+00 E= 2.018014D+00 MO Center= -5.9D-01, -9.0D-01, -2.7D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.430919 5 C s 165 -5.622885 7 C s 310 5.560718 12 N s 314 -5.455347 12 N s 426 -4.936957 16 N s 196 4.388839 8 C py 39 4.046109 2 N s 169 -3.465727 7 C s 122 -3.165557 5 C s 281 -3.107125 11 C s Vector 309 Occ=0.000000D+00 E= 2.033671D+00 MO Center= -6.8D-01, 6.0D-01, -1.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 17.880139 16 N s 39 -8.354175 2 N s 223 -7.429815 9 C s 196 -7.277872 8 C py 430 -6.693550 16 N s 252 4.674274 10 C s 99 -4.542546 4 C py 225 4.547660 9 C py 195 4.328408 8 C px 422 -4.080851 16 N s Vector 310 Occ=0.000000D+00 E= 2.045845D+00 MO Center= -4.1D-01, 1.3D-01, 7.5D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 8.946889 16 N s 310 -7.544629 12 N s 281 -6.312980 11 C s 98 5.994293 4 C px 194 -4.157887 8 C s 223 4.112879 9 C s 196 -4.060716 8 C py 314 3.998691 12 N s 126 -3.484832 5 C s 224 -3.475105 9 C px Vector 311 Occ=0.000000D+00 E= 2.052905D+00 MO Center= -5.8D-01, -1.2D+00, -2.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 20.285152 2 N s 43 -9.759474 2 N s 99 7.255613 4 C py 426 7.214737 16 N s 169 -6.066693 7 C s 310 -5.674605 12 N s 41 5.184166 2 N py 130 4.916895 5 C s 195 4.463371 8 C px 35 -4.194748 2 N s Vector 312 Occ=0.000000D+00 E= 2.069249D+00 MO Center= -8.5D-01, 2.1D-01, -1.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 8.235499 5 C py 98 -5.596795 4 C px 99 4.352367 4 C py 195 3.926431 8 C px 426 3.743797 16 N s 194 -3.489467 8 C s 97 3.272177 4 C s 254 -3.245295 10 C py 283 -2.971863 11 C py 282 -2.825137 11 C px Vector 313 Occ=0.000000D+00 E= 2.084779D+00 MO Center= -7.0D-01, 5.7D-01, -3.3D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.121984 9 C s 195 -9.455288 8 C px 196 -6.288349 8 C py 126 -5.470312 5 C s 224 -5.342550 9 C px 197 -5.263419 8 C pz 128 -4.953126 5 C py 39 4.842357 2 N s 427 4.404264 16 N px 97 -4.003356 4 C s Vector 314 Occ=0.000000D+00 E= 2.096614D+00 MO Center= -5.4D-01, 5.0D-01, -1.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 -9.137814 5 C py 39 8.732453 2 N s 426 -8.156050 16 N s 194 6.518537 8 C s 98 5.276842 4 C px 281 -4.246860 11 C s 252 3.701439 10 C s 195 -3.565396 8 C px 225 3.133006 9 C py 97 -3.048733 4 C s Vector 315 Occ=0.000000D+00 E= 2.108329D+00 MO Center= 1.7D-01, -2.8D-02, 1.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.238628 11 C s 98 -10.805948 4 C px 223 6.821097 9 C s 194 -6.682580 8 C s 252 -6.040895 10 C s 195 -5.671651 8 C px 224 -4.985067 9 C px 282 -4.934203 11 C px 253 4.516951 10 C px 39 -4.468391 2 N s Vector 316 Occ=0.000000D+00 E= 2.134575D+00 MO Center= 2.0D-01, -2.2D-01, 1.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 5.819545 16 N s 281 5.744643 11 C s 252 -4.376654 10 C s 39 3.957581 2 N s 430 -3.744883 16 N s 194 -3.560090 8 C s 253 3.524172 10 C px 225 -3.146490 9 C py 112 3.017488 4 C dxy 97 -2.929153 4 C s Vector 317 Occ=0.000000D+00 E= 2.137881D+00 MO Center= 6.7D-01, 2.5D-01, 3.9D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.760805 5 C s 223 -5.839487 9 C s 195 3.207665 8 C px 546 3.198212 23 H s 254 3.170784 10 C py 122 -3.081511 5 C s 99 -3.066127 4 C py 401 -3.030555 15 O s 140 -2.775499 5 C dxx 225 2.745595 9 C py Vector 318 Occ=0.000000D+00 E= 2.172025D+00 MO Center= -6.5D-01, 4.9D-01, -1.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.885109 5 C s 169 8.174856 7 C s 196 8.151279 8 C py 281 -6.530340 11 C s 127 5.104157 5 C px 254 -4.941866 10 C py 43 4.854543 2 N s 99 -4.302312 4 C py 130 -4.042672 5 C s 133 3.718738 5 C pz Vector 319 Occ=0.000000D+00 E= 2.179995D+00 MO Center= 4.5D-01, -3.9D-02, 1.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 -6.793530 12 N s 97 6.593482 4 C s 126 -6.614904 5 C s 99 5.466390 4 C py 281 -5.325668 11 C s 127 -4.423980 5 C px 196 -3.975741 8 C py 254 -3.993529 10 C py 223 3.429250 9 C s 426 3.398156 16 N s Vector 320 Occ=0.000000D+00 E= 2.221596D+00 MO Center= -3.6D-01, -1.6D+00, -1.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.850922 5 C s 223 3.730290 9 C s 281 -3.636846 11 C s 194 -3.419185 8 C s 112 -2.929100 4 C dxy 195 -2.809605 8 C px 430 2.712938 16 N s 97 2.623852 4 C s 296 -2.601708 11 C dxy 196 2.523717 8 C py Vector 321 Occ=0.000000D+00 E= 2.251437D+00 MO Center= 6.0D-01, 7.3D-01, 4.8D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.331191 11 C s 252 -5.925222 10 C s 97 -5.398936 4 C s 254 5.393792 10 C py 283 4.430408 11 C py 98 -3.823005 4 C px 99 -3.098272 4 C py 223 -2.727273 9 C s 126 2.348845 5 C s 255 2.007061 10 C pz Vector 322 Occ=0.000000D+00 E= 2.262903D+00 MO Center= 1.7D-01, -6.0D-01, 1.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -5.884426 16 N s 223 5.697637 9 C s 281 5.584890 11 C s 253 4.585106 10 C px 310 -4.296120 12 N s 252 -4.136269 10 C s 195 -3.831028 8 C px 97 -3.682418 4 C s 225 -3.624800 9 C py 224 -2.872532 9 C px Vector 323 Occ=0.000000D+00 E= 2.293340D+00 MO Center= -4.8D-03, 9.8D-01, 2.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 15.450238 16 N s 223 -7.251828 9 C s 196 -6.619526 8 C py 281 5.073149 11 C s 225 4.907136 9 C py 126 -4.794205 5 C s 296 4.381796 11 C dxy 401 -4.038392 15 O s 535 3.952985 22 H s 195 3.866944 8 C px Vector 324 Occ=0.000000D+00 E= 2.335791D+00 MO Center= 1.3D-01, 2.5D-01, 2.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.272562 2 N s 126 -3.764142 5 C s 238 -3.705400 9 C dxy 314 3.129348 12 N s 223 3.103205 9 C s 281 -3.020507 11 C s 99 2.993192 4 C py 209 -2.561739 8 C dxy 252 2.551860 10 C s 266 2.347569 10 C dxx Vector 325 Occ=0.000000D+00 E= 2.356648D+00 MO Center= 6.9D-01, 6.9D-02, 4.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.726778 12 N s 43 -3.740795 2 N s 426 3.482997 16 N s 535 -3.478839 22 H s 39 -3.286443 2 N s 225 3.026163 9 C py 169 -2.700279 7 C s 257 -2.686728 10 C px 296 -2.698565 11 C dxy 72 2.657547 3 O s Vector 326 Occ=0.000000D+00 E= 2.368198D+00 MO Center= -4.1D-01, -2.1D-01, -1.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 3.489136 12 N s 252 -2.692736 10 C s 281 2.502213 11 C s 97 -2.219128 4 C s 169 -1.782049 7 C s 324 -1.747518 12 N dxx 329 -1.708444 12 N dzz 306 -1.446858 12 N s 430 -1.378649 16 N s 223 1.277449 9 C s Vector 327 Occ=0.000000D+00 E= 2.390868D+00 MO Center= 1.0D+00, -6.7D-01, 4.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.029603 12 N s 310 4.436916 12 N s 535 4.445611 22 H s 257 -4.024813 10 C px 281 3.629968 11 C s 298 -3.561923 11 C dyy 296 3.362833 11 C dxy 372 -3.310242 14 O s 324 -3.222429 12 N dxx 266 3.182141 10 C dxx Vector 328 Occ=0.000000D+00 E= 2.412775D+00 MO Center= -1.7D-01, 3.2D-01, 1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.040886 2 N s 223 5.115201 9 C s 99 3.267304 4 C py 252 -2.968403 10 C s 253 2.959329 10 C px 238 -2.917548 9 C dxy 126 -2.698090 5 C s 266 2.589063 10 C dxx 209 -2.540166 8 C dxy 535 2.495042 22 H s Vector 329 Occ=0.000000D+00 E= 2.418113D+00 MO Center= 6.9D-01, 7.1D-01, 4.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.682925 16 N s 196 -3.555973 8 C py 225 3.284806 9 C py 267 -3.218062 10 C dxy 254 3.162222 10 C py 440 -2.800557 16 N dxx 422 -2.252384 16 N s 281 2.137690 11 C s 325 -2.134516 12 N dxy 126 -2.035966 5 C s Vector 330 Occ=0.000000D+00 E= 2.435645D+00 MO Center= 8.2D-01, -3.8D-01, 3.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 4.631961 12 N s 252 4.516565 10 C s 281 -4.380565 11 C s 257 -2.937506 10 C px 39 -2.224379 2 N s 43 -2.186676 2 N s 426 -2.139102 16 N s 283 -1.966035 11 C py 343 -1.924756 13 O s 546 -1.835504 23 H s Vector 331 Occ=0.000000D+00 E= 2.468227D+00 MO Center= 1.6D-02, 6.5D-01, 2.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.004483 12 N s 397 -3.728192 15 O s 225 3.443204 9 C py 223 -2.948174 9 C s 252 2.886238 10 C s 238 2.828590 9 C dxy 267 -2.777232 10 C dxy 39 2.729213 2 N s 455 -2.718235 17 O s 399 2.623093 15 O py Vector 332 Occ=0.000000D+00 E= 2.517075D+00 MO Center= 9.8D-01, 1.7D+00, 7.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 14.291082 15 O s 398 -5.456311 15 O px 426 -5.306613 16 N s 545 -5.320761 23 H s 225 -4.871773 9 C py 252 -4.474589 10 C s 196 3.948241 8 C py 430 3.932889 16 N s 240 -3.849784 9 C dyy 310 -3.013730 12 N s Vector 333 Occ=0.000000D+00 E= 2.585050D+00 MO Center= -1.5D-01, 7.3D-01, 1.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.214790 5 C s 194 -5.127002 8 C s 296 5.071878 11 C dxy 397 4.496430 15 O s 39 -4.254956 2 N s 225 -4.212127 9 C py 281 4.089710 11 C s 430 -4.089381 16 N s 112 4.037853 4 C dxy 253 3.952958 10 C px Vector 334 Occ=0.000000D+00 E= 2.605873D+00 MO Center= 1.6D+00, 6.7D-01, 9.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.942821 10 C s 314 -6.285379 12 N s 397 -5.831018 15 O s 194 5.763527 8 C s 223 -4.866450 9 C s 225 4.691388 9 C py 368 -4.557347 14 O s 310 4.025313 12 N s 339 -3.793729 13 O s 224 3.531819 9 C px Vector 335 Occ=0.000000D+00 E= 2.627554D+00 MO Center= 7.3D-01, 7.5D-01, 5.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 4.767667 15 O s 430 4.099921 16 N s 455 4.044991 17 O s 39 3.954328 2 N s 257 3.896173 10 C px 126 -3.738795 5 C s 225 -3.712612 9 C py 314 -3.681007 12 N s 368 -3.657910 14 O s 401 3.081839 15 O s Vector 336 Occ=0.000000D+00 E= 2.637587D+00 MO Center= -4.4D-01, 6.8D-01, 2.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.336463 2 N s 430 -6.332808 16 N s 455 -6.342690 17 O s 169 -5.702223 7 C s 428 4.407652 16 N py 68 -4.102434 3 O s 195 -3.973814 8 C px 223 3.833808 9 C s 339 -3.576657 13 O s 194 -3.258108 8 C s Vector 337 Occ=0.000000D+00 E= 2.652035D+00 MO Center= -8.1D-01, -1.3D+00, -2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.770540 2 N s 10 5.670097 1 O s 68 5.633511 3 O s 39 -5.554518 2 N s 455 -5.145969 17 O s 126 -3.902914 5 C s 195 -3.639219 8 C px 314 -3.623774 12 N s 428 3.378323 16 N py 430 -3.280401 16 N s Vector 338 Occ=0.000000D+00 E= 2.667611D+00 MO Center= 1.2D+00, -3.9D-01, 5.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 5.903347 13 O s 368 -5.011065 14 O s 10 -4.781575 1 O s 68 3.931627 3 O s 40 3.805197 2 N px 126 -3.819911 5 C s 313 3.731470 12 N pz 312 -3.392832 12 N py 98 -3.091429 4 C px 372 -2.797377 14 O s Vector 339 Occ=0.000000D+00 E= 2.683035D+00 MO Center= -1.5D+00, 1.3D+00, -2.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 9.056923 18 O s 223 7.228365 9 C s 195 -6.277341 8 C px 427 6.282968 16 N px 426 -5.952027 16 N s 485 4.686916 18 O px 169 4.617561 7 C s 126 -4.305405 5 C s 455 -4.087681 17 O s 428 3.676892 16 N py Vector 340 Occ=0.000000D+00 E= 2.697963D+00 MO Center= -4.8D-01, -1.8D+00, -2.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -7.024021 3 O s 281 -7.029967 11 C s 10 6.957432 1 O s 40 -6.751128 2 N px 98 6.132844 4 C px 339 4.528389 13 O s 41 3.715516 2 N py 69 -3.484963 3 O px 12 3.265789 1 O py 97 3.062895 4 C s Vector 341 Occ=0.000000D+00 E= 2.722641D+00 MO Center= 2.6D-01, 5.5D-01, 2.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 545 -3.110013 23 H s 112 3.073821 4 C dxy 546 2.926375 23 H s 267 2.872202 10 C dxy 238 2.766301 9 C dxy 209 2.603695 8 C dxy 240 2.609543 9 C dyy 399 2.403969 15 O py 428 -2.371018 16 N py 229 2.344339 9 C py Vector 342 Occ=0.000000D+00 E= 2.740658D+00 MO Center= -1.3D-01, 9.1D-01, 2.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.768503 16 N s 194 -5.358662 8 C s 296 -4.282000 11 C dxy 43 -4.036064 2 N s 484 3.702493 18 O s 112 -3.474090 4 C dxy 459 -3.361543 17 O s 535 -3.294518 22 H s 427 3.122678 16 N px 426 3.047853 16 N s Vector 343 Occ=0.000000D+00 E= 2.749488D+00 MO Center= 2.5D+00, -6.5D-02, 9.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 8.854191 12 N s 223 -6.443677 9 C s 368 5.102387 14 O s 194 4.657522 8 C s 257 -4.476785 10 C px 252 4.023821 10 C s 343 -3.967799 13 O s 224 3.642268 9 C px 253 -3.611194 10 C px 397 -3.335264 15 O s Vector 344 Occ=0.000000D+00 E= 2.804542D+00 MO Center= -9.5D-02, 5.9D-02, -1.4D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.743251 10 C s 126 3.607489 5 C s 281 3.432536 11 C s 238 3.356098 9 C dxy 426 -3.272029 16 N s 296 -3.242035 11 C dxy 112 -3.172091 4 C dxy 223 3.078706 9 C s 122 -3.000330 5 C s 209 2.683746 8 C dxy Vector 345 Occ=0.000000D+00 E= 2.821369D+00 MO Center= -8.7D-01, -1.8D+00, -4.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.929601 2 N s 39 6.009936 2 N s 430 -4.543697 16 N s 223 4.494498 9 C s 281 -4.070449 11 C s 72 -3.460519 3 O s 41 3.147114 2 N py 103 2.948116 4 C py 97 -2.891424 4 C s 128 -2.778245 5 C py Vector 346 Occ=0.000000D+00 E= 2.880586D+00 MO Center= -5.5D-01, 4.8D-01, -2.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 6.310215 7 C s 397 5.467763 15 O s 426 -5.142817 16 N s 43 4.937064 2 N s 130 -3.667021 5 C s 545 -3.056192 23 H s 225 -2.915073 9 C py 133 2.836972 5 C pz 72 -2.818536 3 O s 200 2.656664 8 C py Vector 347 Occ=0.000000D+00 E= 2.908839D+00 MO Center= -1.1D+00, 8.2D-01, -5.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.374463 7 C s 430 6.544019 16 N s 43 5.444219 2 N s 133 5.126106 5 C pz 130 -5.003130 5 C s 426 4.957588 16 N s 397 -4.401185 15 O s 126 4.166341 5 C s 199 3.559108 8 C px 102 3.452045 4 C px Vector 348 Occ=0.000000D+00 E= 2.976975D+00 MO Center= -3.5D-01, -2.3D-01, -6.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.286000 5 C s 281 -9.504645 11 C s 98 6.690856 4 C px 195 4.922859 8 C px 223 -4.343176 9 C s 224 4.253505 9 C px 169 -4.208983 7 C s 39 4.109057 2 N s 257 -3.429123 10 C px 100 3.260620 4 C pz Vector 349 Occ=0.000000D+00 E= 2.992474D+00 MO Center= -3.5D-01, 1.2D-01, -6.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.359472 5 C s 194 -4.812413 8 C s 195 4.790451 8 C px 281 -4.430116 11 C s 98 4.018533 4 C px 223 -3.793147 9 C s 169 -3.664479 7 C s 196 3.630296 8 C py 43 -3.362785 2 N s 282 3.374078 11 C px Vector 350 Occ=0.000000D+00 E= 3.028336D+00 MO Center= -4.2D-01, 4.2D-03, -8.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.730697 7 C s 223 -2.768208 9 C s 97 2.636768 4 C s 126 -2.546126 5 C s 130 -2.551039 5 C s 39 -2.421462 2 N s 397 -2.407835 15 O s 515 2.144921 20 H s 122 2.115039 5 C s 98 -2.094211 4 C px Vector 351 Occ=0.000000D+00 E= 3.036675D+00 MO Center= -6.2D-01, 5.4D-01, -8.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.337587 5 C s 97 -5.085692 4 C s 430 -4.554093 16 N s 99 -4.112557 4 C py 128 -4.090825 5 C py 223 -3.525813 9 C s 132 3.458290 5 C py 525 2.980626 21 H s 488 2.908293 18 O s 546 2.688522 23 H s Vector 352 Occ=0.000000D+00 E= 3.056774D+00 MO Center= -1.6D-01, 1.1D+00, -3.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.236512 7 C s 194 4.776486 8 C s 546 -4.061910 23 H s 223 3.674481 9 C s 430 3.127310 16 N s 43 2.965506 2 N s 200 -2.968959 8 C py 455 -2.831646 17 O s 72 -2.770640 3 O s 102 2.679276 4 C px Vector 353 Occ=0.000000D+00 E= 3.065208D+00 MO Center= -3.8D-02, 3.2D-01, 3.4D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.046221 5 C s 314 -3.068786 12 N s 281 2.767562 11 C s 372 2.403805 14 O s 252 -2.100250 10 C s 97 -2.081445 4 C s 99 -2.039694 4 C py 132 -1.936497 5 C py 283 1.900513 11 C py 488 -1.340168 18 O s Vector 354 Occ=0.000000D+00 E= 3.097932D+00 MO Center= 4.5D-01, -2.2D-01, 3.8D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.586323 5 C s 223 4.198718 9 C s 194 -3.188798 8 C s 252 -3.195582 10 C s 225 -2.604970 9 C py 314 2.537313 12 N s 128 2.416106 5 C py 426 -2.416868 16 N s 165 -2.349718 7 C s 254 -2.355208 10 C py Vector 355 Occ=0.000000D+00 E= 3.172430D+00 MO Center= 2.8D-01, -1.5D-01, -4.6D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.460706 9 C s 281 5.660801 11 C s 97 -5.335036 4 C s 252 -5.132334 10 C s 14 -3.545474 1 O s 253 3.359817 10 C px 126 3.135561 5 C s 282 -2.984345 11 C px 43 2.420663 2 N s 254 -2.403885 10 C py Vector 356 Occ=0.000000D+00 E= 3.189808D+00 MO Center= -8.7D-02, -5.6D-01, -4.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.005606 4 C s 281 -6.596379 11 C s 194 4.647489 8 C s 252 4.403579 10 C s 126 -3.351695 5 C s 223 -3.261953 9 C s 253 -3.262132 10 C px 277 3.093866 11 C s 535 -3.000506 22 H s 282 2.944519 11 C px Vector 357 Occ=0.000000D+00 E= 3.207454D+00 MO Center= 1.5D-01, 1.3D-02, -1.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.593188 9 C s 254 -2.827033 10 C py 43 2.403563 2 N s 343 2.279577 13 O s 281 -2.231996 11 C s 515 1.815199 20 H s 313 1.717177 12 N pz 14 -1.665422 1 O s 283 -1.604848 11 C py 368 -1.560341 14 O s Vector 358 Occ=0.000000D+00 E= 3.238024D+00 MO Center= -8.7D-01, -1.3D-01, -6.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.309576 11 C s 97 -6.050721 4 C s 194 -5.501307 8 C s 126 5.323370 5 C s 252 -4.449217 10 C s 165 3.306911 7 C s 147 -3.278725 6 H s 283 3.294601 11 C py 72 3.211396 3 O s 253 3.045691 10 C px Vector 359 Occ=0.000000D+00 E= 3.289436D+00 MO Center= 6.9D-01, -1.9D-01, -1.6D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.639793 12 N s 372 -5.036437 14 O s 281 -4.888866 11 C s 368 4.382457 14 O s 339 4.143624 13 O s 343 -3.273176 13 O s 43 -3.055645 2 N s 252 3.027107 10 C s 223 -2.994729 9 C s 165 2.347210 7 C s Vector 360 Occ=0.000000D+00 E= 3.291330D+00 MO Center= 9.3D-02, -2.9D-01, -4.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.121694 11 C s 314 4.090947 12 N s 147 -3.887094 6 H s 252 -3.269241 10 C s 127 -3.222160 5 C px 165 -3.129724 7 C s 339 3.073606 13 O s 343 -2.926716 13 O s 372 -2.776081 14 O s 368 2.731993 14 O s Vector 361 Occ=0.000000D+00 E= 3.310709D+00 MO Center= -3.5D-01, 5.1D-01, -5.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.421037 16 N s 459 -4.752765 17 O s 314 -4.379164 12 N s 343 3.911591 13 O s 455 3.772267 17 O s 488 -3.355126 18 O s 200 -3.319803 8 C py 72 3.201273 3 O s 484 2.715883 18 O s 97 -2.602729 4 C s Vector 362 Occ=0.000000D+00 E= 3.323604D+00 MO Center= -1.9D-01, -5.9D-01, -7.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.893178 2 N s 314 -5.760656 12 N s 430 4.549139 16 N s 126 4.303974 5 C s 372 4.063882 14 O s 257 3.919017 10 C px 10 3.807006 1 O s 488 -3.703287 18 O s 14 -3.596049 1 O s 199 3.507893 8 C px Vector 363 Occ=0.000000D+00 E= 3.345644D+00 MO Center= -5.4D-01, 7.7D-01, -6.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.750150 16 N s 455 6.012627 17 O s 459 -5.918212 17 O s 126 3.096959 5 C s 339 2.447289 13 O s 488 -2.055065 18 O s 343 -1.816889 13 O s 128 1.775419 5 C py 199 1.783207 8 C px 432 1.702823 16 N py Vector 364 Occ=0.000000D+00 E= 3.353053D+00 MO Center= 2.8D+00, -1.6D-01, 1.2D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 12.145815 13 O s 372 -11.957980 14 O s 368 10.304696 14 O s 339 -9.929577 13 O s 317 6.336391 12 N pz 316 -5.744038 12 N py 223 -4.635254 9 C s 397 -3.654445 15 O s 252 3.117264 10 C s 225 2.865884 9 C py Vector 365 Occ=0.000000D+00 E= 3.378398D+00 MO Center= -8.7D-01, -1.3D-01, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.108074 2 N s 459 -9.023699 17 O s 455 7.635160 17 O s 430 6.969553 16 N s 14 -6.038725 1 O s 10 5.566748 1 O s 72 -4.741200 3 O s 281 -4.415594 11 C s 252 4.291564 10 C s 223 -4.235443 9 C s Vector 366 Occ=0.000000D+00 E= 3.390390D+00 MO Center= -1.2D+00, -2.0D+00, -5.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 13.596709 3 O s 14 -10.530893 1 O s 68 -10.158590 3 O s 44 8.385836 2 N px 10 7.181941 1 O s 45 -3.982621 2 N py 46 3.686707 2 N pz 484 3.585449 18 O s 430 2.957183 16 N s 286 2.932889 11 C px Vector 367 Occ=0.000000D+00 E= 3.397054D+00 MO Center= -1.1D+00, 1.1D+00, -1.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 12.997403 18 O s 484 -9.894938 18 O s 430 -7.476688 16 N s 431 6.238138 16 N px 459 -5.148529 17 O s 397 -4.120710 15 O s 455 3.079443 17 O s 43 3.007396 2 N s 432 2.958559 16 N py 433 2.696671 16 N pz Vector 368 Occ=0.000000D+00 E= 3.408746D+00 MO Center= 5.9D-01, -3.1D-01, 1.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 6.001203 3 O s 281 4.718543 11 C s 223 4.662552 9 C s 43 -4.482927 2 N s 68 -4.413519 3 O s 314 -3.943768 12 N s 339 -3.141879 13 O s 44 3.113196 2 N px 253 2.550030 10 C px 368 -2.518847 14 O s Vector 369 Occ=0.000000D+00 E= 3.417889D+00 MO Center= -3.9D-01, -6.2D-02, -2.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.628823 17 O s 455 -6.527082 17 O s 488 -6.018451 18 O s 431 -4.518291 16 N px 432 -4.474811 16 N py 430 -4.373872 16 N s 43 3.416629 2 N s 126 3.421509 5 C s 194 -3.206044 8 C s 10 3.186944 1 O s Vector 370 Occ=0.000000D+00 E= 3.437195D+00 MO Center= 1.5D-03, -1.2D+00, -1.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.822157 1 O s 43 -7.631437 2 N s 10 -7.508757 1 O s 281 6.450300 11 C s 132 4.727851 5 C py 103 -4.508164 4 C py 44 -4.043442 2 N px 45 4.010381 2 N py 126 3.553864 5 C s 459 -3.092037 17 O s Vector 371 Occ=0.000000D+00 E= 3.444875D+00 MO Center= 1.8D-01, 6.1D-01, 1.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -6.248559 8 C s 126 5.812654 5 C s 459 -5.471006 17 O s 397 5.276864 15 O s 72 4.265965 3 O s 455 3.760958 17 O s 68 -3.185146 3 O s 488 3.191011 18 O s 281 3.017861 11 C s 430 2.824073 16 N s Vector 372 Occ=0.000000D+00 E= 3.452253D+00 MO Center= 9.4D-02, 3.5D-01, 7.4D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.316729 5 C s 252 -9.232215 10 C s 397 7.677490 15 O s 196 6.959594 8 C py 194 -6.524336 8 C s 484 -6.101649 18 O s 225 -5.990510 9 C py 488 5.613774 18 O s 459 -5.567617 17 O s 281 5.401598 11 C s Vector 373 Occ=0.000000D+00 E= 3.479527D+00 MO Center= 2.2D-01, 2.0D-01, -2.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 9.103732 15 O s 194 -6.734280 8 C s 281 6.747248 11 C s 223 6.061065 9 C s 252 -6.048062 10 C s 224 -5.140881 9 C px 225 -4.958438 9 C py 165 4.255369 7 C s 195 -4.051876 8 C px 226 -3.757656 9 C pz Vector 374 Occ=0.000000D+00 E= 3.491805D+00 MO Center= -1.8D-01, 7.9D-02, -3.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.212618 16 N s 126 -3.874010 5 C s 97 3.386131 4 C s 10 -3.201553 1 O s 14 3.018601 1 O s 99 2.875346 4 C py 194 -2.813539 8 C s 43 -2.776751 2 N s 459 -2.524879 17 O s 455 2.489766 17 O s Vector 375 Occ=0.000000D+00 E= 3.511430D+00 MO Center= -5.3D-01, -3.8D-01, -5.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.010762 16 N s 97 -4.713984 4 C s 281 4.297279 11 C s 426 4.017702 16 N s 196 -3.736150 8 C py 488 -3.471359 18 O s 484 3.013022 18 O s 397 -2.937790 15 O s 199 2.700697 8 C px 283 2.513780 11 C py Vector 376 Occ=0.000000D+00 E= 3.533689D+00 MO Center= 3.8D-02, 3.1D-01, -1.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.282866 2 N s 252 -4.603344 10 C s 223 4.319085 9 C s 314 3.632577 12 N s 126 3.379384 5 C s 397 2.896091 15 O s 225 -2.582481 9 C py 132 2.378540 5 C py 281 -2.390067 11 C s 72 -2.340668 3 O s Vector 377 Occ=0.000000D+00 E= 3.551596D+00 MO Center= -1.4D-03, -2.1D-01, -2.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.897531 9 C s 165 7.364007 7 C s 169 6.989005 7 C s 281 6.927931 11 C s 126 -6.284102 5 C s 97 -4.535671 4 C s 252 -4.136925 10 C s 194 -3.875687 8 C s 130 -3.478468 5 C s 397 3.304950 15 O s Vector 378 Occ=0.000000D+00 E= 3.572611D+00 MO Center= -5.0D-01, -2.9D-01, -9.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.905527 5 C s 169 -11.200496 7 C s 165 -8.360034 7 C s 97 -7.469550 4 C s 252 -6.090246 10 C s 281 5.122994 11 C s 130 4.949879 5 C s 283 4.603244 11 C py 253 4.353003 10 C px 133 -3.876756 5 C pz Vector 379 Occ=0.000000D+00 E= 3.595137D+00 MO Center= 3.4D-01, -2.4D-01, 4.8D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 9.752273 10 C s 126 -8.415016 5 C s 281 -4.832273 11 C s 43 4.642133 2 N s 283 -4.491297 11 C py 99 4.458748 4 C py 39 2.838179 2 N s 224 -2.708553 9 C px 195 -2.676697 8 C px 248 -2.529517 10 C s Vector 380 Occ=0.000000D+00 E= 3.614555D+00 MO Center= -2.0D-01, -1.0D-01, -6.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.774616 5 C s 169 -5.405713 7 C s 430 -4.675812 16 N s 127 3.031463 5 C px 133 -2.911524 5 C pz 165 -2.715791 7 C s 130 2.610811 5 C s 161 2.543867 7 C s 43 -2.407667 2 N s 196 2.388773 8 C py Vector 381 Occ=0.000000D+00 E= 3.642675D+00 MO Center= 3.4D-01, 4.5D-02, -3.6D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -4.991986 10 C s 126 4.725464 5 C s 165 -4.301177 7 C s 169 -4.298315 7 C s 97 3.624944 4 C s 194 -3.476761 8 C s 200 -3.222689 8 C py 43 -3.070048 2 N s 225 -2.989182 9 C py 132 2.644927 5 C py Vector 382 Occ=0.000000D+00 E= 3.644624D+00 MO Center= 2.8D-01, 1.5D-02, 5.6D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 9.024634 10 C s 126 -7.326132 5 C s 97 3.764305 4 C s 430 3.663893 16 N s 283 -3.581537 11 C py 99 3.502337 4 C py 98 -2.923283 4 C px 128 2.923858 5 C py 253 -2.793826 10 C px 225 2.743618 9 C py Vector 383 Occ=0.000000D+00 E= 3.665437D+00 MO Center= -2.7D-03, 3.2D-01, -1.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 4.540338 16 N s 194 -3.464647 8 C s 223 -3.411567 9 C s 126 2.908840 5 C s 195 2.577881 8 C px 98 2.533713 4 C px 455 2.364226 17 O s 165 1.988160 7 C s 169 1.963373 7 C s 190 1.947976 8 C s Vector 384 Occ=0.000000D+00 E= 3.677642D+00 MO Center= -2.7D-01, 3.3D-02, -6.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 4.117060 5 C px 169 4.114563 7 C s 223 3.975088 9 C s 165 3.770641 7 C s 194 -3.785840 8 C s 314 -3.788677 12 N s 39 -3.427349 2 N s 97 -3.239493 4 C s 281 3.052041 11 C s 99 -2.975658 4 C py Vector 385 Occ=0.000000D+00 E= 3.694067D+00 MO Center= -3.8D-01, 1.0D-01, -3.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 3.368713 15 O s 126 2.723277 5 C s 225 -2.270529 9 C py 253 2.148604 10 C px 314 -2.143286 12 N s 426 1.994653 16 N s 194 -1.869076 8 C s 129 1.790727 5 C pz 98 1.701127 4 C px 131 -1.609255 5 C px Vector 386 Occ=0.000000D+00 E= 3.710205D+00 MO Center= -5.2D-01, -2.3D-01, -9.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 3.779560 8 C py 169 3.135293 7 C s 43 3.108806 2 N s 99 2.846828 4 C py 426 -2.675753 16 N s 283 -2.575923 11 C py 165 2.368590 7 C s 225 -2.335067 9 C py 98 -2.309262 4 C px 97 -2.238258 4 C s Vector 387 Occ=0.000000D+00 E= 3.723325D+00 MO Center= -6.4D-01, -1.4D-01, -6.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.715282 4 C s 165 -5.187997 7 C s 129 -3.521042 5 C pz 195 -3.464561 8 C px 281 -3.440664 11 C s 169 -3.266544 7 C s 126 -3.214001 5 C s 426 -2.836666 16 N s 252 2.412580 10 C s 282 2.376576 11 C px Vector 388 Occ=0.000000D+00 E= 3.734763D+00 MO Center= -4.6D-02, -1.4D-01, -3.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.527662 7 C s 165 4.512916 7 C s 127 3.884660 5 C px 147 3.482175 6 H s 430 3.023774 16 N s 223 -2.704474 9 C s 126 2.546149 5 C s 130 -2.486461 5 C s 194 -2.405116 8 C s 129 2.235348 5 C pz Vector 389 Occ=0.000000D+00 E= 3.750676D+00 MO Center= -8.6D-02, -5.2D-02, -7.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.697991 8 C s 126 -5.777863 5 C s 97 3.910888 4 C s 252 3.659001 10 C s 223 -2.757729 9 C s 127 -2.725461 5 C px 430 -2.621974 16 N s 515 -2.549760 20 H s 253 -2.343762 10 C px 488 2.161591 18 O s Vector 390 Occ=0.000000D+00 E= 3.781805D+00 MO Center= -1.1D-01, -2.8D-01, -3.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 -5.140405 5 C py 98 5.032803 4 C px 223 4.686678 9 C s 195 -4.261185 8 C px 282 3.166985 11 C px 283 2.802700 11 C py 196 -2.763066 8 C py 224 -2.679183 9 C px 100 2.415117 4 C pz 197 -2.363330 8 C pz Vector 391 Occ=0.000000D+00 E= 3.790442D+00 MO Center= -3.6D-01, -3.6D-01, -8.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.115646 9 C s 254 -1.939193 10 C py 14 -1.855812 1 O s 166 1.804358 7 C px 127 -1.625522 5 C px 283 -1.543029 11 C py 45 -1.452852 2 N py 182 -1.452478 7 C dyy 126 -1.432151 5 C s 505 1.428167 19 H s Vector 392 Occ=0.000000D+00 E= 3.802416D+00 MO Center= -5.8D-01, -5.0D-02, -8.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.320079 11 C s 128 4.161373 5 C py 43 -3.319951 2 N s 484 -3.327669 18 O s 195 3.271304 8 C px 252 -3.046083 10 C s 126 2.948083 5 C s 397 2.700503 15 O s 426 2.602874 16 N s 72 2.525111 3 O s Vector 393 Occ=0.000000D+00 E= 3.808083D+00 MO Center= -7.5D-01, -1.5D-01, -1.0D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.592070 9 C s 252 -3.478971 10 C s 126 3.245257 5 C s 225 -2.544756 9 C py 68 -2.451431 3 O s 144 2.282311 5 C dyz 397 2.259897 15 O s 194 -2.185990 8 C s 253 2.151955 10 C px 167 1.847521 7 C py Vector 394 Occ=0.000000D+00 E= 3.819935D+00 MO Center= -5.7D-01, 8.6D-02, -4.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.116947 9 C s 128 -2.981941 5 C py 195 -2.811315 8 C px 98 2.776622 4 C px 169 2.672106 7 C s 127 2.028726 5 C px 224 -1.961931 9 C px 147 1.820978 6 H s 197 -1.795701 8 C pz 253 1.780432 10 C px Vector 395 Occ=0.000000D+00 E= 3.835816D+00 MO Center= -4.1D-01, 3.2D-01, -4.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.427222 4 C s 194 -5.206941 8 C s 223 4.750782 9 C s 128 3.682159 5 C py 195 -3.345633 8 C px 281 -3.156977 11 C s 224 -2.454876 9 C px 430 2.380980 16 N s 99 2.215299 4 C py 196 2.007792 8 C py Vector 396 Occ=0.000000D+00 E= 3.851211D+00 MO Center= -5.3D-01, -4.1D-01, -5.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.705387 4 C s 126 -3.628703 5 C s 535 -2.857961 22 H s 281 -2.789526 11 C s 128 2.621010 5 C py 525 2.478699 21 H s 194 -2.133535 8 C s 225 2.035962 9 C py 99 1.984106 4 C py 252 1.991075 10 C s Vector 397 Occ=0.000000D+00 E= 3.867575D+00 MO Center= -6.1D-02, 9.2D-02, -1.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -4.204989 11 C s 252 3.953169 10 C s 397 -3.421046 15 O s 459 -2.777311 17 O s 223 -2.635050 9 C s 225 2.645145 9 C py 430 2.481072 16 N s 99 -2.444570 4 C py 126 2.251470 5 C s 128 -2.212260 5 C py Vector 398 Occ=0.000000D+00 E= 3.893971D+00 MO Center= -1.9D-01, 5.0D-01, -3.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.037852 9 C s 252 -5.840633 10 C s 225 -5.781390 9 C py 194 -5.097521 8 C s 397 4.353113 15 O s 97 4.128977 4 C s 169 3.596396 7 C s 253 2.985351 10 C px 195 -2.566231 8 C px 254 -2.529694 10 C py Vector 399 Occ=0.000000D+00 E= 3.917633D+00 MO Center= -3.6D-01, -3.1D-01, -3.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.859719 5 C s 97 -4.806176 4 C s 281 4.187640 11 C s 252 -4.144394 10 C s 122 -2.565773 5 C s 314 2.539840 12 N s 238 2.232627 9 C dxy 127 2.193493 5 C px 248 1.940387 10 C s 99 -1.910967 4 C py Vector 400 Occ=0.000000D+00 E= 3.933444D+00 MO Center= -1.0D+00, -3.9D-01, -4.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.050764 5 C s 194 -10.208363 8 C s 97 -7.815599 4 C s 169 -6.425029 7 C s 223 6.307300 9 C s 252 -4.501007 10 C s 133 -3.637779 5 C pz 129 3.349578 5 C pz 99 -3.189635 4 C py 196 3.170313 8 C py Vector 401 Occ=0.000000D+00 E= 3.952342D+00 MO Center= -4.8D-01, 5.6D-01, -8.9D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.764070 9 C s 169 3.286199 7 C s 97 3.039426 4 C s 426 -2.852635 16 N s 195 -2.648337 8 C px 225 -2.612619 9 C py 314 -2.268345 12 N s 254 -2.092989 10 C py 430 2.035427 16 N s 201 1.917408 8 C pz Vector 402 Occ=0.000000D+00 E= 3.967886D+00 MO Center= -4.5D-01, 6.5D-01, -1.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.967074 4 C s 223 -3.724143 9 C s 194 2.759116 8 C s 126 -2.621026 5 C s 98 -1.726706 4 C px 131 -1.654495 5 C px 195 1.530945 8 C px 128 1.521144 5 C py 253 -1.500229 10 C px 169 1.477473 7 C s Vector 403 Occ=0.000000D+00 E= 3.983788D+00 MO Center= -2.9D-01, 1.1D+00, -3.2D-04, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.900133 8 C s 223 -6.456944 9 C s 126 -6.173299 5 C s 252 5.470449 10 C s 97 3.999445 4 C s 281 -3.971182 11 C s 169 3.071654 7 C s 225 2.722681 9 C py 133 2.643212 5 C pz 253 -2.425180 10 C px Vector 404 Occ=0.000000D+00 E= 4.002884D+00 MO Center= -6.8D-01, -3.5D-01, -6.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.046898 4 C s 126 -9.178573 5 C s 194 7.715626 8 C s 223 -7.202132 9 C s 252 6.947349 10 C s 169 5.577481 7 C s 281 -5.178763 11 C s 225 3.343469 9 C py 196 -3.122860 8 C py 195 3.069422 8 C px Vector 405 Occ=0.000000D+00 E= 4.021011D+00 MO Center= -1.2D+00, 5.0D-02, -2.3D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.619786 11 C s 132 3.588212 5 C py 128 3.078670 5 C py 195 3.022256 8 C px 126 2.960412 5 C s 98 -2.402282 4 C px 252 -2.186642 10 C s 430 -2.162794 16 N s 39 -2.074984 2 N s 97 -1.843896 4 C s Vector 406 Occ=0.000000D+00 E= 4.032482D+00 MO Center= 2.6D-02, 1.7D-01, -2.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.227750 8 C s 223 -8.468446 9 C s 126 -7.610343 5 C s 252 6.224500 10 C s 112 3.844868 4 C dxy 97 3.715618 4 C s 296 3.502833 11 C dxy 269 -3.378523 10 C dyy 122 2.520645 5 C s 253 -2.343555 10 C px Vector 407 Occ=0.000000D+00 E= 4.049502D+00 MO Center= -6.1D-01, -2.6D-02, -7.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 5.591106 8 C s 225 3.422185 9 C py 223 -3.228067 9 C s 169 3.188647 7 C s 397 -2.914906 15 O s 165 -2.543315 7 C s 196 -2.522432 8 C py 238 2.475522 9 C dxy 147 2.386693 6 H s 269 2.183556 10 C dyy Vector 408 Occ=0.000000D+00 E= 4.070910D+00 MO Center= -1.3D-01, -5.3D-03, -3.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 3.293225 9 C py 112 -2.733339 4 C dxy 209 -2.726135 8 C dxy 281 -2.657309 11 C s 212 -2.470794 8 C dyz 99 -2.152217 4 C py 252 2.141657 10 C s 238 -2.034589 9 C dxy 97 1.942596 4 C s 397 -1.877930 15 O s Vector 409 Occ=0.000000D+00 E= 4.089970D+00 MO Center= 5.9D-02, 7.5D-02, -2.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.191958 11 C s 238 3.351126 9 C dxy 252 -3.149209 10 C s 254 2.696922 10 C py 194 -2.414073 8 C s 97 -2.103088 4 C s 283 2.023633 11 C py 397 -1.853491 15 O s 427 -1.830080 16 N px 484 -1.801399 18 O s Vector 410 Occ=0.000000D+00 E= 4.118109D+00 MO Center= 1.1D+00, -1.7D+00, 2.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.011520 5 C s 165 1.719304 7 C s 97 -1.377925 4 C s 43 1.293905 2 N s 99 -1.127486 4 C py 426 -1.132852 16 N s 314 1.110894 12 N s 281 -1.071452 11 C s 127 1.020080 5 C px 540 -0.959136 22 H pz Vector 411 Occ=0.000000D+00 E= 4.149974D+00 MO Center= -3.0D-01, -6.3D-02, -5.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.013152 11 C s 223 -3.210482 9 C s 296 3.133736 11 C dxy 98 -2.994907 4 C px 535 2.769987 22 H s 169 -2.623379 7 C s 238 -2.526072 9 C dxy 209 -2.455779 8 C dxy 254 2.350367 10 C py 269 -2.349887 10 C dyy Vector 412 Occ=0.000000D+00 E= 4.183919D+00 MO Center= -1.2D+00, -1.3D-01, -1.5D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.022515 4 C s 223 3.760780 9 C s 281 -3.726315 11 C s 194 -3.603123 8 C s 195 -3.035311 8 C px 128 -2.774375 5 C py 224 -2.061481 9 C px 144 -1.819554 5 C dyz 98 1.786361 4 C px 252 1.529428 10 C s Vector 413 Occ=0.000000D+00 E= 4.192147D+00 MO Center= 9.8D-01, -4.9D-02, 2.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 3.514452 10 C dxy 194 -3.030601 8 C s 93 -2.804034 4 C s 401 2.564546 15 O s 546 -2.069043 23 H s 111 -2.057662 4 C dxx 295 1.956709 11 C dxx 297 1.821953 11 C dxz 270 1.719481 10 C dyz 225 -1.703614 9 C py Vector 414 Occ=0.000000D+00 E= 4.221600D+00 MO Center= -1.4D-01, -2.8D-02, -3.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.981595 9 C s 126 -7.181422 5 C s 194 -5.374761 8 C s 195 -4.998377 8 C px 281 4.519365 11 C s 224 -4.416240 9 C px 98 -3.807147 4 C px 112 2.902288 4 C dxy 277 2.875420 11 C s 93 -2.826775 4 C s Vector 415 Occ=0.000000D+00 E= 4.246982D+00 MO Center= 2.4D-02, -1.6D-01, -1.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.990577 11 C s 252 -7.900342 10 C s 277 -5.673610 11 C s 223 5.394155 9 C s 269 3.770377 10 C dyy 298 -3.720362 11 C dyy 248 3.496572 10 C s 295 -3.366953 11 C dxx 97 -3.255995 4 C s 219 -3.219025 9 C s Vector 416 Occ=0.000000D+00 E= 4.260754D+00 MO Center= -4.0D-01, 3.3D-02, -1.2D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.665924 5 C s 296 3.766312 11 C dxy 535 3.394710 22 H s 281 -3.368971 11 C s 223 -3.192928 9 C s 252 3.031354 10 C s 127 2.368167 5 C px 194 -2.219055 8 C s 122 -2.199097 5 C s 147 2.152671 6 H s Vector 417 Occ=0.000000D+00 E= 4.275051D+00 MO Center= -4.0D-01, -1.5D-01, -1.4D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.270701 11 C s 252 -2.922755 10 C s 126 2.425806 5 C s 426 -2.332034 16 N s 196 2.162714 8 C py 254 1.794078 10 C py 283 1.618739 11 C py 208 -1.557683 8 C dxx 427 -1.445168 16 N px 167 -1.374949 7 C py Vector 418 Occ=0.000000D+00 E= 4.294419D+00 MO Center= -1.4D+00, 1.9D-01, -2.2D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.215352 7 C s 430 2.618004 16 N s 43 2.576351 2 N s 130 -2.050831 5 C s 252 -1.864359 10 C s 131 -1.843990 5 C px 127 -1.674539 5 C px 165 1.632093 7 C s 166 1.601679 7 C px 126 1.568579 5 C s Vector 419 Occ=0.000000D+00 E= 4.312961D+00 MO Center= -5.0D-01, -2.5D-01, -9.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 3.291837 10 C py 209 3.142419 8 C dxy 535 3.006033 22 H s 296 2.903534 11 C dxy 128 -2.654853 5 C py 196 -2.231659 8 C py 281 2.216375 11 C s 298 -2.059265 11 C dyy 97 1.921164 4 C s 282 1.759779 11 C px Vector 420 Occ=0.000000D+00 E= 4.320520D+00 MO Center= -2.4D-01, -8.0D-02, -8.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.519520 10 C s 126 -3.746825 5 C s 194 -3.220371 8 C s 535 3.003282 22 H s 296 2.605040 11 C dxy 127 -2.461813 5 C px 99 2.193578 4 C py 223 1.963729 9 C s 97 1.840005 4 C s 298 -1.729396 11 C dyy Vector 421 Occ=0.000000D+00 E= 4.346705D+00 MO Center= -3.0D-01, -1.6D-01, -3.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.930497 4 C s 281 -6.460733 11 C s 282 2.065557 11 C px 209 1.885949 8 C dxy 426 1.890813 16 N s 430 1.795053 16 N s 238 1.697360 9 C dxy 397 -1.651548 15 O s 253 -1.557558 10 C px 401 -1.541998 15 O s Vector 422 Occ=0.000000D+00 E= 4.366368D+00 MO Center= -4.0D-01, 1.6D-02, -2.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 10.449276 10 C s 223 -7.332522 9 C s 194 6.325997 8 C s 281 -6.275971 11 C s 126 -5.284887 5 C s 97 4.073241 4 C s 225 3.398168 9 C py 283 -3.120132 11 C py 99 2.899652 4 C py 196 -2.874825 8 C py Vector 423 Occ=0.000000D+00 E= 4.383011D+00 MO Center= 4.1D-01, 1.5D+00, 4.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.202762 8 C s 224 3.584120 9 C px 546 3.448880 23 H s 254 -2.955712 10 C py 401 -2.653552 15 O s 126 -2.374936 5 C s 459 -2.310857 17 O s 282 -2.052804 11 C px 238 1.800270 9 C dxy 252 -1.785386 10 C s Vector 424 Occ=0.000000D+00 E= 4.404553D+00 MO Center= -4.4D-02, 5.0D-02, 1.2D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 2.770743 5 C py 254 -2.574371 10 C py 194 -2.419220 8 C s 98 -1.990666 4 C px 282 -1.939499 11 C px 126 1.856981 5 C s 223 1.628128 9 C s 372 1.484555 14 O s 14 -1.444551 1 O s 266 1.383575 10 C dxx Vector 425 Occ=0.000000D+00 E= 4.440754D+00 MO Center= -4.9D-01, 6.9D-01, -6.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.015080 4 C s 126 -8.054614 5 C s 281 -6.403423 11 C s 194 5.719987 8 C s 252 5.656519 10 C s 223 -5.195381 9 C s 99 3.917110 4 C py 165 -3.718367 7 C s 127 -3.596858 5 C px 195 3.427649 8 C px Vector 426 Occ=0.000000D+00 E= 4.454053D+00 MO Center= -5.1D-01, 2.9D-01, -8.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.612307 11 C s 194 -3.281584 8 C s 269 -2.913713 10 C dyy 223 2.801188 9 C s 129 2.685412 5 C pz 296 2.617418 11 C dxy 252 -2.568150 10 C s 237 1.979643 9 C dxx 97 -1.717616 4 C s 143 1.630695 5 C dyy Vector 427 Occ=0.000000D+00 E= 4.482861D+00 MO Center= -1.2D+00, 1.4D-01, -4.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.699656 8 C s 128 -6.894675 5 C py 97 -5.531408 4 C s 223 -4.040672 9 C s 196 -3.947571 8 C py 99 -3.083826 4 C py 225 3.007119 9 C py 488 2.364243 18 O s 238 -2.308127 9 C dxy 98 2.231072 4 C px Vector 428 Occ=0.000000D+00 E= 4.505923D+00 MO Center= 2.0D+00, -2.4D-02, 7.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.015098 9 C s 194 -3.527252 8 C s 252 -3.242147 10 C s 224 -3.200853 9 C px 283 2.887643 11 C py 254 2.740472 10 C py 267 -2.599571 10 C dxy 281 2.023231 11 C s 397 1.823827 15 O s 195 -1.648710 8 C px Vector 429 Occ=0.000000D+00 E= 4.545127D+00 MO Center= -1.3D+00, 3.8D-01, -3.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.622415 5 C s 97 -5.757460 4 C s 196 5.379740 8 C py 252 -5.265310 10 C s 194 -4.593207 8 C s 127 3.829694 5 C px 224 3.640273 9 C px 122 -3.610440 5 C s 129 3.504168 5 C pz 195 3.423409 8 C px Vector 430 Occ=0.000000D+00 E= 4.594428D+00 MO Center= -5.8D-01, 2.3D-01, -1.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 -4.331298 5 C py 223 4.306139 9 C s 194 -4.231895 8 C s 224 -4.223879 9 C px 98 3.992842 4 C px 254 3.773915 10 C py 238 3.687926 9 C dxy 126 3.528981 5 C s 195 -3.210109 8 C px 283 2.823692 11 C py Vector 431 Occ=0.000000D+00 E= 4.629877D+00 MO Center= -1.4D-01, -7.9D-01, -2.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.354840 4 C s 282 3.579738 11 C px 98 3.219679 4 C px 254 3.011953 10 C py 281 -2.930991 11 C s 223 -2.454905 9 C s 252 -2.440604 10 C s 430 -2.335896 16 N s 128 -2.041995 5 C py 224 -1.852279 9 C px Vector 432 Occ=0.000000D+00 E= 4.653280D+00 MO Center= -2.7D-01, -7.7D-01, -1.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.244237 4 C dxy 194 -3.697400 8 C s 282 3.274842 11 C px 238 -3.110616 9 C dxy 254 3.102744 10 C py 269 -3.023922 10 C dyy 296 2.829022 11 C dxy 248 -2.563723 10 C s 397 2.559004 15 O s 209 -2.506346 8 C dxy Vector 433 Occ=0.000000D+00 E= 4.718478D+00 MO Center= -2.4D-01, 1.1D-01, -3.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.708446 5 C s 281 6.241674 11 C s 252 -5.318485 10 C s 194 -5.256502 8 C s 296 -4.369300 11 C dxy 209 3.362787 8 C dxy 225 -3.332137 9 C py 397 3.279673 15 O s 269 2.941491 10 C dyy 97 -2.900387 4 C s Vector 434 Occ=0.000000D+00 E= 4.801837D+00 MO Center= -9.6D-01, -2.5D-01, -1.3D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.199331 5 C s 296 -3.878205 11 C dxy 281 3.533318 11 C s 194 -3.463931 8 C s 97 -3.193017 4 C s 238 2.835315 9 C dxy 209 2.816851 8 C dxy 169 2.705949 7 C s 269 2.657619 10 C dyy 223 2.583046 9 C s Vector 435 Occ=0.000000D+00 E= 4.858949D+00 MO Center= 9.2D-01, 3.5D-01, 4.7D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.028540 5 C s 535 3.725728 22 H s 298 -2.966855 11 C dyy 426 -2.787815 16 N s 266 2.637374 10 C dxx 277 -2.378589 11 C s 122 -2.341197 5 C s 190 2.340195 8 C s 430 2.333853 16 N s 248 2.235079 10 C s Vector 436 Occ=0.000000D+00 E= 4.891878D+00 MO Center= -7.4D-01, -1.6D+00, -3.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.444779 2 N s 114 -2.573277 4 C dyy 535 -2.395519 22 H s 43 -2.179136 2 N s 41 2.010329 2 N py 93 -1.863354 4 C s 296 -1.787562 11 C dxy 310 -1.796098 12 N s 298 1.776917 11 C dyy 112 -1.643019 4 C dxy Vector 437 Occ=0.000000D+00 E= 4.905948D+00 MO Center= 5.6D-01, 8.2D-01, 4.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 4.241332 16 N s 126 -3.769161 5 C s 310 -2.961427 12 N s 196 -2.183781 8 C py 211 -1.772902 8 C dyy 190 -1.726238 8 C s 252 1.657141 10 C s 266 1.553891 10 C dxx 430 -1.456810 16 N s 208 -1.419360 8 C dxx Vector 438 Occ=0.000000D+00 E= 5.003694D+00 MO Center= -8.8D-01, -2.1D+00, -4.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.116856 5 C s 194 -1.980537 8 C s 252 -1.828117 10 C s 169 -1.552516 7 C s 97 -1.346309 4 C s 49 -1.282690 2 N dxz 55 1.206346 2 N dxz 253 1.168576 10 C px 225 -1.118957 9 C py 115 1.007763 4 C dyz Vector 439 Occ=0.000000D+00 E= 5.009553D+00 MO Center= 1.6D+00, -4.0D-02, 6.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.760869 11 C s 97 -4.240926 4 C s 223 4.016632 9 C s 252 -3.749950 10 C s 310 -3.552933 12 N s 253 3.526052 10 C px 282 -2.479223 11 C px 98 -2.139272 4 C px 225 -2.087871 9 C py 194 -1.863184 8 C s Vector 440 Occ=0.000000D+00 E= 5.021371D+00 MO Center= -9.2D-01, 1.3D+00, -9.3D-03, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.911687 5 C s 281 -1.898758 11 C s 426 -1.700192 16 N s 98 1.638251 4 C px 196 1.452072 8 C py 310 1.420240 12 N s 436 -1.355373 16 N dxz 442 1.260437 16 N dxz 39 1.160282 2 N s 128 -0.996355 5 C py Vector 441 Occ=0.000000D+00 E= 5.027527D+00 MO Center= -9.2D-01, -1.9D+00, -4.8D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.367684 11 C s 223 1.680839 9 C s 51 -1.640093 2 N dyz 57 1.516414 2 N dyz 98 -1.488698 4 C px 39 -1.112321 2 N s 252 -1.106961 10 C s 100 -1.053520 4 C pz 113 1.024551 4 C dxz 282 -0.981898 11 C px Vector 442 Occ=0.000000D+00 E= 5.045747D+00 MO Center= -1.2D+00, 1.5D+00, -4.0D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 438 1.500307 16 N dyz 444 -1.405285 16 N dyz 39 0.968324 2 N s 281 0.964780 11 C s 126 -0.917641 5 C s 132 -0.839662 5 C py 430 0.767980 16 N s 210 0.759443 8 C dxz 128 0.695331 5 C py 505 0.655412 19 H s Vector 443 Occ=0.000000D+00 E= 5.069942D+00 MO Center= 2.4D+00, -1.7D-02, 9.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 5.174457 10 C py 281 5.155170 11 C s 223 -3.616889 9 C s 224 -2.771891 9 C px 283 2.594190 11 C py 99 -1.667675 4 C py 282 1.500866 11 C px 225 1.323901 9 C py 319 -1.243090 12 N dxy 97 -1.211726 4 C s Vector 444 Occ=0.000000D+00 E= 5.112973D+00 MO Center= 2.7D+00, 1.6D-02, 1.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.834322 9 C s 343 2.545958 13 O s 372 -2.395386 14 O s 281 -2.122765 11 C s 316 -1.901545 12 N py 317 1.834944 12 N pz 195 -1.353413 8 C px 104 1.335781 4 C pz 326 -1.243355 12 N dxz 194 -1.216272 8 C s Vector 445 Occ=0.000000D+00 E= 5.118881D+00 MO Center= 8.5D-01, -1.2D-01, 3.6D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 3.576253 11 C dxy 39 2.920804 2 N s 426 2.822184 16 N s 223 -2.748054 9 C s 126 -2.731328 5 C s 535 2.739128 22 H s 281 -2.645276 11 C s 257 2.342535 10 C px 112 2.275104 4 C dxy 252 2.253839 10 C s Vector 446 Occ=0.000000D+00 E= 5.140294D+00 MO Center= 6.9D-01, 1.5D+00, 6.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 1.328695 5 C pz 200 1.295805 8 C py 316 -1.132120 12 N py 430 -1.071258 16 N s 259 -1.032235 10 C pz 454 0.967029 17 O pz 459 0.961364 17 O s 169 0.932919 7 C s 72 -0.871118 3 O s 102 0.869134 4 C px Vector 447 Occ=0.000000D+00 E= 5.146352D+00 MO Center= 1.8D-01, -1.5D+00, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -1.423824 9 C s 199 1.334320 8 C px 169 1.104969 7 C s 430 1.084602 16 N s 9 1.057454 1 O pz 133 0.966912 5 C pz 5 -0.854505 1 O pz 195 0.820781 8 C px 252 0.772908 10 C s 228 -0.763296 9 C px Vector 448 Occ=0.000000D+00 E= 5.156686D+00 MO Center= -1.3D-01, -8.5D-01, 3.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.547166 5 C s 14 1.421619 1 O s 44 -1.414843 2 N px 72 -1.206563 3 O s 257 1.170621 10 C px 316 -1.143797 12 N py 372 -1.092432 14 O s 343 1.016209 13 O s 287 -0.971964 11 C py 9 -0.922177 1 O pz Vector 449 Occ=0.000000D+00 E= 5.164627D+00 MO Center= -5.2D-01, 3.1D-03, -6.5D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 1.758674 3 O s 44 1.712596 2 N px 14 -1.574734 1 O s 254 -1.102797 10 C py 169 1.071920 7 C s 128 1.050292 5 C py 259 -0.984097 10 C pz 257 -0.959766 10 C px 201 -0.893510 8 C pz 230 0.893309 9 C pz Vector 450 Occ=0.000000D+00 E= 5.171999D+00 MO Center= 5.7D-01, -8.0D-01, 3.7D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.654278 5 C s 257 2.028219 10 C px 430 -1.648468 16 N s 102 1.560531 4 C px 287 -1.439278 11 C py 112 -1.390934 4 C dxy 296 -1.384196 11 C dxy 44 -1.366294 2 N px 286 -1.312336 11 C px 459 1.299530 17 O s Vector 451 Occ=0.000000D+00 E= 5.175035D+00 MO Center= -2.6D-01, 1.3D-01, 3.0D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.972051 11 C s 112 -2.055432 4 C dxy 39 -1.982920 2 N s 98 -1.813268 4 C px 128 1.729121 5 C py 165 -1.577117 7 C s 169 -1.487847 7 C s 194 -1.335401 8 C s 296 -1.286443 11 C dxy 230 -1.235233 9 C pz Vector 452 Occ=0.000000D+00 E= 5.183959D+00 MO Center= -7.7D-01, -1.4D-01, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 2.029002 12 N s 257 -1.813434 10 C px 281 1.778428 11 C s 253 1.619373 10 C px 97 -1.448237 4 C s 194 -1.452468 8 C s 169 1.391966 7 C s 430 1.238028 16 N s 310 -1.205837 12 N s 282 -1.199676 11 C px Vector 453 Occ=0.000000D+00 E= 5.188378D+00 MO Center= 1.7D+00, 9.0D-01, 5.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 4.695512 12 N s 257 -3.391911 10 C px 259 -1.891861 10 C pz 372 -1.848005 14 O s 230 1.545453 9 C pz 98 -1.466334 4 C px 194 -1.453653 8 C s 228 1.418213 9 C px 426 1.391571 16 N s 286 1.318163 11 C px Vector 454 Occ=0.000000D+00 E= 5.204473D+00 MO Center= -3.8D-01, -2.8D-01, -3.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.824939 16 N s 223 -2.254733 9 C s 195 2.194122 8 C px 39 -2.151253 2 N s 169 -1.902178 7 C s 267 1.896362 10 C dxy 250 -1.834844 10 C py 430 -1.837485 16 N s 97 1.747576 4 C s 224 1.710728 9 C px Vector 455 Occ=0.000000D+00 E= 5.213130D+00 MO Center= -8.6D-01, -5.1D-01, -3.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 2.488791 3 O s 44 2.224161 2 N px 257 -2.022486 10 C px 43 -2.001821 2 N s 431 1.808236 16 N px 102 -1.792138 4 C px 223 -1.800486 9 C s 195 1.680368 8 C px 286 1.622816 11 C px 426 1.612194 16 N s Vector 456 Occ=0.000000D+00 E= 5.224366D+00 MO Center= -4.3D-01, -6.7D-01, -9.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.720376 2 N s 169 3.442885 7 C s 126 -3.303235 5 C s 257 2.899377 10 C px 102 2.751443 4 C px 72 -2.711270 3 O s 430 2.250248 16 N s 130 -2.209115 5 C s 314 -2.054662 12 N s 199 1.998759 8 C px Vector 457 Occ=0.000000D+00 E= 5.226308D+00 MO Center= -1.3D+00, 6.4D-01, -8.2D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.501735 16 N s 488 -3.531925 18 O s 132 -2.678198 5 C py 43 -2.500832 2 N s 72 2.506775 3 O s 431 -2.233332 16 N px 199 2.150021 8 C px 97 1.957176 4 C s 112 -1.851217 4 C dxy 296 -1.795371 11 C dxy Vector 458 Occ=0.000000D+00 E= 5.236577D+00 MO Center= -3.6D-01, -2.3D+00, -3.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.264730 1 O s 126 -3.115044 5 C s 44 -2.810522 2 N px 45 2.560545 2 N py 43 -2.343353 2 N s 72 -2.261890 3 O s 223 -1.873792 9 C s 535 -1.879168 22 H s 252 1.824614 10 C s 39 1.716102 2 N s Vector 459 Occ=0.000000D+00 E= 5.256565D+00 MO Center= -9.8D-01, 2.4D+00, 1.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 4.978567 17 O s 432 -3.478579 16 N py 314 3.028656 12 N s 430 -2.633726 16 N s 431 -2.586381 16 N px 195 2.504446 8 C px 224 2.281048 9 C px 488 -2.268461 18 O s 132 -2.232607 5 C py 200 2.148667 8 C py Vector 460 Occ=0.000000D+00 E= 5.285272D+00 MO Center= 1.3D+00, -6.9D-02, 4.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.875274 12 N s 314 -5.769329 12 N s 223 -3.913757 9 C s 253 -3.691230 10 C px 281 -3.076708 11 C s 372 2.509319 14 O s 252 2.457974 10 C s 257 2.169152 10 C px 194 2.016788 8 C s 343 1.896329 13 O s Vector 461 Occ=0.000000D+00 E= 5.293369D+00 MO Center= -1.6D+00, 2.7D-01, -1.1D+00, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.064194 2 N s 430 -3.839317 16 N s 488 3.579910 18 O s 72 -2.596762 3 O s 431 2.525513 16 N px 132 1.844906 5 C py 314 -1.556151 12 N s 44 -1.442309 2 N px 199 -1.387186 8 C px 310 1.379600 12 N s Vector 462 Occ=0.000000D+00 E= 5.327172D+00 MO Center= -7.0D-01, -7.8D-01, -5.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.844291 5 C s 43 3.795597 2 N s 314 2.969898 12 N s 72 -2.762470 3 O s 310 -2.685836 12 N s 39 -2.217649 2 N s 130 -2.081255 5 C s 122 -1.985027 5 C s 44 -1.845442 2 N px 140 -1.819026 5 C dxx Vector 463 Occ=0.000000D+00 E= 5.434215D+00 MO Center= 2.4D+00, -1.1D-01, 8.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 -2.543159 12 N dxy 267 -2.374483 10 C dxy 223 2.344678 9 C s 39 -2.090014 2 N s 281 -1.622505 11 C s 326 1.416582 12 N dxz 328 -1.253538 12 N dyz 343 1.240006 13 O s 368 -1.223457 14 O s 254 -1.176379 10 C py Vector 464 Occ=0.000000D+00 E= 5.503424D+00 MO Center= -1.3D-01, -8.5D-01, 7.8D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.415693 2 N s 426 5.307355 16 N s 126 -5.162356 5 C s 99 2.905713 4 C py 93 -2.225373 4 C s 314 2.101805 12 N s 277 2.081015 11 C s 122 1.917286 5 C s 111 -1.903858 4 C dxx 35 -1.805436 2 N s Vector 465 Occ=0.000000D+00 E= 5.541204D+00 MO Center= -1.0D+00, 5.6D-01, -1.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 10.131719 16 N s 39 -6.731207 2 N s 223 -5.080964 9 C s 196 -3.969706 8 C py 281 3.313822 11 C s 225 3.072183 9 C py 99 -2.852465 4 C py 195 2.860062 8 C px 254 2.614666 10 C py 430 -2.507579 16 N s Vector 466 Occ=0.000000D+00 E= 5.610911D+00 MO Center= 5.5D-01, 6.7D-02, 3.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.341971 12 N s 253 -2.657183 10 C px 311 -2.266703 12 N px 169 -2.246486 7 C s 248 -2.193624 10 C s 196 2.060948 8 C py 269 -1.969107 10 C dyy 426 -1.853530 16 N s 430 -1.834781 16 N s 441 1.824710 16 N dxy Vector 467 Occ=0.000000D+00 E= 5.634055D+00 MO Center= 6.0D-01, 2.4D-01, 3.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 3.328913 12 N s 169 2.585217 7 C s 194 2.444342 8 C s 39 -2.276872 2 N s 314 -2.115768 12 N s 43 2.054301 2 N s 248 -1.962081 10 C s 269 -1.802689 10 C dyy 426 -1.740234 16 N s 223 -1.720334 9 C s Vector 468 Occ=0.000000D+00 E= 5.651698D+00 MO Center= -1.5D+00, -3.3D-01, -3.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.762060 2 N dxy 441 2.441771 16 N dxy 430 -2.300244 16 N s 195 -1.953778 8 C px 43 1.749877 2 N s 223 1.741459 9 C s 99 1.558759 4 C py 428 1.527607 16 N py 196 1.457224 8 C py 41 1.358139 2 N py Vector 469 Occ=0.000000D+00 E= 5.683767D+00 MO Center= -8.3D-01, -4.0D-01, -9.8D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.406154 4 C dxy 97 -2.830694 4 C s 209 2.515459 8 C dxy 126 2.240885 5 C s 281 2.227728 11 C s 56 -1.905720 2 N dyy 443 1.730088 16 N dyy 41 -1.653387 2 N py 267 1.597662 10 C dxy 296 1.574686 11 C dxy Vector 470 Occ=0.000000D+00 E= 5.800444D+00 MO Center= -1.2D+00, -4.5D-01, -2.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.328504 5 C s 112 -3.613381 4 C dxy 194 -3.481259 8 C s 122 -3.407532 5 C s 296 -2.674080 11 C dxy 252 -2.584408 10 C s 196 2.385644 8 C py 97 -2.038874 4 C s 225 -2.045958 9 C py 211 2.034473 8 C dyy Vector 471 Occ=0.000000D+00 E= 5.967655D+00 MO Center= 8.7D-01, 2.1D+00, 7.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.322334 10 C s 225 4.310100 9 C py 196 -3.946267 8 C py 281 -3.141860 11 C s 223 -2.874731 9 C s 126 -2.781762 5 C s 426 2.716944 16 N s 194 2.362393 8 C s 401 -2.133987 15 O s 253 -2.119523 10 C px Vector 472 Occ=0.000000D+00 E= 6.238618D+00 MO Center= 1.7D-01, 2.1D+00, 5.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.108594 8 C s 238 -2.502679 9 C dxy 224 2.421873 9 C px 252 2.262742 10 C s 223 -2.130334 9 C s 195 1.668675 8 C px 395 -1.592724 15 O py 426 1.521670 16 N s 196 -1.444205 8 C py 221 -1.412955 9 C py Vector 473 Occ=0.000000D+00 E= 6.293130D+00 MO Center= 2.9D+00, -9.2D-02, 1.2D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 2.651323 12 N s 306 -1.910949 12 N s 281 1.599739 11 C s 252 -1.504624 10 C s 223 1.403356 9 C s 314 -1.371629 12 N s 329 -1.375274 12 N dzz 327 -1.332633 12 N dyy 97 -1.261523 4 C s 367 -1.164293 14 O pz Vector 474 Occ=0.000000D+00 E= 6.338869D+00 MO Center= -5.4D-01, 2.0D+00, 3.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 3.180993 8 C dxy 252 -2.759484 10 C s 238 2.660004 9 C dxy 281 1.994105 11 C s 430 -1.908409 16 N s 223 1.844180 9 C s 441 -1.817939 16 N dxy 210 1.674486 8 C dxz 424 -1.603250 16 N py 237 -1.558489 9 C dxx Vector 475 Occ=0.000000D+00 E= 6.381837D+00 MO Center= -1.1D+00, -2.4D+00, -4.6D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.132813 4 C dxy 39 -1.863516 2 N s 111 -1.730419 4 C dxx 43 1.708751 2 N s 53 1.633349 2 N dxx 143 1.511530 5 C dyy 54 -1.497136 2 N dxy 65 -1.496928 3 O px 238 -1.489009 9 C dxy 113 -1.474051 4 C dxz Vector 476 Occ=0.000000D+00 E= 6.476316D+00 MO Center= -2.0D+00, 2.0D+00, -1.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.969447 16 N px 481 1.838061 18 O px 488 1.502882 18 O s 440 -1.457724 16 N dxx 498 1.431968 18 O dxx 223 1.110321 9 C s 459 -1.082256 17 O s 196 -1.029051 8 C py 477 -0.979455 18 O px 427 0.954622 16 N px Vector 477 Occ=0.000000D+00 E= 6.504455D+00 MO Center= 2.1D+00, -7.2D-01, 7.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 1.563209 12 N pz 308 -1.381246 12 N py 126 -1.290107 5 C s 325 -1.264468 12 N dxy 343 1.176592 13 O s 372 -1.142985 14 O s 313 1.105781 12 N pz 386 1.089160 14 O dyz 367 1.027742 14 O pz 98 -0.975773 4 C px Vector 478 Occ=0.000000D+00 E= 6.507456D+00 MO Center= -2.3D-01, -2.2D+00, -1.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.601605 2 N px 14 -1.191746 1 O s 54 -1.195710 2 N dxy 98 -1.195117 4 C px 8 -1.167560 1 O py 37 -1.073699 2 N py 72 1.071625 3 O s 65 1.061568 3 O px 40 1.017092 2 N px 281 1.019921 11 C s Vector 479 Occ=0.000000D+00 E= 6.864459D+00 MO Center= 3.1D+00, -2.4D-01, 1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.160372 5 C s 282 1.124108 11 C px 97 1.112968 4 C s 224 1.073246 9 C px 98 1.033945 4 C px 194 0.999014 8 C s 281 -0.966770 11 C s 195 0.836638 8 C px 378 0.837705 14 O dxz 252 -0.803279 10 C s Vector 480 Occ=0.000000D+00 E= 6.868498D+00 MO Center= -6.6D-01, -3.5D+00, -2.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.209134 1 O dxz 22 0.824100 1 O dyz 26 -0.591631 1 O dxz 223 0.569848 9 C s 80 -0.549993 3 O dyz 97 -0.544201 4 C s 18 -0.521959 1 O dxx 23 0.483476 1 O dzz 169 -0.477394 7 C s 195 -0.428642 8 C px Vector 481 Occ=0.000000D+00 E= 6.876043D+00 MO Center= -5.9D-01, 2.9D+00, 4.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.283117 17 O dxz 471 -0.638197 17 O dxz 169 -0.620341 7 C s 407 0.612201 15 O dxz 467 -0.609163 17 O dyz 194 -0.599899 8 C s 409 -0.496763 15 O dyz 426 0.472119 16 N s 126 -0.440403 5 C s 133 -0.437162 5 C pz Vector 482 Occ=0.000000D+00 E= 6.889302D+00 MO Center= 3.2D+00, 3.8D-02, 1.1D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.492659 9 C s 281 -1.105283 11 C s 97 1.078889 4 C s 348 0.984044 13 O dxy 377 0.860557 14 O dxy 194 -0.849227 8 C s 546 -0.766293 23 H s 195 -0.756163 8 C px 225 -0.656127 9 C py 267 0.645050 10 C dxy Vector 483 Occ=0.000000D+00 E= 6.903792D+00 MO Center= -2.0D+00, -7.8D-01, -5.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.234598 3 O dyz 128 0.893707 5 C py 496 0.800405 18 O dyz 195 0.760837 8 C px 86 -0.634911 3 O dyz 224 0.559246 9 C px 98 -0.552327 4 C px 22 0.510431 1 O dyz 77 -0.459801 3 O dxy 254 -0.450300 10 C py Vector 484 Occ=0.000000D+00 E= 6.909213D+00 MO Center= -2.2D+00, 1.4D-01, -5.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.392166 7 C s 223 1.099659 9 C s 80 1.082772 3 O dyz 496 -1.069621 18 O dyz 131 0.950038 5 C px 281 0.837382 11 C s 195 -0.805190 8 C px 148 0.794481 6 H s 130 -0.743857 5 C s 252 -0.657362 10 C s Vector 485 Occ=0.000000D+00 E= 6.915800D+00 MO Center= 3.1D+00, -7.2D-02, 1.1D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.674721 11 C s 254 1.819450 10 C py 223 -1.273212 9 C s 312 -0.954557 12 N py 283 0.944163 11 C py 313 0.826687 12 N pz 349 0.824327 13 O dxz 351 -0.786378 13 O dyz 252 -0.752829 10 C s 169 0.742135 7 C s Vector 486 Occ=0.000000D+00 E= 6.941699D+00 MO Center= 3.2D+00, -1.7D-01, 1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.815085 12 N s 253 -2.252434 10 C px 310 2.028993 12 N s 126 -1.458257 5 C s 372 -1.043321 14 O s 281 -1.005240 11 C s 311 -0.968782 12 N px 223 -0.922416 9 C s 252 -0.908408 10 C s 255 -0.895020 10 C pz Vector 487 Occ=0.000000D+00 E= 6.983326D+00 MO Center= -4.9D-01, -3.3D+00, -2.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.839331 11 C s 43 2.814481 2 N s 252 -2.203524 10 C s 194 -1.683308 8 C s 97 -1.674050 4 C s 126 -1.660015 5 C s 169 1.493531 7 C s 253 1.365927 10 C px 223 1.155754 9 C s 254 1.128017 10 C py Vector 488 Occ=0.000000D+00 E= 7.027894D+00 MO Center= -2.0D+00, 2.3D+00, -1.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -2.167603 16 N s 128 1.989782 5 C py 165 -1.837253 7 C s 99 1.606552 4 C py 223 1.425022 9 C s 169 -1.382661 7 C s 98 -1.278273 4 C px 97 1.168340 4 C s 199 -1.085474 8 C px 426 -1.042794 16 N s Vector 489 Occ=0.000000D+00 E= 7.042556D+00 MO Center= -1.3D+00, -1.9D+00, -6.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 2.241913 7 C s 169 2.086702 7 C s 281 -1.858764 11 C s 43 1.731311 2 N s 194 -1.673636 8 C s 196 1.616078 8 C py 129 1.589177 5 C pz 128 1.539614 5 C py 127 1.161667 5 C px 430 1.149533 16 N s Vector 490 Occ=0.000000D+00 E= 7.045125D+00 MO Center= -1.4D+00, 1.7D+00, 1.6D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 2.651720 5 C py 196 1.410356 8 C py 99 1.377316 4 C py 194 -1.208495 8 C s 225 -1.120098 9 C py 430 -1.077146 16 N s 496 0.974440 18 O dyz 223 0.889296 9 C s 169 -0.871836 7 C s 98 -0.844833 4 C px Vector 491 Occ=0.000000D+00 E= 7.057020D+00 MO Center= -1.9D-01, -2.3D+00, -1.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.014737 1 O dyz 126 0.897220 5 C s 314 -0.855643 12 N s 78 -0.783623 3 O dxz 128 -0.735870 5 C py 28 -0.708016 1 O dyz 252 -0.684935 10 C s 169 -0.581488 7 C s 84 0.573533 3 O dxz 282 0.570755 11 C px Vector 492 Occ=0.000000D+00 E= 7.064607D+00 MO Center= 1.4D+00, -7.7D-01, 5.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -1.718303 11 C s 98 1.603187 4 C px 195 1.423005 8 C px 224 1.364375 9 C px 314 -1.306587 12 N s 126 1.268716 5 C s 282 1.174590 11 C px 169 1.035297 7 C s 129 0.890627 5 C pz 165 0.894050 7 C s Vector 493 Occ=0.000000D+00 E= 7.076390D+00 MO Center= -1.7D-01, 2.5D+00, 5.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.440297 9 C s 467 -1.232476 17 O dyz 169 -1.197658 7 C s 195 -0.957286 8 C px 165 -0.853139 7 C s 473 0.805183 17 O dyz 407 -0.725718 15 O dxz 130 0.697986 5 C s 197 -0.678363 8 C pz 409 0.667037 15 O dyz Vector 494 Occ=0.000000D+00 E= 7.087548D+00 MO Center= 2.0D+00, -2.5D-01, 9.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 2.051342 10 C py 281 1.884170 11 C s 223 -1.449946 9 C s 225 1.216175 9 C py 126 -1.168053 5 C s 196 -1.158771 8 C py 224 -1.104330 9 C px 128 -0.916211 5 C py 283 0.836500 11 C py 197 -0.679473 8 C pz Vector 495 Occ=0.000000D+00 E= 7.091296D+00 MO Center= 8.2D-01, 1.9D+00, 7.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 409 0.893512 15 O dyz 407 0.799623 15 O dxz 406 -0.709737 15 O dxy 410 0.666642 15 O dzz 415 -0.646821 15 O dyz 241 -0.608286 9 C dyz 238 0.556091 9 C dxy 413 -0.548566 15 O dxz 212 0.512490 8 C dyz 314 0.513761 12 N s Vector 496 Occ=0.000000D+00 E= 7.094795D+00 MO Center= -8.0D-01, -1.3D+00, -1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.226565 9 C s 281 -1.184635 11 C s 78 -0.885332 3 O dxz 426 -0.758697 16 N s 254 -0.730166 10 C py 22 -0.700731 1 O dyz 169 0.694445 7 C s 20 0.597463 1 O dxz 84 0.590254 3 O dxz 196 0.579177 8 C py Vector 497 Occ=0.000000D+00 E= 7.103232D+00 MO Center= -1.1D+00, 9.1D-01, 7.2D-03, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 0.994454 5 C s 494 -0.984904 18 O dxz 409 0.852479 15 O dyz 169 0.765330 7 C s 500 0.717094 18 O dxz 281 -0.683504 11 C s 133 0.628214 5 C pz 252 0.619487 10 C s 415 -0.593137 15 O dyz 430 0.588447 16 N s Vector 498 Occ=0.000000D+00 E= 7.176682D+00 MO Center= 2.6D+00, -5.0D-01, 1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.666315 9 C s 281 -2.531916 11 C s 254 -2.125497 10 C py 378 0.916542 14 O dxz 313 0.883427 12 N pz 351 -0.793489 13 O dyz 225 -0.770358 9 C py 283 -0.754108 11 C py 339 0.735961 13 O s 384 -0.663811 14 O dxz Vector 499 Occ=0.000000D+00 E= 7.191600D+00 MO Center= -8.0D-01, -8.6D-01, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.980657 8 C s 128 -1.734649 5 C py 223 -1.664890 9 C s 254 1.624247 10 C py 281 1.356120 11 C s 99 -1.312212 4 C py 283 1.237336 11 C py 126 1.200501 5 C s 97 -1.162578 4 C s 225 1.055468 9 C py Vector 500 Occ=0.000000D+00 E= 7.198727D+00 MO Center= -1.2D+00, 7.9D-01, -3.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.185739 11 C s 224 -1.580348 9 C px 194 -1.406416 8 C s 223 1.232022 9 C s 253 1.123554 10 C px 165 -1.115757 7 C s 127 -1.058267 5 C px 464 1.018302 17 O dxy 196 -0.964977 8 C py 493 -0.932508 18 O dxy Vector 501 Occ=0.000000D+00 E= 7.228397D+00 MO Center= -1.1D+00, 2.8D+00, 2.9D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 1.659755 16 N s 455 -1.283213 17 O s 195 1.240256 8 C px 223 -1.186533 9 C s 126 1.180202 5 C s 128 1.131579 5 C py 430 -0.970350 16 N s 465 0.953129 17 O dxz 493 -0.802525 18 O dxy 190 -0.783019 8 C s Vector 502 Occ=0.000000D+00 E= 7.263976D+00 MO Center= 3.1D+00, -7.1D-04, 1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 1.677747 12 N px 223 1.650490 9 C s 310 -1.602640 12 N s 253 1.197154 10 C px 378 -1.114020 14 O dxz 384 1.029105 14 O dxz 248 0.878478 10 C s 266 0.841812 10 C dxx 377 0.741795 14 O dxy 313 0.729145 12 N pz Vector 503 Occ=0.000000D+00 E= 7.336112D+00 MO Center= -1.2D+00, -3.8D-01, -1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.584282 2 N s 99 2.665083 4 C py 430 2.463641 16 N s 43 2.121651 2 N s 426 2.095000 16 N s 41 1.819677 2 N py 126 -1.756405 5 C s 310 -1.585862 12 N s 127 -1.550012 5 C px 169 1.513979 7 C s Vector 504 Occ=0.000000D+00 E= 7.354835D+00 MO Center= -1.2D+00, -2.5D-01, -1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.776316 2 N s 426 -3.526964 16 N s 281 -2.729736 11 C s 430 -2.590998 16 N s 195 -2.415285 8 C px 194 2.218013 8 C s 99 2.052984 4 C py 43 2.036509 2 N s 128 -1.982391 5 C py 41 1.830931 2 N py Vector 505 Occ=0.000000D+00 E= 7.480597D+00 MO Center= 5.2D-01, 2.1D+00, 6.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.207845 15 O s 252 -5.221469 10 C s 225 -4.900780 9 C py 426 -4.850720 16 N s 196 3.765706 8 C py 126 3.557893 5 C s 398 -2.664946 15 O px 219 -2.562416 9 C s 223 2.555341 9 C s 240 -2.328768 9 C dyy Vector 506 Occ=0.000000D+00 E= 7.505118D+00 MO Center= 2.8D+00, 3.0D-01, 9.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 4.465873 13 O s 368 -3.494267 14 O s 313 2.611906 12 N pz 397 2.430196 15 O s 223 2.244336 9 C s 312 -2.043758 12 N py 225 -1.753518 9 C py 340 -1.634757 13 O px 169 1.601542 7 C s 252 -1.569616 10 C s Vector 507 Occ=0.000000D+00 E= 7.518750D+00 MO Center= 2.0D+00, 3.5D-01, 1.0D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.812995 12 N s 368 3.104694 14 O s 252 -2.506338 10 C s 257 -2.385864 10 C px 339 2.225407 13 O s 430 -1.961982 16 N s 455 -1.818893 17 O s 311 -1.777562 12 N px 306 -1.479380 12 N s 253 -1.317717 10 C px Vector 508 Occ=0.000000D+00 E= 7.524467D+00 MO Center= -5.6D-02, 1.4D+00, 4.9D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 4.182571 15 O s 223 3.874425 9 C s 225 -3.157221 9 C py 281 3.168909 11 C s 253 2.938755 10 C px 194 -2.910322 8 C s 126 2.629134 5 C s 196 2.488980 8 C py 430 -2.500052 16 N s 484 -2.397889 18 O s Vector 509 Occ=0.000000D+00 E= 7.535830D+00 MO Center= -9.1D-01, -2.6D+00, -4.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.414672 2 N s 68 3.018339 3 O s 10 2.897037 1 O s 41 1.869617 2 N py 314 -1.613139 12 N s 35 -1.560740 2 N s 69 1.555608 3 O px 126 -1.469580 5 C s 339 -1.325557 13 O s 99 1.309032 4 C py Vector 510 Occ=0.000000D+00 E= 7.562299D+00 MO Center= -1.2D+00, 1.7D+00, 1.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 4.478765 17 O s 195 4.190088 8 C px 223 -4.021685 9 C s 484 -3.848190 18 O s 427 -3.356220 16 N px 428 -2.936820 16 N py 10 -2.257681 1 O s 197 2.215013 8 C pz 68 2.148116 3 O s 128 2.158494 5 C py Vector 511 Occ=0.000000D+00 E= 7.577617D+00 MO Center= -1.4D+00, -1.8D+00, -4.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.690922 5 C s 10 4.714561 1 O s 98 4.664257 4 C px 68 -4.606603 3 O s 40 -4.195510 2 N px 281 -4.196123 11 C s 41 2.719952 2 N py 484 -2.686787 18 O s 427 -2.370849 16 N px 455 2.153988 17 O s Vector 512 Occ=0.000000D+00 E= 7.637334D+00 MO Center= 2.7D-02, 2.4D+00, 5.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.929290 8 C s 223 -3.710700 9 C s 484 -3.347323 18 O s 224 2.598588 9 C px 427 -2.547248 16 N px 430 -2.429810 16 N s 126 2.060893 5 C s 399 2.037947 15 O py 195 1.988849 8 C px 253 -1.920346 10 C px Vector 513 Occ=0.000000D+00 E= 7.673751D+00 MO Center= 8.1D-01, 2.3D+00, 8.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.241943 9 C px 195 2.960572 8 C px 401 -2.450306 15 O s 412 -2.110672 15 O dxy 399 2.098980 15 O py 430 1.937781 16 N s 194 1.922448 8 C s 223 -1.901197 9 C s 545 -1.764612 23 H s 281 -1.663568 11 C s Vector 514 Occ=0.000000D+00 E= 8.757325D+00 MO Center= 7.5D-01, -2.9D-01, 2.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.040910 11 C s 314 -3.763227 12 N s 248 3.648320 10 C s 252 3.327898 10 C s 219 3.235410 9 C s 97 2.861174 4 C s 223 2.857876 9 C s 281 2.630661 11 C s 169 2.499845 7 C s 194 1.950333 8 C s Vector 515 Occ=0.000000D+00 E= 8.806030D+00 MO Center= 1.5D-01, 8.9D-02, 1.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 3.819319 9 C s 194 3.445891 8 C s 223 3.437329 9 C s 97 -3.384868 4 C s 277 -3.221160 11 C s 190 3.091112 8 C s 93 -2.818234 4 C s 43 2.218105 2 N s 430 -2.204614 16 N s 236 -1.935707 9 C dzz Vector 516 Occ=0.000000D+00 E= 8.936832D+00 MO Center= -6.5D-01, -2.7D-02, -1.0D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 6.845847 7 C s 126 -4.423437 5 C s 252 3.787344 10 C s 161 3.543687 7 C s 169 3.512450 7 C s 194 -2.921813 8 C s 430 2.657932 16 N s 190 -2.589042 8 C s 248 2.482553 10 C s 43 2.348376 2 N s Vector 517 Occ=0.000000D+00 E= 8.971619D+00 MO Center= -3.6D-01, -1.0D-01, -6.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.114706 5 C s 165 -5.842644 7 C s 252 4.725095 10 C s 169 -4.404226 7 C s 194 -3.579783 8 C s 97 -3.457959 4 C s 248 2.951902 10 C s 161 -2.557609 7 C s 122 2.104099 5 C s 314 -2.018024 12 N s Vector 518 Occ=0.000000D+00 E= 9.032273D+00 MO Center= -1.0D+00, 1.4D-01, -1.0D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.009954 5 C s 169 4.487099 7 C s 161 3.671749 7 C s 122 3.553330 5 C s 165 3.307264 7 C s 97 -2.466531 4 C s 140 -2.459114 5 C dxx 190 2.465457 8 C s 194 2.466765 8 C s 223 -2.463334 9 C s Vector 519 Occ=0.000000D+00 E= 9.043588D+00 MO Center= -2.1D-01, -1.1D-01, -1.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.832808 8 C s 223 -6.345294 9 C s 126 -4.543021 5 C s 97 -4.246910 4 C s 281 3.534706 11 C s 93 -2.976701 4 C s 219 -2.281109 9 C s 277 2.282040 11 C s 190 2.156475 8 C s 430 -1.776911 16 N s Vector 520 Occ=0.000000D+00 E= 9.146315D+00 MO Center= 4.0D-01, -4.8D-01, 1.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.081463 11 C s 252 -7.270000 10 C s 97 -7.218523 4 C s 223 6.184527 9 C s 194 -5.088987 8 C s 126 4.928362 5 C s 277 2.881883 11 C s 248 -2.339793 10 C s 93 -2.184009 4 C s 300 -1.872043 11 C dzz Vector 521 Occ=0.000000D+00 E= 1.282847D+01 MO Center= 2.7D+00, -1.3D-01, 1.0D+00, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.099811 12 N s 306 6.762549 12 N s 318 -3.212291 12 N dxx 321 -3.203661 12 N dyy 323 -3.213046 12 N dzz 327 -2.672596 12 N dyy 324 -2.627194 12 N dxx 329 -2.604315 12 N dzz 302 -1.842422 12 N s 257 -1.700514 10 C px Vector 522 Occ=0.000000D+00 E= 1.285406D+01 MO Center= -1.1D+00, -1.4D+00, -3.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.565434 2 N s 35 5.751019 2 N s 426 -3.808959 16 N s 422 -3.434953 16 N s 52 -2.767853 2 N dzz 47 -2.753692 2 N dxx 50 -2.763169 2 N dyy 53 -2.317344 2 N dxx 58 -2.320685 2 N dzz 56 -2.269971 2 N dyy Vector 523 Occ=0.000000D+00 E= 1.288570D+01 MO Center= -1.4D+00, 9.4D-01, -1.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.314713 16 N s 422 5.639380 16 N s 39 4.321922 2 N s 35 3.311457 2 N s 434 -2.778607 16 N dxx 437 -2.785973 16 N dyy 439 -2.790257 16 N dzz 445 -2.441621 16 N dzz 440 -2.427931 16 N dxx 443 -2.397356 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.785845D+01 MO Center= 3.2D+00, -9.4D-02, 1.3D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.091085 12 N s 364 5.396887 14 O s 335 5.297437 13 O s 339 4.882006 13 O s 368 4.866524 14 O s 372 -3.873496 14 O s 343 -3.678200 13 O s 376 -2.349996 14 O dxx 379 -2.351596 14 O dyy 381 -2.355436 14 O dzz Vector 525 Occ=0.000000D+00 E= 1.793739D+01 MO Center= -8.4D-01, 1.4D+00, 1.7D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.982387 16 N s 451 4.353091 17 O s 455 4.281623 17 O s 459 -4.254927 17 O s 397 -4.126997 15 O s 393 -3.714132 15 O s 43 -3.392872 2 N s 480 3.242913 18 O s 223 -3.211278 9 C s 484 3.117321 18 O s Vector 526 Occ=0.000000D+00 E= 1.796243D+01 MO Center= -1.3D+00, -1.7D+00, -3.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.526642 2 N s 6 4.875320 1 O s 10 4.892330 1 O s 430 4.768530 16 N s 14 -4.460888 1 O s 64 4.308544 3 O s 68 4.184901 3 O s 72 -4.113188 3 O s 455 3.059301 17 O s 451 2.994344 17 O s Vector 527 Occ=0.000000D+00 E= 1.801930D+01 MO Center= -3.5D-02, 2.0D+00, 5.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.680627 15 O s 393 5.777022 15 O s 430 5.777195 16 N s 488 -4.567848 18 O s 484 4.298345 18 O s 223 4.234793 9 C s 480 4.046540 18 O s 194 -2.950511 8 C s 252 -2.749121 10 C s 225 -2.640837 9 C py Vector 528 Occ=0.000000D+00 E= 1.809358D+01 MO Center= 3.1D+00, 1.0D-02, 1.2D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 6.592368 13 O s 372 -6.512396 14 O s 339 -5.809710 13 O s 368 5.630037 14 O s 335 -5.222564 13 O s 364 5.078929 14 O s 317 3.465074 12 N pz 316 -3.033878 12 N py 347 2.349915 13 O dxx 350 2.344971 13 O dyy Vector 529 Occ=0.000000D+00 E= 1.815527D+01 MO Center= -1.3D+00, -2.7D+00, -5.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.745019 1 O s 72 -7.715876 3 O s 68 6.046709 3 O s 10 -5.931304 1 O s 44 -5.348164 2 N px 64 5.028723 3 O s 6 -4.960531 1 O s 45 3.006321 2 N py 76 -2.294824 3 O dxx 79 -2.286408 3 O dyy Vector 530 Occ=0.000000D+00 E= 1.818125D+01 MO Center= -1.5D+00, 2.2D+00, 5.3D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 7.875857 17 O s 488 -7.239872 18 O s 455 -5.943030 17 O s 484 5.778418 18 O s 431 -4.680365 16 N px 451 -4.692910 17 O s 480 4.654744 18 O s 432 -3.648348 16 N py 72 -2.723718 3 O s 397 -2.566290 15 O s Vector 531 Occ=0.000000D+00 E= 3.550735D+01 MO Center= -1.2D+00, -2.7D-02, -2.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.209024 7 C s 169 6.097145 7 C s 161 5.237240 7 C s 126 4.644952 5 C s 157 -4.168602 7 C s 184 -2.819421 7 C dzz 133 2.776939 5 C pz 182 -2.668983 7 C dyy 179 -2.615818 7 C dxx 178 -2.581173 7 C dzz Vector 532 Occ=0.000000D+00 E= 3.562556D+01 MO Center= 4.0D-01, -2.7D-01, 3.4D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.500887 8 C s 252 4.205882 10 C s 314 -4.163539 12 N s 277 4.123800 11 C s 97 4.035389 4 C s 165 -3.180438 7 C s 219 3.008331 9 C s 273 -2.553244 11 C s 281 2.386371 11 C s 248 2.351784 10 C s Vector 533 Occ=0.000000D+00 E= 3.618620D+01 MO Center= 5.7D-01, -1.2D-01, 2.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.858530 9 C s 277 -4.257899 11 C s 219 4.093771 9 C s 281 -3.831346 11 C s 215 -3.067662 9 C s 273 3.035564 11 C s 237 -2.351882 9 C dxx 295 2.173741 11 C dxx 126 2.148670 5 C s 236 -1.934122 9 C dzz Vector 534 Occ=0.000000D+00 E= 3.627752D+01 MO Center= -4.6D-01, 4.2D-01, -2.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.695952 8 C s 252 -4.664170 10 C s 126 -4.447356 5 C s 190 3.855201 8 C s 281 3.830685 11 C s 165 3.738533 7 C s 186 -3.414237 8 C s 97 -3.062792 4 C s 430 -2.972765 16 N s 211 -2.725445 8 C dyy Vector 535 Occ=0.000000D+00 E= 3.633162D+01 MO Center= -3.4D-01, -6.3D-01, -2.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.333290 4 C s 223 4.661694 9 C s 252 -4.101800 10 C s 126 -3.923525 5 C s 93 3.787896 4 C s 165 3.482388 7 C s 89 -3.407285 4 C s 43 -3.364824 2 N s 114 -2.830345 4 C dyy 194 -2.711811 8 C s Vector 536 Occ=0.000000D+00 E= 3.675241D+01 MO Center= -3.8D-02, -1.3D-01, -1.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.699614 5 C s 252 -5.684517 10 C s 122 4.691316 5 C s 248 -4.576509 10 C s 165 -3.442459 7 C s 118 -3.282010 5 C s 244 3.137473 10 C s 223 2.850121 9 C s 281 2.498526 11 C s 266 2.369868 10 C dxx Vector 537 Occ=0.000000D+00 E= 3.688742D+01 MO Center= 7.4D-02, -6.6D-03, 3.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -5.201067 9 C s 97 4.870181 4 C s 194 4.856244 8 C s 281 -4.786951 11 C s 190 3.157154 8 C s 219 -3.102762 9 C s 252 3.041448 10 C s 93 2.859434 4 C s 277 -2.864755 11 C s 43 -2.551644 2 N s Vector 538 Occ=0.000000D+00 E= 5.108481D+01 MO Center= -9.4D-01, -1.1D+00, -2.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.954247 2 N s 426 -4.427152 16 N s 35 4.351332 2 N s 31 -3.638400 2 N s 422 -2.850077 16 N s 418 2.381041 16 N s 58 -2.286911 2 N dzz 53 -2.236776 2 N dxx 56 -2.236413 2 N dyy 30 2.141107 2 N s Vector 539 Occ=0.000000D+00 E= 5.116632D+01 MO Center= 1.8D+00, 4.0D-01, 8.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.198278 12 N s 306 4.904217 12 N s 426 -4.097031 16 N s 302 -4.002572 12 N s 324 -2.465077 12 N dxx 327 -2.445892 12 N dyy 422 -2.401891 16 N s 301 2.352668 12 N s 318 -2.343780 12 N dxx 321 -2.348014 12 N dyy Vector 540 Occ=0.000000D+00 E= 5.140291D+01 MO Center= -7.3D-01, 1.8D-01, -3.1D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.112090 16 N s 39 5.884220 2 N s 422 3.700419 16 N s 418 -3.228439 16 N s 310 3.181881 12 N s 35 3.070335 2 N s 31 -2.665152 2 N s 306 2.154095 12 N s 445 -2.157802 16 N dzz 440 -2.141874 16 N dxx Vector 541 Occ=0.000000D+00 E= 6.739699D+01 MO Center= 3.2D+00, -8.4D-02, 1.3D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.834352 12 N s 339 4.916465 13 O s 368 4.825393 14 O s 372 -4.142485 14 O s 343 -4.002228 13 O s 364 3.686039 14 O s 335 3.625089 13 O s 360 -3.073658 14 O s 331 -3.039856 13 O s 257 -1.971212 10 C px Vector 542 Occ=0.000000D+00 E= 6.778582D+01 MO Center= -1.2D+00, -7.3D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.265138 2 N s 430 -5.302927 16 N s 68 4.138485 3 O s 14 -3.942595 1 O s 10 3.918656 1 O s 72 -3.756932 3 O s 459 3.607429 17 O s 455 -3.191551 17 O s 103 3.042835 4 C py 64 2.837409 3 O s Vector 543 Occ=0.000000D+00 E= 6.786652D+01 MO Center= -1.3D+00, 3.0D-01, -7.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.962331 16 N s 43 7.522459 2 N s 455 4.668026 17 O s 459 -4.560197 17 O s 14 -4.098477 1 O s 10 4.073671 1 O s 488 -3.292590 18 O s 484 3.182297 18 O s 451 3.076104 17 O s 72 -2.999821 3 O s Vector 544 Occ=0.000000D+00 E= 6.817067D+01 MO Center= 7.7D-01, 1.4D+00, 7.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 5.940929 15 O s 488 -5.229175 18 O s 430 4.703190 16 N s 223 4.437607 9 C s 484 4.224332 18 O s 372 3.959175 14 O s 368 -3.913424 14 O s 343 -3.854938 13 O s 393 3.350877 15 O s 339 3.021839 13 O s Vector 545 Occ=0.000000D+00 E= 6.833582D+01 MO Center= 1.9D+00, 7.2D-01, 8.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 6.195605 13 O s 372 -6.106896 14 O s 339 -5.159400 13 O s 368 4.661155 14 O s 488 -4.358112 18 O s 484 3.460519 18 O s 317 3.330162 12 N pz 335 -3.154067 13 O s 459 2.940770 17 O s 364 2.846437 14 O s Vector 546 Occ=0.000000D+00 E= 6.853269D+01 MO Center= -1.4D+00, -2.9D+00, -5.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -9.123615 3 O s 14 8.922852 1 O s 68 6.568146 3 O s 44 -6.366561 2 N px 10 -6.147401 1 O s 64 3.625915 3 O s 45 3.568056 2 N py 6 -3.397681 1 O s 60 -3.175382 3 O s 2 2.975457 1 O s Vector 547 Occ=0.000000D+00 E= 6.876271D+01 MO Center= -6.9D-01, 2.4D+00, 3.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.689420 17 O s 488 -6.965991 18 O s 455 -6.115080 17 O s 484 5.044830 18 O s 431 -4.824691 16 N px 397 -4.797462 15 O s 432 -4.079558 16 N py 451 -3.110101 17 O s 447 2.794105 17 O s 393 -2.662454 15 O s center of mass -------------- x = 0.06042684 y = 0.00224370 z = 0.06926784 moments of inertia (a.u.) ------------------ 4092.786983642288 -17.736879413682 -1098.077473219229 -17.736879413682 3716.806824436379 -354.981963683843 -1098.077473219229 -354.981963683843 6240.182937819205 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 0.286006 -1.456976 -1.456976 3.199958 1 0 1 0 0.355216 -0.210423 -0.210423 0.776062 1 0 0 1 -0.516167 -1.099846 -1.099846 1.683525 2 2 0 0 -103.278305 -797.515409 -797.515409 1491.752513 2 1 1 0 -0.445966 -3.807386 -3.807386 7.168805 2 1 0 1 -9.096961 -290.347837 -290.347837 571.598712 2 0 2 0 -107.049085 -894.196138 -894.196138 1681.343191 2 0 1 1 -2.132357 -91.215440 -91.215440 180.298524 2 0 0 2 -78.250158 -255.198420 -255.198420 432.146682 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 19.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 17.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.841562 -6.964163 -0.383982 0.000069 -0.000952 0.000666 2 N -2.026492 -5.005580 -0.950724 0.003199 0.006403 0.003272 3 O -4.229592 -5.074264 -1.794796 -0.001230 -0.000093 -0.000965 4 C -0.896137 -2.620359 -0.638847 0.007924 -0.003820 -0.002517 5 C -2.393580 -0.307725 -1.361032 -0.005026 0.000202 0.022262 6 H -4.373356 -0.510844 -0.884700 0.000423 0.000190 -0.010030 7 C -2.462953 -0.009415 -4.326149 -0.002666 0.000369 -0.009177 8 C -1.263997 2.034211 -0.173115 0.004314 0.005745 -0.004052 9 C 1.196293 2.104483 0.817147 -0.008642 -0.000079 0.001489 10 C 2.568651 -0.177175 0.968228 0.000033 -0.001698 0.003025 11 C 1.465596 -2.494861 0.354204 -0.003414 -0.002201 -0.007671 12 N 5.117774 -0.166247 1.966933 0.000230 0.000478 0.000419 13 O 6.714852 1.149062 0.903086 0.001161 -0.001693 -0.003278 14 O 5.562093 -1.527488 3.812308 -0.001527 0.001549 0.003479 15 O 2.249089 4.185630 1.742599 0.003667 -0.003293 0.001639 16 N -2.787481 4.120852 -0.033098 0.003332 -0.006960 0.001142 17 O -1.898680 6.234869 0.787840 -0.001325 0.000120 -0.000976 18 O -5.029520 3.991215 -0.739457 -0.000782 -0.001024 -0.000356 19 H -3.361164 -1.659413 -5.153576 0.000006 0.000717 0.000997 20 H -0.549203 0.177823 -5.057786 -0.000532 -0.000136 0.001398 21 H -3.552548 1.662458 -4.812270 0.000088 -0.000759 0.000933 22 H 2.480788 -4.219161 0.718547 -0.000594 0.001700 -0.001434 23 H 0.932168 5.548190 1.528150 0.001294 0.005235 -0.000266 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.10 | 183.64 | ---------------------------------------- | WALL | 0.10 | 183.90 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 3 -961.30441881 -2.4D-03 0.00707 0.00183 0.02834 0.09001 6378.6 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.24793 0.00098 2 Stretch 2 3 1.24900 0.00150 3 Stretch 2 4 1.40648 -0.00602 4 Stretch 4 5 1.50720 0.00117 5 Stretch 4 11 1.35739 -0.00696 6 Stretch 5 6 1.08290 -0.00276 7 Stretch 5 7 1.57742 0.00591 8 Stretch 5 8 1.51272 -0.00049 9 Stretch 7 19 1.08629 -0.00098 10 Stretch 7 20 1.08872 -0.00100 11 Stretch 7 21 1.08690 -0.00089 12 Stretch 8 9 1.40392 -0.00128 13 Stretch 8 16 1.36920 -0.00707 14 Stretch 9 10 1.41124 0.00127 15 Stretch 9 15 1.32780 0.00420 16 Stretch 10 11 1.39661 -0.00030 17 Stretch 10 12 1.44878 0.00010 18 Stretch 11 22 1.07627 -0.00199 19 Stretch 12 13 1.23112 0.00134 20 Stretch 12 14 1.23603 0.00156 21 Stretch 15 23 1.00917 0.00288 22 Stretch 16 17 1.28895 -0.00071 23 Stretch 16 18 1.24582 0.00091 24 Bend 1 2 3 122.05834 -0.00013 25 Bend 1 2 4 120.22788 0.00023 26 Bend 2 4 5 118.38061 -0.00068 27 Bend 2 4 11 118.74451 -0.00091 28 Bend 3 2 4 117.71325 -0.00010 29 Bend 4 5 6 111.65565 0.00132 30 Bend 4 5 7 110.22516 -0.00019 31 Bend 4 5 8 110.61498 -0.00029 32 Bend 4 11 10 121.18815 0.00063 33 Bend 4 11 22 119.17299 -0.00036 34 Bend 5 4 11 122.85467 0.00158 35 Bend 5 7 19 109.31053 -0.00028 36 Bend 5 7 20 109.94968 -0.00067 37 Bend 5 7 21 109.22196 -0.00041 38 Bend 5 8 9 122.90510 -0.00040 39 Bend 5 8 16 116.77673 -0.00347 40 Bend 6 5 7 102.64766 -0.00255 41 Bend 6 5 8 111.52312 0.00138 42 Bend 7 5 8 109.91134 0.00019 43 Bend 8 9 10 118.40460 -0.00180 44 Bend 8 9 15 123.27994 0.00522 45 Bend 8 16 17 120.21968 0.00158 46 Bend 8 16 18 120.00652 -0.00139 47 Bend 9 8 16 120.29618 0.00385 48 Bend 9 10 11 121.53871 0.00064 49 Bend 9 10 12 119.76099 -0.00064 50 Bend 9 15 23 105.15241 0.00422 51 Bend 10 9 15 118.21640 -0.00341 52 Bend 10 11 22 119.61828 -0.00027 53 Bend 10 12 13 118.33461 -0.00030 54 Bend 10 12 14 117.57998 -0.00046 55 Bend 11 10 12 118.52352 0.00003 56 Bend 13 12 14 124.06781 0.00076 57 Bend 17 16 18 119.76323 -0.00019 58 Bend 19 7 20 109.68343 0.00054 59 Bend 19 7 21 109.07155 0.00027 60 Bend 20 7 21 109.58532 0.00055 61 Torsion 1 2 4 5 179.68697 0.00049 62 Torsion 1 2 4 11 -1.90071 0.00010 63 Torsion 2 4 5 6 37.51353 -0.00224 64 Torsion 2 4 5 7 -75.89893 0.00023 65 Torsion 2 4 5 8 162.34075 0.00031 66 Torsion 2 4 11 10 -172.77749 0.00046 67 Torsion 2 4 11 22 5.56599 0.00035 68 Torsion 3 2 4 5 -0.57111 0.00045 69 Torsion 3 2 4 11 177.84121 0.00006 70 Torsion 4 5 7 19 60.60009 0.00020 71 Torsion 4 5 7 20 -59.85570 0.00012 72 Torsion 4 5 7 21 179.86461 0.00011 73 Torsion 4 5 8 9 16.87774 -0.00140 74 Torsion 4 5 8 16 -161.41874 -0.00073 75 Torsion 4 11 10 9 6.26860 -0.00074 76 Torsion 4 11 10 12 -178.57666 -0.00033 77 Torsion 5 4 11 10 5.55966 0.00002 78 Torsion 5 4 11 22 -176.09685 -0.00010 79 Torsion 5 8 9 10 -7.33361 0.00047 80 Torsion 5 8 9 15 176.35431 0.00035 81 Torsion 5 8 16 17 -175.01410 -0.00003 82 Torsion 5 8 16 18 3.80030 -0.00028 83 Torsion 6 5 4 11 -140.82936 -0.00180 84 Torsion 6 5 7 19 -58.46032 0.00014 85 Torsion 6 5 7 20 -178.91611 0.00007 86 Torsion 6 5 7 21 60.80419 0.00006 87 Torsion 6 5 8 9 141.78023 0.00112 88 Torsion 6 5 8 16 -36.51624 0.00179 89 Torsion 7 5 4 11 105.75818 0.00067 90 Torsion 7 5 8 9 -105.06710 -0.00109 91 Torsion 7 5 8 16 76.63643 -0.00042 92 Torsion 8 5 4 11 -16.00214 0.00076 93 Torsion 8 5 7 19 -177.22336 -0.00017 94 Torsion 8 5 7 20 62.32085 -0.00024 95 Torsion 8 5 7 21 -57.95884 -0.00025 96 Torsion 8 9 10 11 -5.27154 0.00059 97 Torsion 8 9 10 12 179.63257 0.00014 98 Torsion 8 9 15 23 -0.75872 -0.00081 99 Torsion 9 8 16 17 6.64235 0.00069 100 Torsion 9 8 16 18 -174.54325 0.00045 101 Torsion 9 10 11 22 -172.06761 -0.00062 102 Torsion 9 10 12 13 -59.13956 -0.00168 103 Torsion 9 10 12 14 122.32379 -0.00177 104 Torsion 10 9 8 16 170.90495 -0.00035 105 Torsion 10 9 15 23 -177.07733 -0.00098 106 Torsion 11 10 9 15 171.22982 0.00102 107 Torsion 11 10 12 13 125.61722 -0.00215 108 Torsion 11 10 12 14 -52.91943 -0.00224 109 Torsion 12 10 9 15 -3.86607 0.00057 110 Torsion 12 10 11 22 3.08712 -0.00021 111 Torsion 15 9 8 16 -5.40712 -0.00046 Restricting large step in mode 1 eval= 2.1D-02 step=-3.4D-01 new=-3.0D-01 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 19.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.51937E-07 Largest S eigenvalue : 5.66485E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.52D-07 1.04D-06 1.48D-06 1.79D-06 4.35D-06 5.66D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 6389.8 Time prior to 1st pass: 6389.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.3026567434 -2.23D+03 5.94D-04 2.71D-02 6480.4 d= 0,ls=0.0,diis 2 -961.3064913822 -3.83D-03 1.32D-04 1.51D-03 6568.8 d= 0,ls=0.0,diis 3 -961.3060682948 4.23D-04 9.42D-05 6.21D-03 6659.2 d= 0,ls=0.0,diis 4 -961.3066420404 -5.74D-04 2.12D-05 1.77D-04 6749.8 d= 0,ls=0.0,diis 5 -961.3066547986 -1.28D-05 9.55D-06 4.34D-05 6841.4 d= 0,ls=0.0,diis 6 -961.3066588097 -4.01D-06 4.08D-06 3.92D-06 6930.6 d= 0,ls=0.0,diis 7 -961.3066591681 -3.58D-07 1.76D-06 9.93D-07 7019.9 Total DFT energy = -961.306659168077 One electron energy = -3848.276784795113 Coulomb energy = 1741.069116270533 Exchange-Corr. energy = -121.224833187823 Nuclear repulsion energy = 1267.125842544326 Numeric. integr. density = 125.999955115425 Total iterative time = 630.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.906197D+01 MO Center= 1.2D+00, 2.2D+00, 9.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552726 15 O s 389 0.463100 15 O s 397 0.048935 15 O s 223 0.031967 9 C s Vector 2 Occ=2.000000D+00 E=-1.905794D+01 MO Center= 3.5D+00, 6.4D-01, 4.8D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552659 13 O s 331 0.463282 13 O s 343 -0.048846 13 O s 339 0.043140 13 O s 314 0.030150 12 N s Vector 3 Occ=2.000000D+00 E=-1.905709D+01 MO Center= 3.0D+00, -8.4D-01, 2.0D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552659 14 O s 360 0.463290 14 O s 372 -0.048166 14 O s 368 0.042576 14 O s 314 0.028862 12 N s Vector 4 Occ=2.000000D+00 E=-1.903471D+01 MO Center= -9.9D-01, 3.3D+00, 4.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552717 17 O s 447 0.463205 17 O s 459 -0.060059 17 O s 455 0.047465 17 O s 430 0.044951 16 N s Vector 5 Occ=2.000000D+00 E=-1.903249D+01 MO Center= -2.3D+00, -2.7D+00, -9.5D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552699 3 O s 60 0.463227 3 O s 72 -0.059800 3 O s 68 0.045849 3 O s 43 0.042083 2 N s 44 -0.031055 2 N px Vector 6 Occ=2.000000D+00 E=-1.903229D+01 MO Center= -2.7D+00, 2.1D+00, -3.9D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552701 18 O s 476 0.463219 18 O s 488 -0.059376 18 O s 484 0.046515 18 O s 430 0.043801 16 N s 431 -0.029216 16 N px Vector 7 Occ=2.000000D+00 E=-1.902856D+01 MO Center= -4.6D-01, -3.7D+00, -1.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552703 1 O s 2 0.463245 1 O s 14 -0.059299 1 O s 10 0.045444 1 O s 43 0.045281 2 N s Vector 8 Occ=2.000000D+00 E=-1.444906D+01 MO Center= 2.7D+00, -8.9D-02, 1.0D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559277 12 N s 302 0.457644 12 N s 310 0.048973 12 N s 306 0.025040 12 N s Vector 9 Occ=2.000000D+00 E=-1.442602D+01 MO Center= -1.1D+00, -2.7D+00, -5.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559280 2 N s 31 0.457657 2 N s 39 0.054485 2 N s Vector 10 Occ=2.000000D+00 E=-1.442426D+01 MO Center= -1.5D+00, 2.2D+00, -1.5D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559284 16 N s 418 0.457624 16 N s 426 0.055298 16 N s Vector 11 Occ=2.000000D+00 E=-1.018017D+01 MO Center= 6.4D-01, 1.1D+00, 4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565303 9 C s 215 0.452686 9 C s 223 0.042272 9 C s 219 0.037254 9 C s Vector 12 Occ=2.000000D+00 E=-1.012405D+01 MO Center= 1.4D+00, -9.3D-02, 5.1D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.565138 10 C s 244 0.452324 10 C s 252 0.058195 10 C s 248 0.035093 10 C s 314 -0.027931 12 N s 266 -0.025326 10 C dxx Vector 13 Occ=2.000000D+00 E=-1.012113D+01 MO Center= -6.7D-01, 1.1D+00, -9.3D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565250 8 C s 186 0.452448 8 C s 194 0.057652 8 C s 190 0.031795 8 C s Vector 14 Occ=2.000000D+00 E=-1.011667D+01 MO Center= -4.8D-01, -1.4D+00, -3.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.564550 4 C s 89 0.451908 4 C s 97 0.064907 4 C s 93 0.030674 4 C s 43 -0.029552 2 N s 272 0.027805 11 C s Vector 15 Occ=2.000000D+00 E=-1.010947D+01 MO Center= 7.7D-01, -1.3D+00, 2.0D-01, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564393 11 C s 273 0.451982 11 C s 277 0.040058 11 C s 281 0.034004 11 C s 88 -0.027934 4 C s Vector 16 Occ=2.000000D+00 E=-1.010231D+01 MO Center= -1.3D+00, -1.6D-01, -7.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565328 5 C s 118 0.452556 5 C s 126 0.037240 5 C s 122 0.036816 5 C s 165 -0.027903 7 C s Vector 17 Occ=2.000000D+00 E=-1.006349D+01 MO Center= -1.3D+00, -6.6D-03, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565196 7 C s 157 0.452935 7 C s 165 0.065368 7 C s 161 0.030927 7 C s 169 0.029023 7 C s Vector 18 Occ=2.000000D+00 E=-1.122718D+00 MO Center= 3.0D+00, -8.7D-02, 1.1D+00, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.391103 12 N s 335 0.269412 13 O s 364 0.262862 14 O s 310 0.172034 12 N s 339 0.155771 13 O s 368 0.153308 14 O s 302 -0.139975 12 N s 314 0.134810 12 N s 301 -0.092711 12 N s 257 -0.091934 10 C px Vector 19 Occ=2.000000D+00 E=-1.092198D+00 MO Center= -1.2D+00, -2.9D+00, -5.3D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.394603 2 N s 64 0.264251 3 O s 6 0.259619 1 O s 39 0.158115 2 N s 10 0.157233 1 O s 68 0.156028 3 O s 31 -0.140033 2 N s 43 0.104847 2 N s 30 -0.092633 2 N s 60 -0.090751 3 O s Vector 20 Occ=2.000000D+00 E=-1.086978D+00 MO Center= -1.6D+00, 2.4D+00, -1.5D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.389215 16 N s 480 0.274792 18 O s 451 0.242083 17 O s 484 0.170469 18 O s 426 0.166471 16 N s 455 0.141148 17 O s 418 -0.138135 16 N s 430 0.115111 16 N s 476 -0.094820 18 O s 417 -0.091264 16 N s Vector 21 Occ=2.000000D+00 E=-9.844210D-01 MO Center= 8.2D-01, 2.0D+00, 7.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.478327 15 O s 397 0.341571 15 O s 389 -0.163303 15 O s 223 0.161380 9 C s 219 0.157249 9 C s 252 -0.107194 10 C s 388 -0.105755 15 O s 225 -0.096963 9 C py 480 -0.096626 18 O s 215 -0.074654 9 C s Vector 22 Occ=2.000000D+00 E=-9.487423D-01 MO Center= 3.0D+00, -9.4D-02, 1.2D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 335 0.358908 13 O s 364 -0.360385 14 O s 368 -0.246378 14 O s 339 0.243524 13 O s 308 0.141495 12 N py 309 -0.141861 12 N pz 360 0.122245 14 O s 331 -0.121609 13 O s 304 0.099787 12 N py 305 -0.099856 12 N pz Vector 23 Occ=2.000000D+00 E=-9.166838D-01 MO Center= -1.2D+00, -3.0D+00, -5.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.357939 1 O s 64 -0.356018 3 O s 10 0.271077 1 O s 68 -0.269826 3 O s 36 0.167636 2 N px 2 -0.122682 1 O s 60 0.121868 3 O s 32 0.116547 2 N px 37 -0.094309 2 N py 1 -0.079432 1 O s Vector 24 Occ=2.000000D+00 E=-9.077497D-01 MO Center= -1.5D+00, 2.6D+00, 9.1D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.381051 17 O s 480 -0.326380 18 O s 455 0.288120 17 O s 484 -0.251802 18 O s 423 0.146518 16 N px 447 -0.129898 17 O s 476 0.111731 18 O s 393 -0.105470 15 O s 419 0.101263 16 N px 424 0.100796 16 N py Vector 25 Occ=2.000000D+00 E=-7.902104D-01 MO Center= 8.9D-02, -2.0D-01, 1.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.217591 10 C s 93 0.210408 4 C s 277 0.204714 11 C s 190 0.186178 8 C s 122 0.162961 5 C s 219 0.140204 9 C s 393 -0.107545 15 O s 397 -0.081543 15 O s 244 -0.079904 10 C s 252 0.079671 10 C s Vector 26 Occ=2.000000D+00 E=-7.358874D-01 MO Center= -6.9D-02, 7.6D-01, 1.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.264031 8 C s 248 -0.208838 10 C s 430 -0.171782 16 N s 277 -0.149682 11 C s 422 0.136859 16 N s 451 -0.137162 17 O s 480 -0.135510 18 O s 314 0.124257 12 N s 424 -0.124507 16 N py 484 -0.116564 18 O s Vector 27 Occ=2.000000D+00 E=-7.221605D-01 MO Center= -8.8D-03, -7.9D-01, -4.6D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.269466 4 C s 248 -0.183056 10 C s 43 -0.157146 2 N s 219 -0.142038 9 C s 37 0.131399 2 N py 314 0.128166 12 N s 64 -0.124410 3 O s 35 0.123162 2 N s 6 -0.119451 1 O s 68 -0.109009 3 O s Vector 28 Occ=2.000000D+00 E=-6.508972D-01 MO Center= -1.0D+00, -9.4D-02, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.293452 7 C s 122 0.244828 5 C s 422 -0.132847 16 N s 430 0.118208 16 N s 43 0.117083 2 N s 126 0.114569 5 C s 169 0.113222 7 C s 451 0.109583 17 O s 35 -0.107452 2 N s 157 -0.106828 7 C s Vector 29 Occ=2.000000D+00 E=-6.219623D-01 MO Center= 8.5D-01, -1.8D-01, 3.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.227690 12 N s 219 -0.166338 9 C s 277 -0.155549 11 C s 335 -0.150607 13 O s 364 -0.149093 14 O s 310 0.147613 12 N s 307 -0.143889 12 N px 249 0.139897 10 C px 339 -0.138836 13 O s 35 0.134908 2 N s Vector 30 Occ=2.000000D+00 E=-6.008748D-01 MO Center= 3.0D-01, -2.0D-01, 1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.283314 9 C s 277 -0.281463 11 C s 35 0.155520 2 N s 250 0.133285 10 C py 393 -0.119378 15 O s 64 -0.116391 3 O s 223 0.106829 9 C s 68 -0.104861 3 O s 273 0.100774 11 C s 215 -0.095510 9 C s Vector 31 Occ=2.000000D+00 E=-5.471526D-01 MO Center= -7.4D-01, 1.7D-01, -1.1D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.305429 7 C s 122 -0.206799 5 C s 422 0.118060 16 N s 157 -0.106925 7 C s 306 -0.104516 12 N s 165 0.098698 7 C s 126 -0.095683 5 C s 190 -0.094709 8 C s 455 -0.093751 17 O s 219 0.092921 9 C s Vector 32 Occ=2.000000D+00 E=-5.098798D-01 MO Center= -2.0D-01, 1.2D+00, 1.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.197164 16 N s 480 -0.167049 18 O s 484 -0.164170 18 O s 220 0.151800 9 C px 190 -0.142363 8 C s 194 -0.142498 8 C s 395 -0.138915 15 O py 122 0.117878 5 C s 426 0.114769 16 N s 455 -0.112994 17 O s Vector 33 Occ=2.000000D+00 E=-4.837793D-01 MO Center= 1.4D+00, -3.7D-01, 4.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.234761 12 N s 339 -0.206641 13 O s 335 -0.200816 13 O s 368 -0.190818 14 O s 364 -0.182702 14 O s 248 -0.177927 10 C s 35 -0.151160 2 N s 68 0.136823 3 O s 64 0.129022 3 O s 310 0.126555 12 N s Vector 34 Occ=2.000000D+00 E=-4.520010D-01 MO Center= 7.2D-03, -6.7D-01, 1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.183442 3 O s 35 -0.163613 2 N s 64 0.161877 3 O s 10 0.144207 1 O s 169 -0.140361 7 C s 6 0.132299 1 O s 484 0.129062 18 O s 307 -0.126030 12 N px 368 0.122576 14 O s 480 0.114074 18 O s Vector 35 Occ=2.000000D+00 E=-4.467294D-01 MO Center= 1.1D+00, 6.3D-01, 5.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 0.170600 12 N py 430 -0.156000 16 N s 309 0.131738 12 N pz 455 0.128486 17 O s 424 -0.123224 16 N py 488 0.123757 18 O s 199 -0.115742 8 C px 304 0.112639 12 N py 312 0.112561 12 N py 451 0.111743 17 O s Vector 36 Occ=2.000000D+00 E=-4.402943D-01 MO Center= -1.0D-02, 2.2D-01, 1.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 395 0.195528 15 O py 399 0.139898 15 O py 10 0.139037 1 O s 451 -0.137757 17 O s 6 0.134843 1 O s 391 0.134618 15 O py 455 -0.127914 17 O s 277 -0.123374 11 C s 93 0.116981 4 C s 35 -0.105795 2 N s Vector 37 Occ=2.000000D+00 E=-4.228158D-01 MO Center= 4.4D-01, -5.7D-01, 2.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.148605 12 N px 43 -0.132779 2 N s 10 0.127599 1 O s 37 0.127881 2 N py 368 -0.123499 14 O s 6 0.117317 1 O s 169 -0.114757 7 C s 249 -0.113251 10 C px 314 0.105839 12 N s 364 -0.106007 14 O s Vector 38 Occ=2.000000D+00 E=-4.184166D-01 MO Center= 2.1D+00, 2.5D-01, 8.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 0.210825 12 N pz 339 0.209719 13 O s 368 -0.172567 14 O s 335 0.169526 13 O s 337 0.153490 13 O py 305 0.138551 12 N pz 364 -0.136929 14 O s 366 0.128115 14 O py 169 -0.118467 7 C s 313 0.118920 12 N pz Vector 39 Occ=2.000000D+00 E=-4.114499D-01 MO Center= -3.6D-01, 1.2D+00, 2.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 425 0.247464 16 N pz 421 0.162500 16 N pz 429 0.161933 16 N pz 368 0.125071 14 O s 126 -0.118744 5 C s 169 -0.115649 7 C s 454 0.112366 17 O pz 339 -0.106999 13 O s 483 0.106587 18 O pz 364 0.105274 14 O s Vector 40 Occ=2.000000D+00 E=-4.100895D-01 MO Center= -9.5D-01, -2.1D+00, -4.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.291510 2 N pz 34 0.191336 2 N pz 42 0.186835 2 N pz 169 -0.146213 7 C s 9 0.142438 1 O pz 67 0.127674 3 O pz 43 -0.116919 2 N s 126 -0.115546 5 C s 13 0.107366 1 O pz 71 0.098511 3 O pz Vector 41 Occ=2.000000D+00 E=-4.023386D-01 MO Center= -1.4D+00, 1.4D-01, -3.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 0.186326 16 N px 484 0.186668 18 O s 480 0.155264 18 O s 36 -0.151164 2 N px 68 -0.140141 3 O s 481 -0.123814 18 O px 419 0.122929 16 N px 64 -0.117905 3 O s 192 0.109047 8 C py 483 -0.109234 18 O pz Vector 42 Occ=2.000000D+00 E=-3.993038D-01 MO Center= 1.1D+00, -3.3D-01, 3.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 0.192858 12 N py 93 -0.142802 4 C s 304 0.126412 12 N py 278 0.123053 11 C px 367 0.118290 14 O pz 535 0.117465 22 H s 338 0.114269 13 O pz 312 0.110365 12 N py 339 -0.109418 13 O s 424 0.102344 16 N py Vector 43 Occ=2.000000D+00 E=-3.877426D-01 MO Center= -1.4D+00, -7.6D-01, -3.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.188267 1 O s 68 -0.180475 3 O s 36 -0.172735 2 N px 484 -0.161683 18 O s 8 -0.151632 1 O py 65 0.144656 3 O px 423 -0.141609 16 N px 6 0.139915 1 O s 64 -0.135298 3 O s 481 0.132248 18 O px Vector 44 Occ=2.000000D+00 E=-3.683310D-01 MO Center= -5.8D-01, 7.6D-01, -8.6D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.154041 15 O px 481 -0.145423 18 O px 397 0.139821 15 O s 484 0.137028 18 O s 393 0.122649 15 O s 398 0.120536 15 O px 124 0.110352 5 C py 390 0.107945 15 O px 425 0.107669 16 N pz 10 0.106652 1 O s Vector 45 Occ=2.000000D+00 E=-3.453452D-01 MO Center= -2.1D-01, -3.6D-01, -4.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.150846 10 C py 123 -0.130577 5 C px 162 -0.126591 7 C px 279 -0.124116 11 C py 278 -0.114292 11 C px 246 0.106908 10 C py 65 0.097782 3 O px 94 0.094438 4 C px 147 0.094692 6 H s 119 -0.091834 5 C px Vector 46 Occ=2.000000D+00 E=-3.307400D-01 MO Center= 1.7D-01, 4.3D-01, -1.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.147096 15 O pz 222 0.136759 9 C pz 400 0.130922 15 O pz 279 0.114971 11 C py 250 -0.109868 10 C py 392 0.100346 15 O pz 525 0.098402 21 H s 395 -0.094398 15 O py 125 0.093686 5 C pz 218 0.090090 9 C pz Vector 47 Occ=2.000000D+00 E=-3.225044D-01 MO Center= 1.2D-01, 4.4D-01, -2.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.205933 15 O pz 400 0.174830 15 O pz 392 0.141159 15 O pz 163 -0.120434 7 C py 279 -0.120821 11 C py 222 0.104259 9 C pz 525 -0.103346 21 H s 221 -0.100331 9 C py 535 0.099643 22 H s 314 0.087041 12 N s Vector 48 Occ=2.000000D+00 E=-3.120824D-01 MO Center= -1.2D-01, 1.0D+00, -5.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.229413 15 O px 398 0.189136 15 O px 390 0.159311 15 O px 397 0.152529 15 O s 505 0.146023 19 H s 164 -0.112581 7 C pz 393 0.108774 15 O s 222 -0.107836 9 C pz 504 0.108057 19 H s 163 -0.102686 7 C py Vector 49 Occ=2.000000D+00 E=-2.850900D-01 MO Center= -6.1D-01, 1.6D-01, -9.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.210811 5 C pz 169 -0.197513 7 C s 164 -0.185976 7 C pz 515 0.142733 20 H s 121 0.140540 5 C pz 168 -0.132731 7 C pz 396 -0.132829 15 O pz 430 -0.131506 16 N s 160 -0.126350 7 C pz 129 0.120915 5 C pz Vector 50 Occ=2.000000D+00 E=-2.686859D-01 MO Center= -9.5D-01, 5.9D-02, -1.3D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.196897 7 C py 525 0.166866 21 H s 124 -0.156269 5 C py 167 0.144616 7 C py 159 0.142273 7 C py 505 -0.139297 19 H s 128 -0.133872 5 C py 524 0.120523 21 H s 394 0.112598 15 O px 120 -0.104822 5 C py Vector 51 Occ=2.000000D+00 E=-2.555684D-01 MO Center= -8.5D-01, 1.2D-01, -1.0D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.194319 5 C px 162 -0.171744 7 C px 127 0.153966 5 C px 515 -0.151557 20 H s 147 -0.147236 6 H s 119 0.133749 5 C px 158 -0.123639 7 C px 166 -0.121931 7 C px 146 -0.113809 6 H s 514 -0.107861 20 H s Vector 52 Occ=2.000000D+00 E=-2.349835D-01 MO Center= 1.0D+00, -3.4D-01, 4.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.182917 11 C pz 251 0.160111 10 C pz 169 -0.153510 7 C s 396 -0.141600 15 O pz 284 0.131680 11 C pz 400 -0.130845 15 O pz 255 0.126984 10 C pz 365 -0.125259 14 O px 276 0.120677 11 C pz 366 -0.115497 14 O py Vector 53 Occ=2.000000D+00 E=-2.147543D-01 MO Center= 2.0D+00, 3.9D-01, 7.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.230908 13 O px 340 0.205267 13 O px 332 0.162412 13 O px 365 0.153095 14 O px 337 -0.147825 13 O py 341 -0.140280 13 O py 367 0.138968 14 O pz 369 0.138661 14 O px 371 0.116081 14 O pz 361 0.108441 14 O px Vector 54 Occ=2.000000D+00 E=-2.129733D-01 MO Center= 3.1D+00, -1.4D-01, 1.2D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.325260 10 C px 338 -0.236951 13 O pz 314 -0.229754 12 N s 342 -0.222564 13 O pz 366 0.197441 14 O py 337 -0.190252 13 O py 365 -0.182829 14 O px 370 0.173988 14 O py 369 -0.167788 14 O px 341 -0.165630 13 O py Vector 55 Occ=2.000000D+00 E=-1.996122D-01 MO Center= -5.2D-01, 2.1D+00, 2.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.319623 16 N s 482 0.218014 18 O py 452 -0.208291 17 O px 486 0.204456 18 O py 456 -0.198850 17 O px 478 0.153146 18 O py 200 -0.151384 8 C py 453 0.150977 17 O py 314 -0.150066 12 N s 459 -0.147178 17 O s Vector 56 Occ=2.000000D+00 E=-1.964153D-01 MO Center= -8.8D-01, -2.0D+00, -2.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 -0.236296 3 O py 43 0.231473 2 N s 70 -0.223004 3 O py 8 -0.191176 1 O py 12 -0.167058 1 O py 62 -0.166263 3 O py 4 -0.135887 1 O py 7 -0.134450 1 O px 11 -0.133982 1 O px 365 -0.131788 14 O px Vector 57 Occ=2.000000D+00 E=-1.956522D-01 MO Center= -1.5D+00, 1.5D+00, -5.4D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.266265 17 O pz 458 0.252797 17 O pz 483 -0.234124 18 O pz 487 -0.214611 18 O pz 450 0.183711 17 O pz 479 -0.161337 18 O pz 453 -0.111510 17 O py 66 -0.108995 3 O py 70 -0.102007 3 O py 457 -0.100550 17 O py Vector 58 Occ=2.000000D+00 E=-1.943163D-01 MO Center= 1.2D+00, -5.2D-01, 4.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 0.209742 14 O px 369 0.203348 14 O px 338 -0.179083 13 O pz 342 -0.159503 13 O pz 43 0.158350 2 N s 67 -0.156139 3 O pz 340 -0.146241 13 O px 71 -0.144003 3 O pz 361 0.144684 14 O px 336 -0.139225 13 O px Vector 59 Occ=2.000000D+00 E=-1.895214D-01 MO Center= -4.7D-01, -2.4D+00, -2.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.267579 1 O pz 13 0.247087 1 O pz 67 -0.235122 3 O pz 71 -0.216434 3 O pz 5 0.184347 1 O pz 63 -0.161890 3 O pz 365 -0.122470 14 O px 369 -0.118885 14 O px 7 -0.100775 1 O px 65 0.096506 3 O px Vector 60 Occ=2.000000D+00 E=-1.759839D-01 MO Center= -1.5D+00, 2.1D+00, 7.4D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.311323 18 O py 486 0.295746 18 O py 452 0.244968 17 O px 456 0.226643 17 O px 478 0.216578 18 O py 488 -0.176793 18 O s 448 0.170231 17 O px 431 -0.153230 16 N px 132 -0.145606 5 C py 430 0.126278 16 N s Vector 61 Occ=2.000000D+00 E=-1.707351D-01 MO Center= -1.3D+00, -2.8D+00, -5.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.297092 3 O py 70 0.284663 3 O py 7 -0.263703 1 O px 11 -0.240369 1 O px 62 0.206470 3 O py 3 -0.185003 1 O px 72 0.182887 3 O s 44 0.176034 2 N px 14 -0.139686 1 O s 12 -0.123814 1 O py Vector 62 Occ=2.000000D+00 E=-1.565233D-01 MO Center= -3.1D-01, 7.1D-01, 9.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.196985 8 C pz 396 -0.183956 15 O pz 400 -0.179804 15 O pz 197 0.172854 8 C pz 201 0.148776 8 C pz 189 0.129806 8 C pz 222 0.126104 9 C pz 392 -0.126125 15 O pz 96 -0.124596 4 C pz 132 -0.124272 5 C py Vector 63 Occ=2.000000D+00 E=-9.874034D-02 MO Center= -1.1D-01, -1.5D-01, -4.4D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 -0.200747 10 C pz 100 0.195207 4 C pz 255 -0.189452 10 C pz 96 0.184540 4 C pz 197 0.153500 8 C pz 193 0.151928 8 C pz 247 -0.131119 10 C pz 92 0.120948 4 C pz 487 -0.113310 18 O pz 9 -0.110696 1 O pz Vector 64 Occ=0.000000D+00 E= 8.506204D-03 MO Center= -5.6D-01, -3.9D-01, -7.4D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 0.233562 12 N s 288 -0.214665 11 C pz 42 0.206709 2 N pz 507 0.203815 19 H s 226 0.196575 9 C pz 284 -0.196930 11 C pz 38 0.184909 2 N pz 429 -0.183815 16 N pz 280 -0.168070 11 C pz 222 0.166179 9 C pz Vector 65 Occ=0.000000D+00 E= 1.692266D-02 MO Center= 2.1D+00, -6.4D-02, 8.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 312 0.259805 12 N py 313 0.249233 12 N pz 537 0.250395 22 H s 317 0.231721 12 N pz 199 0.229233 8 C px 308 0.230321 12 N py 287 0.220977 11 C py 131 -0.215789 5 C px 309 0.201898 12 N pz 341 -0.189896 13 O py Vector 66 Occ=0.000000D+00 E= 6.260445D-02 MO Center= -2.3D-01, -2.8D-02, -1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.709564 7 C s 527 -0.530015 21 H s 507 -0.489320 19 H s 130 -0.461235 5 C s 149 0.356666 6 H s 259 -0.336765 10 C pz 131 0.303753 5 C px 433 -0.291998 16 N pz 165 0.278194 7 C s 429 -0.244247 16 N pz Vector 67 Occ=0.000000D+00 E= 9.052311D-02 MO Center= -4.4D-01, 1.8D-02, -2.5D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.642793 7 C s 133 4.455950 5 C pz 130 -3.951454 5 C s 517 -2.571591 20 H s 102 2.034391 4 C px 172 2.003336 7 C pz 199 1.989646 8 C px 430 1.863037 16 N s 43 1.816725 2 N s 314 1.571694 12 N s Vector 68 Occ=0.000000D+00 E= 1.076949D-01 MO Center= 1.4D-01, 8.7D-02, -4.4D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.990982 7 C s 130 -3.929326 5 C s 537 3.216256 22 H s 133 2.599136 5 C pz 287 2.160931 11 C py 257 2.124518 10 C px 527 -1.793778 21 H s 286 -1.761822 11 C px 200 1.749728 8 C py 149 1.686966 6 H s Vector 69 Occ=0.000000D+00 E= 1.109426D-01 MO Center= 8.4D-01, 2.3D-01, 2.8D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.376261 22 H s 287 4.578682 11 C py 229 3.317695 9 C py 547 -2.628911 23 H s 286 -2.403161 11 C px 131 -2.131783 5 C px 103 -2.071069 4 C py 430 2.041579 16 N s 132 1.767416 5 C py 258 -1.758362 10 C py Vector 70 Occ=0.000000D+00 E= 1.160363D-01 MO Center= -1.9D+00, -1.1D-01, -1.1D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.899434 6 H s 169 4.192801 7 C s 130 -3.233292 5 C s 131 3.247879 5 C px 517 -2.869206 20 H s 507 1.588295 19 H s 198 -1.527901 8 C s 256 -1.498739 10 C s 430 1.473681 16 N s 285 -1.367325 11 C s Vector 71 Occ=0.000000D+00 E= 1.300048D-01 MO Center= -4.8D-01, -3.9D-01, -3.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.834313 2 N s 430 1.835659 16 N s 527 1.737262 21 H s 104 1.418404 4 C pz 199 1.375328 8 C px 517 -1.304379 20 H s 103 1.124215 4 C py 130 -1.118040 5 C s 169 0.929448 7 C s 170 0.866033 7 C px Vector 72 Occ=0.000000D+00 E= 1.330205D-01 MO Center= -2.0D-01, -8.5D-02, -8.3D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 4.666961 5 C px 517 4.328881 20 H s 527 -3.942396 21 H s 537 -3.860796 22 H s 149 3.393176 6 H s 43 -3.291198 2 N s 170 -2.586059 7 C px 286 2.457900 11 C px 430 -2.434385 16 N s 103 -2.375040 4 C py Vector 73 Occ=0.000000D+00 E= 1.346613D-01 MO Center= -1.5D+00, 2.4D-01, -2.4D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 5.182178 19 H s 527 -3.222927 21 H s 171 1.936186 7 C py 547 1.877139 23 H s 200 -1.731887 8 C py 149 -1.590209 6 H s 517 -1.451603 20 H s 131 -1.339263 5 C px 169 -1.223252 7 C s 431 0.953920 16 N px Vector 74 Occ=0.000000D+00 E= 1.502062D-01 MO Center= 1.2D+00, -2.3D-01, 3.0D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.777901 10 C px 314 -7.402292 12 N s 102 6.366700 4 C px 199 6.295854 8 C px 43 5.324996 2 N s 430 4.922653 16 N s 103 4.580480 4 C py 169 4.077810 7 C s 259 3.783654 10 C pz 228 -3.547329 9 C px Vector 75 Occ=0.000000D+00 E= 1.583661D-01 MO Center= -8.5D-01, 4.1D-01, 6.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.249246 16 N s 43 5.572505 2 N s 130 -5.065818 5 C s 149 3.574501 6 H s 169 3.279341 7 C s 517 3.197509 20 H s 199 2.979981 8 C px 256 -2.831749 10 C s 102 2.784226 4 C px 101 -2.757923 4 C s Vector 76 Occ=0.000000D+00 E= 1.632910D-01 MO Center= -4.5D-01, -5.2D-02, -2.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 27.727414 7 C s 133 12.744428 5 C pz 130 -11.921106 5 C s 172 8.552224 7 C pz 199 7.861199 8 C px 102 7.383189 4 C px 430 7.235345 16 N s 43 5.716249 2 N s 131 -5.589098 5 C px 198 -4.857962 8 C s Vector 77 Occ=0.000000D+00 E= 1.703983D-01 MO Center= 4.3D-02, -4.7D-02, -8.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 5.086109 5 C py 169 -4.767625 7 C s 171 -3.407794 7 C py 527 2.806741 21 H s 314 -2.588661 12 N s 130 2.383489 5 C s 200 -1.979519 8 C py 432 1.913258 16 N py 14 1.890693 1 O s 257 1.846781 10 C px Vector 78 Occ=0.000000D+00 E= 1.740370D-01 MO Center= -8.4D-01, 2.6D-02, -6.2D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.039259 8 C py 430 -6.288028 16 N s 103 6.168793 4 C py 43 5.349497 2 N s 527 -4.123011 21 H s 507 4.057226 19 H s 132 -3.585351 5 C py 199 -2.882110 8 C px 171 2.866829 7 C py 537 2.611299 22 H s Vector 79 Occ=0.000000D+00 E= 1.844524D-01 MO Center= -1.9D-01, -1.7D-01, -7.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.511146 7 C s 133 5.302603 5 C pz 130 -4.994079 5 C s 102 3.591098 4 C px 507 -2.833328 19 H s 171 -2.815783 7 C py 132 2.532435 5 C py 199 2.309292 8 C px 259 -2.269729 10 C pz 230 2.146586 9 C pz Vector 80 Occ=0.000000D+00 E= 1.857670D-01 MO Center= 7.3D-01, 2.0D-01, 2.4D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -4.599485 16 N s 130 4.555182 5 C s 169 -4.424406 7 C s 229 -3.528023 9 C py 537 -3.523200 22 H s 199 -3.498423 8 C px 43 -3.307753 2 N s 256 3.106932 10 C s 198 2.951498 8 C s 343 -2.885971 13 O s Vector 81 Occ=0.000000D+00 E= 1.971665D-01 MO Center= 1.1D+00, -3.4D-02, 2.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.435036 7 C s 287 -5.007671 11 C py 133 4.830714 5 C pz 43 4.462912 2 N s 199 4.015049 8 C px 537 -3.971628 22 H s 102 3.894702 4 C px 130 -3.660555 5 C s 343 3.518395 13 O s 103 3.423275 4 C py Vector 82 Occ=0.000000D+00 E= 2.012955D-01 MO Center= 1.4D-01, 4.0D-01, 1.6D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.376675 12 N s 43 5.855475 2 N s 132 4.566156 5 C py 257 -4.222828 10 C px 228 3.809667 9 C px 230 3.598881 9 C pz 229 3.449354 9 C py 201 -3.158611 8 C pz 547 -2.635518 23 H s 199 -2.286047 8 C px Vector 83 Occ=0.000000D+00 E= 2.060255D-01 MO Center= 3.2D-01, -5.1D-01, 1.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.630656 7 C s 257 -5.356369 10 C px 286 4.980834 11 C px 287 -4.875919 11 C py 537 -4.844629 22 H s 43 4.216087 2 N s 314 4.156687 12 N s 259 -3.332631 10 C pz 230 2.860283 9 C pz 132 -2.777227 5 C py Vector 84 Occ=0.000000D+00 E= 2.092261D-01 MO Center= -2.5D-01, -4.8D-01, -3.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.285940 7 C s 314 9.748372 12 N s 257 -8.803501 10 C px 133 4.647153 5 C pz 228 4.533222 9 C px 130 -4.115846 5 C s 517 -3.624764 20 H s 372 -3.170406 14 O s 286 2.989136 11 C px 14 2.439043 1 O s Vector 85 Occ=0.000000D+00 E= 2.142664D-01 MO Center= 7.7D-01, -7.0D-01, -1.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.482917 7 C s 287 5.867659 11 C py 199 5.349487 8 C px 537 5.090995 22 H s 130 -4.274680 5 C s 133 4.134072 5 C pz 286 -3.814891 11 C px 131 -3.684100 5 C px 372 -3.665494 14 O s 228 -3.590504 9 C px Vector 86 Occ=0.000000D+00 E= 2.179935D-01 MO Center= -7.6D-01, -7.2D-01, -8.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.630151 7 C s 286 -4.961674 11 C px 133 4.562542 5 C pz 102 3.438783 4 C px 149 -3.405409 6 H s 131 -3.373536 5 C px 527 -2.973189 21 H s 537 2.968163 22 H s 287 2.944027 11 C py 372 -2.502333 14 O s Vector 87 Occ=0.000000D+00 E= 2.258260D-01 MO Center= -6.3D-02, 3.8D-01, -3.4D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.726783 7 C s 130 -7.579635 5 C s 172 5.153169 7 C pz 133 4.634204 5 C pz 430 -4.245295 16 N s 198 -4.000073 8 C s 537 3.951117 22 H s 102 3.896386 4 C px 257 3.731160 10 C px 259 3.513915 10 C pz Vector 88 Occ=0.000000D+00 E= 2.268317D-01 MO Center= -1.5D+00, 1.5D-02, -8.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.701893 7 C s 130 -8.651053 5 C s 131 7.762622 5 C px 149 6.848059 6 H s 104 4.315621 4 C pz 201 3.793172 8 C pz 198 -3.243714 8 C s 517 -3.163798 20 H s 101 -3.145113 4 C s 172 3.079036 7 C pz Vector 89 Occ=0.000000D+00 E= 2.374800D-01 MO Center= 3.6D-01, 5.7D-02, 4.0D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 229 -7.221629 9 C py 259 6.911812 10 C pz 169 6.857104 7 C s 43 6.153016 2 N s 103 5.834204 4 C py 102 5.733010 4 C px 200 5.431911 8 C py 314 -5.010855 12 N s 287 -4.789410 11 C py 372 4.780411 14 O s Vector 90 Occ=0.000000D+00 E= 2.399130D-01 MO Center= 3.9D-01, -4.1D-01, 2.8D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 201 6.245160 8 C pz 169 -5.520014 7 C s 230 -5.478330 9 C pz 200 -4.333356 8 C py 343 4.035626 13 O s 488 3.699008 18 O s 372 -3.625278 14 O s 537 -3.418808 22 H s 104 -3.373139 4 C pz 257 3.245994 10 C px Vector 91 Occ=0.000000D+00 E= 2.470062D-01 MO Center= -7.0D-01, 2.4D-01, -1.6D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 9.402425 5 C px 43 -8.100053 2 N s 517 7.684680 20 H s 169 7.598259 7 C s 430 -7.533336 16 N s 170 -7.199701 7 C px 507 -6.424225 19 H s 200 5.938197 8 C py 103 -4.610477 4 C py 133 4.440768 5 C pz Vector 92 Occ=0.000000D+00 E= 2.477637D-01 MO Center= 2.5D-01, 1.2D-01, -3.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.877992 7 C s 314 7.583529 12 N s 43 5.074933 2 N s 343 -5.014642 13 O s 130 -4.977419 5 C s 287 -4.627873 11 C py 229 -4.538881 9 C py 133 4.135664 5 C pz 72 -4.098735 3 O s 488 3.529332 18 O s Vector 93 Occ=0.000000D+00 E= 2.512574D-01 MO Center= -3.0D-01, -2.6D-01, -2.8D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.789694 7 C s 430 -7.844590 16 N s 133 7.409649 5 C pz 200 6.877289 8 C py 130 -6.384806 5 C s 259 -6.251584 10 C pz 372 -5.879382 14 O s 14 -5.673989 1 O s 229 -5.657684 9 C py 314 5.408685 12 N s Vector 94 Occ=0.000000D+00 E= 2.528513D-01 MO Center= -4.2D-01, 9.1D-01, -6.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 8.783257 8 C px 169 8.222446 7 C s 527 6.583701 21 H s 170 5.827950 7 C px 517 -5.645004 20 H s 131 -5.472869 5 C px 430 5.345400 16 N s 130 -5.269063 5 C s 229 4.605626 9 C py 287 4.074888 11 C py Vector 95 Occ=0.000000D+00 E= 2.569200D-01 MO Center= 2.2D-01, -1.9D-01, -4.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.863902 7 C s 257 11.077706 10 C px 133 10.640844 5 C pz 314 -9.660117 12 N s 288 5.233914 11 C pz 199 5.194758 8 C px 230 5.200186 9 C pz 102 5.024053 4 C px 104 -4.895821 4 C pz 149 4.641956 6 H s Vector 96 Occ=0.000000D+00 E= 2.590382D-01 MO Center= -1.9D-01, 7.8D-01, -6.0D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 11.865416 12 N s 257 -8.010505 10 C px 430 7.982455 16 N s 169 7.258313 7 C s 43 -6.849777 2 N s 228 6.265528 9 C px 459 -5.937555 17 O s 131 5.162994 5 C px 507 5.169958 19 H s 103 -5.108089 4 C py Vector 97 Occ=0.000000D+00 E= 2.613284D-01 MO Center= 2.9D-01, -1.7D-01, -2.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 -7.561584 9 C px 199 7.120548 8 C px 431 -5.890323 16 N px 488 -5.343071 18 O s 459 5.287127 17 O s 537 -5.083624 22 H s 200 -4.749730 8 C py 257 4.755398 10 C px 103 -3.573201 4 C py 433 -2.674682 16 N pz Vector 98 Occ=0.000000D+00 E= 2.701426D-01 MO Center= -3.5D-01, -4.7D-01, -2.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.953030 7 C s 130 -11.587773 5 C s 133 10.862596 5 C pz 172 8.905174 7 C pz 286 7.901749 11 C px 228 7.619523 9 C px 257 -6.784303 10 C px 198 -5.320314 8 C s 287 5.323467 11 C py 101 -4.785977 4 C s Vector 99 Occ=0.000000D+00 E= 2.824817D-01 MO Center= -6.9D-01, 1.6D-01, -1.2D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.985626 16 N s 200 -11.545932 8 C py 103 -10.868458 4 C py 43 -10.576143 2 N s 199 8.796722 8 C px 169 7.804610 7 C s 14 6.027040 1 O s 132 5.513019 5 C py 488 -4.770168 18 O s 130 -4.459272 5 C s Vector 100 Occ=0.000000D+00 E= 2.855469D-01 MO Center= -5.2D-01, -4.2D-02, -1.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 11.587737 16 N s 43 10.130515 2 N s 459 -6.224258 17 O s 131 5.932244 5 C px 200 -5.775572 8 C py 256 -5.223890 10 C s 149 5.013676 6 H s 14 -4.953121 1 O s 286 4.459337 11 C px 314 4.469266 12 N s Vector 101 Occ=0.000000D+00 E= 2.886982D-01 MO Center= -7.7D-01, -1.6D-02, -2.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.643715 7 C s 43 -10.408328 2 N s 257 -9.499346 10 C px 133 9.285955 5 C pz 72 8.537384 3 O s 44 7.741164 2 N px 430 6.930163 16 N s 103 -6.854771 4 C py 286 6.859179 11 C px 459 -6.649103 17 O s Vector 102 Occ=0.000000D+00 E= 2.906192D-01 MO Center= 5.2D-01, -7.2D-02, 2.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 30.225111 7 C s 257 21.881648 10 C px 314 -16.918956 12 N s 43 16.528480 2 N s 102 15.619212 4 C px 199 13.799005 8 C px 430 13.612602 16 N s 130 -12.073646 5 C s 133 11.807436 5 C pz 103 8.074223 4 C py Vector 103 Occ=0.000000D+00 E= 2.952147D-01 MO Center= -6.4D-01, -7.1D-02, -6.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 31.227922 7 C s 130 -17.860575 5 C s 133 14.789468 5 C pz 43 14.007533 2 N s 430 10.992559 16 N s 102 10.589240 4 C px 199 10.300107 8 C px 101 -7.838261 4 C s 198 -7.748946 8 C s 172 7.116028 7 C pz Vector 104 Occ=0.000000D+00 E= 2.956902D-01 MO Center= -2.9D-01, -7.3D-01, -7.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.542420 2 N s 103 12.061547 4 C py 169 8.274798 7 C s 14 -7.782078 1 O s 132 -7.709236 5 C py 286 6.058530 11 C px 287 -5.013199 11 C py 104 4.922415 4 C pz 44 4.477675 2 N px 45 -4.439388 2 N py Vector 105 Occ=0.000000D+00 E= 2.989304D-01 MO Center= -2.8D-01, 1.7D-01, -6.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.908643 7 C s 133 16.115560 5 C pz 314 12.600204 12 N s 130 -9.948060 5 C s 257 -8.773477 10 C px 259 -8.125923 10 C pz 200 6.393456 8 C py 104 -6.285140 4 C pz 230 5.895577 9 C pz 288 5.581353 11 C pz Vector 106 Occ=0.000000D+00 E= 3.016640D-01 MO Center= -5.2D-01, -1.2D+00, -4.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.007859 7 C s 430 -7.993506 16 N s 133 7.533998 5 C pz 44 -7.338322 2 N px 132 5.808737 5 C py 72 -5.668654 3 O s 14 4.749023 1 O s 488 4.429637 18 O s 102 3.800073 4 C px 229 -3.812360 9 C py Vector 107 Occ=0.000000D+00 E= 3.094711D-01 MO Center= 6.5D-01, -1.3D-01, 1.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 16.683324 12 N s 430 -14.611747 16 N s 257 -13.864660 10 C px 199 -9.818621 8 C px 200 9.075904 8 C py 43 -8.196789 2 N s 229 -7.573042 9 C py 103 -6.482947 4 C py 488 5.728631 18 O s 259 -5.572027 10 C pz Vector 108 Occ=0.000000D+00 E= 3.152643D-01 MO Center= 8.2D-01, -3.0D-01, 9.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.615302 10 C px 430 -5.576522 16 N s 314 -5.096666 12 N s 43 5.048725 2 N s 286 -4.979924 11 C px 488 3.884744 18 O s 537 3.398089 22 H s 103 3.337213 4 C py 169 -2.259693 7 C s 343 2.221600 13 O s Vector 109 Occ=0.000000D+00 E= 3.245053D-01 MO Center= -3.5D-01, 6.7D-01, 1.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 14.360539 16 N s 43 10.283070 2 N s 459 -9.074402 17 O s 200 -7.926297 8 C py 102 7.344700 4 C px 131 -7.233835 5 C px 132 6.529765 5 C py 431 6.437131 16 N px 104 4.774642 4 C pz 169 4.326252 7 C s Vector 110 Occ=0.000000D+00 E= 3.274803D-01 MO Center= -6.3D-01, 2.6D-02, -3.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.005386 2 N s 430 -12.012069 16 N s 200 10.792827 8 C py 103 9.509080 4 C py 132 -7.282238 5 C py 459 5.236674 17 O s 314 4.751922 12 N s 258 4.537554 10 C py 199 -4.336423 8 C px 14 -4.050888 1 O s Vector 111 Occ=0.000000D+00 E= 3.319710D-01 MO Center= -7.0D-02, 2.2D-01, -1.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.836636 7 C s 43 14.997974 2 N s 130 -12.007087 5 C s 133 10.155990 5 C pz 102 9.241181 4 C px 199 8.004602 8 C px 430 7.820692 16 N s 314 6.767590 12 N s 72 -5.973713 3 O s 256 -5.896317 10 C s Vector 112 Occ=0.000000D+00 E= 3.404793D-01 MO Center= -5.5D-01, 2.8D-02, -2.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.021531 7 C s 430 17.323543 16 N s 133 12.669661 5 C pz 199 11.651860 8 C px 130 -11.522500 5 C s 132 -7.276309 5 C py 172 7.072185 7 C pz 198 -4.916077 8 C s 285 -4.863437 11 C s 101 -4.567605 4 C s Vector 113 Occ=0.000000D+00 E= 3.447123D-01 MO Center= -5.5D-01, 5.0D-01, -2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.288854 16 N s 194 -3.878480 8 C s 200 -3.672105 8 C py 169 3.530851 7 C s 459 -3.270104 17 O s 133 3.252387 5 C pz 103 -3.159543 4 C py 43 -3.035214 2 N s 104 -2.903765 4 C pz 431 2.694461 16 N px Vector 114 Occ=0.000000D+00 E= 3.533679D-01 MO Center= 5.4D-01, -3.2D-01, 3.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.215021 2 N s 316 5.891208 12 N py 169 5.072699 7 C s 314 -4.991375 12 N s 372 4.753519 14 O s 103 4.182327 4 C py 286 4.193499 11 C px 430 -3.977635 16 N s 488 3.417022 18 O s 14 -3.392843 1 O s Vector 115 Occ=0.000000D+00 E= 3.550004D-01 MO Center= 4.8D-01, -1.4D-01, 4.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.108799 7 C s 133 11.820164 5 C pz 130 -8.491645 5 C s 43 8.168606 2 N s 102 7.383483 4 C px 228 6.911526 9 C px 316 -5.968219 12 N py 198 -4.206186 8 C s 200 4.224369 8 C py 343 4.117468 13 O s Vector 116 Occ=0.000000D+00 E= 3.598187D-01 MO Center= -2.9D-01, 2.9D-01, 3.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 431 5.736811 16 N px 488 5.580510 18 O s 132 5.504612 5 C py 459 -4.804078 17 O s 432 4.397379 16 N py 286 4.312547 11 C px 199 -3.739288 8 C px 104 -3.702360 4 C pz 433 3.278410 16 N pz 102 -3.183995 4 C px Vector 117 Occ=0.000000D+00 E= 3.636020D-01 MO Center= -1.0D-01, -4.1D-01, 2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.035091 10 C px 287 -8.287321 11 C py 199 7.540164 8 C px 228 -7.479234 9 C px 286 -6.721684 11 C px 102 5.977619 4 C px 200 -5.947300 8 C py 44 -5.860673 2 N px 430 4.900618 16 N s 149 4.823810 6 H s Vector 118 Occ=0.000000D+00 E= 3.682805D-01 MO Center= 8.4D-02, -3.3D-01, 9.8D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.494805 16 N s 132 -12.186366 5 C py 199 8.412183 8 C px 488 -8.281884 18 O s 287 7.865615 11 C py 169 7.612218 7 C s 44 7.488404 2 N px 201 6.981090 8 C pz 431 -6.366047 16 N px 72 6.110581 3 O s Vector 119 Occ=0.000000D+00 E= 3.757487D-01 MO Center= -6.1D-01, 1.5D-01, -2.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.325488 2 N s 103 9.052592 4 C py 229 -8.144592 9 C py 258 6.735773 10 C py 287 -6.160163 11 C py 104 6.038526 4 C pz 133 -4.549251 5 C pz 102 4.300809 4 C px 230 -4.198914 9 C pz 430 3.938781 16 N s Vector 120 Occ=0.000000D+00 E= 3.829186D-01 MO Center= -1.3D-01, -2.6D-01, 3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.742511 7 C s 430 -7.606023 16 N s 257 7.141833 10 C px 102 5.985332 4 C px 201 5.239259 8 C pz 314 -5.195817 12 N s 43 5.133299 2 N s 258 4.417399 10 C py 287 -3.971028 11 C py 230 -3.831102 9 C pz Vector 121 Occ=0.000000D+00 E= 3.846199D-01 MO Center= 2.2D-01, 1.4D-02, -2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.723866 7 C s 286 -8.854640 11 C px 257 8.239218 10 C px 104 5.369363 4 C pz 102 5.215359 4 C px 130 -5.009137 5 C s 288 -4.714409 11 C pz 537 4.500303 22 H s 223 4.158832 9 C s 259 3.881471 10 C pz Vector 122 Occ=0.000000D+00 E= 3.888416D-01 MO Center= 2.7D-01, -4.9D-01, 7.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 12.311990 12 N s 43 10.344672 2 N s 102 9.791130 4 C px 44 -9.722069 2 N px 130 -9.081398 5 C s 132 8.857555 5 C py 286 -7.770416 11 C px 72 -7.524439 3 O s 430 7.372186 16 N s 229 7.329566 9 C py Vector 123 Occ=0.000000D+00 E= 3.919812D-01 MO Center= 9.7D-02, 5.5D-02, 1.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 9.046343 5 C px 317 -6.190297 12 N pz 102 -5.225546 4 C px 343 -4.429116 13 O s 149 4.211318 6 H s 132 -3.930951 5 C py 314 3.481167 12 N s 372 3.229993 14 O s 43 -3.113670 2 N s 201 -2.934586 8 C pz Vector 124 Occ=0.000000D+00 E= 4.019866D-01 MO Center= 2.2D-01, -6.8D-01, -4.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.457832 7 C s 314 9.447836 12 N s 132 -7.485755 5 C py 133 6.239230 5 C pz 257 -5.966536 10 C px 130 -5.257143 5 C s 200 4.277082 8 C py 287 -4.166408 11 C py 286 3.534372 11 C px 430 3.500069 16 N s Vector 125 Occ=0.000000D+00 E= 4.042416D-01 MO Center= -4.3D-01, 2.7D-01, 3.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 7.239256 5 C px 230 -6.396808 9 C pz 259 6.228310 10 C pz 44 5.801131 2 N px 169 -5.723738 7 C s 430 -4.890203 16 N s 72 4.834977 3 O s 229 4.516250 9 C py 201 4.032755 8 C pz 257 4.048990 10 C px Vector 126 Occ=0.000000D+00 E= 4.067335D-01 MO Center= -3.4D-01, 1.0D+00, 1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.584586 2 N s 314 7.849382 12 N s 132 7.577068 5 C py 431 -7.135692 16 N px 169 6.642414 7 C s 316 5.989260 12 N py 488 -5.861273 18 O s 200 -5.739418 8 C py 229 5.202985 9 C py 343 -5.114969 13 O s Vector 127 Occ=0.000000D+00 E= 4.093639D-01 MO Center= 1.9D-01, 8.1D-01, 2.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.463617 7 C s 133 8.357111 5 C pz 229 -5.294774 9 C py 430 -5.169800 16 N s 104 -5.022999 4 C pz 314 -4.997130 12 N s 201 -4.216921 8 C pz 286 3.964987 11 C px 257 -3.930664 10 C px 131 3.748547 5 C px Vector 128 Occ=0.000000D+00 E= 4.132629D-01 MO Center= -3.2D-01, 3.5D-01, -1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 6.236284 7 C s 286 6.085213 11 C px 546 4.567596 23 H s 401 -4.317105 15 O s 201 4.209597 8 C pz 257 -3.632241 10 C px 488 3.461398 18 O s 537 -3.359977 22 H s 102 -3.237006 4 C px 104 2.959177 4 C pz Vector 129 Occ=0.000000D+00 E= 4.171433D-01 MO Center= 7.9D-01, -4.1D-01, 1.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.892205 7 C s 46 4.718641 2 N pz 103 4.351829 4 C py 316 4.187871 12 N py 256 -3.903026 10 C s 172 3.862141 7 C pz 287 -3.859282 11 C py 130 -3.668493 5 C s 14 -3.611230 1 O s 200 -3.558077 8 C py Vector 130 Occ=0.000000D+00 E= 4.229198D-01 MO Center= 4.4D-01, 5.3D-02, 1.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.849013 7 C s 286 10.110661 11 C px 130 -7.511044 5 C s 103 -6.922956 4 C py 259 -6.716383 10 C pz 317 6.422302 12 N pz 257 -6.193151 10 C px 131 5.414061 5 C px 132 4.956512 5 C py 102 -4.614480 4 C px Vector 131 Occ=0.000000D+00 E= 4.271973D-01 MO Center= -5.7D-01, 6.9D-01, 1.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.832946 7 C s 130 -15.033995 5 C s 430 11.972271 16 N s 132 -9.518318 5 C py 199 8.853097 8 C px 432 -7.049500 16 N py 198 -6.899780 8 C s 102 6.832083 4 C px 133 6.671926 5 C pz 101 -6.507171 4 C s Vector 132 Occ=0.000000D+00 E= 4.288121D-01 MO Center= 9.4D-01, 4.5D-01, 4.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 9.951644 10 C px 287 -8.015330 11 C py 201 -7.974417 8 C pz 315 -6.954790 12 N px 228 -6.782306 9 C px 230 6.780105 9 C pz 133 6.260528 5 C pz 314 5.548269 12 N s 103 4.939106 4 C py 199 4.328205 8 C px Vector 133 Occ=0.000000D+00 E= 4.314765D-01 MO Center= 2.9D-03, 5.6D-01, -5.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.452063 7 C s 228 9.597455 9 C px 130 -7.251823 5 C s 257 -5.398292 10 C px 199 -4.985949 8 C px 165 4.348340 7 C s 258 4.044457 10 C py 517 -4.060746 20 H s 172 4.009623 7 C pz 229 -3.868897 9 C py Vector 134 Occ=0.000000D+00 E= 4.355661D-01 MO Center= -1.7D-01, 3.2D-01, 9.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 201 8.995051 8 C pz 199 -8.281277 8 C px 131 8.137864 5 C px 133 -7.985353 5 C pz 200 -7.050893 8 C py 102 -6.872212 4 C px 169 -6.779976 7 C s 43 -5.580519 2 N s 130 5.601386 5 C s 433 -4.955253 16 N pz Vector 135 Occ=0.000000D+00 E= 4.400299D-01 MO Center= 7.4D-01, 6.4D-03, 6.7D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 24.478007 10 C px 199 14.794602 8 C px 102 14.669342 4 C px 228 -14.671106 9 C px 286 -13.552603 11 C px 44 -9.211369 2 N px 259 9.073507 10 C pz 314 -8.884075 12 N s 230 -8.486433 9 C pz 131 -7.663269 5 C px Vector 136 Occ=0.000000D+00 E= 4.419510D-01 MO Center= 1.3D-01, -3.6D-01, 6.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 9.644810 11 C px 102 -8.083929 4 C px 103 -7.788778 4 C py 169 -6.106627 7 C s 229 -5.633018 9 C py 44 5.541292 2 N px 45 5.552006 2 N py 200 -4.713315 8 C py 104 -4.688263 4 C pz 257 -4.603831 10 C px Vector 137 Occ=0.000000D+00 E= 4.494419D-01 MO Center= -5.8D-02, 5.0D-01, 3.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 6.982584 8 C px 200 -6.915555 8 C py 401 -6.766408 15 O s 131 -5.968863 5 C px 104 -5.867700 4 C pz 546 5.877916 23 H s 228 -5.732900 9 C px 229 5.686172 9 C py 316 -5.508447 12 N py 259 -5.424068 10 C pz Vector 138 Occ=0.000000D+00 E= 4.505180D-01 MO Center= -1.6D-01, -9.3D-03, -9.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.743070 7 C s 133 7.736256 5 C pz 132 6.994152 5 C py 432 5.885991 16 N py 200 -5.503779 8 C py 130 -5.054199 5 C s 257 -4.853990 10 C px 286 4.783840 11 C px 433 4.627694 16 N pz 43 4.463603 2 N s Vector 139 Occ=0.000000D+00 E= 4.537158D-01 MO Center= 9.4D-01, 1.4D-01, 3.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.687215 7 C s 257 -11.615866 10 C px 200 10.988838 8 C py 287 8.893778 11 C py 259 -8.460501 10 C pz 130 -8.233900 5 C s 228 6.712529 9 C px 430 -6.679630 16 N s 43 6.410238 2 N s 133 6.296169 5 C pz Vector 140 Occ=0.000000D+00 E= 4.606009D-01 MO Center= 2.8D-01, -1.2D+00, 3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -11.109717 7 C s 104 10.455195 4 C pz 258 8.945034 10 C py 46 -7.068389 2 N pz 287 -6.645040 11 C py 199 -5.492970 8 C px 316 -5.363269 12 N py 133 -5.297792 5 C pz 259 -4.883010 10 C pz 288 -4.820637 11 C pz Vector 141 Occ=0.000000D+00 E= 4.637643D-01 MO Center= -2.2D-02, -4.2D-01, -2.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.895311 5 C py 103 -9.033945 4 C py 287 8.578092 11 C py 401 7.859409 15 O s 228 7.209547 9 C px 257 -6.906117 10 C px 169 6.502872 7 C s 546 -6.427070 23 H s 45 6.351276 2 N py 200 -6.350973 8 C py Vector 142 Occ=0.000000D+00 E= 4.714278D-01 MO Center= 5.2D-01, -4.1D-01, 3.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.239068 4 C s 43 6.991544 2 N s 431 6.251583 16 N px 258 5.572816 10 C py 130 -5.305077 5 C s 228 5.094310 9 C px 169 4.866353 7 C s 133 4.828054 5 C pz 102 4.625139 4 C px 488 4.429826 18 O s Vector 143 Occ=0.000000D+00 E= 4.729033D-01 MO Center= 4.8D-01, -1.9D-02, 3.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 8.742293 11 C px 372 8.314814 14 O s 316 8.263255 12 N py 131 7.785019 5 C px 104 -7.647341 4 C pz 133 7.207925 5 C pz 257 -7.158555 10 C px 401 -7.111527 15 O s 343 -5.991933 13 O s 44 5.707897 2 N px Vector 144 Occ=0.000000D+00 E= 4.765462D-01 MO Center= -1.6D-01, -3.3D-01, -5.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 10.690028 5 C py 14 7.789656 1 O s 200 -7.433675 8 C py 44 -7.393869 2 N px 169 -7.066882 7 C s 45 7.010934 2 N py 228 -6.955086 9 C px 431 -6.157310 16 N px 43 -6.109443 2 N s 287 -5.188132 11 C py Vector 145 Occ=0.000000D+00 E= 4.854967D-01 MO Center= -7.6D-01, -1.9D-01, -4.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.299092 16 N s 199 9.707609 8 C px 257 8.593483 10 C px 132 -8.040485 5 C py 401 7.375773 15 O s 431 -7.079203 16 N px 546 -6.200486 23 H s 488 -5.885835 18 O s 228 -5.735813 9 C px 432 5.241570 16 N py Vector 146 Occ=0.000000D+00 E= 4.975464D-01 MO Center= 8.9D-01, 1.6D-01, 3.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.534276 7 C s 314 20.431650 12 N s 130 -13.365108 5 C s 133 12.142672 5 C pz 430 9.734118 16 N s 372 -9.433985 14 O s 343 -8.966624 13 O s 43 7.386868 2 N s 102 6.884673 4 C px 287 -6.663912 11 C py Vector 147 Occ=0.000000D+00 E= 5.022415D-01 MO Center= -5.0D-01, 2.9D-02, -1.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 9.163730 8 C py 432 -8.452959 16 N py 430 -8.100819 16 N s 459 7.629280 17 O s 314 7.054953 12 N s 229 -6.048842 9 C py 194 -5.063910 8 C s 132 -4.974433 5 C py 258 4.456992 10 C py 372 -4.422939 14 O s Vector 148 Occ=0.000000D+00 E= 5.099278D-01 MO Center= 5.6D-02, 1.7D-01, 9.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.362808 2 N s 257 -12.307009 10 C px 314 11.154696 12 N s 132 9.506980 5 C py 229 9.136975 9 C py 430 8.681001 16 N s 200 -7.543893 8 C py 72 -7.228085 3 O s 14 -6.147246 1 O s 401 -6.147485 15 O s Vector 149 Occ=0.000000D+00 E= 5.160076D-01 MO Center= -2.2D-01, -6.4D-02, 2.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.220599 2 N s 169 -15.688057 7 C s 314 12.525139 12 N s 200 11.107292 8 C py 257 -8.757365 10 C px 133 -8.369547 5 C pz 72 -7.260073 3 O s 14 -7.182481 1 O s 199 -7.127943 8 C px 432 -6.805801 16 N py Vector 150 Occ=0.000000D+00 E= 5.204203D-01 MO Center= 1.2D+00, -1.3D-01, 7.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 34.605717 12 N s 257 -19.231108 10 C px 169 18.711252 7 C s 372 -12.985439 14 O s 259 -11.570722 10 C pz 130 -11.187367 5 C s 315 8.874579 12 N px 43 -8.830056 2 N s 343 -8.125569 13 O s 133 8.017803 5 C pz Vector 151 Occ=0.000000D+00 E= 5.367203D-01 MO Center= -8.9D-01, 1.4D-01, -2.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 12.192418 16 N s 169 10.125472 7 C s 103 8.548163 4 C py 431 -7.829864 16 N px 199 7.528316 8 C px 488 -7.360442 18 O s 257 7.020004 10 C px 102 6.167434 4 C px 401 5.987177 15 O s 228 -5.349035 9 C px Vector 152 Occ=0.000000D+00 E= 5.450235D-01 MO Center= -7.6D-01, -9.3D-02, -9.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 29.544006 2 N s 430 -23.876899 16 N s 169 15.206084 7 C s 14 -12.630450 1 O s 103 11.773574 4 C py 459 11.238994 17 O s 401 11.179301 15 O s 102 10.439627 4 C px 314 -8.669181 12 N s 257 8.561247 10 C px Vector 153 Occ=0.000000D+00 E= 5.555306D-01 MO Center= -7.5D-02, 3.0D-01, -4.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 19.333314 12 N s 257 -16.969948 10 C px 169 -14.639941 7 C s 343 -12.210592 13 O s 126 9.642863 5 C s 43 -9.295453 2 N s 102 -9.060958 4 C px 133 -8.875433 5 C pz 223 -8.693127 9 C s 252 -7.843237 10 C s Vector 154 Occ=0.000000D+00 E= 5.610768D-01 MO Center= 3.7D-01, -3.6D-01, -3.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.868531 7 C s 281 9.907082 11 C s 133 6.879773 5 C pz 343 -6.076607 13 O s 130 -5.813834 5 C s 372 5.331389 14 O s 430 5.171803 16 N s 199 4.750578 8 C px 43 -4.454056 2 N s 317 -3.922852 12 N pz Vector 155 Occ=0.000000D+00 E= 5.694130D-01 MO Center= -2.0D-01, 1.4D-01, -6.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -15.771000 16 N s 43 15.389337 2 N s 488 14.682294 18 O s 343 10.148319 13 O s 103 9.298455 4 C py 200 9.136564 8 C py 372 -8.059552 14 O s 431 8.006052 16 N px 229 -7.387737 9 C py 14 -7.169615 1 O s Vector 156 Occ=0.000000D+00 E= 5.807735D-01 MO Center= -2.3D-01, -9.5D-01, -5.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 34.171836 2 N s 72 -18.054579 3 O s 103 15.127059 4 C py 102 14.529349 4 C px 44 -10.454638 2 N px 169 9.508125 7 C s 372 8.672174 14 O s 130 -8.484320 5 C s 281 -7.693375 11 C s 287 -6.677525 11 C py Vector 157 Occ=0.000000D+00 E= 5.866601D-01 MO Center= 2.1D-01, 7.1D-01, -1.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 34.484299 16 N s 488 -16.779746 18 O s 169 16.246691 7 C s 343 14.611804 13 O s 199 14.176056 8 C px 200 -12.840698 8 C py 372 -10.422379 14 O s 257 9.492415 10 C px 431 -8.719771 16 N px 130 -8.420801 5 C s Vector 158 Occ=0.000000D+00 E= 5.980773D-01 MO Center= -1.5D-01, -3.2D-01, -3.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 18.632059 12 N s 257 -15.524920 10 C px 430 -12.283164 16 N s 431 11.929652 16 N px 43 11.408453 2 N s 488 11.359019 18 O s 199 -10.919070 8 C px 228 9.321748 9 C px 372 -8.715429 14 O s 132 8.397984 5 C py Vector 159 Occ=0.000000D+00 E= 6.014591D-01 MO Center= -8.5D-01, 5.0D-01, -1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.800483 7 C s 459 -26.003381 17 O s 430 23.748845 16 N s 133 17.105683 5 C pz 72 14.462154 3 O s 432 14.114476 16 N py 14 -12.716006 1 O s 372 11.110026 14 O s 44 10.578524 2 N px 431 10.041146 16 N px Vector 160 Occ=0.000000D+00 E= 6.045409D-01 MO Center= 3.5D-02, 3.9D-01, 1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 22.378513 16 N s 343 -13.311285 13 O s 372 11.760649 14 O s 488 -11.125201 18 O s 316 8.653306 12 N py 317 -8.385713 12 N pz 200 -6.207555 8 C py 194 -6.018798 8 C s 199 5.998923 8 C px 126 -5.309369 5 C s Vector 161 Occ=0.000000D+00 E= 6.172530D-01 MO Center= -4.5D-01, -5.2D-01, -7.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 13.756155 3 O s 44 13.231857 2 N px 257 -11.669794 10 C px 132 -10.966514 5 C py 14 -10.747821 1 O s 286 10.745522 11 C px 430 -10.679760 16 N s 194 10.476166 8 C s 126 -9.922386 5 C s 102 -9.164365 4 C px Vector 162 Occ=0.000000D+00 E= 6.194262D-01 MO Center= 3.4D-02, -3.9D-01, -3.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.553308 7 C s 43 12.376960 2 N s 14 -11.659906 1 O s 126 11.253190 5 C s 430 11.267817 16 N s 132 -10.135367 5 C py 44 8.717047 2 N px 130 -8.016508 5 C s 133 8.047212 5 C pz 223 7.077742 9 C s Vector 163 Occ=0.000000D+00 E= 6.333079D-01 MO Center= -6.4D-01, -1.2D+00, -3.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -18.404772 3 O s 14 17.760978 1 O s 44 -14.607884 2 N px 459 -11.256076 17 O s 132 10.126998 5 C py 45 8.111352 2 N py 488 8.141732 18 O s 432 6.701184 16 N py 126 -6.654334 5 C s 431 6.321353 16 N px Vector 164 Occ=0.000000D+00 E= 6.407104D-01 MO Center= -7.1D-01, 8.4D-01, -4.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 14.581372 17 O s 488 -14.387881 18 O s 431 -11.664143 16 N px 126 -10.487281 5 C s 432 -7.159508 16 N py 228 -6.534119 9 C px 165 4.381465 7 C s 433 -4.145234 16 N pz 199 3.775966 8 C px 546 -3.707248 23 H s Vector 165 Occ=0.000000D+00 E= 6.489654D-01 MO Center= -2.8D-01, -4.3D-01, -6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.119136 7 C s 44 -12.172252 2 N px 72 -11.835991 3 O s 14 9.089143 1 O s 102 7.960890 4 C px 130 -7.033774 5 C s 133 6.709068 5 C pz 223 -5.613026 9 C s 287 -5.571722 11 C py 286 -5.491323 11 C px Vector 166 Occ=0.000000D+00 E= 6.584924D-01 MO Center= -1.7D-01, -3.2D-01, -4.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 10.855681 17 O s 132 -9.550653 5 C py 488 -9.363592 18 O s 431 -9.107987 16 N px 14 -8.879650 1 O s 44 7.045771 2 N px 72 6.911202 3 O s 223 -6.686568 9 C s 314 6.091509 12 N s 432 -5.828307 16 N py Vector 167 Occ=0.000000D+00 E= 6.606980D-01 MO Center= -1.6D-01, 3.7D-01, -5.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.161129 7 C s 459 13.395834 17 O s 252 -12.452711 10 C s 431 -9.816038 16 N px 430 -9.046968 16 N s 488 -8.297320 18 O s 200 8.020214 8 C py 281 6.314552 11 C s 130 -6.239915 5 C s 133 6.100025 5 C pz Vector 168 Occ=0.000000D+00 E= 6.700193D-01 MO Center= -1.3D+00, 8.2D-02, -6.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.218550 7 C s 194 9.537857 8 C s 165 8.559151 7 C s 97 -8.233584 4 C s 43 6.722689 2 N s 133 5.981215 5 C pz 430 -5.374369 16 N s 130 -5.332332 5 C s 102 4.475820 4 C px 200 4.292036 8 C py Vector 169 Occ=0.000000D+00 E= 6.729053D-01 MO Center= -6.4D-01, -1.9D-01, -7.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.342980 2 N s 488 -8.344818 18 O s 431 -8.057713 16 N px 199 6.576324 8 C px 103 5.930202 4 C py 169 5.926930 7 C s 194 5.772048 8 C s 14 -5.680563 1 O s 430 5.539446 16 N s 130 -5.461899 5 C s Vector 170 Occ=0.000000D+00 E= 6.765340D-01 MO Center= -1.1D+00, -1.5D-01, -1.4D+00, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -12.318406 4 C s 43 11.856456 2 N s 165 -9.774497 7 C s 314 -9.747989 12 N s 257 8.703490 10 C px 103 8.157427 4 C py 169 -7.852810 7 C s 223 6.450522 9 C s 133 -6.289244 5 C pz 14 -5.588637 1 O s Vector 171 Occ=0.000000D+00 E= 6.801009D-01 MO Center= -2.3D-01, 2.6D-02, -9.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.660730 9 C s 430 -5.724698 16 N s 165 5.483664 7 C s 252 -5.368518 10 C s 44 -5.327404 2 N px 14 4.698245 1 O s 286 -4.637608 11 C px 132 4.172844 5 C py 72 -4.050185 3 O s 314 3.291374 12 N s Vector 172 Occ=0.000000D+00 E= 6.884989D-01 MO Center= -4.9D-01, -4.8D-01, -6.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.127020 7 C s 430 12.658032 16 N s 43 11.945144 2 N s 199 9.950021 8 C px 72 -9.682351 3 O s 130 -9.719379 5 C s 133 9.608619 5 C pz 102 8.899839 4 C px 44 -7.567593 2 N px 131 -6.280124 5 C px Vector 173 Occ=0.000000D+00 E= 6.987981D-01 MO Center= -3.3D-01, 8.5D-01, -7.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.441858 9 C s 314 8.487719 12 N s 431 -8.291803 16 N px 132 -7.775040 5 C py 459 7.690598 17 O s 44 -6.440529 2 N px 72 -6.470857 3 O s 488 -5.835210 18 O s 546 -5.786742 23 H s 126 -5.723508 5 C s Vector 174 Occ=0.000000D+00 E= 7.143604D-01 MO Center= -1.7D-01, 8.7D-01, 6.1D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 8.026134 5 C py 546 -8.065106 23 H s 432 6.921994 16 N py 430 -6.451937 16 N s 252 5.853718 10 C s 401 5.814091 15 O s 200 -5.612716 8 C py 194 5.364658 8 C s 223 -5.280083 9 C s 257 4.791087 10 C px Vector 175 Occ=0.000000D+00 E= 7.227443D-01 MO Center= -5.6D-01, -4.3D-01, -5.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.076791 5 C s 169 -12.784547 7 C s 97 -10.001206 4 C s 194 -7.126879 8 C s 130 6.049426 5 C s 133 -5.841152 5 C pz 148 -5.577796 6 H s 165 -5.261064 7 C s 102 -4.373550 4 C px 122 -3.931127 5 C s Vector 176 Occ=0.000000D+00 E= 7.343737D-01 MO Center= -4.8D-02, 2.5D-01, -6.9D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 25.496832 7 C s 430 10.839852 16 N s 130 -10.536815 5 C s 165 10.137412 7 C s 133 8.272152 5 C pz 199 8.018555 8 C px 401 7.348668 15 O s 546 -7.053131 23 H s 102 6.709579 4 C px 43 6.637932 2 N s Vector 177 Occ=0.000000D+00 E= 7.363767D-01 MO Center= 4.0D-02, 9.5D-02, 2.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.776163 5 C s 169 8.773171 7 C s 131 -7.957834 5 C px 430 7.524404 16 N s 252 7.025723 10 C s 199 5.382510 8 C px 287 5.305113 11 C py 281 -5.127264 11 C s 546 -5.008935 23 H s 286 -4.947256 11 C px Vector 178 Occ=0.000000D+00 E= 7.437077D-01 MO Center= 5.1D-02, 3.2D-01, -4.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.137896 7 C s 130 -8.408097 5 C s 228 7.378785 9 C px 252 -6.911063 10 C s 257 -6.943168 10 C px 546 6.750276 23 H s 459 -6.339377 17 O s 133 6.083576 5 C pz 431 6.055100 16 N px 488 5.982844 18 O s Vector 179 Occ=0.000000D+00 E= 7.572353D-01 MO Center= 3.8D-01, 1.9D-02, 6.4D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.917318 7 C s 43 11.306518 2 N s 133 8.122318 5 C pz 130 -7.260135 5 C s 546 5.439389 23 H s 103 5.398317 4 C py 102 4.506778 4 C px 194 4.500855 8 C s 132 -4.282977 5 C py 126 4.187420 5 C s Vector 180 Occ=0.000000D+00 E= 7.666072D-01 MO Center= 4.5D-01, -1.5D-01, 6.9D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 14.268358 12 N s 165 6.428983 7 C s 97 -6.312805 4 C s 281 6.172827 11 C s 310 -5.751788 12 N s 169 5.296822 7 C s 200 -4.664584 8 C py 287 -4.631743 11 C py 315 -4.572405 12 N px 432 4.482255 16 N py Vector 181 Occ=0.000000D+00 E= 7.706412D-01 MO Center= -1.1D+00, -4.2D-01, -1.1D+00, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 33.208426 7 C s 130 -13.617034 5 C s 165 11.030048 7 C s 131 9.059107 5 C px 126 -7.750266 5 C s 148 6.985859 6 H s 172 6.557040 7 C pz 133 6.355338 5 C pz 43 5.725625 2 N s 286 5.658867 11 C px Vector 182 Occ=0.000000D+00 E= 7.774498D-01 MO Center= 1.1D-01, -2.0D-01, -2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 -10.911152 23 H s 169 10.624347 7 C s 430 9.705529 16 N s 287 -8.690113 11 C py 43 7.566576 2 N s 199 7.322334 8 C px 97 6.869121 4 C s 536 -6.523759 22 H s 130 -6.072213 5 C s 401 5.808769 15 O s Vector 183 Occ=0.000000D+00 E= 7.843422D-01 MO Center= 2.5D-01, -7.6D-02, -2.0D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.672079 2 N s 257 8.562520 10 C px 102 8.515329 4 C px 72 -7.817955 3 O s 97 -7.577686 4 C s 126 -7.367618 5 C s 286 -7.352211 11 C px 252 7.182528 10 C s 194 7.072251 8 C s 199 6.634973 8 C px Vector 184 Occ=0.000000D+00 E= 7.989568D-01 MO Center= 4.2D-01, -3.8D-01, -1.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.221075 7 C s 130 -10.989353 5 C s 133 9.832496 5 C pz 199 8.964438 8 C px 102 8.870795 4 C px 223 7.846823 9 C s 430 7.452620 16 N s 131 -7.292830 5 C px 252 -6.792220 10 C s 43 5.581578 2 N s Vector 185 Occ=0.000000D+00 E= 8.013037D-01 MO Center= 2.8D-01, -6.6D-02, -1.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 14.692188 16 N s 97 11.904327 4 C s 194 -11.635327 8 C s 43 -10.197608 2 N s 281 -6.835665 11 C s 488 -6.824597 18 O s 130 -6.264285 5 C s 169 5.621079 7 C s 103 -4.989090 4 C py 252 -4.822906 10 C s Vector 186 Occ=0.000000D+00 E= 8.186682D-01 MO Center= -3.3D-02, -7.8D-02, -4.1D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.955628 7 C s 43 13.192585 2 N s 130 -12.621793 5 C s 223 -10.066695 9 C s 133 7.744364 5 C pz 401 7.270481 15 O s 198 -6.869901 8 C s 546 -6.847677 23 H s 430 6.042935 16 N s 310 5.547604 12 N s Vector 187 Occ=0.000000D+00 E= 8.261669D-01 MO Center= -2.2D-01, -1.7D-01, -2.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.507514 16 N s 194 -10.198622 8 C s 169 9.441369 7 C s 165 9.263379 7 C s 223 8.042251 9 C s 199 7.338201 8 C px 314 -6.452542 12 N s 132 -6.134202 5 C py 43 -5.728801 2 N s 488 -5.630800 18 O s Vector 188 Occ=0.000000D+00 E= 8.408127D-01 MO Center= -1.7D-01, 3.3D-01, 3.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.654525 9 C s 252 -9.345788 10 C s 43 7.466349 2 N s 546 -7.395466 23 H s 195 -6.148188 8 C px 128 -6.102297 5 C py 98 5.412581 4 C px 257 5.147058 10 C px 430 -4.853297 16 N s 97 -4.706022 4 C s Vector 189 Occ=0.000000D+00 E= 8.524699D-01 MO Center= -5.4D-02, -4.2D-01, 4.2D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.130874 7 C s 165 12.527447 7 C s 130 -10.122878 5 C s 252 -9.387091 10 C s 281 9.373848 11 C s 43 9.080765 2 N s 194 -8.691995 8 C s 97 -8.486964 4 C s 257 -6.163875 10 C px 133 5.984892 5 C pz Vector 190 Occ=0.000000D+00 E= 8.686755D-01 MO Center= 3.8D-01, 6.3D-01, 4.3D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.462118 7 C s 223 -5.382729 9 C s 430 5.237768 16 N s 314 4.004977 12 N s 546 3.758326 23 H s 97 -3.277727 4 C s 130 -3.184047 5 C s 401 -3.117672 15 O s 310 -3.041393 12 N s 195 2.797268 8 C px Vector 191 Occ=0.000000D+00 E= 8.725938D-01 MO Center= -8.3D-02, 2.5D-01, -4.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 9.853504 5 C s 194 -9.735999 8 C s 169 -9.479425 7 C s 430 -7.846881 16 N s 43 -7.108412 2 N s 126 6.685323 5 C s 252 6.657117 10 C s 102 -6.590532 4 C px 133 -6.430604 5 C pz 281 -6.122797 11 C s Vector 192 Occ=0.000000D+00 E= 8.767022D-01 MO Center= -2.5D-01, -5.0D-01, -1.9D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.171799 2 N s 194 -10.920097 8 C s 223 10.942325 9 C s 430 10.164112 16 N s 97 -8.838095 4 C s 126 8.649095 5 C s 546 6.166851 23 H s 488 -5.959764 18 O s 130 -5.848901 5 C s 401 -5.414335 15 O s Vector 193 Occ=0.000000D+00 E= 8.844020D-01 MO Center= -3.5D-01, -6.1D-01, -1.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.807814 4 C s 169 9.682755 7 C s 39 -8.190283 2 N s 126 -8.047427 5 C s 165 6.284672 7 C s 130 -5.830261 5 C s 133 5.323892 5 C pz 102 4.529834 4 C px 223 -3.745355 9 C s 430 3.405033 16 N s Vector 194 Occ=0.000000D+00 E= 8.919485D-01 MO Center= 5.2D-01, -4.9D-01, 3.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 15.025970 11 C s 252 -9.114578 10 C s 97 -7.085019 4 C s 126 6.802338 5 C s 254 5.761713 10 C py 165 -5.704073 7 C s 283 5.002474 11 C py 169 -4.648890 7 C s 43 -4.321485 2 N s 14 4.237643 1 O s Vector 195 Occ=0.000000D+00 E= 9.035583D-01 MO Center= -2.8D-01, 1.1D+00, 1.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.487555 4 C s 426 7.694477 16 N s 281 -6.540642 11 C s 195 5.068471 8 C px 310 -4.352021 12 N s 224 4.079295 9 C px 132 -3.979439 5 C py 401 -3.859585 15 O s 546 3.566010 23 H s 254 -3.533533 10 C py Vector 196 Occ=0.000000D+00 E= 9.115397D-01 MO Center= -3.9D-01, 3.7D-01, -8.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 18.959943 11 C s 252 -12.186380 10 C s 98 -10.173962 4 C px 97 -9.110566 4 C s 546 -7.840747 23 H s 128 6.261725 5 C py 401 5.940874 15 O s 282 -5.695859 11 C px 169 -5.488095 7 C s 426 5.414470 16 N s Vector 197 Occ=0.000000D+00 E= 9.191525D-01 MO Center= 8.2D-01, 4.3D-02, 2.1D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.828528 7 C s 310 5.060343 12 N s 314 4.962154 12 N s 426 -4.748677 16 N s 169 4.183843 7 C s 223 4.087052 9 C s 252 -4.072941 10 C s 401 3.753272 15 O s 195 -3.652758 8 C px 430 -3.605933 16 N s Vector 198 Occ=0.000000D+00 E= 9.253847D-01 MO Center= -1.9D-01, 1.8D-01, -3.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 13.427438 7 C s 281 -8.190843 11 C s 194 -6.664804 8 C s 314 -5.622580 12 N s 253 -5.474109 10 C px 310 5.054404 12 N s 129 4.969614 5 C pz 459 -4.403063 17 O s 546 4.387996 23 H s 169 -4.248112 7 C s Vector 199 Occ=0.000000D+00 E= 9.450440D-01 MO Center= 6.6D-01, 2.3D-02, 2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.729008 9 C s 401 -7.517385 15 O s 253 7.133492 10 C px 310 -6.913016 12 N s 281 6.871249 11 C s 194 -6.240443 8 C s 314 6.009859 12 N s 546 4.794714 23 H s 224 -4.424392 9 C px 195 -4.286474 8 C px Vector 200 Occ=0.000000D+00 E= 9.729154D-01 MO Center= -2.4D-01, -1.6D-01, -3.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.587529 7 C s 252 8.923548 10 C s 39 8.818016 2 N s 43 8.265574 2 N s 133 6.401633 5 C pz 130 -6.296340 5 C s 99 6.171864 4 C py 426 6.177317 16 N s 253 -5.282776 10 C px 310 5.272650 12 N s Vector 201 Occ=0.000000D+00 E= 9.765193D-01 MO Center= 3.2D-01, 2.0D-01, 8.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 6.529397 7 C s 223 -5.842586 9 C s 133 5.428005 5 C pz 316 4.292563 12 N py 258 -3.961756 10 C py 286 3.907567 11 C px 287 3.896115 11 C py 104 -3.834689 4 C pz 194 3.846124 8 C s 199 3.800563 8 C px Vector 202 Occ=0.000000D+00 E= 9.870375D-01 MO Center= 4.0D-01, -9.7D-01, 2.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.746842 11 C s 169 -5.739164 7 C s 133 -5.063514 5 C pz 254 4.434555 10 C py 223 -4.074269 9 C s 102 -3.940052 4 C px 104 2.839310 4 C pz 165 2.828274 7 C s 97 -2.774359 4 C s 258 -2.768482 10 C py Vector 203 Occ=0.000000D+00 E= 9.982089D-01 MO Center= 2.9D-01, 6.2D-02, -1.9D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.107316 9 C s 102 -4.020757 4 C px 44 3.810374 2 N px 286 3.640378 11 C px 103 -3.409640 4 C py 254 -3.356106 10 C py 401 -3.350731 15 O s 287 3.183889 11 C py 194 2.923183 8 C s 225 2.921799 9 C py Vector 204 Occ=0.000000D+00 E= 1.002449D+00 MO Center= -8.4D-01, 3.3D-01, -8.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.105240 8 C py 201 -5.798834 8 C pz 104 4.536446 4 C pz 281 -4.172409 11 C s 257 -3.667511 10 C px 433 3.441616 16 N pz 169 3.411203 7 C s 230 3.386094 9 C pz 229 -3.196367 9 C py 228 2.913722 9 C px Vector 205 Occ=0.000000D+00 E= 1.020813D+00 MO Center= -3.3D-01, -2.6D-02, -8.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.109312 11 C s 401 6.723465 15 O s 314 -5.368074 12 N s 426 -5.341428 16 N s 430 -5.075004 16 N s 196 4.717186 8 C py 225 -4.425792 9 C py 546 -4.344532 23 H s 99 3.926838 4 C py 98 -3.839319 4 C px Vector 206 Occ=0.000000D+00 E= 1.034038D+00 MO Center= -1.7D-02, -3.2D-01, -2.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.957970 8 C s 254 -7.100779 10 C py 224 4.808018 9 C px 223 4.519460 9 C s 43 4.409748 2 N s 430 -4.370495 16 N s 282 -3.823707 11 C px 281 -3.535414 11 C s 165 -3.179014 7 C s 98 -2.253970 4 C px Vector 207 Occ=0.000000D+00 E= 1.043462D+00 MO Center= 2.4D-01, -4.9D-01, 8.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.174568 5 C s 314 6.507929 12 N s 97 -5.980343 4 C s 165 -5.342269 7 C s 343 -4.516050 13 O s 310 -4.309304 12 N s 225 -3.960524 9 C py 43 -3.731190 2 N s 72 3.629713 3 O s 254 -3.577881 10 C py Vector 208 Occ=0.000000D+00 E= 1.050632D+00 MO Center= -3.6D-01, -5.0D-01, -2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.153269 5 C s 194 -8.090976 8 C s 430 6.417397 16 N s 314 -5.916653 12 N s 43 4.825281 2 N s 99 -4.827333 4 C py 254 3.857158 10 C py 122 -3.420010 5 C s 223 -3.095254 9 C s 459 -3.110506 17 O s Vector 209 Occ=0.000000D+00 E= 1.056717D+00 MO Center= -6.3D-01, 1.1D-01, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.654248 2 N s 430 -7.347734 16 N s 126 6.771762 5 C s 39 -5.706162 2 N s 195 5.251158 8 C px 97 4.659969 4 C s 223 -4.453882 9 C s 132 3.763849 5 C py 488 3.185965 18 O s 426 3.169907 16 N s Vector 210 Occ=0.000000D+00 E= 1.062679D+00 MO Center= -2.8D-01, 5.1D-01, -2.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 10.997093 16 N s 194 -9.425340 8 C s 126 -8.176483 5 C s 196 -7.354470 8 C py 43 -6.128514 2 N s 430 -5.862264 16 N s 224 -5.828297 9 C px 39 5.761606 2 N s 169 -5.019378 7 C s 225 4.704429 9 C py Vector 211 Occ=0.000000D+00 E= 1.089149D+00 MO Center= 1.2D-01, 5.2D-02, -8.1D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.310762 5 C s 194 8.407671 8 C s 224 8.102019 9 C px 169 -7.196588 7 C s 196 6.862315 8 C py 426 -6.207251 16 N s 430 -5.240052 16 N s 130 4.899621 5 C s 39 4.786868 2 N s 97 -4.549918 4 C s Vector 212 Occ=0.000000D+00 E= 1.093588D+00 MO Center= 4.1D-01, 1.8D-01, -2.2D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.457669 9 C s 252 -9.816124 10 C s 254 -9.372012 10 C py 224 7.951062 9 C px 225 -7.976441 9 C py 126 7.068181 5 C s 97 -6.172708 4 C s 132 5.467838 5 C py 282 -5.294470 11 C px 431 5.255015 16 N px Vector 213 Occ=0.000000D+00 E= 1.118008D+00 MO Center= -5.6D-02, -1.7D-01, -8.4D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.501658 11 C s 97 -9.996055 4 C s 252 -8.549178 10 C s 223 7.619558 9 C s 165 7.566053 7 C s 126 -7.373782 5 C s 194 -7.389165 8 C s 39 5.986296 2 N s 426 5.370241 16 N s 253 5.224327 10 C px Vector 214 Occ=0.000000D+00 E= 1.125261D+00 MO Center= 1.8D-01, -3.4D-02, -2.3D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -10.336377 9 C s 169 9.526534 7 C s 252 9.452353 10 C s 126 -9.240897 5 C s 43 8.431595 2 N s 97 7.262602 4 C s 194 5.928007 8 C s 130 -5.666967 5 C s 281 -5.591130 11 C s 253 -4.624882 10 C px Vector 215 Occ=0.000000D+00 E= 1.139676D+00 MO Center= -3.7D-01, 4.0D-01, -2.6D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.596518 5 C s 223 -14.327397 9 C s 252 10.551441 10 C s 253 -7.794595 10 C px 97 7.520530 4 C s 225 7.142871 9 C py 430 -6.865517 16 N s 254 6.639285 10 C py 282 6.520879 11 C px 281 -5.361988 11 C s Vector 216 Occ=0.000000D+00 E= 1.156639D+00 MO Center= -4.9D-02, 1.4D-01, -7.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.176913 8 C s 126 -8.278193 5 C s 43 5.076958 2 N s 223 -4.668318 9 C s 127 -4.314378 5 C px 131 -4.026393 5 C px 310 3.972877 12 N s 99 3.636449 4 C py 430 3.621618 16 N s 97 3.272327 4 C s Vector 217 Occ=0.000000D+00 E= 1.162694D+00 MO Center= 1.5D+00, 2.6D-01, 3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.458300 5 C s 196 5.388973 8 C py 252 -4.933813 10 C s 194 -4.794395 8 C s 372 4.352240 14 O s 97 -3.942892 4 C s 311 -3.954055 12 N px 43 3.704394 2 N s 343 3.510879 13 O s 430 -3.260572 16 N s Vector 218 Occ=0.000000D+00 E= 1.169052D+00 MO Center= 5.7D-01, -1.5D-01, -9.5D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.752265 5 C s 281 6.210798 11 C s 43 -5.908582 2 N s 97 -5.740762 4 C s 194 -5.331761 8 C s 401 5.234617 15 O s 196 5.206113 8 C py 252 -5.182428 10 C s 283 4.981897 11 C py 426 -4.992451 16 N s Vector 219 Occ=0.000000D+00 E= 1.179416D+00 MO Center= -2.5D-01, 4.7D-01, -3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -13.326485 10 C s 223 12.595849 9 C s 225 -7.600197 9 C py 281 6.789034 11 C s 165 6.539807 7 C s 253 6.517312 10 C px 97 -5.958889 4 C s 254 -4.499402 10 C py 196 4.252208 8 C py 401 3.839463 15 O s Vector 220 Occ=0.000000D+00 E= 1.181688D+00 MO Center= 1.3D-02, -7.2D-01, -1.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.505565 9 C s 165 8.959753 7 C s 194 -8.571258 8 C s 169 8.477819 7 C s 133 5.579808 5 C pz 252 -5.402123 10 C s 126 -5.304951 5 C s 43 5.135414 2 N s 281 5.127827 11 C s 102 4.438554 4 C px Vector 221 Occ=0.000000D+00 E= 1.189227D+00 MO Center= -8.3D-01, -2.7D-01, -3.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.016424 5 C s 281 8.263149 11 C s 223 6.447545 9 C s 132 -6.266344 5 C py 97 -6.100042 4 C s 426 -5.701324 16 N s 252 -5.491096 10 C s 283 5.295086 11 C py 99 -5.032928 4 C py 165 4.424078 7 C s Vector 222 Occ=0.000000D+00 E= 1.194825D+00 MO Center= -2.4D-01, 1.5D-02, -1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.896581 5 C s 252 -8.691469 10 C s 281 7.703999 11 C s 426 -6.558323 16 N s 39 -6.353266 2 N s 223 5.769761 9 C s 459 5.196579 17 O s 127 5.154369 5 C px 99 -4.468140 4 C py 194 -4.174470 8 C s Vector 223 Occ=0.000000D+00 E= 1.204323D+00 MO Center= 5.9D-01, 3.0D-01, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.807262 11 C s 126 12.082925 5 C s 223 11.986795 9 C s 252 -11.997835 10 C s 97 -9.077736 4 C s 194 -8.551542 8 C s 430 7.611162 16 N s 253 6.058371 10 C px 225 -5.342442 9 C py 283 4.706615 11 C py Vector 224 Occ=0.000000D+00 E= 1.204999D+00 MO Center= -9.6D-02, 1.9D-01, 2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.398890 9 C s 252 -8.680533 10 C s 430 -8.095706 16 N s 426 -5.989136 16 N s 253 5.621250 10 C px 194 -4.817183 8 C s 225 -4.739229 9 C py 459 4.693970 17 O s 488 4.685378 18 O s 126 4.171321 5 C s Vector 225 Occ=0.000000D+00 E= 1.208723D+00 MO Center= -2.2D-01, -7.5D-01, -2.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.709362 5 C s 97 -6.602475 4 C s 169 -6.086703 7 C s 194 -5.739156 8 C s 223 5.477531 9 C s 165 -3.489243 7 C s 430 -3.476802 16 N s 130 2.783011 5 C s 132 2.703428 5 C py 201 -2.620504 8 C pz Vector 226 Occ=0.000000D+00 E= 1.218468D+00 MO Center= -5.0D-01, -1.4D+00, -3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.401669 5 C s 39 -8.215801 2 N s 99 -6.849295 4 C py 132 6.490964 5 C py 281 5.739505 11 C s 97 -4.457653 4 C s 426 4.349821 16 N s 282 -3.281847 11 C px 257 3.188232 10 C px 169 3.025176 7 C s Vector 227 Occ=0.000000D+00 E= 1.220223D+00 MO Center= 4.3D-01, 9.2D-01, 1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 8.728169 8 C px 257 -7.531308 10 C px 224 5.924775 9 C px 426 5.586370 16 N s 401 -5.479881 15 O s 314 5.091766 12 N s 223 -4.980193 9 C s 98 -4.131539 4 C px 282 -4.120353 11 C px 169 -3.961880 7 C s Vector 228 Occ=0.000000D+00 E= 1.233179D+00 MO Center= -5.4D-01, -3.9D-01, -4.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.699207 2 N s 194 -7.873813 8 C s 165 -6.788921 7 C s 281 6.650164 11 C s 169 -5.963505 7 C s 72 -5.774954 3 O s 314 4.200250 12 N s 14 -4.162220 1 O s 103 3.936409 4 C py 254 3.899126 10 C py Vector 229 Occ=0.000000D+00 E= 1.235764D+00 MO Center= 1.0D-01, 6.7D-01, 6.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.790294 16 N s 195 6.926437 8 C px 372 -6.509717 14 O s 223 -5.614890 9 C s 194 5.414003 8 C s 224 4.554333 9 C px 488 -4.503263 18 O s 314 4.261625 12 N s 97 -4.136705 4 C s 426 3.943798 16 N s Vector 230 Occ=0.000000D+00 E= 1.240977D+00 MO Center= 4.8D-01, 2.1D-01, 1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.371163 7 C s 314 10.051891 12 N s 257 -9.100152 10 C px 126 -6.837063 5 C s 165 6.763199 7 C s 43 -6.404382 2 N s 430 6.311962 16 N s 97 5.929222 4 C s 133 5.841679 5 C pz 252 5.659286 10 C s Vector 231 Occ=0.000000D+00 E= 1.250100D+00 MO Center= 9.9D-02, 2.4D-01, 6.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.452824 11 C s 99 -6.289237 4 C py 283 6.106477 11 C py 223 -6.021785 9 C s 126 5.880412 5 C s 39 -5.113353 2 N s 254 4.155576 10 C py 314 -3.999273 12 N s 459 3.425811 17 O s 228 -3.256482 9 C px Vector 232 Occ=0.000000D+00 E= 1.253069D+00 MO Center= -2.2D-01, 5.2D-01, 1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 -4.007549 13 O s 72 3.814099 3 O s 165 3.809057 7 C s 254 -3.146294 10 C py 200 3.046474 8 C py 430 -3.035459 16 N s 281 -2.861383 11 C s 126 -2.730167 5 C s 194 2.687591 8 C s 97 -2.646334 4 C s Vector 233 Occ=0.000000D+00 E= 1.257406D+00 MO Center= 6.2D-01, -2.5D-01, 2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.368510 1 O s 281 -4.308005 11 C s 39 4.143940 2 N s 343 3.675500 13 O s 97 -3.635670 4 C s 283 -3.413773 11 C py 72 -3.270303 3 O s 252 3.231962 10 C s 126 -2.744497 5 C s 43 -2.511970 2 N s Vector 234 Occ=0.000000D+00 E= 1.265152D+00 MO Center= -4.8D-01, 2.2D-02, 1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 9.803517 18 O s 252 8.244656 10 C s 72 -7.530597 3 O s 431 7.404159 16 N px 126 -6.287402 5 C s 43 5.784667 2 N s 44 -5.696041 2 N px 430 -4.703601 16 N s 459 -4.502347 17 O s 169 4.328596 7 C s Vector 235 Occ=0.000000D+00 E= 1.270812D+00 MO Center= 6.3D-02, 9.2D-02, -1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.945451 8 C s 314 6.132772 12 N s 14 -5.757167 1 O s 254 -5.764938 10 C py 97 -4.887746 4 C s 223 4.883294 9 C s 39 4.429971 2 N s 283 -4.342684 11 C py 252 4.279905 10 C s 282 -4.211087 11 C px Vector 236 Occ=0.000000D+00 E= 1.277875D+00 MO Center= 3.6D-01, -7.4D-02, 9.8D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.731668 16 N s 14 7.657940 1 O s 459 -7.204332 17 O s 372 6.984554 14 O s 39 -6.773979 2 N s 200 -6.377217 8 C py 132 6.268018 5 C py 97 5.826075 4 C s 229 5.026237 9 C py 254 4.812534 10 C py Vector 237 Occ=0.000000D+00 E= 1.282168D+00 MO Center= -5.1D-01, -4.7D-01, -4.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.745539 8 C s 72 -7.413598 3 O s 223 -5.894344 9 C s 431 -5.275711 16 N px 257 5.099819 10 C px 44 -4.801661 2 N px 488 -4.793478 18 O s 252 4.683138 10 C s 314 -4.293498 12 N s 397 4.181937 15 O s Vector 238 Occ=0.000000D+00 E= 1.285968D+00 MO Center= 1.5D-01, 1.0D-01, -1.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 12.807358 10 C s 43 8.207163 2 N s 281 -6.869976 11 C s 39 6.599514 2 N s 169 5.654108 7 C s 195 -5.441153 8 C px 459 5.434515 17 O s 426 -4.920943 16 N s 224 -4.802938 9 C px 98 4.690545 4 C px Vector 239 Occ=0.000000D+00 E= 1.286510D+00 MO Center= 8.9D-02, -7.4D-01, 5.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.350218 7 C s 43 9.923791 2 N s 126 -8.992418 5 C s 97 7.912953 4 C s 130 -6.556828 5 C s 194 5.683000 8 C s 14 -5.364957 1 O s 133 5.385719 5 C pz 102 5.161675 4 C px 252 -5.134915 10 C s Vector 240 Occ=0.000000D+00 E= 1.296744D+00 MO Center= 2.9D-02, -3.7D-05, 6.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 11.352719 12 N s 343 -7.474737 13 O s 281 -6.222381 11 C s 169 6.143799 7 C s 257 -5.751815 10 C px 259 -4.419934 10 C pz 130 -3.975265 5 C s 252 3.831085 10 C s 194 -3.629793 8 C s 133 3.600116 5 C pz Vector 241 Occ=0.000000D+00 E= 1.303784D+00 MO Center= -1.1D-01, -3.5D-01, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 9.058273 13 O s 252 8.804335 10 C s 314 -7.266119 12 N s 43 6.133951 2 N s 14 -6.038368 1 O s 97 -4.259871 4 C s 165 -3.990295 7 C s 257 3.957531 10 C px 72 3.617837 3 O s 316 -3.403399 12 N py Vector 242 Occ=0.000000D+00 E= 1.309516D+00 MO Center= -6.2D-02, 2.2D-01, 1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.564491 5 C s 194 -7.710048 8 C s 459 -7.309938 17 O s 252 -7.149733 10 C s 372 -5.579464 14 O s 430 4.781935 16 N s 488 4.382265 18 O s 431 4.079729 16 N px 165 -3.560558 7 C s 368 3.187210 14 O s Vector 243 Occ=0.000000D+00 E= 1.312522D+00 MO Center= 1.3D+00, 2.7D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.755099 12 N s 372 -10.454632 14 O s 488 -6.806533 18 O s 97 -5.855346 4 C s 317 5.590738 12 N pz 459 5.319826 17 O s 431 -5.271967 16 N px 316 -4.342615 12 N py 43 4.313623 2 N s 281 4.320629 11 C s Vector 244 Occ=0.000000D+00 E= 1.323330D+00 MO Center= 1.3D-01, -1.3D-02, -1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 15.458475 12 N s 257 -11.051700 10 C px 252 -8.050545 10 C s 343 -6.574967 13 O s 169 -5.380449 7 C s 397 4.921293 15 O s 199 -4.868174 8 C px 97 4.634001 4 C s 430 -4.216497 16 N s 368 4.160034 14 O s Vector 245 Occ=0.000000D+00 E= 1.327030D+00 MO Center= -1.9D-01, 4.2D-01, -6.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.800555 9 C s 169 -10.515462 7 C s 194 -10.019025 8 C s 97 -8.265629 4 C s 397 -7.257343 15 O s 165 -7.086922 7 C s 133 -5.508164 5 C pz 130 4.409291 5 C s 372 3.930026 14 O s 103 3.886937 4 C py Vector 246 Occ=0.000000D+00 E= 1.336885D+00 MO Center= 5.5D-01, -2.8D-01, 2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 11.245257 13 O s 459 -11.079638 17 O s 252 -9.963223 10 C s 126 -9.366127 5 C s 169 9.358516 7 C s 430 7.885739 16 N s 372 -6.556064 14 O s 223 6.260012 9 C s 314 -6.257885 12 N s 488 5.923698 18 O s Vector 247 Occ=0.000000D+00 E= 1.344171D+00 MO Center= -4.1D-02, -6.0D-02, -8.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.723536 2 N s 314 9.280430 12 N s 281 -9.089914 11 C s 14 -7.516125 1 O s 224 6.014525 9 C px 397 -5.533952 15 O s 103 5.504217 4 C py 257 -4.520898 10 C px 254 -4.166358 10 C py 68 4.141005 3 O s Vector 248 Occ=0.000000D+00 E= 1.350164D+00 MO Center= 5.8D-01, -5.0D-02, 8.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 10.700050 10 C s 97 10.559876 4 C s 281 -10.343156 11 C s 343 9.624269 13 O s 372 -9.264010 14 O s 126 -7.813979 5 C s 317 6.307447 12 N pz 316 -6.275213 12 N py 169 -5.676108 7 C s 194 -5.478467 8 C s Vector 249 Occ=0.000000D+00 E= 1.353765D+00 MO Center= 2.2D-01, -1.5D-01, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.515298 9 C s 281 12.674599 11 C s 169 11.203310 7 C s 72 7.501817 3 O s 252 -7.461126 10 C s 314 6.730884 12 N s 488 6.537879 18 O s 133 6.448654 5 C pz 97 -6.287320 4 C s 194 -5.853512 8 C s Vector 250 Occ=0.000000D+00 E= 1.365082D+00 MO Center= -4.1D-01, -3.1D-01, -2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.686963 1 O s 126 9.270427 5 C s 372 -8.268420 14 O s 43 -7.248505 2 N s 98 6.988101 4 C px 44 -6.698991 2 N px 194 6.385285 8 C s 281 -6.171767 11 C s 45 6.088259 2 N py 314 5.698696 12 N s Vector 251 Occ=0.000000D+00 E= 1.370001D+00 MO Center= -2.8D-01, -3.3D-01, -2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 21.253042 11 C s 43 -13.198754 2 N s 72 12.178380 3 O s 194 -10.732149 8 C s 314 -10.629515 12 N s 430 7.113062 16 N s 257 6.926734 10 C px 200 -6.446605 8 C py 98 -6.071287 4 C px 126 5.840851 5 C s Vector 252 Occ=0.000000D+00 E= 1.377427D+00 MO Center= -3.2D-01, 2.5D-01, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 22.970043 16 N s 43 10.957365 2 N s 169 9.722111 7 C s 488 -8.895277 18 O s 459 -8.372640 17 O s 14 -7.959022 1 O s 199 7.526015 8 C px 372 7.524913 14 O s 200 -6.297039 8 C py 130 -5.882276 5 C s Vector 253 Occ=0.000000D+00 E= 1.385509D+00 MO Center= -2.6D-01, 6.6D-03, -2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.163507 11 C s 97 -8.676332 4 C s 343 -6.531595 13 O s 169 5.789429 7 C s 132 -5.606357 5 C py 126 5.503630 5 C s 314 4.989349 12 N s 426 -4.765610 16 N s 98 -4.669329 4 C px 257 -4.246786 10 C px Vector 254 Occ=0.000000D+00 E= 1.394704D+00 MO Center= 3.9D-01, 3.8D-01, 2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 9.229517 10 C s 314 -8.999602 12 N s 43 8.404259 2 N s 194 7.842418 8 C s 223 7.080037 9 C s 281 -6.982842 11 C s 14 -6.505595 1 O s 343 6.361424 13 O s 225 5.942142 9 C py 126 -5.837387 5 C s Vector 255 Occ=0.000000D+00 E= 1.406817D+00 MO Center= -2.1D-01, 5.0D-01, 5.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.183724 7 C s 194 6.680571 8 C s 133 6.495843 5 C pz 314 -6.344302 12 N s 254 -5.550344 10 C py 199 5.341154 8 C px 130 -5.182436 5 C s 372 5.114761 14 O s 43 5.045934 2 N s 165 4.613038 7 C s Vector 256 Occ=0.000000D+00 E= 1.414980D+00 MO Center= -5.4D-01, 9.6D-02, -6.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 14.828444 16 N s 459 -11.194550 17 O s 72 -10.436996 3 O s 223 -9.904292 9 C s 252 9.938548 10 C s 14 9.835019 1 O s 44 -7.844632 2 N px 225 7.669786 9 C py 200 -5.928187 8 C py 132 5.844018 5 C py Vector 257 Occ=0.000000D+00 E= 1.417153D+00 MO Center= -5.6D-01, 7.1D-01, -2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 16.486158 18 O s 97 -14.163446 4 C s 431 10.642316 16 N px 459 -10.411794 17 O s 281 10.027289 11 C s 252 -9.735742 10 C s 430 -9.211859 16 N s 43 8.255561 2 N s 484 -6.037492 18 O s 432 5.219714 16 N py Vector 258 Occ=0.000000D+00 E= 1.425527D+00 MO Center= -4.6D-01, -2.5D-01, -3.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 15.912333 8 C s 223 -12.812541 9 C s 126 -12.584284 5 C s 281 -9.063906 11 C s 488 -7.985958 18 O s 431 -7.433181 16 N px 14 -7.014289 1 O s 225 6.761916 9 C py 97 6.688045 4 C s 132 -5.866885 5 C py Vector 259 Occ=0.000000D+00 E= 1.438188D+00 MO Center= -6.2D-01, 3.6D-02, -5.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.506527 4 C s 43 -8.808955 2 N s 126 -8.466617 5 C s 488 7.719753 18 O s 430 -7.550585 16 N s 169 -6.684830 7 C s 194 6.549849 8 C s 165 -5.607853 7 C s 14 5.048562 1 O s 397 -4.998554 15 O s Vector 260 Occ=0.000000D+00 E= 1.441411D+00 MO Center= -9.3D-01, -6.4D-01, -4.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.677757 2 N s 430 -17.093367 16 N s 72 -14.925784 3 O s 459 10.418044 17 O s 97 -9.833722 4 C s 44 -8.744821 2 N px 126 8.334015 5 C s 223 7.948791 9 C s 102 7.287273 4 C px 103 7.014426 4 C py Vector 261 Occ=0.000000D+00 E= 1.454240D+00 MO Center= -5.7D-01, -5.5D-02, -6.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.833774 4 C s 169 -12.481773 7 C s 126 -11.464881 5 C s 165 -9.305372 7 C s 252 8.661070 10 C s 281 -8.652925 11 C s 488 6.622383 18 O s 223 -6.579020 9 C s 99 5.547900 4 C py 130 5.453079 5 C s Vector 262 Occ=0.000000D+00 E= 1.460923D+00 MO Center= 4.4D-01, -3.5D-01, -7.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.208876 4 C s 252 -7.078828 10 C s 281 -5.421178 11 C s 282 5.443059 11 C px 343 -5.280061 13 O s 339 5.252332 13 O s 195 5.181785 8 C px 426 5.058489 16 N s 225 4.364568 9 C py 430 -4.370027 16 N s Vector 263 Occ=0.000000D+00 E= 1.464515D+00 MO Center= -4.8D-01, 2.2D-01, -5.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 15.333355 8 C s 430 -11.210013 16 N s 459 9.244625 17 O s 165 -8.547582 7 C s 169 -8.194135 7 C s 252 -7.017449 10 C s 281 6.510695 11 C s 72 -6.174918 3 O s 14 5.841582 1 O s 224 5.310761 9 C px Vector 264 Occ=0.000000D+00 E= 1.467520D+00 MO Center= -6.7D-01, -5.3D-02, -7.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.784159 7 C s 194 16.896633 8 C s 97 15.143525 4 C s 126 -15.092838 5 C s 281 -9.788694 11 C s 165 8.792650 7 C s 133 8.511180 5 C pz 314 7.889396 12 N s 130 -7.724436 5 C s 488 7.392629 18 O s Vector 265 Occ=0.000000D+00 E= 1.485308D+00 MO Center= -4.2D-01, -3.9D-01, -3.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.216841 5 C s 169 -12.060189 7 C s 281 -11.403611 11 C s 14 -8.674521 1 O s 72 8.393409 3 O s 44 8.016532 2 N px 254 -6.917256 10 C py 130 6.861381 5 C s 10 6.177395 1 O s 102 -5.991804 4 C px Vector 266 Occ=0.000000D+00 E= 1.494447D+00 MO Center= -5.4D-01, -4.3D-01, -4.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 13.135498 3 O s 44 11.710679 2 N px 14 -9.800290 1 O s 257 -7.339538 10 C px 68 -6.479589 3 O s 224 -6.443559 9 C px 286 6.225784 11 C px 102 -5.893017 4 C px 195 -5.221695 8 C px 46 5.073748 2 N pz Vector 267 Occ=0.000000D+00 E= 1.506301D+00 MO Center= 1.9D-01, -2.3D-01, -2.8D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 25.438212 4 C s 252 14.137770 10 C s 126 -13.223910 5 C s 281 -12.681601 11 C s 223 -11.648075 9 C s 282 10.564617 11 C px 254 8.693573 10 C py 98 7.757538 4 C px 225 7.447963 9 C py 196 -6.651578 8 C py Vector 268 Occ=0.000000D+00 E= 1.509618D+00 MO Center= -2.6D-01, 9.5D-03, -3.9D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 18.844159 9 C s 281 13.815836 11 C s 252 -13.473050 10 C s 126 -13.231961 5 C s 98 -7.974119 4 C px 282 -7.245047 11 C px 488 -6.123322 18 O s 253 5.505744 10 C px 194 -5.217385 8 C s 195 -4.815695 8 C px Vector 269 Occ=0.000000D+00 E= 1.513921D+00 MO Center= -3.7D-01, 1.9D-01, -4.7D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -11.378910 8 C s 165 11.115279 7 C s 169 10.937976 7 C s 224 -7.395561 9 C px 98 6.373969 4 C px 430 6.329019 16 N s 195 -6.263307 8 C px 254 5.944056 10 C py 128 -4.793458 5 C py 130 -4.479908 5 C s Vector 270 Occ=0.000000D+00 E= 1.521863D+00 MO Center= -4.8D-01, 1.7D-01, -7.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.238180 7 C s 430 11.298064 16 N s 459 -8.450879 17 O s 43 7.966306 2 N s 130 -7.494184 5 C s 199 6.914135 8 C px 281 6.573279 11 C s 102 5.977349 4 C px 223 5.460066 9 C s 133 5.209052 5 C pz Vector 271 Occ=0.000000D+00 E= 1.533606D+00 MO Center= -5.0D-01, -8.2D-03, -5.9D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.728515 5 C s 252 -7.532451 10 C s 169 7.291524 7 C s 194 -6.903034 8 C s 165 6.136493 7 C s 98 5.882418 4 C px 223 5.693641 9 C s 488 -5.464062 18 O s 132 -4.774337 5 C py 99 -4.686004 4 C py Vector 272 Occ=0.000000D+00 E= 1.535640D+00 MO Center= 5.8D-01, -2.0D-01, 1.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 18.810694 9 C s 252 -9.377957 10 C s 253 7.064557 10 C px 314 -6.021494 12 N s 225 -5.924267 9 C py 97 -5.437402 4 C s 43 -5.348532 2 N s 72 4.901184 3 O s 219 -4.242231 9 C s 194 -4.081769 8 C s Vector 273 Occ=0.000000D+00 E= 1.550002D+00 MO Center= -2.6D-01, 4.7D-01, -4.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.913336 9 C s 126 -11.286070 5 C s 195 -10.584491 8 C px 43 -8.495181 2 N s 97 7.522279 4 C s 224 -6.900696 9 C px 169 -5.829257 7 C s 459 5.702247 17 O s 197 -5.624763 8 C pz 14 5.581671 1 O s Vector 274 Occ=0.000000D+00 E= 1.559353D+00 MO Center= 3.4D-01, -2.0D-01, -5.1D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 22.227950 10 C s 126 -17.981007 5 C s 281 -11.074119 11 C s 194 9.997825 8 C s 223 -8.980459 9 C s 97 8.748450 4 C s 426 6.586606 16 N s 283 -6.499420 11 C py 254 -6.282065 10 C py 546 5.737387 23 H s Vector 275 Occ=0.000000D+00 E= 1.576236D+00 MO Center= -1.7D-01, 3.9D-01, -2.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 14.958567 8 C s 126 -12.993537 5 C s 281 9.570162 11 C s 196 -7.520767 8 C py 430 -5.018614 16 N s 427 4.317687 16 N px 127 -4.070477 5 C px 254 3.764663 10 C py 197 -3.693882 8 C pz 455 -3.684080 17 O s Vector 276 Occ=0.000000D+00 E= 1.588176D+00 MO Center= -1.4D-01, 4.1D-01, -2.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.829765 5 C s 169 -14.811392 7 C s 43 -8.780930 2 N s 130 8.647542 5 C s 223 -7.209759 9 C s 196 6.327342 8 C py 430 -6.331736 16 N s 252 -5.111449 10 C s 72 5.024067 3 O s 195 4.909714 8 C px Vector 277 Occ=0.000000D+00 E= 1.594225D+00 MO Center= -4.2D-01, 1.1D-01, -3.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 21.062335 5 C s 223 12.244828 9 C s 97 -12.172206 4 C s 281 11.788894 11 C s 194 -11.659338 8 C s 252 -11.488744 10 C s 99 -8.043626 4 C py 283 5.221420 11 C py 225 -4.436219 9 C py 129 4.079037 5 C pz Vector 278 Occ=0.000000D+00 E= 1.611373D+00 MO Center= -2.9D-01, -5.6D-01, -1.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -19.158784 11 C s 252 18.253505 10 C s 126 -12.142155 5 C s 169 11.605168 7 C s 194 11.217494 8 C s 97 8.122139 4 C s 223 -6.493160 9 C s 130 -6.155299 5 C s 43 5.829406 2 N s 165 5.403737 7 C s Vector 279 Occ=0.000000D+00 E= 1.614376D+00 MO Center= -4.3D-01, 2.4D-01, -3.2D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 21.050802 8 C s 126 -15.096219 5 C s 223 -13.677192 9 C s 252 10.464619 10 C s 165 -6.293935 7 C s 281 6.288474 11 C s 43 6.040061 2 N s 397 -5.789970 15 O s 224 5.538324 9 C px 225 5.422269 9 C py Vector 280 Occ=0.000000D+00 E= 1.618446D+00 MO Center= -4.7D-01, 7.6D-02, -4.9D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -13.542134 5 C s 223 12.660974 9 C s 97 12.448207 4 C s 165 -11.651648 7 C s 99 8.336760 4 C py 169 -8.058273 7 C s 281 -7.571487 11 C s 129 -6.372656 5 C pz 283 -6.384429 11 C py 127 -5.795107 5 C px Vector 281 Occ=0.000000D+00 E= 1.624434D+00 MO Center= -7.0D-01, 2.9D-01, -7.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.392487 5 C s 281 11.220548 11 C s 169 -10.612486 7 C s 254 8.041337 10 C py 430 -7.944088 16 N s 97 -7.745699 4 C s 130 7.300562 5 C s 99 -7.221739 4 C py 223 -6.032663 9 C s 283 6.017529 11 C py Vector 282 Occ=0.000000D+00 E= 1.654414D+00 MO Center= -1.7D-01, 2.8D-01, -8.1D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 16.389683 11 C s 254 10.832274 10 C py 223 -10.452483 9 C s 126 -7.555942 5 C s 225 5.556198 9 C py 283 5.159180 11 C py 426 4.921080 16 N s 196 -4.888568 8 C py 98 -4.718205 4 C px 128 4.697124 5 C py Vector 283 Occ=0.000000D+00 E= 1.658946D+00 MO Center= -9.0D-01, -7.8D-01, -4.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 15.062639 11 C s 252 -10.598520 10 C s 126 8.951999 5 C s 97 -7.692958 4 C s 98 -4.858357 4 C px 195 4.476121 8 C px 253 3.855272 10 C px 128 3.709586 5 C py 282 -3.309573 11 C px 310 -2.929975 12 N s Vector 284 Occ=0.000000D+00 E= 1.665431D+00 MO Center= -2.1D-01, -2.3D-01, -3.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.888672 8 C s 97 9.050278 4 C s 223 -9.009615 9 C s 165 -6.765776 7 C s 169 -6.185760 7 C s 39 -5.808404 2 N s 43 -4.678822 2 N s 254 4.634234 10 C py 310 -4.445086 12 N s 430 -4.447863 16 N s Vector 285 Occ=0.000000D+00 E= 1.672690D+00 MO Center= -2.6D-01, -2.5D-01, -8.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.911529 4 C s 169 8.891901 7 C s 126 8.720235 5 C s 43 -6.500203 2 N s 196 6.220028 8 C py 165 5.362545 7 C s 252 -5.283511 10 C s 430 -4.546791 16 N s 426 -4.331566 16 N s 127 4.122212 5 C px Vector 286 Occ=0.000000D+00 E= 1.684078D+00 MO Center= 4.4D-01, -6.9D-01, 7.1D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 18.228961 5 C s 194 -5.424504 8 C s 282 4.830869 11 C px 122 -4.632275 5 C s 430 4.216236 16 N s 196 4.010925 8 C py 97 3.828370 4 C s 39 -3.772809 2 N s 98 3.625905 4 C px 99 -3.287136 4 C py Vector 287 Occ=0.000000D+00 E= 1.698131D+00 MO Center= -4.5D-01, 2.0D-01, -5.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.910465 5 C s 281 -10.064722 11 C s 254 -5.098995 10 C py 169 -4.809291 7 C s 165 -4.574664 7 C s 122 -3.973733 5 C s 223 -3.506470 9 C s 128 3.426820 5 C py 224 3.225508 9 C px 39 2.995006 2 N s Vector 288 Occ=0.000000D+00 E= 1.709635D+00 MO Center= 2.8D-01, -7.2D-01, -8.1D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.605610 5 C s 426 -6.430040 16 N s 224 5.470266 9 C px 254 -5.380819 10 C py 196 5.145612 8 C py 225 -4.719644 9 C py 39 4.458935 2 N s 252 -4.127290 10 C s 536 -3.905662 22 H s 287 -3.646778 11 C py Vector 289 Occ=0.000000D+00 E= 1.715816D+00 MO Center= -1.0D+00, -3.3D-01, -5.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -10.442408 11 C s 126 10.225546 5 C s 194 7.390549 8 C s 98 7.175808 4 C px 97 5.626595 4 C s 128 -4.244990 5 C py 148 -4.028244 6 H s 100 3.679379 4 C pz 310 -3.530243 12 N s 127 -3.501844 5 C px Vector 290 Occ=0.000000D+00 E= 1.721178D+00 MO Center= 4.3D-01, -3.3D-01, 7.6D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.896306 5 C s 223 12.485395 9 C s 194 -11.881967 8 C s 252 -11.346102 10 C s 97 -7.475801 4 C s 310 -5.596085 12 N s 253 4.419390 10 C px 283 4.185946 11 C py 281 3.997905 11 C s 165 3.681448 7 C s Vector 291 Occ=0.000000D+00 E= 1.736565D+00 MO Center= -4.7D-01, -7.0D-02, -3.9D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.084903 9 C s 225 -10.983377 9 C py 426 -9.621029 16 N s 252 -8.841615 10 C s 126 -8.079870 5 C s 397 6.196017 15 O s 196 6.128342 8 C py 253 6.019563 10 C px 254 -5.602146 10 C py 195 -5.490420 8 C px Vector 292 Occ=0.000000D+00 E= 1.759062D+00 MO Center= -8.1D-02, -2.4D-01, -3.6D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 14.907937 10 C s 281 -8.485449 11 C s 283 -8.422312 11 C py 97 8.014830 4 C s 223 -7.269266 9 C s 194 6.805436 8 C s 98 -6.099157 4 C px 254 -5.867703 10 C py 99 5.543731 4 C py 225 5.452547 9 C py Vector 293 Occ=0.000000D+00 E= 1.771951D+00 MO Center= 4.3D-01, 7.0D-01, 3.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.516551 9 C s 126 9.370995 5 C s 194 -7.829802 8 C s 225 -6.236554 9 C py 253 6.176160 10 C px 195 -5.531607 8 C px 169 -5.387759 7 C s 224 -5.344806 9 C px 310 -5.363273 12 N s 196 5.207225 8 C py Vector 294 Occ=0.000000D+00 E= 1.776820D+00 MO Center= 2.3D-01, -6.8D-01, -1.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.230471 5 C s 196 6.635050 8 C py 224 6.552768 9 C px 169 -5.688086 7 C s 225 -5.330911 9 C py 281 -5.311644 11 C s 254 -5.249653 10 C py 252 -5.173481 10 C s 195 4.608066 8 C px 97 4.020283 4 C s Vector 295 Occ=0.000000D+00 E= 1.790576D+00 MO Center= -4.6D-02, -2.9D-01, -4.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.779097 5 C s 223 12.570446 9 C s 194 -12.147579 8 C s 225 -9.899219 9 C py 253 9.596618 10 C px 196 8.618245 8 C py 310 -8.394872 12 N s 397 6.331479 15 O s 252 -6.212141 10 C s 281 5.255922 11 C s Vector 296 Occ=0.000000D+00 E= 1.807023D+00 MO Center= -1.2D+00, -3.9D-02, -8.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.199575 5 C s 131 5.919888 5 C px 169 5.064668 7 C s 127 4.702731 5 C px 122 -4.653599 5 C s 223 -4.484117 9 C s 140 -3.335176 5 C dxx 148 3.316726 6 H s 147 2.948716 6 H s 149 2.812296 6 H s Vector 297 Occ=0.000000D+00 E= 1.814227D+00 MO Center= 8.0D-02, 1.8D-01, -1.9D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.541879 9 C s 195 -9.583391 8 C px 97 -8.859158 4 C s 310 -8.813352 12 N s 224 -8.690470 9 C px 281 8.577566 11 C s 253 6.883676 10 C px 126 6.671906 5 C s 252 -5.309994 10 C s 194 -5.256792 8 C s Vector 298 Occ=0.000000D+00 E= 1.824121D+00 MO Center= 6.2D-01, 3.2D-02, 3.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.865416 5 C s 97 -7.714918 4 C s 196 5.853250 8 C py 224 5.459763 9 C px 430 -5.448328 16 N s 194 5.351339 8 C s 165 -4.652000 7 C s 281 3.769689 11 C s 98 -3.599687 4 C px 282 -3.584537 11 C px Vector 299 Occ=0.000000D+00 E= 1.832512D+00 MO Center= -3.0D-03, 3.0D-01, -1.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.581421 2 N s 252 -4.999670 10 C s 430 -4.747150 16 N s 281 -4.614571 11 C s 99 4.158348 4 C py 196 4.087747 8 C py 311 -3.511910 12 N px 253 -3.374160 10 C px 310 3.289226 12 N s 126 -3.260394 5 C s Vector 300 Occ=0.000000D+00 E= 1.854842D+00 MO Center= -6.9D-01, -2.0D-01, -7.7D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 14.249955 7 C s 126 -9.429834 5 C s 161 -6.421069 7 C s 182 -4.717591 7 C dyy 43 4.609141 2 N s 223 4.401013 9 C s 179 -4.369090 7 C dxx 122 4.102905 5 C s 97 -4.050246 4 C s 102 3.804891 4 C px Vector 301 Occ=0.000000D+00 E= 1.868420D+00 MO Center= -2.0D-01, -5.3D-01, -1.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.688960 5 C s 223 -7.068866 9 C s 252 6.959483 10 C s 165 -6.800210 7 C s 194 4.701833 8 C s 122 -4.514719 5 C s 281 -3.279855 11 C s 140 -3.155449 5 C dxx 225 3.095094 9 C py 143 -3.027482 5 C dyy Vector 302 Occ=0.000000D+00 E= 1.898146D+00 MO Center= 2.2D-01, 2.7D-01, 1.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.485306 5 C s 223 7.848924 9 C s 195 -5.560496 8 C px 194 -4.869650 8 C s 165 -4.190109 7 C s 224 -3.406184 9 C px 311 3.357461 12 N px 39 -3.325977 2 N s 426 -3.337514 16 N s 253 3.287782 10 C px Vector 303 Occ=0.000000D+00 E= 1.916270D+00 MO Center= 6.2D-01, 2.3D-03, 3.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.691184 12 N s 426 -5.543618 16 N s 165 4.526575 7 C s 428 4.253811 16 N py 253 -4.168930 10 C px 194 3.714377 8 C s 39 -3.503694 2 N s 196 3.514841 8 C py 195 -3.045590 8 C px 130 -2.875937 5 C s Vector 304 Occ=0.000000D+00 E= 1.933698D+00 MO Center= 1.6D+00, 1.4D-01, 4.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.724386 5 C s 281 -5.269633 11 C s 310 -5.100187 12 N s 195 4.577244 8 C px 223 -4.535415 9 C s 253 -4.128514 10 C px 225 3.974425 9 C py 314 3.896543 12 N s 224 3.748351 9 C px 397 -3.443751 15 O s Vector 305 Occ=0.000000D+00 E= 1.948704D+00 MO Center= 5.2D-01, -2.1D-01, 7.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.234712 11 C s 252 -7.821007 10 C s 223 5.825085 9 C s 194 -5.341684 8 C s 99 -4.581676 4 C py 283 3.976717 11 C py 426 3.933213 16 N s 224 -3.812779 9 C px 97 -3.460668 4 C s 253 3.416749 10 C px Vector 306 Occ=0.000000D+00 E= 1.956146D+00 MO Center= -7.4D-02, -9.9D-01, -1.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.422469 8 C s 223 -11.431541 9 C s 310 11.245874 12 N s 253 -10.480470 10 C px 252 8.377780 10 C s 97 8.218585 4 C s 39 -6.919709 2 N s 99 -6.852869 4 C py 225 6.774922 9 C py 126 -5.943484 5 C s Vector 307 Occ=0.000000D+00 E= 1.993049D+00 MO Center= -6.8D-01, 5.2D-01, -1.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.929674 9 C s 196 7.893408 8 C py 195 -7.431879 8 C px 426 -7.311317 16 N s 252 -5.682762 10 C s 428 5.127460 16 N py 225 -4.830222 9 C py 39 4.546530 2 N s 224 -3.599746 9 C px 99 3.485513 4 C py Vector 308 Occ=0.000000D+00 E= 2.013680D+00 MO Center= -3.8D-01, -7.3D-01, -1.7D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.831719 5 C s 426 -6.670750 16 N s 310 6.618505 12 N s 314 -6.620701 12 N s 196 5.486547 8 C py 165 -5.259500 7 C s 223 4.672129 9 C s 39 4.005069 2 N s 225 -3.756090 9 C py 428 3.558235 16 N py Vector 309 Occ=0.000000D+00 E= 2.033142D+00 MO Center= -7.8D-01, 2.8D-01, -2.4D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 18.005112 16 N s 39 -11.118703 2 N s 196 -8.849538 8 C py 223 -7.208469 9 C s 99 -6.088515 4 C py 430 -6.083563 16 N s 225 5.892439 9 C py 252 5.304500 10 C s 43 5.263737 2 N s 128 -4.555404 5 C py Vector 310 Occ=0.000000D+00 E= 2.046311D+00 MO Center= -4.5D-01, -7.2D-01, -1.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 9.445786 16 N s 310 -8.344513 12 N s 281 -7.675421 11 C s 98 7.471390 4 C px 39 5.429112 2 N s 41 5.170173 2 N py 314 4.058803 12 N s 253 3.684231 10 C px 40 -3.653478 2 N px 10 3.572402 1 O s Vector 311 Occ=0.000000D+00 E= 2.052447D+00 MO Center= -7.5D-01, -1.3D+00, -2.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.577675 2 N s 43 -8.827944 2 N s 426 8.482696 16 N s 99 6.837483 4 C py 169 -5.974731 7 C s 130 4.824337 5 C s 195 4.254220 8 C px 35 -3.994620 2 N s 310 -3.772002 12 N s 41 3.710770 2 N py Vector 312 Occ=0.000000D+00 E= 2.073358D+00 MO Center= -1.2D+00, 3.1D-01, -3.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 9.612611 5 C py 426 6.619046 16 N s 194 -5.947076 8 C s 39 -5.871432 2 N s 98 -5.215708 4 C px 97 4.253829 4 C s 195 3.992802 8 C px 43 3.961704 2 N s 99 3.159445 4 C py 254 -3.097896 10 C py Vector 313 Occ=0.000000D+00 E= 2.087718D+00 MO Center= -4.5D-01, 7.5D-01, 6.6D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.773403 9 C s 195 -10.396631 8 C px 126 -6.328514 5 C s 281 6.331661 11 C s 224 -6.128646 9 C px 197 -5.255765 8 C pz 196 -5.063473 8 C py 98 -4.834190 4 C px 427 4.359448 16 N px 194 -4.320109 8 C s Vector 314 Occ=0.000000D+00 E= 2.103406D+00 MO Center= -1.4D-01, 1.2D+00, 2.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.742397 2 N s 426 -6.227598 16 N s 128 -5.989101 5 C py 195 -3.634504 8 C px 194 3.453932 8 C s 197 -2.619861 8 C pz 98 2.604095 4 C px 43 -2.197154 2 N s 252 2.173777 10 C s 430 2.113661 16 N s Vector 315 Occ=0.000000D+00 E= 2.109779D+00 MO Center= 1.6D-01, -1.3D-01, 1.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.816655 11 C s 98 -9.674232 4 C px 194 -6.420947 8 C s 252 -5.557380 10 C s 169 -5.254754 7 C s 39 -4.649828 2 N s 253 4.382192 10 C px 128 4.246355 5 C py 224 -4.087329 9 C px 430 -3.989320 16 N s Vector 316 Occ=0.000000D+00 E= 2.129404D+00 MO Center= 2.9D-02, -5.6D-01, 4.5D-03, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 5.017321 16 N s 126 4.885619 5 C s 97 -4.173174 4 C s 281 4.156874 11 C s 39 4.060554 2 N s 195 4.003251 8 C px 112 3.675133 4 C dxy 129 3.228235 5 C pz 252 -3.057115 10 C s 196 2.890634 8 C py Vector 317 Occ=0.000000D+00 E= 2.141618D+00 MO Center= 5.3D-01, 9.0D-01, 4.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.446719 5 C s 223 -4.347235 9 C s 546 4.014041 23 H s 401 -3.801941 15 O s 122 -3.763441 5 C s 252 3.631011 10 C s 430 3.486734 16 N s 225 3.154217 9 C py 140 -2.766389 5 C dxx 99 -2.689586 4 C py Vector 318 Occ=0.000000D+00 E= 2.161129D+00 MO Center= -6.0D-01, 2.2D-01, -2.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.867156 5 C s 196 8.875411 8 C py 169 8.106708 7 C s 310 6.962763 12 N s 99 -5.783047 4 C py 127 5.650458 5 C px 426 -4.993982 16 N s 129 4.367470 5 C pz 281 -4.302150 11 C s 43 3.969844 2 N s Vector 319 Occ=0.000000D+00 E= 2.179945D+00 MO Center= 6.0D-01, 2.7D-01, 3.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.371550 11 C s 254 5.795363 10 C py 310 4.218072 12 N s 97 -4.074786 4 C s 223 -3.307149 9 C s 295 3.283902 11 C dxx 128 -3.259470 5 C py 283 2.833673 11 C py 99 -2.585405 4 C py 297 2.497715 11 C dxz Vector 320 Occ=0.000000D+00 E= 2.219936D+00 MO Center= -2.0D-01, -1.5D+00, -9.0D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.007021 5 C s 223 4.388230 9 C s 281 -3.569838 11 C s 426 -3.244779 16 N s 194 -3.217823 8 C s 195 -3.085799 8 C px 112 -2.885557 4 C dxy 196 2.812602 8 C py 430 2.691874 16 N s 296 -2.609043 11 C dxy Vector 321 Occ=0.000000D+00 E= 2.245333D+00 MO Center= 5.7D-01, 4.6D-01, 4.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.951573 11 C s 254 5.352857 10 C py 97 -5.270522 4 C s 252 -5.155387 10 C s 283 4.284584 11 C py 223 -3.938517 9 C s 98 -3.753679 4 C px 99 -3.384901 4 C py 126 1.916484 5 C s 39 -1.901985 2 N s Vector 322 Occ=0.000000D+00 E= 2.260951D+00 MO Center= 1.8D-01, -5.7D-01, 1.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.257519 11 C s 97 -4.908278 4 C s 252 -4.396855 10 C s 253 4.099745 10 C px 310 -3.735176 12 N s 426 -3.720544 16 N s 296 3.223455 11 C dxy 98 -2.864693 4 C px 223 2.785024 9 C s 535 2.742825 22 H s Vector 323 Occ=0.000000D+00 E= 2.303563D+00 MO Center= 1.2D-01, 7.8D-01, 2.7D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 14.930054 16 N s 196 -6.269838 8 C py 223 -5.998648 9 C s 126 -5.460155 5 C s 225 4.596964 9 C py 401 -4.280504 15 O s 296 4.235111 11 C dxy 535 4.197825 22 H s 546 3.301554 23 H s 422 -3.281667 16 N s Vector 324 Occ=0.000000D+00 E= 2.334600D+00 MO Center= 1.5D-01, 3.2D-01, 2.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.789089 2 N s 238 -3.539582 9 C dxy 281 -3.069602 11 C s 314 2.847714 12 N s 126 -2.789068 5 C s 99 2.603850 4 C py 223 2.588741 9 C s 252 2.457548 10 C s 209 -2.329693 8 C dxy 266 2.181049 10 C dxx Vector 325 Occ=0.000000D+00 E= 2.358324D+00 MO Center= 3.4D-01, 3.3D-01, 3.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.918970 12 N s 426 5.827187 16 N s 225 3.748069 9 C py 43 -3.471319 2 N s 39 -3.313500 2 N s 196 -3.192566 8 C py 401 -3.188769 15 O s 535 -3.064517 22 H s 72 2.512770 3 O s 253 -2.482671 10 C px Vector 326 Occ=0.000000D+00 E= 2.365191D+00 MO Center= -3.1D-01, -9.9D-02, 4.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.066069 12 N s 281 2.452766 11 C s 252 -2.405627 10 C s 97 -2.252341 4 C s 169 -2.177523 7 C s 324 -1.863817 12 N dxx 329 -1.822539 12 N dzz 306 -1.567208 12 N s 430 -1.442571 16 N s 39 -1.322324 2 N s Vector 327 Occ=0.000000D+00 E= 2.388304D+00 MO Center= 8.0D-01, -8.5D-01, 3.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 4.528199 12 N s 310 4.339974 12 N s 535 4.089984 22 H s 281 3.642149 11 C s 257 -3.524851 10 C px 298 -3.279116 11 C dyy 426 3.243321 16 N s 372 -3.188710 14 O s 324 -3.108367 12 N dxx 296 3.073506 11 C dxy Vector 328 Occ=0.000000D+00 E= 2.411601D+00 MO Center= -1.8D-01, 2.6D-02, 5.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.829717 2 N s 223 4.952659 9 C s 99 3.077461 4 C py 535 2.896187 22 H s 254 -2.876774 10 C py 298 -2.831227 11 C dyy 266 2.673183 10 C dxx 253 2.635789 10 C px 238 -2.607972 9 C dxy 252 -2.579100 10 C s Vector 329 Occ=0.000000D+00 E= 2.425275D+00 MO Center= 8.9D-01, 5.1D-01, 5.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.135565 16 N s 39 3.748872 2 N s 281 3.568711 11 C s 252 -2.889553 10 C s 196 -2.875153 8 C py 267 -2.875158 10 C dxy 254 2.641753 10 C py 440 -2.575297 16 N dxx 223 2.393189 9 C s 422 -2.033781 16 N s Vector 330 Occ=0.000000D+00 E= 2.440537D+00 MO Center= 1.0D+00, -4.1D-02, 4.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 4.432411 12 N s 252 3.701422 10 C s 257 -3.296127 10 C px 281 -3.215048 11 C s 225 2.340958 9 C py 43 -2.122472 2 N s 310 1.946359 12 N s 343 -1.916587 13 O s 397 -1.826612 15 O s 126 -1.700922 5 C s Vector 331 Occ=0.000000D+00 E= 2.481138D+00 MO Center= -2.6D-02, 8.7D-01, 3.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.038039 12 N s 225 3.935930 9 C py 455 -3.902824 17 O s 397 -3.765526 15 O s 238 3.495363 9 C dxy 223 -3.223728 9 C s 252 3.138556 10 C s 126 -3.102519 5 C s 399 3.007898 15 O py 314 -2.852054 12 N s Vector 332 Occ=0.000000D+00 E= 2.525789D+00 MO Center= 9.1D-01, 1.7D+00, 7.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 15.001084 15 O s 426 -6.243111 16 N s 225 -5.819993 9 C py 398 -5.566739 15 O px 252 -5.255149 10 C s 545 -5.080870 23 H s 196 4.485126 8 C py 240 -4.057836 9 C dyy 430 3.931202 16 N s 310 -3.283507 12 N s Vector 333 Occ=0.000000D+00 E= 2.581172D+00 MO Center= -3.8D-01, 7.8D-01, 7.4D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.769671 5 C s 296 5.177688 11 C dxy 430 -4.610849 16 N s 39 -4.540960 2 N s 194 -4.368055 8 C s 112 4.039023 4 C dxy 281 3.994419 11 C s 99 -3.908681 4 C py 455 -3.898812 17 O s 535 3.432742 22 H s Vector 334 Occ=0.000000D+00 E= 2.605696D+00 MO Center= 1.5D+00, 7.7D-01, 9.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.779955 10 C s 314 -6.351833 12 N s 194 5.317410 8 C s 223 -4.978444 9 C s 397 -4.964713 15 O s 455 4.947259 17 O s 368 -4.748443 14 O s 225 4.243907 9 C py 310 3.978582 12 N s 339 -3.777342 13 O s Vector 335 Occ=0.000000D+00 E= 2.626351D+00 MO Center= 6.8D-01, 7.6D-01, 5.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 5.478690 15 O s 225 -4.656344 9 C py 39 3.629120 2 N s 401 3.630572 15 O s 368 -3.316330 14 O s 455 2.956870 17 O s 257 2.889354 10 C px 224 -2.776261 9 C px 399 -2.746212 15 O py 253 2.721964 10 C px Vector 336 Occ=0.000000D+00 E= 2.635119D+00 MO Center= -2.0D-01, 1.0D+00, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.143456 16 N s 455 5.996128 17 O s 169 5.406740 7 C s 39 -5.362088 2 N s 428 -4.706213 16 N py 195 3.928603 8 C px 339 3.911592 13 O s 223 -3.834735 9 C s 68 3.680168 3 O s 126 -2.925991 5 C s Vector 337 Occ=0.000000D+00 E= 2.648299D+00 MO Center= -8.7D-01, -1.6D+00, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.587355 2 N s 68 6.031668 3 O s 39 -5.983002 2 N s 10 5.631693 1 O s 126 -4.613176 5 C s 455 -4.235237 17 O s 195 -3.407494 8 C px 314 -3.316181 12 N s 169 3.248655 7 C s 69 2.972506 3 O px Vector 338 Occ=0.000000D+00 E= 2.667362D+00 MO Center= 1.4D+00, -5.9D-01, 5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.212554 13 O s 10 -5.331516 1 O s 126 -4.965355 5 C s 368 -4.886482 14 O s 40 4.008260 2 N px 68 3.871566 3 O s 313 3.656710 12 N pz 312 -3.530360 12 N py 98 -3.191532 4 C px 372 -2.899408 14 O s Vector 339 Occ=0.000000D+00 E= 2.679865D+00 MO Center= -1.9D+00, 1.3D+00, -3.0D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 9.238302 18 O s 223 6.225417 9 C s 426 -6.174185 16 N s 427 6.185717 16 N px 195 -5.739731 8 C px 485 4.850882 18 O px 169 4.301883 7 C s 430 3.919779 16 N s 126 -3.840089 5 C s 39 3.744308 2 N s Vector 340 Occ=0.000000D+00 E= 2.695699D+00 MO Center= -2.8D-01, -1.8D+00, -1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -6.926399 11 C s 10 6.868518 1 O s 68 -6.876879 3 O s 40 -6.569462 2 N px 98 5.932363 4 C px 339 4.798192 13 O s 41 3.734172 2 N py 69 -3.396291 3 O px 12 3.228077 1 O py 97 3.141852 4 C s Vector 341 Occ=0.000000D+00 E= 2.726272D+00 MO Center= 2.9D-01, 7.4D-01, 3.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 545 -3.229491 23 H s 112 2.941720 4 C dxy 267 2.888683 10 C dxy 546 2.849417 23 H s 240 2.722388 9 C dyy 229 2.688979 9 C py 399 2.645367 15 O py 238 2.629427 9 C dxy 126 2.551259 5 C s 43 2.454814 2 N s Vector 342 Occ=0.000000D+00 E= 2.739434D+00 MO Center= -1.0D-01, 5.1D-01, 1.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.517774 8 C s 430 -6.982209 16 N s 296 4.714011 11 C dxy 314 4.728959 12 N s 112 3.732295 4 C dxy 535 3.668407 22 H s 368 3.588562 14 O s 253 -3.409429 10 C px 43 3.351012 2 N s 459 3.313700 17 O s Vector 343 Occ=0.000000D+00 E= 2.751589D+00 MO Center= 2.3D+00, 2.1D-01, 9.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.309645 12 N s 223 -6.028008 9 C s 368 4.205074 14 O s 252 4.140527 10 C s 257 -4.108484 10 C px 343 -3.558332 13 O s 195 3.061614 8 C px 397 -3.043374 15 O s 224 3.011956 9 C px 253 -2.775906 10 C px Vector 344 Occ=0.000000D+00 E= 2.800234D+00 MO Center= 5.6D-02, 2.3D-01, 8.9D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.754773 16 N s 252 3.704126 10 C s 281 -3.530968 11 C s 126 -3.412171 5 C s 238 -3.303751 9 C dxy 430 3.105462 16 N s 459 -2.833438 17 O s 112 2.760046 4 C dxy 122 2.724117 5 C s 196 -2.731713 8 C py Vector 345 Occ=0.000000D+00 E= 2.819253D+00 MO Center= -9.4D-01, -1.9D+00, -4.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.465602 2 N s 39 5.675141 2 N s 430 -4.901717 16 N s 223 4.176797 9 C s 281 -3.691751 11 C s 72 -3.638680 3 O s 97 -3.234941 4 C s 41 2.943527 2 N py 103 2.951566 4 C py 128 -2.862990 5 C py Vector 346 Occ=0.000000D+00 E= 2.886423D+00 MO Center= -5.0D-01, -3.0D-01, -4.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.718555 7 C s 43 5.685609 2 N s 130 -5.103532 5 C s 133 4.370826 5 C pz 397 3.765465 15 O s 102 3.376012 4 C px 72 -3.129570 3 O s 426 -2.764101 16 N s 430 2.729147 16 N s 281 -2.688498 11 C s Vector 347 Occ=0.000000D+00 E= 2.914348D+00 MO Center= -9.9D-01, 1.6D+00, -2.5D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 6.388993 7 C s 397 -6.247233 15 O s 426 5.846953 16 N s 430 5.287557 16 N s 133 4.103973 5 C pz 130 -3.834904 5 C s 43 3.814712 2 N s 225 3.290729 9 C py 126 3.102730 5 C s 545 3.110678 23 H s Vector 348 Occ=0.000000D+00 E= 2.974296D+00 MO Center= -1.2D-01, -4.9D-02, -3.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.466615 5 C s 281 -6.271052 11 C s 98 4.055010 4 C px 224 3.756608 9 C px 257 -3.399754 10 C px 195 3.129499 8 C px 39 2.788828 2 N s 397 2.779566 15 O s 223 -2.613979 9 C s 314 2.455708 12 N s Vector 349 Occ=0.000000D+00 E= 2.994034D+00 MO Center= -6.5D-01, -6.4D-02, -1.0D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.226339 5 C s 281 -7.600769 11 C s 98 5.985300 4 C px 195 5.556039 8 C px 194 -4.609301 8 C s 223 -4.516158 9 C s 196 4.449514 8 C py 282 4.072677 11 C px 169 -4.028069 7 C s 43 -3.935856 2 N s Vector 350 Occ=0.000000D+00 E= 3.033358D+00 MO Center= -5.5D-01, 5.9D-01, -7.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.852535 5 C s 97 -5.096650 4 C s 430 -4.777410 16 N s 99 -4.009196 4 C py 128 -3.535097 5 C py 223 -3.518318 9 C s 132 3.244111 5 C py 546 3.070440 23 H s 525 2.998616 21 H s 488 2.888532 18 O s Vector 351 Occ=0.000000D+00 E= 3.036503D+00 MO Center= -2.3D-02, 4.7D-01, -3.7D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.728624 7 C s 546 3.445924 23 H s 126 -2.970813 5 C s 97 2.868295 4 C s 223 -2.676260 9 C s 39 -2.529772 2 N s 200 2.524158 8 C py 132 -2.508313 5 C py 397 -2.454021 15 O s 130 -2.277406 5 C s Vector 352 Occ=0.000000D+00 E= 3.060602D+00 MO Center= -4.4D-01, 5.9D-01, -7.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.383160 7 C s 194 5.279411 8 C s 126 -4.807462 5 C s 43 3.615365 2 N s 546 -3.620325 23 H s 130 -3.370151 5 C s 102 3.232766 4 C px 72 -3.187227 3 O s 133 3.011106 5 C pz 44 -2.828400 2 N px Vector 353 Occ=0.000000D+00 E= 3.064425D+00 MO Center= -3.3D-02, 3.5D-01, -3.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.965510 5 C s 281 3.863676 11 C s 314 -2.898608 12 N s 252 -2.573174 10 C s 97 -2.315900 4 C s 372 2.312207 14 O s 99 -2.086504 4 C py 283 2.009195 11 C py 430 1.912656 16 N s 169 1.793369 7 C s Vector 354 Occ=0.000000D+00 E= 3.095745D+00 MO Center= 3.9D-01, -2.2D-01, 3.1D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.091611 5 C s 223 3.895046 9 C s 194 -3.279661 8 C s 252 -2.926405 10 C s 314 2.558646 12 N s 225 -2.452800 9 C py 165 -2.412043 7 C s 426 -2.411690 16 N s 401 2.248747 15 O s 254 -2.126946 10 C py Vector 355 Occ=0.000000D+00 E= 3.167100D+00 MO Center= 3.1D-01, -3.3D-01, -1.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -6.533964 9 C s 281 -6.499898 11 C s 97 6.093240 4 C s 252 5.665388 10 C s 253 -3.836887 10 C px 14 3.705938 1 O s 126 -3.693882 5 C s 282 3.416480 11 C px 277 2.927604 11 C s 535 -2.674276 22 H s Vector 356 Occ=0.000000D+00 E= 3.178514D+00 MO Center= -2.6D-01, -3.5D-01, -4.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.316068 4 C s 194 3.386890 8 C s 281 -3.358921 11 C s 147 -2.610542 6 H s 126 -2.236235 5 C s 127 -2.127685 5 C px 277 2.099423 11 C s 535 -2.084964 22 H s 165 -2.031979 7 C s 197 -1.825645 8 C pz Vector 357 Occ=0.000000D+00 E= 3.203756D+00 MO Center= 1.7D-01, 7.4D-02, -1.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.854856 9 C s 254 -3.202487 10 C py 43 2.633896 2 N s 281 -2.237863 11 C s 14 -1.864703 1 O s 343 1.856918 13 O s 515 1.687757 20 H s 313 1.652220 12 N pz 368 -1.530827 14 O s 283 -1.522673 11 C py Vector 358 Occ=0.000000D+00 E= 3.227969D+00 MO Center= -8.0D-01, -1.8D-01, -5.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.662733 11 C s 97 -7.756709 4 C s 194 -6.711174 8 C s 126 6.331916 5 C s 252 -5.478728 10 C s 165 4.101988 7 C s 283 3.847537 11 C py 253 3.691908 10 C px 223 3.645820 9 C s 72 3.263831 3 O s Vector 359 Occ=0.000000D+00 E= 3.290631D+00 MO Center= 1.6D+00, -1.0D-01, 3.2D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.916260 12 N s 372 -5.758491 14 O s 368 5.160657 14 O s 339 5.131524 13 O s 343 -4.370594 13 O s 43 -2.971968 2 N s 126 2.737227 5 C s 194 2.173582 8 C s 426 -2.022284 16 N s 430 1.947672 16 N s Vector 360 Occ=0.000000D+00 E= 3.293917D+00 MO Center= -7.9D-01, -3.9D-01, -7.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.499348 11 C s 165 -4.100052 7 C s 147 -3.985491 6 H s 252 -3.946888 10 C s 127 -3.305225 5 C px 223 3.314820 9 C s 253 2.210736 10 C px 14 -2.147120 1 O s 43 2.142602 2 N s 283 2.108332 11 C py Vector 361 Occ=0.000000D+00 E= 3.306525D+00 MO Center= -4.8D-01, 5.0D-01, -4.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.334572 16 N s 459 -5.127781 17 O s 455 3.973150 17 O s 72 3.661788 3 O s 43 -3.379365 2 N s 314 -3.389770 12 N s 97 -3.290939 4 C s 200 -3.234841 8 C py 343 3.246170 13 O s 488 -3.036409 18 O s Vector 362 Occ=0.000000D+00 E= 3.317340D+00 MO Center= -9.2D-02, -4.1D-01, -6.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.050762 2 N s 314 -6.524479 12 N s 430 5.588495 16 N s 126 5.372795 5 C s 257 4.271031 10 C px 372 4.168440 14 O s 199 3.729017 8 C px 488 -3.694160 18 O s 10 3.503335 1 O s 368 -3.438947 14 O s Vector 363 Occ=0.000000D+00 E= 3.345284D+00 MO Center= -5.1D-01, 6.2D-01, -8.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.942529 16 N s 455 5.420644 17 O s 459 -5.353051 17 O s 339 3.643827 13 O s 343 -3.586810 13 O s 126 3.392217 5 C s 488 -1.952581 18 O s 43 -1.850385 2 N s 505 1.616806 19 H s 432 1.559487 16 N py Vector 364 Occ=0.000000D+00 E= 3.353378D+00 MO Center= 2.8D+00, -1.7D-01, 1.1D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 12.041080 13 O s 372 -12.040509 14 O s 368 10.444072 14 O s 339 -9.626680 13 O s 317 6.204128 12 N pz 316 -6.003467 12 N py 223 -4.658680 9 C s 397 -3.601491 15 O s 252 3.179097 10 C s 225 2.935367 9 C py Vector 365 Occ=0.000000D+00 E= 3.372989D+00 MO Center= -8.5D-01, 3.5D-02, -4.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.563624 2 N s 459 -9.578993 17 O s 455 8.053797 17 O s 430 6.986286 16 N s 14 -5.697548 1 O s 10 5.166327 1 O s 72 -4.627413 3 O s 223 -4.564378 9 C s 68 4.166069 3 O s 281 -3.832036 11 C s Vector 366 Occ=0.000000D+00 E= 3.389975D+00 MO Center= -1.3D+00, -1.9D+00, -5.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 13.398204 3 O s 14 -11.075153 1 O s 68 -9.957162 3 O s 44 8.468872 2 N px 10 7.709833 1 O s 484 4.764609 18 O s 488 -4.647618 18 O s 45 -4.108677 2 N py 46 3.733047 2 N pz 286 3.095425 11 C px Vector 367 Occ=0.000000D+00 E= 3.396439D+00 MO Center= -1.0D+00, 1.0D+00, -1.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 12.831775 18 O s 484 -9.622296 18 O s 430 -7.224224 16 N s 431 6.225855 16 N px 459 -5.163207 17 O s 397 -3.907884 15 O s 14 -3.495788 1 O s 432 2.921306 16 N py 455 2.891564 17 O s 433 2.696950 16 N pz Vector 368 Occ=0.000000D+00 E= 3.407754D+00 MO Center= 6.1D-01, -3.6D-01, 6.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.385329 11 C s 223 4.717873 9 C s 72 4.567144 3 O s 43 -4.057302 2 N s 314 -3.711209 12 N s 68 -3.242938 3 O s 339 -3.025357 13 O s 253 2.918028 10 C px 310 -2.606027 12 N s 430 -2.416764 16 N s Vector 369 Occ=0.000000D+00 E= 3.416081D+00 MO Center= -5.1D-01, 5.7D-02, -2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.912684 17 O s 488 -6.891767 18 O s 455 -6.646967 17 O s 72 -5.766337 3 O s 43 5.152262 2 N s 431 -4.857947 16 N px 68 4.772969 3 O s 432 -4.668622 16 N py 484 4.065056 18 O s 430 -3.791553 16 N s Vector 370 Occ=0.000000D+00 E= 3.437087D+00 MO Center= 6.2D-02, -1.1D+00, -3.4D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.974931 1 O s 10 -6.935004 1 O s 43 -5.367364 2 N s 44 -4.083448 2 N px 45 3.888236 2 N py 72 -3.770040 3 O s 132 3.582126 5 C py 103 -3.537146 4 C py 281 3.531412 11 C s 314 -2.551302 12 N s Vector 371 Occ=0.000000D+00 E= 3.439224D+00 MO Center= 1.4D-01, 5.0D-01, 3.0D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.996907 5 C s 194 -7.075613 8 C s 43 -6.289402 2 N s 281 6.219672 11 C s 397 5.685885 15 O s 459 -5.318852 17 O s 455 3.944318 17 O s 252 -3.904506 10 C s 14 3.123937 1 O s 99 -3.063680 4 C py Vector 372 Occ=0.000000D+00 E= 3.460179D+00 MO Center= 9.9D-02, -6.7D-02, 8.9D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.821967 5 C s 252 -8.471378 10 C s 196 6.533350 8 C py 97 -5.740914 4 C s 484 -5.526540 18 O s 397 5.359406 15 O s 225 -5.166396 9 C py 488 4.638912 18 O s 194 -4.578544 8 C s 223 3.882393 9 C s Vector 373 Occ=0.000000D+00 E= 3.479244D+00 MO Center= 3.7D-01, 3.3D-01, 6.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 10.247619 15 O s 194 -7.429293 8 C s 281 7.424190 11 C s 223 6.845684 9 C s 252 -6.841111 10 C s 225 -5.927941 9 C py 224 -5.033730 9 C px 165 4.616087 7 C s 253 4.187886 10 C px 195 -4.124634 8 C px Vector 374 Occ=0.000000D+00 E= 3.491829D+00 MO Center= -1.4D-01, 1.0D-01, -3.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.110086 5 C s 430 -4.530477 16 N s 97 -4.022794 4 C s 10 3.119818 1 O s 99 -3.044192 4 C py 14 -2.901508 1 O s 43 2.676358 2 N s 343 2.558836 13 O s 223 2.518190 9 C s 39 -2.310337 2 N s Vector 375 Occ=0.000000D+00 E= 3.509441D+00 MO Center= -4.2D-01, -4.3D-01, -4.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.345582 16 N s 281 5.644873 11 C s 97 -4.908146 4 C s 426 3.788900 16 N s 488 -3.653693 18 O s 196 -3.389038 8 C py 484 3.150650 18 O s 283 2.966585 11 C py 199 2.735747 8 C px 314 -2.694627 12 N s Vector 376 Occ=0.000000D+00 E= 3.542163D+00 MO Center= -4.1D-02, 2.2D-01, 4.5D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.006282 5 C s 281 -4.321773 11 C s 314 3.863268 12 N s 43 3.817872 2 N s 195 2.673185 8 C px 252 -2.551571 10 C s 224 2.292897 9 C px 132 1.758443 5 C py 426 1.763025 16 N s 397 1.723306 15 O s Vector 377 Occ=0.000000D+00 E= 3.548338D+00 MO Center= 6.1D-02, -1.3D-01, -2.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.694792 9 C s 169 7.243335 7 C s 165 6.826068 7 C s 126 -5.251710 5 C s 281 5.202602 11 C s 43 5.146649 2 N s 97 -4.901318 4 C s 252 -4.341940 10 C s 130 -3.886639 5 C s 397 3.603939 15 O s Vector 378 Occ=0.000000D+00 E= 3.579375D+00 MO Center= -6.4D-01, -1.5D-01, -1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.017830 5 C s 169 -12.137984 7 C s 165 -9.204336 7 C s 97 -7.082828 4 C s 252 -6.006591 10 C s 130 5.276420 5 C s 168 -4.229765 7 C pz 283 4.222474 11 C py 253 4.170008 10 C px 281 4.182431 11 C s Vector 379 Occ=0.000000D+00 E= 3.592091D+00 MO Center= 3.8D-01, -2.8D-01, 7.1D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 11.015615 10 C s 126 -8.494401 5 C s 281 -6.083467 11 C s 283 -5.344350 11 C py 99 4.851648 4 C py 43 4.185393 2 N s 39 3.175757 2 N s 97 2.823457 4 C s 248 -2.752894 10 C s 296 2.697726 11 C dxy Vector 380 Occ=0.000000D+00 E= 3.616967D+00 MO Center= -2.9D-02, -1.7D-01, -3.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.858649 5 C s 430 -3.877957 16 N s 169 -3.398307 7 C s 127 2.869329 5 C px 43 -2.646684 2 N s 196 2.358791 8 C py 459 2.312553 17 O s 133 -2.099207 5 C pz 269 -2.040755 10 C dyy 515 -2.024711 20 H s Vector 381 Occ=0.000000D+00 E= 3.640721D+00 MO Center= 5.6D-01, -1.4D-01, 1.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 9.556592 10 C s 126 -8.449523 5 C s 225 4.129942 9 C py 169 3.494543 7 C s 196 -3.365044 8 C py 253 -2.917380 10 C px 281 -2.895350 11 C s 43 2.614301 2 N s 98 -2.307493 4 C px 14 -2.285063 1 O s Vector 382 Occ=0.000000D+00 E= 3.646542D+00 MO Center= 1.1D-01, 3.0D-01, -1.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.690395 4 C s 194 -4.330362 8 C s 165 -3.645175 7 C s 128 3.282503 5 C py 430 3.213501 16 N s 99 2.676899 4 C py 200 -2.671786 8 C py 169 -2.346105 7 C s 223 -2.050434 9 C s 43 -1.872154 2 N s Vector 383 Occ=0.000000D+00 E= 3.662691D+00 MO Center= -3.6D-02, 2.9D-01, -1.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 4.221162 16 N s 223 -3.522899 9 C s 194 -3.229623 8 C s 195 2.494000 8 C px 98 2.370937 4 C px 455 2.138705 17 O s 126 2.079794 5 C s 10 1.931376 1 O s 165 1.914561 7 C s 169 1.877326 7 C s Vector 384 Occ=0.000000D+00 E= 3.679269D+00 MO Center= -3.4D-01, 9.7D-02, -7.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 3.885323 5 C px 223 3.689260 9 C s 194 -3.360450 8 C s 314 -3.310221 12 N s 39 -3.144357 2 N s 169 2.953307 7 C s 147 2.766816 6 H s 97 -2.621657 4 C s 99 -2.456640 4 C py 165 2.449680 7 C s Vector 385 Occ=0.000000D+00 E= 3.690905D+00 MO Center= -3.4D-01, 7.9D-02, -2.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 3.551417 15 O s 314 -2.724360 12 N s 225 -2.598431 9 C py 253 2.368206 10 C px 165 2.308937 7 C s 126 2.097185 5 C s 129 2.043557 5 C pz 223 1.895737 9 C s 194 -1.788844 8 C s 97 -1.651213 4 C s Vector 386 Occ=0.000000D+00 E= 3.711554D+00 MO Center= -5.5D-01, -1.3D-01, -8.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.164506 7 C s 169 5.065381 7 C s 97 -4.361015 4 C s 196 3.723892 8 C py 147 2.925342 6 H s 43 2.909603 2 N s 127 2.846978 5 C px 129 2.674853 5 C pz 281 2.585237 11 C s 130 -2.406937 5 C s Vector 387 Occ=0.000000D+00 E= 3.715726D+00 MO Center= -7.1D-01, -3.1D-01, -7.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.369578 7 C s 97 -3.741805 4 C s 426 3.752301 16 N s 169 3.537795 7 C s 129 3.418626 5 C pz 126 3.251789 5 C s 99 -3.030168 4 C py 195 2.976058 8 C px 252 -2.557940 10 C s 283 2.469015 11 C py Vector 388 Occ=0.000000D+00 E= 3.733443D+00 MO Center= 7.8D-02, -1.9D-02, -1.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 3.518398 16 N s 194 -3.263608 8 C s 127 3.225933 5 C px 169 3.182254 7 C s 282 2.577741 11 C px 147 2.554463 6 H s 225 2.426371 9 C py 254 2.421493 10 C py 126 2.254753 5 C s 165 2.170404 7 C s Vector 389 Occ=0.000000D+00 E= 3.745970D+00 MO Center= 7.7D-05, -5.8D-02, -6.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 5.727032 8 C s 126 -4.922930 5 C s 252 4.756039 10 C s 97 3.842579 4 C s 223 -3.821080 9 C s 253 -3.073266 10 C px 515 -2.775714 20 H s 225 2.332625 9 C py 162 2.170233 7 C px 283 -2.126187 11 C py Vector 390 Occ=0.000000D+00 E= 3.781349D+00 MO Center= 9.4D-02, -5.4D-01, -1.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 3.907148 4 C px 283 3.187320 11 C py 223 3.105190 9 C s 128 -3.048127 5 C py 282 3.019466 11 C px 252 -2.914804 10 C s 195 -2.599044 8 C px 14 2.557345 1 O s 254 2.567657 10 C py 224 -2.137918 9 C px Vector 391 Occ=0.000000D+00 E= 3.787739D+00 MO Center= -6.1D-01, -5.9D-02, -1.0D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.765045 9 C s 128 -3.130239 5 C py 195 -2.768215 8 C px 166 2.094420 7 C px 127 -2.065786 5 C px 197 -1.795404 8 C pz 196 -1.537053 8 C py 182 -1.481275 7 C dyy 39 1.464468 2 N s 488 1.451405 18 O s Vector 392 Occ=0.000000D+00 E= 3.800178D+00 MO Center= -7.1D-01, -8.8D-02, -1.2D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 4.065738 5 C py 281 3.938646 11 C s 223 -3.625864 9 C s 484 -2.894714 18 O s 195 2.729786 8 C px 98 -2.467878 4 C px 180 2.302339 7 C dxy 43 -2.212829 2 N s 167 -2.166839 7 C py 72 1.905137 3 O s Vector 393 Occ=0.000000D+00 E= 3.805960D+00 MO Center= -5.2D-01, -1.8D-01, -5.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -4.796772 10 C s 126 4.582586 5 C s 223 3.992072 9 C s 225 -3.629423 9 C py 194 -3.353400 8 C s 397 3.283857 15 O s 253 3.109844 10 C px 196 2.931276 8 C py 43 -2.774860 2 N s 68 -2.440951 3 O s Vector 394 Occ=0.000000D+00 E= 3.818471D+00 MO Center= -5.8D-01, 1.3D-02, -4.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.619404 9 C s 195 -3.674841 8 C px 98 3.439136 4 C px 128 -3.166723 5 C py 281 -2.488466 11 C s 127 2.264247 5 C px 224 -2.261738 9 C px 197 -2.178260 8 C pz 147 1.982014 6 H s 314 -1.811452 12 N s Vector 395 Occ=0.000000D+00 E= 3.834486D+00 MO Center= -4.3D-01, 1.9D-01, -5.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.343490 4 C s 223 5.524254 9 C s 194 -5.262411 8 C s 128 4.092570 5 C py 195 -3.489338 8 C px 281 -2.859920 11 C s 99 2.643901 4 C py 430 2.528518 16 N s 196 2.412400 8 C py 224 -2.382997 9 C px Vector 396 Occ=0.000000D+00 E= 3.853015D+00 MO Center= -4.8D-01, -4.1D-01, -4.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.841874 4 C s 126 -3.745416 5 C s 535 -3.304147 22 H s 128 2.937969 5 C py 99 2.634935 4 C py 525 2.240512 21 H s 277 2.078464 11 C s 98 -1.963677 4 C px 298 1.951856 11 C dyy 283 -1.555404 11 C py Vector 397 Occ=0.000000D+00 E= 3.871498D+00 MO Center= -2.6D-01, 3.8D-02, -4.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.825479 11 C s 194 2.927387 8 C s 252 -2.841122 10 C s 459 2.715007 17 O s 430 -2.571027 16 N s 397 2.499164 15 O s 254 2.249064 10 C py 505 2.144878 19 H s 97 -2.032272 4 C s 141 2.001794 5 C dxy Vector 398 Occ=0.000000D+00 E= 3.898767D+00 MO Center= -2.8D-01, 5.8D-01, -2.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.525200 9 C s 252 -7.447188 10 C s 225 -5.548763 9 C py 397 4.438645 15 O s 169 4.082896 7 C s 194 -3.705339 8 C s 126 3.585935 5 C s 196 2.900478 8 C py 253 2.763293 10 C px 430 -2.640866 16 N s Vector 399 Occ=0.000000D+00 E= 3.915134D+00 MO Center= -2.2D-01, -2.6D-01, -2.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.499846 5 C s 97 -5.666048 4 C s 281 3.802243 11 C s 397 -3.046503 15 O s 223 -3.004799 9 C s 238 2.483378 9 C dxy 225 2.391012 9 C py 314 2.208533 12 N s 127 2.169662 5 C px 252 -2.024847 10 C s Vector 400 Occ=0.000000D+00 E= 3.928242D+00 MO Center= -9.8D-01, -3.3D-01, -4.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.436512 5 C s 194 -10.339654 8 C s 169 -8.115297 7 C s 97 -7.860361 4 C s 223 6.703011 9 C s 133 -4.385004 5 C pz 252 -4.179478 10 C s 130 3.688303 5 C s 129 3.396132 5 C pz 225 -2.905815 9 C py Vector 401 Occ=0.000000D+00 E= 3.949754D+00 MO Center= -6.2D-01, 5.3D-01, -1.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.331563 9 C s 169 2.772027 7 C s 426 -2.651178 16 N s 195 -2.465895 8 C px 314 -2.307531 12 N s 97 2.215414 4 C s 225 -2.186287 9 C py 201 2.082147 8 C pz 430 1.987511 16 N s 488 -1.879443 18 O s Vector 402 Occ=0.000000D+00 E= 3.974439D+00 MO Center= -1.7D-01, 1.4D+00, 1.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.820450 4 C s 223 -1.452895 9 C s 430 1.369749 16 N s 131 -1.307231 5 C px 128 1.249112 5 C py 142 -1.237563 5 C dxz 122 -1.201055 5 C s 126 -1.157666 5 C s 140 -1.156518 5 C dxx 208 -1.137823 8 C dxx Vector 403 Occ=0.000000D+00 E= 3.987873D+00 MO Center= -3.5D-01, 5.0D-01, -1.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.058640 8 C s 223 -8.864160 9 C s 126 -7.866455 5 C s 252 7.363720 10 C s 97 6.890096 4 C s 281 -5.452659 11 C s 169 4.544128 7 C s 225 3.823608 9 C py 253 -3.213805 10 C px 133 3.194694 5 C pz Vector 404 Occ=0.000000D+00 E= 3.998357D+00 MO Center= -7.2D-01, -2.7D-01, -6.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.901525 4 C s 126 -7.341067 5 C s 252 5.390945 10 C s 194 5.234792 8 C s 223 -5.155064 9 C s 169 4.385400 7 C s 281 -3.400356 11 C s 225 2.644884 9 C py 195 2.610839 8 C px 196 -2.451504 8 C py Vector 405 Occ=0.000000D+00 E= 4.020340D+00 MO Center= -1.2D+00, 4.9D-02, -2.3D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 3.444264 5 C py 281 3.402893 11 C s 195 3.130816 8 C px 128 2.914051 5 C py 98 -2.383651 4 C px 39 -2.228887 2 N s 430 -2.070401 16 N s 126 2.010419 5 C s 426 1.898493 16 N s 252 -1.646038 10 C s Vector 406 Occ=0.000000D+00 E= 4.027287D+00 MO Center= -3.9D-03, 2.5D-01, -1.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.192716 8 C s 223 -7.357246 9 C s 126 -6.225972 5 C s 252 5.368284 10 C s 112 3.436153 4 C dxy 296 3.099983 11 C dxy 269 -2.777824 10 C dyy 97 2.277349 4 C s 254 2.202522 10 C py 122 2.098062 5 C s Vector 407 Occ=0.000000D+00 E= 4.063551D+00 MO Center= -5.6D-01, -1.9D-01, -7.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.896065 8 C s 169 3.293882 7 C s 225 3.206406 9 C py 397 -2.849064 15 O s 165 -2.724224 7 C s 196 -2.669973 8 C py 147 2.494295 6 H s 269 2.426616 10 C dyy 296 -2.376598 11 C dxy 112 -1.980250 4 C dxy Vector 408 Occ=0.000000D+00 E= 4.073285D+00 MO Center= -3.2D-01, -7.2D-02, -4.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.280511 11 C s 238 2.975603 9 C dxy 252 -2.986571 10 C s 225 -2.869840 9 C py 209 2.783832 8 C dxy 112 2.614883 4 C dxy 212 2.466971 8 C dyz 427 -2.069772 16 N px 99 2.033182 4 C py 196 2.008490 8 C py Vector 409 Occ=0.000000D+00 E= 4.085684D+00 MO Center= 1.9D-01, 1.1D-01, -1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.905151 11 C s 254 3.367101 10 C py 238 2.480222 9 C dxy 397 -2.475591 15 O s 194 -2.388394 8 C s 283 2.397774 11 C py 535 1.875850 22 H s 225 1.864666 9 C py 252 -1.763156 10 C s 267 -1.750151 10 C dxy Vector 410 Occ=0.000000D+00 E= 4.113689D+00 MO Center= 1.0D+00, -1.7D+00, 2.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 1.977345 7 C s 126 1.953959 5 C s 97 -1.366762 4 C s 43 1.327759 2 N s 426 -1.176556 16 N s 99 -1.059804 4 C py 267 1.055021 10 C dxy 196 1.045327 8 C py 397 0.965645 15 O s 540 -0.958763 22 H pz Vector 411 Occ=0.000000D+00 E= 4.153403D+00 MO Center= -2.9D-01, 1.8D-02, -4.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.412266 11 C s 223 -3.767299 9 C s 169 -3.592317 7 C s 296 2.734405 11 C dxy 238 -2.633826 9 C dxy 98 -2.547032 4 C px 535 2.464828 22 H s 133 -2.427453 5 C pz 209 -2.354393 8 C dxy 269 -2.128982 10 C dyy Vector 412 Occ=0.000000D+00 E= 4.173382D+00 MO Center= -1.3D+00, -1.3D-01, -1.6D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.194877 4 C s 194 -3.915353 8 C s 281 -3.443049 11 C s 223 2.928416 9 C s 195 -2.825047 8 C px 128 -2.799610 5 C py 224 -2.105768 9 C px 144 -1.823249 5 C dyz 252 1.647820 10 C s 98 1.588309 4 C px Vector 413 Occ=0.000000D+00 E= 4.185062D+00 MO Center= 1.2D+00, -2.8D-02, 4.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 3.571162 10 C dxy 401 2.753057 15 O s 93 -2.694059 4 C s 194 -2.513711 8 C s 546 -2.313031 23 H s 295 2.102622 11 C dxx 111 -2.053781 4 C dxx 281 1.953914 11 C s 297 1.870071 11 C dxz 225 -1.729420 9 C py Vector 414 Occ=0.000000D+00 E= 4.215424D+00 MO Center= -1.7D-01, -2.7D-02, -3.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -7.747410 9 C s 126 7.191917 5 C s 194 5.069347 8 C s 195 5.003798 8 C px 224 4.631082 9 C px 98 3.754488 4 C px 277 -3.517740 11 C s 281 -3.416747 11 C s 269 2.982300 10 C dyy 93 2.860478 4 C s Vector 415 Occ=0.000000D+00 E= 4.242106D+00 MO Center= -6.2D-02, -2.2D-01, -2.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.504957 11 C s 252 -7.905661 10 C s 223 6.443792 9 C s 277 -5.207319 11 C s 298 -3.695795 11 C dyy 97 -3.618527 4 C s 535 3.559677 22 H s 269 3.242745 10 C dyy 219 -3.156708 9 C s 248 3.156709 10 C s Vector 416 Occ=0.000000D+00 E= 4.251206D+00 MO Center= -4.0D-01, 3.4D-02, -1.2D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -4.287597 11 C s 126 4.151216 5 C s 252 4.060818 10 C s 296 3.732862 11 C dxy 223 -3.557122 9 C s 535 2.731417 22 H s 194 -2.548518 8 C s 127 2.434320 5 C px 147 2.025130 6 H s 112 1.893313 4 C dxy Vector 417 Occ=0.000000D+00 E= 4.272622D+00 MO Center= -3.2D-01, -2.0D-01, -1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.876826 11 C s 252 -2.843133 10 C s 426 -2.285090 16 N s 126 2.257661 5 C s 254 2.220870 10 C py 196 1.856285 8 C py 283 1.749767 11 C py 208 -1.684570 8 C dxx 223 -1.540942 9 C s 427 -1.478812 16 N px Vector 418 Occ=0.000000D+00 E= 4.292173D+00 MO Center= -1.3D+00, 2.3D-01, -2.2D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.333945 7 C s 43 2.600602 2 N s 430 2.591503 16 N s 130 -2.228614 5 C s 131 -1.867581 5 C px 252 -1.842179 10 C s 165 1.779338 7 C s 127 -1.734800 5 C px 166 1.597471 7 C px 238 1.600258 9 C dxy Vector 419 Occ=0.000000D+00 E= 4.305846D+00 MO Center= -4.7D-01, -2.2D-01, -9.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 3.735189 22 H s 296 3.591043 11 C dxy 252 3.328481 10 C s 97 3.020744 4 C s 254 2.739870 10 C py 126 -2.690677 5 C s 209 2.635921 8 C dxy 196 -2.477979 8 C py 128 -2.430049 5 C py 298 -2.434076 11 C dyy Vector 420 Occ=0.000000D+00 E= 4.315250D+00 MO Center= -4.1D-01, -1.1D-01, -1.1D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.851223 10 C s 194 -3.151496 8 C s 126 -2.309823 5 C s 169 2.088400 7 C s 535 2.022057 22 H s 127 -1.884313 5 C px 223 1.839983 9 C s 281 -1.777516 11 C s 99 1.748242 4 C py 282 -1.591074 11 C px Vector 421 Occ=0.000000D+00 E= 4.334034D+00 MO Center= -2.6D-01, -2.0D-01, -3.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.333177 4 C s 281 -5.331750 11 C s 282 2.255688 11 C px 209 1.979305 8 C dxy 426 1.773821 16 N s 397 -1.710289 15 O s 401 -1.700856 15 O s 238 1.679727 9 C dxy 39 -1.544329 2 N s 223 1.539420 9 C s Vector 422 Occ=0.000000D+00 E= 4.362790D+00 MO Center= -6.0D-01, -4.0D-01, -4.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 10.430407 10 C s 194 7.526039 8 C s 223 -7.410001 9 C s 281 -7.244262 11 C s 126 -6.420592 5 C s 97 5.161873 4 C s 283 -3.626051 11 C py 99 3.529839 4 C py 225 3.302369 9 C py 196 -3.183645 8 C py Vector 423 Occ=0.000000D+00 E= 4.391887D+00 MO Center= 5.1D-01, 1.5D+00, 3.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.642585 10 C s 546 -4.195913 23 H s 223 -3.367162 9 C s 254 3.293198 10 C py 225 3.238713 9 C py 224 -3.038793 9 C px 401 2.832150 15 O s 282 2.552625 11 C px 253 -2.163598 10 C px 281 -2.000426 11 C s Vector 424 Occ=0.000000D+00 E= 4.404055D+00 MO Center= -2.5D-01, 2.5D-01, -4.0D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.047592 8 C s 128 -2.700883 5 C py 126 -2.305955 5 C s 254 1.709830 10 C py 266 -1.612518 10 C dxx 98 1.603978 4 C px 223 -1.592786 9 C s 169 -1.380764 7 C s 14 1.344529 1 O s 268 -1.283041 10 C dxz Vector 425 Occ=0.000000D+00 E= 4.438999D+00 MO Center= -5.8D-01, 5.0D-01, -8.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.281210 5 C s 97 7.705973 4 C s 281 -5.133165 11 C s 194 4.453687 8 C s 252 4.146503 10 C s 99 3.960944 4 C py 165 -3.846385 7 C s 127 -3.489996 5 C px 223 -3.449282 9 C s 546 3.158631 23 H s Vector 426 Occ=0.000000D+00 E= 4.448461D+00 MO Center= -2.8D-01, 5.6D-01, -5.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.128171 11 C s 223 3.722269 9 C s 194 -3.562261 8 C s 252 -3.325866 10 C s 269 -2.893571 10 C dyy 129 2.723493 5 C pz 296 2.498410 11 C dxy 97 -2.461528 4 C s 237 2.034262 9 C dxx 266 1.523846 10 C dxx Vector 427 Occ=0.000000D+00 E= 4.472829D+00 MO Center= -1.1D+00, 1.5D-01, -4.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.614460 8 C s 128 -6.198562 5 C py 97 -4.695159 4 C s 223 -4.509557 9 C s 196 -3.882195 8 C py 225 2.850255 9 C py 99 -2.500736 4 C py 238 -2.296625 9 C dxy 488 2.217021 18 O s 224 2.167748 9 C px Vector 428 Occ=0.000000D+00 E= 4.514787D+00 MO Center= 2.0D+00, 4.1D-02, 7.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.413266 9 C s 224 -3.048364 9 C px 254 2.968093 10 C py 283 2.940514 11 C py 252 -2.872099 10 C s 194 -2.815110 8 C s 267 -2.723080 10 C dxy 281 1.941701 11 C s 219 -1.633305 9 C s 195 -1.580338 8 C px Vector 429 Occ=0.000000D+00 E= 4.536315D+00 MO Center= -1.4D+00, 4.5D-01, -3.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.839184 5 C s 97 -6.661198 4 C s 196 5.366059 8 C py 252 -5.334572 10 C s 194 -4.808838 8 C s 129 3.936746 5 C pz 127 3.851751 5 C px 224 3.456818 9 C px 122 -3.420145 5 C s 99 -3.325144 4 C py Vector 430 Occ=0.000000D+00 E= 4.582043D+00 MO Center= -5.0D-01, 1.6D-01, -1.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 5.053570 8 C s 223 -4.093944 9 C s 224 4.010079 9 C px 126 -3.780455 5 C s 254 -3.588916 10 C py 238 -3.480916 9 C dxy 98 -3.438722 4 C px 128 3.378887 5 C py 195 2.730169 8 C px 283 -2.694000 11 C py Vector 431 Occ=0.000000D+00 E= 4.613278D+00 MO Center= -1.3D-01, -6.7D-01, -1.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.155885 4 C s 282 3.401638 11 C px 98 3.112795 4 C px 254 2.900017 10 C py 281 -2.893735 11 C s 252 -2.793179 10 C s 238 2.438200 9 C dxy 126 2.238875 5 C s 209 2.159119 8 C dxy 430 -2.112467 16 N s Vector 432 Occ=0.000000D+00 E= 4.645593D+00 MO Center= -2.1D-01, -8.2D-01, -1.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.196228 4 C dxy 282 3.480761 11 C px 194 -3.418969 8 C s 254 3.386519 10 C py 238 -2.985392 9 C dxy 397 2.947372 15 O s 223 -2.918196 9 C s 269 -2.847149 10 C dyy 296 2.785283 11 C dxy 248 -2.352977 10 C s Vector 433 Occ=0.000000D+00 E= 4.714715D+00 MO Center= -2.5D-01, 8.9D-02, -2.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.183626 5 C s 281 6.670099 11 C s 252 -5.523560 10 C s 194 -5.460852 8 C s 296 -4.745867 11 C dxy 209 3.663559 8 C dxy 225 -3.458249 9 C py 97 -3.400844 4 C s 269 3.242640 10 C dyy 397 3.250360 15 O s Vector 434 Occ=0.000000D+00 E= 4.817349D+00 MO Center= -1.0D+00, -3.6D-01, -1.3D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.307869 5 C s 194 -3.398774 8 C s 97 -3.211644 4 C s 296 -3.141170 11 C dxy 281 3.122179 11 C s 223 2.812446 9 C s 238 2.662866 9 C dxy 169 2.634587 7 C s 209 2.543123 8 C dxy 269 2.496946 10 C dyy Vector 435 Occ=0.000000D+00 E= 4.853041D+00 MO Center= 8.6D-01, 4.4D-01, 4.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.600947 5 C s 535 3.594735 22 H s 298 -2.850274 11 C dyy 426 -2.763173 16 N s 266 2.694521 10 C dxx 430 2.426087 16 N s 190 2.214169 8 C s 248 2.220178 10 C s 277 -2.152594 11 C s 122 -2.074166 5 C s Vector 436 Occ=0.000000D+00 E= 4.886390D+00 MO Center= -8.2D-01, -1.5D+00, -4.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.122934 2 N s 535 -2.731158 22 H s 114 -2.579455 4 C dyy 296 -2.313030 11 C dxy 43 -2.127003 2 N s 281 2.017438 11 C s 41 1.938585 2 N py 112 -1.926206 4 C dxy 298 1.930001 11 C dyy 93 -1.702041 4 C s Vector 437 Occ=0.000000D+00 E= 4.900827D+00 MO Center= 7.2D-01, 6.9D-01, 4.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.889528 16 N s 126 -3.357830 5 C s 310 -3.185813 12 N s 196 -2.047040 8 C py 252 1.743675 10 C s 211 -1.619124 8 C dyy 266 1.501017 10 C dxx 190 -1.486993 8 C s 430 -1.415474 16 N s 328 1.357279 12 N dyz Vector 438 Occ=0.000000D+00 E= 5.002582D+00 MO Center= -1.0D+00, -2.2D+00, -4.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.058919 5 C s 194 -1.759657 8 C s 169 -1.464982 7 C s 252 -1.341260 10 C s 49 -1.314304 2 N dxz 55 1.243935 2 N dxz 115 1.027607 4 C dyz 225 -0.874992 9 C py 97 -0.849077 4 C s 196 0.808224 8 C py Vector 439 Occ=0.000000D+00 E= 5.010195D+00 MO Center= 1.6D+00, 1.4D-01, 6.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -4.455686 11 C s 97 4.382524 4 C s 223 -3.773161 9 C s 252 3.740556 10 C s 253 -3.542425 10 C px 310 3.509721 12 N s 282 2.482623 11 C px 126 -2.297729 5 C s 225 2.233850 9 C py 98 1.984761 4 C px Vector 440 Occ=0.000000D+00 E= 5.020653D+00 MO Center= -8.3D-01, 1.1D+00, -1.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.965843 11 C s 126 -1.748878 5 C s 426 1.572723 16 N s 310 -1.545038 12 N s 98 -1.525793 4 C px 196 -1.407972 8 C py 436 1.304719 16 N dxz 442 -1.214667 16 N dxz 39 -1.033964 2 N s 282 -1.007859 11 C px Vector 441 Occ=0.000000D+00 E= 5.024529D+00 MO Center= -8.0D-01, -1.7D+00, -4.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.491809 11 C s 223 1.636161 9 C s 98 -1.599298 4 C px 51 -1.589502 2 N dyz 57 1.456845 2 N dyz 169 -1.156541 7 C s 282 -1.133152 11 C px 100 -1.080097 4 C pz 253 1.049699 10 C px 310 -1.026032 12 N s Vector 442 Occ=0.000000D+00 E= 5.044321D+00 MO Center= -1.2D+00, 1.5D+00, -3.6D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 438 1.485477 16 N dyz 444 -1.381295 16 N dyz 281 0.870042 11 C s 126 -0.864288 5 C s 39 0.848574 2 N s 223 -0.811195 9 C s 132 -0.793738 5 C py 254 0.778654 10 C py 194 0.748960 8 C s 210 0.737458 8 C dxz Vector 443 Occ=0.000000D+00 E= 5.063391D+00 MO Center= 2.4D+00, 1.9D-02, 9.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 5.057621 10 C py 281 4.777017 11 C s 223 -4.019580 9 C s 283 2.470439 11 C py 224 -2.419930 9 C px 99 -1.573722 4 C py 282 1.559365 11 C px 225 1.479506 9 C py 319 -1.208280 12 N dxy 97 -1.094782 4 C s Vector 444 Occ=0.000000D+00 E= 5.112939D+00 MO Center= 2.6D+00, -2.2D-02, 9.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.893076 9 C s 343 2.585547 13 O s 281 -2.463473 11 C s 372 -2.374891 14 O s 316 -1.956134 12 N py 317 1.790179 12 N pz 104 1.312875 4 C pz 195 -1.308434 8 C px 98 1.290329 4 C px 326 -1.196408 12 N dxz Vector 445 Occ=0.000000D+00 E= 5.125217D+00 MO Center= 7.2D-01, -2.0D-01, 3.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 3.579719 11 C dxy 39 3.106484 2 N s 126 -3.086354 5 C s 281 -2.828740 11 C s 112 2.538529 4 C dxy 535 2.490081 22 H s 426 2.359429 16 N s 223 -2.187382 9 C s 257 2.139715 10 C px 252 1.995986 10 C s Vector 446 Occ=0.000000D+00 E= 5.137837D+00 MO Center= 4.5D-01, 1.4D+00, 5.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -1.323476 16 N s 200 1.265565 8 C py 316 -1.124668 12 N py 126 1.048329 5 C s 72 -1.007131 3 O s 223 1.008909 9 C s 454 0.999323 17 O pz 459 1.003126 17 O s 133 0.987050 5 C pz 372 -0.944883 14 O s Vector 447 Occ=0.000000D+00 E= 5.146047D+00 MO Center= 4.8D-01, -1.6D+00, 1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 1.414685 8 C px 169 1.407077 7 C s 223 -1.290710 9 C s 133 1.119252 5 C pz 9 1.039382 1 O pz 130 -0.960388 5 C s 430 0.957978 16 N s 316 -0.926606 12 N py 252 0.901185 10 C s 228 -0.890948 9 C px Vector 448 Occ=0.000000D+00 E= 5.154741D+00 MO Center= -1.3D-02, -7.1D-01, 9.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.474596 5 C s 257 1.416942 10 C px 316 -1.269659 12 N py 372 -1.266248 14 O s 44 -1.255565 2 N px 14 1.189794 1 O s 343 1.129056 13 O s 194 -1.095410 8 C s 72 -1.039677 3 O s 287 -0.945080 11 C py Vector 449 Occ=0.000000D+00 E= 5.165066D+00 MO Center= -4.5D-01, 2.4D-02, 4.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 -1.661319 2 N px 72 -1.622235 3 O s 14 1.524944 1 O s 257 1.092137 10 C px 254 1.060933 10 C py 223 -0.938116 9 C s 259 0.886709 10 C pz 196 -0.878106 8 C py 128 -0.863389 5 C py 201 0.860752 8 C pz Vector 450 Occ=0.000000D+00 E= 5.168666D+00 MO Center= -3.1D-01, -1.6D+00, -5.1D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.263242 5 C s 112 -2.098636 4 C dxy 39 -1.971991 2 N s 296 -1.532124 11 C dxy 287 -1.476834 11 C py 128 1.352391 5 C py 104 1.314626 4 C pz 430 -1.221035 16 N s 97 1.171866 4 C s 46 -1.160175 2 N pz Vector 451 Occ=0.000000D+00 E= 5.174242D+00 MO Center= 5.9D-02, 1.1D+00, 1.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.450157 11 C s 169 -1.964370 7 C s 194 -1.937359 8 C s 426 1.898441 16 N s 98 -1.688528 4 C px 253 1.565876 10 C px 128 1.421393 5 C py 238 -1.301249 9 C dxy 343 -1.192568 13 O s 39 -1.166228 2 N s Vector 452 Occ=0.000000D+00 E= 5.181847D+00 MO Center= -4.6D-01, -1.3D-01, 5.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.872770 11 C s 253 1.771977 10 C px 194 -1.562205 8 C s 430 1.393641 16 N s 426 1.336973 16 N s 310 -1.314167 12 N s 282 -1.254750 11 C px 257 -1.248045 10 C px 314 1.237302 12 N s 97 -1.222172 4 C s Vector 453 Occ=0.000000D+00 E= 5.187593D+00 MO Center= 1.1D+00, 9.8D-01, 5.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.768065 12 N s 257 -2.968783 10 C px 259 -2.007578 10 C pz 426 1.915028 16 N s 252 1.868433 10 C s 126 -1.765858 5 C s 230 1.758224 9 C pz 372 -1.723009 14 O s 194 -1.607588 8 C s 165 1.546820 7 C s Vector 454 Occ=0.000000D+00 E= 5.198828D+00 MO Center= 3.9D-01, -2.6D-01, -8.3D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.306168 12 N s 257 -2.394702 10 C px 97 -2.208338 4 C s 223 2.005656 9 C s 169 1.774896 7 C s 296 1.752106 11 C dxy 39 1.699623 2 N s 195 -1.591257 8 C px 224 -1.544332 9 C px 130 -1.478057 5 C s Vector 455 Occ=0.000000D+00 E= 5.205744D+00 MO Center= -9.5D-01, -5.9D-01, -3.8D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 2.615880 3 O s 44 2.421563 2 N px 257 -2.058835 10 C px 431 1.974304 16 N px 426 1.908292 16 N s 102 -1.848517 4 C px 488 1.845596 18 O s 195 1.831601 8 C px 223 -1.793341 9 C s 199 -1.681323 8 C px Vector 456 Occ=0.000000D+00 E= 5.222723D+00 MO Center= -1.0D+00, -8.5D-01, -1.1D+00, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.040332 2 N s 72 -4.011778 3 O s 44 -2.917427 2 N px 102 2.708396 4 C px 126 -2.548135 5 C s 132 2.534962 5 C py 194 2.523008 8 C s 169 2.302324 7 C s 286 -1.962172 11 C px 257 1.740307 10 C px Vector 457 Occ=0.000000D+00 E= 5.223211D+00 MO Center= -4.3D-01, 8.3D-01, -5.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.988707 16 N s 169 3.196265 7 C s 488 -3.170591 18 O s 314 -2.877096 12 N s 199 2.798702 8 C px 126 -2.722626 5 C s 97 2.633194 4 C s 257 2.473331 10 C px 431 -1.877170 16 N px 130 -1.687423 5 C s Vector 458 Occ=0.000000D+00 E= 5.232362D+00 MO Center= -4.6D-01, -2.4D+00, -4.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.342982 1 O s 43 -3.158112 2 N s 45 2.660046 2 N py 44 -2.430605 2 N px 126 -2.246322 5 C s 169 -2.227115 7 C s 535 -1.876190 22 H s 430 -1.830569 16 N s 223 -1.781286 9 C s 72 -1.760977 3 O s Vector 459 Occ=0.000000D+00 E= 5.257075D+00 MO Center= -7.6D-01, 2.2D+00, 1.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 5.099805 17 O s 314 3.398564 12 N s 432 -3.315045 16 N py 195 2.829307 8 C px 430 -2.795795 16 N s 224 2.675007 9 C px 431 -2.540815 16 N px 488 -2.113452 18 O s 132 -1.987676 5 C py 200 1.990751 8 C py Vector 460 Occ=0.000000D+00 E= 5.280392D+00 MO Center= -1.2D+00, 1.0D+00, -6.6D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -3.461704 18 O s 430 3.441409 16 N s 310 2.820700 12 N s 431 -2.526230 16 N px 314 -2.466423 12 N s 223 -2.131210 9 C s 281 -1.964457 11 C s 253 -1.931025 10 C px 132 -1.911720 5 C py 131 1.748598 5 C px Vector 461 Occ=0.000000D+00 E= 5.287352D+00 MO Center= 1.7D-01, -7.0D-01, -3.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.486134 12 N s 314 -4.338653 12 N s 43 4.035170 2 N s 223 -3.419792 9 C s 253 -2.670045 10 C px 72 -2.154129 3 O s 430 -2.092629 16 N s 252 1.998598 10 C s 281 -1.787222 11 C s 194 1.742225 8 C s Vector 462 Occ=0.000000D+00 E= 5.321355D+00 MO Center= -2.4D-01, -7.7D-01, -2.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.399996 5 C s 43 3.758352 2 N s 310 -3.571689 12 N s 314 3.524135 12 N s 72 -2.826754 3 O s 39 -2.494005 2 N s 130 -2.426236 5 C s 122 -2.165942 5 C s 44 -1.975093 2 N px 140 -1.785293 5 C dxx Vector 463 Occ=0.000000D+00 E= 5.444902D+00 MO Center= 2.3D+00, -1.5D-01, 7.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.658478 2 N s 325 2.559483 12 N dxy 267 2.504893 10 C dxy 223 -2.352457 9 C s 326 -1.333924 12 N dxz 328 1.304274 12 N dyz 343 -1.264551 13 O s 426 1.263481 16 N s 281 1.164717 11 C s 316 1.161819 12 N py Vector 464 Occ=0.000000D+00 E= 5.500036D+00 MO Center= -3.0D-03, -9.5D-01, 1.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.504397 2 N s 126 -5.069629 5 C s 426 4.809302 16 N s 99 2.926619 4 C py 93 -2.214018 4 C s 314 2.116059 12 N s 277 2.004109 11 C s 111 -1.859492 4 C dxx 122 1.857847 5 C s 35 -1.817485 2 N s Vector 465 Occ=0.000000D+00 E= 5.536053D+00 MO Center= -9.9D-01, 6.6D-01, -1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 10.283663 16 N s 39 -6.432946 2 N s 223 -5.083323 9 C s 196 -4.069253 8 C py 225 3.297974 9 C py 281 2.975481 11 C s 430 -2.880138 16 N s 254 2.738775 10 C py 99 -2.722450 4 C py 195 2.545462 8 C px Vector 466 Occ=0.000000D+00 E= 5.606265D+00 MO Center= 1.6D+00, 4.9D-02, 6.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.171420 12 N s 253 -3.131446 10 C px 248 -2.667602 10 C s 311 -2.662315 12 N px 426 -2.583892 16 N s 269 -2.277668 10 C dyy 223 -1.978318 9 C s 196 1.749279 8 C py 39 -1.727095 2 N s 224 1.639965 9 C px Vector 467 Occ=0.000000D+00 E= 5.630056D+00 MO Center= -3.8D-01, -2.5D-02, 6.1D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.236505 7 C s 194 2.127184 8 C s 430 2.054687 16 N s 43 2.016940 2 N s 126 -1.999596 5 C s 310 1.977263 12 N s 441 -1.793284 16 N dxy 54 1.782769 2 N dxy 39 -1.728337 2 N s 209 1.729322 8 C dxy Vector 468 Occ=0.000000D+00 E= 5.648458D+00 MO Center= -1.5D+00, -2.5D-01, -3.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.722848 2 N dxy 441 2.498946 16 N dxy 430 -2.305434 16 N s 195 -2.006513 8 C px 223 1.855450 9 C s 196 1.784707 8 C py 43 1.686229 2 N s 428 1.689233 16 N py 99 1.591900 4 C py 41 1.404078 2 N py Vector 469 Occ=0.000000D+00 E= 5.684561D+00 MO Center= -8.5D-01, -2.2D-01, -8.0D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.406368 4 C dxy 209 2.742153 8 C dxy 97 -2.598169 4 C s 281 2.170068 11 C s 56 -1.840031 2 N dyy 296 1.781372 11 C dxy 443 1.784760 16 N dyy 267 1.680029 10 C dxy 126 1.668287 5 C s 41 -1.632693 2 N py Vector 470 Occ=0.000000D+00 E= 5.794922D+00 MO Center= -1.2D+00, -3.7D-01, -2.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.328394 5 C s 122 -3.466714 5 C s 112 -3.443933 4 C dxy 194 -3.359726 8 C s 252 -2.585690 10 C s 296 -2.546644 11 C dxy 196 2.335901 8 C py 97 -2.196681 4 C s 238 2.109964 9 C dxy 211 2.082416 8 C dyy Vector 471 Occ=0.000000D+00 E= 5.989541D+00 MO Center= 8.6D-01, 2.2D+00, 7.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.926850 10 C s 225 4.082955 9 C py 196 -3.688916 8 C py 126 -2.841121 5 C s 281 -2.776638 11 C s 426 2.573096 16 N s 223 -2.271102 9 C s 401 -2.258508 15 O s 194 1.957558 8 C s 253 -1.959146 10 C px Vector 472 Occ=0.000000D+00 E= 6.221718D+00 MO Center= -2.3D-02, 2.2D+00, 5.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.823007 8 C s 252 2.298922 10 C s 238 -2.237984 9 C dxy 224 2.169426 9 C px 223 -2.024353 9 C s 426 1.682864 16 N s 196 -1.613527 8 C py 195 1.603154 8 C px 395 -1.464141 15 O py 221 -1.445080 9 C py Vector 473 Occ=0.000000D+00 E= 6.296938D+00 MO Center= 2.9D+00, -6.5D-02, 1.1D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 2.666978 12 N s 306 -1.907156 12 N s 327 -1.379381 12 N dyy 329 -1.334793 12 N dzz 314 -1.319086 12 N s 281 1.223696 11 C s 367 -1.130313 14 O pz 97 -1.114106 4 C s 223 1.112097 9 C s 252 -1.079445 10 C s Vector 474 Occ=0.000000D+00 E= 6.324442D+00 MO Center= -3.0D-01, 2.0D+00, 3.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.103433 10 C s 209 3.078915 8 C dxy 238 2.785771 9 C dxy 281 2.299047 11 C s 223 2.108315 9 C s 194 -1.969789 8 C s 430 -1.729254 16 N s 441 -1.640404 16 N dxy 210 1.566156 8 C dxz 237 -1.533637 9 C dxx Vector 475 Occ=0.000000D+00 E= 6.374750D+00 MO Center= -1.1D+00, -2.4D+00, -4.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.111743 4 C dxy 39 -1.881483 2 N s 43 1.745378 2 N s 111 -1.651887 4 C dxx 53 1.631765 2 N dxx 65 -1.501113 3 O px 54 -1.481068 2 N dxy 113 -1.444561 4 C dxz 143 1.428057 5 C dyy 238 -1.427137 9 C dxy Vector 476 Occ=0.000000D+00 E= 6.472618D+00 MO Center= -2.0D+00, 2.1D+00, -1.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.977219 16 N px 481 1.862114 18 O px 440 -1.484486 16 N dxx 488 1.487647 18 O s 498 1.449296 18 O dxx 223 1.119579 9 C s 459 -1.057016 17 O s 477 -0.993459 18 O px 196 -0.948090 8 C py 427 0.903374 16 N px Vector 477 Occ=0.000000D+00 E= 6.502967D+00 MO Center= -1.0D+00, -2.8D+00, -4.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.816707 2 N px 98 -1.498323 4 C px 126 -1.305788 5 C s 14 -1.297823 1 O s 54 -1.283092 2 N dxy 8 -1.268455 1 O py 65 1.241726 3 O px 40 1.178732 2 N px 37 -1.147554 2 N py 25 1.091711 1 O dxy Vector 478 Occ=0.000000D+00 E= 6.506218D+00 MO Center= 2.9D+00, -1.7D-01, 1.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 -1.682381 12 N pz 308 1.601649 12 N py 325 1.473641 12 N dxy 372 1.357953 14 O s 343 -1.264300 13 O s 313 -1.251852 12 N pz 386 -1.225455 14 O dyz 339 -1.147290 13 O s 367 -1.102510 14 O pz 368 1.066016 14 O s Vector 479 Occ=0.000000D+00 E= 6.864119D+00 MO Center= 3.0D+00, -3.1D-01, 1.3D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.063823 4 C s 126 1.066174 5 C s 224 1.048990 9 C px 282 1.052036 11 C px 194 1.015829 8 C s 98 0.951408 4 C px 281 -0.944266 11 C s 378 0.850609 14 O dxz 252 -0.837150 10 C s 195 0.791266 8 C px Vector 480 Occ=0.000000D+00 E= 6.867060D+00 MO Center= -6.3D-01, -3.4D+00, -2.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.194773 1 O dxz 22 0.815834 1 O dyz 223 0.600544 9 C s 26 -0.583942 1 O dxz 97 -0.574365 4 C s 80 -0.554353 3 O dyz 18 -0.520090 1 O dxx 169 -0.498002 7 C s 23 0.481571 1 O dzz 195 -0.448740 8 C px Vector 481 Occ=0.000000D+00 E= 6.876675D+00 MO Center= -5.9D-01, 2.8D+00, 4.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.227930 17 O dxz 407 0.662647 15 O dxz 471 -0.611078 17 O dxz 169 -0.589793 7 C s 194 -0.588167 8 C s 467 -0.586204 17 O dyz 409 -0.522538 15 O dyz 430 0.443882 16 N s 281 0.440839 11 C s 426 0.442365 16 N s Vector 482 Occ=0.000000D+00 E= 6.890258D+00 MO Center= 3.1D+00, 6.1D-02, 1.1D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.181862 4 C s 223 1.125707 9 C s 348 0.954957 13 O dxy 194 -0.932764 8 C s 281 -0.922490 11 C s 377 0.829254 14 O dxy 546 -0.827630 23 H s 195 -0.759609 8 C px 224 -0.717921 9 C px 98 0.689901 4 C px Vector 483 Occ=0.000000D+00 E= 6.900404D+00 MO Center= -2.0D+00, 3.3D-02, -4.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.033445 3 O dyz 496 0.940072 18 O dyz 128 0.840199 5 C py 195 0.807804 8 C px 224 0.637786 9 C px 86 -0.530958 3 O dyz 98 -0.504742 4 C px 169 -0.493485 7 C s 502 -0.483881 18 O dyz 223 -0.480016 9 C s Vector 484 Occ=0.000000D+00 E= 6.906130D+00 MO Center= -2.1D+00, -6.6D-01, -5.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.423127 7 C s 80 1.264551 3 O dyz 223 1.057415 9 C s 496 -0.916069 18 O dyz 131 0.897916 5 C px 281 0.869526 11 C s 130 -0.758785 5 C s 148 0.759833 6 H s 252 -0.746428 10 C s 86 -0.651148 3 O dyz Vector 485 Occ=0.000000D+00 E= 6.917633D+00 MO Center= 3.1D+00, -1.1D-01, 1.1D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.731580 11 C s 254 1.689185 10 C py 223 -1.166249 9 C s 312 -1.023886 12 N py 283 0.938496 11 C py 313 0.846696 12 N pz 169 0.838137 7 C s 252 -0.815741 10 C s 349 0.806359 13 O dxz 339 0.784248 13 O s Vector 486 Occ=0.000000D+00 E= 6.942456D+00 MO Center= 3.2D+00, -1.5D-01, 1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.736484 12 N s 253 -2.229677 10 C px 310 1.996461 12 N s 126 -1.718919 5 C s 281 -1.125092 11 C s 372 -1.023705 14 O s 311 -0.948396 12 N px 283 -0.893410 11 C py 349 -0.897222 13 O dxz 223 -0.872793 9 C s Vector 487 Occ=0.000000D+00 E= 6.980164D+00 MO Center= -5.0D-01, -3.3D+00, -2.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.821496 2 N s 281 2.683795 11 C s 252 -2.055399 10 C s 126 -1.738898 5 C s 97 -1.629428 4 C s 194 -1.514752 8 C s 169 1.469018 7 C s 253 1.337747 10 C px 254 1.120608 10 C py 165 1.075798 7 C s Vector 488 Occ=0.000000D+00 E= 7.022928D+00 MO Center= -2.1D+00, 2.2D+00, -1.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 2.322398 16 N s 128 -2.020954 5 C py 165 1.968918 7 C s 223 -1.915105 9 C s 99 -1.606964 4 C py 169 1.490903 7 C s 98 1.400539 4 C px 426 1.248912 16 N s 225 1.144841 9 C py 199 1.110425 8 C px Vector 489 Occ=0.000000D+00 E= 7.039224D+00 MO Center= -1.5D+00, -2.4D+00, -7.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 2.127014 5 C py 281 -2.070653 11 C s 165 1.979415 7 C s 196 1.827455 8 C py 43 1.771623 2 N s 169 1.650405 7 C s 194 -1.561107 8 C s 129 1.431563 5 C pz 41 1.134006 2 N py 195 1.086048 8 C px Vector 490 Occ=0.000000D+00 E= 7.042791D+00 MO Center= -1.5D+00, 2.3D+00, 8.7D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.738424 5 C py 169 -1.395952 7 C s 223 1.215826 9 C s 430 -1.153780 16 N s 99 1.070491 4 C py 98 -0.956745 4 C px 496 0.955957 18 O dyz 281 0.920624 11 C s 165 -0.883392 7 C s 225 -0.881212 9 C py Vector 491 Occ=0.000000D+00 E= 7.056134D+00 MO Center= -5.2D-01, -2.5D+00, -2.8D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.058662 1 O dyz 78 -0.797795 3 O dxz 128 -0.795007 5 C py 28 -0.734309 1 O dyz 126 0.681375 5 C s 314 -0.650146 12 N s 169 -0.645232 7 C s 252 -0.595158 10 C s 84 0.587579 3 O dxz 81 -0.501390 3 O dzz Vector 492 Occ=0.000000D+00 E= 7.064260D+00 MO Center= 1.9D+00, -6.4D-01, 7.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -1.640707 11 C s 98 1.516972 4 C px 195 1.440123 8 C px 224 1.445171 9 C px 126 1.325641 5 C s 314 -1.252247 12 N s 282 1.145500 11 C px 97 0.914097 4 C s 169 0.880784 7 C s 129 0.806176 5 C pz Vector 493 Occ=0.000000D+00 E= 7.078913D+00 MO Center= -7.9D-01, 2.5D+00, 3.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.438722 9 C s 467 -1.076485 17 O dyz 169 -1.015399 7 C s 195 -0.932133 8 C px 494 0.834725 18 O dxz 165 -0.818568 7 C s 409 0.745501 15 O dyz 197 -0.720143 8 C pz 473 0.701343 17 O dyz 429 0.597895 16 N pz Vector 494 Occ=0.000000D+00 E= 7.088322D+00 MO Center= 2.1D+00, -4.2D-01, 9.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 2.082912 10 C py 281 1.837277 11 C s 223 -1.746848 9 C s 225 1.242368 9 C py 196 -1.068531 8 C py 126 -1.023214 5 C s 224 -0.976065 9 C px 128 -0.870518 5 C py 283 0.822834 11 C py 312 -0.694118 12 N py Vector 495 Occ=0.000000D+00 E= 7.093785D+00 MO Center= -3.9D-01, -1.7D+00, -1.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 0.968896 11 C s 78 0.900501 3 O dxz 223 -0.851525 9 C s 169 -0.825615 7 C s 22 0.757805 1 O dyz 254 0.714576 10 C py 409 0.648833 15 O dyz 20 -0.639370 1 O dxz 84 -0.596610 3 O dxz 165 -0.565966 7 C s Vector 496 Occ=0.000000D+00 E= 7.101541D+00 MO Center= 5.1D-01, 1.3D+00, 5.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.138525 5 C s 281 -1.100607 11 C s 409 0.903071 15 O dyz 169 0.859071 7 C s 407 0.699020 15 O dxz 406 -0.682192 15 O dxy 415 -0.653835 15 O dyz 410 0.637988 15 O dzz 133 0.602521 5 C pz 196 0.591748 8 C py Vector 497 Occ=0.000000D+00 E= 7.108569D+00 MO Center= -5.1D-01, 2.2D+00, 3.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 0.881141 18 O dxz 407 0.869303 15 O dxz 223 0.826470 9 C s 465 -0.755074 17 O dxz 500 -0.668981 18 O dxz 409 -0.649884 15 O dyz 413 -0.596405 15 O dxz 471 0.479865 17 O dxz 415 0.439651 15 O dyz 442 -0.436632 16 N dxz Vector 498 Occ=0.000000D+00 E= 7.175030D+00 MO Center= 2.6D+00, -5.6D-01, 1.0D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.859155 9 C s 281 -2.529795 11 C s 254 -2.191225 10 C py 378 0.871980 14 O dxz 225 -0.858939 9 C py 313 0.854201 12 N pz 351 -0.805016 13 O dyz 283 -0.777127 11 C py 195 -0.734426 8 C px 339 0.713767 13 O s Vector 499 Occ=0.000000D+00 E= 7.190957D+00 MO Center= -8.0D-01, -2.7D+00, -3.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.365855 11 C s 254 1.856196 10 C py 128 -1.597588 5 C py 283 1.478404 11 C py 252 -1.227149 10 C s 196 -1.200554 8 C py 77 1.159381 3 O dxy 97 -1.105302 4 C s 99 -1.087953 4 C py 194 0.883086 8 C s Vector 500 Occ=0.000000D+00 E= 7.205865D+00 MO Center= -1.6D+00, 2.5D+00, 6.9D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.919461 8 C s 281 -1.475638 11 C s 493 1.283087 18 O dxy 224 1.198798 9 C px 464 -1.121977 17 O dxy 223 -1.071717 9 C s 499 -0.950801 18 O dxy 128 -0.945248 5 C py 253 -0.913793 10 C px 470 0.870428 17 O dxy Vector 501 Occ=0.000000D+00 E= 7.261283D+00 MO Center= -2.1D-01, 2.3D+00, 5.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.010446 16 N s 455 -1.723287 17 O s 223 -1.613082 9 C s 195 1.198856 8 C px 238 1.001949 9 C dxy 194 0.920746 8 C s 310 0.851485 12 N s 43 0.776544 2 N s 465 0.731899 17 O dxz 474 0.733621 17 O dzz Vector 502 Occ=0.000000D+00 E= 7.264771D+00 MO Center= 2.5D+00, 5.1D-01, 1.1D+00, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -1.568963 12 N px 310 1.428035 12 N s 426 -1.096167 16 N s 253 -1.083496 10 C px 223 -0.996478 9 C s 378 1.000218 14 O dxz 126 -0.954389 5 C s 384 -0.933963 14 O dxz 248 -0.915794 10 C s 455 0.909113 17 O s Vector 503 Occ=0.000000D+00 E= 7.337979D+00 MO Center= -1.2D+00, -1.7D+00, -3.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.362795 2 N s 99 2.991308 4 C py 43 2.500651 2 N s 41 2.209999 2 N py 223 1.963394 9 C s 430 1.896357 16 N s 126 -1.627048 5 C s 169 1.566862 7 C s 97 -1.418477 4 C s 310 -1.372869 12 N s Vector 504 Occ=0.000000D+00 E= 7.356030D+00 MO Center= -1.1D+00, 1.2D+00, 7.3D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.500800 16 N s 430 3.330295 16 N s 39 -2.615830 2 N s 281 2.618736 11 C s 194 -2.454961 8 C s 195 2.440127 8 C px 397 2.262424 15 O s 428 -2.039069 16 N py 252 -1.852476 10 C s 128 1.734715 5 C py Vector 505 Occ=0.000000D+00 E= 7.488089D+00 MO Center= 6.1D-01, 2.0D+00, 7.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.489668 15 O s 252 -5.327132 10 C s 225 -5.164034 9 C py 426 -4.759400 16 N s 196 3.846867 8 C py 126 3.547998 5 C s 223 2.927702 9 C s 219 -2.703326 9 C s 398 -2.570744 15 O px 253 2.356590 10 C px Vector 506 Occ=0.000000D+00 E= 7.503532D+00 MO Center= 2.8D+00, 3.1D-01, 9.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 4.340080 13 O s 368 -3.467871 14 O s 397 3.095572 15 O s 223 2.548205 9 C s 313 2.517646 12 N pz 225 -2.155768 9 C py 312 -2.099888 12 N py 252 -1.982754 10 C s 340 -1.572631 13 O px 169 1.547426 7 C s Vector 507 Occ=0.000000D+00 E= 7.517846D+00 MO Center= 5.4D-01, 1.5D+00, 6.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 2.740690 12 N s 430 -2.499969 16 N s 252 -2.362269 10 C s 455 -2.355462 17 O s 368 1.957119 14 O s 484 -1.928591 18 O s 339 1.706049 13 O s 126 1.646691 5 C s 397 1.595481 15 O s 428 1.578304 16 N py Vector 508 Occ=0.000000D+00 E= 7.522836D+00 MO Center= 1.2D+00, 3.3D-02, 7.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.045344 10 C px 397 3.029496 15 O s 281 2.982887 11 C s 368 -2.936968 14 O s 314 -2.830931 12 N s 223 2.766634 9 C s 194 -2.459540 8 C s 225 -2.428904 9 C py 311 2.121715 12 N px 126 2.072479 5 C s Vector 509 Occ=0.000000D+00 E= 7.534128D+00 MO Center= -8.7D-01, -2.5D+00, -3.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.382587 2 N s 68 2.968345 3 O s 10 2.823227 1 O s 41 1.812769 2 N py 314 -1.631511 12 N s 69 1.527020 3 O px 35 -1.515652 2 N s 126 -1.378312 5 C s 339 -1.320037 13 O s 252 1.298296 10 C s Vector 510 Occ=0.000000D+00 E= 7.564917D+00 MO Center= -1.1D+00, 5.6D-01, 1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 3.938216 17 O s 223 -3.808216 9 C s 195 3.569868 8 C px 484 -3.208148 18 O s 10 -3.186021 1 O s 68 3.148381 3 O s 427 -2.870905 16 N px 98 -2.678013 4 C px 40 2.604871 2 N px 428 -2.505260 16 N py Vector 511 Occ=0.000000D+00 E= 7.576153D+00 MO Center= -1.5D+00, -6.7D-01, -3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.212954 5 C s 10 4.042388 1 O s 98 4.041879 4 C px 68 -3.992175 3 O s 281 -3.768457 11 C s 40 -3.666823 2 N px 484 -3.556174 18 O s 455 3.242133 17 O s 427 -3.205445 16 N px 195 2.851033 8 C px Vector 512 Occ=0.000000D+00 E= 7.652161D+00 MO Center= 1.9D-01, 2.5D+00, 6.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.798480 8 C s 223 -3.074740 9 C s 484 -2.703512 18 O s 224 2.526479 9 C px 430 -2.389132 16 N s 427 -2.173404 16 N px 399 2.047020 15 O py 126 2.024403 5 C s 545 -2.000892 23 H s 238 1.711451 9 C dxy Vector 513 Occ=0.000000D+00 E= 7.679992D+00 MO Center= 6.4D-01, 2.4D+00, 7.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 2.929396 9 C px 195 2.713767 8 C px 401 -2.596275 15 O s 430 2.344628 16 N s 412 -2.130954 15 O dxy 399 2.004470 15 O py 551 -1.780798 23 H px 223 -1.731027 9 C s 406 1.595299 15 O dxy 545 -1.595183 23 H s Vector 514 Occ=0.000000D+00 E= 8.757955D+00 MO Center= 7.8D-01, -3.4D-01, 2.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.133340 11 C s 314 -3.722285 12 N s 248 3.697060 10 C s 252 3.418961 10 C s 219 3.149657 9 C s 97 2.927418 4 C s 223 2.719738 9 C s 281 2.620038 11 C s 169 2.517390 7 C s 93 1.944499 4 C s Vector 515 Occ=0.000000D+00 E= 8.810497D+00 MO Center= 1.6D-01, 1.2D-01, 1.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 3.937392 9 C s 194 3.602855 8 C s 223 3.474306 9 C s 97 -3.322929 4 C s 277 -3.111460 11 C s 190 3.016315 8 C s 93 -2.787485 4 C s 43 2.220434 2 N s 430 -2.210847 16 N s 236 -1.982331 9 C dzz Vector 516 Occ=0.000000D+00 E= 8.942995D+00 MO Center= -2.8D-01, -1.3D-02, -6.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.330907 7 C s 252 4.754482 10 C s 194 -4.057214 8 C s 97 -3.330781 4 C s 161 3.107898 7 C s 248 3.111676 10 C s 190 -2.994240 8 C s 430 2.952321 16 N s 169 2.766939 7 C s 43 2.645972 2 N s Vector 517 Occ=0.000000D+00 E= 8.974334D+00 MO Center= -7.9D-01, -7.7D-02, -1.2D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.796890 7 C s 126 -6.716651 5 C s 169 5.536804 7 C s 161 3.633195 7 C s 252 -3.313042 10 C s 194 2.705837 8 C s 97 2.574921 4 C s 122 -2.408759 5 C s 130 -2.345311 5 C s 179 -2.232697 7 C dxx Vector 518 Occ=0.000000D+00 E= 9.020430D+00 MO Center= -1.2D+00, 3.2D-02, -1.0D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.468992 5 C s 169 4.487402 7 C s 122 4.050473 5 C s 161 3.400925 7 C s 140 -2.860860 5 C dxx 143 -2.796023 5 C dyy 145 -2.734619 5 C dzz 139 -2.633560 5 C dzz 134 -2.587112 5 C dxx 137 -2.583690 5 C dyy Vector 519 Occ=0.000000D+00 E= 9.035702D+00 MO Center= -6.6D-02, -7.1D-03, -2.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.980474 8 C s 223 -6.731529 9 C s 97 -4.626118 4 C s 281 3.534727 11 C s 126 -3.129609 5 C s 93 -2.973281 4 C s 219 -2.514460 9 C s 190 2.499700 8 C s 277 2.265842 11 C s 252 2.132878 10 C s Vector 520 Occ=0.000000D+00 E= 9.141432D+00 MO Center= 4.4D-01, -4.9D-01, 1.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.007048 11 C s 252 -7.314255 10 C s 97 -7.079389 4 C s 223 5.987787 9 C s 194 -4.838575 8 C s 126 4.614886 5 C s 277 2.917435 11 C s 248 -2.435343 10 C s 93 -2.211267 4 C s 300 -1.870244 11 C dzz Vector 521 Occ=0.000000D+00 E= 1.282741D+01 MO Center= 2.6D+00, -1.4D-01, 9.9D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.087455 12 N s 306 6.745743 12 N s 318 -3.204468 12 N dxx 321 -3.194438 12 N dyy 323 -3.205877 12 N dzz 327 -2.664595 12 N dyy 324 -2.619958 12 N dxx 329 -2.599022 12 N dzz 302 -1.837847 12 N s 257 -1.541442 10 C px Vector 522 Occ=0.000000D+00 E= 1.285322D+01 MO Center= -1.1D+00, -1.5D+00, -3.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.629707 2 N s 35 5.824427 2 N s 426 -3.619574 16 N s 422 -3.269567 16 N s 52 -2.802788 2 N dzz 47 -2.788837 2 N dxx 50 -2.798333 2 N dyy 53 -2.346880 2 N dxx 58 -2.350312 2 N dzz 56 -2.299031 2 N dyy Vector 523 Occ=0.000000D+00 E= 1.288583D+01 MO Center= -1.4D+00, 1.1D+00, -1.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.415323 16 N s 422 5.729955 16 N s 39 4.125629 2 N s 35 3.154101 2 N s 434 -2.823066 16 N dxx 437 -2.830964 16 N dyy 439 -2.835014 16 N dzz 445 -2.480140 16 N dzz 440 -2.466708 16 N dxx 443 -2.436886 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.786145D+01 MO Center= 3.2D+00, -9.1D-02, 1.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.280123 12 N s 364 5.381163 14 O s 335 5.308714 13 O s 339 4.899200 13 O s 368 4.858306 14 O s 372 -3.903432 14 O s 343 -3.751349 13 O s 376 -2.343195 14 O dxx 379 -2.345506 14 O dyy 381 -2.348678 14 O dzz Vector 525 Occ=0.000000D+00 E= 1.794064D+01 MO Center= -9.6D-01, 3.3D-01, 1.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -5.140322 16 N s 43 4.984674 2 N s 451 -3.717904 17 O s 397 3.694501 15 O s 459 3.609267 17 O s 455 -3.558860 17 O s 64 3.469274 3 O s 68 3.388688 3 O s 393 3.340793 15 O s 6 3.242348 1 O s Vector 526 Occ=0.000000D+00 E= 1.796123D+01 MO Center= -1.3D+00, -6.9D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.540083 2 N s 430 5.793619 16 N s 10 4.347939 1 O s 6 4.320526 1 O s 14 -3.926163 1 O s 64 3.727492 3 O s 451 3.726111 17 O s 455 3.713415 17 O s 68 3.598745 3 O s 72 -3.606729 3 O s Vector 527 Occ=0.000000D+00 E= 1.802157D+01 MO Center= 1.8D-03, 2.0D+00, 5.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.739952 15 O s 393 5.837851 15 O s 430 5.301834 16 N s 488 -4.628486 18 O s 484 4.266129 18 O s 223 4.079968 9 C s 480 4.018066 18 O s 194 -2.746285 8 C s 252 -2.756407 10 C s 225 -2.663979 9 C py Vector 528 Occ=0.000000D+00 E= 1.809445D+01 MO Center= 3.1D+00, 1.7D-02, 1.2D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 6.620541 13 O s 372 -6.538741 14 O s 339 -5.806709 13 O s 368 5.626078 14 O s 335 -5.216878 13 O s 364 5.073055 14 O s 317 3.393205 12 N pz 316 -3.201234 12 N py 347 2.347357 13 O dxx 350 2.342732 13 O dyy Vector 529 Occ=0.000000D+00 E= 1.815201D+01 MO Center= -1.3D+00, -2.9D+00, -5.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.807951 1 O s 72 -7.748322 3 O s 68 6.085411 3 O s 10 -5.976432 1 O s 44 -5.359275 2 N px 64 5.083689 3 O s 6 -5.016862 1 O s 45 3.010485 2 N py 76 -2.318194 3 O dxx 79 -2.309733 3 O dyy Vector 530 Occ=0.000000D+00 E= 1.818264D+01 MO Center= -1.4D+00, 2.4D+00, 1.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 7.951153 17 O s 488 -7.089261 18 O s 455 -6.143745 17 O s 484 5.641237 18 O s 451 -4.859228 17 O s 431 -4.620943 16 N px 480 4.532165 18 O s 432 -3.624640 16 N py 397 -2.761506 15 O s 72 -2.351915 3 O s Vector 531 Occ=0.000000D+00 E= 3.551714D+01 MO Center= -1.1D+00, -3.2D-02, -1.9D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.048011 7 C s 169 6.460832 7 C s 161 5.230673 7 C s 126 4.768164 5 C s 157 -4.132494 7 C s 133 2.907951 5 C pz 184 -2.775761 7 C dzz 130 -2.674091 5 C s 182 -2.627890 7 C dyy 179 -2.579148 7 C dxx Vector 532 Occ=0.000000D+00 E= 3.561410D+01 MO Center= 3.9D-01, -3.2D-01, 3.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.454907 8 C s 277 4.196004 11 C s 97 4.024065 4 C s 314 -4.042869 12 N s 252 3.868052 10 C s 165 -3.194177 7 C s 219 2.923201 9 C s 273 -2.642001 11 C s 281 2.611602 11 C s 248 2.284356 10 C s Vector 533 Occ=0.000000D+00 E= 3.616751D+01 MO Center= 5.2D-01, -4.2D-02, 2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.720136 9 C s 219 4.158720 9 C s 277 -4.087737 11 C s 281 -3.441198 11 C s 215 -3.078238 9 C s 273 2.877451 11 C s 237 -2.354678 9 C dxx 97 -2.106121 4 C s 295 2.065139 11 C dxx 190 1.983382 8 C s Vector 534 Occ=0.000000D+00 E= 3.626694D+01 MO Center= -4.0D-01, 3.9D-01, -1.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.948541 8 C s 252 -4.327990 10 C s 281 4.164866 11 C s 126 -4.091566 5 C s 190 3.813926 8 C s 165 3.631711 7 C s 97 -3.455102 4 C s 186 -3.445235 8 C s 430 -2.917448 16 N s 211 -2.841907 8 C dyy Vector 535 Occ=0.000000D+00 E= 3.632743D+01 MO Center= -3.0D-01, -6.4D-01, -2.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.002451 4 C s 223 4.584227 9 C s 252 -4.525439 10 C s 126 -4.069660 5 C s 165 3.869473 7 C s 93 3.705666 4 C s 43 -3.334909 2 N s 89 -3.337514 4 C s 114 -2.772050 4 C dyy 111 -2.475835 4 C dxx Vector 536 Occ=0.000000D+00 E= 3.674808D+01 MO Center= 6.7D-02, -1.1D-01, -1.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -5.956471 10 C s 126 5.652655 5 C s 248 -4.631057 10 C s 122 4.484434 5 C s 223 3.590163 9 C s 165 -3.509842 7 C s 118 -3.216200 5 C s 244 3.227492 10 C s 281 3.061383 11 C s 266 2.404074 10 C dxx Vector 537 Occ=0.000000D+00 E= 3.686386D+01 MO Center= -5.4D-02, -2.7D-02, -4.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -4.669802 9 C s 97 4.611369 4 C s 194 4.528465 8 C s 281 -4.235605 11 C s 126 3.114357 5 C s 190 3.110714 8 C s 219 -2.974042 9 C s 93 2.913074 4 C s 277 -2.704672 11 C s 165 -2.653105 7 C s Vector 538 Occ=0.000000D+00 E= 5.107267D+01 MO Center= -9.0D-01, -1.2D+00, -2.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.922699 2 N s 426 -4.369994 16 N s 35 4.345919 2 N s 31 -3.634577 2 N s 422 -2.790348 16 N s 418 2.338367 16 N s 58 -2.283736 2 N dzz 53 -2.234021 2 N dxx 56 -2.233994 2 N dyy 30 2.139136 2 N s Vector 539 Occ=0.000000D+00 E= 5.116219D+01 MO Center= 1.8D+00, 4.3D-01, 7.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.153030 12 N s 306 4.858605 12 N s 426 -4.256494 16 N s 302 -3.969286 12 N s 422 -2.466063 16 N s 324 -2.447984 12 N dxx 327 -2.420608 12 N dyy 301 2.333231 12 N s 329 -2.338839 12 N dzz 318 -2.324472 12 N dxx Vector 540 Occ=0.000000D+00 E= 5.139487D+01 MO Center= -7.3D-01, 1.7D-01, -2.9D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.086074 16 N s 39 5.868189 2 N s 422 3.679553 16 N s 418 -3.217114 16 N s 310 3.194931 12 N s 35 3.077439 2 N s 31 -2.670122 2 N s 306 2.168250 12 N s 445 -2.153108 16 N dzz 440 -2.139085 16 N dxx Vector 541 Occ=0.000000D+00 E= 6.740696D+01 MO Center= 3.2D+00, -7.7D-02, 1.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.048815 12 N s 339 4.933243 13 O s 368 4.812806 14 O s 372 -4.177053 14 O s 343 -4.084753 13 O s 364 3.674261 14 O s 335 3.632601 13 O s 360 -3.063395 14 O s 331 -3.046032 13 O s 257 -2.223283 10 C px Vector 542 Occ=0.000000D+00 E= 6.778381D+01 MO Center= -1.2D+00, -1.9D+00, -3.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.657002 2 N s 10 4.657692 1 O s 14 -4.658954 1 O s 68 4.645148 3 O s 72 -4.352207 3 O s 430 -3.529792 16 N s 103 3.367660 4 C py 6 3.232399 1 O s 64 3.213275 3 O s 2 -2.736287 1 O s Vector 543 Occ=0.000000D+00 E= 6.787917D+01 MO Center= -1.3D+00, 1.5D+00, 4.7D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.841108 16 N s 43 5.592493 2 N s 455 5.020463 17 O s 459 -4.887083 17 O s 488 -4.020467 18 O s 484 3.961211 18 O s 451 3.407025 17 O s 10 3.132668 1 O s 14 -3.128456 1 O s 447 -2.878441 17 O s Vector 544 Occ=0.000000D+00 E= 6.817350D+01 MO Center= 6.5D-01, 1.4D+00, 7.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 5.914294 15 O s 488 -5.470842 18 O s 430 4.333364 16 N s 484 4.354714 18 O s 223 4.253883 9 C s 372 3.914813 14 O s 368 -3.860934 14 O s 343 -3.660536 13 O s 393 3.342789 15 O s 389 -2.962797 15 O s Vector 545 Occ=0.000000D+00 E= 6.833278D+01 MO Center= 2.0D+00, 6.8D-01, 8.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 6.357670 13 O s 372 -6.204183 14 O s 339 -5.272235 13 O s 368 4.740178 14 O s 488 -4.160436 18 O s 317 3.310100 12 N pz 484 3.278712 18 O s 335 -3.213057 13 O s 459 3.062589 17 O s 316 -2.979409 12 N py Vector 546 Occ=0.000000D+00 E= 6.851847D+01 MO Center= -1.4D+00, -3.0D+00, -5.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -9.063904 3 O s 14 8.931439 1 O s 68 6.535666 3 O s 44 -6.321267 2 N px 10 -6.155405 1 O s 64 3.626928 3 O s 45 3.543498 2 N py 6 -3.416177 1 O s 60 -3.172958 3 O s 2 2.989444 1 O s Vector 547 Occ=0.000000D+00 E= 6.878402D+01 MO Center= -5.9D-01, 2.5D+00, 3.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.628540 17 O s 488 -6.615094 18 O s 455 -6.259295 17 O s 397 -5.015931 15 O s 484 4.767451 18 O s 431 -4.632915 16 N px 432 -4.007066 16 N py 451 -3.187243 17 O s 447 2.857872 17 O s 393 -2.771324 15 O s center of mass -------------- x = 0.05896691 y = 0.00580720 z = 0.06502142 moments of inertia (a.u.) ------------------ 4105.520987076442 -18.991069251668 -1087.172533332049 -18.991069251668 3710.958619441527 -353.761179503611 -1087.172533332049 -353.761179503611 6272.627276837045 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 0.254805 -1.386914 -1.386914 3.028633 1 0 1 0 0.294861 -0.443730 -0.443730 1.182321 1 0 0 1 -0.534022 -0.868582 -0.868582 1.203143 2 2 0 0 -103.483576 -799.067359 -799.067359 1494.651143 2 1 1 0 -0.621708 -4.036988 -4.036988 7.452267 2 1 0 1 -9.121455 -287.367289 -287.367289 565.613123 2 0 2 0 -107.624581 -900.739466 -900.739466 1693.854351 2 0 1 1 -2.212095 -90.888331 -90.888331 179.564567 2 0 0 2 -77.971744 -251.803686 -251.803686 425.635627 Line search: step= 1.00 grad=-3.3D-03 hess= 1.1D-03 energy= -961.306659 mode=downhill new step= 1.56 predicted energy= -961.306989 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 4 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.46999325 -3.69482078 -0.19004242 2 N 7.0000 -1.09390503 -2.65808893 -0.49629381 3 O 8.0000 -2.25918397 -2.69324609 -0.94797787 4 C 6.0000 -0.48499764 -1.39604622 -0.33228853 5 C 6.0000 -1.26550662 -0.16277754 -0.74740041 6 H 1.0000 -2.29978375 -0.26863183 -0.43073099 7 C 6.0000 -1.27261850 -0.00752935 -2.27946057 8 C 6.0000 -0.67496263 1.08215377 -0.09392831 9 C 6.0000 0.64274231 1.11481473 0.42727971 10 C 6.0000 1.36970184 -0.09127068 0.50192371 11 C 6.0000 0.77341768 -1.31783552 0.20182439 12 N 7.0000 2.72088174 -0.08975858 1.01623593 13 O 8.0000 3.54369448 0.65183547 0.48034334 14 O 8.0000 2.97863340 -0.85945700 1.94782612 15 O 8.0000 1.15407721 2.22881256 0.91185356 16 N 7.0000 -1.47222838 2.19235158 -0.01366396 17 O 8.0000 -0.98721281 3.30902754 0.44052871 18 O 8.0000 -2.66219341 2.16202162 -0.38653261 19 H 1.0000 -1.74252795 -0.87986505 -2.72888474 20 H 1.0000 -0.25647431 0.08792719 -2.66565040 21 H 1.0000 -1.83867518 0.88155179 -2.55212533 22 H 1.0000 1.30680312 -2.23506747 0.41243458 23 H 1.0000 0.38553270 2.89372173 0.79862638 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1266.6081350831 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 2.9240574300 1.4241101682 0.9322154582 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 19.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.65449E-07 Largest S eigenvalue : 5.77535E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.65D-07 1.07D-06 1.51D-06 1.83D-06 4.33D-06 5.78D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 7040.7 Time prior to 1st pass: 7040.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.3056583033 -2.23D+03 3.38D-04 8.63D-03 7130.9 d= 0,ls=0.0,diis 2 -961.3068745576 -1.22D-03 7.30D-05 4.72D-04 7219.5 d= 0,ls=0.0,diis 3 -961.3067461643 1.28D-04 5.29D-05 1.89D-03 7312.0 d= 0,ls=0.0,diis 4 -961.3069218858 -1.76D-04 1.19D-05 5.47D-05 7402.6 d= 0,ls=0.0,diis 5 -961.3069258869 -4.00D-06 5.24D-06 1.29D-05 7493.0 d= 0,ls=0.0,diis 6 -961.3069270781 -1.19D-06 2.33D-06 1.30D-06 7582.6 d= 0,ls=0.0,diis 7 -961.3069271960 -1.18D-07 1.00D-06 3.32D-07 7672.2 Total DFT energy = -961.306927196028 One electron energy = -3847.219369364290 Coulomb energy = 1740.525327618674 Exchange-Corr. energy = -121.221020533510 Nuclear repulsion energy = 1266.608135083098 Numeric. integr. density = 125.999944141251 Total iterative time = 631.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.906000D+01 MO Center= 1.2D+00, 2.2D+00, 9.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552725 15 O s 389 0.463096 15 O s 397 0.048861 15 O s 223 0.031020 9 C s Vector 2 Occ=2.000000D+00 E=-1.905770D+01 MO Center= 3.5D+00, 6.5D-01, 4.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552664 13 O s 331 0.463286 13 O s 343 -0.049094 13 O s 339 0.043140 13 O s 314 0.030555 12 N s Vector 3 Occ=2.000000D+00 E=-1.905676D+01 MO Center= 3.0D+00, -8.6D-01, 1.9D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552664 14 O s 360 0.463293 14 O s 372 -0.048438 14 O s 368 0.042620 14 O s 314 0.029379 12 N s Vector 4 Occ=2.000000D+00 E=-1.903570D+01 MO Center= -9.9D-01, 3.3D+00, 4.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552720 17 O s 447 0.463198 17 O s 459 -0.059433 17 O s 455 0.047292 17 O s 430 0.044260 16 N s Vector 5 Occ=2.000000D+00 E=-1.903318D+01 MO Center= -2.3D+00, -2.7D+00, -9.5D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552704 3 O s 60 0.463234 3 O s 72 -0.059483 3 O s 68 0.045739 3 O s 43 0.041609 2 N s 44 -0.030814 2 N px Vector 6 Occ=2.000000D+00 E=-1.903273D+01 MO Center= -2.7D+00, 2.2D+00, -3.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552707 18 O s 476 0.463226 18 O s 488 -0.059348 18 O s 484 0.046417 18 O s 430 0.043592 16 N s 431 -0.029292 16 N px Vector 7 Occ=2.000000D+00 E=-1.902919D+01 MO Center= -4.7D-01, -3.7D+00, -1.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552703 1 O s 2 0.463246 1 O s 14 -0.059160 1 O s 10 0.045377 1 O s 43 0.045186 2 N s Vector 8 Occ=2.000000D+00 E=-1.444901D+01 MO Center= 2.7D+00, -9.0D-02, 1.0D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559276 12 N s 302 0.457644 12 N s 310 0.049023 12 N s 306 0.025025 12 N s Vector 9 Occ=2.000000D+00 E=-1.442683D+01 MO Center= -1.1D+00, -2.7D+00, -5.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559281 2 N s 31 0.457661 2 N s 39 0.054368 2 N s Vector 10 Occ=2.000000D+00 E=-1.442458D+01 MO Center= -1.5D+00, 2.2D+00, -1.4D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559285 16 N s 418 0.457627 16 N s 426 0.055432 16 N s Vector 11 Occ=2.000000D+00 E=-1.018052D+01 MO Center= 6.4D-01, 1.1D+00, 4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565303 9 C s 215 0.452693 9 C s 223 0.042679 9 C s 219 0.037002 9 C s Vector 12 Occ=2.000000D+00 E=-1.012445D+01 MO Center= 1.4D+00, -9.2D-02, 5.0D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.565126 10 C s 244 0.452313 10 C s 252 0.057548 10 C s 248 0.035265 10 C s 314 -0.027927 12 N s 266 -0.025183 10 C dxx Vector 13 Occ=2.000000D+00 E=-1.012188D+01 MO Center= -6.7D-01, 1.1D+00, -9.4D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565254 8 C s 186 0.452463 8 C s 194 0.057853 8 C s 190 0.031601 8 C s Vector 14 Occ=2.000000D+00 E=-1.011764D+01 MO Center= -4.8D-01, -1.4D+00, -3.3D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.564580 4 C s 89 0.451944 4 C s 97 0.064196 4 C s 93 0.030629 4 C s 43 -0.029623 2 N s 272 0.027370 11 C s Vector 15 Occ=2.000000D+00 E=-1.011056D+01 MO Center= 7.7D-01, -1.3D+00, 2.0D-01, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564408 11 C s 273 0.452008 11 C s 277 0.039702 11 C s 281 0.034140 11 C s 88 -0.027498 4 C s Vector 16 Occ=2.000000D+00 E=-1.010282D+01 MO Center= -1.3D+00, -1.6D-01, -7.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565331 5 C s 118 0.452556 5 C s 126 0.038348 5 C s 122 0.036538 5 C s 165 -0.028562 7 C s Vector 17 Occ=2.000000D+00 E=-1.006396D+01 MO Center= -1.3D+00, -7.5D-03, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565194 7 C s 157 0.452917 7 C s 165 0.065706 7 C s 161 0.030978 7 C s 169 0.030294 7 C s Vector 18 Occ=2.000000D+00 E=-1.122775D+00 MO Center= 3.0D+00, -8.8D-02, 1.1D+00, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.391301 12 N s 335 0.269326 13 O s 364 0.262634 14 O s 310 0.171590 12 N s 339 0.155741 13 O s 368 0.153099 14 O s 302 -0.140032 12 N s 314 0.133065 12 N s 301 -0.092752 12 N s 331 -0.092063 13 O s Vector 19 Occ=2.000000D+00 E=-1.092405D+00 MO Center= -1.2D+00, -2.9D+00, -5.3D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.394708 2 N s 64 0.264168 3 O s 6 0.260093 1 O s 39 0.158161 2 N s 10 0.157288 1 O s 68 0.155885 3 O s 31 -0.140017 2 N s 43 0.104409 2 N s 30 -0.092617 2 N s 60 -0.090703 3 O s Vector 20 Occ=2.000000D+00 E=-1.086579D+00 MO Center= -1.6D+00, 2.4D+00, -9.8D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.388705 16 N s 480 0.274619 18 O s 451 0.242690 17 O s 484 0.170657 18 O s 426 0.166378 16 N s 455 0.139727 17 O s 418 -0.137827 16 N s 430 0.111851 16 N s 476 -0.094757 18 O s 417 -0.091050 16 N s Vector 21 Occ=2.000000D+00 E=-9.846641D-01 MO Center= 7.9D-01, 2.0D+00, 7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.475691 15 O s 397 0.337884 15 O s 389 -0.162395 15 O s 219 0.159109 9 C s 223 0.158656 9 C s 252 -0.105925 10 C s 388 -0.105165 15 O s 480 -0.101686 18 O s 225 -0.096444 9 C py 484 -0.076659 18 O s Vector 22 Occ=2.000000D+00 E=-9.489039D-01 MO Center= 3.0D+00, -9.5D-02, 1.1D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 335 0.358622 13 O s 364 -0.360235 14 O s 368 -0.246541 14 O s 339 0.243501 13 O s 308 0.144749 12 N py 309 -0.139368 12 N pz 360 0.122220 14 O s 331 -0.121530 13 O s 304 0.102072 12 N py 305 -0.098095 12 N pz Vector 23 Occ=2.000000D+00 E=-9.170365D-01 MO Center= -1.3D+00, -3.0D+00, -5.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.357863 1 O s 64 -0.356458 3 O s 10 0.270554 1 O s 68 -0.269722 3 O s 36 0.167452 2 N px 2 -0.122621 1 O s 60 0.121989 3 O s 32 0.116402 2 N px 37 -0.094250 2 N py 1 -0.079393 1 O s Vector 24 Occ=2.000000D+00 E=-9.072589D-01 MO Center= -1.5D+00, 2.6D+00, 1.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.382538 17 O s 480 -0.325116 18 O s 455 0.284814 17 O s 484 -0.249386 18 O s 423 0.146186 16 N px 447 -0.130087 17 O s 476 0.111211 18 O s 393 -0.110609 15 O s 419 0.100975 16 N px 424 0.098433 16 N py Vector 25 Occ=2.000000D+00 E=-7.896914D-01 MO Center= 8.9D-02, -1.9D-01, 8.3D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.218534 10 C s 93 0.209170 4 C s 277 0.204119 11 C s 190 0.185911 8 C s 122 0.163582 5 C s 219 0.138850 9 C s 393 -0.107746 15 O s 397 -0.082281 15 O s 252 0.080813 10 C s 244 -0.080215 10 C s Vector 26 Occ=2.000000D+00 E=-7.362791D-01 MO Center= -3.5D-02, 7.6D-01, 1.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.260011 8 C s 248 -0.214006 10 C s 430 -0.169042 16 N s 277 -0.148003 11 C s 422 0.136785 16 N s 451 -0.136814 17 O s 480 -0.134043 18 O s 314 0.126447 12 N s 424 -0.123492 16 N py 122 0.118512 5 C s Vector 27 Occ=2.000000D+00 E=-7.219770D-01 MO Center= -6.2D-02, -7.7D-01, -6.3D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.270128 4 C s 248 -0.176697 10 C s 43 -0.157185 2 N s 219 -0.140148 9 C s 37 0.131434 2 N py 35 0.123738 2 N s 64 -0.124335 3 O s 314 0.123280 12 N s 6 -0.119752 1 O s 68 -0.109025 3 O s Vector 28 Occ=2.000000D+00 E=-6.526043D-01 MO Center= -1.0D+00, -1.1D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.294532 7 C s 122 0.243038 5 C s 422 -0.132394 16 N s 43 0.118362 2 N s 169 0.116661 7 C s 430 0.115784 16 N s 126 0.110358 5 C s 35 -0.108895 2 N s 451 0.109036 17 O s 157 -0.107303 7 C s Vector 29 Occ=2.000000D+00 E=-6.219362D-01 MO Center= 8.5D-01, -2.1D-01, 3.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.227659 12 N s 219 -0.163087 9 C s 277 -0.159690 11 C s 335 -0.150984 13 O s 364 -0.148741 14 O s 310 0.146962 12 N s 307 -0.144369 12 N px 249 0.140448 10 C px 339 -0.139136 13 O s 35 0.136725 2 N s Vector 30 Occ=2.000000D+00 E=-6.001308D-01 MO Center= 3.0D-01, -1.8D-01, 1.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.285519 9 C s 277 -0.280819 11 C s 35 0.153188 2 N s 250 0.134029 10 C py 393 -0.121196 15 O s 64 -0.114526 3 O s 223 0.106405 9 C s 68 -0.103357 3 O s 273 0.100600 11 C s 215 -0.096195 9 C s Vector 31 Occ=2.000000D+00 E=-5.472927D-01 MO Center= -7.3D-01, 1.8D-01, -1.0D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.301841 7 C s 122 -0.206588 5 C s 422 0.120574 16 N s 157 -0.105756 7 C s 306 -0.105314 12 N s 165 0.097940 7 C s 190 -0.096172 8 C s 126 -0.095675 5 C s 455 -0.094263 17 O s 219 0.093655 9 C s Vector 32 Occ=2.000000D+00 E=-5.103835D-01 MO Center= -2.5D-01, 1.3D+00, 1.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.198826 16 N s 480 -0.168870 18 O s 484 -0.166965 18 O s 220 0.149153 9 C px 194 -0.142180 8 C s 190 -0.141215 8 C s 395 -0.134243 15 O py 122 0.118860 5 C s 426 0.117037 16 N s 455 -0.110950 17 O s Vector 33 Occ=2.000000D+00 E=-4.837695D-01 MO Center= 1.4D+00, -3.5D-01, 4.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.235128 12 N s 339 -0.206479 13 O s 335 -0.200835 13 O s 368 -0.191183 14 O s 364 -0.182253 14 O s 248 -0.176726 10 C s 35 -0.149861 2 N s 68 0.135831 3 O s 64 0.128102 3 O s 310 0.125847 12 N s Vector 34 Occ=2.000000D+00 E=-4.520050D-01 MO Center= -1.1D-02, -8.0D-01, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.190444 3 O s 35 -0.170953 2 N s 64 0.168675 3 O s 10 0.150498 1 O s 169 -0.146806 7 C s 6 0.138705 1 O s 307 -0.128625 12 N px 368 0.128219 14 O s 484 0.122156 18 O s 364 0.115367 14 O s Vector 35 Occ=2.000000D+00 E=-4.470663D-01 MO Center= 1.1D+00, 5.9D-01, 5.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 0.164642 12 N py 430 -0.153837 16 N s 309 0.136920 12 N pz 424 -0.121034 16 N py 455 0.120164 17 O s 488 0.120197 18 O s 199 -0.114055 8 C px 221 -0.113357 9 C py 304 0.108680 12 N py 312 0.108793 12 N py Vector 36 Occ=2.000000D+00 E=-4.390730D-01 MO Center= -1.9D-02, 3.3D-01, 1.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 395 0.198942 15 O py 399 0.142994 15 O py 451 -0.140745 17 O s 391 0.137031 15 O py 10 0.131468 1 O s 455 -0.130013 17 O s 6 0.127875 1 O s 277 -0.121537 11 C s 93 0.112356 4 C s 422 0.108115 16 N s Vector 37 Occ=2.000000D+00 E=-4.230246D-01 MO Center= 4.9D-01, -5.7D-01, 2.7D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.153589 12 N px 43 -0.132128 2 N s 37 0.127525 2 N py 10 0.126159 1 O s 368 -0.122048 14 O s 6 0.115369 1 O s 249 -0.111644 10 C px 364 -0.105256 14 O s 169 -0.104651 7 C s 314 0.104810 12 N s Vector 38 Occ=2.000000D+00 E=-4.186421D-01 MO Center= 2.1D+00, 2.4D-01, 8.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 0.213972 12 N pz 339 0.206083 13 O s 368 -0.173085 14 O s 335 0.166668 13 O s 337 0.152937 13 O py 305 0.140659 12 N pz 364 -0.137743 14 O s 366 0.130831 14 O py 169 -0.123550 7 C s 313 0.120981 12 N pz Vector 39 Occ=2.000000D+00 E=-4.113909D-01 MO Center= -3.7D-01, 1.2D+00, 2.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 425 0.246590 16 N pz 421 0.161941 16 N pz 429 0.161949 16 N pz 368 0.124012 14 O s 126 -0.121500 5 C s 169 -0.117460 7 C s 454 0.111555 17 O pz 339 -0.107410 13 O s 483 0.105437 18 O pz 364 0.104186 14 O s Vector 40 Occ=2.000000D+00 E=-4.102678D-01 MO Center= -9.6D-01, -2.1D+00, -4.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.291936 2 N pz 34 0.191626 2 N pz 42 0.187397 2 N pz 169 -0.149156 7 C s 9 0.143193 1 O pz 67 0.128230 3 O pz 126 -0.116746 5 C s 43 -0.115422 2 N s 13 0.107903 1 O pz 71 0.098946 3 O pz Vector 41 Occ=2.000000D+00 E=-4.022110D-01 MO Center= -1.4D+00, 1.8D-01, -2.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 0.187097 16 N px 484 0.186288 18 O s 480 0.154412 18 O s 36 -0.151490 2 N px 68 -0.144188 3 O s 419 0.123324 16 N px 481 -0.123720 18 O px 64 -0.121560 3 O s 483 -0.110961 18 O pz 192 0.106354 8 C py Vector 42 Occ=2.000000D+00 E=-3.991976D-01 MO Center= 1.1D+00, -3.6D-01, 3.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 0.190694 12 N py 93 -0.147420 4 C s 304 0.124902 12 N py 278 0.123814 11 C px 367 0.118625 14 O pz 535 0.118361 22 H s 338 0.113876 13 O pz 339 -0.112062 13 O s 312 0.107936 12 N py 424 0.100337 16 N py Vector 43 Occ=2.000000D+00 E=-3.879301D-01 MO Center= -1.4D+00, -7.4D-01, -3.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.188127 1 O s 68 -0.180288 3 O s 36 -0.172181 2 N px 484 -0.163292 18 O s 8 -0.151682 1 O py 65 0.144858 3 O px 423 -0.143197 16 N px 6 0.139486 1 O s 64 -0.134998 3 O s 481 0.132812 18 O px Vector 44 Occ=2.000000D+00 E=-3.686265D-01 MO Center= -6.0D-01, 7.8D-01, -9.5D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.152430 15 O px 481 -0.146491 18 O px 397 0.140822 15 O s 484 0.137867 18 O s 393 0.124632 15 O s 398 0.119167 15 O px 430 0.111724 16 N s 124 0.110376 5 C py 425 0.109639 16 N pz 390 0.106826 15 O px Vector 45 Occ=2.000000D+00 E=-3.456928D-01 MO Center= -2.0D-01, -3.4D-01, -4.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.150861 10 C py 123 -0.129671 5 C px 162 -0.127620 7 C px 279 -0.125327 11 C py 278 -0.112509 11 C px 246 0.106910 10 C py 65 0.096155 3 O px 147 0.095349 6 H s 221 -0.093319 9 C py 94 0.092201 4 C px Vector 46 Occ=2.000000D+00 E=-3.311603D-01 MO Center= 1.1D-01, 3.1D-01, -2.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.130749 15 O pz 222 0.128459 9 C pz 279 0.122914 11 C py 400 0.116857 15 O pz 250 -0.113259 10 C py 525 0.104288 21 H s 125 0.099730 5 C pz 395 -0.094615 15 O py 535 -0.095074 22 H s 169 -0.093264 7 C s Vector 47 Occ=2.000000D+00 E=-3.226161D-01 MO Center= 1.5D-01, 5.4D-01, -1.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.212511 15 O pz 400 0.180440 15 O pz 392 0.145638 15 O pz 163 -0.116852 7 C py 279 -0.113845 11 C py 222 0.111860 9 C pz 525 -0.099223 21 H s 221 -0.097855 9 C py 535 0.095143 22 H s 230 0.088100 9 C pz Vector 48 Occ=2.000000D+00 E=-3.131674D-01 MO Center= -1.4D-01, 9.9D-01, -5.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.224433 15 O px 398 0.184478 15 O px 390 0.155717 15 O px 397 0.149330 15 O s 505 0.145828 19 H s 164 -0.119620 7 C pz 222 -0.112344 9 C pz 504 0.108111 19 H s 393 0.106042 15 O s 163 -0.103822 7 C py Vector 49 Occ=2.000000D+00 E=-2.873612D-01 MO Center= -6.1D-01, 1.8D-01, -1.0D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.206147 5 C pz 169 -0.196161 7 C s 164 -0.181359 7 C pz 515 0.150135 20 H s 121 0.137761 5 C pz 430 -0.133698 16 N s 168 -0.127652 7 C pz 396 -0.127334 15 O pz 160 -0.123335 7 C pz 129 0.118326 5 C pz Vector 50 Occ=2.000000D+00 E=-2.677922D-01 MO Center= -9.3D-01, 4.7D-02, -1.2D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.193891 7 C py 525 0.166437 21 H s 124 -0.157651 5 C py 167 0.143251 7 C py 159 0.139979 7 C py 128 -0.136078 5 C py 505 -0.136114 19 H s 524 0.120175 21 H s 394 0.112052 15 O px 120 -0.105517 5 C py Vector 51 Occ=2.000000D+00 E=-2.538647D-01 MO Center= -8.4D-01, 1.3D-01, -1.0D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.194975 5 C px 162 -0.166908 7 C px 127 0.155391 5 C px 147 -0.146690 6 H s 515 -0.147188 20 H s 119 0.133940 5 C px 158 -0.120109 7 C px 166 -0.119324 7 C px 146 -0.113239 6 H s 126 0.109353 5 C s Vector 52 Occ=2.000000D+00 E=-2.351745D-01 MO Center= 1.0D+00, -3.4D-01, 4.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.184631 11 C pz 169 -0.161691 7 C s 251 0.160487 10 C pz 396 -0.143880 15 O pz 284 0.132310 11 C pz 400 -0.132939 15 O pz 255 0.128059 10 C pz 365 -0.124305 14 O px 276 0.121705 11 C pz 369 -0.114602 14 O px Vector 53 Occ=2.000000D+00 E=-2.150051D-01 MO Center= 1.9D+00, 4.3D-01, 7.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.228146 13 O px 340 0.202886 13 O px 332 0.160460 13 O px 365 0.148661 14 O px 337 -0.147897 13 O py 341 -0.140473 13 O py 367 0.140489 14 O pz 369 0.134608 14 O px 371 0.117987 14 O pz 452 -0.106215 17 O px Vector 54 Occ=2.000000D+00 E=-2.128736D-01 MO Center= 3.1D+00, -1.4D-01, 1.1D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.319764 10 C px 338 -0.241180 13 O pz 314 -0.233515 12 N s 342 -0.226187 13 O pz 366 0.193320 14 O py 337 -0.182964 13 O py 365 -0.183230 14 O px 370 0.170110 14 O py 369 -0.168160 14 O px 334 -0.166270 13 O pz Vector 55 Occ=2.000000D+00 E=-1.998347D-01 MO Center= -4.6D-01, 2.1D+00, 3.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.316804 16 N s 482 0.218656 18 O py 452 -0.205242 17 O px 486 0.204709 18 O py 456 -0.194191 17 O px 459 -0.153422 17 O s 478 0.153551 18 O py 200 -0.149524 8 C py 314 -0.148752 12 N s 453 0.144539 17 O py Vector 56 Occ=2.000000D+00 E=-1.967777D-01 MO Center= -9.2D-01, -1.9D+00, -2.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.235814 2 N s 66 -0.236348 3 O py 70 -0.223085 3 O py 8 -0.189419 1 O py 62 -0.166282 3 O py 12 -0.165230 1 O py 4 -0.134660 1 O py 7 -0.132341 1 O px 11 -0.132033 1 O px 365 -0.125797 14 O px Vector 57 Occ=2.000000D+00 E=-1.962489D-01 MO Center= -1.5D+00, 1.6D+00, -5.7D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.269178 17 O pz 458 0.255513 17 O pz 483 -0.234794 18 O pz 487 -0.214943 18 O pz 450 0.185659 17 O pz 479 -0.161810 18 O pz 453 -0.115847 17 O py 66 -0.111496 3 O py 70 -0.104125 3 O py 457 -0.104196 17 O py Vector 58 Occ=2.000000D+00 E=-1.944884D-01 MO Center= 1.3D+00, -7.8D-01, 4.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 0.212667 14 O px 369 0.206318 14 O px 338 -0.177277 13 O pz 67 -0.168939 3 O pz 342 -0.157905 13 O pz 71 -0.155837 3 O pz 43 0.152660 2 N s 340 -0.148263 13 O px 361 0.146729 14 O px 336 -0.141258 13 O px Vector 59 Occ=2.000000D+00 E=-1.899972D-01 MO Center= -3.7D-01, -2.3D+00, -1.7D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.264329 1 O pz 13 0.244046 1 O pz 67 -0.230303 3 O pz 71 -0.212003 3 O pz 5 0.182105 1 O pz 63 -0.158558 3 O pz 365 -0.129647 14 O px 369 -0.125796 14 O px 338 0.101044 13 O pz 7 -0.099250 1 O px Vector 60 Occ=2.000000D+00 E=-1.763816D-01 MO Center= -1.5D+00, 2.1D+00, 1.1D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.310788 18 O py 486 0.295344 18 O py 452 0.243829 17 O px 456 0.223506 17 O px 478 0.216173 18 O py 488 -0.178090 18 O s 448 0.169251 17 O px 431 -0.156030 16 N px 132 -0.147348 5 C py 430 0.132539 16 N s Vector 61 Occ=2.000000D+00 E=-1.712934D-01 MO Center= -1.3D+00, -2.8D+00, -5.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.296469 3 O py 70 0.283990 3 O py 7 -0.264747 1 O px 11 -0.241330 1 O px 62 0.206018 3 O py 3 -0.185704 1 O px 72 0.181088 3 O s 44 0.174508 2 N px 14 -0.139549 1 O s 12 -0.124724 1 O py Vector 62 Occ=2.000000D+00 E=-1.558406D-01 MO Center= -3.3D-01, 7.4D-01, 9.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.198530 8 C pz 396 -0.184456 15 O pz 400 -0.180513 15 O pz 197 0.173678 8 C pz 201 0.148246 8 C pz 189 0.130723 8 C pz 392 -0.126430 15 O pz 483 -0.126228 18 O pz 96 -0.124193 4 C pz 222 0.123512 9 C pz Vector 63 Occ=2.000000D+00 E=-1.000518D-01 MO Center= -1.0D-01, -1.5D-01, -3.5D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 -0.200955 10 C pz 100 0.195936 4 C pz 255 -0.189805 10 C pz 96 0.185294 4 C pz 197 0.152837 8 C pz 193 0.150851 8 C pz 247 -0.131295 10 C pz 92 0.121434 4 C pz 487 -0.113824 18 O pz 483 -0.111336 18 O pz Vector 64 Occ=0.000000D+00 E= 8.086115D-03 MO Center= -5.5D-01, -4.4D-01, -7.3D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 0.225138 12 N s 288 -0.215378 11 C pz 42 0.208153 2 N pz 507 0.204081 19 H s 284 -0.198776 11 C pz 226 0.194403 9 C pz 38 0.186326 2 N pz 429 -0.180639 16 N pz 280 -0.169626 11 C pz 222 0.164984 9 C pz Vector 65 Occ=0.000000D+00 E= 1.674269D-02 MO Center= 2.0D+00, -2.8D-02, 8.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 312 0.252169 12 N py 313 0.252098 12 N pz 537 0.239139 22 H s 317 0.233934 12 N pz 199 0.230877 8 C px 308 0.223578 12 N py 131 -0.210592 5 C px 287 0.207439 11 C py 309 0.204752 12 N pz 341 -0.185016 13 O py Vector 66 Occ=0.000000D+00 E= 6.264123D-02 MO Center= -2.0D-01, -2.9D-02, -1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.679113 7 C s 527 -0.523761 21 H s 507 -0.488830 19 H s 130 -0.462053 5 C s 149 0.349330 6 H s 259 -0.332840 10 C pz 433 -0.293196 16 N pz 131 0.291367 5 C px 165 0.276731 7 C s 429 -0.242622 16 N pz Vector 67 Occ=0.000000D+00 E= 9.028122D-02 MO Center= -4.5D-01, -7.5D-03, -2.6D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.885362 7 C s 133 4.519138 5 C pz 130 -4.104591 5 C s 517 -2.572781 20 H s 102 2.047089 4 C px 172 2.034380 7 C pz 199 1.938426 8 C px 43 1.787726 2 N s 430 1.754607 16 N s 131 -1.550503 5 C px Vector 68 Occ=0.000000D+00 E= 1.077751D-01 MO Center= 1.9D-01, -2.1D-01, -4.2D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.020935 7 C s 130 -4.075830 5 C s 537 3.557173 22 H s 133 2.546439 5 C pz 287 2.483669 11 C py 257 2.096602 10 C px 286 -1.883704 11 C px 527 -1.843233 21 H s 103 -1.731064 4 C py 285 -1.730667 11 C s Vector 69 Occ=0.000000D+00 E= 1.112519D-01 MO Center= 6.3D-01, 4.0D-01, 2.9D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.112401 22 H s 287 4.387862 11 C py 229 3.277574 9 C py 547 -2.694373 23 H s 131 -2.382927 5 C px 286 -2.289934 11 C px 430 1.966663 16 N s 103 -1.951761 4 C py 149 -1.893890 6 H s 258 -1.743856 10 C py Vector 70 Occ=0.000000D+00 E= 1.158856D-01 MO Center= -1.8D+00, -4.5D-02, -1.1D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.630171 6 H s 169 3.636398 7 C s 130 -3.035533 5 C s 131 2.919798 5 C px 517 -2.858425 20 H s 507 1.751945 19 H s 430 1.646748 16 N s 256 -1.505974 10 C s 198 -1.436647 8 C s 285 -1.342555 11 C s Vector 71 Occ=0.000000D+00 E= 1.291245D-01 MO Center= -4.8D-01, -4.3D-01, -2.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 1.702589 16 N s 43 1.657460 2 N s 527 1.555091 21 H s 104 1.389271 4 C pz 199 1.258870 8 C px 517 -1.157533 20 H s 130 -1.039856 5 C s 103 1.004185 4 C py 286 0.821757 11 C px 169 0.804448 7 C s Vector 72 Occ=0.000000D+00 E= 1.329659D-01 MO Center= -3.0D-01, -1.2D-01, -1.0D+00, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 4.465229 5 C px 527 -4.319780 21 H s 517 4.182678 20 H s 537 -3.914308 22 H s 43 -3.244561 2 N s 149 3.181323 6 H s 170 -2.515875 7 C px 430 -2.410821 16 N s 103 -2.356117 4 C py 286 2.293820 11 C px Vector 73 Occ=0.000000D+00 E= 1.346642D-01 MO Center= -1.4D+00, 3.4D-01, -2.2D+00, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 5.261199 19 H s 527 -2.773136 21 H s 547 2.151169 23 H s 149 -1.985106 6 H s 517 -1.910674 20 H s 171 1.875730 7 C py 131 -1.805610 5 C px 200 -1.730543 8 C py 169 -1.255803 7 C s 229 -1.063369 9 C py Vector 74 Occ=0.000000D+00 E= 1.501177D-01 MO Center= 1.2D+00, -2.3D-01, 2.8D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.589803 10 C px 314 -7.330106 12 N s 102 6.358900 4 C px 199 6.292456 8 C px 43 5.406281 2 N s 430 4.973737 16 N s 103 4.527963 4 C py 169 4.184252 7 C s 259 3.660350 10 C pz 228 -3.451838 9 C px Vector 75 Occ=0.000000D+00 E= 1.585023D-01 MO Center= -8.5D-01, 4.1D-01, 7.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.339121 16 N s 43 5.708505 2 N s 130 -5.257281 5 C s 169 3.531223 7 C s 149 3.463532 6 H s 517 3.147686 20 H s 199 3.095942 8 C px 102 2.936295 4 C px 256 -2.903435 10 C s 101 -2.820355 4 C s Vector 76 Occ=0.000000D+00 E= 1.629945D-01 MO Center= -4.3D-01, -5.6D-02, -2.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.651326 7 C s 133 13.038243 5 C pz 130 -12.387090 5 C s 172 8.692200 7 C pz 199 7.765396 8 C px 102 7.365860 4 C px 430 7.006182 16 N s 131 -5.627987 5 C px 43 5.519251 2 N s 198 -4.686377 8 C s Vector 77 Occ=0.000000D+00 E= 1.703089D-01 MO Center= 3.6D-02, -5.6D-02, -8.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 5.053551 5 C py 169 -4.232845 7 C s 171 -3.436741 7 C py 527 2.801353 21 H s 314 -2.676874 12 N s 130 2.215896 5 C s 14 1.893959 1 O s 432 1.866468 16 N py 200 -1.854152 8 C py 257 1.861747 10 C px Vector 78 Occ=0.000000D+00 E= 1.740654D-01 MO Center= -8.0D-01, 1.1D-02, -7.0D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.077251 8 C py 430 -6.306267 16 N s 103 6.130189 4 C py 43 5.313251 2 N s 527 -4.137201 21 H s 507 4.098138 19 H s 132 -3.626904 5 C py 171 2.932343 7 C py 199 -2.851698 8 C px 537 2.675601 22 H s Vector 79 Occ=0.000000D+00 E= 1.844537D-01 MO Center= -1.7D-01, -1.5D-01, -6.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.129269 7 C s 133 5.040397 5 C pz 130 -4.783689 5 C s 102 3.403878 4 C px 171 -2.760573 7 C py 507 -2.770324 19 H s 132 2.326036 5 C py 259 -2.172620 10 C pz 230 2.006235 9 C pz 14 1.944786 1 O s Vector 80 Occ=0.000000D+00 E= 1.858929D-01 MO Center= 7.3D-01, 1.8D-01, 2.7D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 6.076113 7 C s 130 -5.221503 5 C s 430 4.853142 16 N s 199 3.854924 8 C px 43 3.418542 2 N s 537 3.399276 22 H s 229 3.265660 9 C py 256 -3.225266 10 C s 198 -3.118672 8 C s 343 3.011850 13 O s Vector 81 Occ=0.000000D+00 E= 1.974940D-01 MO Center= 1.1D+00, -4.7D-02, 2.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.263837 7 C s 287 -5.049598 11 C py 133 4.696798 5 C pz 43 4.525008 2 N s 537 -4.081229 22 H s 199 3.836183 8 C px 102 3.746574 4 C px 130 -3.684899 5 C s 229 -3.468537 9 C py 343 3.451576 13 O s Vector 82 Occ=0.000000D+00 E= 2.013133D-01 MO Center= 1.3D-01, 4.2D-01, 1.3D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.085348 12 N s 43 5.786852 2 N s 132 4.577478 5 C py 257 -4.104598 10 C px 228 3.787841 9 C px 230 3.454682 9 C pz 229 3.410380 9 C py 201 -3.038650 8 C pz 547 -2.648860 23 H s 169 -2.452035 7 C s Vector 83 Occ=0.000000D+00 E= 2.060340D-01 MO Center= 3.1D-01, -4.9D-01, 1.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.083270 7 C s 257 -5.305257 10 C px 287 -4.879265 11 C py 286 4.833447 11 C px 537 -4.741853 22 H s 43 4.330733 2 N s 314 4.297426 12 N s 259 -3.286461 10 C pz 230 2.857549 9 C pz 132 -2.662318 5 C py Vector 84 Occ=0.000000D+00 E= 2.088930D-01 MO Center= -2.6D-01, -5.0D-01, -3.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.421688 7 C s 314 9.476125 12 N s 257 -8.453728 10 C px 133 4.806937 5 C pz 228 4.413371 9 C px 130 -4.270278 5 C s 517 -3.542524 20 H s 372 -3.169822 14 O s 286 2.698102 11 C px 131 -2.594531 5 C px Vector 85 Occ=0.000000D+00 E= 2.141258D-01 MO Center= 7.5D-01, -7.4D-01, -1.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.141654 7 C s 287 5.945111 11 C py 537 5.253637 22 H s 199 5.181129 8 C px 130 -4.514034 5 C s 133 4.349907 5 C pz 286 -4.054501 11 C px 131 -3.801535 5 C px 372 -3.705759 14 O s 228 -3.428926 9 C px Vector 86 Occ=0.000000D+00 E= 2.178044D-01 MO Center= -7.8D-01, -7.1D-01, -8.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.632860 7 C s 133 4.613013 5 C pz 286 -4.514679 11 C px 149 -3.319391 6 H s 102 3.266154 4 C px 131 -2.979809 5 C px 527 -2.879100 21 H s 287 2.575430 11 C py 372 -2.536278 14 O s 537 2.475498 22 H s Vector 87 Occ=0.000000D+00 E= 2.258158D-01 MO Center= -8.5D-01, 5.4D-01, -2.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.796243 7 C s 130 -11.314801 5 C s 172 5.884594 7 C pz 131 5.722947 5 C px 201 5.291903 8 C pz 149 5.120286 6 H s 198 -4.991296 8 C s 101 -4.578829 4 C s 102 4.266060 4 C px 133 4.095826 5 C pz Vector 88 Occ=0.000000D+00 E= 2.263305D-01 MO Center= -7.2D-01, -1.6D-01, -5.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.158522 7 C s 131 4.635763 5 C px 149 4.215632 6 H s 286 3.957637 11 C px 43 3.872813 2 N s 537 -3.818763 22 H s 104 3.244127 4 C pz 257 -3.029049 10 C px 507 -2.808205 19 H s 430 2.713536 16 N s Vector 89 Occ=0.000000D+00 E= 2.374543D-01 MO Center= 3.6D-01, 2.9D-02, 4.0D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.967597 7 C s 259 7.147505 10 C pz 229 -7.079232 9 C py 102 5.822383 4 C px 43 5.791223 2 N s 103 5.478677 4 C py 200 5.345129 8 C py 314 -5.213037 12 N s 372 4.943065 14 O s 287 -4.493499 11 C py Vector 90 Occ=0.000000D+00 E= 2.397558D-01 MO Center= 3.5D-01, -4.0D-01, 4.2D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 201 6.302527 8 C pz 230 -5.396871 9 C pz 169 -4.574093 7 C s 200 -4.357586 8 C py 343 3.839163 13 O s 488 3.752613 18 O s 372 -3.662561 14 O s 537 -3.442713 22 H s 104 -3.333957 4 C pz 257 2.979368 10 C px Vector 91 Occ=0.000000D+00 E= 2.468609D-01 MO Center= -8.9D-01, 2.2D-01, -1.7D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 9.610307 5 C px 169 9.534651 7 C s 430 -8.069192 16 N s 517 7.860021 20 H s 170 -7.278934 7 C px 43 -6.892466 2 N s 507 -6.751487 19 H s 200 6.685758 8 C py 133 5.136874 5 C pz 103 -4.051289 4 C py Vector 92 Occ=0.000000D+00 E= 2.474982D-01 MO Center= 4.1D-01, 1.0D-01, -1.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.624483 7 C s 314 7.191971 12 N s 43 6.233483 2 N s 343 -5.166208 13 O s 130 -4.673570 5 C s 287 -4.612651 11 C py 229 -4.572597 9 C py 72 -4.434637 3 O s 102 3.671600 4 C px 258 3.362359 10 C py Vector 93 Occ=0.000000D+00 E= 2.511746D-01 MO Center= -5.3D-01, -2.9D-01, -5.7D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.987332 7 C s 130 -7.315857 5 C s 133 7.040173 5 C pz 430 -6.461944 16 N s 200 6.000257 8 C py 14 -5.780633 1 O s 43 5.787233 2 N s 527 5.759812 21 H s 259 -5.531019 10 C pz 314 5.456394 12 N s Vector 94 Occ=0.000000D+00 E= 2.527689D-01 MO Center= -1.7D-01, 8.8D-01, -4.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 8.574475 8 C px 430 6.216566 16 N s 131 -5.862360 5 C px 527 5.714101 21 H s 229 5.625403 9 C py 169 5.515073 7 C s 170 5.448295 7 C px 517 -5.354814 20 H s 287 4.872246 11 C py 200 -4.154315 8 C py Vector 95 Occ=0.000000D+00 E= 2.563695D-01 MO Center= 1.3D-01, -1.8D-01, -7.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.450104 7 C s 133 10.921391 5 C pz 257 10.536553 10 C px 314 -9.271903 12 N s 288 5.291328 11 C pz 230 5.229869 9 C pz 102 5.000189 4 C px 199 4.980660 8 C px 149 4.767946 6 H s 104 -4.666085 4 C pz Vector 96 Occ=0.000000D+00 E= 2.591427D-01 MO Center= -1.5D-01, 9.0D-01, -5.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 12.108282 12 N s 257 -9.359286 10 C px 228 7.460682 9 C px 430 7.474822 16 N s 169 7.247269 7 C s 43 -6.573219 2 N s 459 -6.300977 17 O s 131 5.217081 5 C px 507 5.093161 19 H s 103 -4.796065 4 C py Vector 97 Occ=0.000000D+00 E= 2.612765D-01 MO Center= 3.2D-01, -2.5D-01, -2.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 7.236674 8 C px 228 -7.133316 9 C px 200 -5.503719 8 C py 431 -5.525148 16 N px 537 -5.249832 22 H s 488 -5.057299 18 O s 459 4.509342 17 O s 257 4.131054 10 C px 103 -4.040227 4 C py 430 2.988976 16 N s Vector 98 Occ=0.000000D+00 E= 2.699426D-01 MO Center= -3.6D-01, -4.1D-01, -2.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.177034 7 C s 130 -11.527926 5 C s 133 9.898723 5 C pz 172 8.660938 7 C pz 286 7.688619 11 C px 228 6.865446 9 C px 257 -6.191655 10 C px 198 -5.020576 8 C s 287 5.039908 11 C py 101 -4.729246 4 C s Vector 99 Occ=0.000000D+00 E= 2.817821D-01 MO Center= -7.1D-01, 1.4D-01, -1.2D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.843590 16 N s 200 -10.934278 8 C py 43 -10.754775 2 N s 103 -10.491808 4 C py 199 7.902521 8 C px 14 6.236521 1 O s 169 5.448186 7 C s 132 5.239341 5 C py 488 -4.820482 18 O s 45 4.236862 2 N py Vector 100 Occ=0.000000D+00 E= 2.855360D-01 MO Center= -4.7D-01, 1.1D-02, -1.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 11.958733 16 N s 43 8.804188 2 N s 459 -6.755798 17 O s 200 -6.254393 8 C py 131 5.913966 5 C px 256 -5.285725 10 C s 14 -4.942340 1 O s 286 4.872234 11 C px 149 4.840239 6 H s 133 4.728697 5 C pz Vector 101 Occ=0.000000D+00 E= 2.879941D-01 MO Center= -9.1D-01, 9.1D-02, -4.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.913456 7 C s 133 11.474752 5 C pz 43 -9.525735 2 N s 430 9.000789 16 N s 72 7.815029 3 O s 459 -7.263641 17 O s 103 -7.015637 4 C py 44 6.590347 2 N px 172 5.852738 7 C pz 130 -5.692158 5 C s Vector 102 Occ=0.000000D+00 E= 2.910588D-01 MO Center= 6.6D-01, -1.4D-01, 1.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 27.410039 7 C s 257 23.764306 10 C px 314 -18.688684 12 N s 43 16.816663 2 N s 102 16.288353 4 C px 199 13.525120 8 C px 430 13.015574 16 N s 130 -11.474109 5 C s 133 10.276019 5 C pz 286 -8.979097 11 C px Vector 103 Occ=0.000000D+00 E= 2.950773D-01 MO Center= -4.6D-01, -5.6D-01, -6.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 33.280551 7 C s 43 21.173997 2 N s 130 -18.007630 5 C s 133 12.823038 5 C pz 430 11.400663 16 N s 103 10.769243 4 C py 102 10.323673 4 C px 132 -9.969520 5 C py 199 8.997033 8 C px 172 8.829929 7 C pz Vector 104 Occ=0.000000D+00 E= 2.952830D-01 MO Center= -5.3D-01, -2.6D-01, -7.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.660855 7 C s 133 8.871185 5 C pz 103 -7.456396 4 C py 130 -7.454818 5 C s 14 6.286380 1 O s 199 5.828366 8 C px 44 -5.217640 2 N px 43 -4.938492 2 N s 45 4.796725 2 N py 259 -4.607206 10 C pz Vector 105 Occ=0.000000D+00 E= 2.986794D-01 MO Center= -2.5D-01, 1.8D-01, -5.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.553972 7 C s 133 15.707273 5 C pz 314 12.542131 12 N s 130 -10.184737 5 C s 257 -8.424826 10 C px 259 -7.883461 10 C pz 104 -6.255587 4 C pz 230 5.839697 9 C pz 200 5.608988 8 C py 288 5.466012 11 C pz Vector 106 Occ=0.000000D+00 E= 3.012224D-01 MO Center= -5.0D-01, -1.3D+00, -4.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.895449 7 C s 133 9.211386 5 C pz 430 -8.559823 16 N s 44 -7.411526 2 N px 72 -5.735224 3 O s 132 5.251740 5 C py 14 4.979651 1 O s 103 -4.074609 4 C py 488 3.957121 18 O s 102 3.875034 4 C px Vector 107 Occ=0.000000D+00 E= 3.095125D-01 MO Center= 6.4D-01, -9.9D-02, 1.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 16.139261 12 N s 430 -14.496484 16 N s 257 -13.006836 10 C px 199 -9.326080 8 C px 200 9.196461 8 C py 43 -7.485848 2 N s 229 -7.448637 9 C py 103 -6.194195 4 C py 488 5.834060 18 O s 259 -5.433991 10 C pz Vector 108 Occ=0.000000D+00 E= 3.152012D-01 MO Center= 8.6D-01, -3.4D-01, 6.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.572687 10 C px 43 5.486819 2 N s 314 -5.147656 12 N s 286 -4.757964 11 C px 430 -4.489596 16 N s 103 3.717286 4 C py 488 3.677919 18 O s 537 3.344534 22 H s 459 -2.385187 17 O s 169 -2.346117 7 C s Vector 109 Occ=0.000000D+00 E= 3.250104D-01 MO Center= -3.6D-01, 6.2D-01, 1.4D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 14.321707 16 N s 459 -9.155526 17 O s 43 8.934888 2 N s 200 -8.195342 8 C py 102 7.279254 4 C px 132 7.183086 5 C py 131 -7.122252 5 C px 431 6.318689 16 N px 104 4.833770 4 C pz 228 4.194636 9 C px Vector 110 Occ=0.000000D+00 E= 3.263174D-01 MO Center= -7.1D-01, -2.1D-02, -4.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 11.351506 16 N s 200 -10.350700 8 C py 43 -9.837942 2 N s 103 -8.819787 4 C py 132 7.579894 5 C py 199 4.780691 8 C px 459 -4.612478 17 O s 258 -4.187519 10 C py 14 4.138163 1 O s 171 -3.678554 7 C py Vector 111 Occ=0.000000D+00 E= 3.310053D-01 MO Center= -9.2D-03, 1.6D-01, 2.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.103995 7 C s 43 17.025973 2 N s 130 -11.938213 5 C s 102 9.531680 4 C px 133 9.431750 5 C pz 314 7.463559 12 N s 199 6.670521 8 C px 72 -6.496713 3 O s 256 -5.597352 10 C s 172 5.387281 7 C pz Vector 112 Occ=0.000000D+00 E= 3.394896D-01 MO Center= -5.5D-01, 5.1D-02, -2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.366370 7 C s 430 17.776976 16 N s 133 13.314237 5 C pz 130 -12.957846 5 C s 199 12.318471 8 C px 172 7.690024 7 C pz 132 -6.537333 5 C py 198 -5.217586 8 C s 285 -5.235542 11 C s 101 -5.067865 4 C s Vector 113 Occ=0.000000D+00 E= 3.448470D-01 MO Center= -4.8D-01, 6.3D-01, -9.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 11.746718 16 N s 169 5.639781 7 C s 133 4.494487 5 C pz 200 -4.201679 8 C py 194 -4.156432 8 C s 459 -3.884347 17 O s 103 -3.129013 4 C py 431 3.006675 16 N px 104 -2.901607 4 C pz 228 2.597532 9 C px Vector 114 Occ=0.000000D+00 E= 3.530265D-01 MO Center= 4.2D-01, -3.1D-01, 2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.604235 2 N s 169 8.202378 7 C s 314 -5.595859 12 N s 316 4.993972 12 N py 103 4.395360 4 C py 372 4.412539 14 O s 286 4.187110 11 C px 130 -4.143996 5 C s 488 3.917217 18 O s 14 -3.746595 1 O s Vector 115 Occ=0.000000D+00 E= 3.545745D-01 MO Center= 5.5D-01, -1.3D-01, 1.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.742467 7 C s 133 11.972376 5 C pz 130 -8.161374 5 C s 228 7.273436 9 C px 316 -6.626428 12 N py 102 6.516561 4 C px 43 5.683525 2 N s 200 5.008505 8 C py 343 4.521024 13 O s 257 -4.248018 10 C px Vector 116 Occ=0.000000D+00 E= 3.593343D-01 MO Center= -3.0D-01, 3.0D-01, 3.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 5.949517 5 C py 431 5.917739 16 N px 488 5.665969 18 O s 459 -4.918644 17 O s 432 4.449884 16 N py 286 3.856827 11 C px 199 -3.743090 8 C px 104 -3.428524 4 C pz 433 3.299787 16 N pz 228 3.241336 9 C px Vector 117 Occ=0.000000D+00 E= 3.630884D-01 MO Center= -9.5D-02, -4.6D-01, 2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 13.325727 10 C px 287 -8.361631 11 C py 199 6.896005 8 C px 286 -6.779342 11 C px 228 -6.743768 9 C px 102 6.213155 4 C px 44 -5.941481 2 N px 200 -5.110746 8 C py 149 4.937513 6 H s 72 -4.530813 3 O s Vector 118 Occ=0.000000D+00 E= 3.681516D-01 MO Center= 4.8D-02, -3.5D-01, -1.4D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.277337 16 N s 132 -12.111485 5 C py 199 8.369352 8 C px 287 8.198643 11 C py 488 -8.176096 18 O s 169 7.631455 7 C s 44 7.346123 2 N px 201 6.865133 8 C pz 43 -6.567482 2 N s 431 -6.245921 16 N px Vector 119 Occ=0.000000D+00 E= 3.762737D-01 MO Center= -6.0D-01, 1.5D-01, -1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.049144 2 N s 103 8.587195 4 C py 229 -7.586486 9 C py 258 6.130444 10 C py 104 5.981295 4 C pz 430 5.740686 16 N s 287 -5.387037 11 C py 102 4.620946 4 C px 230 -4.255597 9 C pz 130 -4.109210 5 C s Vector 120 Occ=0.000000D+00 E= 3.823810D-01 MO Center= -1.3D-01, -2.5D-01, 4.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -6.518701 16 N s 43 6.012236 2 N s 257 5.753008 10 C px 169 5.581521 7 C s 102 5.547027 4 C px 201 5.401759 8 C pz 314 -4.412030 12 N s 287 -4.351348 11 C py 258 4.319243 10 C py 230 -3.837598 9 C pz Vector 121 Occ=0.000000D+00 E= 3.842490D-01 MO Center= 1.6D-01, -1.5D-03, -3.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.229930 7 C s 286 -8.862221 11 C px 257 8.711402 10 C px 102 5.500531 4 C px 104 5.083262 4 C pz 130 -4.964024 5 C s 430 -4.854963 16 N s 288 -4.525987 11 C pz 537 4.261608 22 H s 223 4.181957 9 C s Vector 122 Occ=0.000000D+00 E= 3.882086D-01 MO Center= 2.8D-01, -4.2D-01, 1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 11.957768 12 N s 102 10.234596 4 C px 43 10.179251 2 N s 44 -9.917585 2 N px 130 -9.340031 5 C s 132 8.993060 5 C py 286 -8.315111 11 C px 72 -7.656855 3 O s 169 7.587116 7 C s 229 7.248438 9 C py Vector 123 Occ=0.000000D+00 E= 3.927578D-01 MO Center= 1.6D-02, 1.4D-02, 7.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 8.315548 5 C px 317 -6.034728 12 N pz 314 4.690619 12 N s 430 4.591485 16 N s 149 4.546249 6 H s 343 -4.265742 13 O s 102 -3.607631 4 C px 256 -3.349440 10 C s 257 -3.273741 10 C px 132 -3.244177 5 C py Vector 124 Occ=0.000000D+00 E= 4.022095D-01 MO Center= 1.6D-01, -6.8D-01, -5.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.628343 7 C s 314 9.011536 12 N s 132 -7.290304 5 C py 133 5.886285 5 C pz 257 -5.772316 10 C px 130 -4.532432 5 C s 287 -4.399711 11 C py 200 4.213492 8 C py 103 3.360964 4 C py 286 3.237234 11 C px Vector 125 Occ=0.000000D+00 E= 4.039084D-01 MO Center= -5.3D-01, 1.7D-01, 3.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 8.411089 5 C px 44 6.067944 2 N px 259 6.063459 10 C pz 230 -5.817474 9 C pz 72 5.153587 3 O s 430 -4.875898 16 N s 102 -4.304781 4 C px 149 3.826052 6 H s 257 3.736072 10 C px 201 3.429585 8 C pz Vector 126 Occ=0.000000D+00 E= 4.067150D-01 MO Center= -3.0D-01, 1.1D+00, 7.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.086251 2 N s 314 8.185194 12 N s 132 7.931918 5 C py 431 -7.115295 16 N px 169 6.344546 7 C s 488 -5.931951 18 O s 200 -5.879434 8 C py 229 5.805893 9 C py 316 5.795218 12 N py 343 -5.318864 13 O s Vector 127 Occ=0.000000D+00 E= 4.102234D-01 MO Center= 4.4D-01, 7.7D-01, 2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.425295 7 C s 133 8.615523 5 C pz 229 -5.801050 9 C py 314 -5.727576 12 N s 104 -5.633879 4 C pz 201 -5.165929 8 C pz 430 -4.856762 16 N s 401 4.155816 15 O s 200 3.891827 8 C py 170 -3.860735 7 C px Vector 128 Occ=0.000000D+00 E= 4.133196D-01 MO Center= -4.6D-01, 4.4D-01, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.934589 7 C s 286 6.896279 11 C px 257 -4.515941 10 C px 546 3.943206 23 H s 102 -3.496131 4 C px 401 -3.249815 15 O s 537 -3.062483 22 H s 316 2.893555 12 N py 201 2.878803 8 C pz 172 2.797023 7 C pz Vector 129 Occ=0.000000D+00 E= 4.165642D-01 MO Center= 7.4D-01, -4.4D-01, -8.4D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.635395 7 C s 46 4.909537 2 N pz 316 4.412602 12 N py 103 4.035273 4 C py 256 -3.706324 10 C s 200 -3.598615 8 C py 172 3.568788 7 C pz 130 -3.426712 5 C s 14 -3.407792 1 O s 72 3.329009 3 O s Vector 130 Occ=0.000000D+00 E= 4.225711D-01 MO Center= 3.6D-01, 7.9D-02, 6.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.509808 7 C s 130 -9.715840 5 C s 286 9.715479 11 C px 259 -6.835269 10 C pz 317 6.169902 12 N pz 103 -6.067947 4 C py 430 6.090285 16 N s 131 5.268453 5 C px 199 5.239705 8 C px 172 5.187197 7 C pz Vector 131 Occ=0.000000D+00 E= 4.273064D-01 MO Center= -3.9D-01, 7.2D-01, 1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.888882 7 C s 130 -12.981506 5 C s 430 9.899243 16 N s 132 -9.402338 5 C py 199 8.123279 8 C px 102 7.433100 4 C px 432 -7.020397 16 N py 133 6.895334 5 C pz 200 5.943679 8 C py 101 -5.812837 4 C s Vector 132 Occ=0.000000D+00 E= 4.288600D-01 MO Center= 9.2D-01, 3.9D-01, 4.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 9.845364 10 C px 287 -8.585160 11 C py 201 -7.633483 8 C pz 315 -7.127981 12 N px 230 5.488290 9 C pz 258 5.253639 10 C py 430 -4.922089 16 N s 314 4.834939 12 N s 228 -4.736622 9 C px 103 4.606679 4 C py Vector 133 Occ=0.000000D+00 E= 4.314550D-01 MO Center= 9.2D-02, 6.4D-01, -4.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.727039 7 C s 228 11.497542 9 C px 257 -7.929607 10 C px 199 -7.163634 8 C px 130 -6.136743 5 C s 165 4.405462 7 C s 431 4.126482 16 N px 229 -3.994941 9 C py 201 3.939303 8 C pz 517 -3.814053 20 H s Vector 134 Occ=0.000000D+00 E= 4.353606D-01 MO Center= -2.6D-01, 4.1D-01, 8.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.632570 7 C s 201 -9.065428 8 C pz 133 8.245643 5 C pz 199 7.495072 8 C px 200 7.416065 8 C py 131 -7.266141 5 C px 130 -6.436233 5 C s 102 6.100928 4 C px 43 5.705902 2 N s 433 5.302716 16 N pz Vector 135 Occ=0.000000D+00 E= 4.402012D-01 MO Center= 5.3D-01, 2.3D-02, -1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 22.057458 10 C px 199 15.022622 8 C px 228 -14.217255 9 C px 102 13.099978 4 C px 286 -11.401231 11 C px 314 -9.240971 12 N s 230 -8.620072 9 C pz 259 8.305601 10 C pz 131 -8.184987 5 C px 44 -7.939159 2 N px Vector 136 Occ=0.000000D+00 E= 4.416407D-01 MO Center= 2.7D-01, -2.4D-01, 7.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 11.805492 11 C px 102 -10.687218 4 C px 257 -8.718315 10 C px 169 -8.579364 7 C s 44 7.204044 2 N px 103 -6.604216 4 C py 315 4.994899 12 N px 104 -4.922875 4 C pz 229 -4.550304 9 C py 537 -4.504349 22 H s Vector 137 Occ=0.000000D+00 E= 4.486428D-01 MO Center= 1.6D-01, 2.9D-01, 4.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 259 7.364381 10 C pz 546 -7.300681 23 H s 401 7.097612 15 O s 316 6.177641 12 N py 104 5.581943 4 C pz 229 -5.042014 9 C py 288 -4.897660 11 C pz 131 4.840296 5 C px 199 -4.832113 8 C px 46 -4.085926 2 N pz Vector 138 Occ=0.000000D+00 E= 4.502709D-01 MO Center= -1.4D-01, -1.7D-03, -7.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.748855 7 C s 200 -6.621322 8 C py 133 6.425590 5 C pz 432 6.423824 16 N py 132 6.159723 5 C py 433 4.209851 16 N pz 256 -3.876690 10 C s 14 -3.839377 1 O s 172 3.856584 7 C pz 258 -3.762716 10 C py Vector 139 Occ=0.000000D+00 E= 4.522935D-01 MO Center= 8.3D-01, 2.9D-01, 2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.516768 7 C s 257 -12.425630 10 C px 200 11.244042 8 C py 130 -9.155825 5 C s 287 7.949740 11 C py 228 7.343023 9 C px 286 7.161542 11 C px 133 6.963253 5 C pz 430 -6.834103 16 N s 259 -6.771343 10 C pz Vector 140 Occ=0.000000D+00 E= 4.607337D-01 MO Center= 2.1D-01, -1.3D+00, 2.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 10.068077 4 C pz 169 -9.388068 7 C s 258 8.380401 10 C py 46 -6.875687 2 N pz 199 -6.313526 8 C px 228 6.028314 9 C px 259 -5.149430 10 C pz 316 -5.142913 12 N py 431 4.887730 16 N px 287 -4.824616 11 C py Vector 141 Occ=0.000000D+00 E= 4.633299D-01 MO Center= 4.5D-02, -3.6D-01, 5.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.582014 5 C py 287 9.975637 11 C py 103 -9.569976 4 C py 401 8.517212 15 O s 169 7.906014 7 C s 257 -7.157796 10 C px 200 -6.995579 8 C py 228 6.815723 9 C px 546 -6.588360 23 H s 258 -6.142088 10 C py Vector 142 Occ=0.000000D+00 E= 4.710629D-01 MO Center= 5.5D-01, -4.6D-01, 2.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.179323 4 C s 43 6.735238 2 N s 431 5.854889 16 N px 258 5.160609 10 C py 130 -4.938929 5 C s 228 4.744094 9 C px 102 4.535675 4 C px 133 4.470024 5 C pz 488 4.182893 18 O s 169 4.029588 7 C s Vector 143 Occ=0.000000D+00 E= 4.724402D-01 MO Center= 4.9D-01, 2.5D-02, 3.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 9.098010 11 C px 316 8.886913 12 N py 372 8.295548 14 O s 104 -7.874967 4 C pz 131 7.669288 5 C px 133 7.110658 5 C pz 257 -6.905377 10 C px 401 -6.583024 15 O s 343 -6.421026 13 O s 44 6.135317 2 N px Vector 144 Occ=0.000000D+00 E= 4.765084D-01 MO Center= -1.8D-01, -3.7D-01, -5.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 10.346685 5 C py 14 7.873165 1 O s 169 -7.413871 7 C s 200 -7.404463 8 C py 45 7.176854 2 N py 44 -7.082219 2 N px 228 -7.017525 9 C px 43 -6.565738 2 N s 431 -6.138642 16 N px 287 -5.393704 11 C py Vector 145 Occ=0.000000D+00 E= 4.850944D-01 MO Center= -7.4D-01, -1.6D-01, -4.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.662561 16 N s 199 9.638806 8 C px 132 -8.169803 5 C py 257 8.090927 10 C px 401 7.264639 15 O s 431 -7.192708 16 N px 488 -6.261443 18 O s 546 -5.944197 23 H s 228 -5.479022 9 C px 432 5.123498 16 N py Vector 146 Occ=0.000000D+00 E= 4.975966D-01 MO Center= 8.4D-01, 1.6D-01, 3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.986120 7 C s 314 20.625717 12 N s 130 -13.716110 5 C s 133 11.907405 5 C pz 430 9.713965 16 N s 372 -9.441923 14 O s 343 -9.048815 13 O s 43 8.160747 2 N s 102 6.519467 4 C px 257 -6.455324 10 C px Vector 147 Occ=0.000000D+00 E= 5.021500D-01 MO Center= -4.6D-01, -5.0D-02, -1.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 8.425036 8 C py 314 8.190172 12 N s 432 -8.008859 16 N py 430 -7.655386 16 N s 459 7.472798 17 O s 229 -5.556292 9 C py 194 -4.951721 8 C s 372 -4.823217 14 O s 343 -4.643343 13 O s 132 -4.394854 5 C py Vector 148 Occ=0.000000D+00 E= 5.096064D-01 MO Center= 2.5D-02, 1.1D-01, 4.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 21.287449 2 N s 257 -12.435169 10 C px 314 11.613040 12 N s 132 9.721112 5 C py 229 9.586594 9 C py 430 7.869499 16 N s 72 -7.535119 3 O s 200 -7.043370 8 C py 14 -6.474727 1 O s 401 -6.398233 15 O s Vector 149 Occ=0.000000D+00 E= 5.151005D-01 MO Center= -1.3D-01, 4.3D-02, 9.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.537161 7 C s 43 -14.388995 2 N s 200 -12.038308 8 C py 314 -12.086378 12 N s 133 8.796469 5 C pz 257 8.468666 10 C px 199 7.925369 8 C px 432 7.396936 16 N py 14 6.598100 1 O s 72 6.538926 3 O s Vector 150 Occ=0.000000D+00 E= 5.200898D-01 MO Center= 1.1D+00, -2.2D-01, 6.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 33.933863 12 N s 169 20.293047 7 C s 257 -18.136370 10 C px 372 -12.782386 14 O s 130 -11.784893 5 C s 259 -10.789602 10 C pz 43 -9.531861 2 N s 133 8.583069 5 C pz 315 8.592055 12 N px 343 -7.972334 13 O s Vector 151 Occ=0.000000D+00 E= 5.372145D-01 MO Center= -8.9D-01, 2.8D-01, -1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 13.143831 16 N s 169 9.386380 7 C s 103 8.814807 4 C py 257 8.615968 10 C px 431 -8.070512 16 N px 488 -8.015832 18 O s 199 7.875496 8 C px 102 6.483735 4 C px 401 6.033954 15 O s 259 5.829657 10 C pz Vector 152 Occ=0.000000D+00 E= 5.460839D-01 MO Center= -8.0D-01, -1.4D-01, -1.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 30.067263 2 N s 430 -22.983669 16 N s 169 16.986612 7 C s 14 -12.845809 1 O s 103 12.237647 4 C py 401 11.198185 15 O s 459 11.243230 17 O s 102 11.134023 4 C px 314 -10.385437 12 N s 257 9.627822 10 C px Vector 153 Occ=0.000000D+00 E= 5.548851D-01 MO Center= -1.2D-02, 4.1D-01, -4.8D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 18.313218 12 N s 257 -15.712145 10 C px 169 -12.724019 7 C s 343 -12.331707 13 O s 126 9.788022 5 C s 223 -9.011516 9 C s 102 -7.664918 4 C px 133 -7.679600 5 C pz 252 -7.695318 10 C s 199 -6.605863 8 C px Vector 154 Occ=0.000000D+00 E= 5.606872D-01 MO Center= 4.2D-01, -4.1D-01, -1.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.444276 7 C s 281 9.793054 11 C s 133 6.996744 5 C pz 130 -5.991985 5 C s 343 -5.942327 13 O s 372 5.665607 14 O s 199 4.156221 8 C px 317 -3.943383 12 N pz 14 3.513242 1 O s 43 -3.286932 2 N s Vector 155 Occ=0.000000D+00 E= 5.696207D-01 MO Center= -2.1D-01, 1.9D-01, -6.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -16.449914 16 N s 43 15.046272 2 N s 488 15.034026 18 O s 343 10.123044 13 O s 200 9.414535 8 C py 103 9.288773 4 C py 431 8.195133 16 N px 372 -8.100952 14 O s 229 -7.554271 9 C py 258 7.360754 10 C py Vector 156 Occ=0.000000D+00 E= 5.805747D-01 MO Center= -2.2D-01, -9.6D-01, -5.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 33.878626 2 N s 72 -18.677393 3 O s 103 14.846745 4 C py 102 14.238378 4 C px 44 -10.906759 2 N px 372 8.473208 14 O s 169 8.241566 7 C s 130 -7.991613 5 C s 281 -7.589870 11 C s 287 -6.742484 11 C py Vector 157 Occ=0.000000D+00 E= 5.871661D-01 MO Center= 1.5D-01, 6.9D-01, -2.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 34.643552 16 N s 169 17.625804 7 C s 488 -16.682308 18 O s 199 14.821416 8 C px 343 14.485014 13 O s 200 -12.835534 8 C py 257 10.282464 10 C px 372 -10.025847 14 O s 130 -9.534096 5 C s 431 -8.826413 16 N px Vector 158 Occ=0.000000D+00 E= 5.978512D-01 MO Center= -1.1D-01, -3.3D-01, -3.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 18.354808 12 N s 257 -15.063050 10 C px 430 -13.173629 16 N s 431 11.780361 16 N px 43 11.461955 2 N s 488 11.436979 18 O s 199 -10.983237 8 C px 372 -9.662223 14 O s 228 9.104899 9 C px 132 8.157689 5 C py Vector 159 Occ=0.000000D+00 E= 6.010951D-01 MO Center= -1.1D+00, 4.1D-01, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.918577 7 C s 459 -24.138891 17 O s 430 17.859491 16 N s 133 16.374948 5 C pz 72 13.618487 3 O s 432 13.342267 16 N py 14 -12.203875 1 O s 488 11.482143 18 O s 431 10.610811 16 N px 44 9.242969 2 N px Vector 160 Occ=0.000000D+00 E= 6.039180D-01 MO Center= 2.5D-01, 5.3D-01, 2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 27.274571 16 N s 343 -14.559794 13 O s 372 13.569818 14 O s 459 -11.344800 17 O s 316 9.870821 12 N py 169 9.474096 7 C s 317 -9.312958 12 N pz 200 -8.240161 8 C py 488 -7.581926 18 O s 199 7.238074 8 C px Vector 161 Occ=0.000000D+00 E= 6.166481D-01 MO Center= -3.0D-01, -4.4D-01, -6.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 13.092482 3 O s 126 -12.226504 5 C s 44 11.667951 2 N px 430 -11.681309 16 N s 194 11.273205 8 C s 257 -11.260130 10 C px 286 9.693362 11 C px 43 -9.643718 2 N s 102 -9.377168 4 C px 14 -9.073870 1 O s Vector 162 Occ=0.000000D+00 E= 6.178012D-01 MO Center= -8.3D-02, -4.9D-01, -4.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.000833 7 C s 14 -13.133677 1 O s 132 -12.274635 5 C py 43 10.818573 2 N s 44 10.509944 2 N px 126 9.390665 5 C s 133 8.559400 5 C pz 430 8.457733 16 N s 130 -7.678352 5 C s 200 6.954431 8 C py Vector 163 Occ=0.000000D+00 E= 6.337411D-01 MO Center= -6.6D-01, -1.2D+00, -3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -18.327872 3 O s 14 17.624408 1 O s 44 -14.598240 2 N px 459 -11.323991 17 O s 132 10.168097 5 C py 488 8.331184 18 O s 45 7.999250 2 N py 126 -6.759162 5 C s 432 6.646580 16 N py 431 6.478803 16 N px Vector 164 Occ=0.000000D+00 E= 6.404569D-01 MO Center= -6.8D-01, 8.2D-01, -4.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 14.537457 17 O s 488 -14.340843 18 O s 431 -11.752719 16 N px 126 -10.654280 5 C s 432 -6.820918 16 N py 228 -6.524121 9 C px 165 4.225039 7 C s 433 -4.121089 16 N pz 546 -3.956556 23 H s 199 3.646207 8 C px Vector 165 Occ=0.000000D+00 E= 6.481230D-01 MO Center= -3.1D-01, -4.0D-01, -5.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.192277 7 C s 44 -11.608184 2 N px 72 -11.333142 3 O s 14 8.343824 1 O s 102 7.839825 4 C px 130 -7.328466 5 C s 133 6.608423 5 C pz 223 -5.835758 9 C s 488 -5.635081 18 O s 459 5.488966 17 O s Vector 166 Occ=0.000000D+00 E= 6.576432D-01 MO Center= -6.7D-02, -3.5D-01, -4.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.732284 1 O s 132 8.821674 5 C py 459 -8.249981 17 O s 44 -7.958790 2 N px 72 -7.579758 3 O s 488 7.612908 18 O s 431 7.207779 16 N px 223 6.943216 9 C s 45 5.540857 2 N py 169 5.302527 7 C s Vector 167 Occ=0.000000D+00 E= 6.595359D-01 MO Center= -2.4D-01, 3.3D-01, -5.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.853209 7 C s 459 15.099352 17 O s 252 -12.118017 10 C s 431 -10.731950 16 N px 430 -9.955938 16 N s 488 -9.116641 18 O s 200 8.807197 8 C py 432 -6.902426 16 N py 130 -6.397396 5 C s 194 6.265863 8 C s Vector 168 Occ=0.000000D+00 E= 6.687889D-01 MO Center= -1.3D+00, 8.1D-02, -5.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.167909 7 C s 194 9.602190 8 C s 97 -8.723662 4 C s 43 7.649068 2 N s 165 7.470661 7 C s 133 5.536407 5 C pz 130 -5.030949 5 C s 430 -4.771926 16 N s 102 4.354898 4 C px 314 -4.273625 12 N s Vector 169 Occ=0.000000D+00 E= 6.734868D-01 MO Center= -7.0D-01, -1.8D-01, -7.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.974218 2 N s 488 -8.121303 18 O s 431 -7.950977 16 N px 199 6.776881 8 C px 14 -6.563171 1 O s 103 6.538947 4 C py 169 6.321805 7 C s 430 6.037237 16 N s 130 -5.661071 5 C s 194 5.446687 8 C s Vector 170 Occ=0.000000D+00 E= 6.762041D-01 MO Center= -1.0D+00, -1.0D-02, -1.4D+00, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.775709 4 C s 43 -9.991689 2 N s 314 9.418272 12 N s 165 9.150756 7 C s 169 8.990604 7 C s 257 -8.180377 10 C px 223 -7.331042 9 C s 103 -7.247596 4 C py 133 6.817527 5 C pz 259 -4.896888 10 C pz Vector 171 Occ=0.000000D+00 E= 6.803465D-01 MO Center= -3.1D-01, -7.3D-02, -1.1D+00, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 6.553532 7 C s 44 -5.677753 2 N px 223 5.596277 9 C s 14 4.984158 1 O s 430 -4.839581 16 N s 132 4.632476 5 C py 169 4.621384 7 C s 286 -4.510935 11 C px 252 -4.359146 10 C s 72 -4.272598 3 O s Vector 172 Occ=0.000000D+00 E= 6.878192D-01 MO Center= -4.1D-01, -4.8D-01, -5.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.332500 7 C s 430 12.935831 16 N s 43 12.651021 2 N s 130 -10.470781 5 C s 199 10.192342 8 C px 133 9.990078 5 C pz 72 -9.590165 3 O s 102 9.045198 4 C px 44 -7.284248 2 N px 131 -6.327989 5 C px Vector 173 Occ=0.000000D+00 E= 6.982300D-01 MO Center= -3.2D-01, 8.6D-01, -7.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.537187 9 C s 314 8.503471 12 N s 431 -7.867933 16 N px 132 -7.610773 5 C py 459 7.506760 17 O s 72 -6.494818 3 O s 44 -6.351482 2 N px 546 -5.973877 23 H s 126 -5.714850 5 C s 488 -5.402449 18 O s Vector 174 Occ=0.000000D+00 E= 7.142625D-01 MO Center= -2.1D-01, 7.7D-01, 4.2D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 7.824255 5 C py 430 -7.118809 16 N s 546 -7.122270 23 H s 432 6.754376 16 N py 194 6.193108 8 C s 252 5.583932 10 C s 401 5.213935 15 O s 200 -4.940483 8 C py 223 -4.887509 9 C s 257 4.758443 10 C px Vector 175 Occ=0.000000D+00 E= 7.222601D-01 MO Center= -5.6D-01, -4.4D-01, -5.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.636008 5 C s 169 -13.353068 7 C s 97 -9.796140 4 C s 194 -6.572468 8 C s 130 6.321325 5 C s 133 -5.623097 5 C pz 165 -5.643375 7 C s 148 -5.367638 6 H s 102 -4.578118 4 C px 44 3.791702 2 N px Vector 176 Occ=0.000000D+00 E= 7.338919D-01 MO Center= -4.4D-02, 1.5D-01, -7.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.529443 7 C s 165 10.667424 7 C s 130 -9.781275 5 C s 430 8.668917 16 N s 126 -7.802419 5 C s 133 7.435304 5 C pz 401 7.018979 15 O s 43 6.728777 2 N s 199 6.596024 8 C px 223 -6.035949 9 C s Vector 177 Occ=0.000000D+00 E= 7.354243D-01 MO Center= 6.1D-02, 3.0D-01, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.059630 5 C s 169 11.823340 7 C s 430 8.792549 16 N s 252 8.549685 10 C s 131 -8.078937 5 C px 546 -7.181912 23 H s 199 6.388680 8 C px 281 -5.573091 11 C s 102 5.497413 4 C px 286 -5.213473 11 C px Vector 178 Occ=0.000000D+00 E= 7.427820D-01 MO Center= 1.1D-01, 2.8D-01, -3.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.957203 7 C s 130 -8.757522 5 C s 228 7.107901 9 C px 459 -6.671665 17 O s 252 -6.440692 10 C s 257 -6.461565 10 C px 133 5.999961 5 C pz 431 5.865722 16 N px 546 5.864082 23 H s 488 5.783352 18 O s Vector 179 Occ=0.000000D+00 E= 7.559606D-01 MO Center= 3.0D-01, -2.6D-02, -9.5D-03, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.743291 7 C s 43 10.454668 2 N s 133 7.991067 5 C pz 130 -7.180945 5 C s 546 5.834190 23 H s 126 5.122750 5 C s 103 4.889401 4 C py 194 4.789177 8 C s 401 -4.529672 15 O s 102 4.243563 4 C px Vector 180 Occ=0.000000D+00 E= 7.647738D-01 MO Center= 4.9D-01, -6.9D-02, 1.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 14.005895 12 N s 97 -7.005515 4 C s 310 -6.147640 12 N s 165 6.022190 7 C s 281 5.675657 11 C s 200 -5.182345 8 C py 223 -4.646433 9 C s 315 -4.580066 12 N px 432 4.505699 16 N py 287 -4.103308 11 C py Vector 181 Occ=0.000000D+00 E= 7.696345D-01 MO Center= -1.1D+00, -4.4D-01, -1.1D+00, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 34.314002 7 C s 130 -14.181200 5 C s 165 11.544911 7 C s 131 8.782894 5 C px 126 -7.502270 5 C s 148 6.829982 6 H s 172 6.824161 7 C pz 43 6.210125 2 N s 133 6.223451 5 C pz 101 -5.812246 4 C s Vector 182 Occ=0.000000D+00 E= 7.766099D-01 MO Center= 4.6D-02, -2.3D-01, -3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 -10.638624 23 H s 169 10.542203 7 C s 430 9.091346 16 N s 43 8.938930 2 N s 287 -8.938704 11 C py 199 7.924629 8 C px 102 6.841536 4 C px 130 -6.521481 5 C s 536 -6.272195 22 H s 401 5.895307 15 O s Vector 183 Occ=0.000000D+00 E= 7.849691D-01 MO Center= 2.5D-01, -8.2D-02, -1.7D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.467544 2 N s 97 -7.955772 4 C s 252 7.527973 10 C s 102 7.453175 4 C px 257 7.411463 10 C px 286 -7.349930 11 C px 72 -7.228277 3 O s 126 -7.175089 5 C s 194 6.870358 8 C s 310 -5.968056 12 N s Vector 184 Occ=0.000000D+00 E= 7.997093D-01 MO Center= 3.1D-01, -1.1D-01, -9.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.136262 16 N s 97 13.225406 4 C s 194 -12.041067 8 C s 43 -9.622686 2 N s 169 9.011295 7 C s 130 -7.899637 5 C s 488 -7.376638 18 O s 281 -6.983550 11 C s 314 6.421931 12 N s 252 -6.253206 10 C s Vector 185 Occ=0.000000D+00 E= 8.001859D-01 MO Center= 3.7D-01, -3.3D-01, -5.9D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.596228 7 C s 130 -10.174379 5 C s 133 9.608589 5 C pz 102 8.369345 4 C px 43 8.262128 2 N s 199 7.902271 8 C px 131 -7.261354 5 C px 223 6.219151 9 C s 252 -5.662603 10 C s 401 -5.455832 15 O s Vector 186 Occ=0.000000D+00 E= 8.175868D-01 MO Center= 1.1D-02, -2.0D-02, -3.5D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.300006 7 C s 43 12.178111 2 N s 130 -11.906494 5 C s 223 -11.158143 9 C s 401 7.512332 15 O s 546 -7.210371 23 H s 133 6.866546 5 C pz 198 -6.427497 8 C s 430 6.085557 16 N s 310 5.704146 12 N s Vector 187 Occ=0.000000D+00 E= 8.251122D-01 MO Center= -2.4D-01, -1.7D-01, -3.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.980374 16 N s 169 10.822226 7 C s 194 -10.363053 8 C s 165 9.987125 7 C s 223 8.078332 9 C s 199 7.659371 8 C px 314 -6.400790 12 N s 132 -6.064600 5 C py 488 -5.799445 18 O s 43 -5.041558 2 N s Vector 188 Occ=0.000000D+00 E= 8.405320D-01 MO Center= -1.6D-01, 2.6D-01, 2.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.002074 9 C s 252 -9.781149 10 C s 43 7.953633 2 N s 546 -7.196776 23 H s 128 -5.887765 5 C py 195 -5.802724 8 C px 98 5.304956 4 C px 97 -5.168813 4 C s 165 5.171216 7 C s 257 4.389187 10 C px Vector 189 Occ=0.000000D+00 E= 8.514093D-01 MO Center= 4.2D-02, -4.2D-01, 6.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.986087 7 C s 165 12.167443 7 C s 130 -10.144342 5 C s 43 9.065814 2 N s 252 -8.749586 10 C s 281 8.606489 11 C s 97 -7.588399 4 C s 194 -7.266270 8 C s 257 -6.367566 10 C px 133 5.979936 5 C pz Vector 190 Occ=0.000000D+00 E= 8.689880D-01 MO Center= 3.0D-01, 5.7D-01, -4.7D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.268865 9 C s 165 -7.160949 7 C s 314 -5.367867 12 N s 430 -4.896611 16 N s 195 -3.877009 8 C px 130 3.738805 5 C s 310 3.720232 12 N s 169 -3.673381 7 C s 426 3.569011 16 N s 281 -3.535007 11 C s Vector 191 Occ=0.000000D+00 E= 8.720676D-01 MO Center= -2.3D-02, 2.6D-01, -3.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 9.687260 5 C s 169 -8.488660 7 C s 430 -8.266301 16 N s 43 -7.815961 2 N s 194 -7.813393 8 C s 102 -6.422789 4 C px 252 6.013690 10 C s 199 -5.975930 8 C px 133 -5.868437 5 C pz 281 -5.719787 11 C s Vector 192 Occ=0.000000D+00 E= 8.756088D-01 MO Center= -3.2D-01, -4.4D-01, -1.6D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 12.116527 8 C s 43 -10.449185 2 N s 223 -10.379687 9 C s 126 -9.757621 5 C s 97 9.516154 4 C s 430 -9.375414 16 N s 546 -7.370787 23 H s 401 6.064358 15 O s 488 5.751608 18 O s 432 5.073142 16 N py Vector 193 Occ=0.000000D+00 E= 8.848797D-01 MO Center= -3.1D-01, -6.4D-01, -1.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.789800 4 C s 169 10.345865 7 C s 39 -8.279825 2 N s 126 -7.205033 5 C s 130 -6.133764 5 C s 165 6.091389 7 C s 133 5.505183 5 C pz 102 4.710779 4 C px 223 -3.978818 9 C s 430 3.827064 16 N s Vector 194 Occ=0.000000D+00 E= 8.907835D-01 MO Center= 4.8D-01, -5.2D-01, 3.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 15.978420 11 C s 252 -9.357670 10 C s 97 -7.963078 4 C s 126 7.106930 5 C s 165 -5.980358 7 C s 254 5.781340 10 C py 169 -5.134042 7 C s 283 5.079373 11 C py 130 4.591696 5 C s 43 -4.553229 2 N s Vector 195 Occ=0.000000D+00 E= 9.044391D-01 MO Center= -2.7D-01, 1.1D+00, 1.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.817284 16 N s 97 7.229862 4 C s 281 -5.445826 11 C s 195 5.087504 8 C px 310 -4.646028 12 N s 401 -4.192547 15 O s 224 4.138318 9 C px 132 -4.019812 5 C py 546 3.932693 23 H s 254 -3.615285 10 C py Vector 196 Occ=0.000000D+00 E= 9.101939D-01 MO Center= -4.1D-01, 4.3D-01, -7.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 17.928228 11 C s 252 -11.452800 10 C s 98 -9.987119 4 C px 97 -8.681178 4 C s 546 -7.661832 23 H s 128 6.255095 5 C py 401 5.997806 15 O s 169 -5.720379 7 C s 282 -5.599712 11 C px 426 5.207074 16 N s Vector 197 Occ=0.000000D+00 E= 9.185366D-01 MO Center= 7.4D-01, -1.0D-01, -2.6D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 9.142947 7 C s 310 5.298171 12 N s 223 4.508715 9 C s 252 -4.468430 10 C s 314 4.371830 12 N s 426 -3.795316 16 N s 430 -3.725851 16 N s 129 3.606013 5 C pz 195 -3.564139 8 C px 196 3.484278 8 C py Vector 198 Occ=0.000000D+00 E= 9.262924D-01 MO Center= 2.6D-02, 2.8D-01, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 12.517384 7 C s 281 -9.349926 11 C s 194 -6.318333 8 C s 314 -6.266353 12 N s 253 -6.190957 10 C px 546 5.347039 23 H s 252 5.211847 10 C s 310 5.062939 12 N s 401 -5.013710 15 O s 169 -4.922461 7 C s Vector 199 Occ=0.000000D+00 E= 9.460907D-01 MO Center= 5.7D-01, 8.2D-02, 2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.619199 9 C s 401 -8.105922 15 O s 310 -7.083055 12 N s 253 6.839591 10 C px 194 -6.630869 8 C s 281 6.569920 11 C s 314 5.497411 12 N s 546 5.437519 23 H s 169 -5.089953 7 C s 426 4.294554 16 N s Vector 200 Occ=0.000000D+00 E= 9.718865D-01 MO Center= -2.4D-01, -1.7D-01, -3.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.626589 7 C s 39 8.971533 2 N s 252 8.824396 10 C s 43 8.233668 2 N s 133 6.920349 5 C pz 130 -6.731887 5 C s 426 6.349719 16 N s 99 6.227001 4 C py 253 -5.278659 10 C px 310 5.251971 12 N s Vector 201 Occ=0.000000D+00 E= 9.762567D-01 MO Center= 1.7D-01, 1.6D-01, 3.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 6.322173 7 C s 133 5.473033 5 C pz 223 -4.554359 9 C s 316 4.242863 12 N py 104 -3.925098 4 C pz 258 -3.884622 10 C py 287 3.837041 11 C py 194 3.807146 8 C s 199 3.792162 8 C px 343 -3.757602 13 O s Vector 202 Occ=0.000000D+00 E= 9.872228D-01 MO Center= 5.8D-01, -1.0D+00, 9.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.618762 11 C s 169 -5.111896 7 C s 133 -4.554480 5 C pz 102 -4.017823 4 C px 254 4.031351 10 C py 223 -3.850995 9 C s 258 -3.005863 10 C py 97 -2.874606 4 C s 546 2.841090 23 H s 165 2.710434 7 C s Vector 203 Occ=0.000000D+00 E= 9.981790D-01 MO Center= 3.0D-01, 9.1D-02, -1.9D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.279191 9 C s 102 -3.831873 4 C px 44 3.600733 2 N px 103 -3.543454 4 C py 254 -3.523112 10 C py 286 3.463647 11 C px 169 -3.140933 7 C s 287 3.039397 11 C py 194 3.004458 8 C s 401 -2.981337 15 O s Vector 204 Occ=0.000000D+00 E= 1.002183D+00 MO Center= -8.5D-01, 4.2D-01, -9.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.072548 8 C py 201 -5.745374 8 C pz 281 -4.820941 11 C s 104 4.414212 4 C pz 257 -3.998434 10 C px 433 3.469117 16 N pz 230 3.298926 9 C pz 229 -3.091441 9 C py 169 3.048025 7 C s 228 2.952723 9 C px Vector 205 Occ=0.000000D+00 E= 1.019938D+00 MO Center= -3.7D-01, -2.9D-02, -8.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.588042 11 C s 401 6.559310 15 O s 426 -5.823173 16 N s 314 -5.513749 12 N s 196 4.897244 8 C py 430 -4.910026 16 N s 225 -4.620001 9 C py 546 -4.337219 23 H s 99 3.913125 4 C py 43 3.826854 2 N s Vector 206 Occ=0.000000D+00 E= 1.035463D+00 MO Center= 9.2D-03, -3.6D-01, -2.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.392074 8 C s 254 -6.586320 10 C py 223 4.548639 9 C s 43 4.424787 2 N s 224 4.193107 9 C px 281 -3.936253 11 C s 430 -3.689227 16 N s 282 -3.446305 11 C px 165 -2.998472 7 C s 283 -2.113566 11 C py Vector 207 Occ=0.000000D+00 E= 1.043241D+00 MO Center= 3.4D-01, -5.4D-01, 1.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.614480 5 C s 314 7.114190 12 N s 97 -5.613429 4 C s 165 -5.442686 7 C s 343 -4.629297 13 O s 254 -4.471367 10 C py 310 -4.352875 12 N s 281 -3.780428 11 C s 225 -3.730982 9 C py 43 -3.696642 2 N s Vector 208 Occ=0.000000D+00 E= 1.051181D+00 MO Center= -4.1D-01, -4.3D-01, -2.5D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.894851 5 C s 194 -9.575286 8 C s 430 6.207537 16 N s 314 -5.232360 12 N s 254 4.581814 10 C py 99 -4.548941 4 C py 43 3.942362 2 N s 223 -3.663349 9 C s 122 -3.594283 5 C s 224 -3.473690 9 C px Vector 209 Occ=0.000000D+00 E= 1.056100D+00 MO Center= -5.8D-01, -6.0D-02, -2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.235935 2 N s 430 -7.017586 16 N s 126 6.575111 5 C s 39 -6.280553 2 N s 195 4.938518 8 C px 97 4.883241 4 C s 223 -3.816281 9 C s 132 3.666430 5 C py 14 -3.001389 1 O s 99 -2.996997 4 C py Vector 210 Occ=0.000000D+00 E= 1.062248D+00 MO Center= -3.7D-01, 6.6D-01, -2.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -10.937679 16 N s 126 10.227535 5 C s 194 7.861855 8 C s 196 7.662802 8 C py 430 6.872557 16 N s 43 5.612812 2 N s 224 5.571506 9 C px 39 -5.373124 2 N s 169 5.054640 7 C s 225 -5.051230 9 C py Vector 211 Occ=0.000000D+00 E= 1.089266D+00 MO Center= 1.2D-01, -2.9D-02, -1.4D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.020595 8 C s 223 -8.030020 9 C s 426 -6.088405 16 N s 126 5.730144 5 C s 196 5.443153 8 C py 252 5.455239 10 C s 43 -5.300837 2 N s 169 -5.141989 7 C s 225 4.993081 9 C py 130 4.066160 5 C s Vector 212 Occ=0.000000D+00 E= 1.091301D+00 MO Center= 4.6D-01, 3.3D-01, 4.5D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.374637 5 C s 224 10.182467 9 C px 254 -9.767515 10 C py 223 8.508735 9 C s 252 -8.346391 10 C s 97 -7.049125 4 C s 169 -6.743190 7 C s 165 -6.507401 7 C s 225 -6.513589 9 C py 430 -6.053617 16 N s Vector 213 Occ=0.000000D+00 E= 1.116814D+00 MO Center= -6.9D-02, -2.1D-01, -8.9D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.063483 11 C s 97 -11.227641 4 C s 252 -9.946048 10 C s 223 9.505676 9 C s 194 -8.145940 8 C s 165 7.531541 7 C s 126 -6.617168 5 C s 39 6.277174 2 N s 253 6.148898 10 C px 426 5.456631 16 N s Vector 214 Occ=0.000000D+00 E= 1.125460D+00 MO Center= 1.9D-01, -1.3D-01, -2.7D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -10.563238 9 C s 169 10.059668 7 C s 252 9.334166 10 C s 43 8.861335 2 N s 126 -8.570809 5 C s 97 7.193359 4 C s 130 -5.940018 5 C s 194 5.377856 8 C s 281 -5.251194 11 C s 253 -4.816980 10 C px Vector 215 Occ=0.000000D+00 E= 1.139642D+00 MO Center= -4.7D-01, 4.1D-01, -2.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.829618 5 C s 223 -12.907040 9 C s 252 9.588276 10 C s 430 -8.101423 16 N s 253 -7.027852 10 C px 225 6.515208 9 C py 97 6.348703 4 C s 254 6.147567 10 C py 282 5.870398 11 C px 99 -4.692245 4 C py Vector 216 Occ=0.000000D+00 E= 1.157497D+00 MO Center= 1.9D-01, 1.7D-01, 4.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.768515 8 C s 126 -6.468644 5 C s 223 -4.485649 9 C s 310 4.490153 12 N s 43 4.393899 2 N s 127 -3.851822 5 C px 131 -3.730230 5 C px 430 3.074759 16 N s 99 3.029252 4 C py 97 3.013645 4 C s Vector 217 Occ=0.000000D+00 E= 1.162441D+00 MO Center= 1.5D+00, 2.4D-01, 2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.957643 5 C s 43 4.803942 2 N s 252 -4.752675 10 C s 196 4.637296 8 C py 372 4.316789 14 O s 311 -4.042343 12 N px 343 3.607785 13 O s 253 -3.529149 10 C px 194 -3.124479 8 C s 97 -3.022488 4 C s Vector 218 Occ=0.000000D+00 E= 1.170137D+00 MO Center= 4.5D-01, -8.2D-02, -4.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.316344 5 C s 97 -6.413281 4 C s 281 6.364348 11 C s 43 -6.114606 2 N s 252 -5.768582 10 C s 194 -5.697226 8 C s 196 5.674299 8 C py 401 5.607305 15 O s 426 -5.116465 16 N s 283 4.736103 11 C py Vector 219 Occ=0.000000D+00 E= 1.179978D+00 MO Center= -1.6D-01, 3.8D-01, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.219233 9 C s 252 -13.529999 10 C s 225 -8.228760 9 C py 165 8.172913 7 C s 253 7.090169 10 C px 281 6.834031 11 C s 254 -5.328319 10 C py 43 4.883516 2 N s 194 -4.649286 8 C s 97 -4.278578 4 C s Vector 220 Occ=0.000000D+00 E= 1.181529D+00 MO Center= -1.2D-01, -6.7D-01, -3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.754572 7 C s 194 -7.214828 8 C s 165 7.102017 7 C s 223 6.480270 9 C s 126 -5.595390 5 C s 133 5.235322 5 C pz 97 5.066251 4 C s 102 4.037367 4 C px 43 3.873605 2 N s 281 3.295859 11 C s Vector 221 Occ=0.000000D+00 E= 1.188750D+00 MO Center= -8.4D-01, -2.3D-01, -3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.512196 5 C s 281 8.998642 11 C s 97 -6.229325 4 C s 132 -6.229451 5 C py 426 -6.163663 16 N s 223 6.073291 9 C s 252 -6.098034 10 C s 283 5.765980 11 C py 99 -5.397596 4 C py 165 4.758876 7 C s Vector 222 Occ=0.000000D+00 E= 1.193864D+00 MO Center= -1.6D-01, -8.7D-02, -1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.987089 5 C s 252 -7.555388 10 C s 281 6.827323 11 C s 39 -6.538867 2 N s 426 -5.359951 16 N s 127 4.746102 5 C px 459 4.640839 17 O s 223 4.596998 9 C s 99 -4.183359 4 C py 194 -4.187684 8 C s Vector 223 Occ=0.000000D+00 E= 1.203853D+00 MO Center= 1.2D-01, 3.7D-01, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.774161 16 N s 281 8.805253 11 C s 126 7.351619 5 C s 488 -5.500870 18 O s 97 -5.109034 4 C s 252 -5.116143 10 C s 223 4.692379 9 C s 459 -4.606755 17 O s 194 -4.440301 8 C s 426 4.347338 16 N s Vector 224 Occ=0.000000D+00 E= 1.205754D+00 MO Center= -5.4D-01, -6.9D-01, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -11.320832 10 C s 223 10.440018 9 C s 281 8.950716 11 C s 253 6.803560 10 C px 225 -5.493473 9 C py 426 -5.261259 16 N s 169 5.209378 7 C s 194 -4.926277 8 C s 283 4.366414 11 C py 97 -3.547909 4 C s Vector 225 Occ=0.000000D+00 E= 1.209450D+00 MO Center= 5.2D-01, 1.8D-01, 3.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.267401 5 C s 223 11.778182 9 C s 97 -9.649042 4 C s 194 -9.483420 8 C s 252 -8.336751 10 C s 225 -5.015767 9 C py 253 4.692292 10 C px 430 -4.484798 16 N s 169 -4.457848 7 C s 196 4.030285 8 C py Vector 226 Occ=0.000000D+00 E= 1.217437D+00 MO Center= -4.9D-01, -1.4D+00, -3.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.253358 5 C s 39 -8.109379 2 N s 99 -6.569819 4 C py 132 6.430930 5 C py 281 5.485216 11 C s 426 4.769095 16 N s 97 -3.489729 4 C s 169 3.320897 7 C s 282 -2.982789 11 C px 103 -2.865772 4 C py Vector 227 Occ=0.000000D+00 E= 1.220294D+00 MO Center= 4.0D-01, 9.6D-01, 1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 8.486190 8 C px 257 -7.381755 10 C px 224 5.817783 9 C px 401 -5.766742 15 O s 426 5.059739 16 N s 314 4.862812 12 N s 223 -4.179587 9 C s 282 -4.138870 11 C px 98 -3.990484 4 C px 97 -3.968211 4 C s Vector 228 Occ=0.000000D+00 E= 1.232454D+00 MO Center= -4.4D-01, -5.0D-01, -4.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.863881 2 N s 165 -7.378735 7 C s 281 6.760745 11 C s 169 -6.481630 7 C s 194 -6.209037 8 C s 72 -5.550651 3 O s 314 4.820010 12 N s 426 4.414580 16 N s 14 -4.014469 1 O s 103 3.781560 4 C py Vector 229 Occ=0.000000D+00 E= 1.235782D+00 MO Center= -1.6D-02, 7.7D-01, -1.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.460999 16 N s 194 6.991519 8 C s 195 6.806402 8 C px 372 -6.137815 14 O s 224 5.138077 9 C px 488 -4.613146 18 O s 223 -4.382871 9 C s 314 3.915775 12 N s 401 -3.625371 15 O s 43 -3.598012 2 N s Vector 230 Occ=0.000000D+00 E= 1.239920D+00 MO Center= 4.0D-01, 1.3D-01, 4.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.077971 7 C s 314 9.568915 12 N s 257 -8.975716 10 C px 126 -7.669062 5 C s 97 6.874327 4 C s 165 6.261506 7 C s 252 6.286347 10 C s 43 -5.627758 2 N s 133 5.562634 5 C pz 430 5.565062 16 N s Vector 231 Occ=0.000000D+00 E= 1.249716D+00 MO Center= 2.1D-02, 3.0D-01, 6.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.481536 11 C s 99 -5.505084 4 C py 126 5.434203 5 C s 283 5.218231 11 C py 223 -4.890360 9 C s 39 -4.056321 2 N s 314 -4.027419 12 N s 459 3.743474 17 O s 488 -3.364687 18 O s 252 -3.217029 10 C s Vector 232 Occ=0.000000D+00 E= 1.253292D+00 MO Center= -8.1D-02, 5.6D-01, 1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 4.654758 7 C s 72 4.158714 3 O s 254 -4.003718 10 C py 281 -3.911289 11 C s 126 -3.764401 5 C s 343 -3.601524 13 O s 194 3.305172 8 C s 97 -3.141673 4 C s 430 -3.151743 16 N s 223 2.966235 9 C s Vector 233 Occ=0.000000D+00 E= 1.256286D+00 MO Center= 5.9D-01, -2.1D-01, 2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.224850 1 O s 281 -4.865523 11 C s 39 4.461650 2 N s 97 -3.698824 4 C s 283 -3.524922 11 C py 343 3.356342 13 O s 223 3.072866 9 C s 43 -2.903423 2 N s 72 -2.676363 3 O s 254 -2.620481 10 C py Vector 234 Occ=0.000000D+00 E= 1.264974D+00 MO Center= -5.8D-01, 1.1D-01, 4.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 8.962769 18 O s 72 -7.998858 3 O s 252 7.295163 10 C s 431 7.275276 16 N px 44 -6.012585 2 N px 126 -5.988422 5 C s 43 5.371217 2 N s 196 -4.806794 8 C py 426 4.675803 16 N s 430 -4.462378 16 N s Vector 235 Occ=0.000000D+00 E= 1.269955D+00 MO Center= 5.0D-02, 1.6D-01, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.223615 8 C s 252 5.833967 10 C s 254 -5.615911 10 C py 488 5.540754 18 O s 314 5.404211 12 N s 459 -4.828648 17 O s 14 -4.655586 1 O s 283 -4.640258 11 C py 223 4.602638 9 C s 282 -4.346162 11 C px Vector 236 Occ=0.000000D+00 E= 1.277682D+00 MO Center= 6.7D-02, -1.9D-01, -4.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.878939 1 O s 430 8.308768 16 N s 459 -7.504419 17 O s 39 -7.430683 2 N s 372 6.955402 14 O s 132 6.691437 5 C py 200 -6.429206 8 C py 97 5.418585 4 C s 426 5.164144 16 N s 44 -4.930638 2 N px Vector 237 Occ=0.000000D+00 E= 1.281706D+00 MO Center= -3.7D-01, -5.2D-01, -4.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.670146 8 C s 72 -7.375464 3 O s 252 6.661524 10 C s 223 -5.484426 9 C s 281 -5.223709 11 C s 283 -5.175300 11 C py 257 5.132061 10 C px 431 -5.126127 16 N px 43 4.754257 2 N s 39 4.472352 2 N s Vector 238 Occ=0.000000D+00 E= 1.285256D+00 MO Center= 3.7D-01, -6.7D-01, 1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 10.686925 10 C s 126 8.606617 5 C s 169 -7.847912 7 C s 194 -7.660473 8 C s 97 -6.310462 4 C s 223 4.794987 9 C s 43 -4.412355 2 N s 224 -4.209067 9 C px 195 -3.948951 8 C px 130 3.916307 5 C s Vector 239 Occ=0.000000D+00 E= 1.286619D+00 MO Center= 1.7D-01, 1.7D-01, -8.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.803427 2 N s 169 11.349796 7 C s 252 7.738254 10 C s 281 -7.363606 11 C s 130 -6.568037 5 C s 98 5.485350 4 C px 14 -5.201378 1 O s 102 5.164761 4 C px 97 5.014084 4 C s 488 -4.961684 18 O s Vector 240 Occ=0.000000D+00 E= 1.296119D+00 MO Center= 9.0D-02, -5.4D-02, 6.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 11.548256 12 N s 343 -7.166297 13 O s 257 -5.989042 10 C px 169 5.424636 7 C s 281 -5.291265 11 C s 259 -4.582128 10 C pz 126 3.901402 5 C s 194 -3.658970 8 C s 130 -3.605699 5 C s 488 3.317262 18 O s Vector 241 Occ=0.000000D+00 E= 1.302812D+00 MO Center= -1.6D-01, -3.8D-01, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 9.340662 13 O s 252 8.932471 10 C s 314 -6.431987 12 N s 43 6.150834 2 N s 14 -5.907806 1 O s 97 -4.732039 4 C s 165 -3.957057 7 C s 316 -3.841400 12 N py 257 3.732812 10 C px 126 3.506105 5 C s Vector 242 Occ=0.000000D+00 E= 1.307579D+00 MO Center= -4.5D-01, 2.2D-01, 1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.605498 5 C s 459 -7.854094 17 O s 252 -7.295723 10 C s 194 -7.013399 8 C s 488 5.436684 18 O s 431 4.766412 16 N px 430 4.730129 16 N s 165 -3.979446 7 C s 432 3.303389 16 N py 122 -2.869762 5 C s Vector 243 Occ=0.000000D+00 E= 1.311620D+00 MO Center= 1.8D+00, 2.5D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.309886 12 N s 372 -11.669782 14 O s 317 5.536825 12 N pz 488 -5.515085 18 O s 97 -5.120212 4 C s 257 -4.968164 10 C px 281 4.935564 11 C s 431 -4.151980 16 N px 316 -4.028476 12 N py 459 3.787173 17 O s Vector 244 Occ=0.000000D+00 E= 1.322838D+00 MO Center= 3.7D-02, 1.4D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 14.108948 12 N s 257 -10.376247 10 C px 343 -7.331578 13 O s 97 6.719093 4 C s 252 -6.559208 10 C s 169 -5.481667 7 C s 397 5.262529 15 O s 199 -5.040648 8 C px 430 -4.548434 16 N s 426 -4.375479 16 N s Vector 245 Occ=0.000000D+00 E= 1.326495D+00 MO Center= -2.5D-01, 3.1D-01, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.811359 9 C s 169 -10.733365 7 C s 194 -9.379079 8 C s 97 -7.207209 4 C s 165 -6.759446 7 C s 397 -6.160079 15 O s 133 -5.596947 5 C pz 130 4.504351 5 C s 195 -3.640187 8 C px 103 3.305439 4 C py Vector 246 Occ=0.000000D+00 E= 1.336176D+00 MO Center= 7.5D-01, -1.1D-01, 3.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 11.201173 13 O s 252 -10.835913 10 C s 169 10.524186 7 C s 459 -10.041157 17 O s 126 -9.962658 5 C s 281 7.265199 11 C s 430 6.571601 16 N s 372 -6.526437 14 O s 314 -6.492457 12 N s 225 -6.120957 9 C py Vector 247 Occ=0.000000D+00 E= 1.343096D+00 MO Center= -2.5D-01, -1.2D-01, -5.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.769826 2 N s 281 -9.345137 11 C s 14 -6.656094 1 O s 314 6.383338 12 N s 103 6.043632 4 C py 194 5.561712 8 C s 224 5.568084 9 C px 459 -5.133095 17 O s 397 -5.105760 15 O s 68 4.865108 3 O s Vector 248 Occ=0.000000D+00 E= 1.350726D+00 MO Center= 1.8D-01, 4.1D-02, -1.1D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.111678 11 C s 252 -12.481869 10 C s 97 -11.729987 4 C s 169 11.341783 7 C s 343 -10.740933 13 O s 133 7.393218 5 C pz 488 7.112139 18 O s 223 7.022517 9 C s 372 6.642558 14 O s 14 -5.478422 1 O s Vector 249 Occ=0.000000D+00 E= 1.352125D+00 MO Center= 6.7D-01, -1.3D-01, 2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.042074 9 C s 194 -7.779166 8 C s 126 -7.412966 5 C s 314 6.872467 12 N s 372 -6.841999 14 O s 169 6.550929 7 C s 195 -5.442755 8 C px 14 -5.025159 1 O s 459 -4.253658 17 O s 259 -4.151040 10 C pz Vector 250 Occ=0.000000D+00 E= 1.362583D+00 MO Center= -4.2D-01, -3.1D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.782452 1 O s 43 -9.758007 2 N s 126 8.525590 5 C s 372 -8.001336 14 O s 68 -5.793491 3 O s 426 -5.580470 16 N s 455 5.494936 17 O s 98 5.310358 4 C px 128 -5.331240 5 C py 45 5.249992 2 N py Vector 251 Occ=0.000000D+00 E= 1.369483D+00 MO Center= -2.7D-01, -5.6D-01, -2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 22.567216 11 C s 72 13.543676 3 O s 43 -12.360050 2 N s 194 -11.547342 8 C s 314 -10.611297 12 N s 98 -7.221420 4 C px 44 6.890542 2 N px 257 6.081443 10 C px 200 -6.040138 8 C py 430 5.671382 16 N s Vector 252 Occ=0.000000D+00 E= 1.375239D+00 MO Center= -2.0D-01, 3.4D-01, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 22.047289 16 N s 488 -9.013486 18 O s 43 8.509609 2 N s 459 -7.943718 17 O s 200 -7.124619 8 C py 199 7.041288 8 C px 223 -6.500823 9 C s 14 -6.286050 1 O s 314 -6.133562 12 N s 169 6.008314 7 C s Vector 253 Occ=0.000000D+00 E= 1.385039D+00 MO Center= -1.3D-01, -9.9D-02, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.844029 11 C s 97 -8.748743 4 C s 169 8.673111 7 C s 343 -7.083965 13 O s 430 6.005804 16 N s 132 -5.616623 5 C py 98 -5.251436 4 C px 426 -4.861595 16 N s 44 4.216108 2 N px 372 4.179405 14 O s Vector 254 Occ=0.000000D+00 E= 1.395019D+00 MO Center= 3.4D-01, 3.6D-01, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 11.429660 12 N s 43 -10.064009 2 N s 252 -9.054690 10 C s 223 -7.869895 9 C s 281 7.502278 11 C s 14 7.361829 1 O s 194 -6.992441 8 C s 343 -6.870651 13 O s 126 6.644327 5 C s 459 6.607106 17 O s Vector 255 Occ=0.000000D+00 E= 1.406770D+00 MO Center= -3.1D-01, 2.1D-01, -3.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.217372 7 C s 133 7.083337 5 C pz 199 6.866116 8 C px 130 -6.567658 5 C s 430 6.517533 16 N s 488 -5.941177 18 O s 165 5.401386 7 C s 431 -5.292737 16 N px 194 5.130939 8 C s 281 -5.031938 11 C s Vector 256 Occ=0.000000D+00 E= 1.414447D+00 MO Center= -5.7D-01, 3.2D-01, -8.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 13.571369 17 O s 430 -10.665603 16 N s 72 10.560618 3 O s 14 -8.080679 1 O s 223 7.799388 9 C s 44 7.513530 2 N px 132 -7.394190 5 C py 97 6.903467 4 C s 225 -6.464843 9 C py 252 -6.324459 10 C s Vector 257 Occ=0.000000D+00 E= 1.418165D+00 MO Center= -5.6D-01, 6.7D-01, -2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -15.319259 18 O s 97 13.949311 4 C s 430 12.334709 16 N s 252 11.923383 10 C s 281 -9.760051 11 C s 431 -8.594162 16 N px 43 -8.061498 2 N s 14 7.007056 1 O s 484 6.875262 18 O s 223 -6.114014 9 C s Vector 258 Occ=0.000000D+00 E= 1.424267D+00 MO Center= -3.5D-01, -4.0D-01, -3.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 15.388890 8 C s 126 -12.880005 5 C s 223 -12.762984 9 C s 281 -9.038065 11 C s 14 -7.638954 1 O s 43 7.422433 2 N s 488 -6.904608 18 O s 225 6.680408 9 C py 97 6.565336 4 C s 431 -6.463314 16 N px Vector 259 Occ=0.000000D+00 E= 1.436280D+00 MO Center= -6.0D-01, 5.5D-02, -5.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -9.767931 4 C s 126 9.185148 5 C s 43 8.996717 2 N s 194 -8.270637 8 C s 488 -8.011348 18 O s 430 7.624384 16 N s 169 6.560539 7 C s 165 5.660690 7 C s 484 5.061178 18 O s 14 -4.961571 1 O s Vector 260 Occ=0.000000D+00 E= 1.440445D+00 MO Center= -9.3D-01, -5.4D-01, -4.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -17.819932 16 N s 43 17.276150 2 N s 72 -14.514916 3 O s 459 10.618806 17 O s 97 -8.732539 4 C s 44 -8.497450 2 N px 223 8.284235 9 C s 126 7.545256 5 C s 102 7.084680 4 C px 103 7.078017 4 C py Vector 261 Occ=0.000000D+00 E= 1.453329D+00 MO Center= -5.2D-01, -5.5D-02, -6.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.955496 4 C s 126 -12.956195 5 C s 169 -10.914023 7 C s 165 -8.999559 7 C s 281 -8.631914 11 C s 252 7.423007 10 C s 223 -7.339997 9 C s 488 7.123956 18 O s 314 6.129603 12 N s 99 5.795036 4 C py Vector 262 Occ=0.000000D+00 E= 1.459939D+00 MO Center= 3.4D-01, -4.1D-01, -1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.671250 4 C s 252 -7.624172 10 C s 282 5.769363 11 C px 343 -5.089909 13 O s 339 4.891003 13 O s 426 4.736058 16 N s 281 -4.515747 11 C s 368 -4.491707 14 O s 195 4.344459 8 C px 372 4.071154 14 O s Vector 263 Occ=0.000000D+00 E= 1.464562D+00 MO Center= -3.2D-01, 1.9D-01, -3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 15.037679 8 C s 430 -11.237254 16 N s 459 10.204475 17 O s 252 -8.848741 10 C s 281 7.853465 11 C s 165 -7.320898 7 C s 72 -6.405338 3 O s 169 -6.215898 7 C s 14 6.000258 1 O s 97 -5.616296 4 C s Vector 264 Occ=0.000000D+00 E= 1.467991D+00 MO Center= -7.4D-01, -2.8D-02, -8.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.648827 7 C s 194 16.829904 8 C s 97 14.604137 4 C s 126 -14.451453 5 C s 165 9.805446 7 C s 133 9.256053 5 C pz 281 -9.146417 11 C s 130 -8.522684 5 C s 314 7.632099 12 N s 488 6.963883 18 O s Vector 265 Occ=0.000000D+00 E= 1.485058D+00 MO Center= -5.5D-01, -7.7D-01, -4.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.590581 5 C s 169 -12.330464 7 C s 281 -10.833978 11 C s 72 10.567614 3 O s 14 -10.294020 1 O s 44 10.008914 2 N px 68 -7.290436 3 O s 130 7.294476 5 C s 10 7.076744 1 O s 102 -7.087418 4 C px Vector 266 Occ=0.000000D+00 E= 1.497339D+00 MO Center= -6.0D-01, -1.9D-01, -6.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.719609 3 O s 44 9.906182 2 N px 14 -7.552083 1 O s 224 -6.918033 9 C px 126 -6.810590 5 C s 254 6.282097 10 C py 257 -5.730913 10 C px 165 -5.408190 7 C s 286 5.089505 11 C px 68 -4.921065 3 O s Vector 267 Occ=0.000000D+00 E= 1.505657D+00 MO Center= 1.7D-01, -2.7D-01, -1.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 23.075965 4 C s 126 -14.622911 5 C s 252 9.094337 10 C s 281 -8.240131 11 C s 282 7.869112 11 C px 254 6.527964 10 C py 196 -5.899918 8 C py 98 5.788203 4 C px 127 -5.396215 5 C px 225 5.344076 9 C py Vector 268 Occ=0.000000D+00 E= 1.508762D+00 MO Center= -1.5D-01, -2.3D-02, -2.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 19.970503 9 C s 252 -16.649653 10 C s 281 15.707320 11 C s 282 -9.979121 11 C px 98 -9.616329 4 C px 126 -8.066228 5 C s 97 -7.858871 4 C s 253 6.298667 10 C px 254 -6.308396 10 C py 225 -6.162324 9 C py Vector 269 Occ=0.000000D+00 E= 1.514982D+00 MO Center= -2.3D-01, 2.4D-01, -5.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 13.215363 8 C s 169 -12.454493 7 C s 165 -11.501590 7 C s 224 8.219473 9 C px 430 -7.537771 16 N s 195 6.261058 8 C px 254 -6.062930 10 C py 130 5.256605 5 C s 97 5.088785 4 C s 223 -4.554542 9 C s Vector 270 Occ=0.000000D+00 E= 1.521007D+00 MO Center= -4.4D-01, 6.3D-02, -6.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.670559 7 C s 430 9.995064 16 N s 459 -7.616352 17 O s 43 7.408614 2 N s 130 -7.317436 5 C s 281 6.613635 11 C s 199 6.247128 8 C px 223 5.971560 9 C s 102 5.570404 4 C px 133 5.141057 5 C pz Vector 271 Occ=0.000000D+00 E= 1.532551D+00 MO Center= -5.3D-01, -1.2D-02, -7.0D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.603230 5 C s 252 -9.725351 10 C s 223 9.219368 9 C s 194 -8.416933 8 C s 169 6.633474 7 C s 98 6.265350 4 C px 165 5.862478 7 C s 488 -5.737622 18 O s 430 5.222054 16 N s 99 -5.113050 4 C py Vector 272 Occ=0.000000D+00 E= 1.536538D+00 MO Center= 5.5D-01, -9.6D-02, 1.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 17.295378 9 C s 252 -8.620179 10 C s 253 6.995784 10 C px 314 -6.493056 12 N s 225 -6.008254 9 C py 43 -5.756809 2 N s 169 -5.569721 7 C s 97 -5.242623 4 C s 165 -4.418270 7 C s 401 -4.222904 15 O s Vector 273 Occ=0.000000D+00 E= 1.548448D+00 MO Center= -2.2D-01, 4.5D-01, -3.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.564780 9 C s 195 -10.975849 8 C px 126 -10.212669 5 C s 43 -8.582032 2 N s 224 -7.473596 9 C px 194 -7.353386 8 C s 97 7.149320 4 C s 252 -5.933034 10 C s 488 -5.935451 18 O s 459 5.750017 17 O s Vector 274 Occ=0.000000D+00 E= 1.559246D+00 MO Center= 3.2D-01, -1.5D-01, -3.2D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 21.360889 10 C s 126 -19.163781 5 C s 281 -10.134048 11 C s 97 8.779579 4 C s 194 8.536017 8 C s 223 -6.718515 9 C s 426 6.696213 16 N s 283 -6.283819 11 C py 546 6.055756 23 H s 196 -5.934070 8 C py Vector 275 Occ=0.000000D+00 E= 1.578378D+00 MO Center= -2.0D-01, 4.0D-01, -2.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.222665 5 C s 194 -13.227521 8 C s 281 -9.116234 11 C s 196 7.918737 8 C py 254 -5.735628 10 C py 427 -4.794465 16 N px 430 4.131774 16 N s 127 4.021548 5 C px 197 4.026887 8 C pz 225 -4.029575 9 C py Vector 276 Occ=0.000000D+00 E= 1.588145D+00 MO Center= -4.2D-01, 3.8D-01, -3.6D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.845256 5 C s 169 -15.005610 7 C s 130 8.798516 5 C s 43 -8.378000 2 N s 196 6.310258 8 C py 430 -6.244391 16 N s 223 -5.736905 9 C s 72 4.933452 3 O s 195 4.783104 8 C px 252 -4.707929 10 C s Vector 277 Occ=0.000000D+00 E= 1.593971D+00 MO Center= -2.8D-01, 1.9D-01, -2.7D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 20.823844 5 C s 281 13.365666 11 C s 97 -12.941588 4 C s 223 12.424455 9 C s 252 -12.392283 10 C s 194 -12.194326 8 C s 99 -8.595540 4 C py 283 5.938844 11 C py 129 4.638257 5 C pz 165 4.479815 7 C s Vector 278 Occ=0.000000D+00 E= 1.610390D+00 MO Center= -5.5D-01, -4.7D-01, -3.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 20.622694 10 C s 194 16.597091 8 C s 281 -16.224364 11 C s 126 -14.836638 5 C s 169 11.001987 7 C s 223 -10.382065 9 C s 43 7.320355 2 N s 130 -5.990605 5 C s 283 -5.791784 11 C py 97 5.643471 4 C s Vector 279 Occ=0.000000D+00 E= 1.614078D+00 MO Center= -1.7D-01, -3.0D-02, -1.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 15.348993 8 C s 281 14.186668 11 C s 126 -12.583514 5 C s 165 -9.730937 7 C s 223 -8.837982 9 C s 97 -6.315011 4 C s 169 -5.841346 7 C s 129 -5.281974 5 C pz 98 -4.611631 4 C px 225 4.368705 9 C py Vector 280 Occ=0.000000D+00 E= 1.617925D+00 MO Center= -3.7D-01, 1.2D-01, -4.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.714539 9 C s 97 13.274544 4 C s 165 -10.222147 7 C s 281 -9.989885 11 C s 126 -9.784590 5 C s 169 -7.567225 7 C s 99 6.672985 4 C py 283 -5.685478 11 C py 195 -5.645261 8 C px 129 -5.165840 5 C pz Vector 281 Occ=0.000000D+00 E= 1.623792D+00 MO Center= -7.3D-01, 2.9D-01, -7.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.923161 5 C s 281 10.493970 11 C s 169 -10.280852 7 C s 97 -8.095785 4 C s 254 7.964206 10 C py 430 -7.940719 16 N s 99 -7.770762 4 C py 130 7.206463 5 C s 252 -6.503192 10 C s 283 6.417384 11 C py Vector 282 Occ=0.000000D+00 E= 1.656634D+00 MO Center= -1.0D-01, 3.0D-01, -3.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 18.764954 11 C s 252 -8.622314 10 C s 254 8.481532 10 C py 223 -8.052651 9 C s 98 -6.210259 4 C px 128 5.940324 5 C py 283 5.332464 11 C py 195 4.549908 8 C px 314 4.031619 12 N s 426 4.004767 16 N s Vector 283 Occ=0.000000D+00 E= 1.658298D+00 MO Center= -1.0D+00, -7.8D-01, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.314773 5 C s 252 -6.308644 10 C s 97 -5.205043 4 C s 223 5.113144 9 C s 225 -4.809085 9 C py 281 4.308918 11 C s 254 -4.164366 10 C py 196 3.909038 8 C py 282 -3.156692 11 C px 224 3.030504 9 C px Vector 284 Occ=0.000000D+00 E= 1.665603D+00 MO Center= -1.6D-01, -2.0D-01, -3.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.097843 8 C s 223 -9.546096 9 C s 169 -7.544579 7 C s 165 -7.274941 7 C s 97 7.059087 4 C s 126 -6.031920 5 C s 39 -5.310834 2 N s 254 4.924493 10 C py 310 -4.785132 12 N s 130 4.378994 5 C s Vector 285 Occ=0.000000D+00 E= 1.671796D+00 MO Center= -1.2D-01, -1.9D-01, -6.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.563633 4 C s 126 9.450489 5 C s 169 8.268479 7 C s 43 -6.857436 2 N s 196 5.723280 8 C py 430 -5.006757 16 N s 426 -4.627201 16 N s 127 4.312903 5 C px 252 -4.321274 10 C s 39 -4.186877 2 N s Vector 286 Occ=0.000000D+00 E= 1.684284D+00 MO Center= 3.3D-01, -6.6D-01, -2.2D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 18.609183 5 C s 194 -5.255569 8 C s 282 4.749282 11 C px 122 -4.575658 5 C s 430 4.281925 16 N s 196 4.077690 8 C py 98 3.714108 4 C px 252 -3.461659 10 C s 99 -3.385981 4 C py 39 -3.357628 2 N s Vector 287 Occ=0.000000D+00 E= 1.698684D+00 MO Center= -3.7D-01, 2.4D-01, -4.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.301967 11 C s 126 -9.141286 5 C s 165 5.553545 7 C s 169 5.337202 7 C s 254 4.684621 10 C py 252 -4.123879 10 C s 223 3.846258 9 C s 122 3.466798 5 C s 283 2.800669 11 C py 397 2.709718 15 O s Vector 288 Occ=0.000000D+00 E= 1.707836D+00 MO Center= 2.7D-01, -6.4D-01, -4.4D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.563766 5 C s 426 -5.891440 16 N s 254 -5.680537 10 C py 224 5.526679 9 C px 39 5.064981 2 N s 196 4.666838 8 C py 225 -4.403738 9 C py 252 -4.310958 10 C s 97 -3.893445 4 C s 536 -3.784815 22 H s Vector 289 Occ=0.000000D+00 E= 1.715938D+00 MO Center= -1.0D+00, -3.0D-01, -4.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.315220 5 C s 281 -10.069585 11 C s 194 7.606785 8 C s 98 6.919745 4 C px 97 4.700819 4 C s 148 -4.093804 6 H s 128 -4.025851 5 C py 100 3.493901 4 C pz 310 -3.347666 12 N s 314 -3.318072 12 N s Vector 290 Occ=0.000000D+00 E= 1.719908D+00 MO Center= 4.2D-01, -3.9D-01, 7.0D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.790872 5 C s 223 12.286887 9 C s 194 -11.782627 8 C s 252 -11.353468 10 C s 97 -6.983872 4 C s 310 -5.446451 12 N s 253 4.295999 10 C px 283 4.047384 11 C py 281 3.862508 11 C s 129 3.594177 5 C pz Vector 291 Occ=0.000000D+00 E= 1.735336D+00 MO Center= -4.9D-01, -3.2D-02, -4.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.624717 9 C s 225 -10.200468 9 C py 126 -9.162528 5 C s 426 -9.199163 16 N s 252 -7.365876 10 C s 397 5.702990 15 O s 253 5.635633 10 C px 254 -5.511277 10 C py 195 -5.364708 8 C px 196 5.183886 8 C py Vector 292 Occ=0.000000D+00 E= 1.758010D+00 MO Center= -9.4D-02, -2.7D-01, -3.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 14.861679 10 C s 223 -8.550801 9 C s 97 8.294501 4 C s 283 -7.995760 11 C py 281 -7.918847 11 C s 194 7.063569 8 C s 225 6.001631 9 C py 98 -5.948939 4 C px 253 -5.467307 10 C px 99 5.236310 4 C py Vector 293 Occ=0.000000D+00 E= 1.771631D+00 MO Center= 2.2D-01, 5.5D-01, 2.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.187562 9 C s 194 -7.655676 8 C s 126 7.155011 5 C s 224 -7.109812 9 C px 195 -6.675531 8 C px 253 5.739893 10 C px 310 -5.280952 12 N s 39 4.381619 2 N s 225 -4.129235 9 C py 397 3.752757 15 O s Vector 294 Occ=0.000000D+00 E= 1.777734D+00 MO Center= 3.3D-01, -5.0D-01, -5.8D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.779449 5 C s 196 9.003483 8 C py 252 -8.507610 10 C s 225 -8.264380 9 C py 169 -6.800829 7 C s 223 5.582115 9 C s 254 -4.571066 10 C py 224 4.243001 9 C px 426 -4.189692 16 N s 427 -3.668590 16 N px Vector 295 Occ=0.000000D+00 E= 1.789967D+00 MO Center= 4.9D-02, -3.5D-01, -3.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.820117 9 C s 126 12.448814 5 C s 194 -12.180252 8 C s 225 -9.778588 9 C py 253 9.701693 10 C px 310 -8.496512 12 N s 196 8.087426 8 C py 252 -6.454281 10 C s 397 6.219925 15 O s 281 5.812755 11 C s Vector 296 Occ=0.000000D+00 E= 1.807943D+00 MO Center= -1.1D+00, -7.0D-03, -8.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.349621 5 C s 131 5.317585 5 C px 122 -5.111672 5 C s 127 5.091173 5 C px 169 5.100133 7 C s 97 -4.814829 4 C s 223 -3.748651 9 C s 140 -3.694019 5 C dxx 147 3.211635 6 H s 148 3.128853 6 H s Vector 297 Occ=0.000000D+00 E= 1.814229D+00 MO Center= 1.4D-02, 1.7D-01, -2.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -10.155647 9 C s 281 -9.300238 11 C s 97 9.250840 4 C s 195 9.172800 8 C px 310 8.653247 12 N s 224 8.391272 9 C px 253 -6.682453 10 C px 252 5.481209 10 C s 126 -5.405546 5 C s 194 4.693662 8 C s Vector 298 Occ=0.000000D+00 E= 1.821312D+00 MO Center= 5.4D-01, 5.5D-02, 2.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.503225 5 C s 97 -7.064142 4 C s 196 6.091649 8 C py 224 5.803691 9 C px 430 -5.381901 16 N s 194 5.246211 8 C s 165 -5.187212 7 C s 254 -3.939614 10 C py 98 -3.761571 4 C px 282 -3.770314 11 C px Vector 299 Occ=0.000000D+00 E= 1.831931D+00 MO Center= 8.5D-02, 3.3D-01, -9.3D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.532486 2 N s 252 -5.321384 10 C s 430 -4.678950 16 N s 281 -4.385965 11 C s 196 4.247593 8 C py 99 4.157964 4 C py 311 -3.730745 12 N px 225 -3.455141 9 C py 253 -3.446647 10 C px 126 -3.362689 5 C s Vector 300 Occ=0.000000D+00 E= 1.852652D+00 MO Center= -6.6D-01, -2.1D-01, -7.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 14.361184 7 C s 126 -10.296553 5 C s 161 -6.539761 7 C s 223 4.790479 9 C s 182 -4.753533 7 C dyy 43 4.576715 2 N s 122 4.433192 5 C s 179 -4.421784 7 C dxx 129 3.870535 5 C pz 282 -3.802847 11 C px Vector 301 Occ=0.000000D+00 E= 1.865118D+00 MO Center= -2.2D-01, -3.5D-01, -1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.624549 5 C s 252 6.362505 10 C s 223 -6.009708 9 C s 165 -5.802740 7 C s 194 4.669067 8 C s 122 -4.362188 5 C s 426 -3.344824 16 N s 281 -3.235255 11 C s 140 -3.002941 5 C dxx 143 -2.830052 5 C dyy Vector 302 Occ=0.000000D+00 E= 1.896994D+00 MO Center= 2.6D-01, 1.6D-01, 1.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.908686 5 C s 223 7.761835 9 C s 195 -5.247370 8 C px 194 -4.875938 8 C s 165 -4.109697 7 C s 39 -3.797712 2 N s 253 3.665979 10 C px 311 3.652771 12 N px 99 -3.510091 4 C py 127 3.477414 5 C px Vector 303 Occ=0.000000D+00 E= 1.914162D+00 MO Center= 5.1D-01, -3.4D-02, 3.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -5.646019 16 N s 314 5.459553 12 N s 165 4.697458 7 C s 194 4.546392 8 C s 428 4.442757 16 N py 253 -4.366831 10 C px 39 -3.566249 2 N s 196 3.437420 8 C py 195 -3.037335 8 C px 133 2.959140 5 C pz Vector 304 Occ=0.000000D+00 E= 1.935870D+00 MO Center= 1.9D+00, 1.3D-01, 5.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.821960 5 C s 281 -7.798527 11 C s 223 -5.551481 9 C s 253 -5.123690 10 C px 252 4.450217 10 C s 224 4.424355 9 C px 195 4.387890 8 C px 225 4.392621 9 C py 310 -4.390061 12 N s 314 4.306484 12 N s Vector 305 Occ=0.000000D+00 E= 1.946579D+00 MO Center= 4.1D-01, -2.8D-01, 7.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.277358 11 C s 252 -6.554248 10 C s 99 -5.064374 4 C py 426 4.115046 16 N s 223 4.035922 9 C s 194 -3.815224 8 C s 97 -3.315569 4 C s 39 -3.139507 2 N s 283 3.040271 11 C py 311 -2.962923 12 N px Vector 306 Occ=0.000000D+00 E= 1.954302D+00 MO Center= -7.7D-02, -9.0D-01, -1.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.273889 8 C s 223 -11.184409 9 C s 310 11.066597 12 N s 253 -10.241597 10 C px 97 8.556105 4 C s 252 8.522040 10 C s 126 -7.023487 5 C s 225 6.789099 9 C py 39 -6.393798 2 N s 99 -6.225735 4 C py Vector 307 Occ=0.000000D+00 E= 1.990510D+00 MO Center= -7.6D-01, 4.6D-01, -1.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.737354 9 C s 196 7.455582 8 C py 195 -7.173623 8 C px 426 -6.580497 16 N s 252 -5.577987 10 C s 428 4.902740 16 N py 225 -4.658193 9 C py 39 4.244273 2 N s 224 -3.533651 9 C px 99 3.395669 4 C py Vector 308 Occ=0.000000D+00 E= 2.011644D+00 MO Center= -3.0D-01, -6.4D-01, -1.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.840413 5 C s 426 -7.185854 16 N s 314 -6.995097 12 N s 310 6.923022 12 N s 196 5.852136 8 C py 223 5.781425 9 C s 165 -4.991701 7 C s 195 -4.311693 8 C px 225 -4.062475 9 C py 428 4.022337 16 N py Vector 309 Occ=0.000000D+00 E= 2.031948D+00 MO Center= -8.0D-01, 1.2D-01, -2.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 17.703919 16 N s 39 -12.182391 2 N s 196 -9.322722 8 C py 223 -7.380709 9 C s 99 -6.667564 4 C py 225 6.413361 9 C py 43 5.927368 2 N s 430 -5.641569 16 N s 252 5.549873 10 C s 128 -5.003164 5 C py Vector 310 Occ=0.000000D+00 E= 2.045142D+00 MO Center= -4.8D-01, -9.4D-01, -1.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 9.381018 16 N s 281 -8.172186 11 C s 310 -8.060065 12 N s 98 7.789724 4 C px 41 5.220301 2 N py 39 5.133444 2 N s 314 4.011860 12 N s 40 -3.878406 2 N px 10 3.733027 1 O s 68 -3.544773 3 O s Vector 311 Occ=0.000000D+00 E= 2.051974D+00 MO Center= -7.8D-01, -1.3D+00, -2.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.139101 2 N s 426 9.724286 16 N s 43 -8.536990 2 N s 99 6.493110 4 C py 169 -5.979398 7 C s 130 4.876301 5 C s 310 -3.923507 12 N s 35 -3.888883 2 N s 195 3.884712 8 C px 41 3.620389 2 N py Vector 312 Occ=0.000000D+00 E= 2.073965D+00 MO Center= -1.3D+00, 1.7D-01, -4.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 9.931536 5 C py 426 8.004395 16 N s 39 -6.929803 2 N s 194 -6.686215 8 C s 98 -5.170367 4 C px 43 4.257262 2 N s 97 4.222784 4 C s 195 4.064458 8 C px 254 -2.950731 10 C py 100 -2.651657 4 C pz Vector 313 Occ=0.000000D+00 E= 2.088703D+00 MO Center= -3.3D-01, 6.5D-01, 8.3D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.809814 9 C s 195 -10.639658 8 C px 281 7.564738 11 C s 224 -6.427410 9 C px 126 -6.355043 5 C s 98 -5.848053 4 C px 197 -5.166421 8 C pz 194 -4.766900 8 C s 196 -4.485764 8 C py 427 4.214842 16 N px Vector 314 Occ=0.000000D+00 E= 2.109970D+00 MO Center= 9.5D-02, 5.0D-01, 2.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.132416 11 C s 98 -5.213738 4 C px 169 -4.766605 7 C s 253 3.656814 10 C px 224 -3.521175 9 C px 43 -3.128279 2 N s 194 -3.077901 8 C s 252 -3.051386 10 C s 195 -2.952966 8 C px 130 2.876031 5 C s Vector 315 Occ=0.000000D+00 E= 2.113161D+00 MO Center= 8.2D-02, 8.0D-01, 2.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.624836 11 C s 39 -6.906911 2 N s 98 -6.788188 4 C px 426 5.910764 16 N s 128 5.619837 5 C py 194 -5.347591 8 C s 252 -4.187989 10 C s 401 3.895151 15 O s 430 -3.689355 16 N s 546 -3.515850 23 H s Vector 316 Occ=0.000000D+00 E= 2.126390D+00 MO Center= -8.5D-02, -4.4D-01, -3.5D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.912227 5 C s 97 -4.537188 4 C s 195 4.385336 8 C px 39 4.244258 2 N s 426 3.959033 16 N s 196 3.901324 8 C py 112 3.796805 4 C dxy 129 3.809961 5 C pz 99 -3.643377 4 C py 197 2.753671 8 C pz Vector 317 Occ=0.000000D+00 E= 2.144560D+00 MO Center= 3.1D-01, 1.0D+00, 4.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.304942 5 C s 546 4.206375 23 H s 169 4.181465 7 C s 430 4.110804 16 N s 122 -3.899080 5 C s 401 -3.879931 15 O s 281 -3.754905 11 C s 252 3.703989 10 C s 223 -3.679598 9 C s 426 -3.610753 16 N s Vector 318 Occ=0.000000D+00 E= 2.154943D+00 MO Center= -3.0D-01, 2.5D-01, -1.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.510969 5 C s 196 8.527095 8 C py 310 7.531035 12 N s 169 7.363292 7 C s 426 -5.240835 16 N s 99 -5.126318 4 C py 127 4.893484 5 C px 281 -4.195150 11 C s 129 4.123630 5 C pz 253 -3.954296 10 C px Vector 319 Occ=0.000000D+00 E= 2.181024D+00 MO Center= 5.1D-01, 3.1D-01, 2.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 5.809655 10 C py 281 5.753377 11 C s 310 3.703720 12 N s 97 -3.394158 4 C s 128 -3.407725 5 C py 223 -3.208483 9 C s 295 3.196203 11 C dxx 283 2.630272 11 C py 313 -2.455689 12 N pz 297 2.397677 11 C dxz Vector 320 Occ=0.000000D+00 E= 2.218849D+00 MO Center= -6.9D-02, -1.4D+00, -3.3D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.085637 5 C s 223 4.608684 9 C s 426 -3.561831 16 N s 281 -3.336981 11 C s 195 -3.105407 8 C px 194 -3.062680 8 C s 196 2.860478 8 C py 112 -2.804366 4 C dxy 430 2.631562 16 N s 296 -2.560786 11 C dxy Vector 321 Occ=0.000000D+00 E= 2.241688D+00 MO Center= 4.9D-01, 3.1D-01, 4.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.901737 11 C s 97 -5.294809 4 C s 254 5.225164 10 C py 252 -4.889069 10 C s 223 -4.229969 9 C s 283 4.199659 11 C py 98 -3.769183 4 C px 99 -3.425881 4 C py 195 2.197030 8 C px 39 -1.957486 2 N s Vector 322 Occ=0.000000D+00 E= 2.259449D+00 MO Center= 1.9D-01, -5.6D-01, 1.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.888453 11 C s 97 -5.163793 4 C s 252 -4.304762 10 C s 253 3.822435 10 C px 310 -3.501120 12 N s 296 3.371155 11 C dxy 98 -3.181161 4 C px 426 -3.041363 16 N s 535 2.849125 22 H s 39 -2.716068 2 N s Vector 323 Occ=0.000000D+00 E= 2.307539D+00 MO Center= 2.4D-01, 6.0D-01, 2.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 14.050876 16 N s 196 -5.826957 8 C py 126 -5.621442 5 C s 223 -5.094325 9 C s 535 4.410022 22 H s 296 4.247275 11 C dxy 401 -4.166058 15 O s 225 4.131698 9 C py 252 3.279613 10 C s 546 3.281381 23 H s Vector 324 Occ=0.000000D+00 E= 2.333993D+00 MO Center= 1.8D-01, 3.5D-01, 2.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.513134 2 N s 238 -3.422824 9 C dxy 281 -2.990376 11 C s 314 2.690441 12 N s 252 2.430178 10 C s 99 2.383160 4 C py 126 -2.353467 5 C s 310 2.307361 12 N s 223 2.201761 9 C s 209 -2.190805 8 C dxy Vector 325 Occ=0.000000D+00 E= 2.359855D+00 MO Center= -8.1D-03, 6.4D-01, 2.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.678115 16 N s 310 5.578553 12 N s 225 3.991135 9 C py 196 -3.498069 8 C py 401 -3.514010 15 O s 43 -3.254248 2 N s 39 -2.878078 2 N s 535 -2.851052 22 H s 252 2.639022 10 C s 546 2.617695 23 H s Vector 326 Occ=0.000000D+00 E= 2.363873D+00 MO Center= -1.3D-01, -1.9D-01, 9.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.108901 12 N s 169 -2.593930 7 C s 281 2.213390 11 C s 426 2.167188 16 N s 329 -2.116418 12 N dzz 97 -2.016763 4 C s 324 -2.024052 12 N dxx 39 -1.878506 2 N s 252 -1.868004 10 C s 306 -1.796574 12 N s Vector 327 Occ=0.000000D+00 E= 2.386961D+00 MO Center= 6.7D-01, -9.6D-01, 2.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.257711 12 N s 314 4.254192 12 N s 535 3.882726 22 H s 281 3.629066 11 C s 426 3.385695 16 N s 257 -3.243803 10 C px 298 -3.108076 11 C dyy 372 -3.107270 14 O s 324 -3.020108 12 N dxx 266 2.944574 10 C dxx Vector 328 Occ=0.000000D+00 E= 2.410936D+00 MO Center= -1.6D-01, -3.1D-02, 5.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.792659 2 N s 223 4.818627 9 C s 99 2.998487 4 C py 535 2.972698 22 H s 254 -2.909127 10 C py 298 -2.912629 11 C dyy 266 2.670804 10 C dxx 253 2.447548 10 C px 238 -2.432513 9 C dxy 53 -2.390228 2 N dxx Vector 329 Occ=0.000000D+00 E= 2.428244D+00 MO Center= 9.9D-01, 2.8D-01, 6.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.754749 16 N s 281 4.073038 11 C s 39 4.040268 2 N s 252 -3.710825 10 C s 314 -2.879573 12 N s 223 2.806888 9 C s 267 -2.564780 10 C dxy 196 -2.467784 8 C py 254 2.408919 10 C py 440 -2.359792 16 N dxx Vector 330 Occ=0.000000D+00 E= 2.444600D+00 MO Center= 1.1D+00, 1.6D-01, 4.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.874103 12 N s 257 -3.148636 10 C px 252 2.857163 10 C s 225 2.607987 9 C py 267 -2.275084 10 C dxy 281 -2.267939 11 C s 43 -2.055913 2 N s 310 2.032125 12 N s 397 -1.980439 15 O s 325 -1.877598 12 N dxy Vector 331 Occ=0.000000D+00 E= 2.489276D+00 MO Center= -6.4D-02, 9.6D-01, 3.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.954868 12 N s 455 -4.579666 17 O s 225 4.072939 9 C py 126 -3.793468 5 C s 238 3.812265 9 C dxy 397 -3.737000 15 O s 252 3.376134 10 C s 314 -3.345098 12 N s 209 3.104514 8 C dxy 223 -3.090786 9 C s Vector 332 Occ=0.000000D+00 E= 2.530024D+00 MO Center= 8.6D-01, 1.7D+00, 6.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 15.264131 15 O s 426 -6.594148 16 N s 225 -6.219244 9 C py 252 -5.595094 10 C s 398 -5.594313 15 O px 545 -4.926188 23 H s 196 4.711207 8 C py 240 -4.130447 9 C dyy 430 3.826121 16 N s 126 3.672535 5 C s Vector 333 Occ=0.000000D+00 E= 2.578986D+00 MO Center= -4.9D-01, 9.3D-01, 7.1D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.815852 5 C s 296 4.994582 11 C dxy 455 -4.921014 17 O s 430 -4.894716 16 N s 39 -4.477232 2 N s 194 -4.296549 8 C s 99 -4.015451 4 C py 281 3.966416 11 C s 112 3.877039 4 C dxy 283 3.308217 11 C py Vector 334 Occ=0.000000D+00 E= 2.604839D+00 MO Center= 1.4D+00, 7.9D-01, 9.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.600825 10 C s 314 -6.305445 12 N s 455 5.445766 17 O s 223 -5.018666 9 C s 194 4.877395 8 C s 368 -4.838476 14 O s 397 -4.582941 15 O s 225 3.961617 9 C py 310 3.920866 12 N s 339 -3.747934 13 O s Vector 335 Occ=0.000000D+00 E= 2.626256D+00 MO Center= 6.0D-01, 7.4D-01, 4.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 5.552582 15 O s 225 -4.938094 9 C py 401 3.785439 15 O s 39 3.677541 2 N s 368 -3.153919 14 O s 224 -2.995658 9 C px 399 -2.829514 15 O py 253 2.807599 10 C px 194 -2.768243 8 C s 209 2.566711 8 C dxy Vector 336 Occ=0.000000D+00 E= 2.634996D+00 MO Center= -6.9D-02, 1.1D+00, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.818781 16 N s 455 5.468651 17 O s 169 5.254430 7 C s 39 -4.857357 2 N s 428 -4.757165 16 N py 339 4.126683 13 O s 195 3.767791 8 C px 223 -3.764171 9 C s 68 3.520382 3 O s 126 -3.103309 5 C s Vector 337 Occ=0.000000D+00 E= 2.646648D+00 MO Center= -8.7D-01, -1.7D+00, -2.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.480495 2 N s 68 6.237816 3 O s 39 -6.057681 2 N s 10 5.508799 1 O s 126 -4.993466 5 C s 455 -3.731394 17 O s 169 3.478271 7 C s 195 -3.263794 8 C px 314 -3.182099 12 N s 69 3.059844 3 O px Vector 338 Occ=0.000000D+00 E= 2.666756D+00 MO Center= 1.4D+00, -6.7D-01, 4.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -6.266720 13 O s 10 5.700283 1 O s 126 5.607157 5 C s 368 4.735032 14 O s 40 -4.015251 2 N px 68 -3.594044 3 O s 312 3.533406 12 N py 313 -3.549205 12 N pz 98 3.165847 4 C px 41 3.011815 2 N py Vector 339 Occ=0.000000D+00 E= 2.678587D+00 MO Center= -2.0D+00, 1.3D+00, -3.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 9.044556 18 O s 426 -6.164585 16 N s 427 5.938375 16 N px 223 5.559057 9 C s 195 -5.364828 8 C px 485 4.800844 18 O px 430 4.062059 16 N s 128 -3.955710 5 C py 169 3.942658 7 C s 39 3.684731 2 N s Vector 340 Occ=0.000000D+00 E= 2.694430D+00 MO Center= -1.7D-01, -1.7D+00, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.828165 1 O s 68 -6.760022 3 O s 281 -6.788052 11 C s 40 -6.450664 2 N px 98 5.795389 4 C px 339 4.884615 13 O s 41 3.763665 2 N py 69 -3.319937 3 O px 12 3.206549 1 O py 97 3.134232 4 C s Vector 341 Occ=0.000000D+00 E= 2.729038D+00 MO Center= 3.2D-01, 9.5D-01, 3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 545 3.416748 23 H s 126 -3.068992 5 C s 267 -2.887966 10 C dxy 229 -2.850635 9 C py 546 -2.857968 23 H s 240 -2.786464 9 C dyy 399 -2.708851 15 O py 112 -2.613597 4 C dxy 97 2.488576 4 C s 238 -2.493444 9 C dxy Vector 342 Occ=0.000000D+00 E= 2.736791D+00 MO Center= -7.3D-02, 2.5D-01, 1.6D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.091265 8 C s 430 -6.675581 16 N s 314 4.974436 12 N s 296 4.880268 11 C dxy 223 -4.291579 9 C s 112 3.930002 4 C dxy 368 3.909370 14 O s 535 3.794920 22 H s 253 -3.681937 10 C px 224 3.496527 9 C px Vector 343 Occ=0.000000D+00 E= 2.753459D+00 MO Center= 2.1D+00, 3.1D-01, 9.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.693087 12 N s 223 -5.522556 9 C s 252 3.953839 10 C s 257 -3.893904 10 C px 368 3.830158 14 O s 343 -3.300630 13 O s 195 3.125210 8 C px 397 -2.972851 15 O s 224 2.780429 9 C px 281 -2.650925 11 C s Vector 344 Occ=0.000000D+00 E= 2.798524D+00 MO Center= 1.2D-01, 3.0D-01, 1.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 4.010030 16 N s 430 3.786299 16 N s 252 3.613347 10 C s 281 -3.616882 11 C s 126 -3.191936 5 C s 238 -3.181304 9 C dxy 459 -3.193127 17 O s 196 -2.788865 8 C py 169 -2.653823 7 C s 209 -2.648441 8 C dxy Vector 345 Occ=0.000000D+00 E= 2.818401D+00 MO Center= -9.8D-01, -1.9D+00, -4.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.710677 2 N s 39 5.434228 2 N s 430 -5.144122 16 N s 223 4.048424 9 C s 72 -3.709047 3 O s 97 -3.446654 4 C s 281 -3.340988 11 C s 426 -3.156661 16 N s 103 2.947003 4 C py 128 -2.896240 5 C py Vector 346 Occ=0.000000D+00 E= 2.887313D+00 MO Center= -5.2D-01, -5.0D-01, -5.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.503105 7 C s 43 5.730752 2 N s 130 -5.571286 5 C s 133 4.882105 5 C pz 102 3.618928 4 C px 430 3.578697 16 N s 72 -3.162489 3 O s 281 -2.989523 11 C s 397 2.889914 15 O s 199 2.814764 8 C px Vector 347 Occ=0.000000D+00 E= 2.919171D+00 MO Center= -8.9D-01, 1.8D+00, -1.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.714969 15 O s 426 -5.803726 16 N s 169 -5.549791 7 C s 430 -4.413229 16 N s 133 -3.614611 5 C pz 225 -3.527471 9 C py 130 3.357911 5 C s 545 -3.265486 23 H s 43 -3.221208 2 N s 401 -2.853191 15 O s Vector 348 Occ=0.000000D+00 E= 2.971913D+00 MO Center= -8.1D-02, 4.9D-02, -3.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.823065 5 C s 281 -5.132030 11 C s 224 3.726892 9 C px 257 -3.386010 10 C px 98 3.118124 4 C px 397 2.940624 15 O s 195 2.790435 8 C px 39 2.299635 2 N s 194 2.286140 8 C s 199 -2.232904 8 C px Vector 349 Occ=0.000000D+00 E= 2.996351D+00 MO Center= -6.9D-01, -1.5D-01, -1.1D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.164901 5 C s 281 -8.119989 11 C s 98 6.223456 4 C px 195 5.414526 8 C px 196 4.505199 8 C py 194 -4.475164 8 C s 223 -4.424288 9 C s 282 4.114983 11 C px 43 -3.880832 2 N s 197 3.767817 8 C pz Vector 350 Occ=0.000000D+00 E= 3.031770D+00 MO Center= -4.8D-01, 7.3D-01, -6.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.463086 5 C s 430 -4.876989 16 N s 97 -4.839886 4 C s 99 -3.967210 4 C py 223 -3.652582 9 C s 546 3.602061 23 H s 128 -3.181448 5 C py 525 2.958040 21 H s 132 2.898050 5 C py 545 -2.739664 23 H s Vector 351 Occ=0.000000D+00 E= 3.038848D+00 MO Center= 8.6D-02, 6.9D-01, -2.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 4.164764 23 H s 169 3.549823 7 C s 97 3.222499 4 C s 132 -3.096197 5 C py 126 -2.946499 5 C s 200 2.841441 8 C py 223 -2.403573 9 C s 397 -2.385287 15 O s 432 -2.305046 16 N py 39 -2.259585 2 N s Vector 352 Occ=0.000000D+00 E= 3.063274D+00 MO Center= -1.7D-01, 2.8D-01, -1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.845342 5 C s 169 -4.129253 7 C s 194 -3.835943 8 C s 132 -2.455885 5 C py 546 2.441874 23 H s 72 2.383199 3 O s 44 2.250387 2 N px 314 -2.213200 12 N s 122 -2.107767 5 C s 43 -2.071464 2 N s Vector 353 Occ=0.000000D+00 E= 3.065450D+00 MO Center= -3.9D-01, 3.2D-01, -8.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.758592 7 C s 281 5.369807 11 C s 130 -3.585667 5 C s 194 3.501365 8 C s 43 3.365272 2 N s 430 3.125694 16 N s 102 2.912751 4 C px 133 2.919113 5 C pz 426 -2.779644 16 N s 515 2.771251 20 H s Vector 354 Occ=0.000000D+00 E= 3.094702D+00 MO Center= 3.3D-01, -2.0D-01, 2.3D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.628800 5 C s 223 3.596695 9 C s 194 -3.486888 8 C s 252 -2.716151 10 C s 314 2.553089 12 N s 165 -2.374447 7 C s 225 -2.337366 9 C py 426 -2.330929 16 N s 401 2.303444 15 O s 196 2.097016 8 C py Vector 355 Occ=0.000000D+00 E= 3.162237D+00 MO Center= 2.5D-01, -4.5D-01, -2.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -6.512024 11 C s 97 6.317228 4 C s 223 -6.017129 9 C s 252 5.523089 10 C s 126 -3.961680 5 C s 253 -3.933175 10 C px 14 3.606317 1 O s 282 3.447244 11 C px 277 3.268358 11 C s 535 -3.067098 22 H s Vector 356 Occ=0.000000D+00 E= 3.173655D+00 MO Center= -2.6D-01, -2.0D-01, -3.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 2.414132 8 C s 97 2.308572 4 C s 147 -2.269900 6 H s 127 -1.711492 5 C px 223 1.712155 9 C s 197 -1.682937 8 C pz 165 -1.591620 7 C s 128 -1.542860 5 C py 426 -1.403041 16 N s 39 -1.302726 2 N s Vector 357 Occ=0.000000D+00 E= 3.201542D+00 MO Center= 1.6D-01, 8.9D-02, -1.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.709896 9 C s 254 -3.332836 10 C py 43 2.692668 2 N s 281 -2.559965 11 C s 14 -1.815633 1 O s 515 1.719105 20 H s 343 1.642087 13 O s 283 -1.606309 11 C py 313 1.571404 12 N pz 368 -1.508849 14 O s Vector 358 Occ=0.000000D+00 E= 3.223172D+00 MO Center= -7.5D-01, -1.8D-01, -5.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -8.956602 11 C s 97 8.502910 4 C s 194 7.316826 8 C s 126 -7.075347 5 C s 252 5.828348 10 C s 165 -4.537114 7 C s 223 -4.069357 9 C s 283 -3.970458 11 C py 253 -3.920202 10 C px 72 -3.198462 3 O s Vector 359 Occ=0.000000D+00 E= 3.290901D+00 MO Center= 1.6D+00, -1.1D-01, 3.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.844113 12 N s 372 -5.712892 14 O s 368 5.078101 14 O s 339 5.019102 13 O s 343 -4.292213 13 O s 126 3.165185 5 C s 43 -2.756149 2 N s 426 -1.942610 16 N s 194 1.923301 8 C s 430 1.791351 16 N s Vector 360 Occ=0.000000D+00 E= 3.296156D+00 MO Center= -7.5D-01, -4.2D-01, -6.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.125202 11 C s 165 -4.134149 7 C s 147 -3.654831 6 H s 252 -3.483274 10 C s 43 3.419800 2 N s 127 -2.892690 5 C px 223 2.852841 9 C s 14 -2.486536 1 O s 10 2.007733 1 O s 253 2.000403 10 C px Vector 361 Occ=0.000000D+00 E= 3.303866D+00 MO Center= -5.6D-01, 4.7D-01, -4.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.939805 16 N s 459 -4.997610 17 O s 97 -3.832615 4 C s 455 3.765330 17 O s 72 3.695678 3 O s 43 -3.541609 2 N s 223 3.173718 9 C s 200 -3.081714 8 C py 343 3.007515 13 O s 314 -2.953268 12 N s Vector 362 Occ=0.000000D+00 E= 3.314283D+00 MO Center= -4.1D-02, -2.8D-01, -6.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -6.888525 12 N s 43 6.463463 2 N s 430 6.119709 16 N s 126 5.844238 5 C s 257 4.416461 10 C px 372 4.269990 14 O s 199 3.822349 8 C px 488 -3.706320 18 O s 368 -3.504229 14 O s 10 3.259473 1 O s Vector 363 Occ=0.000000D+00 E= 3.345327D+00 MO Center= -4.6D-01, 5.4D-01, -8.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.483033 16 N s 455 4.980606 17 O s 459 -4.904340 17 O s 343 -4.291200 13 O s 339 4.083918 13 O s 126 3.476972 5 C s 43 -2.160136 2 N s 488 -2.001426 18 O s 372 1.896691 14 O s 314 1.646793 12 N s Vector 364 Occ=0.000000D+00 E= 3.353580D+00 MO Center= 2.7D+00, -1.9D-01, 1.1D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -12.006976 14 O s 343 11.912505 13 O s 368 10.391781 14 O s 339 -9.414766 13 O s 316 -6.110267 12 N py 317 6.089829 12 N pz 223 -4.571112 9 C s 397 -3.497545 15 O s 252 3.118279 10 C s 225 2.931803 9 C py Vector 365 Occ=0.000000D+00 E= 3.370231D+00 MO Center= -8.2D-01, 1.5D-01, -3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.216284 2 N s 459 -9.841255 17 O s 455 8.273334 17 O s 430 6.949734 16 N s 14 -5.396592 1 O s 223 -4.912028 9 C s 10 4.866757 1 O s 72 -4.631821 3 O s 68 4.261009 3 O s 432 3.697906 16 N py Vector 366 Occ=0.000000D+00 E= 3.389370D+00 MO Center= -1.3D+00, -1.9D+00, -5.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 13.077549 3 O s 14 -11.383348 1 O s 68 -9.684404 3 O s 44 8.407032 2 N px 10 8.029593 1 O s 488 -5.320447 18 O s 484 5.184297 18 O s 45 -4.178216 2 N py 46 3.714869 2 N pz 286 3.123618 11 C px Vector 367 Occ=0.000000D+00 E= 3.396295D+00 MO Center= -1.0D+00, 9.5D-01, -1.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 12.714644 18 O s 484 -9.544593 18 O s 430 -7.209235 16 N s 431 6.184658 16 N px 459 -5.064816 17 O s 14 -3.870258 1 O s 397 -3.674267 15 O s 72 3.361780 3 O s 432 2.830726 16 N py 455 2.738986 17 O s Vector 368 Occ=0.000000D+00 E= 3.406913D+00 MO Center= 6.2D-01, -3.3D-01, 1.7D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.487617 11 C s 223 4.541655 9 C s 43 -3.867060 2 N s 72 3.601767 3 O s 314 -3.403833 12 N s 339 -3.051097 13 O s 253 3.012212 10 C px 126 2.872033 5 C s 310 -2.663061 12 N s 397 2.624381 15 O s Vector 369 Occ=0.000000D+00 E= 3.415011D+00 MO Center= -5.8D-01, 7.1D-02, -2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.799717 17 O s 72 -6.997344 3 O s 488 -6.979791 18 O s 455 -6.574139 17 O s 43 5.735219 2 N s 68 5.636952 3 O s 431 -4.847581 16 N px 432 -4.633600 16 N py 484 4.322590 18 O s 397 -3.649896 15 O s Vector 370 Occ=0.000000D+00 E= 3.435025D+00 MO Center= 1.9D-01, -3.7D-01, 1.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.418339 1 O s 10 -5.088510 1 O s 194 4.905234 8 C s 126 -4.415778 5 C s 397 -4.360982 15 O s 72 -3.547157 3 O s 44 -3.236363 2 N px 45 2.900141 2 N py 314 -2.858495 12 N s 459 2.547817 17 O s Vector 371 Occ=0.000000D+00 E= 3.439289D+00 MO Center= 4.7D-02, -3.7D-01, -1.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.936133 2 N s 126 -7.851852 5 C s 14 -6.663137 1 O s 281 -6.689468 11 C s 194 5.285017 8 C s 10 5.090045 1 O s 103 4.347587 4 C py 132 -4.124505 5 C py 397 -3.924517 15 O s 459 3.575189 17 O s Vector 372 Occ=0.000000D+00 E= 3.464542D+00 MO Center= 7.4D-02, -2.4D-01, -3.8D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.067482 5 C s 252 -7.730194 10 C s 196 6.136976 8 C py 97 -5.952322 4 C s 484 -5.321638 18 O s 225 -4.446316 9 C py 488 4.300786 18 O s 397 4.041362 15 O s 194 -3.820272 8 C s 223 3.151170 9 C s Vector 373 Occ=0.000000D+00 E= 3.479169D+00 MO Center= 4.5D-01, 4.4D-01, 1.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 10.869860 15 O s 194 -7.707452 8 C s 281 7.618341 11 C s 252 -7.498160 10 C s 223 7.362061 9 C s 225 -6.556699 9 C py 224 -4.740173 9 C px 165 4.702521 7 C s 253 4.508039 10 C px 196 4.462692 8 C py Vector 374 Occ=0.000000D+00 E= 3.492603D+00 MO Center= -1.2D-01, 1.2D-01, -2.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.960410 5 C s 97 -4.535912 4 C s 430 -4.343666 16 N s 223 3.191183 9 C s 10 3.081096 1 O s 99 -3.094140 4 C py 14 -2.867000 1 O s 43 2.729212 2 N s 343 2.643639 13 O s 252 -2.470459 10 C s Vector 375 Occ=0.000000D+00 E= 3.508355D+00 MO Center= -3.5D-01, -4.6D-01, -3.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.510122 16 N s 281 6.457181 11 C s 97 -5.021970 4 C s 488 -3.764183 18 O s 426 3.597130 16 N s 283 3.252974 11 C py 484 3.242216 18 O s 196 -3.145013 8 C py 314 -2.868639 12 N s 199 2.758636 8 C px Vector 376 Occ=0.000000D+00 E= 3.544122D+00 MO Center= 3.5D-02, -2.4D-01, -4.3D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.484463 5 C s 281 -6.131317 11 C s 169 -4.825889 7 C s 223 -4.615416 9 C s 165 -4.432203 7 C s 314 3.508382 12 N s 97 2.730634 4 C s 195 2.709641 8 C px 98 2.658371 4 C px 282 2.294476 11 C px Vector 377 Occ=0.000000D+00 E= 3.550123D+00 MO Center= -5.3D-02, 3.5D-01, -2.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.040317 9 C s 43 6.481483 2 N s 169 5.661912 7 C s 165 5.010997 7 C s 252 -4.280600 10 C s 97 -3.813036 4 C s 397 3.652224 15 O s 130 -3.446743 5 C s 225 -3.164468 9 C py 72 -3.040425 3 O s Vector 378 Occ=0.000000D+00 E= 3.583014D+00 MO Center= -7.0D-01, -4.6D-02, -1.2D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.412029 5 C s 169 -12.197873 7 C s 165 -9.359405 7 C s 97 -6.572203 4 C s 130 5.245414 5 C s 252 -4.839407 10 C s 168 -4.363342 7 C pz 133 -4.114390 5 C pz 253 3.856768 10 C px 194 -3.471558 8 C s Vector 379 Occ=0.000000D+00 E= 3.589463D+00 MO Center= 4.2D-01, -3.7D-01, 1.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 12.163271 10 C s 126 -10.412331 5 C s 281 -6.884975 11 C s 283 -6.056942 11 C py 99 5.364410 4 C py 43 4.270115 2 N s 97 4.083150 4 C s 39 3.381120 2 N s 253 -2.940333 10 C px 248 -2.896796 10 C s Vector 380 Occ=0.000000D+00 E= 3.619124D+00 MO Center= 3.7D-02, -2.2D-01, -2.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.726240 5 C s 430 -3.354500 16 N s 127 2.662256 5 C px 43 -2.556541 2 N s 459 2.274624 17 O s 196 2.070600 8 C py 169 -1.977554 7 C s 269 -1.909040 10 C dyy 515 -1.814786 20 H s 252 -1.683173 10 C s Vector 381 Occ=0.000000D+00 E= 3.639387D+00 MO Center= 5.6D-01, -9.0D-02, 1.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 9.189449 10 C s 126 -8.200553 5 C s 225 4.001493 9 C py 196 -3.476927 8 C py 169 3.108960 7 C s 253 -2.676680 10 C px 281 -2.469443 11 C s 43 2.373177 2 N s 98 -2.375297 4 C px 430 2.175500 16 N s Vector 382 Occ=0.000000D+00 E= 3.648425D+00 MO Center= 1.3D-01, 3.2D-01, -1.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.860940 8 C s 97 -4.389943 4 C s 165 3.430038 7 C s 128 -3.170666 5 C py 430 -3.086655 16 N s 200 2.644639 8 C py 169 2.357822 7 C s 99 -2.278002 4 C py 43 2.174993 2 N s 225 1.847510 9 C py Vector 383 Occ=0.000000D+00 E= 3.661442D+00 MO Center= -5.1D-02, 2.5D-01, -1.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -3.857924 16 N s 223 3.545870 9 C s 194 2.833901 8 C s 195 -2.406421 8 C px 98 -2.318339 4 C px 10 -2.074878 1 O s 165 -1.958292 7 C s 169 -1.909290 7 C s 455 -1.910678 17 O s 190 -1.825574 8 C s Vector 384 Occ=0.000000D+00 E= 3.680008D+00 MO Center= -3.9D-01, 1.6D-01, -7.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 3.651806 5 C px 223 3.386070 9 C s 194 -3.080067 8 C s 39 -2.999399 2 N s 314 -2.791215 12 N s 147 2.617635 6 H s 97 -2.101509 4 C s 99 -2.086644 4 C py 281 1.971420 11 C s 169 1.955317 7 C s Vector 385 Occ=0.000000D+00 E= 3.689394D+00 MO Center= -3.1D-01, 3.4D-02, -2.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 3.543843 15 O s 314 -3.115235 12 N s 225 -2.770685 9 C py 165 2.711870 7 C s 223 2.544879 9 C s 253 2.539240 10 C px 129 1.976155 5 C pz 194 -1.814699 8 C s 97 -1.804515 4 C s 430 -1.810477 16 N s Vector 386 Occ=0.000000D+00 E= 3.708971D+00 MO Center= -7.5D-01, -9.0D-02, -7.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.738248 7 C s 169 6.512794 7 C s 97 -5.763839 4 C s 129 4.206506 5 C pz 147 3.682341 6 H s 127 3.330316 5 C px 194 -3.304727 8 C s 195 3.268237 8 C px 168 3.179010 7 C pz 281 3.175546 11 C s Vector 387 Occ=0.000000D+00 E= 3.714892D+00 MO Center= -4.9D-01, -3.6D-01, -8.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.765827 16 N s 99 -3.320873 4 C py 283 2.972227 11 C py 252 -2.840760 10 C s 14 2.480802 1 O s 525 -2.398474 21 H s 196 -2.335686 8 C py 43 -2.293877 2 N s 372 -2.056867 14 O s 163 1.990252 7 C py Vector 388 Occ=0.000000D+00 E= 3.732640D+00 MO Center= 1.1D-01, 3.6D-02, -1.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.013913 8 C s 430 -3.747693 16 N s 127 -2.997267 5 C px 126 -2.761227 5 C s 282 -2.702205 11 C px 254 -2.519543 10 C py 225 -2.216565 9 C py 147 -2.178229 6 H s 98 -2.138367 4 C px 169 -2.142974 7 C s Vector 389 Occ=0.000000D+00 E= 3.744414D+00 MO Center= -9.4D-03, -7.6D-02, -7.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.398670 10 C s 194 4.896688 8 C s 126 -4.373689 5 C s 223 -4.252104 9 C s 97 3.827298 4 C s 253 -3.449563 10 C px 515 -2.902275 20 H s 225 2.818199 9 C py 283 -2.348494 11 C py 162 2.271105 7 C px Vector 390 Occ=0.000000D+00 E= 3.779477D+00 MO Center= 1.1D-01, -5.8D-01, -2.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 3.219300 4 C px 283 3.129103 11 C py 252 -2.875046 10 C s 282 2.864455 11 C px 254 2.652625 10 C py 14 2.602500 1 O s 97 2.103395 4 C s 223 2.078341 9 C s 128 -1.905894 5 C py 112 -1.801514 4 C dxy Vector 391 Occ=0.000000D+00 E= 3.787186D+00 MO Center= -6.6D-01, 1.4D-02, -1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.029850 9 C s 128 -3.157495 5 C py 195 -2.829875 8 C px 127 -2.313219 5 C px 166 2.245211 7 C px 197 -1.888254 8 C pz 488 1.873435 18 O s 43 -1.828109 2 N s 430 -1.830765 16 N s 196 -1.753212 8 C py Vector 392 Occ=0.000000D+00 E= 3.798582D+00 MO Center= -6.9D-01, -1.2D-01, -1.3D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.543725 9 C s 128 -3.959980 5 C py 281 -3.584980 11 C s 195 -2.777066 8 C px 98 2.568925 4 C px 484 2.551373 18 O s 180 -2.320184 7 C dxy 167 2.234807 7 C py 426 -1.641079 16 N s 43 1.571515 2 N s Vector 393 Occ=0.000000D+00 E= 3.805077D+00 MO Center= -4.8D-01, -1.7D-01, -4.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -5.047335 10 C s 126 5.013543 5 C s 223 4.465378 9 C s 194 -3.884571 8 C s 225 -3.823308 9 C py 253 3.400888 10 C px 397 3.319431 15 O s 196 3.221737 8 C py 43 -3.130690 2 N s 72 2.447962 3 O s Vector 394 Occ=0.000000D+00 E= 3.818169D+00 MO Center= -5.4D-01, -9.8D-03, -4.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.776145 9 C s 195 -4.049242 8 C px 98 3.649013 4 C px 128 -3.331701 5 C py 281 -2.997604 11 C s 197 -2.365200 8 C pz 224 -2.365283 9 C px 127 2.291162 5 C px 147 2.111880 6 H s 196 -2.024820 8 C py Vector 395 Occ=0.000000D+00 E= 3.832783D+00 MO Center= -4.4D-01, 1.3D-01, -6.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.638729 4 C s 223 5.465139 9 C s 194 -4.983372 8 C s 128 4.261910 5 C py 195 -3.359949 8 C px 99 2.830217 4 C py 126 -2.834283 5 C s 281 -2.646720 11 C s 430 2.594928 16 N s 196 2.581700 8 C py Vector 396 Occ=0.000000D+00 E= 3.853751D+00 MO Center= -4.3D-01, -3.7D-01, -4.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.039659 4 C s 126 -3.538662 5 C s 535 -3.395281 22 H s 128 2.998314 5 C py 99 2.788587 4 C py 98 -2.200218 4 C px 277 2.185810 11 C s 298 2.041789 11 C dyy 525 2.037721 21 H s 129 -1.712062 5 C pz Vector 397 Occ=0.000000D+00 E= 3.873895D+00 MO Center= -3.9D-01, -4.6D-02, -5.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.658307 11 C s 194 3.103678 8 C s 97 -2.919691 4 C s 459 2.389978 17 O s 430 -2.357115 16 N s 254 2.325540 10 C py 505 2.222909 19 H s 252 -2.121041 10 C s 141 1.943729 5 C dxy 397 1.873669 15 O s Vector 398 Occ=0.000000D+00 E= 3.900639D+00 MO Center= -3.8D-01, 3.4D-01, -3.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.659867 10 C s 223 -5.722043 9 C s 126 -5.307865 5 C s 225 4.522378 9 C py 169 -3.625915 7 C s 397 -3.497290 15 O s 194 3.279762 8 C s 196 -3.031071 8 C py 281 -2.944936 11 C s 430 2.757221 16 N s Vector 399 Occ=0.000000D+00 E= 3.915677D+00 MO Center= -1.3D-01, 2.7D-02, -1.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.953953 4 C s 126 -5.512278 5 C s 223 4.365019 9 C s 397 4.198934 15 O s 225 -3.603629 9 C py 281 -3.039406 11 C s 169 2.989136 7 C s 238 -2.542637 9 C dxy 200 2.173417 8 C py 253 2.172812 10 C px Vector 400 Occ=0.000000D+00 E= 3.924432D+00 MO Center= -9.4D-01, -3.2D-01, -4.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -10.499731 8 C s 126 10.071904 5 C s 169 -8.910125 7 C s 97 -7.785510 4 C s 223 7.111721 9 C s 133 -4.679376 5 C pz 252 -4.219921 10 C s 130 4.028940 5 C s 129 3.418979 5 C pz 225 -3.113360 9 C py Vector 401 Occ=0.000000D+00 E= 3.948211D+00 MO Center= -6.6D-01, 5.6D-01, -1.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.007468 9 C s 426 -2.429790 16 N s 169 2.354176 7 C s 195 -2.291135 8 C px 314 -2.298826 12 N s 201 2.109430 8 C pz 430 1.995432 16 N s 488 -1.909541 18 O s 225 -1.888861 9 C py 97 1.758719 4 C s Vector 402 Occ=0.000000D+00 E= 3.977744D+00 MO Center= 8.5D-03, 1.9D+00, 3.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 -1.302716 5 C s 97 1.292871 4 C s 430 1.082115 16 N s 550 0.961853 23 H pz 142 -0.952955 5 C dxz 252 -0.939219 10 C s 131 -0.933510 5 C px 128 0.921291 5 C py 140 -0.919165 5 C dxx 114 0.889538 4 C dyy Vector 403 Occ=0.000000D+00 E= 3.988683D+00 MO Center= -4.9D-01, -3.1D-01, -3.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -10.152515 9 C s 194 10.091873 8 C s 126 -9.248878 5 C s 97 8.966626 4 C s 252 8.646641 10 C s 281 -6.256479 11 C s 169 5.555298 7 C s 225 4.598716 9 C py 253 -3.707800 10 C px 133 3.411231 5 C pz Vector 404 Occ=0.000000D+00 E= 3.996806D+00 MO Center= -6.8D-01, 1.5D-01, -5.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.716382 4 C s 126 -4.410723 5 C s 252 2.842309 10 C s 169 2.330250 7 C s 238 -2.227832 9 C dxy 122 2.115838 5 C s 223 -2.047098 9 C s 211 -2.030841 8 C dyy 145 1.899456 5 C dzz 195 1.873934 8 C px Vector 405 Occ=0.000000D+00 E= 4.019932D+00 MO Center= -1.2D+00, 6.4D-02, -2.3D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 3.323806 5 C py 281 3.336337 11 C s 195 3.066444 8 C px 128 2.539608 5 C py 98 -2.311680 4 C px 39 -2.172933 2 N s 430 -2.171483 16 N s 223 -1.972991 9 C s 426 1.771234 16 N s 224 1.527551 9 C px Vector 406 Occ=0.000000D+00 E= 4.024543D+00 MO Center= -1.1D-02, 2.1D-01, -1.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.399106 8 C s 223 -6.419611 9 C s 126 -5.593119 5 C s 252 4.954952 10 C s 112 3.213447 4 C dxy 296 2.945497 11 C dxy 269 -2.528146 10 C dyy 254 2.237561 10 C py 128 -2.182349 5 C py 282 2.118759 11 C px Vector 407 Occ=0.000000D+00 E= 4.070977D+00 MO Center= -5.2D-01, -2.0D-01, -7.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 3.504003 9 C py 194 3.264641 8 C s 169 3.206512 7 C s 196 -3.090259 8 C py 296 -2.760980 11 C dxy 397 -2.769388 15 O s 112 -2.529947 4 C dxy 147 2.424799 6 H s 165 -2.227424 7 C s 269 2.107841 10 C dyy Vector 408 Occ=0.000000D+00 E= 4.073484D+00 MO Center= -3.2D-01, -1.8D-01, -4.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.289991 11 C s 238 3.801820 9 C dxy 252 -3.427624 10 C s 209 2.658137 8 C dxy 212 2.300009 8 C dyz 484 -2.135557 18 O s 427 -2.082799 16 N px 165 -1.957813 7 C s 112 1.834103 4 C dxy 10 -1.770171 1 O s Vector 409 Occ=0.000000D+00 E= 4.085674D+00 MO Center= 2.0D-01, 1.3D-01, -1.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 3.567252 10 C py 281 3.459837 11 C s 397 -2.762469 15 O s 225 2.700203 9 C py 283 2.471290 11 C py 194 -2.124623 8 C s 165 2.034326 7 C s 535 1.817216 22 H s 267 -1.691587 10 C dxy 238 1.595673 9 C dxy Vector 410 Occ=0.000000D+00 E= 4.111585D+00 MO Center= 9.9D-01, -1.7D+00, 2.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 2.165398 7 C s 126 1.903483 5 C s 43 1.346316 2 N s 97 -1.290846 4 C s 426 -1.235098 16 N s 196 1.197693 8 C py 267 1.147634 10 C dxy 397 1.074368 15 O s 223 -1.041594 9 C s 99 -1.027095 4 C py Vector 411 Occ=0.000000D+00 E= 4.154707D+00 MO Center= -3.1D-01, 5.3D-02, -4.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -4.299141 11 C s 223 4.248803 9 C s 169 3.924393 7 C s 238 2.546850 9 C dxy 296 -2.504826 11 C dxy 133 2.490500 5 C pz 98 2.374495 4 C px 535 -2.280231 22 H s 209 2.228026 8 C dxy 97 2.021680 4 C s Vector 412 Occ=0.000000D+00 E= 4.166802D+00 MO Center= -1.3D+00, -1.4D-01, -1.6D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.172209 4 C s 194 -3.762791 8 C s 281 -3.109996 11 C s 128 -2.664606 5 C py 195 -2.658444 8 C px 223 2.158282 9 C s 224 -2.067310 9 C px 252 1.909470 10 C s 144 -1.735146 5 C dyz 93 -1.579807 4 C s Vector 413 Occ=0.000000D+00 E= 4.181594D+00 MO Center= 1.2D+00, -1.7D-02, 4.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 3.498026 10 C dxy 401 2.736058 15 O s 93 -2.715250 4 C s 194 -2.547443 8 C s 546 -2.323121 23 H s 295 2.168669 11 C dxx 111 -2.118055 4 C dxx 281 1.975919 11 C s 297 1.875061 11 C dxz 225 -1.670002 9 C py Vector 414 Occ=0.000000D+00 E= 4.212128D+00 MO Center= -1.7D-01, -3.5D-02, -4.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.361509 5 C s 223 -6.765138 9 C s 195 4.849868 8 C px 224 4.566855 9 C px 194 4.411203 8 C s 277 -3.832634 11 C s 98 3.683308 4 C px 269 3.331570 10 C dyy 248 3.102445 10 C s 295 -2.970731 11 C dxx Vector 415 Occ=0.000000D+00 E= 4.240146D+00 MO Center= -1.3D-01, -2.5D-01, -3.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.657840 11 C s 252 -7.553556 10 C s 223 6.810247 9 C s 277 -4.817374 11 C s 535 3.697888 22 H s 97 -3.618304 4 C s 298 -3.603860 11 C dyy 219 -2.992854 9 C s 248 2.801823 10 C s 269 2.779166 10 C dyy Vector 416 Occ=0.000000D+00 E= 4.246368D+00 MO Center= -3.8D-01, 2.6D-02, -1.2D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -4.759936 11 C s 252 4.684561 10 C s 223 -3.754984 9 C s 296 3.730412 11 C dxy 126 3.632153 5 C s 194 -2.605518 8 C s 127 2.391687 5 C px 535 2.367663 22 H s 97 2.069608 4 C s 147 1.945914 6 H s Vector 417 Occ=0.000000D+00 E= 4.270777D+00 MO Center= -2.8D-01, -2.1D-01, -9.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.059613 11 C s 252 -2.628248 10 C s 254 2.448670 10 C py 426 -2.238928 16 N s 223 -2.182411 9 C s 126 2.055976 5 C s 208 -1.770809 8 C dxx 283 1.775018 11 C py 196 1.634605 8 C py 455 1.474355 17 O s Vector 418 Occ=0.000000D+00 E= 4.290839D+00 MO Center= -1.3D+00, 2.3D-01, -2.1D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.393173 7 C s 43 2.618355 2 N s 430 2.580554 16 N s 130 -2.346931 5 C s 165 1.930042 7 C s 252 -1.914729 10 C s 131 -1.858498 5 C px 127 -1.709683 5 C px 126 1.639888 5 C s 166 1.621610 7 C px Vector 419 Occ=0.000000D+00 E= 4.301758D+00 MO Center= -4.4D-01, -1.8D-01, -9.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.203386 10 C s 535 3.811413 22 H s 97 3.603748 4 C s 296 3.592988 11 C dxy 126 -3.067405 5 C s 196 -2.616956 8 C py 165 -2.482305 7 C s 209 2.475758 8 C dxy 298 -2.481989 11 C dyy 254 2.396791 10 C py Vector 420 Occ=0.000000D+00 E= 4.313110D+00 MO Center= -5.3D-01, -1.2D-01, -1.3D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.185410 10 C s 194 3.082514 8 C s 169 -2.388020 7 C s 281 2.235813 11 C s 223 -1.866155 9 C s 254 1.766580 10 C py 535 -1.694163 22 H s 97 -1.617653 4 C s 127 1.620682 5 C px 126 1.530443 5 C s Vector 421 Occ=0.000000D+00 E= 4.327639D+00 MO Center= -2.3D-01, -2.3D-01, -3.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.965317 4 C s 281 -4.661044 11 C s 282 2.446665 11 C px 209 2.070480 8 C dxy 397 -1.735209 15 O s 401 -1.666556 15 O s 238 1.655392 9 C dxy 426 1.632285 16 N s 248 1.603954 10 C s 39 -1.588737 2 N s Vector 422 Occ=0.000000D+00 E= 4.360224D+00 MO Center= -6.4D-01, -5.2D-01, -4.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 10.565120 10 C s 194 7.747664 8 C s 281 -7.671184 11 C s 223 -7.320618 9 C s 126 -6.837756 5 C s 97 5.585150 4 C s 283 -3.825249 11 C py 99 3.776812 4 C py 196 -3.310898 8 C py 225 3.288803 9 C py Vector 423 Occ=0.000000D+00 E= 4.396058D+00 MO Center= 4.4D-01, 1.3D+00, 1.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.287506 10 C s 223 -4.581045 9 C s 546 -4.212351 23 H s 225 3.766426 9 C py 254 3.441629 10 C py 224 -2.731907 9 C px 282 2.706111 11 C px 401 2.665453 15 O s 253 -2.577484 10 C px 281 -2.438730 11 C s Vector 424 Occ=0.000000D+00 E= 4.404541D+00 MO Center= -3.3D-01, 4.1D-01, -2.3D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.180192 8 C s 128 -2.570180 5 C py 126 -2.171394 5 C s 266 -1.759334 10 C dxx 252 -1.605123 10 C s 169 -1.480004 7 C s 268 -1.336522 10 C dxz 455 -1.308402 17 O s 98 1.288891 4 C px 240 1.276011 9 C dyy Vector 425 Occ=0.000000D+00 E= 4.438618D+00 MO Center= -6.9D-01, 3.4D-01, -1.1D+00, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.197376 5 C s 97 -7.381567 4 C s 281 4.140157 11 C s 99 -3.874117 4 C py 165 3.712150 7 C s 127 3.303285 5 C px 546 -3.283527 23 H s 194 -3.175190 8 C s 169 3.071250 7 C s 252 -2.778924 10 C s Vector 426 Occ=0.000000D+00 E= 4.447321D+00 MO Center= -1.6D-01, 7.3D-01, -2.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.525932 11 C s 223 4.128833 9 C s 252 -3.832960 10 C s 97 -3.548658 4 C s 194 -3.472845 8 C s 129 2.769319 5 C pz 269 -2.759201 10 C dyy 296 2.190242 11 C dxy 237 1.990998 9 C dxx 195 -1.714260 8 C px Vector 427 Occ=0.000000D+00 E= 4.467371D+00 MO Center= -9.5D-01, 2.5D-01, -3.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.724455 8 C s 128 -5.629966 5 C py 223 -4.855872 9 C s 196 -3.892543 8 C py 97 -3.753075 4 C s 225 2.773516 9 C py 252 2.396371 10 C s 224 2.299654 9 C px 238 -2.249465 9 C dxy 397 -2.094947 15 O s Vector 428 Occ=0.000000D+00 E= 4.519701D+00 MO Center= 1.9D+00, 7.6D-02, 7.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.183923 9 C s 254 3.036280 10 C py 283 2.968614 11 C py 224 -2.930159 9 C px 267 -2.773949 10 C dxy 252 -2.716613 10 C s 194 -2.603611 8 C s 281 1.915698 11 C s 219 -1.699859 9 C s 99 -1.632879 4 C py Vector 429 Occ=0.000000D+00 E= 4.531864D+00 MO Center= -1.4D+00, 5.0D-01, -3.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.909615 5 C s 97 -7.108312 4 C s 196 5.292715 8 C py 252 -5.156199 10 C s 194 -4.757419 8 C s 129 4.110668 5 C pz 127 3.812290 5 C px 99 -3.425650 4 C py 224 3.393134 9 C px 122 -3.341002 5 C s Vector 430 Occ=0.000000D+00 E= 4.575555D+00 MO Center= -4.6D-01, 1.4D-01, -1.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 5.382301 8 C s 223 -3.996255 9 C s 224 3.881081 9 C px 126 -3.793822 5 C s 254 -3.455479 10 C py 238 -3.354713 9 C dxy 98 -3.136219 4 C px 128 2.905727 5 C py 97 2.693488 4 C s 283 -2.593074 11 C py Vector 431 Occ=0.000000D+00 E= 4.604656D+00 MO Center= -1.2D-01, -6.5D-01, -1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.994775 4 C s 282 3.394955 11 C px 98 3.124447 4 C px 252 -3.020382 10 C s 254 2.949608 10 C py 238 2.773651 9 C dxy 281 -2.773983 11 C s 126 2.731201 5 C s 209 2.344764 8 C dxy 224 -2.005628 9 C px Vector 432 Occ=0.000000D+00 E= 4.641782D+00 MO Center= -1.8D-01, -8.1D-01, -1.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.113777 4 C dxy 282 3.543583 11 C px 254 3.502982 10 C py 194 -3.276480 8 C s 223 -3.104223 9 C s 397 3.098255 15 O s 238 -2.938245 9 C dxy 269 -2.741181 10 C dyy 296 2.702158 11 C dxy 248 -2.257596 10 C s Vector 433 Occ=0.000000D+00 E= 4.712458D+00 MO Center= -2.7D-01, 7.2D-02, -2.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.436070 5 C s 281 6.881346 11 C s 252 -5.633419 10 C s 194 -5.588302 8 C s 296 -4.869936 11 C dxy 209 3.782447 8 C dxy 97 -3.660202 4 C s 225 -3.512303 9 C py 269 3.346412 10 C dyy 397 3.237232 15 O s Vector 434 Occ=0.000000D+00 E= 4.825846D+00 MO Center= -1.1D+00, -4.8D-01, -1.2D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.523985 5 C s 194 -3.293030 8 C s 97 -3.185122 4 C s 223 2.850591 9 C s 281 2.768873 11 C s 169 2.590096 7 C s 296 -2.594310 11 C dxy 238 2.573448 9 C dxy 269 2.447519 10 C dyy 209 2.379108 8 C dxy Vector 435 Occ=0.000000D+00 E= 4.850624D+00 MO Center= 8.7D-01, 4.6D-01, 3.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.174343 5 C s 535 3.495959 22 H s 266 2.761477 10 C dxx 298 -2.746308 11 C dyy 426 -2.646679 16 N s 430 2.421625 16 N s 248 2.162571 10 C s 190 2.076536 8 C s 296 2.056061 11 C dxy 277 -1.950592 11 C s Vector 436 Occ=0.000000D+00 E= 4.884345D+00 MO Center= -8.5D-01, -1.3D+00, -4.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 -2.934460 22 H s 39 2.862583 2 N s 296 -2.663645 11 C dxy 114 -2.553978 4 C dyy 281 2.446320 11 C s 112 -2.093116 4 C dxy 43 -2.075952 2 N s 298 2.018426 11 C dyy 97 -1.916232 4 C s 41 1.864570 2 N py Vector 437 Occ=0.000000D+00 E= 4.898679D+00 MO Center= 7.7D-01, 6.0D-01, 3.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.696635 16 N s 310 -3.315003 12 N s 126 -3.132741 5 C s 196 -1.974504 8 C py 252 1.723690 10 C s 211 -1.533726 8 C dyy 266 1.395278 10 C dxx 430 -1.392588 16 N s 328 1.365226 12 N dyz 190 -1.346529 8 C s Vector 438 Occ=0.000000D+00 E= 5.001870D+00 MO Center= -1.0D+00, -2.2D+00, -4.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.035901 5 C s 194 -1.666185 8 C s 169 -1.437930 7 C s 49 -1.317027 2 N dxz 55 1.248478 2 N dxz 252 -1.150986 10 C s 115 1.025351 4 C dyz 196 0.795439 8 C py 225 -0.768207 9 C py 147 -0.736960 6 H s Vector 439 Occ=0.000000D+00 E= 5.010327D+00 MO Center= 1.4D+00, 2.4D-01, 6.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.403067 4 C s 281 -4.193785 11 C s 252 3.664673 10 C s 223 -3.540628 9 C s 253 -3.464675 10 C px 310 3.403963 12 N s 126 -2.520352 5 C s 282 2.410868 11 C px 225 2.274113 9 C py 169 1.948996 7 C s Vector 440 Occ=0.000000D+00 E= 5.020322D+00 MO Center= -8.0D-01, 7.9D-01, -5.6D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.901159 11 C s 126 -1.574492 5 C s 310 -1.560057 12 N s 426 1.465270 16 N s 98 -1.380284 4 C px 196 -1.317148 8 C py 436 1.247071 16 N dxz 442 -1.162355 16 N dxz 282 -0.968430 11 C px 39 -0.911724 2 N s Vector 441 Occ=0.000000D+00 E= 5.023106D+00 MO Center= -6.4D-01, -1.5D+00, -3.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.727067 11 C s 98 -1.763578 4 C px 223 1.594923 9 C s 51 -1.518497 2 N dyz 57 1.383589 2 N dyz 282 -1.291315 11 C px 169 -1.277257 7 C s 310 -1.277352 12 N s 253 1.208323 10 C px 100 -1.121241 4 C pz Vector 442 Occ=0.000000D+00 E= 5.043562D+00 MO Center= -1.1D+00, 1.4D+00, -3.1D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 438 1.474361 16 N dyz 444 -1.365919 16 N dyz 223 -1.138127 9 C s 194 0.920980 8 C s 254 0.893416 10 C py 126 -0.846340 5 C s 281 0.805637 11 C s 39 0.800135 2 N s 132 -0.767204 5 C py 210 0.718967 8 C dxz Vector 443 Occ=0.000000D+00 E= 5.059851D+00 MO Center= 2.3D+00, 4.6D-02, 9.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 4.966030 10 C py 281 4.523572 11 C s 223 -4.190516 9 C s 283 2.388001 11 C py 224 -2.230587 9 C px 282 1.595214 11 C px 225 1.544823 9 C py 99 -1.512973 4 C py 319 -1.186046 12 N dxy 325 1.039061 12 N dxy Vector 444 Occ=0.000000D+00 E= 5.112578D+00 MO Center= 2.5D+00, -7.2D-02, 9.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.894266 9 C s 281 -2.737850 11 C s 343 2.585877 13 O s 372 -2.324712 14 O s 316 -1.956729 12 N py 317 1.741030 12 N pz 98 1.366693 4 C px 104 1.288874 4 C pz 39 1.256900 2 N s 195 -1.243179 8 C px Vector 445 Occ=0.000000D+00 E= 5.127118D+00 MO Center= 6.7D-01, -3.0D-01, 3.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 3.483234 11 C dxy 126 -3.357093 5 C s 39 3.148769 2 N s 281 -2.829767 11 C s 112 2.628842 4 C dxy 535 2.264497 22 H s 426 2.062591 16 N s 223 -1.933127 9 C s 257 1.912324 10 C px 99 1.863266 4 C py Vector 446 Occ=0.000000D+00 E= 5.136079D+00 MO Center= 3.3D-01, 1.4D+00, 5.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 1.405330 16 N s 200 -1.281905 8 C py 126 -1.233028 5 C s 316 1.142552 12 N py 223 -1.045725 9 C s 72 1.034660 3 O s 372 1.034749 14 O s 459 -1.033600 17 O s 454 -1.028164 17 O pz 112 0.920891 4 C dxy Vector 447 Occ=0.000000D+00 E= 5.146332D+00 MO Center= 5.6D-01, -1.8D+00, 1.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.543261 7 C s 199 1.407481 8 C px 133 1.221668 5 C pz 223 -1.127222 9 C s 9 1.070809 1 O pz 130 -1.071503 5 C s 257 0.981485 10 C px 281 -0.932779 11 C s 228 -0.918030 9 C px 195 0.912552 8 C px Vector 448 Occ=0.000000D+00 E= 5.154251D+00 MO Center= 1.6D-01, -4.6D-01, 1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.651286 10 C px 316 -1.409073 12 N py 372 -1.356929 14 O s 126 1.323352 5 C s 343 1.232489 13 O s 194 -1.145614 8 C s 44 -1.127186 2 N px 286 -1.043763 11 C px 14 1.017927 1 O s 102 1.008061 4 C px Vector 449 Occ=0.000000D+00 E= 5.165085D+00 MO Center= 4.5D-01, -6.1D-02, 4.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.710515 2 N px 72 1.610915 3 O s 14 -1.545060 1 O s 223 1.441804 9 C s 257 -1.403106 10 C px 39 1.351643 2 N s 426 -1.305795 16 N s 97 -1.258722 4 C s 254 -1.145629 10 C py 112 1.007787 4 C dxy Vector 450 Occ=0.000000D+00 E= 5.166134D+00 MO Center= -1.3D+00, -1.2D+00, -4.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 1.748962 4 C dxy 128 -1.697599 5 C py 39 1.688727 2 N s 126 -1.523370 5 C s 296 1.232393 11 C dxy 281 -1.074302 11 C s 287 1.074389 11 C py 98 1.065315 4 C px 104 -1.068472 4 C pz 67 -1.029512 3 O pz Vector 451 Occ=0.000000D+00 E= 5.173932D+00 MO Center= -2.7D-01, 9.1D-01, -5.4D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.158087 16 N s 194 -2.027218 8 C s 169 -1.871786 7 C s 281 1.874576 11 C s 238 -1.462402 9 C dxy 98 -1.443162 4 C px 253 1.381847 10 C px 126 -1.331309 5 C s 128 1.271080 5 C py 250 -1.271958 10 C py Vector 452 Occ=0.000000D+00 E= 5.180410D+00 MO Center= -1.5D-01, -2.0D-01, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 -1.781895 10 C px 281 -1.743261 11 C s 126 1.648341 5 C s 194 1.631196 8 C s 426 -1.630281 16 N s 430 -1.460689 16 N s 310 1.386135 12 N s 282 1.303918 11 C px 98 1.134113 4 C px 238 1.108769 9 C dxy Vector 453 Occ=0.000000D+00 E= 5.187296D+00 MO Center= 4.8D-01, 9.2D-01, 4.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 2.691679 12 N s 252 2.219475 10 C s 257 -2.134188 10 C px 126 -2.105632 5 C s 165 1.970566 7 C s 259 -1.965024 10 C pz 230 1.830275 9 C pz 426 1.679071 16 N s 372 -1.565249 14 O s 201 -1.473704 8 C pz Vector 454 Occ=0.000000D+00 E= 5.197389D+00 MO Center= 9.3D-01, -9.0D-03, 1.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 4.223977 12 N s 257 -3.491948 10 C px 97 -2.151048 4 C s 169 1.965478 7 C s 296 1.841035 11 C dxy 228 1.827222 9 C px 286 1.736124 11 C px 194 -1.720593 8 C s 253 1.640070 10 C px 130 -1.549945 5 C s Vector 455 Occ=0.000000D+00 E= 5.202419D+00 MO Center= -8.0D-01, -7.0D-01, -3.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 2.595876 3 O s 44 2.367272 2 N px 195 1.911077 8 C px 223 -1.917257 9 C s 39 -1.872321 2 N s 426 1.857120 16 N s 431 1.814829 16 N px 488 1.735990 18 O s 102 -1.712443 4 C px 267 1.666965 10 C dxy Vector 456 Occ=0.000000D+00 E= 5.221645D+00 MO Center= -1.2D+00, -7.7D-01, -1.1D+00, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.771934 2 N s 72 -4.228375 3 O s 44 -3.169551 2 N px 132 2.908408 5 C py 102 2.624587 4 C px 194 2.548076 8 C s 430 -2.378770 16 N s 126 -2.250309 5 C s 286 -2.041146 11 C px 169 1.916855 7 C s Vector 457 Occ=0.000000D+00 E= 5.222632D+00 MO Center= -1.6D-01, 7.0D-01, -4.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.770906 16 N s 169 3.518077 7 C s 126 -3.130350 5 C s 314 -2.932178 12 N s 488 -2.910067 18 O s 199 2.751636 8 C px 97 2.560979 4 C s 257 2.534659 10 C px 130 -1.889533 5 C s 253 -1.814559 10 C px Vector 458 Occ=0.000000D+00 E= 5.230540D+00 MO Center= -5.5D-01, -2.3D+00, -5.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.319851 1 O s 43 -3.607854 2 N s 45 2.655796 2 N py 169 -2.633180 7 C s 44 -2.189304 2 N px 430 -2.048368 16 N s 535 -1.834064 22 H s 223 -1.691889 9 C s 39 1.666090 2 N s 126 -1.669761 5 C s Vector 459 Occ=0.000000D+00 E= 5.260010D+00 MO Center= -4.9D-01, 1.9D+00, 1.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 4.985593 17 O s 314 3.691715 12 N s 430 -3.167659 16 N s 432 -3.117776 16 N py 195 2.836761 8 C px 224 2.730503 9 C px 310 -2.389921 12 N s 431 -2.192956 16 N px 254 -2.063129 10 C py 194 2.015396 8 C s Vector 460 Occ=0.000000D+00 E= 5.275442D+00 MO Center= -1.8D+00, 1.2D+00, -8.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 3.964729 18 O s 430 -3.471321 16 N s 431 2.987774 16 N px 43 2.355736 2 N s 132 2.141414 5 C py 72 -1.751098 3 O s 199 -1.501962 8 C px 131 -1.492036 5 C px 459 -1.357683 17 O s 228 1.290178 9 C px Vector 461 Occ=0.000000D+00 E= 5.287053D+00 MO Center= 1.4D-01, -6.2D-01, -3.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.399418 12 N s 314 -4.063733 12 N s 43 3.771561 2 N s 223 -3.765569 9 C s 253 -2.687116 10 C px 195 2.115744 8 C px 72 -2.001399 3 O s 224 1.990393 9 C px 252 1.898425 10 C s 281 -1.860597 11 C s Vector 462 Occ=0.000000D+00 E= 5.319121D+00 MO Center= 1.0D-01, -7.1D-01, -9.0D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.702457 5 C s 310 -4.122238 12 N s 314 3.857454 12 N s 43 3.588907 2 N s 72 -2.771414 3 O s 39 -2.644500 2 N s 130 -2.600616 5 C s 122 -2.287483 5 C s 281 2.142542 11 C s 44 -1.990289 2 N px Vector 463 Occ=0.000000D+00 E= 5.450785D+00 MO Center= 2.2D+00, -1.8D-01, 7.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.106236 2 N s 267 2.573341 10 C dxy 325 2.539052 12 N dxy 223 -2.308902 9 C s 426 1.526623 16 N s 328 1.333626 12 N dyz 326 -1.268942 12 N dxz 343 -1.267302 13 O s 310 -1.229504 12 N s 194 -1.159956 8 C s Vector 464 Occ=0.000000D+00 E= 5.498659D+00 MO Center= 1.1D-01, -1.0D+00, 1.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.526140 2 N s 126 -4.997367 5 C s 426 4.418289 16 N s 99 2.938477 4 C py 93 -2.196250 4 C s 314 2.114306 12 N s 281 -2.002935 11 C s 277 1.956220 11 C s 310 -1.919097 12 N s 43 -1.841476 2 N s Vector 465 Occ=0.000000D+00 E= 5.533378D+00 MO Center= -9.8D-01, 7.4D-01, -1.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 10.373722 16 N s 39 -6.200754 2 N s 223 -5.060822 9 C s 196 -4.121093 8 C py 225 3.422822 9 C py 430 -3.091335 16 N s 254 2.804431 10 C py 281 2.764808 11 C s 99 -2.619473 4 C py 422 -2.386376 16 N s Vector 466 Occ=0.000000D+00 E= 5.602438D+00 MO Center= 2.0D+00, 5.5D-02, 8.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.417376 12 N s 253 -3.312288 10 C px 248 -2.819609 10 C s 426 -2.816926 16 N s 311 -2.786764 12 N px 269 -2.347716 10 C dyy 223 -2.160720 9 C s 194 1.940132 8 C s 224 1.797871 9 C px 39 -1.762778 2 N s Vector 467 Occ=0.000000D+00 E= 5.628963D+00 MO Center= -7.7D-01, -1.2D-01, -6.1D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.418841 7 C s 126 -2.347135 5 C s 430 2.172255 16 N s 196 -2.027244 8 C py 441 -1.971673 16 N dxy 54 1.913614 2 N dxy 43 1.890273 2 N s 194 1.838222 8 C s 209 1.738999 8 C dxy 130 -1.676684 5 C s Vector 468 Occ=0.000000D+00 E= 5.646479D+00 MO Center= -1.5D+00, -2.6D-01, -3.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.726739 2 N dxy 441 2.492395 16 N dxy 430 -2.259217 16 N s 195 -2.011395 8 C px 196 1.952845 8 C py 223 1.911055 9 C s 428 1.763229 16 N py 43 1.671022 2 N s 99 1.642249 4 C py 41 1.456893 2 N py Vector 469 Occ=0.000000D+00 E= 5.686062D+00 MO Center= -8.5D-01, -1.6D-01, -7.0D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.405168 4 C dxy 209 2.846180 8 C dxy 97 -2.403227 4 C s 281 2.104380 11 C s 296 1.896205 11 C dxy 56 -1.808880 2 N dyy 443 1.786877 16 N dyy 267 1.692705 10 C dxy 212 1.608639 8 C dyz 41 -1.600525 2 N py Vector 470 Occ=0.000000D+00 E= 5.792129D+00 MO Center= -1.2D+00, -2.9D-01, -2.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.266819 5 C s 122 -3.499051 5 C s 112 -3.333572 4 C dxy 194 -3.282320 8 C s 252 -2.573600 10 C s 296 -2.463443 11 C dxy 97 -2.274019 4 C s 196 2.269572 8 C py 238 2.205135 9 C dxy 211 2.116390 8 C dyy Vector 471 Occ=0.000000D+00 E= 6.008048D+00 MO Center= 8.4D-01, 2.2D+00, 7.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.736045 10 C s 225 3.958426 9 C py 196 -3.505296 8 C py 126 -2.904556 5 C s 281 -2.622055 11 C s 426 2.439786 16 N s 401 -2.294148 15 O s 223 -2.032721 9 C s 546 1.965439 23 H s 253 -1.912326 10 C px Vector 472 Occ=0.000000D+00 E= 6.213808D+00 MO Center= -1.6D-01, 2.3D+00, 4.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.563178 8 C s 252 2.214535 10 C s 238 -2.011669 9 C dxy 224 1.996797 9 C px 223 -1.851597 9 C s 426 1.790083 16 N s 196 -1.695790 8 C py 195 1.541860 8 C px 221 -1.427872 9 C py 441 -1.434911 16 N dxy Vector 473 Occ=0.000000D+00 E= 6.299108D+00 MO Center= 2.8D+00, -8.1D-03, 1.1D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 2.670979 12 N s 306 -1.896790 12 N s 327 -1.396860 12 N dyy 329 -1.303686 12 N dzz 314 -1.271936 12 N s 367 -1.100082 14 O pz 307 -1.006945 12 N px 328 1.006013 12 N dyz 336 -0.975959 13 O px 97 -0.968781 4 C s Vector 474 Occ=0.000000D+00 E= 6.319739D+00 MO Center= -7.6D-02, 1.8D+00, 4.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.273658 10 C s 209 -2.947934 8 C dxy 238 -2.813920 9 C dxy 281 -2.439454 11 C s 223 -2.224786 9 C s 194 2.173042 8 C s 430 1.612181 16 N s 97 1.531215 4 C s 126 -1.478525 5 C s 237 1.480452 9 C dxx Vector 475 Occ=0.000000D+00 E= 6.371172D+00 MO Center= -1.1D+00, -2.4D+00, -4.6D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.093937 4 C dxy 39 -1.877604 2 N s 43 1.754561 2 N s 53 1.621286 2 N dxx 111 -1.615307 4 C dxx 65 -1.495462 3 O px 54 -1.466657 2 N dxy 238 -1.444881 9 C dxy 113 -1.433332 4 C dxz 143 1.396508 5 C dyy Vector 476 Occ=0.000000D+00 E= 6.471226D+00 MO Center= -2.0D+00, 2.1D+00, -1.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.977958 16 N px 481 1.870865 18 O px 440 -1.497872 16 N dxx 488 1.475079 18 O s 498 1.455174 18 O dxx 223 1.116356 9 C s 459 -1.031781 17 O s 477 -0.998246 18 O px 196 -0.903288 8 C py 209 0.878590 8 C dxy Vector 477 Occ=0.000000D+00 E= 6.501154D+00 MO Center= -1.2D+00, -2.9D+00, -4.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.842875 2 N px 98 -1.464466 4 C px 14 -1.324030 1 O s 8 -1.305015 1 O py 54 -1.309197 2 N dxy 65 1.250941 3 O px 126 -1.198958 5 C s 37 -1.184070 2 N py 40 1.185451 2 N px 25 1.114418 1 O dxy Vector 478 Occ=0.000000D+00 E= 6.506491D+00 MO Center= 3.1D+00, -5.6D-02, 1.1D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 -1.692857 12 N pz 308 1.678533 12 N py 325 1.541801 12 N dxy 372 1.371684 14 O s 343 -1.318217 13 O s 386 -1.262114 14 O dyz 313 -1.224605 12 N pz 339 -1.126814 13 O s 367 -1.110128 14 O pz 354 -1.097484 13 O dxy Vector 479 Occ=0.000000D+00 E= 6.863819D+00 MO Center= 3.0D+00, -3.5D-01, 1.3D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 1.036582 9 C px 97 1.029679 4 C s 194 1.028166 8 C s 126 0.996997 5 C s 282 1.000337 11 C px 281 -0.937488 11 C s 98 0.899971 4 C px 378 0.855023 14 O dxz 252 -0.841509 10 C s 310 0.796499 12 N s Vector 480 Occ=0.000000D+00 E= 6.866302D+00 MO Center= -6.0D-01, -3.4D+00, -2.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.184911 1 O dxz 22 0.809583 1 O dyz 223 0.617053 9 C s 97 -0.589254 4 C s 26 -0.578746 1 O dxz 80 -0.555952 3 O dyz 18 -0.517779 1 O dxx 169 -0.514485 7 C s 23 0.479292 1 O dzz 195 -0.463119 8 C px Vector 481 Occ=0.000000D+00 E= 6.877367D+00 MO Center= -6.1D-01, 2.8D+00, 4.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.190004 17 O dxz 407 0.684736 15 O dxz 471 -0.592468 17 O dxz 169 -0.581180 7 C s 467 -0.566228 17 O dyz 194 -0.557977 8 C s 409 -0.530411 15 O dyz 430 0.495228 16 N s 281 0.446856 11 C s 496 0.448923 18 O dyz Vector 482 Occ=0.000000D+00 E= 6.891205D+00 MO Center= 3.0D+00, 9.9D-02, 1.0D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.228033 4 C s 194 -0.965213 8 C s 348 0.929337 13 O dxy 223 0.901943 9 C s 546 -0.871914 23 H s 281 -0.802044 11 C s 377 0.798486 14 O dxy 224 -0.767492 9 C px 195 -0.732288 8 C px 98 0.689328 4 C px Vector 483 Occ=0.000000D+00 E= 6.898595D+00 MO Center= -1.8D+00, 3.3D-01, -3.7D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 496 0.968483 18 O dyz 80 0.946766 3 O dyz 195 0.818112 8 C px 128 0.803178 5 C py 224 0.685256 9 C px 169 -0.558590 7 C s 223 -0.530887 9 C s 98 -0.499459 4 C px 502 -0.497754 18 O dyz 201 -0.493105 8 C pz Vector 484 Occ=0.000000D+00 E= 6.904687D+00 MO Center= -2.1D+00, -9.6D-01, -6.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.443145 7 C s 80 1.323342 3 O dyz 223 1.038387 9 C s 281 0.892972 11 C s 131 0.851161 5 C px 496 -0.848499 18 O dyz 252 -0.805251 10 C s 130 -0.774003 5 C s 148 0.736777 6 H s 194 -0.688265 8 C s Vector 485 Occ=0.000000D+00 E= 6.918819D+00 MO Center= 3.1D+00, -1.2D-01, 1.1D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.761096 11 C s 254 1.607668 10 C py 223 -1.123943 9 C s 312 -1.060860 12 N py 283 0.930279 11 C py 169 0.885281 7 C s 313 0.857209 12 N pz 252 -0.834755 10 C s 339 0.812756 13 O s 368 -0.795873 14 O s Vector 486 Occ=0.000000D+00 E= 6.942879D+00 MO Center= 3.2D+00, -1.5D-01, 1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.687417 12 N s 253 -2.218778 10 C px 310 1.979711 12 N s 126 -1.860119 5 C s 281 -1.186817 11 C s 372 -1.012789 14 O s 311 -0.938724 12 N px 283 -0.924436 11 C py 349 -0.906319 13 O dxz 225 0.891727 9 C py Vector 487 Occ=0.000000D+00 E= 6.978506D+00 MO Center= -5.1D-01, -3.3D+00, -2.2D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.824648 2 N s 281 2.593087 11 C s 252 -1.964197 10 C s 126 -1.788182 5 C s 97 -1.596544 4 C s 169 1.446028 7 C s 194 -1.416415 8 C s 253 1.316608 10 C px 254 1.114403 10 C py 165 1.065850 7 C s Vector 488 Occ=0.000000D+00 E= 7.019862D+00 MO Center= -2.1D+00, 2.1D+00, -1.8D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 2.376881 16 N s 223 -2.142547 9 C s 128 -2.001051 5 C py 165 1.988528 7 C s 99 -1.571144 4 C py 169 1.505252 7 C s 98 1.425100 4 C px 426 1.354490 16 N s 195 1.242769 8 C px 225 1.230788 9 C py Vector 489 Occ=0.000000D+00 E= 7.037267D+00 MO Center= -1.6D+00, -2.4D+00, -7.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -2.207478 11 C s 128 2.154007 5 C py 165 1.897914 7 C s 196 1.792408 8 C py 43 1.758159 2 N s 169 1.502620 7 C s 194 -1.429656 8 C s 129 1.357146 5 C pz 41 1.154635 2 N py 10 1.035665 1 O s Vector 490 Occ=0.000000D+00 E= 7.040968D+00 MO Center= -1.5D+00, 2.4D+00, 9.2D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -1.492087 7 C s 128 1.431324 5 C py 223 1.297801 9 C s 430 -1.112760 16 N s 281 1.074233 11 C s 165 -0.962706 7 C s 98 -0.954432 4 C px 99 0.939094 4 C py 252 -0.924647 10 C s 496 0.927279 18 O dyz Vector 491 Occ=0.000000D+00 E= 7.055625D+00 MO Center= -6.3D-01, -2.6D+00, -3.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.074047 1 O dyz 78 -0.801224 3 O dxz 128 -0.801290 5 C py 28 -0.743384 1 O dyz 169 -0.674113 7 C s 84 0.590990 3 O dxz 126 0.577626 5 C s 314 -0.562227 12 N s 252 -0.549562 10 C s 81 -0.510929 3 O dzz Vector 492 Occ=0.000000D+00 E= 7.063957D+00 MO Center= 2.1D+00, -6.0D-01, 7.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -1.578809 11 C s 98 1.448586 4 C px 224 1.450516 9 C px 195 1.408481 8 C px 126 1.312937 5 C s 314 -1.198625 12 N s 282 1.109771 11 C px 97 0.927419 4 C s 252 -0.812994 10 C s 169 0.801587 7 C s Vector 493 Occ=0.000000D+00 E= 7.079388D+00 MO Center= -1.1D+00, 2.4D+00, 2.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.322777 9 C s 467 -0.984453 17 O dyz 494 0.974650 18 O dxz 169 -0.934664 7 C s 195 -0.884360 8 C px 165 -0.788708 7 C s 197 -0.723692 8 C pz 409 0.699079 15 O dyz 473 0.640281 17 O dyz 500 -0.633695 18 O dxz Vector 494 Occ=0.000000D+00 E= 7.088984D+00 MO Center= 2.2D+00, -5.4D-01, 9.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 -2.092355 10 C py 223 1.923408 9 C s 281 -1.808551 11 C s 225 -1.260577 9 C py 196 1.021201 8 C py 126 0.959891 5 C s 224 0.901802 9 C px 128 0.821517 5 C py 283 -0.808192 11 C py 312 0.710765 12 N py Vector 495 Occ=0.000000D+00 E= 7.093664D+00 MO Center= -4.4D-01, -2.0D+00, -1.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.158815 11 C s 169 -0.960265 7 C s 78 0.943874 3 O dxz 223 -0.904585 9 C s 254 0.828323 10 C py 22 0.766404 1 O dyz 20 -0.656385 1 O dxz 165 -0.633162 7 C s 84 -0.624740 3 O dxz 100 -0.569873 4 C pz Vector 496 Occ=0.000000D+00 E= 7.103957D+00 MO Center= 2.8D-01, 1.5D+00, 5.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 409 1.132534 15 O dyz 126 1.121167 5 C s 281 -1.019913 11 C s 415 -0.811507 15 O dyz 169 0.793716 7 C s 252 0.720405 10 C s 406 -0.668857 15 O dxy 494 -0.592651 18 O dxz 133 0.584155 5 C pz 410 0.567020 15 O dzz Vector 497 Occ=0.000000D+00 E= 7.116833D+00 MO Center= 5.5D-02, 2.4D+00, 6.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 1.104951 15 O dxz 465 -0.780743 17 O dxz 413 -0.765727 15 O dxz 223 0.647337 9 C s 494 0.614391 18 O dxz 471 0.499161 17 O dxz 405 -0.491243 15 O dxx 500 -0.490114 18 O dxz 467 0.486799 17 O dyz 212 0.466830 8 C dyz Vector 498 Occ=0.000000D+00 E= 7.173769D+00 MO Center= 2.6D+00, -5.8D-01, 1.0D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.869996 9 C s 281 -2.534968 11 C s 254 -2.205004 10 C py 225 -0.876945 9 C py 378 0.843450 14 O dxz 313 0.828139 12 N pz 351 -0.810652 13 O dyz 283 -0.777102 11 C py 195 -0.739925 8 C px 339 0.692071 13 O s Vector 499 Occ=0.000000D+00 E= 7.189544D+00 MO Center= -7.8D-01, -2.7D+00, -3.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.550109 11 C s 254 1.884425 10 C py 128 -1.514518 5 C py 283 1.504518 11 C py 252 -1.285987 10 C s 77 1.166238 3 O dxy 196 -1.172053 8 C py 97 -1.127085 4 C s 99 -1.070200 4 C py 165 -0.857659 7 C s Vector 500 Occ=0.000000D+00 E= 7.209335D+00 MO Center= -1.7D+00, 2.5D+00, 3.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.912851 8 C s 281 -1.358289 11 C s 493 1.346608 18 O dxy 224 1.076107 9 C px 128 -1.066699 5 C py 464 -1.061291 17 O dxy 499 -0.991789 18 O dxy 223 -0.880181 9 C s 253 -0.825206 10 C px 470 0.816578 17 O dxy Vector 501 Occ=0.000000D+00 E= 7.264055D+00 MO Center= 3.0D+00, 6.0D-02, 1.2D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.678220 9 C s 310 -1.673266 12 N s 311 1.672202 12 N px 253 1.327787 10 C px 378 -1.066201 14 O dxz 384 0.982273 14 O dxz 266 0.792538 10 C dxx 377 0.771117 14 O dxy 169 -0.757129 7 C s 248 0.737869 10 C s Vector 502 Occ=0.000000D+00 E= 7.279989D+00 MO Center= -6.4D-01, 2.6D+00, 4.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.530432 16 N s 455 -2.158296 17 O s 238 1.092653 9 C dxy 195 0.926591 8 C px 126 0.910622 5 C s 457 0.842759 17 O py 546 0.841229 23 H s 209 0.831911 8 C dxy 190 -0.827065 8 C s 474 0.824692 17 O dzz Vector 503 Occ=0.000000D+00 E= 7.338548D+00 MO Center= -1.2D+00, -2.1D+00, -3.9D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.619143 2 N s 99 3.066300 4 C py 43 2.599333 2 N s 41 2.336729 2 N py 223 2.153335 9 C s 97 -1.586067 4 C s 126 -1.517576 5 C s 169 1.510243 7 C s 430 1.486420 16 N s 283 -1.352998 11 C py Vector 504 Occ=0.000000D+00 E= 7.357418D+00 MO Center= -1.0D+00, 1.8D+00, 1.9D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 3.639204 16 N s 426 3.226840 16 N s 194 -2.537052 8 C s 281 2.419100 11 C s 397 2.413795 15 O s 195 2.396499 8 C px 428 -2.142749 16 N py 39 -1.944219 2 N s 252 -1.901991 10 C s 128 1.556466 5 C py Vector 505 Occ=0.000000D+00 E= 7.490048D+00 MO Center= 7.4D-01, 1.9D+00, 7.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.625691 15 O s 252 -5.375174 10 C s 225 -5.311132 9 C py 426 -4.584561 16 N s 196 3.904998 8 C py 126 3.590398 5 C s 223 3.206657 9 C s 219 -2.791539 9 C s 253 2.494779 10 C px 398 -2.467753 15 O px Vector 506 Occ=0.000000D+00 E= 7.502198D+00 MO Center= 2.8D+00, 3.4D-01, 9.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 4.280428 13 O s 397 3.557513 15 O s 368 -3.402976 14 O s 223 2.778673 9 C s 225 -2.438612 9 C py 313 2.450032 12 N pz 252 -2.280329 10 C s 312 -2.123750 12 N py 340 -1.538132 13 O px 169 1.488329 7 C s Vector 507 Occ=0.000000D+00 E= 7.517777D+00 MO Center= 6.6D-02, 1.7D+00, 4.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 2.415259 12 N s 484 -2.413677 18 O s 430 -2.256257 16 N s 455 -2.211128 17 O s 368 1.691307 14 O s 252 -1.657038 10 C s 126 1.586347 5 C s 339 1.408787 13 O s 257 -1.383038 10 C px 428 1.310680 16 N py Vector 508 Occ=0.000000D+00 E= 7.522680D+00 MO Center= 1.5D+00, -3.5D-01, 7.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -3.021250 12 N s 368 -3.006669 14 O s 253 2.865042 10 C px 281 2.802509 11 C s 397 2.429114 15 O s 194 -2.176315 8 C s 223 2.170857 9 C s 311 2.177558 12 N px 10 -2.051061 1 O s 225 -2.026908 9 C py Vector 509 Occ=0.000000D+00 E= 7.533303D+00 MO Center= -8.6D-01, -2.3D+00, -3.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.347883 2 N s 68 2.948560 3 O s 10 2.735488 1 O s 41 1.753333 2 N py 314 -1.626270 12 N s 69 1.511285 3 O px 35 -1.479186 2 N s 252 1.427586 10 C s 426 1.365062 16 N s 339 -1.311635 13 O s Vector 510 Occ=0.000000D+00 E= 7.566551D+00 MO Center= -1.1D+00, -8.2D-01, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.053578 1 O s 68 -4.043217 3 O s 98 3.490164 4 C px 40 -3.417218 2 N px 223 3.041749 9 C s 455 -3.033947 17 O s 281 -2.743006 11 C s 195 -2.630000 8 C px 41 2.359268 2 N py 484 2.180110 18 O s Vector 511 Occ=0.000000D+00 E= 7.576714D+00 MO Center= -1.5D+00, 7.3D-01, -1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.287955 5 C s 484 -4.245242 18 O s 455 4.200984 17 O s 427 -3.903719 16 N px 223 -3.690243 9 C s 195 3.621657 8 C px 98 3.225707 4 C px 281 -3.181985 11 C s 10 3.098174 1 O s 68 -3.076974 3 O s Vector 512 Occ=0.000000D+00 E= 7.661742D+00 MO Center= 3.4D-01, 2.5D+00, 7.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.768716 8 C s 223 -2.816662 9 C s 224 2.631896 9 C px 545 -2.248974 23 H s 484 -2.223153 18 O s 399 2.155578 15 O py 430 -2.161789 16 N s 126 1.914323 5 C s 427 -1.843313 16 N px 195 1.668340 8 C px Vector 513 Occ=0.000000D+00 E= 7.682420D+00 MO Center= 4.3D-01, 2.5D+00, 7.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 2.754827 16 N s 401 -2.658497 15 O s 224 2.631846 9 C px 195 2.549179 8 C px 412 -2.048588 15 O dxy 551 -1.912907 23 H px 399 1.835895 15 O py 223 -1.590780 9 C s 484 1.491246 18 O s 281 -1.478079 11 C s Vector 514 Occ=0.000000D+00 E= 8.758289D+00 MO Center= 7.9D-01, -3.6D-01, 2.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.171614 11 C s 248 3.722114 10 C s 314 -3.698566 12 N s 252 3.471381 10 C s 219 3.112485 9 C s 97 2.949310 4 C s 223 2.653167 9 C s 281 2.606585 11 C s 169 2.514910 7 C s 93 1.942001 4 C s Vector 515 Occ=0.000000D+00 E= 8.813355D+00 MO Center= 1.7D-01, 1.3D-01, 1.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 3.991161 9 C s 194 3.666673 8 C s 223 3.482728 9 C s 97 -3.295380 4 C s 277 -3.066834 11 C s 190 2.962428 8 C s 93 -2.780188 4 C s 43 2.226328 2 N s 430 -2.210233 16 N s 236 -2.002404 9 C dzz Vector 516 Occ=0.000000D+00 E= 8.942885D+00 MO Center= -1.6D-01, -8.2D-03, -4.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.977937 10 C s 194 -4.518502 8 C s 165 4.418608 7 C s 97 -3.730559 4 C s 248 3.299841 10 C s 190 -3.050206 8 C s 430 2.997015 16 N s 161 2.883946 7 C s 43 2.686440 2 N s 93 -2.577036 4 C s Vector 517 Occ=0.000000D+00 E= 8.978355D+00 MO Center= -9.5D-01, -5.2D-02, -1.5D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.674782 7 C s 169 6.347275 7 C s 126 -5.825138 5 C s 161 4.336672 7 C s 130 -2.737624 5 C s 252 -2.614693 10 C s 173 -2.549411 7 C dxx 176 -2.546817 7 C dyy 179 -2.549439 7 C dxx 182 -2.552860 7 C dyy Vector 518 Occ=0.000000D+00 E= 9.014404D+00 MO Center= -1.2D+00, -6.2D-03, -8.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.394285 5 C s 122 4.350781 5 C s 169 3.874119 7 C s 140 -3.109908 5 C dxx 143 -3.006801 5 C dyy 145 -2.948061 5 C dzz 139 -2.825933 5 C dzz 134 -2.791701 5 C dxx 137 -2.791264 5 C dyy 161 2.772102 7 C s Vector 519 Occ=0.000000D+00 E= 9.031700D+00 MO Center= -3.7D-02, 1.6D-02, 1.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.927022 8 C s 223 -6.781379 9 C s 97 -4.722684 4 C s 281 3.520381 11 C s 93 -2.965530 4 C s 126 -2.684342 5 C s 190 2.579467 8 C s 219 -2.559375 9 C s 252 2.299823 10 C s 277 2.244983 11 C s Vector 520 Occ=0.000000D+00 E= 9.138836D+00 MO Center= 4.6D-01, -4.9D-01, 1.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.958774 11 C s 252 -7.338012 10 C s 97 -7.004081 4 C s 223 5.893682 9 C s 194 -4.714054 8 C s 126 4.473304 5 C s 277 2.931628 11 C s 248 -2.485574 10 C s 93 -2.219761 4 C s 300 -1.865695 11 C dzz Vector 521 Occ=0.000000D+00 E= 1.282693D+01 MO Center= 2.6D+00, -1.5D-01, 9.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.080916 12 N s 306 6.732763 12 N s 318 -3.198788 12 N dxx 321 -3.187957 12 N dyy 323 -3.200529 12 N dzz 327 -2.659538 12 N dyy 324 -2.615153 12 N dxx 329 -2.595580 12 N dzz 302 -1.834524 12 N s 257 -1.461677 10 C px Vector 522 Occ=0.000000D+00 E= 1.285273D+01 MO Center= -1.1D+00, -1.5D+00, -3.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.646971 2 N s 35 5.850537 2 N s 426 -3.537852 16 N s 422 -3.193813 16 N s 47 -2.801204 2 N dxx 50 -2.810670 2 N dyy 52 -2.814998 2 N dzz 53 -2.356982 2 N dxx 58 -2.360525 2 N dzz 56 -2.309238 2 N dyy Vector 523 Occ=0.000000D+00 E= 1.288582D+01 MO Center= -1.4D+00, 1.1D+00, -1.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.460957 16 N s 422 5.767320 16 N s 39 4.040035 2 N s 35 3.085564 2 N s 434 -2.841833 16 N dxx 437 -2.849910 16 N dyy 439 -2.853834 16 N dzz 445 -2.496822 16 N dzz 440 -2.483000 16 N dxx 443 -2.454316 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.786340D+01 MO Center= 3.2D+00, -8.7D-02, 1.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.387342 12 N s 364 5.369595 14 O s 335 5.315436 13 O s 339 4.910394 13 O s 368 4.852930 14 O s 372 -3.918357 14 O s 343 -3.795930 13 O s 376 -2.338333 14 O dxx 379 -2.341017 14 O dyy 381 -2.343833 14 O dzz Vector 525 Occ=0.000000D+00 E= 1.794206D+01 MO Center= -1.1D+00, -5.3D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.052481 2 N s 430 -4.363461 16 N s 64 4.007167 3 O s 68 3.901555 3 O s 6 3.840792 1 O s 10 3.696807 1 O s 14 -3.398950 1 O s 72 -3.290117 3 O s 397 3.288772 15 O s 451 -3.134173 17 O s Vector 526 Occ=0.000000D+00 E= 1.796159D+01 MO Center= -1.3D+00, 1.8D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.601571 2 N s 430 6.540316 16 N s 451 4.207776 17 O s 455 4.136006 17 O s 10 3.822713 1 O s 6 3.782625 1 O s 459 -3.603806 17 O s 14 -3.427150 1 O s 480 3.404342 18 O s 484 3.272480 18 O s Vector 527 Occ=0.000000D+00 E= 1.802292D+01 MO Center= 7.2D-02, 2.0D+00, 5.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.828069 15 O s 393 5.922379 15 O s 430 4.931287 16 N s 488 -4.551699 18 O s 484 4.150507 18 O s 223 4.030310 9 C s 480 3.906862 18 O s 252 -2.787546 10 C s 225 -2.697479 9 C py 405 -2.698342 15 O dxx Vector 528 Occ=0.000000D+00 E= 1.809495D+01 MO Center= 3.1D+00, 2.1D-02, 1.2D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 6.634077 13 O s 372 -6.555941 14 O s 339 -5.801568 13 O s 368 5.620851 14 O s 335 -5.212523 13 O s 364 5.069013 14 O s 317 3.350327 12 N pz 316 -3.294733 12 N py 347 2.345248 13 O dxx 350 2.340831 13 O dyy Vector 529 Occ=0.000000D+00 E= 1.815016D+01 MO Center= -1.3D+00, -2.9D+00, -5.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.821521 1 O s 72 -7.737777 3 O s 68 6.085903 3 O s 10 -5.989548 1 O s 44 -5.347991 2 N px 64 5.095916 3 O s 6 -5.037975 1 O s 45 3.002067 2 N py 76 -2.322868 3 O dxx 79 -2.314390 3 O dyy Vector 530 Occ=0.000000D+00 E= 1.818301D+01 MO Center= -1.4D+00, 2.5D+00, 1.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 7.964886 17 O s 488 -7.016284 18 O s 455 -6.232434 17 O s 484 5.570748 18 O s 451 -4.934661 17 O s 431 -4.587733 16 N px 480 4.473500 18 O s 432 -3.607893 16 N py 397 -2.822342 15 O s 433 -2.318233 16 N pz Vector 531 Occ=0.000000D+00 E= 3.552178D+01 MO Center= -1.1D+00, -3.5D-02, -1.9D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.927704 7 C s 169 6.672242 7 C s 161 5.223660 7 C s 126 4.867392 5 C s 157 -4.105700 7 C s 133 2.984244 5 C pz 130 -2.817524 5 C s 184 -2.745146 7 C dzz 182 -2.597282 7 C dyy 252 2.607974 10 C s Vector 532 Occ=0.000000D+00 E= 3.560882D+01 MO Center= 3.9D-01, -3.4D-01, 2.9D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.416532 8 C s 277 4.238727 11 C s 97 4.022469 4 C s 314 -3.972101 12 N s 252 3.682069 10 C s 165 -3.225092 7 C s 219 2.870297 9 C s 281 2.734399 11 C s 273 -2.692958 11 C s 126 2.378970 5 C s Vector 533 Occ=0.000000D+00 E= 3.615761D+01 MO Center= 4.9D-01, -1.3D-03, 2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.668566 9 C s 219 4.186160 9 C s 277 -3.992246 11 C s 281 -3.300691 11 C s 215 -3.082668 9 C s 273 2.800237 11 C s 237 -2.352099 9 C dxx 97 -2.244201 4 C s 190 2.122275 8 C s 295 2.014376 11 C dxx Vector 534 Occ=0.000000D+00 E= 3.626204D+01 MO Center= -3.7D-01, 3.8D-01, -1.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.005511 8 C s 281 4.265067 11 C s 252 -4.155074 10 C s 126 -3.863878 5 C s 190 3.794053 8 C s 97 -3.617962 4 C s 165 3.555194 7 C s 186 -3.453149 8 C s 211 -2.885918 8 C dyy 430 -2.873213 16 N s Vector 535 Occ=0.000000D+00 E= 3.632594D+01 MO Center= -2.9D-01, -6.5D-01, -2.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.848250 4 C s 252 -4.707011 10 C s 223 4.494628 9 C s 126 -4.088793 5 C s 165 4.049981 7 C s 93 3.686350 4 C s 43 -3.335073 2 N s 89 -3.316310 4 C s 114 -2.751790 4 C dyy 111 -2.456674 4 C dxx Vector 536 Occ=0.000000D+00 E= 3.674411D+01 MO Center= 1.5D-01, -9.0D-02, -7.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.100087 10 C s 126 -5.421746 5 C s 248 4.620656 10 C s 122 -4.269669 5 C s 223 -4.054135 9 C s 165 3.430878 7 C s 281 -3.400096 11 C s 244 -3.261615 10 C s 118 3.098939 5 C s 266 -2.415994 10 C dxx Vector 537 Occ=0.000000D+00 E= 3.685512D+01 MO Center= -1.5D-01, -4.5D-02, -1.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.372488 4 C s 194 4.239986 8 C s 223 -4.253779 9 C s 126 3.935212 5 C s 281 -3.841676 11 C s 165 -3.187333 7 C s 190 3.044614 8 C s 93 2.907120 4 C s 219 -2.850435 9 C s 277 -2.585630 11 C s Vector 538 Occ=0.000000D+00 E= 5.106571D+01 MO Center= -8.9D-01, -1.2D+00, -2.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.897975 2 N s 426 -4.364931 16 N s 35 4.339561 2 N s 31 -3.629337 2 N s 422 -2.771267 16 N s 418 2.327021 16 N s 58 -2.279769 2 N dzz 53 -2.230405 2 N dxx 56 -2.230472 2 N dyy 310 -2.201756 12 N s Vector 539 Occ=0.000000D+00 E= 5.116047D+01 MO Center= 1.8D+00, 4.4D-01, 7.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.137577 12 N s 306 4.836515 12 N s 426 -4.334642 16 N s 302 -3.954175 12 N s 422 -2.491639 16 N s 324 -2.440953 12 N dxx 327 -2.409170 12 N dyy 301 2.324400 12 N s 323 -2.327583 12 N dzz 329 -2.335642 12 N dzz Vector 540 Occ=0.000000D+00 E= 5.139026D+01 MO Center= -7.2D-01, 1.6D-01, -2.8D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.066110 16 N s 39 5.867025 2 N s 422 3.662419 16 N s 310 3.207161 12 N s 418 -3.206329 16 N s 35 3.085573 2 N s 31 -2.676462 2 N s 306 2.179221 12 N s 445 -2.147787 16 N dzz 440 -2.134370 16 N dxx Vector 541 Occ=0.000000D+00 E= 6.741409D+01 MO Center= 3.2D+00, -7.2D-02, 1.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.169897 12 N s 339 4.944490 13 O s 368 4.805676 14 O s 372 -4.194710 14 O s 343 -4.134768 13 O s 364 3.665860 14 O s 335 3.637117 13 O s 331 -3.049895 13 O s 360 -3.056410 14 O s 257 -2.358780 10 C px Vector 542 Occ=0.000000D+00 E= 6.778095D+01 MO Center= -1.2D+00, -2.4D+00, -4.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.168231 2 N s 10 4.938374 1 O s 14 -4.924032 1 O s 68 4.818605 3 O s 72 -4.564879 3 O s 103 3.454641 4 C py 6 3.421680 1 O s 64 3.347492 3 O s 2 -2.895971 1 O s 60 -2.830951 3 O s Vector 543 Occ=0.000000D+00 E= 6.789533D+01 MO Center= -1.4D+00, 1.9D+00, 8.0D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 9.163358 16 N s 455 5.011809 17 O s 459 -4.834756 17 O s 43 4.514368 2 N s 488 -4.479728 18 O s 484 4.398645 18 O s 451 3.466223 17 O s 480 3.054748 18 O s 447 -2.917287 17 O s 223 -2.885849 9 C s Vector 544 Occ=0.000000D+00 E= 6.817672D+01 MO Center= 6.6D-01, 1.4D+00, 7.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 5.906437 15 O s 488 -5.463441 18 O s 484 4.311316 18 O s 223 4.157220 9 C s 430 4.019238 16 N s 372 3.965139 14 O s 368 -3.890247 14 O s 343 -3.631568 13 O s 393 3.345289 15 O s 389 -2.968076 15 O s Vector 545 Occ=0.000000D+00 E= 6.833332D+01 MO Center= 2.0D+00, 6.8D-01, 8.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 6.403122 13 O s 372 -6.223274 14 O s 339 -5.298279 13 O s 368 4.735294 14 O s 488 -4.030219 18 O s 317 3.275942 12 N pz 335 -3.229108 13 O s 484 3.157798 18 O s 459 3.131729 17 O s 316 -3.082970 12 N py Vector 546 Occ=0.000000D+00 E= 6.851062D+01 MO Center= -1.4D+00, -3.0D+00, -5.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -9.026991 3 O s 14 8.931828 1 O s 68 6.514854 3 O s 44 -6.294325 2 N px 10 -6.157687 1 O s 64 3.625486 3 O s 45 3.527708 2 N py 6 -3.425066 1 O s 60 -3.169962 3 O s 2 2.996029 1 O s Vector 547 Occ=0.000000D+00 E= 6.879950D+01 MO Center= -5.6D-01, 2.5D+00, 3.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.635116 17 O s 488 -6.438694 18 O s 455 -6.384237 17 O s 397 -5.078461 15 O s 484 4.614724 18 O s 431 -4.545189 16 N px 432 -3.991582 16 N py 451 -3.260487 17 O s 447 2.918009 17 O s 393 -2.794084 15 O s center of mass -------------- x = 0.05807244 y = 0.00793002 z = 0.06262629 moments of inertia (a.u.) ------------------ 4112.497361977998 -19.646539647537 -1081.094067316991 -19.646539647537 3707.655824335317 -353.245339942002 -1081.094067316991 -353.245339942002 6290.411111105725 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 0.238803 -1.342627 -1.342627 2.924057 1 0 1 0 0.262590 -0.580760 -0.580760 1.424110 1 0 0 1 -0.543304 -0.737760 -0.737760 0.932215 2 2 0 0 -103.600874 -799.908787 -799.908787 1496.216700 2 1 1 0 -0.715959 -4.154939 -4.154939 7.593919 2 1 0 1 -9.134853 -285.707147 -285.707147 562.279440 2 0 2 0 -107.943818 -904.330629 -904.330629 1700.717440 2 0 1 1 -2.261447 -90.749080 -90.749080 179.236714 2 0 0 2 -77.813803 -249.927972 -249.927972 422.042142 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 19.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.888158 -6.982199 -0.359128 0.000835 -0.001772 0.000751 2 N -2.067181 -5.023060 -0.937859 0.000833 0.005003 0.001981 3 O -4.269239 -5.089497 -1.791418 -0.003655 -0.001211 -0.001665 4 C -0.916513 -2.638145 -0.627934 -0.000907 -0.008810 -0.003993 5 C -2.391461 -0.307605 -1.412382 -0.005933 -0.000565 -0.001903 6 H -4.345961 -0.507641 -0.813964 0.000635 -0.000362 -0.001466 7 C -2.404900 -0.014228 -4.307556 0.001130 -0.000075 0.002676 8 C -1.275494 2.044974 -0.177499 0.000349 0.009812 -0.001930 9 C 1.214607 2.106694 0.807442 0.000980 -0.001980 0.004404 10 C 2.588361 -0.172477 0.948498 0.001008 -0.001327 0.002489 11 C 1.461547 -2.490348 0.381393 0.005766 0.005890 -0.002256 12 N 5.141721 -0.169619 1.920407 0.002614 0.000544 0.001424 13 O 6.696612 1.231790 0.907717 -0.000431 -0.002005 -0.003632 14 O 5.628801 -1.624138 3.680858 -0.002781 0.001505 0.002388 15 O 2.180890 4.211845 1.723153 -0.001503 0.001907 0.000009 16 N -2.782108 4.142944 -0.025821 0.004825 -0.006694 0.000789 17 O -1.865562 6.253155 0.832479 -0.000481 0.003708 -0.000145 18 O -5.030816 4.085628 -0.730441 -0.004417 0.002745 0.000026 19 H -3.292900 -1.662704 -5.156844 0.000231 -0.000329 0.001481 20 H -0.484666 0.166158 -5.037349 0.000233 0.000092 -0.000499 21 H -3.474592 1.665891 -4.822818 0.000263 0.000187 0.001317 22 H 2.469500 -4.223665 0.779388 0.000855 -0.001586 -0.000756 23 H 0.728551 5.468341 1.509185 -0.000449 -0.004677 -0.001493 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.10 | 187.56 | ---------------------------------------- | WALL | 0.10 | 187.83 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 4 -961.30692720 -2.5D-03 0.00538 0.00147 0.04654 0.20274 7922.6 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.24815 0.00207 2 Stretch 2 3 1.25025 0.00404 3 Stretch 2 4 1.41082 -0.00107 4 Stretch 4 5 1.51739 0.00314 5 Stretch 4 11 1.36931 0.00538 6 Stretch 5 6 1.08684 -0.00100 7 Stretch 5 7 1.53992 -0.00497 8 Stretch 5 8 1.52500 0.00379 9 Stretch 7 19 1.08801 -0.00045 10 Stretch 7 20 1.09124 0.00040 11 Stretch 7 21 1.08868 -0.00032 12 Stretch 8 9 1.41742 0.00126 13 Stretch 8 16 1.36917 -0.00011 14 Stretch 9 10 1.41021 0.00158 15 Stretch 9 15 1.31805 -0.00364 16 Stretch 10 11 1.39645 -0.00020 17 Stretch 10 12 1.44575 -0.00050 18 Stretch 11 22 1.08174 0.00162 19 Stretch 12 13 1.23051 0.00009 20 Stretch 12 14 1.23561 0.00028 21 Stretch 15 23 1.02254 -0.00254 22 Stretch 16 17 1.29942 0.00295 23 Stretch 16 18 1.24738 0.00414 24 Bend 1 2 3 122.08551 -0.00050 25 Bend 1 2 4 119.91786 -0.00035 26 Bend 2 4 5 118.24497 0.00002 27 Bend 2 4 11 119.54340 0.00178 28 Bend 3 2 4 117.99642 0.00086 29 Bend 4 5 6 109.30715 0.00027 30 Bend 4 5 7 110.88465 -0.00031 31 Bend 4 5 8 110.30876 0.00010 32 Bend 4 11 10 121.76338 0.00055 33 Bend 4 11 22 118.72850 -0.00051 34 Bend 5 4 11 122.20887 -0.00180 35 Bend 5 7 19 109.39777 -0.00102 36 Bend 5 7 20 110.89225 0.00064 37 Bend 5 7 21 109.50615 -0.00086 38 Bend 5 8 9 122.43758 -0.00117 39 Bend 5 8 16 117.48855 0.00124 40 Bend 6 5 7 107.17580 -0.00007 41 Bend 6 5 8 108.85485 0.00040 42 Bend 7 5 8 110.23104 -0.00036 43 Bend 8 9 10 118.61951 0.00231 44 Bend 8 9 15 121.01882 -0.00374 45 Bend 8 16 17 119.99772 0.00051 46 Bend 8 16 18 121.21539 0.00168 47 Bend 9 8 16 120.07255 -0.00007 48 Bend 9 10 11 121.31313 0.00023 49 Bend 9 10 12 119.98095 -0.00006 50 Bend 9 15 23 102.54999 -0.00432 51 Bend 10 9 15 120.22527 0.00143 52 Bend 10 11 22 119.49715 -0.00003 53 Bend 10 12 13 118.07567 -0.00074 54 Bend 10 12 14 117.54957 -0.00094 55 Bend 11 10 12 118.45282 -0.00015 56 Bend 13 12 14 124.35248 0.00168 57 Bend 17 16 18 118.78026 -0.00219 58 Bend 19 7 20 109.03381 0.00025 59 Bend 19 7 21 109.07187 0.00084 60 Bend 20 7 21 108.91059 0.00017 61 Torsion 1 2 4 5 178.57468 0.00037 62 Torsion 1 2 4 11 -2.01619 -0.00005 63 Torsion 2 4 5 6 41.73075 -0.00059 64 Torsion 2 4 5 7 -76.21128 -0.00049 65 Torsion 2 4 5 8 161.38611 0.00012 66 Torsion 2 4 11 10 -173.84964 0.00059 67 Torsion 2 4 11 22 4.93854 0.00038 68 Torsion 3 2 4 5 -1.58727 0.00037 69 Torsion 3 2 4 11 177.82186 -0.00005 70 Torsion 4 5 7 19 60.43073 0.00021 71 Torsion 4 5 7 20 -59.86666 0.00016 72 Torsion 4 5 7 21 179.91886 0.00010 73 Torsion 4 5 8 9 19.47502 -0.00072 74 Torsion 4 5 8 16 -160.10691 -0.00037 75 Torsion 4 11 10 9 8.10307 -0.00064 76 Torsion 4 11 10 12 -177.67887 -0.00043 77 Torsion 5 4 11 10 5.53517 0.00017 78 Torsion 5 4 11 22 -175.67665 -0.00005 79 Torsion 5 8 9 10 -8.45730 0.00037 80 Torsion 5 8 9 15 175.77932 0.00028 81 Torsion 5 8 16 17 -174.78309 0.00036 82 Torsion 5 8 16 18 4.26888 0.00012 83 Torsion 6 5 4 11 -137.66171 -0.00019 84 Torsion 6 5 7 19 -58.80051 0.00011 85 Torsion 6 5 7 20 -179.09790 0.00005 86 Torsion 6 5 7 21 60.68762 -0.00001 87 Torsion 6 5 8 9 139.40365 -0.00009 88 Torsion 6 5 8 16 -40.17828 0.00027 89 Torsion 7 5 4 11 104.39626 -0.00008 90 Torsion 7 5 8 9 -103.31098 -0.00015 91 Torsion 7 5 8 16 77.10709 0.00021 92 Torsion 8 5 4 11 -18.00635 0.00053 93 Torsion 8 5 7 19 -177.12146 -0.00013 94 Torsion 8 5 7 20 62.58114 -0.00018 95 Torsion 8 5 7 21 -57.63334 -0.00024 96 Torsion 8 9 10 11 -6.48216 0.00027 97 Torsion 8 9 10 12 179.38698 0.00005 98 Torsion 8 9 15 23 0.80314 0.00002 99 Torsion 9 8 16 17 5.62464 0.00071 100 Torsion 9 8 16 18 -175.32339 0.00047 101 Torsion 9 10 11 22 -170.67602 -0.00042 102 Torsion 9 10 12 13 -55.85523 -0.00190 103 Torsion 9 10 12 14 125.78600 -0.00169 104 Torsion 10 9 8 16 171.11414 0.00002 105 Torsion 10 9 15 23 -174.89262 -0.00010 106 Torsion 11 10 9 15 169.31588 0.00013 107 Torsion 11 10 12 13 129.84734 -0.00213 108 Torsion 11 10 12 14 -48.51144 -0.00192 109 Torsion 12 10 9 15 -4.81498 -0.00009 110 Torsion 12 10 11 22 3.54204 -0.00020 111 Torsion 15 9 8 16 -4.64924 -0.00007 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 19.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.70798E-07 Largest S eigenvalue : 5.82503E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.71D-07 1.05D-06 1.47D-06 1.90D-06 4.29D-06 5.83D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 7933.5 Time prior to 1st pass: 7933.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.3048957566 -2.23D+03 4.19D-04 2.24D-02 8022.0 d= 0,ls=0.0,diis 2 -961.3080943160 -3.20D-03 8.44D-05 4.93D-04 8114.3 d= 0,ls=0.0,diis 3 -961.3080623400 3.20D-05 4.83D-05 1.03D-03 8206.2 d= 0,ls=0.0,diis 4 -961.3081478277 -8.55D-05 1.88D-05 1.49D-04 8297.7 d= 0,ls=0.0,diis 5 -961.3081593116 -1.15D-05 7.30D-06 3.12D-05 8389.4 d= 0,ls=0.0,diis 6 -961.3081623527 -3.04D-06 2.85D-06 1.71D-06 8478.7 d= 0,ls=0.0,diis 7 -961.3081624654 -1.13D-07 1.36D-06 8.52D-07 8569.4 Total DFT energy = -961.308162465412 One electron energy = -3848.655164287165 Coulomb energy = 1741.273516472307 Exchange-Corr. energy = -121.229681844678 Nuclear repulsion energy = 1267.303167194125 Numeric. integr. density = 125.999952525851 Total iterative time = 635.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.905950D+01 MO Center= 1.2D+00, 2.2D+00, 9.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552725 15 O s 389 0.463103 15 O s 397 0.048943 15 O s 223 0.030777 9 C s Vector 2 Occ=2.000000D+00 E=-1.905349D+01 MO Center= 3.5D+00, 6.8D-01, 5.0D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552651 13 O s 331 0.463269 13 O s 343 -0.049657 13 O s 339 0.043140 13 O s 314 0.031110 12 N s Vector 3 Occ=2.000000D+00 E=-1.905274D+01 MO Center= 3.0D+00, -8.9D-01, 1.9D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552651 14 O s 360 0.463275 14 O s 372 -0.048973 14 O s 368 0.042750 14 O s 314 0.030544 12 N s Vector 4 Occ=2.000000D+00 E=-1.903572D+01 MO Center= -9.9D-01, 3.3D+00, 4.6D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552718 17 O s 447 0.463197 17 O s 459 -0.059721 17 O s 455 0.047456 17 O s 430 0.044256 16 N s Vector 5 Occ=2.000000D+00 E=-1.903404D+01 MO Center= -2.3D+00, -2.7D+00, -9.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552701 3 O s 60 0.463229 3 O s 72 -0.059501 3 O s 68 0.045757 3 O s 43 0.041260 2 N s 44 -0.030708 2 N px Vector 6 Occ=2.000000D+00 E=-1.903374D+01 MO Center= -2.7D+00, 2.2D+00, -3.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552703 18 O s 476 0.463219 18 O s 488 -0.059370 18 O s 484 0.046530 18 O s 430 0.043549 16 N s 431 -0.029051 16 N px Vector 7 Occ=2.000000D+00 E=-1.903002D+01 MO Center= -4.7D-01, -3.7D+00, -1.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552702 1 O s 2 0.463244 1 O s 14 -0.059177 1 O s 10 0.045463 1 O s 43 0.044773 2 N s Vector 8 Occ=2.000000D+00 E=-1.444609D+01 MO Center= 2.7D+00, -9.0D-02, 1.0D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559275 12 N s 302 0.457644 12 N s 310 0.049110 12 N s Vector 9 Occ=2.000000D+00 E=-1.442777D+01 MO Center= -1.1D+00, -2.7D+00, -4.9D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559279 2 N s 31 0.457656 2 N s 39 0.054341 2 N s Vector 10 Occ=2.000000D+00 E=-1.442506D+01 MO Center= -1.5D+00, 2.2D+00, -1.2D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559285 16 N s 418 0.457625 16 N s 426 0.055199 16 N s Vector 11 Occ=2.000000D+00 E=-1.017961D+01 MO Center= 6.4D-01, 1.1D+00, 4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565303 9 C s 215 0.452697 9 C s 223 0.042481 9 C s 219 0.037071 9 C s Vector 12 Occ=2.000000D+00 E=-1.012312D+01 MO Center= 1.4D+00, -8.9D-02, 5.0D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.565128 10 C s 244 0.452317 10 C s 252 0.057975 10 C s 248 0.034888 10 C s 314 -0.027695 12 N s 266 -0.025317 10 C dxx Vector 13 Occ=2.000000D+00 E=-1.012084D+01 MO Center= -6.8D-01, 1.1D+00, -9.4D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565251 8 C s 186 0.452461 8 C s 194 0.057808 8 C s 190 0.031687 8 C s Vector 14 Occ=2.000000D+00 E=-1.011694D+01 MO Center= -4.9D-01, -1.4D+00, -3.2D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.564683 4 C s 89 0.452022 4 C s 97 0.064473 4 C s 93 0.030728 4 C s 43 -0.030478 2 N s 272 0.025013 11 C s Vector 15 Occ=2.000000D+00 E=-1.010903D+01 MO Center= 7.6D-01, -1.3D+00, 2.1D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564517 11 C s 273 0.452095 11 C s 277 0.039906 11 C s 281 0.034798 11 C s 88 -0.025140 4 C s Vector 16 Occ=2.000000D+00 E=-1.010327D+01 MO Center= -1.3D+00, -1.6D-01, -7.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565327 5 C s 118 0.452541 5 C s 126 0.037738 5 C s 122 0.036762 5 C s 165 -0.028032 7 C s Vector 17 Occ=2.000000D+00 E=-1.006509D+01 MO Center= -1.3D+00, -9.2D-03, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565197 7 C s 157 0.452918 7 C s 165 0.065821 7 C s 169 0.031355 7 C s 161 0.030906 7 C s Vector 18 Occ=2.000000D+00 E=-1.121035D+00 MO Center= 3.0D+00, -8.8D-02, 1.1D+00, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.390810 12 N s 335 0.269036 13 O s 364 0.262831 14 O s 310 0.171327 12 N s 339 0.154818 13 O s 368 0.153201 14 O s 302 -0.139933 12 N s 314 0.128279 12 N s 301 -0.092700 12 N s 331 -0.091957 13 O s Vector 19 Occ=2.000000D+00 E=-1.095806D+00 MO Center= -1.2D+00, -2.9D+00, -5.3D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.394092 2 N s 64 0.266339 3 O s 6 0.258483 1 O s 39 0.158174 2 N s 10 0.156244 1 O s 68 0.157009 3 O s 31 -0.140035 2 N s 43 0.104752 2 N s 30 -0.092662 2 N s 60 -0.091488 3 O s Vector 20 Occ=2.000000D+00 E=-1.088633D+00 MO Center= -1.7D+00, 2.4D+00, -1.5D-02, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.388650 16 N s 480 0.279106 18 O s 451 0.238627 17 O s 484 0.173948 18 O s 426 0.166473 16 N s 418 -0.138012 16 N s 455 0.137392 17 O s 430 0.114396 16 N s 476 -0.096360 18 O s 417 -0.091196 16 N s Vector 21 Occ=2.000000D+00 E=-9.829601D-01 MO Center= 7.9D-01, 2.0D+00, 7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.475489 15 O s 397 0.337377 15 O s 389 -0.162246 15 O s 219 0.159387 9 C s 223 0.155687 9 C s 388 -0.105068 15 O s 480 -0.102444 18 O s 252 -0.101301 10 C s 225 -0.094311 9 C py 484 -0.077471 18 O s Vector 22 Occ=2.000000D+00 E=-9.449543D-01 MO Center= 3.0D+00, -9.3D-02, 1.1D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 335 0.358590 13 O s 364 -0.359827 14 O s 368 -0.246924 14 O s 339 0.243867 13 O s 308 0.151182 12 N py 309 -0.133505 12 N pz 331 -0.121587 13 O s 360 0.122160 14 O s 304 0.106668 12 N py 305 -0.094041 12 N pz Vector 23 Occ=2.000000D+00 E=-9.201543D-01 MO Center= -1.3D+00, -3.0D+00, -5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.359036 1 O s 64 -0.354204 3 O s 10 0.271355 1 O s 68 -0.267907 3 O s 36 0.167833 2 N px 2 -0.123079 1 O s 60 0.121269 3 O s 32 0.116924 2 N px 37 -0.094903 2 N py 1 -0.079695 1 O s Vector 24 Occ=2.000000D+00 E=-9.095153D-01 MO Center= -1.4D+00, 2.6D+00, 1.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.383687 17 O s 480 -0.320332 18 O s 455 0.287479 17 O s 484 -0.247019 18 O s 423 0.145433 16 N px 447 -0.130626 17 O s 393 -0.116154 15 O s 476 0.109653 18 O s 419 0.100605 16 N px 424 0.098680 16 N py Vector 25 Occ=2.000000D+00 E=-7.895933D-01 MO Center= 7.7D-02, -2.0D-01, 4.7D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.217214 10 C s 93 0.211148 4 C s 277 0.204368 11 C s 190 0.185441 8 C s 122 0.164709 5 C s 219 0.138136 9 C s 393 -0.107323 15 O s 252 0.081095 10 C s 397 -0.081494 15 O s 244 -0.079753 10 C s Vector 26 Occ=2.000000D+00 E=-7.349627D-01 MO Center= -3.0D-02, 7.4D-01, 1.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.258872 8 C s 248 -0.215205 10 C s 430 -0.169706 16 N s 277 -0.148592 11 C s 422 0.135006 16 N s 451 -0.135026 17 O s 480 -0.132722 18 O s 314 0.123636 12 N s 424 -0.122441 16 N py 122 0.121816 5 C s Vector 27 Occ=2.000000D+00 E=-7.213103D-01 MO Center= -6.5D-02, -7.5D-01, -5.6D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.269270 4 C s 248 -0.176814 10 C s 43 -0.159102 2 N s 219 -0.142637 9 C s 37 0.130974 2 N py 35 0.123322 2 N s 64 -0.122935 3 O s 314 0.119713 12 N s 6 -0.118084 1 O s 190 -0.109720 8 C s Vector 28 Occ=2.000000D+00 E=-6.521537D-01 MO Center= -1.0D+00, -1.0D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.294888 7 C s 122 0.242750 5 C s 422 -0.132699 16 N s 169 0.120213 7 C s 43 0.118319 2 N s 430 0.117224 16 N s 451 0.109437 17 O s 35 -0.108425 2 N s 157 -0.107509 7 C s 126 0.105424 5 C s Vector 29 Occ=2.000000D+00 E=-6.205982D-01 MO Center= 8.4D-01, -2.1D-01, 3.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.227297 12 N s 219 -0.162913 9 C s 277 -0.157541 11 C s 335 -0.149398 13 O s 364 -0.147004 14 O s 307 -0.145069 12 N px 310 0.145385 12 N s 249 0.140925 10 C px 35 0.137505 2 N s 339 -0.137477 13 O s Vector 30 Occ=2.000000D+00 E=-5.990648D-01 MO Center= 2.9D-01, -1.9D-01, 1.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.284412 9 C s 277 -0.280786 11 C s 35 0.154546 2 N s 250 0.134027 10 C py 393 -0.120599 15 O s 64 -0.115491 3 O s 223 0.105180 9 C s 68 -0.104487 3 O s 273 0.100685 11 C s 215 -0.095856 9 C s Vector 31 Occ=2.000000D+00 E=-5.485497D-01 MO Center= -7.5D-01, 1.6D-01, -1.1D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.302954 7 C s 122 -0.207226 5 C s 422 0.117694 16 N s 157 -0.106312 7 C s 306 -0.102411 12 N s 165 0.099657 7 C s 126 -0.097495 5 C s 219 0.095313 9 C s 190 -0.093413 8 C s 455 -0.093278 17 O s Vector 32 Occ=2.000000D+00 E=-5.098289D-01 MO Center= -2.7D-01, 1.3D+00, 1.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.201212 16 N s 480 -0.169978 18 O s 484 -0.167665 18 O s 220 0.147219 9 C px 190 -0.143931 8 C s 194 -0.141328 8 C s 395 -0.138080 15 O py 426 0.119726 16 N s 455 -0.117155 17 O s 122 0.115265 5 C s Vector 33 Occ=2.000000D+00 E=-4.818787D-01 MO Center= 1.3D+00, -3.9D-01, 4.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.234685 12 N s 339 -0.204842 13 O s 335 -0.198139 13 O s 368 -0.189717 14 O s 364 -0.179923 14 O s 248 -0.178373 10 C s 35 -0.154340 2 N s 68 0.142117 3 O s 64 0.133036 3 O s 310 0.126135 12 N s Vector 34 Occ=2.000000D+00 E=-4.518027D-01 MO Center= -8.6D-02, -7.3D-01, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.187231 3 O s 64 0.165606 3 O s 35 -0.164742 2 N s 10 0.149188 1 O s 169 -0.146577 7 C s 6 0.137327 1 O s 368 0.129455 14 O s 484 0.122573 18 O s 307 -0.120661 12 N px 364 0.116051 14 O s Vector 35 Occ=2.000000D+00 E=-4.454978D-01 MO Center= 1.1D+00, 5.6D-01, 5.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 0.157515 12 N py 430 -0.151333 16 N s 309 0.141405 12 N pz 424 -0.120607 16 N py 455 0.120819 17 O s 488 0.120799 18 O s 199 -0.112601 8 C px 221 -0.110621 9 C py 431 0.110296 16 N px 451 0.106695 17 O s Vector 36 Occ=2.000000D+00 E=-4.390853D-01 MO Center= -5.3D-03, 2.2D-01, 1.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 395 0.200611 15 O py 399 0.143763 15 O py 10 0.138951 1 O s 391 0.138093 15 O py 6 0.134286 1 O s 451 -0.131051 17 O s 277 -0.123655 11 C s 455 -0.119433 17 O s 93 0.109765 4 C s 221 -0.110229 9 C py Vector 37 Occ=2.000000D+00 E=-4.220240D-01 MO Center= 5.1D-01, -4.8D-01, 2.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.155522 12 N px 368 -0.131273 14 O s 43 -0.129181 2 N s 37 0.118728 2 N py 10 0.114579 1 O s 364 -0.113282 14 O s 169 -0.111786 7 C s 249 -0.111559 10 C px 6 0.104661 1 O s 367 -0.104530 14 O pz Vector 38 Occ=2.000000D+00 E=-4.173270D-01 MO Center= 1.4D+00, 4.2D-01, 5.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 0.188163 12 N pz 339 0.174243 13 O s 169 -0.154745 7 C s 425 0.150766 16 N pz 337 0.144656 13 O py 335 0.142675 13 O s 368 -0.125996 14 O s 305 0.123887 12 N pz 307 -0.116855 12 N px 313 0.112024 12 N pz Vector 39 Occ=2.000000D+00 E=-4.119957D-01 MO Center= -1.2D+00, -1.3D+00, -3.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.261895 2 N pz 34 0.171952 2 N pz 42 0.166550 2 N pz 9 0.134760 1 O pz 425 -0.125563 16 N pz 67 0.109928 3 O pz 13 0.100876 1 O pz 43 -0.096389 2 N s 65 -0.096512 3 O px 5 0.090832 1 O pz Vector 40 Occ=2.000000D+00 E=-4.110124D-01 MO Center= 5.0D-01, 1.6D-01, 3.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 425 0.187628 16 N pz 368 0.164593 14 O s 309 -0.152380 12 N pz 126 -0.150091 5 C s 339 -0.138550 13 O s 169 -0.136941 7 C s 364 0.136955 14 O s 38 0.125138 2 N pz 421 0.123158 16 N pz 429 0.123585 16 N pz Vector 41 Occ=2.000000D+00 E=-4.025919D-01 MO Center= -1.4D+00, 9.1D-02, -3.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 0.186576 16 N px 484 0.187357 18 O s 480 0.156108 18 O s 36 -0.153316 2 N px 68 -0.148168 3 O s 481 -0.125726 18 O px 64 -0.124259 3 O s 419 0.123095 16 N px 483 -0.108866 18 O pz 192 0.107848 8 C py Vector 42 Occ=2.000000D+00 E=-3.981649D-01 MO Center= 1.3D+00, -2.8D-01, 4.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 0.199351 12 N py 93 -0.143739 4 C s 339 -0.135655 13 O s 304 0.130470 12 N py 367 0.127964 14 O pz 278 0.116962 11 C px 535 0.116011 22 H s 338 0.114872 13 O pz 312 0.110056 12 N py 336 -0.109164 13 O px Vector 43 Occ=2.000000D+00 E=-3.888513D-01 MO Center= -1.4D+00, -6.8D-01, -3.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.184417 1 O s 68 -0.179663 3 O s 36 -0.170259 2 N px 484 -0.165734 18 O s 8 -0.149431 1 O py 65 0.145247 3 O px 423 -0.145870 16 N px 6 0.136686 1 O s 64 -0.134772 3 O s 481 0.135362 18 O px Vector 44 Occ=2.000000D+00 E=-3.688440D-01 MO Center= -5.6D-01, 7.0D-01, -1.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.151020 15 O px 481 -0.141095 18 O px 397 0.138564 15 O s 484 0.130692 18 O s 393 0.122613 15 O s 398 0.117901 15 O px 124 0.115047 5 C py 430 0.112418 16 N s 425 0.107259 16 N pz 10 0.106619 1 O s Vector 45 Occ=2.000000D+00 E=-3.451511D-01 MO Center= -2.5D-01, -3.1D-01, -4.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 -0.145074 10 C py 123 0.132075 5 C px 162 0.132394 7 C px 279 0.120625 11 C py 278 0.112988 11 C px 246 -0.102920 10 C py 147 -0.099395 6 H s 158 0.094971 7 C px 119 0.092911 5 C px 65 -0.092261 3 O px Vector 46 Occ=2.000000D+00 E=-3.308694D-01 MO Center= 5.5D-02, 2.1D-01, -2.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.131945 11 C py 250 -0.120594 10 C py 222 0.119004 9 C pz 396 0.113958 15 O pz 125 0.107697 5 C pz 525 0.106920 21 H s 169 -0.102268 7 C s 400 0.102356 15 O pz 535 -0.098546 22 H s 164 -0.096063 7 C pz Vector 47 Occ=2.000000D+00 E=-3.218661D-01 MO Center= 2.0D-01, 6.1D-01, -1.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.219115 15 O pz 400 0.186468 15 O pz 392 0.150134 15 O pz 222 0.120225 9 C pz 163 -0.108901 7 C py 279 -0.108388 11 C py 221 -0.095787 9 C py 525 -0.094124 21 H s 535 0.091281 22 H s 230 0.088811 9 C pz Vector 48 Occ=2.000000D+00 E=-3.130343D-01 MO Center= -1.5D-01, 9.7D-01, -5.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.223376 15 O px 398 0.183042 15 O px 390 0.154947 15 O px 397 0.147745 15 O s 505 0.145985 19 H s 164 -0.126626 7 C pz 222 -0.114227 9 C pz 504 0.108341 19 H s 163 -0.106645 7 C py 393 0.103812 15 O s Vector 49 Occ=2.000000D+00 E=-2.883601D-01 MO Center= -5.7D-01, 2.3D-01, -1.0D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.198446 5 C pz 169 -0.197004 7 C s 164 -0.173047 7 C pz 515 0.153270 20 H s 121 0.132566 5 C pz 430 -0.132741 16 N s 396 -0.127317 15 O pz 162 0.121845 7 C px 168 -0.122101 7 C pz 160 -0.117493 7 C pz Vector 50 Occ=2.000000D+00 E=-2.680312D-01 MO Center= -9.2D-01, 5.5D-02, -1.2D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.193987 7 C py 525 0.167403 21 H s 124 -0.156283 5 C py 167 0.143339 7 C py 159 0.139962 7 C py 128 -0.134745 5 C py 505 -0.135241 19 H s 524 0.120733 21 H s 394 0.114021 15 O px 120 -0.104643 5 C py Vector 51 Occ=2.000000D+00 E=-2.534614D-01 MO Center= -8.3D-01, 1.5D-01, -9.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.195250 5 C px 162 -0.164007 7 C px 127 0.154131 5 C px 147 -0.146566 6 H s 515 -0.144614 20 H s 119 0.133960 5 C px 158 -0.118013 7 C px 166 -0.117433 7 C px 126 0.112087 5 C s 146 -0.112363 6 H s Vector 52 Occ=2.000000D+00 E=-2.337467D-01 MO Center= 9.2D-01, -3.6D-01, 3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.190604 11 C pz 169 -0.163650 7 C s 251 0.161650 10 C pz 396 -0.146432 15 O pz 284 0.136204 11 C pz 400 -0.135526 15 O pz 255 0.129530 10 C pz 276 0.125672 11 C pz 365 -0.111905 14 O px 96 0.106285 4 C pz Vector 53 Occ=2.000000D+00 E=-2.137070D-01 MO Center= 1.6D+00, 4.2D-01, 6.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.224360 13 O px 340 0.198226 13 O px 365 0.183726 14 O px 369 0.166551 14 O px 332 0.158099 13 O px 361 0.129761 14 O px 430 0.114554 16 N s 453 0.113435 17 O py 452 -0.110198 17 O px 456 -0.103502 17 O px Vector 54 Occ=2.000000D+00 E=-2.096935D-01 MO Center= 3.1D+00, -1.2D-01, 1.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.335815 10 C px 314 -0.242975 12 N s 338 -0.242161 13 O pz 342 -0.225369 13 O pz 366 0.200083 14 O py 337 -0.195031 13 O py 367 0.186172 14 O pz 370 0.178823 14 O py 371 0.175480 14 O pz 341 -0.171897 13 O py Vector 55 Occ=2.000000D+00 E=-1.987973D-01 MO Center= -7.3D-01, 2.2D+00, 2.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.316612 16 N s 482 0.224067 18 O py 486 0.209323 18 O py 452 -0.203787 17 O px 456 -0.194674 17 O px 200 -0.165852 8 C py 478 0.156940 18 O py 459 -0.152483 17 O s 454 0.147196 17 O pz 448 -0.141242 17 O px Vector 56 Occ=2.000000D+00 E=-1.971655D-01 MO Center= -7.5D-01, 1.1D-01, 5.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.205498 17 O pz 458 0.193799 17 O pz 43 -0.181629 2 N s 483 -0.165255 18 O pz 66 0.159511 3 O py 487 -0.153727 18 O pz 70 0.151429 3 O py 450 0.141893 17 O pz 8 0.130361 1 O py 365 0.123619 14 O px Vector 57 Occ=2.000000D+00 E=-1.970293D-01 MO Center= -1.4D+00, -5.6D-01, -3.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.207032 3 O py 70 0.194447 3 O py 43 -0.175978 2 N s 454 -0.168980 17 O pz 8 0.165805 1 O py 483 0.163436 18 O pz 458 -0.161868 17 O pz 487 0.149775 18 O pz 12 0.146375 1 O py 62 0.145558 3 O py Vector 58 Occ=2.000000D+00 E=-1.933001D-01 MO Center= -4.5D-01, -2.2D+00, -2.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.263059 3 O pz 71 0.242503 3 O pz 9 -0.235148 1 O pz 13 -0.215381 1 O pz 63 0.181309 3 O pz 5 -0.161962 1 O pz 43 -0.127345 2 N s 365 -0.109374 14 O px 7 0.106830 1 O px 369 -0.106754 14 O px Vector 59 Occ=2.000000D+00 E=-1.892251D-01 MO Center= 1.5D+00, -7.3D-01, 5.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 0.218743 14 O px 369 0.212805 14 O px 338 -0.177637 13 O pz 9 -0.162697 1 O pz 342 -0.158692 13 O pz 13 -0.150948 1 O pz 361 0.150874 14 O px 340 -0.142802 13 O px 336 -0.136072 13 O px 334 -0.123766 13 O pz Vector 60 Occ=2.000000D+00 E=-1.772468D-01 MO Center= -1.3D+00, 2.0D+00, 7.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.298084 18 O py 486 0.283177 18 O py 452 0.243104 17 O px 456 0.223244 17 O px 478 0.207284 18 O py 488 -0.177690 18 O s 448 0.168793 17 O px 431 -0.154971 16 N px 132 -0.144343 5 C py 430 0.122979 16 N s Vector 61 Occ=2.000000D+00 E=-1.724155D-01 MO Center= -1.3D+00, -2.8D+00, -4.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.297428 3 O py 70 0.284754 3 O py 7 -0.264598 1 O px 11 -0.240911 1 O px 62 0.206644 3 O py 3 -0.185599 1 O px 72 0.182474 3 O s 44 0.175011 2 N px 14 -0.140108 1 O s 12 -0.124638 1 O py Vector 62 Occ=2.000000D+00 E=-1.553488D-01 MO Center= -3.1D-01, 7.4D-01, 9.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.198679 8 C pz 396 -0.185351 15 O pz 400 -0.181150 15 O pz 197 0.170354 8 C pz 201 0.146622 8 C pz 189 0.130751 8 C pz 392 -0.127084 15 O pz 96 -0.125028 4 C pz 222 0.124032 9 C pz 483 -0.124511 18 O pz Vector 63 Occ=2.000000D+00 E=-1.000676D-01 MO Center= -7.8D-02, -1.3D-01, -2.2D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.202460 10 C pz 100 -0.194032 4 C pz 255 0.192470 10 C pz 96 -0.183174 4 C pz 197 -0.155718 8 C pz 193 -0.151986 8 C pz 247 0.132310 10 C pz 92 -0.120020 4 C pz 487 0.113111 18 O pz 483 0.110352 18 O pz Vector 64 Occ=0.000000D+00 E= 9.301435D-03 MO Center= -5.6D-01, -4.6D-01, -7.3D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 288 -0.216242 11 C pz 314 0.212979 12 N s 42 0.210665 2 N pz 507 0.206160 19 H s 284 -0.197998 11 C pz 226 0.192957 9 C pz 38 0.188032 2 N pz 429 -0.180041 16 N pz 280 -0.169269 11 C pz 71 -0.163107 3 O pz Vector 65 Occ=0.000000D+00 E= 1.881123D-02 MO Center= 1.9D+00, -8.8D-03, 7.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 313 0.255488 12 N pz 312 0.234561 12 N py 317 0.233478 12 N pz 199 0.226025 8 C px 537 0.226895 22 H s 131 -0.216222 5 C px 308 0.208269 12 N py 309 0.208800 12 N pz 287 0.195465 11 C py 149 -0.191498 6 H s Vector 66 Occ=0.000000D+00 E= 6.441445D-02 MO Center= -1.3D-01, -3.3D-02, -1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.899015 7 C s 527 -0.555181 21 H s 130 -0.549428 5 C s 507 -0.517285 19 H s 259 -0.355158 10 C pz 149 0.351046 6 H s 433 -0.301654 16 N pz 165 0.290984 7 C s 131 0.285946 5 C px 133 0.257926 5 C pz Vector 67 Occ=0.000000D+00 E= 8.995100D-02 MO Center= -5.2D-01, 3.3D-03, -2.6D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.047645 7 C s 133 4.631230 5 C pz 130 -4.252199 5 C s 517 -2.538289 20 H s 102 2.064682 4 C px 172 2.049411 7 C pz 199 1.931539 8 C px 43 1.708782 2 N s 430 1.681213 16 N s 131 -1.551743 5 C px Vector 68 Occ=0.000000D+00 E= 1.078061D-01 MO Center= -7.2D-03, 2.7D-01, -2.6D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.905848 7 C s 130 -4.108921 5 C s 537 2.944433 22 H s 133 2.399144 5 C pz 257 1.978701 10 C px 149 1.966414 6 H s 287 1.967132 11 C py 200 1.841241 8 C py 314 -1.709445 12 N s 527 -1.679054 21 H s Vector 69 Occ=0.000000D+00 E= 1.114011D-01 MO Center= 7.4D-01, -3.8D-02, 1.7D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.456040 22 H s 287 4.662021 11 C py 229 3.120886 9 C py 547 -2.458114 23 H s 286 -2.445240 11 C px 103 -2.284308 4 C py 131 -2.086363 5 C px 43 -1.890901 2 N s 132 1.801791 5 C py 430 1.767562 16 N s Vector 70 Occ=0.000000D+00 E= 1.156164D-01 MO Center= -1.8D+00, -9.6D-03, -1.1D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.576203 6 H s 169 3.601219 7 C s 130 -3.034879 5 C s 517 -2.860304 20 H s 131 2.817717 5 C px 430 1.850278 16 N s 507 1.763104 19 H s 256 -1.547920 10 C s 198 -1.399538 8 C s 285 -1.328243 11 C s Vector 71 Occ=0.000000D+00 E= 1.294397D-01 MO Center= -4.8D-01, -4.1D-01, -3.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 1.792352 16 N s 43 1.714457 2 N s 527 1.641847 21 H s 104 1.402259 4 C pz 199 1.325957 8 C px 517 -1.272725 20 H s 130 -1.147180 5 C s 103 1.027326 4 C py 169 0.928197 7 C s 170 0.830167 7 C px Vector 72 Occ=0.000000D+00 E= 1.330670D-01 MO Center= -3.3D-01, -2.4D-01, -1.1D+00, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 527 -4.389142 21 H s 131 4.267253 5 C px 537 -4.154921 22 H s 517 4.009086 20 H s 149 3.038242 6 H s 43 -2.934801 2 N s 170 -2.391928 7 C px 286 2.239874 11 C px 430 -2.191159 16 N s 103 -2.088915 4 C py Vector 73 Occ=0.000000D+00 E= 1.340710D-01 MO Center= -1.3D+00, 3.7D-01, -2.1D+00, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 5.248155 19 H s 527 -2.504195 21 H s 547 2.200259 23 H s 149 -2.165937 6 H s 517 -2.163586 20 H s 131 -2.056833 5 C px 171 1.827633 7 C py 200 -1.612468 8 C py 169 -1.199662 7 C s 170 1.186252 7 C px Vector 74 Occ=0.000000D+00 E= 1.506430D-01 MO Center= 1.1D+00, -2.7D-01, 2.4D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.450451 10 C px 314 -7.288337 12 N s 102 6.501994 4 C px 199 6.414050 8 C px 43 5.598648 2 N s 430 5.232423 16 N s 169 4.690354 7 C s 103 4.619929 4 C py 259 3.527204 10 C pz 200 -3.482652 8 C py Vector 75 Occ=0.000000D+00 E= 1.585100D-01 MO Center= -8.6D-01, 4.0D-01, 9.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.691485 16 N s 43 5.987561 2 N s 130 -5.876137 5 C s 169 4.675637 7 C s 199 3.507092 8 C px 102 3.325477 4 C px 149 3.229241 6 H s 256 -3.087799 10 C s 101 -2.983088 4 C s 517 2.985293 20 H s Vector 76 Occ=0.000000D+00 E= 1.625932D-01 MO Center= -4.6D-01, -5.6D-02, -2.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.761375 7 C s 133 13.193603 5 C pz 130 -12.448152 5 C s 172 8.696243 7 C pz 199 7.450274 8 C px 102 7.154928 4 C px 430 6.448429 16 N s 131 -5.570761 5 C px 43 5.117190 2 N s 149 -4.706586 6 H s Vector 77 Occ=0.000000D+00 E= 1.703237D-01 MO Center= 1.7D-02, -3.3D-02, -8.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 5.214980 5 C py 169 -4.179469 7 C s 171 -3.549763 7 C py 527 2.799008 21 H s 314 -2.711317 12 N s 130 2.277578 5 C s 14 1.962046 1 O s 257 1.909783 10 C px 432 1.857798 16 N py 200 -1.792920 8 C py Vector 78 Occ=0.000000D+00 E= 1.738529D-01 MO Center= -8.1D-01, 3.1D-02, -5.5D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.104284 8 C py 430 -6.393093 16 N s 103 6.094611 4 C py 43 5.225815 2 N s 527 -4.115932 21 H s 507 3.997626 19 H s 132 -3.569561 5 C py 199 -3.015842 8 C px 171 2.888821 7 C py 537 2.754073 22 H s Vector 79 Occ=0.000000D+00 E= 1.844402D-01 MO Center= -1.5D-01, -1.4D-01, -6.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.395030 7 C s 133 5.114940 5 C pz 130 -4.876267 5 C s 102 3.335110 4 C px 507 -2.719788 19 H s 171 -2.671725 7 C py 259 -2.237256 10 C pz 132 2.111260 5 C py 230 1.960019 9 C pz 14 1.884062 1 O s Vector 80 Occ=0.000000D+00 E= 1.862353D-01 MO Center= 7.7D-01, 1.4D-01, 4.8D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 6.852836 7 C s 130 -5.535820 5 C s 430 4.885989 16 N s 199 3.962478 8 C px 537 3.382342 22 H s 43 3.352441 2 N s 256 -3.300723 10 C s 229 3.165134 9 C py 198 -3.139898 8 C s 343 3.092834 13 O s Vector 81 Occ=0.000000D+00 E= 1.983879D-01 MO Center= 1.0D+00, 3.6D-02, 2.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.721337 7 C s 287 -5.171981 11 C py 133 4.500211 5 C pz 43 4.346329 2 N s 537 -4.127401 22 H s 229 -3.750035 9 C py 199 3.723869 8 C px 132 -3.644014 5 C py 103 3.562558 4 C py 102 3.528714 4 C px Vector 82 Occ=0.000000D+00 E= 2.014912D-01 MO Center= 8.5D-02, 4.0D-01, 6.2D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.013546 2 N s 314 5.325736 12 N s 132 4.578450 5 C py 228 3.624159 9 C px 257 -3.547312 10 C px 230 3.270686 9 C pz 229 3.227912 9 C py 169 -3.011600 7 C s 201 -2.930365 8 C pz 547 -2.485744 23 H s Vector 83 Occ=0.000000D+00 E= 2.065193D-01 MO Center= 1.0D-01, -3.4D-01, -1.9D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.652133 7 C s 257 -5.093040 10 C px 314 4.700711 12 N s 43 4.608786 2 N s 287 -4.348987 11 C py 286 4.218344 11 C px 537 -4.112889 22 H s 259 -3.389741 10 C pz 133 3.297433 5 C pz 230 2.985245 9 C pz Vector 84 Occ=0.000000D+00 E= 2.084865D-01 MO Center= -2.4D-01, -5.3D-01, -2.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.793777 7 C s 314 9.208065 12 N s 257 -7.885731 10 C px 133 5.180966 5 C pz 130 -4.603630 5 C s 228 4.215378 9 C px 517 -3.397749 20 H s 372 -3.203847 14 O s 131 -2.879095 5 C px 14 2.644264 1 O s Vector 85 Occ=0.000000D+00 E= 2.145277D-01 MO Center= 8.3D-01, -8.6D-01, -1.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.198952 7 C s 287 6.339896 11 C py 537 5.636346 22 H s 199 5.183106 8 C px 130 -4.817370 5 C s 286 -4.478567 11 C px 133 4.364187 5 C pz 372 -3.663899 14 O s 131 -3.640263 5 C px 103 -3.477323 4 C py Vector 86 Occ=0.000000D+00 E= 2.180606D-01 MO Center= -8.1D-01, -7.4D-01, -7.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.884213 7 C s 286 -4.257976 11 C px 133 4.236236 5 C pz 149 -3.338441 6 H s 527 -2.787296 21 H s 102 2.734448 4 C px 131 -2.570968 5 C px 372 -2.560199 14 O s 259 -2.468290 10 C pz 287 2.421527 11 C py Vector 87 Occ=0.000000D+00 E= 2.252710D-01 MO Center= -1.3D+00, 3.9D-01, -5.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.185456 7 C s 130 -11.137205 5 C s 131 6.904115 5 C px 149 6.131804 6 H s 201 5.133969 8 C pz 172 5.087406 7 C pz 198 -4.408556 8 C s 101 -4.234289 4 C s 104 4.246416 4 C pz 227 -3.732288 9 C s Vector 88 Occ=0.000000D+00 E= 2.265482D-01 MO Center= -2.3D-01, 8.1D-03, -3.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 -4.476223 22 H s 286 4.263727 11 C px 43 4.202471 2 N s 430 3.857756 16 N s 133 -3.693904 5 C pz 169 -3.635040 7 C s 257 -3.535195 10 C px 507 -3.326636 19 H s 172 -3.246199 7 C pz 287 -3.068856 11 C py Vector 89 Occ=0.000000D+00 E= 2.375583D-01 MO Center= 3.6D-01, 1.9D-02, 4.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.208664 7 C s 259 7.111768 10 C pz 229 -6.904488 9 C py 314 -5.883824 12 N s 102 5.638982 4 C px 43 5.373328 2 N s 103 5.384675 4 C py 200 5.227741 8 C py 372 5.051015 14 O s 257 4.086387 10 C px Vector 90 Occ=0.000000D+00 E= 2.402186D-01 MO Center= 3.3D-01, -4.2D-01, 3.1D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 201 6.268412 8 C pz 230 -5.469189 9 C pz 200 -4.654551 8 C py 169 -4.562231 7 C s 488 3.668754 18 O s 372 -3.545814 14 O s 343 3.482209 13 O s 537 -3.384072 22 H s 104 -3.322145 4 C pz 259 2.877347 10 C pz Vector 91 Occ=0.000000D+00 E= 2.466559D-01 MO Center= -9.2D-01, 2.5D-01, -1.8D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.288823 7 C s 131 9.230219 5 C px 430 -7.969479 16 N s 517 7.871091 20 H s 170 -7.171298 7 C px 507 -6.864432 19 H s 200 6.497308 8 C py 43 -6.092877 2 N s 133 4.925572 5 C pz 103 -3.605070 4 C py Vector 92 Occ=0.000000D+00 E= 2.478401D-01 MO Center= 5.5D-01, 9.7D-02, -7.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.757657 2 N s 314 6.523443 12 N s 169 5.588286 7 C s 343 -5.315019 13 O s 287 -4.783722 11 C py 72 -4.733293 3 O s 229 -4.693343 9 C py 102 3.909700 4 C px 103 3.824069 4 C py 130 -3.794667 5 C s Vector 93 Occ=0.000000D+00 E= 2.511879D-01 MO Center= -6.4D-01, -1.5D-01, -7.2D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.404194 7 C s 130 -7.485302 5 C s 133 7.058330 5 C pz 430 -6.830994 16 N s 200 6.410485 8 C py 43 6.345251 2 N s 527 6.259749 21 H s 14 -5.758975 1 O s 229 -5.143165 9 C py 259 -5.119321 10 C pz Vector 94 Occ=0.000000D+00 E= 2.526319D-01 MO Center= -1.2D-01, 9.7D-01, -2.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 8.417832 8 C px 430 7.201433 16 N s 229 6.028198 9 C py 131 -5.673542 5 C px 170 5.330448 7 C px 169 5.227851 7 C s 517 -5.192708 20 H s 527 5.005271 21 H s 200 -4.889281 8 C py 287 4.856517 11 C py Vector 95 Occ=0.000000D+00 E= 2.565546D-01 MO Center= -2.4D-02, -2.2D-01, -9.5D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.366890 7 C s 133 11.203568 5 C pz 257 10.384572 10 C px 314 -8.589290 12 N s 288 5.468551 11 C pz 199 5.243200 8 C px 102 5.097910 4 C px 130 -5.104370 5 C s 149 5.059703 6 H s 230 5.009029 9 C pz Vector 96 Occ=0.000000D+00 E= 2.592130D-01 MO Center= -2.3D-02, 7.5D-01, -5.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 12.920073 12 N s 257 -10.104620 10 C px 228 7.833308 9 C px 430 6.841678 16 N s 169 6.514904 7 C s 459 -6.251709 17 O s 43 -6.040843 2 N s 131 5.512168 5 C px 507 5.059269 19 H s 431 4.626797 16 N px Vector 97 Occ=0.000000D+00 E= 2.613774D-01 MO Center= 3.4D-01, -2.4D-01, -2.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 -7.334600 9 C px 199 7.045792 8 C px 431 -5.544146 16 N px 200 -5.391905 8 C py 537 -5.344475 22 H s 488 -5.200018 18 O s 459 4.633460 17 O s 257 4.078980 10 C px 103 -3.456019 4 C py 430 2.855864 16 N s Vector 98 Occ=0.000000D+00 E= 2.703440D-01 MO Center= -3.9D-01, -4.0D-01, -2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 27.748613 7 C s 130 -11.699922 5 C s 133 9.401770 5 C pz 172 8.640208 7 C pz 286 7.532928 11 C px 228 6.396587 9 C px 257 -5.709964 10 C px 287 5.048690 11 C py 198 -4.859784 8 C s 101 -4.578292 4 C s Vector 99 Occ=0.000000D+00 E= 2.813144D-01 MO Center= -7.1D-01, 1.4D-01, -1.2D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.184705 16 N s 43 -11.303071 2 N s 200 -11.196300 8 C py 103 -10.523513 4 C py 199 7.848467 8 C px 14 5.927161 1 O s 132 5.118638 5 C py 169 4.787695 7 C s 488 -4.650587 18 O s 45 3.962429 2 N py Vector 100 Occ=0.000000D+00 E= 2.859051D-01 MO Center= -6.0D-01, -6.3D-03, -3.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.466736 2 N s 430 9.853242 16 N s 131 5.948329 5 C px 200 -5.855756 8 C py 459 -5.252693 17 O s 149 5.202920 6 H s 256 -4.589037 10 C s 14 -4.251287 1 O s 517 4.204260 20 H s 431 3.949582 16 N px Vector 101 Occ=0.000000D+00 E= 2.886893D-01 MO Center= -7.8D-01, 1.5D-01, -3.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 27.775740 7 C s 133 15.359076 5 C pz 430 12.787278 16 N s 130 -9.636724 5 C s 459 -8.240652 17 O s 172 7.460640 7 C pz 199 6.774337 8 C px 72 6.692446 3 O s 44 6.280681 2 N px 286 5.421989 11 C px Vector 102 Occ=0.000000D+00 E= 2.920812D-01 MO Center= 5.4D-01, -2.9D-01, 9.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 29.889094 7 C s 257 24.107910 10 C px 43 20.650766 2 N s 314 -18.741929 12 N s 102 18.181724 4 C px 199 13.711919 8 C px 130 -13.435155 5 C s 430 12.462703 16 N s 133 11.051933 5 C pz 103 10.859445 4 C py Vector 103 Occ=0.000000D+00 E= 2.953646D-01 MO Center= -2.2D-01, -7.8D-01, -6.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.660248 7 C s 43 18.756851 2 N s 103 11.600209 4 C py 130 -11.420617 5 C s 132 -10.029008 5 C py 314 6.806082 12 N s 286 6.724735 11 C px 14 -6.591842 1 O s 430 6.355330 16 N s 172 6.222854 7 C pz Vector 104 Occ=0.000000D+00 E= 2.955097D-01 MO Center= -6.8D-01, -7.7D-03, -6.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.526119 7 C s 130 -13.013901 5 C s 133 11.059975 5 C pz 199 8.452568 8 C px 430 8.022760 16 N s 102 7.577678 4 C px 488 -5.623233 18 O s 198 -5.320872 8 C s 101 -5.165516 4 C s 44 -5.107646 2 N px Vector 105 Occ=0.000000D+00 E= 2.988392D-01 MO Center= -2.0D-01, 1.6D-01, -5.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.683046 7 C s 133 14.588450 5 C pz 314 13.434064 12 N s 130 -10.067397 5 C s 257 -8.965336 10 C px 259 -7.729418 10 C pz 104 -6.238321 4 C pz 230 5.691551 9 C pz 288 5.318456 11 C pz 200 5.177900 8 C py Vector 106 Occ=0.000000D+00 E= 3.016118D-01 MO Center= -4.6D-01, -1.2D+00, -4.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.344698 7 C s 133 11.489610 5 C pz 430 -8.767591 16 N s 44 -7.504542 2 N px 72 -6.004912 3 O s 130 -5.230056 5 C s 200 5.154974 8 C py 14 5.052819 1 O s 102 4.536088 4 C px 132 4.406191 5 C py Vector 107 Occ=0.000000D+00 E= 3.106908D-01 MO Center= 6.4D-01, -1.3D-01, 1.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 15.287731 12 N s 430 -14.393652 16 N s 257 -12.115812 10 C px 199 -9.303286 8 C px 200 9.044318 8 C py 43 -7.681032 2 N s 229 -7.062838 9 C py 103 -6.148674 4 C py 488 6.141840 18 O s 259 -5.359312 10 C pz Vector 108 Occ=0.000000D+00 E= 3.156175D-01 MO Center= 9.2D-01, -4.2D-01, 4.9D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.935537 10 C px 43 5.255598 2 N s 430 -4.654118 16 N s 314 -4.503834 12 N s 286 -4.329381 11 C px 103 3.783539 4 C py 537 3.339863 22 H s 488 3.092659 18 O s 169 -2.741385 7 C s 72 -2.138823 3 O s Vector 109 Occ=0.000000D+00 E= 3.243042D-01 MO Center= -5.2D-01, 4.3D-01, -4.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.535788 2 N s 430 11.329246 16 N s 102 8.694854 4 C px 459 -7.891351 17 O s 131 -7.148812 5 C px 431 6.146205 16 N px 200 -5.522770 8 C py 132 5.380427 5 C py 72 -5.337395 3 O s 104 5.286956 4 C pz Vector 110 Occ=0.000000D+00 E= 3.267065D-01 MO Center= -6.8D-01, 2.7D-01, -3.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.557934 16 N s 200 -12.624835 8 C py 132 9.510001 5 C py 103 -8.075664 4 C py 459 -7.045347 17 O s 43 -6.718661 2 N s 199 6.131371 8 C px 258 -4.571778 10 C py 169 4.507419 7 C s 14 4.100410 1 O s Vector 111 Occ=0.000000D+00 E= 3.317871D-01 MO Center= -2.4D-02, 1.4D-01, -5.9D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.991668 7 C s 43 16.399152 2 N s 130 -13.420643 5 C s 133 11.258912 5 C pz 102 8.964638 4 C px 199 7.332130 8 C px 314 7.020945 12 N s 172 6.438015 7 C pz 256 -5.987240 10 C s 101 -5.747107 4 C s Vector 112 Occ=0.000000D+00 E= 3.388793D-01 MO Center= -4.8D-01, -1.0D-01, -2.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.659455 7 C s 430 16.905268 16 N s 133 12.083661 5 C pz 130 -11.649533 5 C s 199 11.437963 8 C px 132 -7.254679 5 C py 172 6.981658 7 C pz 285 -4.615193 11 C s 198 -4.440682 8 C s 488 -4.438324 18 O s Vector 113 Occ=0.000000D+00 E= 3.449067D-01 MO Center= -5.5D-01, 5.4D-01, -6.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 12.096864 16 N s 169 5.560147 7 C s 133 4.678292 5 C pz 194 -4.157188 8 C s 200 -3.977723 8 C py 103 -3.426363 4 C py 104 -3.360021 4 C pz 459 -3.267947 17 O s 43 -2.814213 2 N s 201 -2.647209 8 C pz Vector 114 Occ=0.000000D+00 E= 3.540922D-01 MO Center= 3.8D-01, -2.0D-01, 3.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.797626 2 N s 169 9.263816 7 C s 314 -5.550115 12 N s 130 -4.779158 5 C s 316 4.548651 12 N py 372 4.155316 14 O s 103 4.056359 4 C py 286 3.970679 11 C px 14 -3.681388 1 O s 488 3.409094 18 O s Vector 115 Occ=0.000000D+00 E= 3.553978D-01 MO Center= 7.4D-01, 7.5D-02, 1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.000538 7 C s 133 11.566103 5 C pz 130 -7.988980 5 C s 316 -7.712172 12 N py 228 7.220164 9 C px 102 6.690455 4 C px 343 5.168261 13 O s 200 4.941177 8 C py 372 -4.449262 14 O s 43 4.285507 2 N s Vector 116 Occ=0.000000D+00 E= 3.602284D-01 MO Center= -3.0D-01, 1.4D-01, 3.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 431 6.156773 16 N px 488 5.758647 18 O s 132 5.453555 5 C py 459 -5.070061 17 O s 432 4.259232 16 N py 286 4.173292 11 C px 314 -4.165710 12 N s 228 4.077606 9 C px 104 -3.989066 4 C pz 199 -3.651366 8 C px Vector 117 Occ=0.000000D+00 E= 3.641435D-01 MO Center= -6.5D-02, -4.3D-01, 2.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 12.858828 10 C px 287 -8.432296 11 C py 199 7.124952 8 C px 228 -6.831311 9 C px 286 -6.029975 11 C px 102 5.439696 4 C px 200 -5.423957 8 C py 44 -5.194115 2 N px 430 5.051965 16 N s 149 4.922280 6 H s Vector 118 Occ=0.000000D+00 E= 3.683602D-01 MO Center= 3.0D-02, -3.5D-01, -3.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.725609 16 N s 132 -12.406366 5 C py 287 8.414843 11 C py 488 -8.425867 18 O s 199 8.275118 8 C px 169 7.981044 7 C s 44 7.465785 2 N px 201 6.572501 8 C pz 43 -6.392215 2 N s 431 -6.353633 16 N px Vector 119 Occ=0.000000D+00 E= 3.760882D-01 MO Center= -6.0D-01, 1.2D-01, -1.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.190809 2 N s 103 8.833839 4 C py 229 -8.046685 9 C py 258 6.536066 10 C py 104 5.743441 4 C pz 287 -5.621802 11 C py 430 4.866785 16 N s 102 4.781813 4 C px 230 -4.585808 9 C pz 133 -4.164083 5 C pz Vector 120 Occ=0.000000D+00 E= 3.823499D-01 MO Center= -2.7D-01, -3.4D-01, 2.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.363564 7 C s 102 6.888817 4 C px 430 -6.297304 16 N s 43 6.112207 2 N s 257 6.031389 10 C px 201 5.703600 8 C pz 286 -4.591767 11 C px 258 4.014460 10 C py 259 3.790547 10 C pz 44 -3.709858 2 N px Vector 121 Occ=0.000000D+00 E= 3.844984D-01 MO Center= -6.7D-02, 9.6D-02, -2.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.302987 7 C s 257 7.464380 10 C px 286 -5.992765 11 C px 104 5.910333 4 C pz 200 5.001648 8 C py 430 -4.593860 16 N s 288 -4.441348 11 C pz 229 -4.202175 9 C py 259 3.806356 10 C pz 223 3.568513 9 C s Vector 122 Occ=0.000000D+00 E= 3.880789D-01 MO Center= 5.8D-01, -4.1D-01, 2.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 12.288261 12 N s 102 10.395964 4 C px 130 -10.024258 5 C s 44 -9.886525 2 N px 169 9.788395 7 C s 43 9.504686 2 N s 286 -9.402344 11 C px 132 9.194675 5 C py 72 -7.690397 3 O s 430 6.743426 16 N s Vector 123 Occ=0.000000D+00 E= 3.935744D-01 MO Center= -7.9D-02, 9.3D-02, 7.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 7.631015 5 C px 317 -5.517899 12 N pz 430 4.674043 16 N s 149 4.351580 6 H s 314 3.995828 12 N s 343 -3.747889 13 O s 257 -3.651076 10 C px 102 -3.322882 4 C px 256 -3.266841 10 C s 228 3.156180 9 C px Vector 124 Occ=0.000000D+00 E= 4.027159D-01 MO Center= 1.4D-01, -6.5D-01, -6.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.817387 7 C s 314 8.175550 12 N s 132 -7.141082 5 C py 257 -6.606983 10 C px 133 6.298767 5 C pz 130 -5.523553 5 C s 287 -4.813437 11 C py 200 4.179487 8 C py 430 3.974103 16 N s 286 3.520690 11 C px Vector 125 Occ=0.000000D+00 E= 4.043668D-01 MO Center= -5.1D-01, 1.5D-02, 2.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 9.140149 5 C px 44 6.315372 2 N px 259 5.608885 10 C pz 72 5.276923 3 O s 102 -5.105058 4 C px 230 -5.060563 9 C pz 43 -3.936107 2 N s 149 3.949624 6 H s 430 -3.888150 16 N s 170 -3.246820 7 C px Vector 126 Occ=0.000000D+00 E= 4.078317D-01 MO Center= -1.9D-01, 1.0D+00, 1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.616711 2 N s 132 7.801301 5 C py 314 7.426501 12 N s 431 -6.888763 16 N px 169 6.849282 7 C s 316 6.562535 12 N py 200 -6.334293 8 C py 229 6.093004 9 C py 343 -5.674803 13 O s 286 5.312962 11 C px Vector 127 Occ=0.000000D+00 E= 4.110249D-01 MO Center= 4.5D-01, 9.0D-01, 2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.564139 7 C s 133 8.793196 5 C pz 229 -5.830583 9 C py 314 -5.859536 12 N s 104 -5.667616 4 C pz 430 -4.972121 16 N s 201 -4.777943 8 C pz 131 3.874767 5 C px 200 3.793950 8 C py 199 -3.769575 8 C px Vector 128 Occ=0.000000D+00 E= 4.130864D-01 MO Center= -5.7D-01, 4.6D-01, -2.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.602559 7 C s 286 5.952268 11 C px 546 4.245249 23 H s 102 -3.893274 4 C px 488 3.803936 18 O s 257 -3.631202 10 C px 401 -3.355640 15 O s 132 -3.045943 5 C py 201 2.953313 8 C pz 228 2.829559 9 C px Vector 129 Occ=0.000000D+00 E= 4.168869D-01 MO Center= 7.2D-01, -4.8D-01, 1.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.965749 7 C s 46 5.282242 2 N pz 316 4.362556 12 N py 103 4.270866 4 C py 72 3.834956 3 O s 228 3.488554 9 C px 14 -3.394928 1 O s 256 -3.382799 10 C s 45 -3.318470 2 N py 132 -3.306544 5 C py Vector 130 Occ=0.000000D+00 E= 4.227739D-01 MO Center= 2.2D-01, 6.7D-02, -4.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 27.840237 7 C s 130 -11.804219 5 C s 286 9.353733 11 C px 430 7.259950 16 N s 259 -6.861544 10 C pz 172 6.380159 7 C pz 199 6.300124 8 C px 317 5.461541 12 N pz 131 5.180359 5 C px 103 -4.971878 4 C py Vector 131 Occ=0.000000D+00 E= 4.272503D-01 MO Center= -1.6D-01, 6.3D-01, 1.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.837932 7 C s 130 -10.646426 5 C s 132 -10.276874 5 C py 430 7.904906 16 N s 432 -7.074194 16 N py 102 6.772761 4 C px 200 6.459391 8 C py 133 6.028341 5 C pz 199 5.963577 8 C px 103 5.052292 4 C py Vector 132 Occ=0.000000D+00 E= 4.305847D-01 MO Center= 8.6D-02, 9.0D-01, 3.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 201 11.055433 8 C pz 257 -9.598893 10 C px 230 -6.949417 9 C pz 287 6.881520 11 C py 228 6.738214 9 C px 133 -6.421973 5 C pz 430 6.405055 16 N s 315 5.804412 12 N px 433 -5.622172 16 N pz 103 -5.094557 4 C py Vector 133 Occ=0.000000D+00 E= 4.324074D-01 MO Center= 5.2D-02, 7.0D-01, -3.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.516871 7 C s 228 10.193379 9 C px 199 -7.127698 8 C px 257 -5.216427 10 C px 229 -4.959987 9 C py 258 4.912093 10 C py 130 -4.442549 5 C s 431 4.169751 16 N px 433 4.147257 16 N pz 316 -3.515168 12 N py Vector 134 Occ=0.000000D+00 E= 4.372541D-01 MO Center= 3.1D-01, -2.2D-02, 1.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.779146 7 C s 130 -10.090988 5 C s 199 8.935772 8 C px 200 8.350298 8 C py 133 8.140111 5 C pz 131 -6.825079 5 C px 315 6.248480 12 N px 102 6.140793 4 C px 287 6.069864 11 C py 201 -5.557882 8 C pz Vector 135 Occ=0.000000D+00 E= 4.407383D-01 MO Center= 9.2D-02, -1.3D-01, -8.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.715531 10 C px 228 -12.334723 9 C px 199 11.780894 8 C px 200 -9.231961 8 C py 230 -7.989466 9 C pz 103 -7.319612 4 C py 45 7.166287 2 N py 314 -7.016504 12 N s 132 6.820908 5 C py 201 6.440555 8 C pz Vector 136 Occ=0.000000D+00 E= 4.417159D-01 MO Center= 6.3D-01, 1.8D-02, 9.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 18.772110 10 C px 102 16.355908 4 C px 286 -15.731168 11 C px 169 10.413203 7 C s 44 -10.247311 2 N px 199 7.945048 8 C px 228 -7.395350 9 C px 315 -7.144984 12 N px 259 7.016047 10 C pz 130 -6.496024 5 C s Vector 137 Occ=0.000000D+00 E= 4.486924D-01 MO Center= 1.7D-01, 2.5D-01, 3.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 259 7.476963 10 C pz 546 -7.341510 23 H s 401 6.658435 15 O s 316 6.506360 12 N py 229 -5.029430 9 C py 104 4.827527 4 C pz 288 -4.638355 11 C pz 131 4.457876 5 C px 44 -4.116043 2 N px 372 4.099811 14 O s Vector 138 Occ=0.000000D+00 E= 4.512631D-01 MO Center= 2.0D-02, 4.7D-02, -1.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.650879 7 C s 257 -9.927475 10 C px 133 8.068178 5 C pz 286 7.639191 11 C px 130 -7.200982 5 C s 132 6.931991 5 C py 43 5.911082 2 N s 228 5.774520 9 C px 433 5.358620 16 N pz 431 5.230604 16 N px Vector 139 Occ=0.000000D+00 E= 4.539730D-01 MO Center= 7.7D-01, -4.0D-02, 2.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 11.362729 8 C py 257 -8.143360 10 C px 199 -6.979827 8 C px 432 -6.843578 16 N py 287 6.718988 11 C py 430 -6.467433 16 N s 259 -5.963391 10 C pz 228 5.536445 9 C px 103 -5.198401 4 C py 343 4.924180 13 O s Vector 140 Occ=0.000000D+00 E= 4.616601D-01 MO Center= 2.9D-01, -1.2D+00, 3.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 9.233584 4 C pz 169 -8.411701 7 C s 258 8.399596 10 C py 46 -6.395436 2 N pz 228 5.580411 9 C px 287 -5.126587 11 C py 316 -4.791563 12 N py 199 -4.738335 8 C px 288 -4.638884 11 C pz 229 -4.530084 9 C py Vector 141 Occ=0.000000D+00 E= 4.642974D-01 MO Center= 2.0D-01, -1.6D-01, 1.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.856346 5 C py 287 9.469399 11 C py 103 -9.011783 4 C py 401 8.706145 15 O s 200 -8.312994 8 C py 546 -6.990429 23 H s 432 6.823390 16 N py 257 -6.740476 10 C px 169 6.300965 7 C s 314 6.276301 12 N s Vector 142 Occ=0.000000D+00 E= 4.711314D-01 MO Center= 4.3D-01, -4.8D-01, -1.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.103931 4 C s 43 6.749008 2 N s 431 5.969526 16 N px 130 -5.020746 5 C s 228 4.994782 9 C px 133 4.657127 5 C pz 258 4.428694 10 C py 488 4.149075 18 O s 45 -3.959753 2 N py 102 3.936278 4 C px Vector 143 Occ=0.000000D+00 E= 4.726915D-01 MO Center= 5.9D-01, -9.0D-03, 3.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 10.018174 12 N py 286 9.888438 11 C px 104 -8.738075 4 C pz 372 8.413583 14 O s 131 7.473851 5 C px 343 -7.387889 13 O s 133 7.079005 5 C pz 44 6.958979 2 N px 257 -6.340637 10 C px 102 -6.189883 4 C px Vector 144 Occ=0.000000D+00 E= 4.768171D-01 MO Center= -8.7D-02, -3.7D-01, -4.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 10.142786 5 C py 14 7.914846 1 O s 169 -7.479615 7 C s 44 -7.301870 2 N px 228 -7.316352 9 C px 45 6.930631 2 N py 200 -6.900734 8 C py 43 -6.514801 2 N s 431 -5.739146 16 N px 287 -5.522220 11 C py Vector 145 Occ=0.000000D+00 E= 4.862808D-01 MO Center= -5.9D-01, -6.3D-02, -4.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.110744 16 N s 199 9.478265 8 C px 257 8.801075 10 C px 401 8.040932 15 O s 132 -7.868497 5 C py 431 -7.697300 16 N px 488 -6.762584 18 O s 546 -5.956251 23 H s 228 -5.912964 9 C px 286 -5.365978 11 C px Vector 146 Occ=0.000000D+00 E= 4.979595D-01 MO Center= 4.6D-01, 1.7D-01, 2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.681224 7 C s 314 19.265886 12 N s 130 -12.528338 5 C s 133 10.240278 5 C pz 430 9.162206 16 N s 372 -8.976779 14 O s 43 8.466314 2 N s 343 -8.122793 13 O s 257 -6.917853 10 C px 287 -5.919234 11 C py Vector 147 Occ=0.000000D+00 E= 5.030706D-01 MO Center= -2.1D-01, -1.6D-01, -1.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 11.023258 12 N s 200 8.144577 8 C py 432 -7.104095 16 N py 459 6.643362 17 O s 430 -6.421489 16 N s 229 -6.060722 9 C py 343 -5.931085 13 O s 372 -5.890229 14 O s 287 -5.066432 11 C py 258 4.822345 10 C py Vector 148 Occ=0.000000D+00 E= 5.094907D-01 MO Center= -9.3D-02, -3.6D-01, -1.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 24.162619 2 N s 314 12.986523 12 N s 257 -12.816228 10 C px 132 9.128109 5 C py 72 -9.045683 3 O s 229 8.608538 9 C py 14 -7.725822 1 O s 430 6.354029 16 N s 401 -6.203561 15 O s 287 5.803895 11 C py Vector 149 Occ=0.000000D+00 E= 5.161452D-01 MO Center= -8.4D-02, 4.6D-01, 2.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.259110 7 C s 200 -13.222249 8 C py 133 9.713513 5 C pz 43 -9.345675 2 N s 199 8.884676 8 C px 432 8.405103 16 N py 430 7.172381 16 N s 314 -6.301245 12 N s 104 -5.376591 4 C pz 14 5.037640 1 O s Vector 150 Occ=0.000000D+00 E= 5.210908D-01 MO Center= 1.2D+00, -2.2D-01, 6.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 33.475343 12 N s 169 19.869608 7 C s 257 -17.665847 10 C px 372 -12.708268 14 O s 130 -11.995169 5 C s 259 -10.130628 10 C pz 43 -8.819764 2 N s 315 8.700235 12 N px 133 8.369773 5 C pz 343 -8.135135 13 O s Vector 151 Occ=0.000000D+00 E= 5.374382D-01 MO Center= -9.4D-01, 3.5D-01, -2.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.318668 16 N s 488 -8.490839 18 O s 169 8.096756 7 C s 199 8.021233 8 C px 431 -7.884367 16 N px 257 7.655976 10 C px 103 7.394993 4 C py 132 -5.720372 5 C py 102 5.498178 4 C px 228 -5.334309 9 C px Vector 152 Occ=0.000000D+00 E= 5.456620D-01 MO Center= -7.7D-01, -1.9D-01, -9.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 29.888075 2 N s 430 -22.193143 16 N s 169 16.785046 7 C s 103 13.131001 4 C py 14 -12.695967 1 O s 401 11.609766 15 O s 102 11.410988 4 C px 459 11.036678 17 O s 314 -10.838120 12 N s 257 10.232940 10 C px Vector 153 Occ=0.000000D+00 E= 5.558910D-01 MO Center= -1.4D-01, 3.6D-01, -9.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 17.737177 12 N s 257 -15.839952 10 C px 169 -14.583224 7 C s 343 -10.893052 13 O s 126 10.254010 5 C s 133 -8.930944 5 C pz 223 -8.501581 9 C s 252 -7.996198 10 C s 102 -7.891067 4 C px 199 -7.324719 8 C px Vector 154 Occ=0.000000D+00 E= 5.629979D-01 MO Center= 5.4D-01, -3.7D-01, 5.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.130393 11 C s 169 9.824705 7 C s 343 -6.817946 13 O s 372 6.537030 14 O s 133 6.179318 5 C pz 130 -5.811173 5 C s 317 -4.462560 12 N pz 316 3.846538 12 N py 223 -3.329490 9 C s 200 3.017433 8 C py Vector 155 Occ=0.000000D+00 E= 5.701954D-01 MO Center= -2.6D-01, 2.3D-01, -5.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.210174 16 N s 488 -15.767366 18 O s 43 -14.353315 2 N s 343 -10.716020 13 O s 200 -9.862342 8 C py 103 -9.438218 4 C py 431 -8.340953 16 N px 372 8.219077 14 O s 316 8.062177 12 N py 229 7.669804 9 C py Vector 156 Occ=0.000000D+00 E= 5.806263D-01 MO Center= -2.8D-01, -1.0D+00, -5.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 34.533230 2 N s 72 -19.126458 3 O s 103 15.136172 4 C py 102 14.410384 4 C px 44 -11.095664 2 N px 130 -8.097603 5 C s 169 8.057686 7 C s 372 7.914798 14 O s 281 -7.740143 11 C s 287 -6.881046 11 C py Vector 157 Occ=0.000000D+00 E= 5.881978D-01 MO Center= 6.3D-02, 6.9D-01, -2.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 36.033889 16 N s 169 19.242769 7 C s 488 -16.658361 18 O s 199 15.814865 8 C px 343 14.482799 13 O s 200 -13.199490 8 C py 257 11.466163 10 C px 130 -10.539790 5 C s 372 -9.198390 14 O s 431 -8.924054 16 N px Vector 158 Occ=0.000000D+00 E= 5.989347D-01 MO Center= -3.4D-01, -2.4D-01, -5.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -15.442271 12 N s 257 14.121720 10 C px 431 -13.353933 16 N px 488 -12.579640 18 O s 43 -11.471030 2 N s 459 10.559139 17 O s 228 -10.244509 9 C px 133 -9.163498 5 C pz 169 -8.571834 7 C s 132 -8.482133 5 C py Vector 159 Occ=0.000000D+00 E= 6.017978D-01 MO Center= -9.5D-01, 2.4D-01, -1.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.921624 7 C s 459 -20.877868 17 O s 430 16.240494 16 N s 72 13.506679 3 O s 133 13.420646 5 C pz 314 -12.883351 12 N s 432 11.798273 16 N py 14 -10.093346 1 O s 488 9.861389 18 O s 372 8.498614 14 O s Vector 160 Occ=0.000000D+00 E= 6.057968D-01 MO Center= 5.4D-01, 5.5D-01, 3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 26.860714 16 N s 343 -15.799925 13 O s 372 15.706751 14 O s 459 -13.528531 17 O s 316 11.363306 12 N py 317 -9.990845 12 N pz 169 9.934691 7 C s 200 -9.139684 8 C py 133 7.532366 5 C pz 199 7.321086 8 C px Vector 161 Occ=0.000000D+00 E= 6.158336D-01 MO Center= 4.4D-03, -1.5D-01, -4.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.273315 16 N s 126 14.822543 5 C s 194 -12.406736 8 C s 43 12.196887 2 N s 169 11.868175 7 C s 257 9.360654 10 C px 97 -9.282852 4 C s 130 -8.661888 5 C s 72 -8.509301 3 O s 102 8.484963 4 C px Vector 162 Occ=0.000000D+00 E= 6.180831D-01 MO Center= -4.4D-01, -7.7D-01, -6.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.665230 1 O s 169 -16.692788 7 C s 44 -15.068902 2 N px 132 14.949033 5 C py 72 -11.470035 3 O s 286 -10.859558 11 C px 133 -9.430973 5 C pz 200 -8.438081 8 C py 257 7.783071 10 C px 43 -6.645163 2 N s Vector 163 Occ=0.000000D+00 E= 6.347464D-01 MO Center= -6.4D-01, -1.2D+00, -3.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -18.861002 3 O s 14 17.829986 1 O s 44 -15.067437 2 N px 459 -12.013902 17 O s 132 10.679779 5 C py 488 9.519176 18 O s 45 8.293058 2 N py 431 7.531936 16 N px 432 6.831593 16 N py 46 -6.375100 2 N pz Vector 164 Occ=0.000000D+00 E= 6.401951D-01 MO Center= -6.7D-01, 7.1D-01, -5.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -14.031660 18 O s 459 13.919936 17 O s 431 -11.644442 16 N px 126 -10.521538 5 C s 432 -6.588432 16 N py 228 -6.262330 9 C px 165 4.352791 7 C s 433 -4.233453 16 N pz 169 3.841683 7 C s 199 3.687820 8 C px Vector 165 Occ=0.000000D+00 E= 6.482788D-01 MO Center= -3.1D-01, -3.3D-01, -5.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.735720 7 C s 44 -10.480852 2 N px 72 -9.917378 3 O s 459 8.333889 17 O s 488 -7.644660 18 O s 102 7.487082 4 C px 14 7.363817 1 O s 130 -7.214720 5 C s 133 6.245152 5 C pz 431 -6.023137 16 N px Vector 166 Occ=0.000000D+00 E= 6.572046D-01 MO Center= -3.2D-02, -3.4D-01, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.284151 1 O s 169 9.052810 7 C s 44 -8.923068 2 N px 72 -8.585985 3 O s 132 8.207341 5 C py 223 7.071227 9 C s 459 -6.664596 17 O s 488 6.678913 18 O s 431 6.264173 16 N px 45 5.916956 2 N py Vector 167 Occ=0.000000D+00 E= 6.586974D-01 MO Center= -2.7D-01, 2.6D-01, -6.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.696106 7 C s 459 14.447437 17 O s 252 -11.701795 10 C s 431 -10.311954 16 N px 430 -9.715749 16 N s 200 8.831000 8 C py 488 -8.681354 18 O s 194 6.846296 8 C s 432 -6.563119 16 N py 43 -6.365835 2 N s Vector 168 Occ=0.000000D+00 E= 6.695246D-01 MO Center= -1.3D+00, 1.0D-01, -5.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -9.170364 7 C s 194 -9.176312 8 C s 97 9.026078 4 C s 43 -7.747435 2 N s 165 -7.054977 7 C s 430 6.147775 16 N s 133 -4.579671 5 C pz 459 -4.537600 17 O s 130 4.246652 5 C s 102 -4.209187 4 C px Vector 169 Occ=0.000000D+00 E= 6.725495D-01 MO Center= -7.2D-01, -2.1D-01, -7.5D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.274717 2 N s 488 -7.557793 18 O s 431 -7.465961 16 N px 169 6.616786 7 C s 103 6.550007 4 C py 199 6.384059 8 C px 14 -6.255209 1 O s 130 -5.800038 5 C s 194 5.561293 8 C s 430 5.305559 16 N s Vector 170 Occ=0.000000D+00 E= 6.754078D-01 MO Center= -9.8D-01, 1.3D-01, -1.3D+00, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.332223 4 C s 169 9.793811 7 C s 43 -8.994676 2 N s 314 9.008983 12 N s 165 8.384163 7 C s 223 -7.903203 9 C s 257 -7.503275 10 C px 133 7.163463 5 C pz 103 -6.670442 4 C py 130 -4.969143 5 C s Vector 171 Occ=0.000000D+00 E= 6.806392D-01 MO Center= -4.4D-01, -2.2D-01, -1.3D+00, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.851238 7 C s 44 -6.526242 2 N px 14 5.942692 1 O s 169 5.924881 7 C s 132 5.281964 5 C py 72 -5.082139 3 O s 430 -4.659397 16 N s 223 4.607243 9 C s 286 -4.436766 11 C px 130 -4.219715 5 C s Vector 172 Occ=0.000000D+00 E= 6.888156D-01 MO Center= -2.9D-01, -3.9D-01, -5.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.820387 7 C s 430 13.516171 16 N s 43 12.638650 2 N s 130 -10.311974 5 C s 199 9.923462 8 C px 133 9.679805 5 C pz 72 -8.577886 3 O s 102 8.295985 4 C px 131 -6.502531 5 C px 44 -6.108233 2 N px Vector 173 Occ=0.000000D+00 E= 6.983158D-01 MO Center= -3.7D-01, 8.5D-01, -7.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.592463 9 C s 431 -8.101598 16 N px 314 8.047709 12 N s 132 -7.459696 5 C py 459 7.343214 17 O s 72 -7.200519 3 O s 44 -6.836858 2 N px 102 5.675609 4 C px 126 -5.660299 5 C s 546 -5.677484 23 H s Vector 174 Occ=0.000000D+00 E= 7.146461D-01 MO Center= -1.9D-01, 7.9D-01, 6.2D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 8.273491 5 C py 546 -7.285117 23 H s 432 6.859555 16 N py 194 6.565640 8 C s 430 -6.557868 16 N s 252 6.239363 10 C s 257 5.333070 10 C px 200 -5.230855 8 C py 401 5.223290 15 O s 223 -5.107726 9 C s Vector 175 Occ=0.000000D+00 E= 7.230018D-01 MO Center= -6.3D-01, -4.2D-01, -5.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.402295 5 C s 169 -15.316060 7 C s 97 -9.871887 4 C s 130 7.433288 5 C s 165 -6.704363 7 C s 133 -6.023424 5 C pz 194 -6.045044 8 C s 148 -5.575509 6 H s 102 -5.208853 4 C px 199 -4.087134 8 C px Vector 176 Occ=0.000000D+00 E= 7.337589D-01 MO Center= -1.4D-04, 2.1D-01, -5.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.986276 7 C s 165 10.375612 7 C s 130 -9.795286 5 C s 430 9.516915 16 N s 133 7.517794 5 C pz 43 7.312637 2 N s 401 7.306799 15 O s 199 6.982754 8 C px 126 -6.896752 5 C s 223 -6.376254 9 C s Vector 177 Occ=0.000000D+00 E= 7.370383D-01 MO Center= 1.0D-01, 2.9D-01, 1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.115041 5 C s 169 11.467935 7 C s 430 8.517827 16 N s 252 8.369178 10 C s 131 -7.842921 5 C px 546 -7.088797 23 H s 199 6.008393 8 C px 281 -5.858044 11 C s 133 5.351156 5 C pz 102 5.284044 4 C px Vector 178 Occ=0.000000D+00 E= 7.411794D-01 MO Center= 3.4D-02, 2.7D-01, -5.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.297398 7 C s 130 -9.876795 5 C s 133 6.858432 5 C pz 228 6.856525 9 C px 459 -6.362003 17 O s 257 -6.082494 10 C px 194 5.842785 8 C s 252 -5.753043 10 C s 172 5.709046 7 C pz 488 5.651713 18 O s Vector 179 Occ=0.000000D+00 E= 7.544345D-01 MO Center= 2.8D-01, -8.6D-02, 1.2D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.299984 7 C s 43 9.763068 2 N s 133 7.360507 5 C pz 546 5.993406 23 H s 126 5.955067 5 C s 130 -5.852746 5 C s 103 4.826371 4 C py 314 4.592770 12 N s 401 -4.597488 15 O s 194 4.514517 8 C s Vector 180 Occ=0.000000D+00 E= 7.642572D-01 MO Center= 4.2D-01, -3.0D-03, 6.8D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.685074 12 N s 97 -6.673416 4 C s 281 5.909813 11 C s 165 5.849509 7 C s 310 -5.826046 12 N s 200 -5.709109 8 C py 223 -4.820028 9 C s 315 -4.606199 12 N px 432 4.497612 16 N py 287 -4.242041 11 C py Vector 181 Occ=0.000000D+00 E= 7.687890D-01 MO Center= -1.1D+00, -2.9D-01, -1.2D+00, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 33.804146 7 C s 130 -13.945572 5 C s 165 11.838807 7 C s 131 8.416197 5 C px 172 6.531315 7 C pz 148 6.210005 6 H s 126 -6.152478 5 C s 286 6.097780 11 C px 43 5.876425 2 N s 133 5.850557 5 C pz Vector 182 Occ=0.000000D+00 E= 7.768473D-01 MO Center= 4.4D-02, -3.6D-01, -2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.388272 7 C s 546 -10.160500 23 H s 430 9.553487 16 N s 43 9.286328 2 N s 287 -8.921152 11 C py 199 8.378185 8 C px 130 -8.254943 5 C s 102 7.261787 4 C px 536 -6.416421 22 H s 133 6.002814 5 C pz Vector 183 Occ=0.000000D+00 E= 7.876229D-01 MO Center= 2.8D-01, -1.1D-01, -9.5D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.298333 2 N s 97 -8.201754 4 C s 252 7.879588 10 C s 126 -7.331050 5 C s 72 -6.819083 3 O s 102 6.828224 4 C px 286 -6.823987 11 C px 257 6.589786 10 C px 194 6.388833 8 C s 310 -5.975428 12 N s Vector 184 Occ=0.000000D+00 E= 8.007593D-01 MO Center= 3.0D-01, -9.7D-02, -3.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 14.997883 16 N s 97 12.504555 4 C s 194 -12.002011 8 C s 43 -11.057415 2 N s 281 -7.138954 11 C s 314 6.550371 12 N s 252 -6.334015 10 C s 488 -6.347266 18 O s 130 -5.711881 5 C s 103 -5.570334 4 C py Vector 185 Occ=0.000000D+00 E= 8.026793D-01 MO Center= 4.4D-01, -3.2D-01, -1.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.801806 7 C s 130 -11.099353 5 C s 133 10.013134 5 C pz 102 8.680743 4 C px 199 8.512028 8 C px 223 7.309184 9 C s 131 -7.178025 5 C px 252 -6.474117 10 C s 401 -6.297965 15 O s 43 5.939682 2 N s Vector 186 Occ=0.000000D+00 E= 8.175522D-01 MO Center= 2.5D-02, -2.6D-02, 3.7D-03, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.770536 7 C s 43 12.801827 2 N s 130 -11.802229 5 C s 223 -10.851928 9 C s 546 -7.369100 23 H s 401 7.275888 15 O s 133 6.797683 5 C pz 198 -6.136340 8 C s 310 5.567187 12 N s 281 -5.256036 11 C s Vector 187 Occ=0.000000D+00 E= 8.261675D-01 MO Center= -2.6D-01, -1.6D-01, -3.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.043324 16 N s 169 12.171514 7 C s 165 10.691667 7 C s 194 -9.815515 8 C s 199 7.775695 8 C px 223 7.213991 9 C s 314 -6.109358 12 N s 130 -5.903254 5 C s 132 -5.671949 5 C py 488 -5.463555 18 O s Vector 188 Occ=0.000000D+00 E= 8.403583D-01 MO Center= -1.4D-01, 2.1D-01, 3.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.446195 9 C s 252 -10.744753 10 C s 43 7.422247 2 N s 546 -7.056711 23 H s 128 -5.642051 5 C py 165 5.513194 7 C s 195 -5.438643 8 C px 97 -5.176885 4 C s 98 4.986364 4 C px 257 4.144694 10 C px Vector 189 Occ=0.000000D+00 E= 8.514597D-01 MO Center= 7.1D-02, -4.5D-01, 1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.032388 7 C s 165 11.309235 7 C s 130 -10.213887 5 C s 43 9.405544 2 N s 252 -8.052964 10 C s 281 7.615539 11 C s 97 -7.246710 4 C s 194 -7.000652 8 C s 257 -6.460753 10 C px 133 5.635478 5 C pz Vector 190 Occ=0.000000D+00 E= 8.685231D-01 MO Center= 3.2D-01, 7.5D-01, 4.3D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.079704 9 C s 165 -5.756722 7 C s 546 -4.857477 23 H s 430 -4.488218 16 N s 314 -4.109003 12 N s 401 3.647037 15 O s 195 -3.039869 8 C px 97 2.994363 4 C s 254 -2.669785 10 C py 281 -2.546051 11 C s Vector 191 Occ=0.000000D+00 E= 8.728579D-01 MO Center= -3.2D-02, 1.9D-01, -3.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 9.306463 5 C s 430 -8.016867 16 N s 43 -7.928170 2 N s 194 -7.731417 8 C s 169 -7.118120 7 C s 102 -6.192904 4 C px 97 6.130317 4 C s 281 -6.147431 11 C s 310 5.929273 12 N s 199 -5.638332 8 C px Vector 192 Occ=0.000000D+00 E= 8.777343D-01 MO Center= -2.3D-01, -4.5D-01, -2.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 12.004584 8 C s 223 -11.080996 9 C s 43 -9.492177 2 N s 430 -9.095085 16 N s 126 -8.885108 5 C s 97 7.505576 4 C s 546 -7.308601 23 H s 488 6.062865 18 O s 401 5.714045 15 O s 165 5.084237 7 C s Vector 193 Occ=0.000000D+00 E= 8.852348D-01 MO Center= -2.9D-01, -5.3D-01, -1.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.223321 4 C s 169 9.954742 7 C s 39 -7.776562 2 N s 126 -7.640572 5 C s 165 6.118948 7 C s 130 -6.002544 5 C s 133 5.376636 5 C pz 102 4.642657 4 C px 223 -4.639577 9 C s 14 3.514527 1 O s Vector 194 Occ=0.000000D+00 E= 8.917625D-01 MO Center= 3.9D-01, -5.2D-01, 3.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 16.611215 11 C s 97 -9.345143 4 C s 252 -9.378660 10 C s 126 8.112465 5 C s 165 -6.505549 7 C s 169 -5.400132 7 C s 254 5.240228 10 C py 283 4.938124 11 C py 130 4.406475 5 C s 43 -3.894110 2 N s Vector 195 Occ=0.000000D+00 E= 9.041071D-01 MO Center= -3.2D-01, 1.1D+00, 1.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 8.028391 16 N s 97 7.546635 4 C s 281 -5.792080 11 C s 195 5.086662 8 C px 310 -4.652824 12 N s 401 -4.211537 15 O s 132 -4.177336 5 C py 546 4.091071 23 H s 224 3.837928 9 C px 254 -3.447360 10 C py Vector 196 Occ=0.000000D+00 E= 9.110407D-01 MO Center= -5.0D-01, 4.2D-01, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 17.042520 11 C s 252 -10.499686 10 C s 98 -9.942887 4 C px 97 -8.714568 4 C s 546 -7.297270 23 H s 169 -6.489405 7 C s 128 6.456116 5 C py 401 5.554096 15 O s 282 -5.512752 11 C px 426 5.412118 16 N s Vector 197 Occ=0.000000D+00 E= 9.177452D-01 MO Center= 7.7D-01, -1.4D-01, -6.1D-03, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.734264 7 C s 252 -5.754747 10 C s 310 5.278310 12 N s 223 4.232019 9 C s 430 -4.148070 16 N s 426 -3.876857 16 N s 314 3.848704 12 N s 196 3.646071 8 C py 401 3.649908 15 O s 129 3.544016 5 C pz Vector 198 Occ=0.000000D+00 E= 9.258166D-01 MO Center= -1.2D-01, 2.8D-01, -3.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 12.866435 7 C s 281 -9.923311 11 C s 194 -6.819510 8 C s 253 -5.736015 10 C px 546 5.622397 23 H s 252 5.384208 10 C s 314 -5.361129 12 N s 401 -5.222193 15 O s 169 -5.031206 7 C s 310 4.982687 12 N s Vector 199 Occ=0.000000D+00 E= 9.482961D-01 MO Center= 6.4D-01, 3.7D-02, 2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.269028 9 C s 281 7.830162 11 C s 401 -7.240699 15 O s 253 7.188228 10 C px 310 -7.164114 12 N s 194 -6.201181 8 C s 314 5.190168 12 N s 169 -4.560746 7 C s 546 4.559161 23 H s 224 -4.438873 9 C px Vector 200 Occ=0.000000D+00 E= 9.709218D-01 MO Center= -2.4D-01, -1.9D-01, -3.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.242214 7 C s 39 9.116722 2 N s 252 8.410985 10 C s 43 8.188539 2 N s 133 7.342866 5 C pz 130 -7.015834 5 C s 99 6.207405 4 C py 426 6.213403 16 N s 310 5.544947 12 N s 253 -5.341145 10 C px Vector 201 Occ=0.000000D+00 E= 9.748667D-01 MO Center= -1.6D-01, 9.2D-02, -7.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 6.775705 7 C s 133 5.804187 5 C pz 194 4.177373 8 C s 316 4.003277 12 N py 104 -3.889895 4 C pz 343 -3.827994 13 O s 199 3.587758 8 C px 223 -3.494469 9 C s 287 3.434481 11 C py 46 3.370840 2 N pz Vector 202 Occ=0.000000D+00 E= 9.893008D-01 MO Center= 6.9D-01, -1.1D+00, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.499047 11 C s 102 -3.910126 4 C px 223 -3.887772 9 C s 169 -3.675001 7 C s 133 -3.614668 5 C pz 254 3.075804 10 C py 97 -3.017208 4 C s 258 -3.030393 10 C py 546 2.922846 23 H s 286 2.732367 11 C px Vector 203 Occ=0.000000D+00 E= 9.984320D-01 MO Center= 3.2D-01, 7.8D-02, -1.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -4.121875 9 C s 103 4.086947 4 C py 102 3.938999 4 C px 169 3.866451 7 C s 286 -3.596700 11 C px 44 -3.572609 2 N px 316 -3.497066 12 N py 287 -3.411294 11 C py 254 3.357097 10 C py 372 -3.111213 14 O s Vector 204 Occ=0.000000D+00 E= 1.001942D+00 MO Center= -7.8D-01, 6.0D-01, -7.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 6.904854 8 C py 201 -5.707756 8 C pz 281 -5.491030 11 C s 104 4.225328 4 C pz 257 -4.226123 10 C px 433 3.498982 16 N pz 223 3.369243 9 C s 97 3.242453 4 C s 230 3.172391 9 C pz 126 -3.144598 5 C s Vector 205 Occ=0.000000D+00 E= 1.019690D+00 MO Center= -4.2D-01, -2.8D-02, -8.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.322605 11 C s 401 6.412126 15 O s 426 -6.007527 16 N s 314 -5.243485 12 N s 430 -5.044520 16 N s 196 4.954042 8 C py 225 -4.646564 9 C py 546 -4.424862 23 H s 43 4.105790 2 N s 99 3.911600 4 C py Vector 206 Occ=0.000000D+00 E= 1.037248D+00 MO Center= 1.0D-01, -4.1D-01, -1.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.929114 8 C s 254 -6.459436 10 C py 43 5.109373 2 N s 281 -5.093244 11 C s 223 4.704539 9 C s 430 -4.151510 16 N s 224 3.987958 9 C px 282 -2.904766 11 C px 39 -2.616641 2 N s 165 -2.578158 7 C s Vector 207 Occ=0.000000D+00 E= 1.045023D+00 MO Center= 3.3D-01, -5.6D-01, 8.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.883755 5 C s 314 7.177284 12 N s 97 -5.897516 4 C s 165 -5.652678 7 C s 254 -5.171263 10 C py 343 -4.612086 13 O s 281 -4.556036 11 C s 43 -4.138282 2 N s 310 -4.121815 12 N s 39 3.810890 2 N s Vector 208 Occ=0.000000D+00 E= 1.053277D+00 MO Center= -4.9D-01, -5.5D-01, -2.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 18.845521 5 C s 194 -9.742376 8 C s 430 5.921536 16 N s 314 -4.982655 12 N s 99 -4.854443 4 C py 43 4.697130 2 N s 254 4.652085 10 C py 223 -4.086707 9 C s 122 -3.746048 5 C s 14 -3.385231 1 O s Vector 209 Occ=0.000000D+00 E= 1.054264D+00 MO Center= -4.5D-01, 3.8D-01, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -8.463068 16 N s 43 7.709236 2 N s 126 5.243608 5 C s 39 -4.882405 2 N s 195 4.834889 8 C px 97 3.955870 4 C s 132 3.898365 5 C py 314 3.469580 12 N s 488 3.298497 18 O s 223 -3.164914 9 C s Vector 210 Occ=0.000000D+00 E= 1.063058D+00 MO Center= -1.9D-01, 4.1D-01, -2.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.186608 5 C s 426 -10.198301 16 N s 196 7.368056 8 C py 194 7.136439 8 C s 43 6.648078 2 N s 430 6.051233 16 N s 39 -6.021126 2 N s 225 -5.780538 9 C py 224 5.557673 9 C px 169 5.522403 7 C s Vector 211 Occ=0.000000D+00 E= 1.087563D+00 MO Center= 2.4D-01, 4.1D-02, -1.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.142153 9 C s 252 -9.466906 10 C s 225 -7.404801 9 C py 194 -7.154439 8 C s 254 -5.796050 10 C py 426 5.644936 16 N s 253 5.565860 10 C px 431 5.400464 16 N px 43 5.140753 2 N s 228 4.280792 9 C px Vector 212 Occ=0.000000D+00 E= 1.092964D+00 MO Center= 3.7D-01, 3.3D-01, 2.2D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.165771 5 C s 224 10.252687 9 C px 169 -8.647371 7 C s 254 -6.789799 10 C py 430 -6.763893 16 N s 165 -6.360427 7 C s 97 -6.286209 4 C s 196 6.194674 8 C py 194 5.690210 8 C s 130 5.124564 5 C s Vector 213 Occ=0.000000D+00 E= 1.115198D+00 MO Center= -4.8D-02, -2.7D-01, -6.5D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.805971 11 C s 97 -11.719293 4 C s 252 -10.321674 10 C s 223 10.133979 9 C s 194 -8.780704 8 C s 165 7.668367 7 C s 126 -6.461626 5 C s 253 6.449571 10 C px 39 6.168029 2 N s 426 5.423485 16 N s Vector 214 Occ=0.000000D+00 E= 1.127666D+00 MO Center= 1.3D-01, -2.5D-01, -5.9D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.917560 9 C s 252 -9.317934 10 C s 169 -9.256680 7 C s 43 -9.173466 2 N s 97 -7.415812 4 C s 126 7.322164 5 C s 130 5.546347 5 C s 281 5.495331 11 C s 253 5.063109 10 C px 194 -4.707267 8 C s Vector 215 Occ=0.000000D+00 E= 1.139698D+00 MO Center= -4.9D-01, 4.3D-01, -2.7D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.026431 5 C s 223 -11.075539 9 C s 252 8.296277 10 C s 430 -7.463492 16 N s 253 -6.397408 10 C px 225 6.016428 9 C py 97 5.785356 4 C s 254 5.724346 10 C py 194 -5.496941 8 C s 282 5.476275 11 C px Vector 216 Occ=0.000000D+00 E= 1.155780D+00 MO Center= 2.3D-01, 1.0D-01, 2.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.885628 8 C s 126 -6.525317 5 C s 310 4.065227 12 N s 43 4.003983 2 N s 131 -3.648388 5 C px 127 -3.501032 5 C px 430 2.937944 16 N s 99 2.891367 4 C py 252 -2.610259 10 C s 199 2.548891 8 C px Vector 217 Occ=0.000000D+00 E= 1.163957D+00 MO Center= 1.4D+00, 2.7D-01, 2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.151152 2 N s 252 -4.868374 10 C s 126 4.372631 5 C s 196 4.257991 8 C py 311 -4.136036 12 N px 343 3.678989 13 O s 372 3.676427 14 O s 165 3.577426 7 C s 253 -3.538736 10 C px 257 -2.865082 10 C px Vector 218 Occ=0.000000D+00 E= 1.171297D+00 MO Center= 4.3D-01, -3.4D-02, -1.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.413740 5 C s 43 -5.893232 2 N s 194 -5.744658 8 C s 401 5.710985 15 O s 281 5.492146 11 C s 97 -5.451711 4 C s 196 5.367074 8 C py 426 -4.484459 16 N s 252 -4.442315 10 C s 283 4.219812 11 C py Vector 219 Occ=0.000000D+00 E= 1.178854D+00 MO Center= -4.7D-01, 4.3D-01, -5.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -10.874789 10 C s 223 10.008341 9 C s 97 -6.595931 4 C s 225 -6.607788 9 C py 253 5.169613 10 C px 254 -5.078338 10 C py 126 4.589158 5 C s 281 4.538737 11 C s 165 3.754006 7 C s 196 3.735429 8 C py Vector 220 Occ=0.000000D+00 E= 1.182758D+00 MO Center= 1.5D-01, -8.0D-01, -6.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.036038 9 C s 165 10.398368 7 C s 169 9.151908 7 C s 252 -8.623584 10 C s 194 -8.114464 8 C s 281 6.500859 11 C s 225 -5.868439 9 C py 253 5.854678 10 C px 133 5.818998 5 C pz 43 5.237946 2 N s Vector 221 Occ=0.000000D+00 E= 1.188900D+00 MO Center= -8.8D-01, -1.7D-02, -4.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.904082 5 C s 281 8.624765 11 C s 426 -7.937368 16 N s 132 -7.248426 5 C py 97 -7.093010 4 C s 283 5.740286 11 C py 252 -5.648165 10 C s 99 -5.266452 4 C py 223 4.787654 9 C s 254 4.428458 10 C py Vector 222 Occ=0.000000D+00 E= 1.194593D+00 MO Center= -1.1D-01, -1.0D-01, -6.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.362255 5 C s 252 -7.172805 10 C s 39 -6.612676 2 N s 281 5.874294 11 C s 426 -5.031892 16 N s 459 4.574457 17 O s 223 4.518449 9 C s 127 4.232565 5 C px 194 -4.024006 8 C s 99 -3.736733 4 C py Vector 223 Occ=0.000000D+00 E= 1.203900D+00 MO Center= -3.1D-01, 7.0D-02, 1.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 11.409278 16 N s 281 7.976226 11 C s 488 -5.303414 18 O s 98 -4.238957 4 C px 459 -4.087627 17 O s 426 3.987180 16 N s 199 3.700447 8 C px 252 -3.473493 10 C s 257 3.381006 10 C px 14 -3.114924 1 O s Vector 224 Occ=0.000000D+00 E= 1.205768D+00 MO Center= -7.0D-01, -1.1D+00, -2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 8.681818 10 C s 223 -7.216337 9 C s 281 -6.787622 11 C s 169 -6.217487 7 C s 253 -5.493842 10 C px 426 4.715010 16 N s 225 4.227715 9 C py 165 -4.030881 7 C s 283 -3.372604 11 C py 459 -3.323892 17 O s Vector 225 Occ=0.000000D+00 E= 1.212081D+00 MO Center= 7.6D-01, 6.9D-01, 4.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 18.940296 5 C s 223 14.155320 9 C s 97 -11.888540 4 C s 252 -11.599230 10 C s 194 -10.487246 8 C s 281 8.499103 11 C s 225 -6.724666 9 C py 253 6.410242 10 C px 99 -5.530337 4 C py 196 4.567157 8 C py Vector 226 Occ=0.000000D+00 E= 1.217044D+00 MO Center= -1.0D-01, -5.2D-01, -1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.187395 2 N s 126 -6.501288 5 C s 223 6.019478 9 C s 195 -5.939005 8 C px 426 -5.966086 16 N s 132 -5.871501 5 C py 99 5.812021 4 C py 314 -4.852350 12 N s 281 -4.004186 11 C s 103 3.871575 4 C py Vector 227 Occ=0.000000D+00 E= 1.218662D+00 MO Center= 4.1D-01, 3.1D-01, 2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.820559 10 C px 195 -6.100247 8 C px 401 5.415878 15 O s 224 -4.991814 9 C px 169 4.529191 7 C s 102 3.863613 4 C px 228 -3.769189 9 C px 459 -3.750570 17 O s 254 3.190058 10 C py 286 -3.087082 11 C px Vector 228 Occ=0.000000D+00 E= 1.232707D+00 MO Center= -3.3D-01, -5.8D-01, -3.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.712129 2 N s 165 -6.954679 7 C s 281 6.794933 11 C s 169 -6.371129 7 C s 72 -5.600065 3 O s 194 -5.204139 8 C s 314 5.151492 12 N s 372 -4.998626 14 O s 39 4.307266 2 N s 426 4.304333 16 N s Vector 229 Occ=0.000000D+00 E= 1.236696D+00 MO Center= -2.3D-02, 7.4D-01, -1.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.827541 16 N s 194 8.560949 8 C s 372 -7.021329 14 O s 195 5.966740 8 C px 169 5.833413 7 C s 314 5.554885 12 N s 43 -5.393854 2 N s 223 -5.364055 9 C s 126 -5.261584 5 C s 224 4.467534 9 C px Vector 230 Occ=0.000000D+00 E= 1.240755D+00 MO Center= 3.1D-01, 9.7D-02, -8.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.819909 7 C s 314 8.724993 12 N s 257 -8.362747 10 C px 126 -7.174392 5 C s 97 6.791863 4 C s 252 6.238208 10 C s 165 5.311636 7 C s 228 5.045737 9 C px 133 4.652027 5 C pz 430 4.639971 16 N s Vector 231 Occ=0.000000D+00 E= 1.250849D+00 MO Center= -9.8D-02, 3.3D-01, 5.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.946888 11 C s 223 -6.215184 9 C s 99 -5.073583 4 C py 283 4.379723 11 C py 126 4.300588 5 C s 459 3.962901 17 O s 195 3.884325 8 C px 39 -3.655732 2 N s 98 -3.606820 4 C px 14 -3.496945 1 O s Vector 232 Occ=0.000000D+00 E= 1.253053D+00 MO Center= -5.3D-01, -2.4D-01, 2.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.600065 11 C s 223 -5.536283 9 C s 126 5.064170 5 C s 254 5.047735 10 C py 283 4.899863 11 C py 165 -4.731177 7 C s 97 4.344000 4 C s 43 4.127618 2 N s 39 -4.105373 2 N s 99 -3.770907 4 C py Vector 233 Occ=0.000000D+00 E= 1.256663D+00 MO Center= 1.1D+00, 4.6D-01, 4.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 4.990639 13 O s 72 -4.511541 3 O s 14 4.232858 1 O s 314 -3.369460 12 N s 39 3.061611 2 N s 488 -2.917514 18 O s 44 -2.849890 2 N px 230 2.475309 9 C pz 459 2.084132 17 O s 201 -2.024721 8 C pz Vector 234 Occ=0.000000D+00 E= 1.266661D+00 MO Center= -6.3D-01, -7.1D-02, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.725536 3 O s 488 -7.169510 18 O s 44 6.670532 2 N px 431 -6.523177 16 N px 14 -6.193625 1 O s 126 5.834783 5 C s 194 5.475105 8 C s 426 -5.471639 16 N s 39 5.155333 2 N s 196 5.016537 8 C py Vector 235 Occ=0.000000D+00 E= 1.269118D+00 MO Center= 7.5D-02, 1.7D-01, -1.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 8.342210 18 O s 252 7.831894 10 C s 459 -6.289086 17 O s 254 -4.842704 10 C py 314 4.768026 12 N s 431 4.709662 16 N px 283 -4.612211 11 C py 282 -4.490667 11 C px 432 3.966373 16 N py 194 3.913055 8 C s Vector 236 Occ=0.000000D+00 E= 1.279470D+00 MO Center= -1.6D-01, -1.1D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.681109 1 O s 430 8.165660 16 N s 39 -7.937078 2 N s 132 6.779985 5 C py 252 -6.617011 10 C s 459 -6.547551 17 O s 200 -6.157322 8 C py 426 6.064158 16 N s 281 5.619611 11 C s 372 5.573151 14 O s Vector 237 Occ=0.000000D+00 E= 1.282395D+00 MO Center= -3.8D-01, -4.2D-01, -4.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 13.980268 8 C s 72 -6.323904 3 O s 223 -5.884579 9 C s 283 -5.766346 11 C py 281 -5.726847 11 C s 254 -5.509219 10 C py 224 5.369566 9 C px 431 -5.080171 16 N px 43 5.000110 2 N s 39 4.760541 2 N s Vector 238 Occ=0.000000D+00 E= 1.284919D+00 MO Center= 5.3D-01, -5.7D-01, 3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 10.492559 10 C s 126 8.679823 5 C s 169 -8.210150 7 C s 194 -6.252700 8 C s 97 -5.522010 4 C s 14 4.704664 1 O s 314 -4.521381 12 N s 133 -4.018294 5 C pz 223 3.887037 9 C s 224 -3.891980 9 C px Vector 239 Occ=0.000000D+00 E= 1.288490D+00 MO Center= 2.3D-01, 2.3D-01, -8.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.789218 2 N s 169 11.141586 7 C s 252 8.033074 10 C s 130 -7.180665 5 C s 281 -6.492358 11 C s 430 5.920288 16 N s 98 5.527487 4 C px 102 5.274658 4 C px 488 -5.081339 18 O s 224 -5.044636 9 C px Vector 240 Occ=0.000000D+00 E= 1.295337D+00 MO Center= 1.4D-01, -1.7D-01, -3.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 12.943273 12 N s 343 -7.070175 13 O s 257 -6.653172 10 C px 43 -4.847687 2 N s 126 4.829069 5 C s 259 -4.699067 10 C pz 14 4.483242 1 O s 169 4.353453 7 C s 194 -4.354514 8 C s 97 -3.991453 4 C s Vector 241 Occ=0.000000D+00 E= 1.303769D+00 MO Center= -3.5D-01, -6.1D-01, -1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 8.821762 13 O s 252 7.142978 10 C s 126 6.374538 5 C s 97 -6.174487 4 C s 14 -5.265191 1 O s 314 -5.241542 12 N s 43 4.835841 2 N s 316 -4.235842 12 N py 165 -3.992078 7 C s 72 3.622490 3 O s Vector 242 Occ=0.000000D+00 E= 1.306963D+00 MO Center= -3.3D-01, 3.2D-01, 1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.075263 5 C s 252 -8.667065 10 C s 459 -8.279636 17 O s 488 6.746940 18 O s 194 -5.632871 8 C s 431 5.549181 16 N px 430 4.248944 16 N s 97 3.906791 4 C s 43 -3.800035 2 N s 432 3.623758 16 N py Vector 243 Occ=0.000000D+00 E= 1.312879D+00 MO Center= 2.0D+00, 2.0D-01, 3.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 12.914884 12 N s 372 -12.661639 14 O s 281 7.230397 11 C s 252 -5.767943 10 C s 257 -5.527822 10 C px 317 5.554513 12 N pz 97 -5.295649 4 C s 194 -5.184655 8 C s 126 4.473957 5 C s 316 -4.322978 12 N py Vector 244 Occ=0.000000D+00 E= 1.323314D+00 MO Center= 5.3D-02, 4.5D-01, 3.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.270754 12 N s 257 -9.876193 10 C px 97 7.997981 4 C s 343 -7.224046 13 O s 194 6.706917 8 C s 397 6.408982 15 O s 430 -6.296027 16 N s 426 -5.632839 16 N s 223 -5.314789 9 C s 199 -4.425274 8 C px Vector 245 Occ=0.000000D+00 E= 1.326733D+00 MO Center= -5.2D-01, 2.1D-01, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.561285 7 C s 223 -10.990703 9 C s 194 7.814627 8 C s 165 7.188931 7 C s 133 6.601270 5 C pz 130 -5.324372 5 C s 343 5.155900 13 O s 397 4.247644 15 O s 195 4.059746 8 C px 97 3.888305 4 C s Vector 246 Occ=0.000000D+00 E= 1.339058D+00 MO Center= 7.8D-01, -1.9D-01, 2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 10.341994 13 O s 252 -8.954275 10 C s 314 -8.411401 12 N s 459 -7.776248 17 O s 281 7.482122 11 C s 169 7.442798 7 C s 126 -7.028419 5 C s 225 -5.961669 9 C py 430 5.852286 16 N s 397 5.790915 15 O s Vector 247 Occ=0.000000D+00 E= 1.345435D+00 MO Center= -2.3D-01, -5.0D-01, -1.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.071995 2 N s 281 -9.067556 11 C s 459 -6.661496 17 O s 14 -6.283513 1 O s 103 6.277383 4 C py 68 5.733908 3 O s 194 5.647416 8 C s 72 -5.096667 3 O s 430 4.884946 16 N s 372 -4.766488 14 O s Vector 248 Occ=0.000000D+00 E= 1.353501D+00 MO Center= 4.2D-01, -4.3D-02, 4.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 11.384427 10 C s 97 11.136730 4 C s 343 9.663906 13 O s 372 -9.021138 14 O s 281 -8.926590 11 C s 169 -7.567500 7 C s 316 -6.421518 12 N py 126 -6.346149 5 C s 317 5.892324 12 N pz 225 5.605575 9 C py Vector 249 Occ=0.000000D+00 E= 1.355371D+00 MO Center= 3.1D-01, 3.9D-01, 2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.860493 9 C s 169 12.890409 7 C s 488 8.202807 18 O s 126 -8.094513 5 C s 459 -7.590579 17 O s 133 7.439666 5 C pz 14 -7.195256 1 O s 431 6.418716 16 N px 195 -5.985054 8 C px 43 5.843283 2 N s Vector 250 Occ=0.000000D+00 E= 1.363121D+00 MO Center= -2.8D-01, -3.4D-01, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.792021 1 O s 372 -9.081555 14 O s 126 7.290213 5 C s 98 6.617214 4 C px 194 6.524448 8 C s 44 -6.395668 2 N px 43 -6.326227 2 N s 281 -6.220499 11 C s 314 5.909678 12 N s 45 5.619024 2 N py Vector 251 Occ=0.000000D+00 E= 1.370358D+00 MO Center= -3.9D-01, -5.0D-01, -2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 22.179060 11 C s 72 13.140608 3 O s 43 -11.739996 2 N s 194 -10.709841 8 C s 314 -9.800944 12 N s 252 -6.916073 10 C s 98 -6.802082 4 C px 430 6.804439 16 N s 200 -6.738896 8 C py 257 6.355822 10 C px Vector 252 Occ=0.000000D+00 E= 1.375803D+00 MO Center= -3.7D-01, 2.3D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 22.574511 16 N s 43 9.503480 2 N s 488 -8.701896 18 O s 169 8.422240 7 C s 459 -8.444040 17 O s 14 -7.294614 1 O s 199 7.091002 8 C px 200 -6.329725 8 C py 223 -6.036341 9 C s 372 5.655659 14 O s Vector 253 Occ=0.000000D+00 E= 1.386473D+00 MO Center= -1.6D-02, 3.7D-02, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.808254 11 C s 97 -10.359241 4 C s 343 -7.220384 13 O s 126 6.470870 5 C s 132 -5.352854 5 C py 98 -5.228026 4 C px 169 5.245653 7 C s 43 -5.082019 2 N s 426 -4.758161 16 N s 339 4.253591 13 O s Vector 254 Occ=0.000000D+00 E= 1.397742D+00 MO Center= 4.3D-01, 3.6D-01, 1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 11.350437 12 N s 252 -9.350172 10 C s 43 -8.284570 2 N s 194 -8.064837 8 C s 223 -7.770680 9 C s 169 -7.687436 7 C s 14 7.187454 1 O s 343 -6.360856 13 O s 281 5.633766 11 C s 257 -5.511604 10 C px Vector 255 Occ=0.000000D+00 E= 1.406848D+00 MO Center= -2.5D-01, 3.7D-01, 1.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.887236 7 C s 133 6.826800 5 C pz 130 -6.590172 5 C s 199 6.582280 8 C px 194 5.746099 8 C s 488 -5.713679 18 O s 281 -5.571581 11 C s 431 -5.422797 16 N px 254 -5.266123 10 C py 430 5.164675 16 N s Vector 256 Occ=0.000000D+00 E= 1.414672D+00 MO Center= -5.1D-01, 2.0D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 12.038999 16 N s 459 -11.004765 17 O s 72 -10.567592 3 O s 223 -10.151010 9 C s 252 9.703349 10 C s 14 8.870783 1 O s 225 8.561123 9 C py 44 -7.931786 2 N px 132 6.348426 5 C py 200 -5.371426 8 C py Vector 257 Occ=0.000000D+00 E= 1.417789D+00 MO Center= -5.9D-01, 7.2D-01, -2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 16.119169 18 O s 97 -14.648793 4 C s 430 -10.315056 16 N s 431 9.932515 16 N px 252 -9.850764 10 C s 281 9.496445 11 C s 43 9.064769 2 N s 459 -8.928988 17 O s 484 -6.370233 18 O s 372 5.312114 14 O s Vector 258 Occ=0.000000D+00 E= 1.426368D+00 MO Center= -3.7D-01, -5.2D-01, -3.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 15.586003 8 C s 126 -12.760586 5 C s 223 -11.255819 9 C s 281 -9.039756 11 C s 14 -8.916821 1 O s 43 7.730559 2 N s 97 6.948871 4 C s 431 -6.661935 16 N px 488 -6.536569 18 O s 132 -6.037973 5 C py Vector 259 Occ=0.000000D+00 E= 1.434457D+00 MO Center= -5.1D-01, 3.8D-02, -5.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.851915 4 C s 126 -10.626569 5 C s 194 9.747133 8 C s 43 -9.536393 2 N s 488 7.330541 18 O s 430 -7.028755 16 N s 169 -5.534323 7 C s 165 -5.496787 7 C s 397 -5.030469 15 O s 484 -4.862111 18 O s Vector 260 Occ=0.000000D+00 E= 1.440258D+00 MO Center= -9.2D-01, -4.7D-01, -4.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -18.048154 16 N s 43 16.685029 2 N s 72 -14.585481 3 O s 459 10.671334 17 O s 223 9.170931 9 C s 44 -8.720882 2 N px 97 -8.353611 4 C s 126 7.756610 5 C s 102 7.202317 4 C px 103 7.027176 4 C py Vector 261 Occ=0.000000D+00 E= 1.451042D+00 MO Center= -5.7D-01, 1.2D-02, -6.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.864837 4 C s 126 -11.807362 5 C s 169 -11.553564 7 C s 165 -9.517368 7 C s 488 8.121662 18 O s 430 -7.054989 16 N s 281 -6.967539 11 C s 252 6.136029 10 C s 314 5.902906 12 N s 223 -5.412032 9 C s Vector 262 Occ=0.000000D+00 E= 1.458884D+00 MO Center= 7.5D-02, -3.6D-01, -4.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.319707 4 C s 252 -6.914303 10 C s 282 6.127945 11 C px 281 -5.050761 11 C s 343 -4.954500 13 O s 426 4.517884 16 N s 194 -4.422271 8 C s 368 -4.338323 14 O s 339 4.268732 13 O s 372 4.205628 14 O s Vector 263 Occ=0.000000D+00 E= 1.465750D+00 MO Center= -3.3D-01, -9.0D-03, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.278511 7 C s 97 13.693398 4 C s 126 -12.963378 5 C s 281 -12.695137 11 C s 252 11.811500 10 C s 165 10.959982 7 C s 459 -9.676586 17 O s 133 8.453987 5 C pz 372 -8.123653 14 O s 430 6.935152 16 N s Vector 264 Occ=0.000000D+00 E= 1.467692D+00 MO Center= -4.1D-01, 2.5D-02, -4.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 21.101540 8 C s 169 14.181508 7 C s 430 -10.130656 16 N s 97 9.347995 4 C s 126 -8.797538 5 C s 130 -6.620442 5 C s 224 6.621525 9 C px 200 6.345759 8 C py 397 -6.346404 15 O s 314 6.113518 12 N s Vector 265 Occ=0.000000D+00 E= 1.484933D+00 MO Center= -5.7D-01, -4.8D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.419033 5 C s 169 -13.628421 7 C s 281 -9.703299 11 C s 14 -8.536129 1 O s 72 8.418324 3 O s 44 8.278328 2 N px 130 7.741551 5 C s 97 -7.569194 4 C s 254 -7.442266 10 C py 165 -6.756364 7 C s Vector 266 Occ=0.000000D+00 E= 1.496411D+00 MO Center= -5.5D-01, -4.9D-01, -7.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 12.509052 3 O s 44 10.588307 2 N px 97 9.519638 4 C s 14 -8.955852 1 O s 254 8.399645 10 C py 126 -7.464061 5 C s 165 -6.634226 7 C s 224 -6.551080 9 C px 68 -6.149392 3 O s 196 -6.133849 8 C py Vector 267 Occ=0.000000D+00 E= 1.503132D+00 MO Center= -1.8D-02, -1.5D-01, -3.3D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.945557 4 C s 126 -13.162989 5 C s 459 5.634822 17 O s 488 -5.429664 18 O s 44 -5.062018 2 N px 14 4.688555 1 O s 72 -4.443978 3 O s 432 -4.250936 16 N py 368 4.070390 14 O s 257 3.644796 10 C px Vector 268 Occ=0.000000D+00 E= 1.507280D+00 MO Center= -3.2D-02, 2.2D-01, -2.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 17.394867 9 C s 252 -17.289741 10 C s 281 14.948868 11 C s 97 -12.230439 4 C s 282 -11.336034 11 C px 98 -11.093820 4 C px 254 -8.033985 10 C py 225 -6.271540 9 C py 253 5.904919 10 C px 100 -5.383448 4 C pz Vector 269 Occ=0.000000D+00 E= 1.514898D+00 MO Center= -1.7D-01, 1.2D-01, -5.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 14.648429 8 C s 169 -12.492151 7 C s 165 -12.001864 7 C s 97 8.999474 4 C s 223 -8.852845 9 C s 281 -8.335104 11 C s 224 7.804958 9 C px 252 7.050646 10 C s 195 6.781108 8 C px 430 -6.507883 16 N s Vector 270 Occ=0.000000D+00 E= 1.518367D+00 MO Center= -4.6D-01, 1.7D-01, -6.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.132230 7 C s 430 10.631816 16 N s 223 7.935937 9 C s 459 -7.172027 17 O s 130 -6.703274 5 C s 281 6.601310 11 C s 199 6.109060 8 C px 43 5.752464 2 N s 194 -5.090504 8 C s 102 4.894311 4 C px Vector 271 Occ=0.000000D+00 E= 1.533036D+00 MO Center= -4.9D-01, 5.2D-03, -6.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.763511 9 C s 252 -9.145033 10 C s 126 8.788334 5 C s 194 -7.705314 8 C s 98 6.630375 4 C px 488 -6.098083 18 O s 169 5.192858 7 C s 132 -5.160838 5 C py 430 4.943035 16 N s 165 4.497559 7 C s Vector 272 Occ=0.000000D+00 E= 1.535189D+00 MO Center= 5.2D-01, -3.5D-01, 1.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.778844 9 C s 252 -7.206491 10 C s 253 7.018890 10 C px 97 -6.429509 4 C s 43 -6.285726 2 N s 169 -6.128748 7 C s 314 -5.507492 12 N s 225 -5.446499 9 C py 133 -4.090151 5 C pz 282 -4.094119 11 C px Vector 273 Occ=0.000000D+00 E= 1.547145D+00 MO Center= -3.1D-01, 6.3D-01, -4.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.273801 5 C s 223 -13.239980 9 C s 195 10.718095 8 C px 97 -8.394226 4 C s 43 7.998045 2 N s 224 7.444308 9 C px 197 5.913413 8 C pz 488 5.885050 18 O s 455 5.836869 17 O s 196 5.568733 8 C py Vector 274 Occ=0.000000D+00 E= 1.559361D+00 MO Center= 4.3D-01, -2.4D-01, -2.2D-03, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 22.718360 10 C s 126 -17.488740 5 C s 223 -10.633993 9 C s 281 -10.242888 11 C s 194 9.850644 8 C s 97 8.103217 4 C s 169 6.903625 7 C s 426 6.559679 16 N s 283 -6.442140 11 C py 196 -5.478213 8 C py Vector 275 Occ=0.000000D+00 E= 1.578092D+00 MO Center= -1.3D-01, 2.7D-01, -1.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 13.952214 8 C s 126 -12.083782 5 C s 281 10.348906 11 C s 196 -7.387514 8 C py 254 5.794706 10 C py 430 -4.975514 16 N s 427 4.187172 16 N px 283 4.088924 11 C py 127 -3.771502 5 C px 128 -3.753014 5 C py Vector 276 Occ=0.000000D+00 E= 1.587544D+00 MO Center= -9.4D-01, 1.8D-01, -6.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 22.726301 5 C s 169 -13.284992 7 C s 97 -8.416638 4 C s 252 -8.171747 10 C s 130 7.852996 5 C s 43 -7.269319 2 N s 196 6.802010 8 C py 430 -6.110303 16 N s 99 -5.909481 4 C py 148 -4.909902 6 H s Vector 277 Occ=0.000000D+00 E= 1.594432D+00 MO Center= -2.8D-02, 3.5D-01, -1.9D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.938630 5 C s 281 13.986101 11 C s 194 -13.764927 8 C s 223 13.096463 9 C s 97 -12.928161 4 C s 252 -11.323391 10 C s 99 -8.219690 4 C py 165 6.684478 7 C s 283 5.969422 11 C py 224 -5.334369 9 C px Vector 278 Occ=0.000000D+00 E= 1.610795D+00 MO Center= -6.1D-01, -4.2D-01, -3.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 20.199759 10 C s 194 16.912324 8 C s 126 -15.921413 5 C s 281 -14.587464 11 C s 169 11.178109 7 C s 223 -9.814514 9 C s 43 7.553501 2 N s 130 -6.267118 5 C s 283 -5.735998 11 C py 99 5.579451 4 C py Vector 279 Occ=0.000000D+00 E= 1.612874D+00 MO Center= -1.8D-01, -1.2D-01, -1.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 15.080557 11 C s 194 13.007044 8 C s 126 -11.427293 5 C s 165 -9.705301 7 C s 97 -6.383843 4 C s 169 -6.126942 7 C s 129 -5.735743 5 C pz 223 -5.331622 9 C s 98 -5.035685 4 C px 99 4.113779 4 C py Vector 280 Occ=0.000000D+00 E= 1.616607D+00 MO Center= -1.9D-01, 1.5D-01, -3.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 17.798118 9 C s 97 12.788687 4 C s 281 -10.124828 11 C s 165 -9.667586 7 C s 169 -7.800380 7 C s 126 -7.076847 5 C s 195 -6.872070 8 C px 99 5.336990 4 C py 194 -5.336438 8 C s 254 -5.207519 10 C py Vector 281 Occ=0.000000D+00 E= 1.624680D+00 MO Center= -6.7D-01, 3.1D-01, -6.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.918599 5 C s 281 12.912681 11 C s 169 -10.167865 7 C s 97 -9.363963 4 C s 254 8.259571 10 C py 430 -8.268042 16 N s 223 -7.965708 9 C s 130 7.032726 5 C s 99 -6.868983 4 C py 252 -6.213648 10 C s Vector 282 Occ=0.000000D+00 E= 1.651461D+00 MO Center= -7.9D-02, 5.5D-01, -1.9D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.559206 11 C s 254 7.981634 10 C py 223 -7.368695 9 C s 126 -6.149458 5 C s 98 -5.487336 4 C px 128 5.376312 5 C py 252 -5.254401 10 C s 426 4.312591 16 N s 196 -3.902979 8 C py 283 3.898629 11 C py Vector 283 Occ=0.000000D+00 E= 1.656935D+00 MO Center= -9.7D-01, -1.1D+00, -3.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.514419 11 C s 126 8.058387 5 C s 252 -7.204472 10 C s 97 -5.450729 4 C s 98 -3.746586 4 C px 253 3.421923 10 C px 282 -3.318129 11 C px 195 3.161585 8 C px 225 -3.057472 9 C py 310 -2.858522 12 N s Vector 284 Occ=0.000000D+00 E= 1.665461D+00 MO Center= -1.4D-01, 2.5D-02, -3.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -11.089083 9 C s 194 10.963358 8 C s 169 -7.893533 7 C s 126 -7.561732 5 C s 97 7.346932 4 C s 165 -6.818312 7 C s 39 -5.213551 2 N s 254 5.201774 10 C py 130 4.873251 5 C s 225 4.662482 9 C py Vector 285 Occ=0.000000D+00 E= 1.670732D+00 MO Center= 2.2D-02, -2.1D-01, -4.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.095183 5 C s 97 11.149841 4 C s 169 8.307455 7 C s 196 6.925028 8 C py 43 -6.448078 2 N s 252 -5.852941 10 C s 426 -4.677861 16 N s 127 4.612745 5 C px 39 -4.552141 2 N s 430 -4.138066 16 N s Vector 286 Occ=0.000000D+00 E= 1.682010D+00 MO Center= -1.4D-02, -6.5D-01, -3.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.536620 5 C s 194 -5.611522 8 C s 430 5.282091 16 N s 122 -4.488636 5 C s 165 -4.375444 7 C s 282 3.901467 11 C px 43 3.762400 2 N s 98 3.500627 4 C px 196 3.375863 8 C py 145 -3.319969 5 C dzz Vector 287 Occ=0.000000D+00 E= 1.694290D+00 MO Center= -1.4D-01, 2.9D-01, -4.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.666248 11 C s 169 5.647564 7 C s 254 5.205128 10 C py 165 5.091611 7 C s 126 -4.729502 5 C s 252 -4.131134 10 C s 39 -3.677148 2 N s 283 3.462410 11 C py 310 -2.921664 12 N s 99 -2.666229 4 C py Vector 288 Occ=0.000000D+00 E= 1.706254D+00 MO Center= 2.4D-01, -5.9D-01, -6.8D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.294704 5 C s 252 -6.828231 10 C s 426 -5.935179 16 N s 223 5.513817 9 C s 254 -5.175871 10 C py 224 5.075723 9 C px 39 4.908073 2 N s 97 -4.867615 4 C s 196 4.880742 8 C py 225 -4.627995 9 C py Vector 289 Occ=0.000000D+00 E= 1.715481D+00 MO Center= -1.1D+00, -1.7D-01, -5.4D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -12.024366 11 C s 194 11.766152 8 C s 126 8.019292 5 C s 223 -6.883488 9 C s 97 6.595305 4 C s 252 6.130076 10 C s 98 5.433512 4 C px 165 -4.148350 7 C s 129 -3.737500 5 C pz 314 -3.712717 12 N s Vector 290 Occ=0.000000D+00 E= 1.719443D+00 MO Center= 6.5D-01, -6.8D-01, 2.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.559786 5 C s 223 9.600251 9 C s 194 -8.501265 8 C s 252 -8.053065 10 C s 310 -6.616754 12 N s 253 4.567327 10 C px 283 4.370005 11 C py 98 4.289190 4 C px 287 4.222995 11 C py 97 -3.208580 4 C s Vector 291 Occ=0.000000D+00 E= 1.735121D+00 MO Center= -5.3D-01, -9.7D-02, -5.9D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.482253 9 C s 126 -9.837848 5 C s 225 -9.277271 9 C py 426 -8.910708 16 N s 97 6.362390 4 C s 195 -5.716838 8 C px 43 -5.620806 2 N s 397 5.416952 15 O s 253 5.184949 10 C px 252 -5.059724 10 C s Vector 292 Occ=0.000000D+00 E= 1.757622D+00 MO Center= -8.6D-02, -9.3D-02, -2.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 13.324526 10 C s 97 7.695049 4 C s 223 -7.467753 9 C s 283 -6.879717 11 C py 281 -5.942238 11 C s 225 5.813910 9 C py 98 -5.254449 4 C px 194 5.178367 8 C s 99 5.047883 4 C py 129 -4.877345 5 C pz Vector 293 Occ=0.000000D+00 E= 1.769464D+00 MO Center= 3.1D-01, 5.4D-01, 3.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.699676 9 C s 194 -10.521108 8 C s 126 9.948152 5 C s 253 7.996492 10 C px 224 -7.161313 9 C px 310 -6.956150 12 N s 225 -6.824270 9 C py 252 -6.695638 10 C s 195 -6.112504 8 C px 397 5.583892 15 O s Vector 294 Occ=0.000000D+00 E= 1.777386D+00 MO Center= -1.8D-01, -4.8D-01, -3.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.085987 5 C s 196 10.025014 8 C py 252 -9.651690 10 C s 225 -9.548392 9 C py 223 6.726243 9 C s 169 -5.921618 7 C s 254 -4.924009 10 C py 194 -4.710546 8 C s 426 -4.699152 16 N s 253 4.535263 10 C px Vector 295 Occ=0.000000D+00 E= 1.789166D+00 MO Center= 3.8D-01, -4.0D-01, -1.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -10.771700 9 C s 194 10.356054 8 C s 253 -8.311860 10 C px 126 -7.950448 5 C s 310 7.471842 12 N s 281 -7.315560 11 C s 225 7.198243 9 C py 282 5.248458 11 C px 196 -4.873387 8 C py 397 -4.850110 15 O s Vector 296 Occ=0.000000D+00 E= 1.809037D+00 MO Center= -9.2D-01, 1.8D-02, -6.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.385878 5 C s 97 -8.766490 4 C s 127 6.199107 5 C px 122 -6.048523 5 C s 169 4.980921 7 C s 140 -4.495655 5 C dxx 131 4.355091 5 C px 310 -3.918034 12 N s 147 3.775361 6 H s 145 -3.716567 5 C dzz Vector 297 Occ=0.000000D+00 E= 1.814229D+00 MO Center= -2.2D-01, 1.8D-01, -3.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.324214 9 C s 195 -9.192547 8 C px 281 9.201463 11 C s 224 -8.459495 9 C px 97 -7.394499 4 C s 310 -7.422909 12 N s 253 5.996568 10 C px 252 -5.876541 10 C s 197 -4.329372 8 C pz 484 3.995465 18 O s Vector 298 Occ=0.000000D+00 E= 1.822908D+00 MO Center= 5.4D-01, -8.4D-02, 2.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.106331 5 C s 97 -6.495080 4 C s 224 6.280416 9 C px 196 5.785541 8 C py 194 5.537090 8 C s 165 -4.930502 7 C s 254 -4.829580 10 C py 430 -4.778471 16 N s 282 -4.145382 11 C px 98 -4.082738 4 C px Vector 299 Occ=0.000000D+00 E= 1.829876D+00 MO Center= 7.1D-02, 3.6D-01, -9.1D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -5.569647 10 C s 39 5.258062 2 N s 196 4.475020 8 C py 430 -4.450397 16 N s 126 -4.223121 5 C s 281 -4.091272 11 C s 99 4.063241 4 C py 311 -3.956461 12 N px 253 -3.722375 10 C px 310 3.655307 12 N s Vector 300 Occ=0.000000D+00 E= 1.852187D+00 MO Center= -7.2D-01, -2.3D-01, -8.7D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 14.646989 7 C s 126 -10.772815 5 C s 161 -6.801627 7 C s 223 5.508305 9 C s 182 -4.904405 7 C dyy 122 4.604393 5 C s 179 -4.542234 7 C dxx 43 4.401850 2 N s 102 3.955673 4 C px 282 -3.951990 11 C px Vector 301 Occ=0.000000D+00 E= 1.863199D+00 MO Center= -1.8D-01, -1.9D-01, -5.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.545219 5 C s 252 6.299060 10 C s 165 -5.109094 7 C s 223 -4.590473 9 C s 122 -4.419728 5 C s 194 4.307368 8 C s 426 -3.946591 16 N s 281 -3.165760 11 C s 140 -3.083515 5 C dxx 145 -2.797163 5 C dzz Vector 302 Occ=0.000000D+00 E= 1.899333D+00 MO Center= 8.5D-02, 2.0D-01, -5.5D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.206044 5 C s 223 9.074989 9 C s 195 -6.004074 8 C px 194 -5.114152 8 C s 39 -4.119246 2 N s 224 -4.134099 9 C px 426 -4.131133 16 N s 253 4.078801 10 C px 225 -3.863756 9 C py 99 -3.816435 4 C py Vector 303 Occ=0.000000D+00 E= 1.915370D+00 MO Center= 3.7D-01, -8.2D-02, 2.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.247384 8 C s 253 -5.408529 10 C px 314 5.265995 12 N s 426 -4.928352 16 N s 165 4.875596 7 C s 428 4.218315 16 N py 126 -3.513480 5 C s 281 -3.412252 11 C s 252 3.313130 10 C s 161 -3.199286 7 C s Vector 304 Occ=0.000000D+00 E= 1.941179D+00 MO Center= 1.7D+00, 1.7D-01, 4.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.557540 5 C s 281 -5.906280 11 C s 310 -5.036079 12 N s 314 4.002985 12 N s 165 -3.933839 7 C s 122 -3.848461 5 C s 253 -3.760312 10 C px 254 -3.700625 10 C py 195 3.617272 8 C px 283 -3.400560 11 C py Vector 305 Occ=0.000000D+00 E= 1.946950D+00 MO Center= 6.2D-01, -6.4D-01, 8.6D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.020006 11 C s 99 -5.988735 4 C py 252 -4.893559 10 C s 39 -4.250900 2 N s 311 -3.683459 12 N px 98 -2.925225 4 C px 283 2.868160 11 C py 41 -2.786558 2 N py 314 -2.769540 12 N s 426 2.727026 16 N s Vector 306 Occ=0.000000D+00 E= 1.955856D+00 MO Center= 9.7D-02, -6.4D-01, -4.2D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.498784 8 C s 223 -10.861110 9 C s 253 -10.128617 10 C px 310 10.138802 12 N s 252 9.625481 10 C s 97 9.089441 4 C s 281 -7.679932 11 C s 126 -7.382783 5 C s 225 6.919577 9 C py 39 -5.560115 2 N s Vector 307 Occ=0.000000D+00 E= 1.990552D+00 MO Center= -7.5D-01, 5.1D-01, -1.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.483987 9 C s 196 8.223153 8 C py 426 -8.030037 16 N s 195 -7.870144 8 C px 252 -5.709348 10 C s 428 5.490373 16 N py 225 -5.026813 9 C py 39 4.640514 2 N s 99 3.991614 4 C py 224 -3.549149 9 C px Vector 308 Occ=0.000000D+00 E= 2.012724D+00 MO Center= -3.6D-01, -7.3D-01, -1.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.335489 5 C s 310 7.587859 12 N s 314 -6.770213 12 N s 426 -6.050620 16 N s 223 5.312902 9 C s 196 5.168577 8 C py 165 -4.586668 7 C s 195 -3.914687 8 C px 225 -3.771376 9 C py 428 3.665941 16 N py Vector 309 Occ=0.000000D+00 E= 2.032918D+00 MO Center= -7.6D-01, 2.0D-01, -2.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 17.921051 16 N s 39 -11.469190 2 N s 196 -8.854772 8 C py 223 -6.902191 9 C s 99 -6.071279 4 C py 430 -5.920508 16 N s 225 5.861431 9 C py 43 5.397838 2 N s 252 4.887368 10 C s 128 -4.321466 5 C py Vector 310 Occ=0.000000D+00 E= 2.046995D+00 MO Center= -4.1D-01, -8.0D-01, -1.1D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 10.674496 16 N s 310 -8.770065 12 N s 281 -8.411925 11 C s 98 7.864620 4 C px 39 5.324481 2 N s 41 5.237931 2 N py 314 4.376994 12 N s 196 -4.078921 8 C py 40 -3.793750 2 N px 126 -3.652503 5 C s Vector 311 Occ=0.000000D+00 E= 2.050425D+00 MO Center= -7.8D-01, -1.4D+00, -2.6D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.953857 2 N s 43 -9.187789 2 N s 426 7.643676 16 N s 99 6.706550 4 C py 169 -6.317949 7 C s 130 5.057597 5 C s 310 -4.116803 12 N s 35 -4.016579 2 N s 41 3.673726 2 N py 58 -3.441407 2 N dzz Vector 312 Occ=0.000000D+00 E= 2.074760D+00 MO Center= -1.3D+00, 2.7D-01, -4.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 9.853889 5 C py 426 8.422752 16 N s 194 -6.841545 8 C s 98 -4.878797 4 C px 39 -4.677999 2 N s 195 4.031057 8 C px 97 3.918682 4 C s 43 3.354509 2 N s 99 3.282897 4 C py 254 -3.203243 10 C py Vector 313 Occ=0.000000D+00 E= 2.089031D+00 MO Center= -3.9D-01, 7.4D-01, 8.4D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.610701 9 C s 195 -10.000096 8 C px 281 6.815648 11 C s 224 -5.990202 9 C px 126 -5.398337 5 C s 98 -5.192324 4 C px 197 -4.849440 8 C pz 97 -4.498303 4 C s 196 -4.396018 8 C py 194 -4.337276 8 C s Vector 314 Occ=0.000000D+00 E= 2.107137D+00 MO Center= -1.1D-01, 1.5D+00, 2.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.083239 2 N s 128 -4.648774 5 C py 426 -4.039947 16 N s 195 -3.427018 8 C px 223 3.297268 9 C s 197 -2.816722 8 C pz 196 -2.599918 8 C py 546 2.510218 23 H s 401 -2.375858 15 O s 129 -2.248938 5 C pz Vector 315 Occ=0.000000D+00 E= 2.110077D+00 MO Center= 1.0D-02, -3.5D-01, 3.5D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.256437 11 C s 98 -8.696667 4 C px 194 -6.449089 8 C s 169 -5.980610 7 C s 252 -6.005166 10 C s 253 4.878155 10 C px 430 -4.678198 16 N s 224 -4.073655 9 C px 401 4.062090 15 O s 130 3.993722 5 C s Vector 316 Occ=0.000000D+00 E= 2.124902D+00 MO Center= -2.5D-01, -4.3D-01, -1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.449263 5 C s 195 5.118108 8 C px 39 4.799957 2 N s 97 -4.758918 4 C s 196 4.583951 8 C py 99 -4.294683 4 C py 129 4.242220 5 C pz 112 3.811388 4 C dxy 98 3.686575 4 C px 223 -3.335690 9 C s Vector 317 Occ=0.000000D+00 E= 2.143527D+00 MO Center= 4.9D-01, 9.7D-01, 4.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.359423 5 C s 223 -4.343747 9 C s 169 3.956706 7 C s 430 3.750881 16 N s 122 -3.628006 5 C s 546 3.463829 23 H s 252 3.283255 10 C s 130 -3.173451 5 C s 281 -3.145120 11 C s 401 -3.144138 15 O s Vector 318 Occ=0.000000D+00 E= 2.152557D+00 MO Center= -1.7D-01, 3.4D-01, -1.5D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.308006 5 C s 196 8.007136 8 C py 310 7.350614 12 N s 169 7.073038 7 C s 281 -5.078105 11 C s 426 -4.961109 16 N s 99 -4.288073 4 C py 127 4.122983 5 C px 253 -3.960106 10 C px 129 3.849464 5 C pz Vector 319 Occ=0.000000D+00 E= 2.185216D+00 MO Center= 7.0D-01, 5.0D-02, 3.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 5.795673 10 C py 281 5.178390 11 C s 310 4.090336 12 N s 223 -3.631477 9 C s 295 3.427604 11 C dxx 97 -2.950837 4 C s 128 -2.873124 5 C py 283 2.657024 11 C py 313 -2.597910 12 N pz 297 2.482509 11 C dxz Vector 320 Occ=0.000000D+00 E= 2.220119D+00 MO Center= 1.1D-01, -1.1D+00, 7.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.579450 9 C s 126 4.161679 5 C s 194 -2.857671 8 C s 195 -2.745769 8 C px 112 -2.556583 4 C dxy 281 -2.516900 11 C s 430 2.479869 16 N s 169 2.397434 7 C s 426 -2.350367 16 N s 296 -2.245993 11 C dxy Vector 321 Occ=0.000000D+00 E= 2.238073D+00 MO Center= 3.6D-01, 8.5D-02, 3.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.873636 11 C s 97 -5.533096 4 C s 254 4.784042 10 C py 252 -4.728838 10 C s 223 -4.088942 9 C s 283 4.051032 11 C py 98 -3.909367 4 C px 99 -3.333997 4 C py 195 2.424789 8 C px 39 -2.146579 2 N s Vector 322 Occ=0.000000D+00 E= 2.261499D+00 MO Center= 2.0D-01, -4.2D-01, 1.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.249758 11 C s 97 -5.567804 4 C s 252 -4.463976 10 C s 426 -4.276973 16 N s 253 3.818244 10 C px 310 -3.417133 12 N s 296 3.213118 11 C dxy 98 -3.186022 4 C px 126 3.140660 5 C s 39 -2.996878 2 N s Vector 323 Occ=0.000000D+00 E= 2.302405D+00 MO Center= 1.5D-01, 7.3D-01, 2.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 14.791916 16 N s 196 -6.221740 8 C py 126 -5.932030 5 C s 223 -5.726039 9 C s 535 4.654719 22 H s 296 4.473450 11 C dxy 225 4.416806 9 C py 401 -4.239422 15 O s 546 3.343726 23 H s 422 -3.277607 16 N s Vector 324 Occ=0.000000D+00 E= 2.331550D+00 MO Center= 6.1D-02, 2.2D-01, 1.9D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.964693 2 N s 238 -3.607333 9 C dxy 314 2.799706 12 N s 281 -2.679889 11 C s 126 -2.417236 5 C s 99 2.383625 4 C py 209 -2.351709 8 C dxy 252 2.320468 10 C s 266 2.276566 10 C dxx 53 -1.936938 2 N dxx Vector 325 Occ=0.000000D+00 E= 2.357029D+00 MO Center= 6.6D-01, 2.7D-01, 4.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.757039 12 N s 426 6.751437 16 N s 225 4.106969 9 C py 196 -3.736959 8 C py 401 -3.595276 15 O s 43 -3.253061 2 N s 169 -2.795302 7 C s 546 2.780984 23 H s 39 -2.763111 2 N s 535 -2.653551 22 H s Vector 326 Occ=0.000000D+00 E= 2.366137D+00 MO Center= -4.1D-01, 3.6D-01, 8.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 -2.556935 12 N s 252 2.484563 10 C s 281 -2.460782 11 C s 97 2.388579 4 C s 324 1.728427 12 N dxx 535 -1.736171 22 H s 430 1.668370 16 N s 169 1.617932 7 C s 277 1.552801 11 C s 298 1.554598 11 C dyy Vector 327 Occ=0.000000D+00 E= 2.387464D+00 MO Center= 5.3D-01, -1.1D+00, 2.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.027226 12 N s 314 3.857105 12 N s 535 3.737498 22 H s 281 3.439996 11 C s 426 3.237495 16 N s 372 -3.046915 14 O s 169 2.946502 7 C s 298 -2.954146 11 C dyy 324 -2.950579 12 N dxx 266 2.929669 10 C dxx Vector 328 Occ=0.000000D+00 E= 2.413118D+00 MO Center= -2.3D-01, 4.3D-02, 4.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.929562 2 N s 223 4.853001 9 C s 99 3.029284 4 C py 535 2.728424 22 H s 298 -2.638277 11 C dyy 266 2.548843 10 C dxx 126 -2.501060 5 C s 254 -2.479353 10 C py 53 -2.370633 2 N dxx 253 2.322991 10 C px Vector 329 Occ=0.000000D+00 E= 2.431442D+00 MO Center= 1.0D+00, 8.0D-02, 5.8D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.275714 16 N s 281 4.556881 11 C s 314 -3.966188 12 N s 252 -3.888015 10 C s 39 3.740056 2 N s 223 2.702080 9 C s 257 2.653621 10 C px 254 2.182456 10 C py 196 -2.144843 8 C py 253 2.100860 10 C px Vector 330 Occ=0.000000D+00 E= 2.446421D+00 MO Center= 8.0D-01, 4.1D-01, 4.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 2.838092 12 N s 225 2.749033 9 C py 267 -2.647708 10 C dxy 43 -2.520319 2 N s 257 -2.468808 10 C px 397 -2.409401 15 O s 426 2.126684 16 N s 325 -2.081742 12 N dxy 298 1.997336 11 C dyy 535 -1.836386 22 H s Vector 331 Occ=0.000000D+00 E= 2.485773D+00 MO Center= 1.0D-01, 7.1D-01, 3.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.831735 12 N s 225 4.413005 9 C py 397 -4.378626 15 O s 126 -3.974157 5 C s 238 3.879523 9 C dxy 455 -3.895391 17 O s 252 3.340789 10 C s 209 3.055933 8 C dxy 223 -3.057789 9 C s 399 3.063320 15 O py Vector 332 Occ=0.000000D+00 E= 2.531320D+00 MO Center= 9.2D-01, 1.6D+00, 6.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 14.970820 15 O s 426 -6.272716 16 N s 225 -5.792132 9 C py 252 -5.511071 10 C s 398 -5.514376 15 O px 545 -4.847311 23 H s 196 4.512640 8 C py 240 -4.207373 9 C dyy 430 3.950287 16 N s 126 3.727063 5 C s Vector 333 Occ=0.000000D+00 E= 2.576442D+00 MO Center= -5.5D-01, 9.3D-01, 3.9D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.219059 5 C s 296 5.033515 11 C dxy 455 -4.805685 17 O s 430 -4.645522 16 N s 39 -4.458424 2 N s 99 -4.235746 4 C py 112 3.821443 4 C dxy 194 -3.772943 8 C s 281 3.767795 11 C s 283 3.398672 11 C py Vector 334 Occ=0.000000D+00 E= 2.606688D+00 MO Center= 1.3D+00, 9.2D-01, 8.4D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.154607 10 C s 455 5.840759 17 O s 314 -5.717592 12 N s 223 -5.131644 9 C s 194 4.875250 8 C s 368 -4.495454 14 O s 397 -4.450677 15 O s 225 3.997070 9 C py 310 3.893604 12 N s 195 3.813424 8 C px Vector 335 Occ=0.000000D+00 E= 2.629060D+00 MO Center= 1.1D+00, 5.6D-01, 6.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 -5.766090 15 O s 225 5.278809 9 C py 401 -4.328726 15 O s 224 3.835234 9 C px 368 3.779983 14 O s 194 3.586701 8 C s 39 -3.529126 2 N s 253 -3.416069 10 C px 399 3.138835 15 O py 226 2.792956 9 C pz Vector 336 Occ=0.000000D+00 E= 2.636484D+00 MO Center= -2.8D-01, 1.1D+00, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 5.659961 17 O s 430 5.482198 16 N s 169 5.241789 7 C s 428 -4.702185 16 N py 39 -4.567647 2 N s 339 3.913927 13 O s 68 3.842455 3 O s 223 -3.694585 9 C s 195 3.529666 8 C px 126 -3.495238 5 C s Vector 337 Occ=0.000000D+00 E= 2.647683D+00 MO Center= -8.6D-01, -1.6D+00, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.434426 2 N s 43 -6.037167 2 N s 68 -5.808992 3 O s 10 -5.776351 1 O s 126 4.455902 5 C s 455 4.187297 17 O s 195 3.438294 8 C px 314 3.015026 12 N s 169 -2.993478 7 C s 428 -2.946928 16 N py Vector 338 Occ=0.000000D+00 E= 2.667182D+00 MO Center= 1.7D+00, -3.2D-01, 6.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -6.528294 13 O s 126 5.997399 5 C s 368 5.048985 14 O s 10 4.852555 1 O s 312 3.884468 12 N py 313 -3.569639 12 N pz 40 -3.273235 2 N px 372 3.034879 14 O s 68 -2.802287 3 O s 41 2.501164 2 N py Vector 339 Occ=0.000000D+00 E= 2.679781D+00 MO Center= -2.0D+00, 1.1D+00, -3.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 8.886628 18 O s 426 -6.340879 16 N s 427 5.756399 16 N px 195 -5.107588 8 C px 223 5.130759 9 C s 485 4.705118 18 O px 128 -4.071923 5 C py 169 3.803195 7 C s 68 -3.682425 3 O s 430 3.651635 16 N s Vector 340 Occ=0.000000D+00 E= 2.695644D+00 MO Center= -5.1D-01, -1.9D+00, -2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.423254 1 O s 68 -7.018375 3 O s 40 -6.752281 2 N px 281 -6.575465 11 C s 98 5.937074 4 C px 41 4.091604 2 N py 339 4.046557 13 O s 12 3.435693 1 O py 69 -3.401571 3 O px 14 3.065309 1 O s Vector 341 Occ=0.000000D+00 E= 2.730350D+00 MO Center= -2.1D-01, 6.3D-01, 1.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.041316 8 C s 430 -7.191177 16 N s 314 4.645877 12 N s 296 4.274585 11 C dxy 223 -3.867429 9 C s 126 -3.801478 5 C s 253 -3.656392 10 C px 535 3.386408 22 H s 459 3.363165 17 O s 484 -3.313503 18 O s Vector 342 Occ=0.000000D+00 E= 2.737991D+00 MO Center= 3.3D-01, 5.9D-01, 3.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.461671 4 C dxy 43 3.149436 2 N s 545 -3.017524 23 H s 267 2.975646 10 C dxy 399 2.792175 15 O py 229 2.765070 9 C py 296 2.698809 11 C dxy 240 2.659666 9 C dyy 484 -2.412718 18 O s 238 2.347263 9 C dxy Vector 343 Occ=0.000000D+00 E= 2.754919D+00 MO Center= 2.1D+00, 3.3D-01, 8.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.831875 12 N s 223 -5.824511 9 C s 252 4.035872 10 C s 257 -3.957171 10 C px 368 3.763953 14 O s 343 -3.329688 13 O s 397 -3.188570 15 O s 195 3.068037 8 C px 224 3.031101 9 C px 281 -3.034618 11 C s Vector 344 Occ=0.000000D+00 E= 2.799526D+00 MO Center= 2.5D-01, 3.8D-01, 1.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 3.982333 16 N s 426 3.770663 16 N s 252 3.499228 10 C s 238 -3.332068 9 C dxy 281 -3.230592 11 C s 459 -3.100694 17 O s 126 -2.976767 5 C s 196 -2.846459 8 C py 209 -2.704430 8 C dxy 314 -2.685352 12 N s Vector 345 Occ=0.000000D+00 E= 2.819171D+00 MO Center= -9.7D-01, -2.1D+00, -4.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.929716 2 N s 39 5.353164 2 N s 430 -4.464599 16 N s 72 -3.723240 3 O s 223 3.710282 9 C s 97 -3.485656 4 C s 281 -3.368139 11 C s 14 -3.021426 1 O s 103 2.992916 4 C py 41 2.813570 2 N py Vector 346 Occ=0.000000D+00 E= 2.889590D+00 MO Center= -5.2D-01, -4.3D-01, -5.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.304238 7 C s 43 5.580693 2 N s 130 -5.443286 5 C s 133 4.786028 5 C pz 102 3.623495 4 C px 281 -3.408684 11 C s 72 -3.264086 3 O s 397 3.266771 15 O s 39 2.703518 2 N s 126 2.678454 5 C s Vector 347 Occ=0.000000D+00 E= 2.917279D+00 MO Center= -9.5D-01, 1.7D+00, -2.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 -6.261625 15 O s 169 5.942852 7 C s 426 5.888688 16 N s 430 4.836883 16 N s 133 3.820376 5 C pz 130 -3.637754 5 C s 126 3.376866 5 C s 225 3.299759 9 C py 545 3.073408 23 H s 43 2.892864 2 N s Vector 348 Occ=0.000000D+00 E= 2.968869D+00 MO Center= -1.5D-01, 1.4D-01, -3.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.629008 5 C s 281 -3.933639 11 C s 224 3.787457 9 C px 257 -3.324726 10 C px 194 3.065567 8 C s 397 2.771508 15 O s 195 2.597409 8 C px 98 2.305760 4 C px 199 -2.253071 8 C px 97 -2.181624 4 C s Vector 349 Occ=0.000000D+00 E= 2.997991D+00 MO Center= -7.2D-01, -2.8D-01, -1.2D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.413251 5 C s 281 -8.610315 11 C s 98 6.158516 4 C px 195 5.441895 8 C px 196 4.569803 8 C py 194 -4.316495 8 C s 223 -4.181630 9 C s 43 -4.127308 2 N s 282 3.966278 11 C px 197 3.797512 8 C pz Vector 350 Occ=0.000000D+00 E= 3.028714D+00 MO Center= -5.8D-01, 4.3D-01, -8.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.673806 5 C s 430 -5.192431 16 N s 97 -5.149416 4 C s 99 -3.843746 4 C py 132 3.642562 5 C py 223 -3.588945 9 C s 98 3.264798 4 C px 525 3.122784 21 H s 128 -2.971542 5 C py 169 -2.786456 7 C s Vector 351 Occ=0.000000D+00 E= 3.041554D+00 MO Center= 2.5D-01, 1.0D+00, 9.9D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 4.752026 23 H s 223 -3.113622 9 C s 169 2.946301 7 C s 200 2.912823 8 C py 39 -2.452285 2 N s 132 -2.337658 5 C py 432 -2.222575 16 N py 397 -2.177133 15 O s 455 2.151454 17 O s 545 -2.142540 23 H s Vector 352 Occ=0.000000D+00 E= 3.063398D+00 MO Center= 3.0D-02, 3.6D-01, 5.6D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.180829 5 C s 281 3.483589 11 C s 97 -2.832266 4 C s 252 -2.730238 10 C s 314 -2.711093 12 N s 372 2.143375 14 O s 99 -2.047458 4 C py 194 -1.965094 8 C s 283 1.915661 11 C py 132 -1.772472 5 C py Vector 353 Occ=0.000000D+00 E= 3.069187D+00 MO Center= -5.0D-01, 2.7D-01, -1.0D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.220406 7 C s 126 -5.945139 5 C s 194 5.217212 8 C s 281 4.538420 11 C s 130 -4.405500 5 C s 43 3.858344 2 N s 102 3.532461 4 C px 133 3.530696 5 C pz 430 3.427903 16 N s 98 -3.152420 4 C px Vector 354 Occ=0.000000D+00 E= 3.094020D+00 MO Center= 3.2D-01, -2.2D-01, 3.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.526909 5 C s 223 3.931739 9 C s 194 -3.112802 8 C s 252 -2.939495 10 C s 426 -2.821700 16 N s 225 -2.648997 9 C py 314 2.464380 12 N s 401 2.320376 15 O s 165 -2.286944 7 C s 195 -2.213810 8 C px Vector 355 Occ=0.000000D+00 E= 3.156283D+00 MO Center= 8.4D-02, -4.7D-01, -3.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.772472 4 C s 281 -5.581622 11 C s 223 -5.393784 9 C s 252 4.524429 10 C s 253 -3.704146 10 C px 282 3.266234 11 C px 14 3.247393 1 O s 277 3.254037 11 C s 535 -3.166213 22 H s 126 -3.102251 5 C s Vector 356 Occ=0.000000D+00 E= 3.170492D+00 MO Center= -2.1D-01, -9.2D-02, -2.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.682833 9 C s 252 -2.050555 10 C s 147 -1.765472 6 H s 14 -1.601939 1 O s 43 1.434296 2 N s 128 -1.305394 5 C py 100 -1.268228 4 C pz 39 -1.224517 2 N s 254 -1.230123 10 C py 197 -1.180470 8 C pz Vector 357 Occ=0.000000D+00 E= 3.198526D+00 MO Center= 1.2D-01, 2.0D-02, -2.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.134937 11 C s 254 3.116673 10 C py 223 -2.564041 9 C s 43 -2.151447 2 N s 283 2.161542 11 C py 515 -2.061166 20 H s 165 1.922547 7 C s 252 -1.704201 10 C s 368 1.562688 14 O s 535 1.363713 22 H s Vector 358 Occ=0.000000D+00 E= 3.219985D+00 MO Center= -6.0D-01, -1.9D-01, -5.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.167523 4 C s 126 -8.578919 5 C s 281 -8.362741 11 C s 194 7.896355 8 C s 252 5.496796 10 C s 165 -4.806844 7 C s 223 -4.027377 9 C s 253 -3.850066 10 C px 283 -3.810066 11 C py 14 3.329676 1 O s Vector 359 Occ=0.000000D+00 E= 3.294517D+00 MO Center= 1.1D+00, -6.3D-02, 1.0D-03, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.362177 12 N s 372 -5.106115 14 O s 339 4.754578 13 O s 368 4.569132 14 O s 343 -4.029698 13 O s 43 -3.587765 2 N s 430 3.007750 16 N s 194 2.642604 8 C s 126 2.378634 5 C s 426 -2.284400 16 N s Vector 360 Occ=0.000000D+00 E= 3.297727D+00 MO Center= -5.3D-01, -2.9D-01, -5.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.201656 11 C s 147 -3.687778 6 H s 165 -3.574136 7 C s 252 -3.240513 10 C s 430 -2.936447 16 N s 314 2.867663 12 N s 127 -2.625416 5 C px 372 -2.603641 14 O s 126 2.577754 5 C s 223 2.486767 9 C s Vector 361 Occ=0.000000D+00 E= 3.303871D+00 MO Center= -5.5D-01, 2.6D-01, -5.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.306640 16 N s 459 -4.418140 17 O s 43 -4.041042 2 N s 97 -4.038577 4 C s 72 3.678898 3 O s 223 3.274931 9 C s 455 3.051507 17 O s 343 2.670532 13 O s 200 -2.580803 8 C py 254 -2.396240 10 C py Vector 362 Occ=0.000000D+00 E= 3.316179D+00 MO Center= 9.6D-02, -2.8D-01, -4.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.531343 12 N s 430 -6.805633 16 N s 43 -6.689353 2 N s 126 -6.435419 5 C s 257 -4.541563 10 C px 343 -4.210179 13 O s 488 3.919161 18 O s 199 -3.747521 8 C px 372 -3.741943 14 O s 10 -3.606065 1 O s Vector 363 Occ=0.000000D+00 E= 3.346406D+00 MO Center= -7.3D-01, 6.8D-01, -8.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.643527 16 N s 459 -5.744920 17 O s 455 5.699318 17 O s 126 3.303925 5 C s 339 2.423546 13 O s 43 -2.388782 2 N s 488 -2.322334 18 O s 343 -2.100459 13 O s 432 1.752015 16 N py 68 -1.623028 3 O s Vector 364 Occ=0.000000D+00 E= 3.354296D+00 MO Center= 2.9D+00, -1.6D-01, 1.1D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 12.389542 13 O s 372 -12.353128 14 O s 368 10.168437 14 O s 339 -9.597521 13 O s 316 -6.671567 12 N py 317 6.097893 12 N pz 223 -4.222879 9 C s 397 -3.476367 15 O s 252 3.059669 10 C s 225 2.779708 9 C py Vector 365 Occ=0.000000D+00 E= 3.369220D+00 MO Center= -8.1D-01, -6.1D-03, -4.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.059642 2 N s 459 -9.227092 17 O s 455 7.775616 17 O s 430 6.301322 16 N s 72 -5.320611 3 O s 223 -5.019270 9 C s 68 4.777699 3 O s 14 -4.739335 1 O s 10 4.446097 1 O s 281 -3.976913 11 C s Vector 366 Occ=0.000000D+00 E= 3.389610D+00 MO Center= -1.3D+00, -1.9D+00, -5.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 13.187023 3 O s 14 -11.590593 1 O s 68 -9.621523 3 O s 44 8.532790 2 N px 10 8.140140 1 O s 488 -5.450913 18 O s 484 5.283284 18 O s 45 -4.250979 2 N py 46 3.798641 2 N pz 430 3.360927 16 N s Vector 367 Occ=0.000000D+00 E= 3.396342D+00 MO Center= -1.1D+00, 9.9D-01, -1.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 13.104879 18 O s 484 -9.702452 18 O s 430 -6.629221 16 N s 431 6.448836 16 N px 459 -5.927622 17 O s 14 -4.310443 1 O s 72 3.977265 3 O s 397 -3.821538 15 O s 455 3.295116 17 O s 432 3.251364 16 N py Vector 368 Occ=0.000000D+00 E= 3.408435D+00 MO Center= 5.7D-01, -3.8D-01, 7.3D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.393194 11 C s 223 4.351035 9 C s 126 3.677938 5 C s 314 -3.422419 12 N s 43 -3.404258 2 N s 72 3.105526 3 O s 253 2.958977 10 C px 339 -2.960606 13 O s 430 -2.737602 16 N s 310 -2.674240 12 N s Vector 369 Occ=0.000000D+00 E= 3.417373D+00 MO Center= -3.3D-01, 1.2D-01, -9.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.490518 17 O s 72 -6.816743 3 O s 455 -6.422887 17 O s 488 -6.191644 18 O s 68 5.501169 3 O s 43 5.386292 2 N s 431 -4.407737 16 N px 432 -4.405517 16 N py 397 -4.205585 15 O s 430 -4.072530 16 N s Vector 370 Occ=0.000000D+00 E= 3.433947D+00 MO Center= 2.4D-01, -3.7D-01, 1.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.393091 1 O s 10 -5.224788 1 O s 194 4.047215 8 C s 126 -3.444380 5 C s 314 -3.364842 12 N s 397 -3.145260 15 O s 72 -3.038928 3 O s 44 -2.975826 2 N px 43 -2.936177 2 N s 45 2.759672 2 N py Vector 371 Occ=0.000000D+00 E= 3.440618D+00 MO Center= 6.2D-03, -4.0D-01, -1.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.857931 2 N s 126 -7.772855 5 C s 14 -6.384880 1 O s 281 -5.598592 11 C s 10 4.910766 1 O s 194 4.465658 8 C s 103 4.352235 4 C py 132 -4.197697 5 C py 459 3.549851 17 O s 99 3.263072 4 C py Vector 372 Occ=0.000000D+00 E= 3.463233D+00 MO Center= 1.2D-01, -1.3D-01, 3.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.862831 5 C s 252 -8.430293 10 C s 196 6.659805 8 C py 97 -6.014975 4 C s 484 -5.471416 18 O s 397 5.334349 15 O s 225 -5.001316 9 C py 194 -4.896464 8 C s 488 4.453852 18 O s 253 3.469250 10 C px Vector 373 Occ=0.000000D+00 E= 3.476562D+00 MO Center= 4.0D-01, 3.7D-01, 1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 10.741334 15 O s 194 -7.792979 8 C s 281 7.279141 11 C s 223 6.685881 9 C s 252 -6.306315 10 C s 225 -6.048350 9 C py 224 -4.953265 9 C px 165 4.556766 7 C s 195 -4.116240 8 C px 253 4.065191 10 C px Vector 374 Occ=0.000000D+00 E= 3.494052D+00 MO Center= -1.3D-01, 1.3D-01, -2.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.161150 5 C s 97 -4.374080 4 C s 430 -3.969911 16 N s 223 3.400184 9 C s 10 2.996198 1 O s 99 -3.002002 4 C py 43 2.867828 2 N s 14 -2.771895 1 O s 343 2.573678 13 O s 224 -2.406264 9 C px Vector 375 Occ=0.000000D+00 E= 3.508367D+00 MO Center= -3.2D-01, -4.9D-01, -3.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.318203 11 C s 430 6.599303 16 N s 97 -5.561702 4 C s 488 -3.828617 18 O s 283 3.697195 11 C py 484 3.401119 18 O s 252 -3.171888 10 C s 426 3.160806 16 N s 99 -2.856273 4 C py 314 -2.854783 12 N s Vector 376 Occ=0.000000D+00 E= 3.545930D+00 MO Center= -3.4D-02, -8.7D-02, -6.8D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.435153 5 C s 281 -5.520002 11 C s 169 -3.662553 7 C s 314 3.506888 12 N s 165 -3.148075 7 C s 98 2.536311 4 C px 195 2.469995 8 C px 223 -2.387063 9 C s 426 1.979471 16 N s 224 1.847988 9 C px Vector 377 Occ=0.000000D+00 E= 3.547580D+00 MO Center= -1.7D-02, 1.9D-01, -2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.220503 9 C s 43 6.297863 2 N s 169 5.646452 7 C s 165 5.287576 7 C s 97 -4.754880 4 C s 252 -4.448431 10 C s 397 4.073343 15 O s 225 -3.682463 9 C py 130 -3.421168 5 C s 72 -3.235371 3 O s Vector 378 Occ=0.000000D+00 E= 3.586058D+00 MO Center= -7.1D-01, -4.8D-02, -1.2D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.529516 5 C s 169 -11.920320 7 C s 165 -9.367995 7 C s 97 -6.100218 4 C s 130 5.203992 5 C s 168 -4.375074 7 C pz 133 -3.985772 5 C pz 252 -3.760796 10 C s 253 3.565277 10 C px 194 -3.325207 8 C s Vector 379 Occ=0.000000D+00 E= 3.591681D+00 MO Center= 4.2D-01, -3.8D-01, 1.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -12.307706 10 C s 126 12.223809 5 C s 281 6.759457 11 C s 283 6.189046 11 C py 99 -5.615427 4 C py 97 -5.029069 4 C s 43 -4.147667 2 N s 39 -3.313242 2 N s 169 -3.212322 7 C s 253 3.102093 10 C px Vector 380 Occ=0.000000D+00 E= 3.620883D+00 MO Center= 5.7D-02, -2.3D-01, -2.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.234399 5 C s 430 -3.144913 16 N s 43 -2.667442 2 N s 127 2.556099 5 C px 196 2.181476 8 C py 459 2.118701 17 O s 252 -2.064974 10 C s 169 -2.030661 7 C s 269 -1.933128 10 C dyy 515 -1.797536 20 H s Vector 381 Occ=0.000000D+00 E= 3.643272D+00 MO Center= 5.5D-01, -3.6D-02, 1.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -8.827170 10 C s 126 8.266499 5 C s 225 -3.806522 9 C py 196 3.437810 8 C py 169 -3.062887 7 C s 253 2.424206 10 C px 43 -2.351766 2 N s 281 2.294022 11 C s 98 2.274878 4 C px 401 2.120491 15 O s Vector 382 Occ=0.000000D+00 E= 3.649954D+00 MO Center= 1.1D-01, 3.7D-01, -1.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -4.783079 8 C s 97 4.491866 4 C s 165 -3.633874 7 C s 430 3.549232 16 N s 128 3.058339 5 C py 200 -2.702582 8 C py 169 -2.228883 7 C s 99 2.185376 4 C py 459 -2.072845 17 O s 43 -2.029734 2 N s Vector 383 Occ=0.000000D+00 E= 3.664370D+00 MO Center= -2.5D-02, 1.8D-01, -1.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.685812 9 C s 430 -3.497308 16 N s 195 -2.369383 8 C px 98 -2.336522 4 C px 194 2.260228 8 C s 10 -2.149112 1 O s 165 -1.914206 7 C s 455 -1.902039 17 O s 14 1.862420 1 O s 427 1.823411 16 N px Vector 384 Occ=0.000000D+00 E= 3.682554D+00 MO Center= -4.2D-01, 1.5D-01, -7.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.890466 9 C s 127 3.405518 5 C px 39 -3.203391 2 N s 194 -2.870996 8 C s 99 -2.586847 4 C py 314 -2.462763 12 N s 147 2.164349 6 H s 515 -2.120386 20 H s 253 2.040120 10 C px 97 -1.996764 4 C s Vector 385 Occ=0.000000D+00 E= 3.689068D+00 MO Center= -3.9D-01, 4.6D-02, -3.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 3.302533 15 O s 314 -2.933311 12 N s 165 2.823188 7 C s 223 2.634650 9 C s 225 -2.488175 9 C py 253 2.492796 10 C px 129 2.189486 5 C pz 430 -1.799261 16 N s 194 -1.789998 8 C s 426 1.780963 16 N s Vector 386 Occ=0.000000D+00 E= 3.707187D+00 MO Center= -6.7D-01, -8.5D-02, -6.9D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.959887 7 C s 169 6.600384 7 C s 97 -5.871384 4 C s 129 4.095863 5 C pz 194 -3.949130 8 C s 147 3.740175 6 H s 127 3.400656 5 C px 130 -3.266970 5 C s 168 3.236548 7 C pz 195 3.231771 8 C px Vector 387 Occ=0.000000D+00 E= 3.713960D+00 MO Center= -4.5D-01, -3.2D-01, -8.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -3.596353 16 N s 99 3.374804 4 C py 283 -2.926878 11 C py 252 2.803125 10 C s 14 -2.532998 1 O s 196 2.425049 8 C py 43 2.346636 2 N s 525 2.274643 21 H s 126 -2.140860 5 C s 372 2.108270 14 O s Vector 388 Occ=0.000000D+00 E= 3.734395D+00 MO Center= 8.5D-02, 3.8D-02, -1.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.572749 8 C s 430 -3.950872 16 N s 126 -3.177628 5 C s 127 -2.999549 5 C px 282 -2.605046 11 C px 254 -2.512412 10 C py 98 -2.257415 4 C px 147 -2.110895 6 H s 100 -2.001256 4 C pz 224 1.880377 9 C px Vector 389 Occ=0.000000D+00 E= 3.742928D+00 MO Center= 1.3D-02, -9.2D-02, -7.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.669348 10 C s 223 -4.410563 9 C s 194 4.385614 8 C s 126 -4.087656 5 C s 97 3.686592 4 C s 253 -3.531363 10 C px 225 3.013254 9 C py 515 -2.924485 20 H s 281 -2.430139 11 C s 283 -2.414191 11 C py Vector 390 Occ=0.000000D+00 E= 3.779741D+00 MO Center= -3.2D-02, -4.8D-01, -3.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 2.891612 11 C px 283 2.877118 11 C py 254 2.768567 10 C py 98 2.747228 4 C px 14 2.543056 1 O s 252 -2.447259 10 C s 97 2.388555 4 C s 112 -1.633196 4 C dxy 488 1.548807 18 O s 103 -1.529196 4 C py Vector 391 Occ=0.000000D+00 E= 3.786910D+00 MO Center= -7.1D-01, 3.1D-02, -1.2D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.658298 9 C s 128 -2.752953 5 C py 127 -2.592741 5 C px 195 -2.482435 8 C px 166 2.333356 7 C px 488 2.146454 18 O s 43 -2.134096 2 N s 430 -2.102988 16 N s 197 -1.776481 8 C pz 196 -1.724974 8 C py Vector 392 Occ=0.000000D+00 E= 3.797386D+00 MO Center= -7.2D-01, -2.4D-01, -1.4D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -4.419812 9 C s 128 4.056934 5 C py 281 2.631548 11 C s 98 -2.475013 4 C px 180 2.346870 7 C dxy 167 -2.335122 7 C py 195 2.251881 8 C px 484 -1.985358 18 O s 68 1.620663 3 O s 40 1.531095 2 N px Vector 393 Occ=0.000000D+00 E= 3.804368D+00 MO Center= -3.6D-01, -2.5D-01, -3.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.389127 5 C s 252 -5.371098 10 C s 223 4.629748 9 C s 194 -4.112430 8 C s 225 -3.511943 9 C py 253 3.505089 10 C px 43 -3.401919 2 N s 397 3.177278 15 O s 196 2.829414 8 C py 515 -2.356530 20 H s Vector 394 Occ=0.000000D+00 E= 3.819783D+00 MO Center= -4.7D-01, 9.0D-02, -3.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.354153 9 C s 195 -4.747405 8 C px 98 4.118385 4 C px 281 -3.973889 11 C s 128 -3.863874 5 C py 197 -2.704203 8 C pz 224 -2.578502 9 C px 196 -2.334789 8 C py 282 2.268383 11 C px 484 2.123306 18 O s Vector 395 Occ=0.000000D+00 E= 3.832082D+00 MO Center= -3.8D-01, 8.7D-02, -5.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.475261 4 C s 223 5.410245 9 C s 194 -5.163442 8 C s 128 4.322449 5 C py 195 -3.047034 8 C px 126 -2.836261 5 C s 99 2.792021 4 C py 196 2.791238 8 C py 430 2.599345 16 N s 281 -2.294424 11 C s Vector 396 Occ=0.000000D+00 E= 3.856296D+00 MO Center= -4.7D-01, -4.1D-01, -4.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.928017 4 C s 126 -3.317960 5 C s 535 -3.289091 22 H s 128 2.803210 5 C py 99 2.669125 4 C py 277 2.140767 11 C s 525 2.053244 21 H s 298 2.024492 11 C dyy 98 -1.952755 4 C px 165 -1.729064 7 C s Vector 397 Occ=0.000000D+00 E= 3.873316D+00 MO Center= -3.9D-01, -4.3D-02, -5.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.332491 11 C s 194 2.853702 8 C s 459 2.320289 17 O s 254 2.276425 10 C py 505 2.268892 19 H s 97 -2.159174 4 C s 430 -2.152551 16 N s 252 -1.984473 10 C s 141 1.923899 5 C dxy 183 -1.814462 7 C dyz Vector 398 Occ=0.000000D+00 E= 3.896479D+00 MO Center= -3.6D-01, 3.5D-01, -2.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.632531 10 C s 223 -5.759221 9 C s 126 -5.122062 5 C s 225 4.694144 9 C py 397 -3.614087 15 O s 194 3.496830 8 C s 169 -3.070363 7 C s 196 -3.061508 8 C py 281 -2.898569 11 C s 430 2.709460 16 N s Vector 399 Occ=0.000000D+00 E= 3.913525D+00 MO Center= -4.3D-01, 2.2D-02, -2.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.626199 5 C s 97 8.315855 4 C s 169 6.610259 7 C s 194 5.678219 8 C s 130 -3.513047 5 C s 397 3.439770 15 O s 281 -3.320249 11 C s 133 3.116682 5 C pz 99 2.487137 4 C py 200 2.417297 8 C py Vector 400 Occ=0.000000D+00 E= 3.923602D+00 MO Center= -6.4D-01, -3.5D-01, -3.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.533495 8 C s 223 -7.638598 9 C s 169 7.579396 7 C s 126 -6.982561 5 C s 97 4.839823 4 C s 225 4.036046 9 C py 133 3.998625 5 C pz 252 3.547679 10 C s 253 -3.457764 10 C px 130 -3.232071 5 C s Vector 401 Occ=0.000000D+00 E= 3.948293D+00 MO Center= -6.8D-01, 6.5D-01, -9.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.021206 9 C s 426 -2.357710 16 N s 314 -2.320856 12 N s 195 -2.304956 8 C px 201 2.093825 8 C pz 430 1.995267 16 N s 169 1.948347 7 C s 225 -1.854717 9 C py 488 -1.818328 18 O s 97 1.616046 4 C s Vector 402 Occ=0.000000D+00 E= 3.978338D+00 MO Center= 4.1D-02, 1.9D+00, 3.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 122 1.386905 5 C s 194 1.348646 8 C s 252 1.307089 10 C s 128 -1.075396 5 C py 126 -0.985704 5 C s 550 -0.967275 23 H pz 165 0.953905 7 C s 223 -0.909181 9 C s 114 -0.894301 4 C dyy 430 -0.897473 16 N s Vector 403 Occ=0.000000D+00 E= 3.989323D+00 MO Center= -5.6D-01, -6.6D-01, -4.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -10.255014 5 C s 194 10.042416 8 C s 223 -9.972505 9 C s 97 9.909776 4 C s 252 8.949368 10 C s 169 6.396374 7 C s 281 -6.286881 11 C s 225 4.802559 9 C py 253 -3.700583 10 C px 133 3.461337 5 C pz Vector 404 Occ=0.000000D+00 E= 3.997880D+00 MO Center= -6.5D-01, 3.6D-01, -4.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 2.026410 9 C dxy 122 -1.942274 5 C s 97 -1.809508 4 C s 211 1.697207 8 C dyy 131 -1.683107 5 C px 145 -1.591601 5 C dzz 212 1.588289 8 C dyz 126 1.522225 5 C s 269 1.462245 10 C dyy 142 -1.425291 5 C dxz Vector 405 Occ=0.000000D+00 E= 4.016405D+00 MO Center= -1.2D+00, 5.9D-02, -2.4D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.560012 11 C s 132 3.334007 5 C py 195 3.115520 8 C px 128 2.523972 5 C py 98 -2.367317 4 C px 223 -2.270864 9 C s 430 -2.260952 16 N s 39 -2.222392 2 N s 426 1.906829 16 N s 224 1.547547 9 C px Vector 406 Occ=0.000000D+00 E= 4.026596D+00 MO Center= -7.8D-02, 2.7D-01, -2.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.169497 8 C s 223 -5.888819 9 C s 126 -5.112564 5 C s 252 4.532752 10 C s 112 3.009595 4 C dxy 296 2.711095 11 C dxy 128 -2.420557 5 C py 269 -2.310093 10 C dyy 144 -2.097170 5 C dyz 254 2.057506 10 C py Vector 407 Occ=0.000000D+00 E= 4.072735D+00 MO Center= -4.8D-01, -1.2D-01, -6.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 3.950437 9 C py 112 -3.388169 4 C dxy 196 -3.292623 8 C py 296 -3.047187 11 C dxy 281 -2.953493 11 C s 169 2.923193 7 C s 194 2.620603 8 C s 397 -2.541925 15 O s 115 -2.102405 4 C dyz 10 1.973392 1 O s Vector 408 Occ=0.000000D+00 E= 4.077488D+00 MO Center= -2.9D-01, -3.2D-01, -5.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.191657 11 C s 238 3.697310 9 C dxy 252 -3.054272 10 C s 165 -2.828585 7 C s 209 2.437380 8 C dxy 269 2.438074 10 C dyy 212 1.969367 8 C dyz 169 1.774629 7 C s 147 1.715505 6 H s 142 1.593939 5 C dxz Vector 409 Occ=0.000000D+00 E= 4.083839D+00 MO Center= 2.1D-01, 1.7D-01, -1.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.959981 11 C s 254 3.467598 10 C py 283 2.523711 11 C py 397 -2.434776 15 O s 194 -2.249689 8 C s 225 2.173817 9 C py 165 2.114777 7 C s 535 1.874867 22 H s 238 1.829923 9 C dxy 267 -1.789295 10 C dxy Vector 410 Occ=0.000000D+00 E= 4.112671D+00 MO Center= 9.9D-01, -1.7D+00, 2.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 2.207851 7 C s 126 1.659150 5 C s 43 1.365402 2 N s 223 -1.210313 9 C s 267 1.191720 10 C dxy 426 -1.179803 16 N s 196 1.103348 8 C py 97 -1.051592 4 C s 99 -1.018111 4 C py 131 -0.983551 5 C px Vector 411 Occ=0.000000D+00 E= 4.154914D+00 MO Center= -3.6D-01, 1.1D-01, -4.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.939035 9 C s 281 -4.198249 11 C s 169 3.900628 7 C s 194 -2.619041 8 C s 133 2.446402 5 C pz 296 -2.445470 11 C dxy 97 2.397019 4 C s 98 2.325447 4 C px 238 2.305909 9 C dxy 535 -2.281228 22 H s Vector 412 Occ=0.000000D+00 E= 4.164035D+00 MO Center= -9.4D-01, -1.1D-01, -1.3D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.605995 4 C s 281 -3.099218 11 C s 252 2.509084 10 C s 128 -2.419475 5 C py 195 -2.271086 8 C px 194 -2.245111 8 C s 282 1.578683 11 C px 224 -1.569029 9 C px 144 -1.559920 5 C dyz 225 1.530138 9 C py Vector 413 Occ=0.000000D+00 E= 4.180023D+00 MO Center= 8.9D-01, -7.5D-02, 2.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 -3.298897 10 C dxy 194 3.158891 8 C s 93 2.791883 4 C s 401 -2.482882 15 O s 111 2.066624 4 C dxx 546 2.075568 23 H s 295 -1.946789 11 C dxx 297 -1.695882 11 C dxz 296 -1.671217 11 C dxy 270 -1.646245 10 C dyz Vector 414 Occ=0.000000D+00 E= 4.215359D+00 MO Center= -2.2D-01, -2.2D-02, -4.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.612099 5 C s 223 -6.128512 9 C s 195 4.727665 8 C px 224 4.458376 9 C px 194 4.243060 8 C s 277 -4.154702 11 C s 269 3.624170 10 C dyy 98 3.417713 4 C px 248 3.351405 10 C s 295 -3.233720 11 C dxx Vector 415 Occ=0.000000D+00 E= 4.240857D+00 MO Center= -3.4D-01, -2.7D-01, -6.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.035737 11 C s 223 5.309152 9 C s 252 -4.621717 10 C s 535 4.047736 22 H s 277 -3.511738 11 C s 194 -3.437747 8 C s 298 -3.322414 11 C dyy 296 2.819910 11 C dxy 219 -2.390503 9 C s 112 2.091605 4 C dxy Vector 416 Occ=0.000000D+00 E= 4.242885D+00 MO Center= -3.6D-01, 4.8D-02, -1.1D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.182265 11 C s 252 -7.160394 10 C s 223 6.217723 9 C s 126 -3.918726 5 C s 97 -3.415639 4 C s 277 -3.115869 11 C s 269 2.699139 10 C dyy 98 -2.239393 4 C px 296 -2.236727 11 C dxy 282 -2.116115 11 C px Vector 417 Occ=0.000000D+00 E= 4.273277D+00 MO Center= -2.5D-01, -2.0D-01, -9.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.228790 11 C s 252 -2.558658 10 C s 254 2.373865 10 C py 223 -2.360677 9 C s 426 -2.272158 16 N s 126 2.164648 5 C s 196 1.723138 8 C py 208 -1.692991 8 C dxx 283 1.650675 11 C py 455 1.562314 17 O s Vector 418 Occ=0.000000D+00 E= 4.289631D+00 MO Center= -1.3D+00, 2.1D-01, -2.2D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.400931 7 C s 43 2.541298 2 N s 430 2.547630 16 N s 130 -2.375264 5 C s 165 2.225552 7 C s 252 -2.184312 10 C s 126 2.150481 5 C s 131 -1.801320 5 C px 127 -1.722718 5 C px 166 1.700365 7 C px Vector 419 Occ=0.000000D+00 E= 4.296992D+00 MO Center= -3.5D-01, -1.7D-01, -8.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 4.273201 22 H s 252 4.037323 10 C s 296 3.786837 11 C dxy 97 3.715004 4 C s 298 -2.906839 11 C dyy 209 2.620768 8 C dxy 126 -2.517283 5 C s 196 -2.422827 8 C py 128 -2.370984 5 C py 165 -2.213966 7 C s Vector 420 Occ=0.000000D+00 E= 4.313082D+00 MO Center= -5.7D-01, -1.2D-01, -1.3D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.362132 8 C s 252 -3.043117 10 C s 281 2.552349 11 C s 169 -2.285401 7 C s 223 -1.897363 9 C s 254 1.738790 10 C py 97 -1.649379 4 C s 535 -1.525906 22 H s 283 1.344590 11 C py 167 1.309438 7 C py Vector 421 Occ=0.000000D+00 E= 4.330312D+00 MO Center= -2.3D-01, -2.5D-01, -3.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.764107 4 C s 281 -4.588164 11 C s 282 2.545707 11 C px 209 2.001207 8 C dxy 426 1.878264 16 N s 397 -1.861384 15 O s 248 1.684735 10 C s 238 1.650286 9 C dxy 98 1.634936 4 C px 39 -1.595888 2 N s Vector 422 Occ=0.000000D+00 E= 4.356773D+00 MO Center= -6.4D-01, -3.7D-01, -4.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 10.838114 10 C s 194 7.952581 8 C s 281 -7.898213 11 C s 126 -7.623852 5 C s 223 -7.304304 9 C s 97 6.049779 4 C s 99 3.878199 4 C py 283 -3.763657 11 C py 196 -3.500563 8 C py 225 3.405849 9 C py Vector 423 Occ=0.000000D+00 E= 4.390343D+00 MO Center= 4.2D-01, 1.3D+00, 2.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 -4.322715 23 H s 252 4.047064 10 C s 254 3.685104 10 C py 223 -3.631597 9 C s 225 3.139676 9 C py 224 -3.054311 9 C px 401 2.856645 15 O s 282 2.538247 11 C px 253 -1.956298 10 C px 98 1.924557 4 C px Vector 424 Occ=0.000000D+00 E= 4.402083D+00 MO Center= -3.2D-01, 4.9D-01, 4.8D-03, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 2.889166 8 C s 128 -2.545672 5 C py 252 -2.371707 10 C s 126 -1.757135 5 C s 266 -1.669400 10 C dxx 169 -1.340671 7 C s 240 1.295831 9 C dyy 122 1.287856 5 C s 455 -1.280673 17 O s 14 1.271574 1 O s Vector 425 Occ=0.000000D+00 E= 4.432776D+00 MO Center= -7.6D-01, 2.6D-01, -1.2D+00, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.824948 5 C s 97 -7.745881 4 C s 281 4.316649 11 C s 99 -3.995596 4 C py 165 3.929000 7 C s 127 3.506338 5 C px 194 -3.473221 8 C s 252 -3.119367 10 C s 546 -3.118172 23 H s 169 3.000754 7 C s Vector 426 Occ=0.000000D+00 E= 4.444642D+00 MO Center= -4.9D-02, 8.1D-01, -6.2D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -4.746121 9 C s 281 -4.572728 11 C s 194 4.367277 8 C s 252 3.958773 10 C s 97 3.269427 4 C s 269 2.829466 10 C dyy 129 -2.767354 5 C pz 296 -2.351777 11 C dxy 195 2.137528 8 C px 237 -2.136413 9 C dxx Vector 427 Occ=0.000000D+00 E= 4.459379D+00 MO Center= -9.8D-01, 1.7D-01, -4.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.409669 8 C s 128 -5.164139 5 C py 223 -4.907005 9 C s 97 -3.802190 4 C s 196 -3.715434 8 C py 225 2.559669 9 C py 238 -2.389299 9 C dxy 252 2.352780 10 C s 224 2.330464 9 C px 488 2.076621 18 O s Vector 428 Occ=0.000000D+00 E= 4.524981D+00 MO Center= 2.0D+00, -1.4D-02, 7.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 3.219920 10 C py 283 3.131079 11 C py 224 -2.813457 9 C px 223 2.787290 9 C s 267 -2.764667 10 C dxy 252 -2.701279 10 C s 194 -2.390411 8 C s 281 2.123187 11 C s 99 -1.808053 4 C py 126 1.733741 5 C s Vector 429 Occ=0.000000D+00 E= 4.529545D+00 MO Center= -1.4D+00, 3.9D-01, -3.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.577417 5 C s 97 -7.511381 4 C s 196 5.205797 8 C py 252 -5.192354 10 C s 194 -5.010465 8 C s 129 4.382177 5 C pz 127 3.833496 5 C px 99 -3.676320 4 C py 122 -3.462164 5 C s 224 3.193633 9 C px Vector 430 Occ=0.000000D+00 E= 4.574401D+00 MO Center= -4.8D-01, 2.2D-01, -1.6D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 5.201840 8 C s 223 -3.838839 9 C s 224 3.712475 9 C px 254 -3.193539 10 C py 238 -3.135744 9 C dxy 126 -3.112352 5 C s 98 -2.715236 4 C px 128 2.511499 5 C py 97 2.480733 4 C s 195 2.369274 8 C px Vector 431 Occ=0.000000D+00 E= 4.605408D+00 MO Center= -1.6D-01, -6.0D-01, -1.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.857437 4 C s 282 3.322387 11 C px 252 -3.106714 10 C s 98 3.044201 4 C px 238 3.035017 9 C dxy 126 2.977489 5 C s 254 2.908613 10 C py 281 -2.693224 11 C s 209 2.527953 8 C dxy 269 2.096713 10 C dyy Vector 432 Occ=0.000000D+00 E= 4.646301D+00 MO Center= -1.6D-01, -8.0D-01, -9.1D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.059211 4 C dxy 282 3.532136 11 C px 254 3.508264 10 C py 194 -3.335899 8 C s 223 -3.272329 9 C s 397 3.162664 15 O s 238 -2.784965 9 C dxy 269 -2.595256 10 C dyy 296 2.576922 11 C dxy 281 2.189412 11 C s Vector 433 Occ=0.000000D+00 E= 4.715611D+00 MO Center= -3.1D-01, 3.8D-02, -2.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.637182 5 C s 281 6.842390 11 C s 252 -5.531346 10 C s 194 -5.344321 8 C s 296 -4.835565 11 C dxy 209 3.748243 8 C dxy 97 -3.721514 4 C s 225 -3.433143 9 C py 269 3.303312 10 C dyy 238 3.194221 9 C dxy Vector 434 Occ=0.000000D+00 E= 4.826745D+00 MO Center= -1.0D+00, -5.6D-01, -1.1D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.989361 5 C s 97 -3.373151 4 C s 194 -3.384062 8 C s 223 2.922213 9 C s 281 2.787349 11 C s 238 2.638368 9 C dxy 269 2.501995 10 C dyy 122 -2.488254 5 C s 296 -2.495830 11 C dxy 169 2.479828 7 C s Vector 435 Occ=0.000000D+00 E= 4.846736D+00 MO Center= 9.5D-01, 3.4D-01, 3.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.779375 5 C s 535 3.640092 22 H s 298 -2.785613 11 C dyy 266 2.770867 10 C dxx 426 -2.561148 16 N s 296 2.261033 11 C dxy 430 2.150745 16 N s 281 -2.114358 11 C s 248 2.080463 10 C s 190 1.908358 8 C s Vector 436 Occ=0.000000D+00 E= 4.884866D+00 MO Center= -9.4D-01, -8.9D-01, -4.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 -2.815304 22 H s 296 -2.784862 11 C dxy 39 2.601214 2 N s 281 2.500087 11 C s 114 -2.384352 4 C dyy 97 -2.295198 4 C s 112 -2.170392 4 C dxy 298 1.855144 11 C dyy 41 1.769041 2 N py 252 -1.777313 10 C s Vector 437 Occ=0.000000D+00 E= 4.901243D+00 MO Center= 7.6D-01, 3.9D-01, 3.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -3.607319 16 N s 310 3.469015 12 N s 126 2.848395 5 C s 196 1.945744 8 C py 252 -1.504341 10 C s 39 -1.451633 2 N s 211 1.366058 8 C dyy 328 -1.343527 12 N dyz 266 -1.208053 10 C dxx 427 -1.194326 16 N px Vector 438 Occ=0.000000D+00 E= 4.997554D+00 MO Center= -1.0D+00, -2.2D+00, -4.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.954242 5 C s 194 -1.630585 8 C s 169 -1.387455 7 C s 49 -1.293398 2 N dxz 55 1.225669 2 N dxz 252 -1.062036 10 C s 115 1.017773 4 C dyz 147 -0.757103 6 H s 426 0.744502 16 N s 196 0.730525 8 C py Vector 439 Occ=0.000000D+00 E= 5.009490D+00 MO Center= 5.7D-01, 7.6D-01, 4.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.057794 4 C s 252 3.215433 10 C s 281 -3.183521 11 C s 223 -3.117544 9 C s 253 -2.958403 10 C px 310 2.778896 12 N s 126 -2.580737 5 C s 225 2.254731 9 C py 282 2.052633 11 C px 169 1.987170 7 C s Vector 440 Occ=0.000000D+00 E= 5.018824D+00 MO Center= -2.5D-01, -7.4D-02, 6.6D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.701027 11 C s 310 -2.278185 12 N s 97 -1.831790 4 C s 98 -1.569993 4 C px 253 1.566923 10 C px 282 -1.410139 11 C px 194 -1.076983 8 C s 223 1.015461 9 C s 436 0.974208 16 N dxz 257 0.919467 10 C px Vector 441 Occ=0.000000D+00 E= 5.022135D+00 MO Center= -3.4D-01, -1.1D+00, -1.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.172367 11 C s 98 -2.066764 4 C px 310 -1.726662 12 N s 223 1.689635 9 C s 282 -1.603300 11 C px 253 1.478911 10 C px 51 -1.382557 2 N dyz 169 -1.347370 7 C s 57 1.253259 2 N dyz 100 -1.211505 4 C pz Vector 442 Occ=0.000000D+00 E= 5.042388D+00 MO Center= -1.1D+00, 1.3D+00, -1.9D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.516122 9 C s 438 -1.431427 16 N dyz 444 1.325737 16 N dyz 194 -1.151393 8 C s 254 -1.018555 10 C py 126 0.952230 5 C s 132 0.744275 5 C py 281 -0.726940 11 C s 210 -0.703389 8 C dxz 128 -0.679756 5 C py Vector 443 Occ=0.000000D+00 E= 5.057870D+00 MO Center= 2.2D+00, 9.9D-02, 8.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 4.661372 10 C py 281 4.350133 11 C s 223 -4.094498 9 C s 283 2.288629 11 C py 224 -1.990174 9 C px 99 -1.466375 4 C py 282 1.444510 11 C px 225 1.379114 9 C py 97 -1.154399 4 C s 319 -1.117973 12 N dxy Vector 444 Occ=0.000000D+00 E= 5.116924D+00 MO Center= 2.2D+00, -1.6D-01, 8.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -2.788146 11 C s 223 2.614129 9 C s 343 2.355933 13 O s 372 -1.991360 14 O s 316 -1.745339 12 N py 39 1.610853 2 N s 317 1.480922 12 N pz 112 1.431397 4 C dxy 98 1.421960 4 C px 104 1.260127 4 C pz Vector 445 Occ=0.000000D+00 E= 5.130461D+00 MO Center= 8.0D-01, -5.1D-01, 3.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.500952 5 C s 296 -3.428038 11 C dxy 39 -3.137242 2 N s 112 -2.715257 4 C dxy 281 2.640725 11 C s 535 -2.177978 22 H s 223 2.048619 9 C s 426 -1.902851 16 N s 99 -1.823259 4 C py 122 -1.829030 5 C s Vector 446 Occ=0.000000D+00 E= 5.136280D+00 MO Center= -1.5D-01, 1.8D+00, 4.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -1.395998 16 N s 200 1.318623 8 C py 223 1.287433 9 C s 454 1.153571 17 O pz 43 1.041269 2 N s 316 -0.994649 12 N py 72 -0.972585 3 O s 372 -0.976336 14 O s 459 0.951827 17 O s 102 0.929479 4 C px Vector 447 Occ=0.000000D+00 E= 5.147859D+00 MO Center= 5.9D-01, -2.1D+00, 1.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.623405 7 C s 133 1.387706 5 C pz 281 -1.282072 11 C s 199 1.238087 8 C px 130 -1.175612 5 C s 9 1.112822 1 O pz 254 -1.103339 10 C py 316 -0.960975 12 N py 229 -0.929053 9 C py 5 -0.897430 1 O pz Vector 448 Occ=0.000000D+00 E= 5.155328D+00 MO Center= 4.8D-01, -2.2D-01, 2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 -1.738536 12 N py 257 1.598474 10 C px 372 -1.525949 14 O s 343 1.444826 13 O s 169 1.325780 7 C s 126 1.173271 5 C s 286 -1.158298 11 C px 102 1.142203 4 C px 194 -1.046185 8 C s 44 -0.964832 2 N px Vector 449 Occ=0.000000D+00 E= 5.165914D+00 MO Center= -1.9D+00, -5.8D-01, -7.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.330268 5 C py 430 -1.129505 16 N s 459 1.032329 17 O s 103 1.016017 4 C py 67 1.008422 3 O pz 200 0.897654 8 C py 431 -0.891378 16 N px 98 -0.883235 4 C px 483 -0.824999 18 O pz 63 -0.804530 3 O pz Vector 450 Occ=0.000000D+00 E= 5.169159D+00 MO Center= 1.2D+00, -8.1D-01, 6.8D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.018857 2 N s 257 -2.017890 10 C px 223 1.778755 9 C s 44 1.663198 2 N px 97 -1.656001 4 C s 112 1.650789 4 C dxy 426 -1.645864 16 N s 14 -1.508804 1 O s 72 1.503788 3 O s 102 -1.426999 4 C px Vector 451 Occ=0.000000D+00 E= 5.174171D+00 MO Center= -3.1D-01, 9.8D-01, 2.3D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.313498 16 N s 194 -2.066983 8 C s 281 1.709883 11 C s 238 -1.638920 9 C dxy 169 -1.611253 7 C s 98 -1.437754 4 C px 128 1.439095 5 C py 126 -1.426161 5 C s 250 -1.420311 10 C py 253 1.306440 10 C px Vector 452 Occ=0.000000D+00 E= 5.180957D+00 MO Center= -5.4D-02, -3.6D-01, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.421694 5 C s 426 -1.759547 16 N s 253 -1.469751 10 C px 310 1.292784 12 N s 282 1.235779 11 C px 430 -1.230253 16 N s 194 1.211430 8 C s 267 -1.174554 10 C dxy 238 1.124818 9 C dxy 281 -1.100851 11 C s Vector 453 Occ=0.000000D+00 E= 5.187551D+00 MO Center= -4.3D-02, 8.1D-01, 2.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -2.364701 10 C s 126 2.204690 5 C s 165 -2.042691 7 C s 314 -1.802423 12 N s 230 -1.633265 9 C pz 259 1.612471 10 C pz 281 1.574877 11 C s 201 1.516161 8 C pz 97 -1.465113 4 C s 426 -1.438558 16 N s Vector 454 Occ=0.000000D+00 E= 5.197634D+00 MO Center= 5.3D-01, 9.1D-02, 1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.072538 10 C px 314 -3.778239 12 N s 228 -2.357176 9 C px 194 2.332437 8 C s 286 -2.330146 11 C px 169 -2.293570 7 C s 44 -1.971651 2 N px 431 -1.858376 16 N px 259 1.751966 10 C pz 72 -1.687288 3 O s Vector 455 Occ=0.000000D+00 E= 5.202389D+00 MO Center= 1.1D-01, -6.1D-01, -1.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 2.853857 12 N s 223 2.111077 9 C s 39 2.058465 2 N s 195 -2.062090 8 C px 72 -2.026749 3 O s 253 1.987979 10 C px 224 -1.917085 9 C px 310 -1.786940 12 N s 44 -1.745451 2 N px 430 1.634723 16 N s Vector 456 Occ=0.000000D+00 E= 5.221079D+00 MO Center= -1.3D+00, -4.5D-01, -1.2D+00, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.221835 2 N s 72 -3.941483 3 O s 430 -3.081346 16 N s 44 -2.971469 2 N px 132 2.882260 5 C py 194 2.445512 8 C s 102 2.287869 4 C px 488 2.136364 18 O s 286 -1.895034 11 C px 126 -1.683200 5 C s Vector 457 Occ=0.000000D+00 E= 5.224127D+00 MO Center= 3.2D-01, 1.9D-01, -2.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 4.631089 16 N s 126 -3.932646 5 C s 169 3.440972 7 C s 314 -3.010648 12 N s 257 2.831888 10 C px 97 2.442375 4 C s 199 2.427750 8 C px 488 -2.196702 18 O s 253 -2.147995 10 C px 130 -1.874916 5 C s Vector 458 Occ=0.000000D+00 E= 5.231101D+00 MO Center= -6.7D-01, -2.0D+00, -7.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.210740 1 O s 43 -3.492670 2 N s 169 -3.069069 7 C s 430 -2.840394 16 N s 45 2.628587 2 N py 44 -2.146635 2 N px 39 1.915614 2 N s 223 -1.703923 9 C s 132 1.633167 5 C py 130 1.624914 5 C s Vector 459 Occ=0.000000D+00 E= 5.254399D+00 MO Center= -6.6D-01, 2.0D+00, 1.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 5.092189 17 O s 430 -3.343597 16 N s 314 3.292659 12 N s 432 -3.252283 16 N py 195 2.968184 8 C px 224 2.898196 9 C px 194 2.195499 8 C s 431 -2.176308 16 N px 254 -2.137359 10 C py 200 2.072881 8 C py Vector 460 Occ=0.000000D+00 E= 5.272989D+00 MO Center= -1.8D+00, 1.3D+00, -8.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -4.326901 18 O s 430 4.276794 16 N s 431 -3.172086 16 N px 43 -2.423582 2 N s 132 -2.328586 5 C py 72 1.908162 3 O s 199 1.780606 8 C px 131 1.493062 5 C px 228 -1.369000 9 C px 310 1.314707 12 N s Vector 461 Occ=0.000000D+00 E= 5.285509D+00 MO Center= -1.3D-01, -9.6D-01, -4.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.738497 2 N s 310 3.911994 12 N s 314 -3.614952 12 N s 223 -3.428461 9 C s 72 -2.542495 3 O s 253 -2.362206 10 C px 195 1.813605 8 C px 426 1.817051 16 N s 103 1.712379 4 C py 257 1.719226 10 C px Vector 462 Occ=0.000000D+00 E= 5.321377D+00 MO Center= 4.3D-01, -6.6D-01, 1.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.920100 5 C s 310 -4.452215 12 N s 314 3.871573 12 N s 43 3.344210 2 N s 39 -3.098397 2 N s 130 -2.800138 5 C s 72 -2.610460 3 O s 281 2.436872 11 C s 122 -2.405995 5 C s 169 2.017163 7 C s Vector 463 Occ=0.000000D+00 E= 5.456447D+00 MO Center= 2.1D+00, -1.9D-01, 6.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.375580 2 N s 267 2.734657 10 C dxy 325 2.606888 12 N dxy 223 -1.890998 9 C s 310 -1.567739 12 N s 194 -1.479183 8 C s 426 1.455545 16 N s 328 1.381700 12 N dyz 314 1.266825 12 N s 343 -1.269395 13 O s Vector 464 Occ=0.000000D+00 E= 5.502173D+00 MO Center= 1.7D-01, -1.0D+00, 1.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.359081 2 N s 126 -4.547732 5 C s 426 4.242131 16 N s 99 2.871011 4 C py 310 -2.298802 12 N s 93 -2.177366 4 C s 314 2.100993 12 N s 277 1.826136 11 C s 281 -1.798155 11 C s 43 -1.783768 2 N s Vector 465 Occ=0.000000D+00 E= 5.530001D+00 MO Center= -9.9D-01, 8.2D-01, -8.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 10.512085 16 N s 39 -6.059187 2 N s 223 -5.090642 9 C s 196 -4.270967 8 C py 225 3.443447 9 C py 430 -2.925736 16 N s 254 2.780527 10 C py 281 2.755482 11 C s 99 -2.590174 4 C py 126 -2.426279 5 C s Vector 466 Occ=0.000000D+00 E= 5.604533D+00 MO Center= 2.2D+00, 7.0D-02, 8.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.518130 12 N s 253 -3.557932 10 C px 311 -2.923577 12 N px 248 -2.841809 10 C s 426 -2.539796 16 N s 223 -2.292769 9 C s 269 -2.207117 10 C dyy 194 2.144902 8 C s 281 -1.947307 11 C s 224 1.745929 9 C px Vector 467 Occ=0.000000D+00 E= 5.626044D+00 MO Center= -8.8D-01, 2.4D-02, -6.8D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.440949 7 C s 126 -2.288642 5 C s 430 2.275098 16 N s 441 -2.073290 16 N dxy 196 -1.999043 8 C py 54 1.852116 2 N dxy 194 1.809196 8 C s 209 1.785609 8 C dxy 43 1.719133 2 N s 130 -1.673925 5 C s Vector 468 Occ=0.000000D+00 E= 5.646269D+00 MO Center= -1.5D+00, -4.5D-01, -3.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.808040 2 N dxy 441 2.386960 16 N dxy 430 -2.119134 16 N s 223 2.064852 9 C s 195 -2.049289 8 C px 196 1.845916 8 C py 99 1.822918 4 C py 428 1.717869 16 N py 43 1.596362 2 N s 41 1.569738 2 N py Vector 469 Occ=0.000000D+00 E= 5.689296D+00 MO Center= -8.1D-01, -2.1D-01, -5.9D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.472622 4 C dxy 209 2.774644 8 C dxy 97 -2.344891 4 C s 281 1.944729 11 C s 296 1.943499 11 C dxy 267 1.925857 10 C dxy 56 -1.831330 2 N dyy 443 1.759757 16 N dyy 115 1.593489 4 C dyz 41 -1.581202 2 N py Vector 470 Occ=0.000000D+00 E= 5.790733D+00 MO Center= -1.3D+00, -2.5D-01, -2.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.416005 5 C s 122 -3.512495 5 C s 112 -3.361842 4 C dxy 194 -3.299717 8 C s 252 -2.540724 10 C s 296 -2.498257 11 C dxy 196 2.345825 8 C py 97 -2.329662 4 C s 238 2.178040 9 C dxy 211 2.090893 8 C dyy Vector 471 Occ=0.000000D+00 E= 5.986793D+00 MO Center= 8.5D-01, 2.2D+00, 7.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.772855 10 C s 225 4.006712 9 C py 196 -3.584225 8 C py 126 -3.007749 5 C s 426 2.591847 16 N s 281 -2.386222 11 C s 401 -2.199531 15 O s 223 -2.099558 9 C s 546 1.896215 23 H s 97 1.829523 4 C s Vector 472 Occ=0.000000D+00 E= 6.217502D+00 MO Center= -1.2D-01, 2.3D+00, 4.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.645853 8 C s 252 2.254815 10 C s 238 -2.134153 9 C dxy 224 2.025603 9 C px 223 -1.857195 9 C s 426 1.722247 16 N s 196 -1.684509 8 C py 195 1.515810 8 C px 221 -1.430344 9 C py 441 -1.428170 16 N dxy Vector 473 Occ=0.000000D+00 E= 6.306598D+00 MO Center= 2.6D+00, 1.2D-01, 1.1D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 2.625635 12 N s 306 -1.847444 12 N s 327 -1.396355 12 N dyy 314 -1.256060 12 N s 329 -1.209332 12 N dzz 367 -1.031855 14 O pz 307 -1.003579 12 N px 328 0.950804 12 N dyz 336 -0.930102 13 O px 322 0.886445 12 N dyz Vector 474 Occ=0.000000D+00 E= 6.322903D+00 MO Center= 1.4D-01, 1.8D+00, 5.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.259630 10 C s 209 -2.925029 8 C dxy 238 -2.850658 9 C dxy 281 -2.494892 11 C s 223 -2.288143 9 C s 194 2.184480 8 C s 97 1.611382 4 C s 430 1.617242 16 N s 126 -1.565134 5 C s 237 1.507021 9 C dxx Vector 475 Occ=0.000000D+00 E= 6.379420D+00 MO Center= -1.2D+00, -2.5D+00, -4.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.966682 2 N s 112 -1.967727 4 C dxy 43 -1.826156 2 N s 53 -1.642153 2 N dxx 111 1.559841 4 C dxx 65 1.495274 3 O px 54 1.481298 2 N dxy 113 1.406374 4 C dxz 37 1.382030 2 N py 35 -1.340881 2 N s Vector 476 Occ=0.000000D+00 E= 6.481387D+00 MO Center= -2.0D+00, 2.0D+00, -1.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.979339 16 N px 481 1.874657 18 O px 488 1.541657 18 O s 440 -1.505352 16 N dxx 498 1.460700 18 O dxx 223 1.142821 9 C s 459 -1.083333 17 O s 477 -0.995903 18 O px 196 -0.967725 8 C py 427 0.950490 16 N px Vector 477 Occ=0.000000D+00 E= 6.509168D+00 MO Center= -1.2D+00, -2.8D+00, -4.7D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.854317 2 N px 98 -1.454864 4 C px 14 -1.338921 1 O s 8 -1.277451 1 O py 54 -1.279465 2 N dxy 65 1.259951 3 O px 40 1.241073 2 N px 126 -1.218924 5 C s 37 -1.164433 2 N py 72 1.144320 3 O s Vector 478 Occ=0.000000D+00 E= 6.511734D+00 MO Center= 3.0D+00, -8.7D-02, 1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 1.751438 12 N py 309 -1.617908 12 N pz 325 1.602333 12 N dxy 343 -1.324313 13 O s 372 1.320220 14 O s 386 -1.265176 14 O dyz 313 -1.145370 12 N pz 354 -1.134442 13 O dxy 339 -1.101304 13 O s 126 1.083775 5 C s Vector 479 Occ=0.000000D+00 E= 6.865456D+00 MO Center= -6.0D-01, -3.4D+00, -2.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.164485 1 O dxz 22 0.811221 1 O dyz 26 -0.567134 1 O dxz 80 -0.547531 3 O dyz 18 -0.535774 1 O dxx 23 0.491568 1 O dzz 28 -0.406622 1 O dyz 169 -0.365711 7 C s 426 -0.356396 16 N s 223 0.342995 9 C s Vector 480 Occ=0.000000D+00 E= 6.867746D+00 MO Center= 3.0D+00, -3.7D-01, 1.3D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.151042 4 C s 194 1.034944 8 C s 224 1.003514 9 C px 281 -0.992798 11 C s 282 0.981291 11 C px 126 0.899535 5 C s 310 0.903525 12 N s 223 -0.892758 9 C s 378 0.884067 14 O dxz 98 0.835562 4 C px Vector 481 Occ=0.000000D+00 E= 6.876928D+00 MO Center= -6.6D-01, 2.8D+00, 4.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.184572 17 O dxz 169 -0.671830 7 C s 407 0.672018 15 O dxz 471 -0.589176 17 O dxz 194 -0.585627 8 C s 467 -0.559935 17 O dyz 409 -0.520649 15 O dyz 281 0.505981 11 C s 496 0.475736 18 O dyz 430 0.429699 16 N s Vector 482 Occ=0.000000D+00 E= 6.895872D+00 MO Center= 2.1D+00, 3.1D-01, 7.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.276784 4 C s 194 -0.926897 8 C s 546 -0.847305 23 H s 348 0.806011 13 O dxy 377 0.663373 14 O dxy 378 0.657927 14 O dxz 401 0.640486 15 O s 316 0.621809 12 N py 224 -0.613840 9 C px 43 -0.601582 2 N s Vector 483 Occ=0.000000D+00 E= 6.898624D+00 MO Center= -9.0D-01, -4.8D-01, -2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.061029 3 O dyz 195 0.879915 8 C px 128 0.840006 5 C py 224 0.822757 9 C px 496 0.712604 18 O dyz 98 -0.703119 4 C px 254 -0.648943 10 C py 86 -0.546905 3 O dyz 282 -0.541797 11 C px 546 0.542577 23 H s Vector 484 Occ=0.000000D+00 E= 6.904155D+00 MO Center= -2.0D+00, -3.3D-01, -5.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.416318 7 C s 80 1.182010 3 O dyz 223 1.126060 9 C s 281 0.994458 11 C s 252 -0.980751 10 C s 496 -0.940112 18 O dyz 194 -0.811689 8 C s 131 0.802201 5 C px 130 -0.790033 5 C s 148 0.737338 6 H s Vector 485 Occ=0.000000D+00 E= 6.923074D+00 MO Center= 3.1D+00, -1.3D-01, 1.1D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.895561 11 C s 254 1.453626 10 C py 223 -1.203935 9 C s 312 -1.083857 12 N py 97 -0.978744 4 C s 169 0.899494 7 C s 283 0.903137 11 C py 313 0.830663 12 N pz 339 0.817885 13 O s 351 -0.810448 13 O dyz Vector 486 Occ=0.000000D+00 E= 6.943500D+00 MO Center= 3.2D+00, -1.5D-01, 1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.678642 12 N s 253 -2.125588 10 C px 126 -1.964808 5 C s 310 1.902978 12 N s 281 -1.091778 11 C s 372 -1.038571 14 O s 283 -0.911814 11 C py 311 -0.905242 12 N px 349 -0.899728 13 O dxz 43 0.882597 2 N s Vector 487 Occ=0.000000D+00 E= 6.978435D+00 MO Center= -5.1D-01, -3.2D+00, -2.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.824655 2 N s 281 2.585949 11 C s 252 -1.947904 10 C s 126 -1.727948 5 C s 97 -1.616066 4 C s 169 1.406340 7 C s 194 -1.365904 8 C s 253 1.312628 10 C px 254 1.094587 10 C py 165 1.007094 7 C s Vector 488 Occ=0.000000D+00 E= 7.021285D+00 MO Center= -2.1D+00, 2.1D+00, -1.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -2.348845 16 N s 223 2.189699 9 C s 165 -1.954006 7 C s 128 1.906538 5 C py 99 1.520877 4 C py 169 -1.477380 7 C s 98 -1.393881 4 C px 426 -1.361605 16 N s 195 -1.354819 8 C px 225 -1.191171 9 C py Vector 489 Occ=0.000000D+00 E= 7.037272D+00 MO Center= -1.6D+00, -2.4D+00, -7.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.528992 11 C s 128 -1.955909 5 C py 165 -1.905507 7 C s 43 -1.718255 2 N s 196 -1.692977 8 C py 169 -1.517524 7 C s 129 -1.335686 5 C pz 194 1.277190 8 C s 98 -1.229416 4 C px 41 -1.199072 2 N py Vector 490 Occ=0.000000D+00 E= 7.042366D+00 MO Center= -1.6D+00, 2.5D+00, 6.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.594979 5 C py 169 -1.443626 7 C s 223 1.270036 9 C s 430 -1.121487 16 N s 99 1.016313 4 C py 281 1.009598 11 C s 98 -0.963604 4 C px 496 0.965259 18 O dyz 194 -0.906602 8 C s 165 -0.887790 7 C s Vector 491 Occ=0.000000D+00 E= 7.056364D+00 MO Center= -8.3D-01, -2.7D+00, -3.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.087368 1 O dyz 128 -0.885111 5 C py 78 -0.789485 3 O dxz 28 -0.749654 1 O dyz 169 -0.746111 7 C s 84 0.594597 3 O dxz 81 -0.550197 3 O dzz 194 0.546580 8 C s 80 -0.531410 3 O dyz 196 -0.494472 8 C py Vector 492 Occ=0.000000D+00 E= 7.065043D+00 MO Center= 2.3D+00, -4.7D-01, 8.7D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.588640 11 C s 224 -1.385179 9 C px 98 -1.376730 4 C px 195 -1.314744 8 C px 126 -1.301834 5 C s 314 1.071151 12 N s 282 -1.044501 11 C px 97 -0.935317 4 C s 252 0.805885 10 C s 349 0.808958 13 O dxz Vector 493 Occ=0.000000D+00 E= 7.077575D+00 MO Center= -1.1D+00, 2.5D+00, 2.1D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.123726 9 C s 467 -0.992390 17 O dyz 494 0.950632 18 O dxz 169 -0.925806 7 C s 165 -0.748371 7 C s 195 -0.724351 8 C px 197 -0.684700 8 C pz 409 0.680057 15 O dyz 473 0.646363 17 O dyz 500 -0.614616 18 O dxz Vector 494 Occ=0.000000D+00 E= 7.092714D+00 MO Center= -3.7D-01, -2.1D+00, -8.9D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 1.125748 10 C py 223 -0.986344 9 C s 78 -0.829149 3 O dxz 22 -0.793054 1 O dyz 169 0.630293 7 C s 225 0.629595 9 C py 128 -0.610024 5 C py 281 0.591717 11 C s 84 0.576484 3 O dxz 28 0.547130 1 O dyz Vector 495 Occ=0.000000D+00 E= 7.096044D+00 MO Center= 2.1D+00, -5.3D-01, 7.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -2.200808 11 C s 254 -2.158302 10 C py 223 2.120190 9 C s 225 -1.220625 9 C py 196 1.033636 8 C py 126 0.971951 5 C s 224 0.848624 9 C px 283 -0.814490 11 C py 169 0.741886 7 C s 312 0.722464 12 N py Vector 496 Occ=0.000000D+00 E= 7.104884D+00 MO Center= 6.9D-01, 1.7D+00, 6.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -1.183143 11 C s 126 1.078613 5 C s 409 1.081511 15 O dyz 169 0.822088 7 C s 415 -0.780872 15 O dyz 406 -0.721886 15 O dxy 252 0.653370 10 C s 410 0.652071 15 O dzz 238 0.606171 9 C dxy 407 0.594892 15 O dxz Vector 497 Occ=0.000000D+00 E= 7.114209D+00 MO Center= -2.1D-01, 2.3D+00, 5.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.034104 9 C s 407 0.973717 15 O dxz 465 -0.791487 17 O dxz 494 0.760347 18 O dxz 413 -0.671623 15 O dxz 409 -0.607900 15 O dyz 500 -0.587520 18 O dxz 471 0.503961 17 O dxz 225 -0.452628 9 C py 442 -0.426789 16 N dxz Vector 498 Occ=0.000000D+00 E= 7.181786D+00 MO Center= 1.8D+00, -1.1D+00, 6.9D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.583607 9 C s 281 -1.842096 11 C s 254 -1.677283 10 C py 195 -0.751375 8 C px 351 -0.755116 13 O dyz 313 0.728836 12 N pz 378 0.714264 14 O dxz 77 0.654187 3 O dxy 225 -0.656667 9 C py 339 0.630585 13 O s Vector 499 Occ=0.000000D+00 E= 7.192025D+00 MO Center= -1.1D-03, -2.1D+00, -1.6D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.003249 11 C s 254 2.241639 10 C py 283 1.632203 11 C py 128 -1.463596 5 C py 97 -1.334748 4 C s 252 -1.302422 10 C s 223 -1.203428 9 C s 99 -1.182927 4 C py 196 -1.088622 8 C py 77 1.053498 3 O dxy Vector 500 Occ=0.000000D+00 E= 7.205324D+00 MO Center= -1.6D+00, 2.5D+00, 5.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.939436 8 C s 281 -1.589970 11 C s 493 1.318363 18 O dxy 224 1.152258 9 C px 464 -1.081798 17 O dxy 499 -0.977379 18 O dxy 128 -0.961780 5 C py 223 -0.940997 9 C s 253 -0.875120 10 C px 470 0.835458 17 O dxy Vector 501 Occ=0.000000D+00 E= 7.263873D+00 MO Center= 2.3D+00, 5.0D-01, 9.9D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.806306 9 C s 310 -1.606716 12 N s 311 1.587005 12 N px 253 1.353574 10 C px 378 -0.935899 14 O dxz 426 -0.906359 16 N s 195 -0.882051 8 C px 384 0.856816 14 O dxz 194 -0.849555 8 C s 169 -0.843132 7 C s Vector 502 Occ=0.000000D+00 E= 7.271759D+00 MO Center= 3.3D-02, 2.2D+00, 5.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.457688 16 N s 455 -1.874826 17 O s 126 1.004954 5 C s 238 0.939466 9 C dxy 311 0.902630 12 N px 310 -0.833264 12 N s 190 -0.821988 8 C s 195 0.792197 8 C px 546 0.780161 23 H s 248 0.768430 10 C s Vector 503 Occ=0.000000D+00 E= 7.338034D+00 MO Center= -1.2D+00, -2.5D+00, -4.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.719174 2 N s 99 3.094716 4 C py 43 2.677145 2 N s 41 2.393955 2 N py 223 2.402626 9 C s 97 -1.761171 4 C s 169 1.401864 7 C s 283 -1.397567 11 C py 126 -1.380904 5 C s 254 -1.377784 10 C py Vector 504 Occ=0.000000D+00 E= 7.360962D+00 MO Center= -9.1D-01, 2.1D+00, 2.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 3.721310 16 N s 426 3.112554 16 N s 194 -2.622231 8 C s 397 2.615542 15 O s 195 2.283797 8 C px 281 2.285621 11 C s 428 -2.101384 16 N py 252 -1.938311 10 C s 39 -1.503214 2 N s 310 -1.477513 12 N s Vector 505 Occ=0.000000D+00 E= 7.489942D+00 MO Center= 5.4D-01, 2.0D+00, 7.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.534600 15 O s 225 -5.267813 9 C py 252 -5.233728 10 C s 426 -4.776014 16 N s 196 3.864970 8 C py 126 3.435554 5 C s 223 3.180807 9 C s 219 -2.730456 9 C s 398 -2.536725 15 O px 240 -2.348685 9 C dyy Vector 506 Occ=0.000000D+00 E= 7.501417D+00 MO Center= 2.9D+00, 3.2D-01, 9.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 4.328013 13 O s 368 -3.300283 14 O s 397 2.794498 15 O s 313 2.254362 12 N pz 312 -2.221236 12 N py 223 2.074716 9 C s 252 -1.876672 10 C s 225 -1.833299 9 C py 340 -1.524059 13 O px 169 1.427318 7 C s Vector 507 Occ=0.000000D+00 E= 7.519040D+00 MO Center= 9.0D-01, 1.3D+00, 7.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 2.852966 12 N s 430 -2.334035 16 N s 455 -2.332226 17 O s 368 2.276662 14 O s 252 -2.048879 10 C s 339 1.828526 13 O s 484 -1.715350 18 O s 257 -1.543542 10 C px 428 1.448097 16 N py 311 -1.269641 12 N px Vector 508 Occ=0.000000D+00 E= 7.522470D+00 MO Center= 7.7D-01, 3.0D-02, 6.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 3.297988 15 O s 281 3.043700 11 C s 253 2.907064 10 C px 223 2.736924 9 C s 368 -2.663591 14 O s 225 -2.517835 9 C py 194 -2.476899 8 C s 126 2.411482 5 C s 314 -2.288169 12 N s 484 -2.236546 18 O s Vector 509 Occ=0.000000D+00 E= 7.532301D+00 MO Center= -8.3D-01, -2.3D+00, -3.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.336738 2 N s 68 2.996535 3 O s 10 2.655710 1 O s 41 1.707425 2 N py 314 -1.655020 12 N s 69 1.518979 3 O px 35 -1.458914 2 N s 484 -1.290952 18 O s 368 -1.234415 14 O s 426 1.236393 16 N s Vector 510 Occ=0.000000D+00 E= 7.566609D+00 MO Center= -1.1D+00, -4.8D-01, -1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.873870 1 O s 68 -3.818390 3 O s 455 -3.314449 17 O s 40 -3.191193 2 N px 98 3.182358 4 C px 223 3.163592 9 C s 195 -2.876095 8 C px 484 2.687472 18 O s 281 -2.513117 11 C s 427 2.400317 16 N px Vector 511 Occ=0.000000D+00 E= 7.578205D+00 MO Center= -1.5D+00, 3.0D-01, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.471193 5 C s 484 -4.156596 18 O s 455 3.943708 17 O s 427 -3.779575 16 N px 98 3.485301 4 C px 10 3.442332 1 O s 195 3.391972 8 C px 68 -3.370507 3 O s 281 -3.383403 11 C s 223 -3.357848 9 C s Vector 512 Occ=0.000000D+00 E= 7.661970D+00 MO Center= 3.6D-01, 2.5D+00, 7.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.839659 8 C s 223 -2.950542 9 C s 224 2.732994 9 C px 484 -2.326595 18 O s 545 -2.272574 23 H s 399 2.252791 15 O py 430 -2.112070 16 N s 126 1.966825 5 C s 427 -1.925273 16 N px 195 1.774838 8 C px Vector 513 Occ=0.000000D+00 E= 7.680161D+00 MO Center= 4.5D-01, 2.5D+00, 7.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 2.595178 16 N s 224 2.526295 9 C px 401 -2.511162 15 O s 195 2.463442 8 C px 412 -1.992296 15 O dxy 551 -1.818497 23 H px 399 1.726657 15 O py 484 1.481278 18 O s 406 1.456648 15 O dxy 223 -1.430964 9 C s Vector 514 Occ=0.000000D+00 E= 8.758414D+00 MO Center= 7.8D-01, -3.6D-01, 2.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.183849 11 C s 248 3.712013 10 C s 314 -3.599917 12 N s 252 3.491743 10 C s 219 3.112712 9 C s 97 2.983016 4 C s 223 2.575883 9 C s 281 2.531972 11 C s 169 2.397736 7 C s 93 1.968707 4 C s Vector 515 Occ=0.000000D+00 E= 8.813664D+00 MO Center= 1.7D-01, 1.3D-01, 1.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 3.996032 9 C s 194 3.695762 8 C s 223 3.454568 9 C s 97 -3.306495 4 C s 277 -3.053177 11 C s 190 2.928061 8 C s 93 -2.793554 4 C s 43 2.267620 2 N s 430 -2.232280 16 N s 281 -2.059986 11 C s Vector 516 Occ=0.000000D+00 E= 8.943692D+00 MO Center= -2.2D-01, 1.3D-02, -5.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.888688 10 C s 165 4.804253 7 C s 194 -4.439827 8 C s 97 -3.546028 4 C s 248 3.206030 10 C s 190 -3.080216 8 C s 430 3.067840 16 N s 161 3.041030 7 C s 169 2.862135 7 C s 43 2.717701 2 N s Vector 517 Occ=0.000000D+00 E= 8.979167D+00 MO Center= -9.0D-01, -4.8D-02, -1.5D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.457150 7 C s 169 6.246184 7 C s 126 -5.782684 5 C s 161 4.215620 7 C s 252 -2.843290 10 C s 130 -2.692739 5 C s 173 -2.484314 7 C dxx 176 -2.481753 7 C dyy 179 -2.487058 7 C dxx 182 -2.493610 7 C dyy Vector 518 Occ=0.000000D+00 E= 9.011610D+00 MO Center= -1.2D+00, -3.6D-02, -8.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.478927 5 C s 122 4.403567 5 C s 169 3.971263 7 C s 140 -3.126055 5 C dxx 143 -3.030368 5 C dyy 145 -2.976629 5 C dzz 139 -2.852316 5 C dzz 134 -2.817715 5 C dxx 137 -2.817114 5 C dyy 161 2.806577 7 C s Vector 519 Occ=0.000000D+00 E= 9.033791D+00 MO Center= -2.2D-02, 4.8D-02, 3.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.968140 8 C s 223 -6.826486 9 C s 97 -4.807899 4 C s 281 3.538226 11 C s 93 -2.916210 4 C s 190 2.665934 8 C s 219 -2.597742 9 C s 252 2.391499 10 C s 277 2.235955 11 C s 126 -2.195010 5 C s Vector 520 Occ=0.000000D+00 E= 9.139749D+00 MO Center= 4.5D-01, -5.1D-01, 1.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.977876 11 C s 252 -7.260791 10 C s 97 -7.063951 4 C s 223 5.789894 9 C s 194 -4.616341 8 C s 126 4.539046 5 C s 277 2.962445 11 C s 248 -2.480475 10 C s 93 -2.245782 4 C s 300 -1.863435 11 C dzz Vector 521 Occ=0.000000D+00 E= 1.282873D+01 MO Center= 2.6D+00, -1.7D-01, 9.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.062404 12 N s 306 6.700635 12 N s 318 -3.185385 12 N dxx 321 -3.173042 12 N dyy 323 -3.187671 12 N dzz 327 -2.648686 12 N dyy 324 -2.605526 12 N dxx 329 -2.589484 12 N dzz 302 -1.826712 12 N s 257 -1.328450 10 C px Vector 522 Occ=0.000000D+00 E= 1.285107D+01 MO Center= -1.1D+00, -1.5D+00, -3.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.648553 2 N s 35 5.850425 2 N s 426 -3.461327 16 N s 422 -3.137990 16 N s 47 -2.800993 2 N dxx 50 -2.810937 2 N dyy 52 -2.814957 2 N dzz 53 -2.356012 2 N dxx 58 -2.361393 2 N dzz 56 -2.311188 2 N dyy Vector 523 Occ=0.000000D+00 E= 1.288415D+01 MO Center= -1.4D+00, 1.1D+00, -1.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.465696 16 N s 422 5.800372 16 N s 39 3.966576 2 N s 35 3.031393 2 N s 434 -2.855334 16 N dxx 437 -2.864237 16 N dyy 439 -2.867778 16 N dzz 445 -2.505964 16 N dzz 440 -2.492991 16 N dxx 443 -2.463305 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.786965D+01 MO Center= 3.2D+00, -8.8D-02, 1.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.562028 12 N s 364 5.365363 14 O s 335 5.319260 13 O s 339 4.912832 13 O s 368 4.894726 14 O s 372 -3.963540 14 O s 343 -3.861745 13 O s 376 -2.338603 14 O dxx 379 -2.342828 14 O dyy 381 -2.344655 14 O dzz Vector 525 Occ=0.000000D+00 E= 1.794195D+01 MO Center= -1.0D+00, -7.1D-01, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.192385 2 N s 64 4.094643 3 O s 430 -4.063854 16 N s 68 3.979409 3 O s 6 3.957648 1 O s 10 3.824182 1 O s 14 -3.487468 1 O s 72 -3.359376 3 O s 397 3.359465 15 O s 393 3.055801 15 O s Vector 526 Occ=0.000000D+00 E= 1.796040D+01 MO Center= -1.3D+00, 3.8D-01, -7.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.649479 16 N s 43 6.266121 2 N s 451 4.334753 17 O s 455 4.270403 17 O s 459 -3.739128 17 O s 10 3.678076 1 O s 6 3.629356 1 O s 480 3.501233 18 O s 484 3.355292 18 O s 14 -3.274323 1 O s Vector 527 Occ=0.000000D+00 E= 1.802166D+01 MO Center= 3.1D-02, 2.0D+00, 5.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.858865 15 O s 393 5.945468 15 O s 430 5.028416 16 N s 488 -4.555042 18 O s 484 4.158129 18 O s 223 3.996027 9 C s 480 3.915040 18 O s 252 -2.735741 10 C s 194 -2.708697 8 C s 405 -2.707300 15 O dxx Vector 528 Occ=0.000000D+00 E= 1.810165D+01 MO Center= 3.1D+00, -1.3D-02, 1.2D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 6.708106 13 O s 372 -6.649556 14 O s 339 -5.827902 13 O s 368 5.696722 14 O s 335 -5.225480 13 O s 364 5.121855 14 O s 316 -3.520878 12 N py 317 3.259558 12 N pz 347 2.351285 13 O dxx 350 2.346553 13 O dyy Vector 529 Occ=0.000000D+00 E= 1.815127D+01 MO Center= -1.3D+00, -2.9D+00, -5.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.811472 1 O s 72 -7.721427 3 O s 68 6.070358 3 O s 10 -5.987409 1 O s 44 -5.328183 2 N px 64 5.075439 3 O s 6 -5.027369 1 O s 45 2.978835 2 N py 46 -2.309426 2 N pz 76 -2.313196 3 O dxx Vector 530 Occ=0.000000D+00 E= 1.818263D+01 MO Center= -1.4D+00, 2.4D+00, 1.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 7.975078 17 O s 488 -7.061789 18 O s 455 -6.203091 17 O s 484 5.631007 18 O s 451 -4.897210 17 O s 431 -4.583746 16 N px 480 4.512551 18 O s 432 -3.597122 16 N py 397 -2.730259 15 O s 433 -2.386137 16 N pz Vector 531 Occ=0.000000D+00 E= 3.552700D+01 MO Center= -1.1D+00, -3.6D-02, -1.9D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.997537 7 C s 169 6.894368 7 C s 161 5.213697 7 C s 126 4.711792 5 C s 157 -4.108694 7 C s 133 3.098187 5 C pz 130 -2.965233 5 C s 184 -2.753532 7 C dzz 182 -2.606921 7 C dyy 179 -2.561029 7 C dxx Vector 532 Occ=0.000000D+00 E= 3.561928D+01 MO Center= 3.8D-01, -3.4D-01, 2.6D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.407772 8 C s 277 4.264803 11 C s 97 3.985579 4 C s 314 -3.840228 12 N s 252 3.633223 10 C s 165 -3.254105 7 C s 219 2.911023 9 C s 273 -2.694500 11 C s 281 2.701118 11 C s 126 2.371534 5 C s Vector 533 Occ=0.000000D+00 E= 3.614518D+01 MO Center= 4.9D-01, -3.2D-02, 2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.571501 9 C s 219 4.152871 9 C s 277 -3.997359 11 C s 281 -3.478893 11 C s 215 -3.047907 9 C s 273 2.809431 11 C s 97 -2.370868 4 C s 237 -2.321227 9 C dxx 190 2.044153 8 C s 295 2.025353 11 C dxx Vector 534 Occ=0.000000D+00 E= 3.625997D+01 MO Center= -3.7D-01, 3.8D-01, -1.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.009553 8 C s 281 4.230686 11 C s 252 -4.183564 10 C s 190 3.841692 8 C s 97 -3.782037 4 C s 126 -3.646767 5 C s 186 -3.467124 8 C s 165 3.388921 7 C s 430 -2.983367 16 N s 211 -2.880151 8 C dyy Vector 535 Occ=0.000000D+00 E= 3.633435D+01 MO Center= -2.5D-01, -6.0D-01, -2.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.759883 4 C s 252 -4.869976 10 C s 223 4.629230 9 C s 126 -4.008288 5 C s 165 3.962202 7 C s 93 3.611994 4 C s 43 -3.344694 2 N s 89 -3.248259 4 C s 114 -2.701454 4 C dyy 111 -2.398301 4 C dxx Vector 536 Occ=0.000000D+00 E= 3.674468D+01 MO Center= 1.3D-01, -8.1D-02, -8.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.069367 10 C s 126 -5.457626 5 C s 248 4.523327 10 C s 122 -4.256460 5 C s 223 -4.231070 9 C s 281 -3.544599 11 C s 165 3.376458 7 C s 244 -3.214284 10 C s 118 3.111303 5 C s 266 -2.388599 10 C dxx Vector 537 Occ=0.000000D+00 E= 3.685857D+01 MO Center= -1.9D-01, -6.3D-02, -1.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.380126 4 C s 126 4.131656 5 C s 194 4.134856 8 C s 223 -4.027906 9 C s 281 -3.710262 11 C s 165 -3.251814 7 C s 190 3.069280 8 C s 93 2.954557 4 C s 219 -2.770922 9 C s 43 -2.594762 2 N s Vector 538 Occ=0.000000D+00 E= 5.107319D+01 MO Center= -8.7D-01, -1.1D+00, -2.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.836901 2 N s 426 -4.393046 16 N s 35 4.314467 2 N s 31 -3.603277 2 N s 422 -2.796083 16 N s 418 2.345579 16 N s 310 -2.284194 12 N s 58 -2.260521 2 N dzz 53 -2.207005 2 N dxx 56 -2.215309 2 N dyy Vector 539 Occ=0.000000D+00 E= 5.116274D+01 MO Center= 1.8D+00, 4.2D-01, 7.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.183868 12 N s 306 4.856315 12 N s 426 -4.237866 16 N s 302 -3.972790 12 N s 324 -2.454271 12 N dxx 422 -2.456928 16 N s 327 -2.415235 12 N dyy 329 -2.357843 12 N dzz 301 2.335390 12 N s 323 -2.339675 12 N dzz Vector 540 Occ=0.000000D+00 E= 5.138928D+01 MO Center= -7.7D-01, 1.4D-01, -4.3D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.060796 16 N s 39 5.921348 2 N s 422 3.677410 16 N s 418 -3.217077 16 N s 35 3.128872 2 N s 310 3.068536 12 N s 31 -2.711472 2 N s 445 -2.152547 16 N dzz 440 -2.135846 16 N dxx 443 -2.106597 16 N dyy Vector 541 Occ=0.000000D+00 E= 6.742482D+01 MO Center= 3.2D+00, -6.5D-02, 1.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.383271 12 N s 339 4.954716 13 O s 368 4.828846 14 O s 343 -4.222900 13 O s 372 -4.240904 14 O s 335 3.644919 13 O s 364 3.653128 14 O s 331 -3.055744 13 O s 360 -3.050246 14 O s 257 -2.600813 10 C px Vector 542 Occ=0.000000D+00 E= 6.777680D+01 MO Center= -1.2D+00, -2.5D+00, -4.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.162844 2 N s 10 5.001593 1 O s 14 -4.952934 1 O s 68 4.825106 3 O s 72 -4.557341 3 O s 6 3.454755 1 O s 103 3.430918 4 C py 64 3.361222 3 O s 2 -2.925473 1 O s 60 -2.841501 3 O s Vector 543 Occ=0.000000D+00 E= 6.788999D+01 MO Center= -1.4D+00, 2.0D+00, 1.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 9.117288 16 N s 455 5.129251 17 O s 459 -4.981285 17 O s 484 4.323830 18 O s 488 -4.307049 18 O s 43 4.183686 2 N s 451 3.526787 17 O s 480 3.023256 18 O s 223 -2.985067 9 C s 447 -2.971955 17 O s Vector 544 Occ=0.000000D+00 E= 6.817912D+01 MO Center= 3.4D-01, 1.6D+00, 6.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.172852 15 O s 488 -5.858629 18 O s 484 4.637938 18 O s 430 4.357527 16 N s 223 4.263789 9 C s 393 3.501785 15 O s 368 -3.397577 14 O s 372 3.372476 14 O s 389 -3.100963 15 O s 431 -2.975440 16 N px Vector 545 Occ=0.000000D+00 E= 6.835027D+01 MO Center= 2.3D+00, 4.8D-01, 9.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 6.792300 13 O s 372 -6.635715 14 O s 339 -5.566014 13 O s 368 5.102144 14 O s 488 -3.541851 18 O s 316 -3.490036 12 N py 335 -3.363868 13 O s 317 3.343168 12 N pz 364 3.086831 14 O s 331 2.890061 13 O s Vector 546 Occ=0.000000D+00 E= 6.852169D+01 MO Center= -1.4D+00, -3.0D+00, -5.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -9.028592 3 O s 14 8.963239 1 O s 68 6.514083 3 O s 44 -6.289352 2 N px 10 -6.191253 1 O s 64 3.620087 3 O s 45 3.512091 2 N py 6 -3.439872 1 O s 60 -3.164125 3 O s 2 3.008682 1 O s Vector 547 Occ=0.000000D+00 E= 6.879428D+01 MO Center= -6.2D-01, 2.5D+00, 3.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.707976 17 O s 488 -6.579902 18 O s 455 -6.387214 17 O s 397 -4.942208 15 O s 484 4.750938 18 O s 431 -4.595096 16 N px 432 -4.002586 16 N py 451 -3.256411 17 O s 447 2.916865 17 O s 393 -2.712001 15 O s center of mass -------------- x = 0.05718109 y = 0.00602844 z = 0.06251448 moments of inertia (a.u.) ------------------ 4102.178087234309 -23.882788608874 -1077.546833380706 -23.882788608874 3702.753107155849 -350.775906008685 -1077.546833380706 -350.775906008685 6289.513153552196 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 0.142829 -1.343472 -1.343472 2.829773 1 0 1 0 0.272876 -0.466931 -0.466931 1.206737 1 0 0 1 -0.572862 -0.747175 -0.747175 0.921489 2 2 0 0 -103.943076 -800.553836 -800.553836 1497.164596 2 1 1 0 -0.647177 -5.233359 -5.233359 9.819542 2 1 0 1 -9.229746 -284.895589 -284.895589 560.561433 2 0 2 0 -107.581456 -903.420826 -903.420826 1699.260196 2 0 1 1 -2.147437 -90.090186 -90.090186 178.032936 2 0 0 2 -77.580545 -248.272815 -248.272815 418.965086 Line search: step= 1.00 grad=-1.7D-03 hess= 5.0D-04 energy= -961.308162 mode=downhill new step= 1.73 predicted energy= -961.308428 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 5 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.47632101 -3.69118286 -0.16962284 2 N 7.0000 -1.09941077 -2.66037532 -0.48065262 3 O 8.0000 -2.25482393 -2.69233575 -0.93523009 4 C 6.0000 -0.49722777 -1.38753237 -0.31966726 5 C 6.0000 -1.26550521 -0.16133072 -0.76301125 6 H 1.0000 -2.29368043 -0.26349639 -0.41007397 7 C 6.0000 -1.26714734 -0.01033821 -2.29507257 8 C 6.0000 -0.68023682 1.07303485 -0.09348657 9 C 6.0000 0.64057891 1.11974591 0.42364045 10 C 6.0000 1.36115899 -0.08741077 0.49380574 11 C 6.0000 0.75439711 -1.31583938 0.21879007 12 N 7.0000 2.71732600 -0.09044995 0.99617992 13 O 8.0000 3.52630606 0.70316410 0.52095628 14 O 8.0000 3.02005923 -0.90792345 1.86902335 15 O 8.0000 1.16108253 2.22875740 0.91079086 16 N 7.0000 -1.47899584 2.18717739 -0.01123376 17 O 8.0000 -0.99247663 3.29120919 0.46798201 18 O 8.0000 -2.65533437 2.14469401 -0.39857386 19 H 1.0000 -1.73413979 -0.87725884 -2.76270097 20 H 1.0000 -0.24801739 0.08039770 -2.67485906 21 H 1.0000 -1.82525978 0.87862436 -2.59037597 22 H 1.0000 1.28014200 -2.23117914 0.44709160 23 H 1.0000 0.40274730 2.91967121 0.83019700 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1267.8273292772 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 2.7557304991 1.0474008604 0.9107168685 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 19.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.75691E-07 Largest S eigenvalue : 5.86795E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.76D-07 1.04D-06 1.45D-06 1.96D-06 4.26D-06 5.87D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 8590.9 Time prior to 1st pass: 8591.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.3067041161 -2.23D+03 3.06D-04 1.18D-02 8679.4 d= 0,ls=0.0,diis 2 -961.3083852298 -1.68D-03 6.11D-05 2.62D-04 8767.9 d= 0,ls=0.0,diis 3 -961.3083660804 1.91D-05 3.55D-05 5.71D-04 8856.3 d= 0,ls=0.0,diis 4 -961.3084138438 -4.78D-05 1.36D-05 7.73D-05 8944.4 d= 0,ls=0.0,diis 5 -961.3084199043 -6.06D-06 5.23D-06 1.51D-05 9032.2 d= 0,ls=0.0,diis 6 -961.3084213812 -1.48D-06 2.08D-06 9.33D-07 9120.7 d= 0,ls=0.0,diis 7 -961.3084214447 -6.35D-08 1.00D-06 4.52D-07 9209.0 Total DFT energy = -961.308421444697 One electron energy = -3849.735754627651 Coulomb energy = 1741.836234382914 Exchange-Corr. energy = -121.236230477192 Nuclear repulsion energy = 1267.827329277232 Numeric. integr. density = 125.999958214789 Total iterative time = 618.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.905915D+01 MO Center= 1.2D+00, 2.2D+00, 9.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552725 15 O s 389 0.463108 15 O s 397 0.048988 15 O s 223 0.030583 9 C s Vector 2 Occ=2.000000D+00 E=-1.905051D+01 MO Center= 3.5D+00, 7.0D-01, 5.2D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552639 13 O s 331 0.463254 13 O s 343 -0.050112 13 O s 339 0.043156 13 O s 314 0.031561 12 N s Vector 3 Occ=2.000000D+00 E=-1.904986D+01 MO Center= 3.0D+00, -9.1D-01, 1.9D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552639 14 O s 360 0.463260 14 O s 372 -0.049379 14 O s 368 0.042852 14 O s 314 0.031446 12 N s Vector 4 Occ=2.000000D+00 E=-1.903563D+01 MO Center= -9.9D-01, 3.3D+00, 4.7D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552713 17 O s 447 0.463193 17 O s 459 -0.059925 17 O s 455 0.047571 17 O s 430 0.044176 16 N s Vector 5 Occ=2.000000D+00 E=-1.903465D+01 MO Center= -2.3D+00, -2.7D+00, -9.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552698 3 O s 60 0.463223 3 O s 72 -0.059496 3 O s 68 0.045771 3 O s 43 0.040999 2 N s 44 -0.030615 2 N px Vector 6 Occ=2.000000D+00 E=-1.903445D+01 MO Center= -2.7D+00, 2.1D+00, -4.0D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552695 18 O s 476 0.463209 18 O s 488 -0.059359 18 O s 484 0.046609 18 O s 430 0.043593 16 N s 431 -0.028841 16 N px Vector 7 Occ=2.000000D+00 E=-1.903060D+01 MO Center= -4.8D-01, -3.7D+00, -1.7D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552702 1 O s 2 0.463242 1 O s 14 -0.059197 1 O s 10 0.045531 1 O s 43 0.044494 2 N s Vector 8 Occ=2.000000D+00 E=-1.444402D+01 MO Center= 2.7D+00, -9.0D-02, 1.0D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559274 12 N s 302 0.457643 12 N s 310 0.049188 12 N s Vector 9 Occ=2.000000D+00 E=-1.442841D+01 MO Center= -1.1D+00, -2.7D+00, -4.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559278 2 N s 31 0.457651 2 N s 39 0.054329 2 N s Vector 10 Occ=2.000000D+00 E=-1.442538D+01 MO Center= -1.5D+00, 2.2D+00, -1.1D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559284 16 N s 418 0.457624 16 N s 426 0.055038 16 N s Vector 11 Occ=2.000000D+00 E=-1.017895D+01 MO Center= 6.4D-01, 1.1D+00, 4.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565303 9 C s 215 0.452701 9 C s 223 0.042372 9 C s 219 0.037113 9 C s Vector 12 Occ=2.000000D+00 E=-1.012216D+01 MO Center= 1.4D+00, -8.8D-02, 4.9D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.565129 10 C s 244 0.452320 10 C s 252 0.058363 10 C s 248 0.034613 10 C s 314 -0.027507 12 N s 266 -0.025411 10 C dxx Vector 13 Occ=2.000000D+00 E=-1.012007D+01 MO Center= -6.8D-01, 1.1D+00, -9.3D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565249 8 C s 186 0.452458 8 C s 194 0.057771 8 C s 190 0.031757 8 C s Vector 14 Occ=2.000000D+00 E=-1.011644D+01 MO Center= -5.0D-01, -1.4D+00, -3.2D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.564741 4 C s 89 0.452066 4 C s 97 0.064652 4 C s 43 -0.031084 2 N s 93 0.030804 4 C s Vector 15 Occ=2.000000D+00 E=-1.010791D+01 MO Center= 7.5D-01, -1.3D+00, 2.2D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564579 11 C s 273 0.452146 11 C s 277 0.040057 11 C s 281 0.035281 11 C s Vector 16 Occ=2.000000D+00 E=-1.010359D+01 MO Center= -1.3D+00, -1.6D-01, -7.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565322 5 C s 118 0.452529 5 C s 126 0.037209 5 C s 122 0.036940 5 C s 165 -0.027657 7 C s Vector 17 Occ=2.000000D+00 E=-1.006588D+01 MO Center= -1.3D+00, -1.0D-02, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565199 7 C s 157 0.452919 7 C s 165 0.065869 7 C s 169 0.032091 7 C s 161 0.030862 7 C s Vector 18 Occ=2.000000D+00 E=-1.119841D+00 MO Center= 3.0D+00, -8.8D-02, 1.1D+00, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.390434 12 N s 335 0.268835 13 O s 364 0.262946 14 O s 310 0.171123 12 N s 339 0.154221 13 O s 368 0.153252 14 O s 302 -0.139857 12 N s 314 0.125121 12 N s 301 -0.092659 12 N s 331 -0.091888 13 O s Vector 19 Occ=2.000000D+00 E=-1.098283D+00 MO Center= -1.2D+00, -2.9D+00, -5.2D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.393625 2 N s 64 0.267898 3 O s 6 0.257281 1 O s 39 0.158171 2 N s 68 0.157834 3 O s 10 0.155473 1 O s 31 -0.140045 2 N s 43 0.105008 2 N s 30 -0.092694 2 N s 60 -0.092055 3 O s Vector 20 Occ=2.000000D+00 E=-1.090139D+00 MO Center= -1.7D+00, 2.4D+00, -2.0D-02, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.388541 16 N s 480 0.282349 18 O s 451 0.235528 17 O s 484 0.176333 18 O s 426 0.166453 16 N s 418 -0.138124 16 N s 455 0.135579 17 O s 430 0.116116 16 N s 476 -0.097522 18 O s 417 -0.091287 16 N s Vector 21 Occ=2.000000D+00 E=-9.817490D-01 MO Center= 7.9D-01, 2.0D+00, 7.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.475225 15 O s 397 0.336931 15 O s 389 -0.162100 15 O s 219 0.159552 9 C s 223 0.153486 9 C s 388 -0.104972 15 O s 480 -0.103094 18 O s 252 -0.097944 10 C s 225 -0.092740 9 C py 484 -0.078156 18 O s Vector 22 Occ=2.000000D+00 E=-9.421163D-01 MO Center= 3.0D+00, -9.2D-02, 1.1D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 335 0.358525 13 O s 364 -0.359532 14 O s 368 -0.247238 14 O s 339 0.244150 13 O s 308 0.155672 12 N py 309 -0.129052 12 N pz 331 -0.121615 13 O s 360 0.122118 14 O s 304 0.109878 12 N py 305 -0.090955 12 N pz Vector 23 Occ=2.000000D+00 E=-9.224108D-01 MO Center= -1.2D+00, -3.0D+00, -5.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.359884 1 O s 64 -0.352550 3 O s 10 0.271931 1 O s 68 -0.266584 3 O s 36 0.168101 2 N px 2 -0.123410 1 O s 60 0.120742 3 O s 32 0.117298 2 N px 37 -0.095369 2 N py 1 -0.079914 1 O s Vector 24 Occ=2.000000D+00 E=-9.110649D-01 MO Center= -1.4D+00, 2.6D+00, 1.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.384420 17 O s 480 -0.316723 18 O s 455 0.289292 17 O s 484 -0.245273 18 O s 423 0.144819 16 N px 447 -0.130982 17 O s 393 -0.120364 15 O s 476 0.108477 18 O s 419 0.100286 16 N px 424 0.098835 16 N py Vector 25 Occ=2.000000D+00 E=-7.895398D-01 MO Center= 6.9D-02, -2.1D-01, 2.2D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.216295 10 C s 93 0.212559 4 C s 277 0.204554 11 C s 190 0.185067 8 C s 122 0.165531 5 C s 219 0.137596 9 C s 393 -0.107025 15 O s 252 0.081289 10 C s 397 -0.080944 15 O s 244 -0.079435 10 C s Vector 26 Occ=2.000000D+00 E=-7.340154D-01 MO Center= -2.4D-02, 7.2D-01, 1.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.257839 8 C s 248 -0.216328 10 C s 430 -0.169841 16 N s 277 -0.148907 11 C s 422 0.133486 16 N s 451 -0.133572 17 O s 480 -0.131614 18 O s 122 0.124480 5 C s 314 0.121891 12 N s 424 -0.121562 16 N py Vector 27 Occ=2.000000D+00 E=-7.208244D-01 MO Center= -7.0D-02, -7.3D-01, -5.2D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.268712 4 C s 248 -0.176464 10 C s 43 -0.160525 2 N s 219 -0.144409 9 C s 37 0.130677 2 N py 35 0.123024 2 N s 64 -0.121928 3 O s 6 -0.116940 1 O s 314 0.117217 12 N s 190 -0.111979 8 C s Vector 28 Occ=2.000000D+00 E=-6.518271D-01 MO Center= -1.0D+00, -9.5D-02, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.295148 7 C s 122 0.242513 5 C s 422 -0.132883 16 N s 169 0.122581 7 C s 43 0.118179 2 N s 430 0.118179 16 N s 451 0.109733 17 O s 35 -0.108021 2 N s 157 -0.107659 7 C s 126 0.101704 5 C s Vector 29 Occ=2.000000D+00 E=-6.196476D-01 MO Center= 8.2D-01, -2.0D-01, 3.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.227044 12 N s 219 -0.162770 9 C s 277 -0.155934 11 C s 335 -0.148234 13 O s 307 -0.145520 12 N px 364 -0.145753 14 O s 310 0.144234 12 N s 249 0.141255 10 C px 35 0.138069 2 N s 339 -0.136253 13 O s Vector 30 Occ=2.000000D+00 E=-5.982834D-01 MO Center= 2.8D-01, -1.9D-01, 1.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.283602 9 C s 277 -0.280714 11 C s 35 0.155534 2 N s 250 0.134019 10 C py 393 -0.120181 15 O s 64 -0.116183 3 O s 68 -0.105324 3 O s 223 0.104378 9 C s 273 0.100734 11 C s 215 -0.095609 9 C s Vector 31 Occ=2.000000D+00 E=-5.494734D-01 MO Center= -7.7D-01, 1.5D-01, -1.1D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.303586 7 C s 122 -0.207535 5 C s 422 0.115755 16 N s 157 -0.106643 7 C s 165 0.100710 7 C s 306 -0.100622 12 N s 126 -0.098622 5 C s 219 0.096364 9 C s 125 -0.093213 5 C pz 455 -0.092527 17 O s Vector 32 Occ=2.000000D+00 E=-5.094182D-01 MO Center= -2.9D-01, 1.3D+00, 1.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.202656 16 N s 480 -0.170584 18 O s 484 -0.168000 18 O s 190 -0.145681 8 C s 220 0.145768 9 C px 194 -0.140264 8 C s 395 -0.140562 15 O py 426 0.121418 16 N s 455 -0.121366 17 O s 35 -0.113038 2 N s Vector 33 Occ=2.000000D+00 E=-4.805518D-01 MO Center= 1.2D+00, -4.2D-01, 4.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.233847 12 N s 339 -0.203226 13 O s 335 -0.195816 13 O s 368 -0.188115 14 O s 248 -0.179135 10 C s 364 -0.177816 14 O s 35 -0.157756 2 N s 68 0.146912 3 O s 64 0.136867 3 O s 310 0.125905 12 N s Vector 34 Occ=2.000000D+00 E=-4.517167D-01 MO Center= -1.3D-01, -6.7D-01, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.184115 3 O s 64 0.162727 3 O s 35 -0.159757 2 N s 10 0.147721 1 O s 169 -0.145878 7 C s 6 0.135837 1 O s 368 0.130400 14 O s 484 0.122342 18 O s 364 0.116636 14 O s 307 -0.115222 12 N px Vector 35 Occ=2.000000D+00 E=-4.443085D-01 MO Center= 1.1D+00, 5.3D-01, 5.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 0.152202 12 N py 430 -0.149965 16 N s 309 0.144199 12 N pz 455 0.121949 17 O s 488 0.121435 18 O s 424 -0.120389 16 N py 199 -0.111654 8 C px 431 0.111373 16 N px 451 0.108314 17 O s 221 -0.107657 9 C py Vector 36 Occ=2.000000D+00 E=-4.391211D-01 MO Center= 6.0D-03, 1.6D-01, 1.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 395 0.201729 15 O py 399 0.144347 15 O py 10 0.143305 1 O s 391 0.138795 15 O py 6 0.137915 1 O s 277 -0.124794 11 C s 451 -0.123413 17 O s 221 -0.114903 9 C py 455 -0.111191 17 O s 93 0.107482 4 C s Vector 37 Occ=2.000000D+00 E=-4.213173D-01 MO Center= 4.5D-01, -4.2D-01, 2.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.151486 12 N px 368 -0.137311 14 O s 43 -0.127058 2 N s 169 -0.124527 7 C s 364 -0.118322 14 O s 37 0.110634 2 N py 249 -0.109250 10 C px 10 0.104554 1 O s 367 -0.102010 14 O pz 303 0.100724 12 N px Vector 38 Occ=2.000000D+00 E=-4.167837D-01 MO Center= 8.7D-01, 4.7D-01, 4.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.169425 7 C s 425 -0.168845 16 N pz 309 -0.160842 12 N pz 339 -0.149347 13 O s 337 -0.136891 13 O py 307 0.125618 12 N px 335 -0.124328 13 O s 126 0.110995 5 C s 421 -0.111100 16 N pz 305 -0.106017 12 N pz Vector 39 Occ=2.000000D+00 E=-4.131377D-01 MO Center= -1.2D+00, -1.5D+00, -4.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.271828 2 N pz 34 0.178460 2 N pz 42 0.172712 2 N pz 9 0.138092 1 O pz 67 0.117993 3 O pz 425 -0.113245 16 N pz 13 0.103469 1 O pz 43 -0.095523 2 N s 65 -0.095780 3 O px 5 0.093025 1 O pz Vector 40 Occ=2.000000D+00 E=-4.105985D-01 MO Center= 9.7D-01, 2.9D-01, 5.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 0.182553 12 N pz 368 -0.178884 14 O s 425 -0.175503 16 N pz 339 0.149925 13 O s 364 -0.149043 14 O s 126 0.129412 5 C s 366 0.129311 14 O py 335 0.120355 13 O s 305 0.119720 12 N pz 429 -0.116549 16 N pz Vector 41 Occ=2.000000D+00 E=-4.028228D-01 MO Center= -1.3D+00, 2.1D-02, -3.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 0.186608 18 O s 423 0.185049 16 N px 480 0.156024 18 O s 36 -0.154345 2 N px 68 -0.150655 3 O s 64 -0.125839 3 O s 481 -0.126044 18 O px 419 0.122167 16 N px 192 0.108141 8 C py 483 -0.106925 18 O pz Vector 42 Occ=2.000000D+00 E=-3.972809D-01 MO Center= 1.4D+00, -2.4D-01, 4.6D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 0.203889 12 N py 339 -0.152492 13 O s 93 -0.140354 4 C s 304 0.133370 12 N py 367 0.132214 14 O pz 335 -0.120932 13 O s 336 -0.119485 13 O px 368 0.116140 14 O s 535 0.113927 22 H s 338 0.112778 13 O pz Vector 43 Occ=2.000000D+00 E=-3.894918D-01 MO Center= -1.4D+00, -6.4D-01, -3.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.181521 1 O s 68 -0.178791 3 O s 36 -0.168625 2 N px 484 -0.167251 18 O s 8 -0.147610 1 O py 423 -0.147823 16 N px 65 0.145226 3 O px 481 0.136920 18 O px 6 0.134483 1 O s 64 -0.134280 3 O s Vector 44 Occ=2.000000D+00 E=-3.689726D-01 MO Center= -5.2D-01, 6.5D-01, -1.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.149970 15 O px 397 0.136847 15 O s 481 -0.137187 18 O px 484 0.125619 18 O s 393 0.121075 15 O s 124 0.118245 5 C py 398 0.116990 15 O px 430 0.112866 16 N s 10 0.106740 1 O s 390 0.105078 15 O px Vector 45 Occ=2.000000D+00 E=-3.447734D-01 MO Center= -2.9D-01, -2.9D-01, -5.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 -0.140326 10 C py 162 0.135766 7 C px 123 0.133554 5 C px 279 0.116762 11 C py 278 0.113010 11 C px 147 -0.102238 6 H s 246 -0.099616 10 C py 158 0.097355 7 C px 119 0.093963 5 C px 515 0.093721 20 H s Vector 46 Occ=2.000000D+00 E=-3.307140D-01 MO Center= 2.2D-02, 1.4D-01, -3.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 -0.137979 11 C py 250 0.125884 10 C py 125 -0.113464 5 C pz 222 -0.111805 9 C pz 169 0.107674 7 C s 525 -0.107911 21 H s 164 0.102449 7 C pz 396 -0.101660 15 O pz 535 0.100348 22 H s 275 -0.098659 11 C py Vector 47 Occ=2.000000D+00 E=-3.212803D-01 MO Center= 2.3D-01, 6.6D-01, -8.0D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.222590 15 O pz 400 0.189671 15 O pz 392 0.152499 15 O pz 222 0.125283 9 C pz 279 -0.104471 11 C py 163 -0.103454 7 C py 221 -0.094094 9 C py 525 -0.090772 21 H s 230 0.088798 9 C pz 535 0.088674 22 H s Vector 48 Occ=2.000000D+00 E=-3.129533D-01 MO Center= -1.5D-01, 9.6D-01, -5.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.222212 15 O px 398 0.181700 15 O px 390 0.154104 15 O px 397 0.145899 15 O s 505 0.145429 19 H s 164 -0.131152 7 C pz 222 -0.115960 9 C pz 163 -0.108385 7 C py 125 0.107769 5 C pz 504 0.108035 19 H s Vector 49 Occ=2.000000D+00 E=-2.889692D-01 MO Center= -5.4D-01, 2.6D-01, -9.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.196035 7 C s 125 0.192047 5 C pz 164 -0.166126 7 C pz 515 0.155250 20 H s 430 -0.131667 16 N s 121 0.128244 5 C pz 162 0.126889 7 C px 396 -0.127327 15 O pz 168 -0.117375 7 C pz 160 -0.112657 7 C pz Vector 50 Occ=2.000000D+00 E=-2.681693D-01 MO Center= -9.1D-01, 6.0D-02, -1.3D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.194014 7 C py 525 0.168047 21 H s 124 -0.155295 5 C py 167 0.143372 7 C py 159 0.139919 7 C py 505 -0.134586 19 H s 128 -0.133697 5 C py 524 0.121090 21 H s 394 0.115474 15 O px 120 -0.104011 5 C py Vector 51 Occ=2.000000D+00 E=-2.531280D-01 MO Center= -8.2D-01, 1.6D-01, -9.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.195406 5 C px 162 -0.161798 7 C px 127 0.153270 5 C px 147 -0.146350 6 H s 515 -0.142696 20 H s 119 0.133940 5 C px 158 -0.116421 7 C px 166 -0.116005 7 C px 126 0.114000 5 C s 146 -0.111667 6 H s Vector 52 Occ=2.000000D+00 E=-2.328198D-01 MO Center= 8.7D-01, -3.7D-01, 3.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.194178 11 C pz 169 -0.165168 7 C s 251 0.162177 10 C pz 396 -0.147961 15 O pz 284 0.138505 11 C pz 400 -0.137118 15 O pz 255 0.130387 10 C pz 276 0.128060 11 C pz 96 0.109149 4 C pz 247 0.106512 10 C pz Vector 53 Occ=2.000000D+00 E=-2.129259D-01 MO Center= 1.5D+00, 3.9D-01, 6.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.217735 13 O px 340 0.192030 13 O px 365 0.191167 14 O px 369 0.173195 14 O px 332 0.153490 13 O px 361 0.134910 14 O px 430 0.121351 16 N s 453 0.116659 17 O py 452 -0.110832 17 O px 456 -0.104569 17 O px Vector 54 Occ=2.000000D+00 E=-2.073585D-01 MO Center= 3.1D+00, -8.6D-02, 1.1D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.336030 10 C px 314 -0.250378 12 N s 338 -0.245103 13 O pz 342 -0.227450 13 O pz 366 0.195184 14 O py 367 0.195703 14 O pz 337 -0.189152 13 O py 371 0.183440 14 O pz 370 0.175092 14 O py 334 -0.168875 13 O pz Vector 55 Occ=2.000000D+00 E=-1.985652D-01 MO Center= -1.4D+00, 2.5D+00, 1.5D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.260580 17 O pz 430 0.255004 16 N s 458 0.243941 17 O pz 483 -0.201084 18 O pz 482 0.184959 18 O py 450 0.180245 17 O pz 487 -0.180317 18 O pz 452 -0.174962 17 O px 486 0.171480 18 O py 456 -0.168234 17 O px Vector 56 Occ=2.000000D+00 E=-1.973602D-01 MO Center= -1.3D+00, -1.9D+00, -4.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 -0.247793 3 O py 70 -0.233354 3 O py 43 0.227129 2 N s 8 -0.197345 1 O py 62 -0.174244 3 O py 12 -0.173223 1 O py 7 -0.151208 1 O px 11 -0.149609 1 O px 4 -0.140236 1 O py 103 0.118259 4 C py Vector 57 Occ=2.000000D+00 E=-1.970631D-01 MO Center= -1.8D-01, 9.6D-01, 3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.170344 16 N s 453 0.153118 17 O py 457 0.139646 17 O py 454 -0.138672 17 O pz 365 -0.137856 14 O px 458 -0.132778 17 O pz 369 -0.129645 14 O px 483 0.128604 18 O pz 169 0.126679 7 C s 487 0.122420 18 O pz Vector 58 Occ=2.000000D+00 E=-1.936249D-01 MO Center= -1.0D+00, -2.6D+00, -4.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.275409 3 O pz 9 0.265460 1 O pz 71 -0.253548 3 O pz 13 0.243487 1 O pz 63 -0.189732 3 O pz 5 0.182804 1 O pz 7 -0.117524 1 O px 43 0.114564 2 N s 11 -0.108451 1 O px 65 0.103150 3 O px Vector 59 Occ=2.000000D+00 E=-1.874506D-01 MO Center= 1.9D+00, -6.2D-02, 7.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 0.226696 14 O px 369 0.221095 14 O px 338 -0.189992 13 O pz 342 -0.170471 13 O pz 340 -0.158951 13 O px 361 0.156244 14 O px 336 -0.152450 13 O px 366 0.137693 14 O py 334 -0.132448 13 O pz 337 0.129299 13 O py Vector 60 Occ=2.000000D+00 E=-1.775716D-01 MO Center= -9.8D-01, 1.8D+00, 1.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.280712 18 O py 486 0.266640 18 O py 452 0.237521 17 O px 456 0.218508 17 O px 478 0.195154 18 O py 488 -0.173104 18 O s 448 0.164945 17 O px 431 -0.150656 16 N px 132 -0.139804 5 C py 430 0.112703 16 N s Vector 61 Occ=2.000000D+00 E=-1.732069D-01 MO Center= -1.3D+00, -2.8D+00, -4.8D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.297429 3 O py 70 0.284615 3 O py 7 -0.263576 1 O px 11 -0.239760 1 O px 62 0.206619 3 O py 3 -0.184890 1 O px 72 0.182249 3 O s 44 0.174421 2 N px 14 -0.139903 1 O s 12 -0.124157 1 O py Vector 62 Occ=2.000000D+00 E=-1.549597D-01 MO Center= -3.0D-01, 7.4D-01, 1.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.198580 8 C pz 396 -0.185842 15 O pz 400 -0.181485 15 O pz 197 0.167768 8 C pz 201 0.145373 8 C pz 189 0.130638 8 C pz 392 -0.127451 15 O pz 96 -0.125623 4 C pz 222 0.124395 9 C pz 483 -0.123049 18 O pz Vector 63 Occ=2.000000D+00 E=-1.000535D-01 MO Center= -6.3D-02, -1.2D-01, -1.3D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.203507 10 C pz 255 0.194443 10 C pz 100 -0.192469 4 C pz 96 -0.181556 4 C pz 197 -0.157846 8 C pz 193 -0.152874 8 C pz 247 0.133017 10 C pz 92 -0.118939 4 C pz 487 0.112610 18 O pz 483 0.109651 18 O pz Vector 64 Occ=0.000000D+00 E= 1.020543D-02 MO Center= -5.7D-01, -4.8D-01, -7.3D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 288 -0.217082 11 C pz 42 0.212600 2 N pz 507 0.207793 19 H s 314 0.204149 12 N s 284 -0.197576 11 C pz 226 0.191891 9 C pz 38 0.189348 2 N pz 429 -0.179454 16 N pz 280 -0.169020 11 C pz 71 -0.164438 3 O pz Vector 65 Occ=0.000000D+00 E= 2.022773D-02 MO Center= 1.8D+00, 7.8D-03, 7.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 313 0.257088 12 N pz 317 0.231501 12 N pz 199 0.222479 8 C px 312 0.221941 12 N py 131 -0.219718 5 C px 537 0.216364 22 H s 309 0.211170 12 N pz 149 -0.200763 6 H s 308 0.197170 12 N py 133 0.196091 5 C pz Vector 66 Occ=0.000000D+00 E= 6.572917D-02 MO Center= -8.7D-02, -3.5D-02, -1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 2.090013 7 C s 130 -0.624892 5 C s 527 -0.581059 21 H s 507 -0.541178 19 H s 259 -0.371280 10 C pz 149 0.352226 6 H s 133 0.315722 5 C pz 433 -0.307902 16 N pz 165 0.302571 7 C s 131 0.280805 5 C px Vector 67 Occ=0.000000D+00 E= 8.971126D-02 MO Center= -5.6D-01, 8.2D-03, -2.6D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.140038 7 C s 133 4.705065 5 C pz 130 -4.351764 5 C s 517 -2.510535 20 H s 102 2.067343 4 C px 172 2.056113 7 C pz 199 1.918031 8 C px 43 1.647168 2 N s 430 1.624768 16 N s 131 -1.550546 5 C px Vector 68 Occ=0.000000D+00 E= 1.077524D-01 MO Center= -1.2D-01, 6.0D-01, -1.5D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.744302 7 C s 130 -4.098678 5 C s 537 2.520122 22 H s 133 2.271857 5 C pz 149 2.111924 6 H s 200 1.979224 8 C py 257 1.892907 10 C px 547 1.841126 23 H s 314 -1.783716 12 N s 131 1.667506 5 C px Vector 69 Occ=0.000000D+00 E= 1.115577D-01 MO Center= 8.0D-01, -3.2D-01, 8.0D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.636054 22 H s 287 4.806076 11 C py 229 2.992556 9 C py 286 -2.519475 11 C px 103 -2.494261 4 C py 547 -2.286529 23 H s 43 -2.040968 2 N s 131 -1.848205 5 C px 132 1.842831 5 C py 527 -1.846326 21 H s Vector 70 Occ=0.000000D+00 E= 1.154231D-01 MO Center= -1.7D+00, 1.3D-02, -1.1D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.547085 6 H s 169 3.574790 7 C s 130 -3.035173 5 C s 517 -2.864159 20 H s 131 2.753868 5 C px 430 1.991759 16 N s 507 1.764645 19 H s 256 -1.577152 10 C s 198 -1.370612 8 C s 201 1.318062 8 C pz Vector 71 Occ=0.000000D+00 E= 1.296653D-01 MO Center= -4.8D-01, -4.0D-01, -3.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 1.844547 16 N s 43 1.737325 2 N s 527 1.687745 21 H s 104 1.405027 4 C pz 199 1.359776 8 C px 517 -1.354967 20 H s 130 -1.224865 5 C s 103 1.025904 4 C py 169 1.016766 7 C s 170 0.871527 7 C px Vector 72 Occ=0.000000D+00 E= 1.331282D-01 MO Center= -4.9D-01, -3.5D-01, -1.3D+00, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 527 4.654121 21 H s 537 4.245500 22 H s 131 -3.846035 5 C px 517 -3.595841 20 H s 149 -2.663165 6 H s 43 2.605627 2 N s 170 2.144456 7 C px 286 -2.084311 11 C px 287 1.942835 11 C py 430 1.948927 16 N s Vector 73 Occ=0.000000D+00 E= 1.336593D-01 MO Center= -1.1D+00, 4.0D-01, -1.8D+00, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 5.182381 19 H s 517 -2.739999 20 H s 131 -2.658315 5 C px 149 -2.594587 6 H s 547 2.311065 23 H s 527 -1.821347 21 H s 171 1.687273 7 C py 200 -1.552874 8 C py 170 1.523120 7 C px 229 -1.276513 9 C py Vector 74 Occ=0.000000D+00 E= 1.510009D-01 MO Center= 1.0D+00, -2.9D-01, 2.1D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.345998 10 C px 314 -7.246731 12 N s 102 6.610234 4 C px 199 6.502969 8 C px 43 5.733844 2 N s 430 5.413659 16 N s 169 5.082368 7 C s 103 4.677997 4 C py 200 -3.516543 8 C py 259 3.430958 10 C pz Vector 75 Occ=0.000000D+00 E= 1.585067D-01 MO Center= -8.6D-01, 3.9D-01, 9.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.945723 16 N s 130 -6.387608 5 C s 43 6.189799 2 N s 169 5.645536 7 C s 199 3.815851 8 C px 102 3.625799 4 C px 256 -3.232641 10 C s 101 -3.110799 4 C s 149 3.040397 6 H s 133 3.024661 5 C pz Vector 76 Occ=0.000000D+00 E= 1.623093D-01 MO Center= -4.9D-01, -5.0D-02, -2.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.757341 7 C s 133 13.264974 5 C pz 130 -12.432253 5 C s 172 8.673558 7 C pz 199 7.174310 8 C px 102 6.955385 4 C px 430 5.984923 16 N s 131 -5.511195 5 C px 43 4.777137 2 N s 149 -4.759372 6 H s Vector 77 Occ=0.000000D+00 E= 1.703460D-01 MO Center= 1.5D-03, -1.8D-02, -9.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 5.333079 5 C py 169 -4.095956 7 C s 171 -3.635292 7 C py 527 2.806463 21 H s 314 -2.747283 12 N s 130 2.303306 5 C s 14 2.011326 1 O s 257 1.951424 10 C px 432 1.851104 16 N py 43 -1.813253 2 N s Vector 78 Occ=0.000000D+00 E= 1.736981D-01 MO Center= -8.2D-01, 4.2D-02, -4.4D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.121040 8 C py 430 -6.448649 16 N s 103 6.071792 4 C py 43 5.167797 2 N s 527 -4.095576 21 H s 507 3.921511 19 H s 132 -3.518617 5 C py 199 -3.129622 8 C px 171 2.849661 7 C py 537 2.810911 22 H s Vector 79 Occ=0.000000D+00 E= 1.844510D-01 MO Center= -1.3D-01, -1.3D-01, -6.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.617032 7 C s 133 5.178119 5 C pz 130 -4.975699 5 C s 102 3.291520 4 C px 507 -2.685484 19 H s 171 -2.603835 7 C py 259 -2.291904 10 C pz 132 1.950805 5 C py 229 -1.942657 9 C py 230 1.934280 9 C pz Vector 80 Occ=0.000000D+00 E= 1.864738D-01 MO Center= 8.1D-01, 1.2D-01, 6.2D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.313037 7 C s 130 -5.730951 5 C s 430 4.892801 16 N s 199 4.017365 8 C px 537 3.378674 22 H s 256 -3.350771 10 C s 43 3.282281 2 N s 198 -3.137101 8 C s 343 3.134573 13 O s 229 3.108647 9 C py Vector 81 Occ=0.000000D+00 E= 1.989788D-01 MO Center= 9.4D-01, 1.1D-01, 2.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.301653 7 C s 287 -5.237469 11 C py 133 4.329442 5 C pz 43 4.180424 2 N s 537 -4.149316 22 H s 132 -3.950301 5 C py 229 -3.959776 9 C py 103 3.658153 4 C py 199 3.664689 8 C px 102 3.353562 4 C px Vector 82 Occ=0.000000D+00 E= 2.016099D-01 MO Center= 5.2D-02, 3.8D-01, 1.2D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.195111 2 N s 314 4.714720 12 N s 132 4.529322 5 C py 169 -3.482167 7 C s 228 3.473201 9 C px 230 3.143052 9 C pz 257 -3.106601 10 C px 229 3.068492 9 C py 201 -2.846478 8 C pz 102 2.408442 4 C px Vector 83 Occ=0.000000D+00 E= 2.067889D-01 MO Center= -6.6D-02, -2.1D-01, -2.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.365138 7 C s 314 5.381126 12 N s 257 -5.282902 10 C px 43 4.687316 2 N s 133 4.151272 5 C pz 287 -3.868790 11 C py 286 3.846986 11 C px 537 -3.599718 22 H s 259 -3.523289 10 C pz 230 3.090038 9 C pz Vector 84 Occ=0.000000D+00 E= 2.082150D-01 MO Center= -1.9D-01, -5.9D-01, -1.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.261929 7 C s 314 8.744665 12 N s 257 -7.289280 10 C px 133 5.189745 5 C pz 130 -4.703944 5 C s 228 4.041707 9 C px 372 -3.144567 14 O s 517 -3.127423 20 H s 131 -2.937950 5 C px 14 2.809654 1 O s Vector 85 Occ=0.000000D+00 E= 2.148575D-01 MO Center= 8.6D-01, -9.2D-01, -1.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.239110 7 C s 287 6.566437 11 C py 537 5.836923 22 H s 199 5.164833 8 C px 130 -5.048053 5 C s 286 -4.667680 11 C px 133 4.315427 5 C pz 430 3.715126 16 N s 103 -3.645633 4 C py 372 -3.591994 14 O s Vector 86 Occ=0.000000D+00 E= 2.182545D-01 MO Center= -8.4D-01, -7.5D-01, -7.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.650635 7 C s 286 -4.080145 11 C px 133 4.000526 5 C pz 149 -3.385875 6 H s 527 -2.717261 21 H s 372 -2.590616 14 O s 259 -2.514816 10 C pz 102 2.343715 4 C px 131 -2.346539 5 C px 287 2.347980 11 C py Vector 87 Occ=0.000000D+00 E= 2.247943D-01 MO Center= -1.3D+00, 3.7D-01, -6.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.922794 7 C s 130 -10.991709 5 C s 131 6.898171 5 C px 149 6.063640 6 H s 201 5.042468 8 C pz 172 4.924235 7 C pz 104 4.445470 4 C pz 198 -4.171994 8 C s 101 -4.086150 4 C s 227 -3.654409 9 C s Vector 88 Occ=0.000000D+00 E= 2.267381D-01 MO Center= -1.8D-01, 3.2D-02, -3.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.846948 7 C s 537 4.635406 22 H s 286 -4.317940 11 C px 43 -4.294884 2 N s 430 -4.165332 16 N s 133 3.888923 5 C pz 130 -3.476697 5 C s 172 3.476047 7 C pz 257 3.467093 10 C px 507 3.342808 19 H s Vector 89 Occ=0.000000D+00 E= 2.376152D-01 MO Center= 3.4D-01, -2.6D-03, 4.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 259 7.074019 10 C pz 229 -6.786235 9 C py 169 6.634413 7 C s 314 -6.397019 12 N s 102 5.531344 4 C px 103 5.293420 4 C py 200 5.112640 8 C py 43 5.075137 2 N s 372 5.031538 14 O s 257 4.310588 10 C px Vector 90 Occ=0.000000D+00 E= 2.405552D-01 MO Center= 3.2D-01, -4.2D-01, 1.8D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 201 6.267912 8 C pz 230 -5.482210 9 C pz 200 -4.949760 8 C py 169 -4.687774 7 C s 488 3.566036 18 O s 372 -3.519570 14 O s 104 -3.321403 4 C pz 343 3.267087 13 O s 537 -3.280545 22 H s 259 2.854211 10 C pz Vector 91 Occ=0.000000D+00 E= 2.465144D-01 MO Center= -8.9D-01, 2.7D-01, -1.8D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 8.953812 5 C px 169 8.772382 7 C s 430 -7.847554 16 N s 517 7.798918 20 H s 170 -7.054309 7 C px 507 -6.832110 19 H s 200 6.227852 8 C py 43 -5.786566 2 N s 133 4.621500 5 C pz 103 -3.428127 4 C py Vector 92 Occ=0.000000D+00 E= 2.480900D-01 MO Center= 5.9D-01, 1.0D-01, -2.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.760977 2 N s 314 6.063661 12 N s 343 -5.359073 13 O s 72 -4.864139 3 O s 287 -4.847263 11 C py 229 -4.739741 9 C py 169 4.629534 7 C s 103 3.943512 4 C py 102 3.917563 4 C px 130 -3.324474 5 C s Vector 93 Occ=0.000000D+00 E= 2.511531D-01 MO Center= -6.6D-01, -5.9D-02, -7.8D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.356317 7 C s 130 -7.412449 5 C s 430 -7.245534 16 N s 133 7.027327 5 C pz 43 6.738354 2 N s 200 6.770222 8 C py 527 6.406080 21 H s 14 -5.751082 1 O s 229 -5.472241 9 C py 488 5.232763 18 O s Vector 94 Occ=0.000000D+00 E= 2.524359D-01 MO Center= -1.2D-01, 1.0D+00, -2.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 8.341262 8 C px 430 7.608593 16 N s 229 6.001237 9 C py 169 5.736691 7 C s 131 -5.468251 5 C px 170 5.324023 7 C px 517 -5.141724 20 H s 200 -5.087920 8 C py 527 4.690699 21 H s 287 4.661058 11 C py Vector 95 Occ=0.000000D+00 E= 2.566458D-01 MO Center= -1.4D-01, -2.6D-01, -1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.944288 7 C s 133 11.434206 5 C pz 257 10.168215 10 C px 314 -8.000517 12 N s 288 5.624072 11 C pz 130 -5.487073 5 C s 199 5.277533 8 C px 149 5.248357 6 H s 102 5.122415 4 C px 104 -4.867880 4 C pz Vector 96 Occ=0.000000D+00 E= 2.593356D-01 MO Center= 6.6D-02, 6.4D-01, -5.6D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.328100 12 N s 257 -10.670312 10 C px 228 8.191762 9 C px 430 6.291588 16 N s 459 -6.246000 17 O s 169 6.048862 7 C s 131 5.731881 5 C px 43 -5.575604 2 N s 507 4.961451 19 H s 286 4.882879 11 C px Vector 97 Occ=0.000000D+00 E= 2.614246D-01 MO Center= 3.5D-01, -2.4D-01, -2.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 -7.298519 9 C px 199 6.771884 8 C px 431 -5.471182 16 N px 537 -5.411086 22 H s 200 -5.255931 8 C py 488 -5.231962 18 O s 459 4.654833 17 O s 257 3.814994 10 C px 314 3.092886 12 N s 103 -3.075162 4 C py Vector 98 Occ=0.000000D+00 E= 2.706355D-01 MO Center= -4.0D-01, -3.8D-01, -2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 27.343195 7 C s 130 -11.787008 5 C s 133 9.006310 5 C pz 172 8.594949 7 C pz 286 7.420746 11 C px 228 6.073198 9 C px 257 -5.388083 10 C px 287 5.043178 11 C py 103 -4.811194 4 C py 198 -4.731169 8 C s Vector 99 Occ=0.000000D+00 E= 2.809666D-01 MO Center= -7.1D-01, 1.3D-01, -1.2D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.314537 16 N s 43 -11.644862 2 N s 200 -11.304776 8 C py 103 -10.495139 4 C py 199 7.796909 8 C px 14 5.752127 1 O s 132 4.996245 5 C py 488 -4.576509 18 O s 169 4.235440 7 C s 45 3.794338 2 N py Vector 100 Occ=0.000000D+00 E= 2.860647D-01 MO Center= -6.6D-01, 1.2D-02, -4.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.727681 2 N s 430 8.295200 16 N s 169 -6.329122 7 C s 131 5.957088 5 C px 200 -5.574359 8 C py 149 5.342448 6 H s 459 -4.339749 17 O s 132 4.152116 5 C py 517 4.120588 20 H s 256 -3.979910 10 C s Vector 101 Occ=0.000000D+00 E= 2.891641D-01 MO Center= -7.3D-01, 1.6D-01, -3.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 32.632228 7 C s 133 17.845170 5 C pz 430 15.049421 16 N s 130 -12.537247 5 C s 172 8.600104 7 C pz 199 8.559647 8 C px 459 -8.514301 17 O s 14 -5.728293 1 O s 44 5.675155 2 N px 72 5.543330 3 O s Vector 102 Occ=0.000000D+00 E= 2.927162D-01 MO Center= 4.2D-01, -4.0D-01, 5.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 29.181571 7 C s 257 23.400771 10 C px 43 22.850312 2 N s 102 18.599084 4 C px 314 -18.079328 12 N s 130 -13.705046 5 C s 103 13.027452 4 C py 199 12.771866 8 C px 430 11.049326 16 N s 133 10.188985 5 C pz Vector 103 Occ=0.000000D+00 E= 2.955987D-01 MO Center= -1.3D-01, -7.7D-01, -6.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.571131 2 N s 103 9.948763 4 C py 257 -8.790518 10 C px 286 8.813443 11 C px 132 -8.522938 5 C py 14 -7.575124 1 O s 314 7.257348 12 N s 44 6.088308 2 N px 200 5.079570 8 C py 228 5.031380 9 C px Vector 104 Occ=0.000000D+00 E= 2.956965D-01 MO Center= -6.8D-01, -1.4D-02, -5.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.491787 7 C s 130 -15.567469 5 C s 43 10.682159 2 N s 133 10.170188 5 C pz 430 9.452704 16 N s 102 8.301551 4 C px 199 8.336478 8 C px 314 7.726053 12 N s 101 -6.524298 4 C s 488 -6.158868 18 O s Vector 105 Occ=0.000000D+00 E= 2.989116D-01 MO Center= -1.6D-01, 1.4D-01, -4.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.924709 7 C s 314 13.720073 12 N s 133 13.510499 5 C pz 130 -9.704218 5 C s 257 -9.050008 10 C px 259 -7.443261 10 C pz 104 -6.168186 4 C pz 230 5.475974 9 C pz 288 5.117512 11 C pz 200 4.678780 8 C py Vector 106 Occ=0.000000D+00 E= 3.020050D-01 MO Center= -4.1D-01, -1.1D+00, -4.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.301148 7 C s 133 12.769572 5 C pz 430 -8.906992 16 N s 44 -7.464792 2 N px 130 -6.668673 5 C s 200 6.234540 8 C py 72 -6.115907 3 O s 259 -5.361477 10 C pz 14 5.067541 1 O s 102 4.835304 4 C px Vector 107 Occ=0.000000D+00 E= 3.114646D-01 MO Center= 6.3D-01, -1.4D-01, 2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 14.640141 12 N s 430 -14.419745 16 N s 257 -11.463102 10 C px 199 -9.314601 8 C px 200 8.973202 8 C py 43 -7.806187 2 N s 229 -6.764024 9 C py 488 6.361595 18 O s 103 -6.058450 4 C py 259 -5.304877 10 C pz Vector 108 Occ=0.000000D+00 E= 3.160235D-01 MO Center= 9.4D-01, -4.8D-01, -5.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.471741 10 C px 43 5.057443 2 N s 430 -4.721315 16 N s 314 -4.145406 12 N s 103 3.826390 4 C py 286 -3.831310 11 C px 537 3.224856 22 H s 169 -3.047136 7 C s 488 2.559552 18 O s 229 2.149188 9 C py Vector 109 Occ=0.000000D+00 E= 3.235565D-01 MO Center= -5.7D-01, 4.1D-01, -4.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.124814 2 N s 430 10.889564 16 N s 102 9.296184 4 C px 459 -7.761169 17 O s 131 -6.956288 5 C px 431 6.123547 16 N px 72 -5.887036 3 O s 169 5.843451 7 C s 103 5.469381 4 C py 104 5.384304 4 C pz Vector 110 Occ=0.000000D+00 E= 3.270433D-01 MO Center= -7.0D-01, 3.5D-01, -3.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.713330 16 N s 200 -13.199937 8 C py 132 9.876884 5 C py 103 -7.755650 4 C py 459 -7.471302 17 O s 199 6.759059 8 C px 43 -5.745029 2 N s 169 5.488311 7 C s 258 -4.568544 10 C py 432 4.150025 16 N py Vector 111 Occ=0.000000D+00 E= 3.321665D-01 MO Center= -6.8D-02, 1.4D-01, -3.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 25.089675 7 C s 43 15.731445 2 N s 130 -14.542375 5 C s 133 12.555797 5 C pz 102 8.552219 4 C px 199 7.930161 8 C px 172 7.205148 7 C pz 314 6.572592 12 N s 256 -6.242350 10 C s 101 -6.031492 4 C s Vector 112 Occ=0.000000D+00 E= 3.385337D-01 MO Center= -3.9D-01, -2.2D-01, -2.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.932626 7 C s 430 16.166102 16 N s 133 10.767666 5 C pz 199 10.613411 8 C px 130 -10.262615 5 C s 132 -7.638029 5 C py 172 6.222751 7 C pz 43 -4.545150 2 N s 431 -4.529421 16 N px 488 -4.481078 18 O s Vector 113 Occ=0.000000D+00 E= 3.448745D-01 MO Center= -5.8D-01, 4.9D-01, -4.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 12.218509 16 N s 169 5.633421 7 C s 133 4.878924 5 C pz 194 -4.133158 8 C s 200 -3.773418 8 C py 104 -3.661269 4 C pz 103 -3.552369 4 C py 43 -3.189041 2 N s 459 -2.814304 17 O s 201 -2.719179 8 C pz Vector 114 Occ=0.000000D+00 E= 3.548723D-01 MO Center= 2.5D-01, -8.6D-02, 3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.380830 2 N s 169 11.183779 7 C s 130 -5.875661 5 C s 314 -5.122829 12 N s 133 4.852624 5 C pz 103 3.916961 4 C py 14 -3.653587 1 O s 286 3.484348 11 C px 200 3.424652 8 C py 316 3.252294 12 N py Vector 115 Occ=0.000000D+00 E= 3.559270D-01 MO Center= 9.3D-01, 1.6D-01, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.301644 7 C s 133 10.758214 5 C pz 316 -8.766671 12 N py 130 -7.235901 5 C s 228 7.076595 9 C px 102 6.466970 4 C px 343 5.655305 13 O s 372 -5.460147 14 O s 259 -4.571038 10 C pz 200 4.493362 8 C py Vector 116 Occ=0.000000D+00 E= 3.611455D-01 MO Center= -2.6D-01, 4.3D-02, 3.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 431 6.268338 16 N px 488 5.763521 18 O s 314 -5.231759 12 N s 459 -5.141966 17 O s 132 5.102794 5 C py 228 4.578034 9 C px 286 4.360264 11 C px 104 -4.273515 4 C pz 432 4.081999 16 N py 133 3.880555 5 C pz Vector 117 Occ=0.000000D+00 E= 3.649912D-01 MO Center= -4.1D-02, -3.8D-01, 3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 12.529909 10 C px 287 -8.206047 11 C py 199 7.510647 8 C px 228 -6.991515 9 C px 430 6.162501 16 N s 200 -5.629734 8 C py 286 -5.466523 11 C px 149 4.873532 6 H s 102 4.846348 4 C px 131 4.612287 5 C px Vector 118 Occ=0.000000D+00 E= 3.684805D-01 MO Center= 2.8D-02, -3.7D-01, -4.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.812315 16 N s 132 -12.517744 5 C py 287 8.782129 11 C py 488 -8.491345 18 O s 169 8.055062 7 C s 199 7.977630 8 C px 44 7.619541 2 N px 72 6.415604 3 O s 43 -6.272858 2 N s 431 -6.302501 16 N px Vector 119 Occ=0.000000D+00 E= 3.759084D-01 MO Center= -6.1D-01, 9.3D-02, -1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.232932 2 N s 103 8.951368 4 C py 229 -8.310629 9 C py 258 6.761709 10 C py 287 -5.662558 11 C py 104 5.593186 4 C pz 102 4.896075 4 C px 230 -4.800186 9 C pz 430 4.387174 16 N s 133 -4.242014 5 C pz Vector 120 Occ=0.000000D+00 E= 3.822418D-01 MO Center= -3.4D-01, -3.8D-01, 1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.104766 7 C s 102 7.460916 4 C px 43 6.098677 2 N s 201 5.885712 8 C pz 257 5.651321 10 C px 430 -5.651638 16 N s 286 -5.275146 11 C px 44 -4.411153 2 N px 130 -3.851272 5 C s 72 -3.606142 3 O s Vector 121 Occ=0.000000D+00 E= 3.843847D-01 MO Center= -2.1D-01, 1.1D-01, -2.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.935171 7 C s 257 6.792565 10 C px 200 6.141880 8 C py 104 5.920440 4 C pz 229 -5.202141 9 C py 430 -5.058799 16 N s 288 -4.040442 11 C pz 43 -3.990643 2 N s 286 -3.967836 11 C px 259 3.735168 10 C pz Vector 122 Occ=0.000000D+00 E= 3.883428D-01 MO Center= 7.5D-01, -3.9D-01, 3.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 11.883269 12 N s 169 11.224930 7 C s 130 -10.375711 5 C s 102 9.983273 4 C px 286 -9.679784 11 C px 44 -9.337707 2 N px 43 8.637440 2 N s 132 8.675750 5 C py 72 -7.317303 3 O s 537 6.897814 22 H s Vector 123 Occ=0.000000D+00 E= 3.940640D-01 MO Center= -1.5D-01, 1.6D-01, 7.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 7.155150 5 C px 317 -5.118407 12 N pz 430 4.539360 16 N s 149 4.149001 6 H s 257 -3.744213 10 C px 228 3.422791 9 C px 314 3.402132 12 N s 343 -3.378343 13 O s 102 -3.255029 4 C px 256 -3.066908 10 C s Vector 124 Occ=0.000000D+00 E= 4.029736D-01 MO Center= 8.8D-02, -5.6D-01, -3.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.875789 7 C s 314 7.437803 12 N s 257 -6.950435 10 C px 132 -6.717943 5 C py 133 6.335087 5 C pz 130 -5.902845 5 C s 287 -5.135303 11 C py 430 4.576105 16 N s 200 3.808766 8 C py 286 3.547561 11 C px Vector 125 Occ=0.000000D+00 E= 4.047761D-01 MO Center= -4.6D-01, -1.5D-01, 2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 9.372212 5 C px 44 6.167304 2 N px 102 -5.482408 4 C px 72 5.119712 3 O s 259 5.143838 10 C pz 230 -4.294798 9 C pz 43 -4.227224 2 N s 149 3.920569 6 H s 170 -3.606257 7 C px 169 3.468688 7 C s Vector 126 Occ=0.000000D+00 E= 4.085303D-01 MO Center= -4.9D-02, 9.4D-01, 1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.923083 2 N s 132 7.589707 5 C py 316 7.108085 12 N py 169 6.977848 7 C s 314 6.785255 12 N s 200 -6.667807 8 C py 229 6.401672 9 C py 431 -6.354379 16 N px 286 6.021344 11 C px 343 -5.915981 13 O s Vector 127 Occ=0.000000D+00 E= 4.114850D-01 MO Center= 4.8D-01, 9.7D-01, 2.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.489621 7 C s 133 8.974278 5 C pz 314 -5.823831 12 N s 229 -5.773461 9 C py 104 -5.571090 4 C pz 430 -4.934091 16 N s 201 -4.557401 8 C pz 230 3.851754 9 C pz 200 3.735556 8 C py 130 -3.658395 5 C s Vector 128 Occ=0.000000D+00 E= 4.130885D-01 MO Center= -6.8D-01, 4.5D-01, -2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.941161 7 C s 286 5.088589 11 C px 488 4.510092 18 O s 546 4.381372 23 H s 102 -4.139982 4 C px 132 -3.477280 5 C py 401 -3.355822 15 O s 43 -3.302550 2 N s 228 2.997162 9 C px 257 -2.835230 10 C px Vector 129 Occ=0.000000D+00 E= 4.171413D-01 MO Center= 6.6D-01, -3.9D-01, 5.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.677481 7 C s 46 5.511104 2 N pz 228 4.689424 9 C px 103 4.300977 4 C py 316 4.203792 12 N py 431 4.197293 16 N px 72 4.164654 3 O s 199 -4.140092 8 C px 132 -3.972725 5 C py 45 -3.509092 2 N py Vector 130 Occ=0.000000D+00 E= 4.226680D-01 MO Center= 6.3D-02, -9.0D-04, -1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 30.446693 7 C s 130 -13.430368 5 C s 286 9.198792 11 C px 430 8.391517 16 N s 172 7.151074 7 C pz 199 6.731298 8 C px 259 -6.576493 10 C pz 256 -5.335472 10 C s 101 -5.305768 4 C s 131 5.298366 5 C px Vector 131 Occ=0.000000D+00 E= 4.273638D-01 MO Center= 3.8D-02, 6.0D-01, 2.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 11.010759 5 C py 169 -10.423098 7 C s 130 8.748981 5 C s 432 7.315436 16 N py 200 -7.099616 8 C py 430 -6.681047 16 N s 102 -6.127752 4 C px 103 -5.672438 4 C py 133 -4.887540 5 C pz 459 -4.409269 17 O s Vector 132 Occ=0.000000D+00 E= 4.309846D-01 MO Center= -1.7D-01, 1.1D+00, 3.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 201 11.833240 8 C pz 257 -8.395971 10 C px 133 -7.763658 5 C pz 230 -7.688778 9 C pz 228 7.345899 9 C px 430 5.719378 16 N s 287 5.590744 11 C py 433 -5.467462 16 N pz 103 -5.015745 4 C py 315 4.728129 12 N px Vector 133 Occ=0.000000D+00 E= 4.332743D-01 MO Center= -1.1D-01, 7.7D-01, -2.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.469641 7 C s 228 9.407311 9 C px 199 -6.188324 8 C px 229 -5.617597 9 C py 258 5.562614 10 C py 433 5.392760 16 N pz 130 -4.734142 5 C s 257 -4.503064 10 C px 200 4.155863 8 C py 316 -4.043379 12 N py Vector 134 Occ=0.000000D+00 E= 4.389306D-01 MO Center= 3.6D-01, -1.8D-01, 9.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 12.020868 8 C px 169 10.649707 7 C s 130 -10.336251 5 C s 131 -7.407088 5 C px 133 7.351732 5 C pz 314 -7.363969 12 N s 103 -7.022559 4 C py 102 6.122157 4 C px 287 5.738480 11 C py 315 5.742129 12 N px Vector 135 Occ=0.000000D+00 E= 4.408810D-01 MO Center= 6.9D-02, -1.9D-01, -8.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 11.406889 8 C py 169 9.749795 7 C s 257 -8.995902 10 C px 228 8.255446 9 C px 432 -6.410576 16 N py 287 6.353402 11 C py 230 5.922872 9 C pz 104 5.802234 4 C pz 537 5.758211 22 H s 201 -5.569586 8 C pz Vector 136 Occ=0.000000D+00 E= 4.422484D-01 MO Center= 7.6D-01, 1.2D-01, 1.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 22.663830 10 C px 102 16.274582 4 C px 286 -15.417525 11 C px 228 -10.891728 9 C px 199 10.517460 8 C px 44 -9.858094 2 N px 259 8.982620 10 C pz 315 -8.170290 12 N px 169 7.896531 7 C s 230 -7.075713 9 C pz Vector 137 Occ=0.000000D+00 E= 4.487216D-01 MO Center= 1.7D-01, 2.3D-01, 3.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 259 7.590693 10 C pz 546 -7.345672 23 H s 316 6.748319 12 N py 401 6.316150 15 O s 229 -4.906195 9 C py 288 -4.405125 11 C pz 14 4.243430 1 O s 44 -4.209944 2 N px 104 4.230347 4 C pz 131 4.199657 5 C px Vector 138 Occ=0.000000D+00 E= 4.516915D-01 MO Center= 1.7D-01, 1.0D-01, -8.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.083126 7 C s 257 -11.486707 10 C px 286 8.916483 11 C px 130 -7.451232 5 C s 133 7.441826 5 C pz 132 7.121198 5 C py 228 6.624781 9 C px 43 6.263881 2 N s 431 5.603043 16 N px 201 -5.448255 8 C pz Vector 139 Occ=0.000000D+00 E= 4.555728D-01 MO Center= 5.8D-01, -3.9D-01, 1.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 9.823645 8 C py 199 -7.236882 8 C px 430 -6.397871 16 N s 287 6.118434 11 C py 432 -6.137734 16 N py 45 5.944006 2 N py 257 -5.810363 10 C px 103 -5.579269 4 C py 259 -5.045390 10 C pz 228 4.866918 9 C px Vector 140 Occ=0.000000D+00 E= 4.624047D-01 MO Center= 3.8D-01, -1.1D+00, 3.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 258 8.514784 10 C py 104 8.408488 4 C pz 169 -7.557348 7 C s 46 -5.869655 2 N pz 287 -5.841569 11 C py 228 4.853421 9 C px 288 -4.630045 11 C pz 229 -4.547788 9 C py 401 -4.517316 15 O s 316 -4.410268 12 N py Vector 141 Occ=0.000000D+00 E= 4.652851D-01 MO Center= 3.1D-01, 2.0D-02, 1.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 13.060368 5 C py 200 -9.031866 8 C py 287 8.561950 11 C py 401 8.538730 15 O s 103 -8.288323 4 C py 432 7.380290 16 N py 546 -7.181244 23 H s 314 6.787170 12 N s 257 -6.510313 10 C px 228 5.924970 9 C px Vector 142 Occ=0.000000D+00 E= 4.711591D-01 MO Center= 3.6D-01, -5.1D-01, -3.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.109303 4 C s 43 6.940328 2 N s 431 6.028270 16 N px 228 5.091323 9 C px 130 -4.911756 5 C s 133 4.536942 5 C pz 45 -4.321262 2 N py 252 -4.216139 10 C s 488 4.031724 18 O s 258 3.906344 10 C py Vector 143 Occ=0.000000D+00 E= 4.731646D-01 MO Center= 6.5D-01, -2.0D-03, 4.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 10.767018 12 N py 286 10.508497 11 C px 104 -9.179883 4 C pz 372 8.246784 14 O s 343 -8.015766 13 O s 44 7.555165 2 N px 131 7.354837 5 C px 133 7.183414 5 C pz 102 -6.798036 4 C px 103 -6.513544 4 C py Vector 144 Occ=0.000000D+00 E= 4.771778D-01 MO Center= 1.9D-02, -3.9D-01, -2.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 9.836573 5 C py 14 7.841488 1 O s 228 -7.575768 9 C px 169 -7.516925 7 C s 44 -7.325096 2 N px 45 6.658063 2 N py 200 -6.561046 8 C py 43 -6.490034 2 N s 430 -5.954348 16 N s 287 -5.623396 11 C py Vector 145 Occ=0.000000D+00 E= 4.872073D-01 MO Center= -4.7D-01, 3.5D-02, -3.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 14.703631 16 N s 199 9.208777 8 C px 257 9.216990 10 C px 401 8.514788 15 O s 431 -7.857023 16 N px 132 -7.698911 5 C py 488 -7.015486 18 O s 228 -6.043412 9 C px 546 -5.910214 23 H s 286 -5.854842 11 C px Vector 146 Occ=0.000000D+00 E= 4.982782D-01 MO Center= 2.2D-01, 1.3D-01, 1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 18.218275 12 N s 169 17.823860 7 C s 130 -11.534332 5 C s 133 8.935568 5 C pz 372 -8.627428 14 O s 43 8.546303 2 N s 430 8.510958 16 N s 343 -7.463235 13 O s 257 -7.391664 10 C px 459 -5.954759 17 O s Vector 147 Occ=0.000000D+00 E= 5.038968D-01 MO Center= -5.6D-02, -2.1D-01, 4.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 12.560522 12 N s 200 7.978696 8 C py 343 -6.634103 13 O s 432 -6.568247 16 N py 372 -6.409713 14 O s 229 -6.306323 9 C py 459 6.097003 17 O s 430 -5.879371 16 N s 287 -5.715903 11 C py 258 5.068598 10 C py Vector 148 Occ=0.000000D+00 E= 5.091944D-01 MO Center= -1.7D-01, -5.9D-01, -1.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 25.148356 2 N s 314 12.876779 12 N s 257 -12.469748 10 C px 72 -9.708655 3 O s 132 8.717054 5 C py 14 -8.197227 1 O s 229 7.981053 9 C py 401 -6.019916 15 O s 287 5.784753 11 C py 315 5.414282 12 N px Vector 149 Occ=0.000000D+00 E= 5.172731D-01 MO Center= -3.4D-02, 6.5D-01, 2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.047695 7 C s 200 -13.513419 8 C py 133 10.112237 5 C pz 199 9.259230 8 C px 432 8.733806 16 N py 430 7.805149 16 N s 43 -6.333457 2 N s 229 4.943996 9 C py 104 -4.806968 4 C pz 130 -4.793321 5 C s Vector 150 Occ=0.000000D+00 E= 5.219473D-01 MO Center= 1.3D+00, -2.2D-01, 6.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 32.996847 12 N s 169 19.435515 7 C s 257 -17.237447 10 C px 372 -12.577449 14 O s 130 -12.029517 5 C s 259 -9.640643 10 C pz 315 8.709829 12 N px 43 -8.399426 2 N s 343 -8.203005 13 O s 133 8.143683 5 C pz Vector 151 Occ=0.000000D+00 E= 5.374524D-01 MO Center= -9.9D-01, 4.0D-01, -2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.117171 16 N s 488 -8.878260 18 O s 199 8.146370 8 C px 431 -7.708309 16 N px 169 7.030872 7 C s 257 6.849525 10 C px 103 6.186758 4 C py 132 -6.056276 5 C py 459 -5.796383 17 O s 14 5.439310 1 O s Vector 152 Occ=0.000000D+00 E= 5.453994D-01 MO Center= -7.0D-01, -2.4D-01, -6.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 29.376333 2 N s 430 -21.206280 16 N s 169 16.617199 7 C s 103 13.614734 4 C py 14 -12.367791 1 O s 401 11.909335 15 O s 102 11.555847 4 C px 314 -10.791516 12 N s 459 10.674707 17 O s 257 10.506850 10 C px Vector 153 Occ=0.000000D+00 E= 5.565205D-01 MO Center= -1.9D-01, 3.2D-01, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 17.566973 12 N s 257 -15.867440 10 C px 169 -15.654866 7 C s 126 10.460610 5 C s 343 -10.086543 13 O s 133 -9.570103 5 C pz 102 -8.083381 4 C px 223 -8.073005 9 C s 252 -8.085256 10 C s 199 -7.627150 8 C px Vector 154 Occ=0.000000D+00 E= 5.648350D-01 MO Center= 4.8D-01, -3.0D-01, 1.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.454578 11 C s 169 9.604540 7 C s 372 6.465959 14 O s 343 -6.133606 13 O s 133 5.727067 5 C pz 430 -5.724632 16 N s 130 -5.525174 5 C s 200 4.547127 8 C py 317 -4.334353 12 N pz 488 4.339013 18 O s Vector 155 Occ=0.000000D+00 E= 5.707334D-01 MO Center= -1.9D-01, 2.5D-01, -5.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.833653 16 N s 488 -15.863061 18 O s 43 -13.406370 2 N s 343 -11.517931 13 O s 200 -9.808426 8 C py 103 -9.343835 4 C py 316 8.821935 12 N py 372 8.755214 14 O s 431 -8.288361 16 N px 258 -7.569003 10 C py Vector 156 Occ=0.000000D+00 E= 5.806813D-01 MO Center= -3.2D-01, -1.0D+00, -5.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 34.970435 2 N s 72 -19.410182 3 O s 103 15.376997 4 C py 102 14.535189 4 C px 44 -11.196073 2 N px 130 -8.170541 5 C s 169 7.981696 7 C s 281 -7.837184 11 C s 372 7.511501 14 O s 287 -6.994414 11 C py Vector 157 Occ=0.000000D+00 E= 5.889088D-01 MO Center= 8.3D-03, 6.8D-01, -2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 36.731942 16 N s 169 20.176407 7 C s 199 16.414613 8 C px 488 -16.477344 18 O s 343 14.437090 13 O s 200 -13.427564 8 C py 257 12.251654 10 C px 130 -11.171955 5 C s 431 -8.925806 16 N px 372 -8.558469 14 O s Vector 158 Occ=0.000000D+00 E= 5.995523D-01 MO Center= -5.4D-01, -1.5D-01, -6.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 -14.338228 17 O s 431 14.208847 16 N px 169 13.597335 7 C s 488 13.352565 18 O s 257 -12.908634 10 C px 314 12.801954 12 N s 133 11.778706 5 C pz 43 10.928999 2 N s 228 10.725970 9 C px 14 -9.207282 1 O s Vector 159 Occ=0.000000D+00 E= 6.024611D-01 MO Center= -8.0D-01, 1.1D-01, -7.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.760517 7 C s 459 -17.844624 17 O s 314 -14.911962 12 N s 430 14.631221 16 N s 72 12.748986 3 O s 133 10.784297 5 C pz 432 10.239745 16 N py 372 8.769964 14 O s 488 8.272060 18 O s 14 -8.143690 1 O s Vector 160 Occ=0.000000D+00 E= 6.070245D-01 MO Center= 7.4D-01, 5.1D-01, 3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 24.870791 16 N s 372 16.803780 14 O s 343 -16.705418 13 O s 459 -14.019066 17 O s 316 12.344021 12 N py 317 -10.177559 12 N pz 200 -9.320092 8 C py 126 -8.588055 5 C s 169 8.532391 7 C s 286 7.198823 11 C px Vector 161 Occ=0.000000D+00 E= 6.152747D-01 MO Center= 2.6D-02, -7.2D-02, -3.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 19.138144 16 N s 126 14.476314 5 C s 169 14.239103 7 C s 194 -12.574622 8 C s 43 11.972798 2 N s 130 -9.745035 5 C s 97 -9.459840 4 C s 257 8.682507 10 C px 102 7.597904 4 C px 199 7.389712 8 C px Vector 162 Occ=0.000000D+00 E= 6.184308D-01 MO Center= -5.2D-01, -8.1D-01, -7.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 17.383693 1 O s 169 -16.718821 7 C s 44 -15.881818 2 N px 132 15.085142 5 C py 72 -12.545533 3 O s 286 -11.672861 11 C px 133 -9.822953 5 C pz 257 8.674140 10 C px 200 -8.330450 8 C py 45 7.070892 2 N py Vector 163 Occ=0.000000D+00 E= 6.354765D-01 MO Center= -6.2D-01, -1.1D+00, -2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -19.151582 3 O s 14 18.029305 1 O s 44 -15.427385 2 N px 459 -12.895265 17 O s 132 11.153656 5 C py 488 10.910127 18 O s 431 8.693479 16 N px 45 8.471466 2 N py 432 7.176183 16 N py 46 -6.720539 2 N pz Vector 164 Occ=0.000000D+00 E= 6.399436D-01 MO Center= -6.8D-01, 5.8D-01, -5.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -13.297387 18 O s 459 12.745296 17 O s 431 -11.089949 16 N px 126 -10.437516 5 C s 432 -6.038630 16 N py 228 -5.743873 9 C px 169 5.026817 7 C s 165 4.701006 7 C s 433 -4.020174 16 N pz 199 3.768332 8 C px Vector 165 Occ=0.000000D+00 E= 6.482793D-01 MO Center= -3.0D-01, -2.9D-01, -4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.495777 7 C s 459 10.288435 17 O s 44 -9.557073 2 N px 488 -8.996576 18 O s 72 -8.742656 3 O s 431 -7.426707 16 N px 130 -7.136097 5 C s 102 7.070174 4 C px 14 6.700509 1 O s 133 6.000973 5 C pz Vector 166 Occ=0.000000D+00 E= 6.568649D-01 MO Center= 2.8D-02, -3.1D-01, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.465213 7 C s 14 10.603681 1 O s 44 -9.255379 2 N px 72 -8.804641 3 O s 252 -7.563153 10 C s 223 7.333029 9 C s 132 7.092821 5 C py 45 6.073568 2 N py 133 5.817391 5 C pz 102 5.561224 4 C px Vector 167 Occ=0.000000D+00 E= 6.583657D-01 MO Center= -3.6D-01, 2.0D-01, -7.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 14.022512 17 O s 169 13.357927 7 C s 252 -10.591297 10 C s 431 -10.181229 16 N px 430 -9.217385 16 N s 200 8.567241 8 C py 488 -8.562575 18 O s 194 7.474148 8 C s 132 -7.108291 5 C py 43 -6.895082 2 N s Vector 168 Occ=0.000000D+00 E= 6.702907D-01 MO Center= -1.2D+00, 1.3D-01, -5.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.877805 4 C s 194 -8.628615 8 C s 169 -7.512674 7 C s 43 -7.289942 2 N s 430 7.207531 16 N s 165 -6.832592 7 C s 459 -5.091283 17 O s 252 -4.699843 10 C s 200 -4.414438 8 C py 102 -3.976572 4 C px Vector 169 Occ=0.000000D+00 E= 6.718757D-01 MO Center= -7.3D-01, -2.4D-01, -7.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.844596 2 N s 488 -7.117183 18 O s 431 -7.070394 16 N px 169 6.843597 7 C s 103 6.671107 4 C py 97 -6.251991 4 C s 14 -6.064381 1 O s 199 6.021427 8 C px 130 -5.901917 5 C s 194 5.838565 8 C s Vector 170 Occ=0.000000D+00 E= 6.748866D-01 MO Center= -9.3D-01, 2.1D-01, -1.2D+00, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.027812 4 C s 169 10.462938 7 C s 314 8.832221 12 N s 43 -8.294492 2 N s 223 -8.035324 9 C s 165 7.895537 7 C s 133 7.443499 5 C pz 257 -6.947369 10 C px 103 -6.253709 4 C py 130 -5.444288 5 C s Vector 171 Occ=0.000000D+00 E= 6.808342D-01 MO Center= -5.3D-01, -3.0D-01, -1.4D+00, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.382928 7 C s 44 -7.021259 2 N px 169 6.612716 7 C s 14 6.349880 1 O s 72 -5.668720 3 O s 132 5.556679 5 C py 130 -4.673103 5 C s 430 -4.523435 16 N s 286 -4.439479 11 C px 133 4.392221 5 C pz Vector 172 Occ=0.000000D+00 E= 6.895735D-01 MO Center= -2.1D-01, -3.2D-01, -4.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.398865 7 C s 430 13.946976 16 N s 43 12.316025 2 N s 130 -10.138235 5 C s 199 9.641315 8 C px 133 9.439828 5 C pz 72 -7.675692 3 O s 102 7.607945 4 C px 131 -6.550115 5 C px 281 6.143753 11 C s Vector 173 Occ=0.000000D+00 E= 6.983564D-01 MO Center= -4.0D-01, 8.3D-01, -7.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.613610 9 C s 431 -8.209223 16 N px 72 -7.680393 3 O s 314 7.683612 12 N s 132 -7.373459 5 C py 459 7.181821 17 O s 44 -7.145734 2 N px 102 6.029721 4 C px 488 -5.681895 18 O s 286 -5.508779 11 C px Vector 174 Occ=0.000000D+00 E= 7.148611D-01 MO Center= -1.9D-01, 8.1D-01, 7.5D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 8.546696 5 C py 546 -7.518233 23 H s 432 6.900048 16 N py 194 6.721440 8 C s 252 6.650906 10 C s 430 -6.044415 16 N s 257 5.734511 10 C px 200 -5.464477 8 C py 401 5.287623 15 O s 223 -5.244097 9 C s Vector 175 Occ=0.000000D+00 E= 7.235532D-01 MO Center= -6.7D-01, -4.2D-01, -5.9D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -16.718576 7 C s 126 15.786312 5 C s 97 -9.867882 4 C s 130 8.233239 5 C s 165 -7.419444 7 C s 133 -6.302262 5 C pz 148 -5.715054 6 H s 102 -5.675556 4 C px 194 -5.635817 8 C s 199 -4.383885 8 C px Vector 176 Occ=0.000000D+00 E= 7.335599D-01 MO Center= 4.1D-02, 2.5D-01, -4.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.746317 7 C s 430 10.029005 16 N s 165 9.929414 7 C s 130 -9.460138 5 C s 43 7.599187 2 N s 401 7.524816 15 O s 133 7.329971 5 C pz 199 7.153688 8 C px 546 -6.987865 23 H s 252 6.697350 10 C s Vector 177 Occ=0.000000D+00 E= 7.381518D-01 MO Center= 1.3D-01, 3.0D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.322294 5 C s 169 10.723037 7 C s 252 8.366558 10 C s 430 8.382086 16 N s 131 -7.552697 5 C px 546 -7.210066 23 H s 281 -6.069819 11 C s 199 5.767914 8 C px 133 5.311851 5 C pz 286 -5.227050 11 C px Vector 178 Occ=0.000000D+00 E= 7.400469D-01 MO Center= -2.9D-02, 2.5D-01, -6.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.582345 7 C s 130 -10.979026 5 C s 133 7.741566 5 C pz 228 6.642373 9 C px 459 -6.260384 17 O s 172 6.204876 7 C pz 194 6.030209 8 C s 165 5.843525 7 C s 198 -5.868763 8 C s 257 -5.740347 10 C px Vector 179 Occ=0.000000D+00 E= 7.531404D-01 MO Center= 2.6D-01, -1.2D-01, 2.0D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.101569 7 C s 43 9.297816 2 N s 133 6.992044 5 C pz 126 6.483278 5 C s 546 6.073672 23 H s 314 5.174051 12 N s 130 -4.999726 5 C s 103 4.738596 4 C py 401 -4.608264 15 O s 72 -4.548778 3 O s Vector 180 Occ=0.000000D+00 E= 7.639352D-01 MO Center= 3.7D-01, 3.0D-02, 1.1D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.399415 12 N s 97 -6.417983 4 C s 281 6.198641 11 C s 200 -5.998005 8 C py 165 5.928106 7 C s 310 -5.505719 12 N s 223 -4.819442 9 C s 315 -4.577509 12 N px 287 -4.439365 11 C py 432 4.443992 16 N py Vector 181 Occ=0.000000D+00 E= 7.682552D-01 MO Center= -1.1D+00, -1.7D-01, -1.3D+00, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 32.979908 7 C s 130 -13.602752 5 C s 165 11.822674 7 C s 131 7.999745 5 C px 172 6.223552 7 C pz 286 6.162734 11 C px 148 5.730623 6 H s 43 5.567248 2 N s 133 5.533843 5 C pz 101 -5.282224 4 C s Vector 182 Occ=0.000000D+00 E= 7.769386D-01 MO Center= 2.4D-02, -4.5D-01, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.161657 7 C s 430 9.757330 16 N s 546 -9.697291 23 H s 43 9.443558 2 N s 130 -9.385803 5 C s 287 -8.769473 11 C py 199 8.463986 8 C px 102 7.387931 4 C px 536 -6.480215 22 H s 133 6.268488 5 C pz Vector 183 Occ=0.000000D+00 E= 7.896406D-01 MO Center= 3.0D-01, -1.3D-01, -5.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -8.295459 4 C s 43 8.140794 2 N s 252 7.985488 10 C s 126 -7.320098 5 C s 72 -6.507777 3 O s 286 -6.465545 11 C px 102 6.349319 4 C px 194 6.022107 8 C s 257 5.960188 10 C px 310 -5.934068 12 N s Vector 184 Occ=0.000000D+00 E= 8.015316D-01 MO Center= 3.1D-01, -1.0D-01, -3.2D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 14.291263 16 N s 97 12.064570 4 C s 194 -11.698878 8 C s 43 -11.528210 2 N s 281 -7.187487 11 C s 314 6.821525 12 N s 252 -6.774935 10 C s 103 -5.682813 4 C py 488 -5.620363 18 O s 287 4.903940 11 C py Vector 185 Occ=0.000000D+00 E= 8.042404D-01 MO Center= 4.6D-01, -2.9D-01, -1.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.072017 7 C s 130 -11.139609 5 C s 133 9.899471 5 C pz 199 8.608492 8 C px 102 8.558313 4 C px 223 7.795383 9 C s 131 -6.945582 5 C px 401 -6.790430 15 O s 252 -6.694586 10 C s 430 6.355105 16 N s Vector 186 Occ=0.000000D+00 E= 8.176126D-01 MO Center= 4.6D-02, -5.7D-02, 3.7D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.810462 7 C s 43 13.175481 2 N s 130 -11.863250 5 C s 223 -10.351037 9 C s 546 -7.233914 23 H s 133 6.930840 5 C pz 401 6.837561 15 O s 198 -5.943775 8 C s 194 5.886410 8 C s 310 5.453868 12 N s Vector 187 Occ=0.000000D+00 E= 8.269207D-01 MO Center= -2.6D-01, -1.5D-01, -3.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.866682 16 N s 169 12.848746 7 C s 165 11.135899 7 C s 194 -9.376073 8 C s 199 7.818215 8 C px 223 6.810132 9 C s 130 -6.559558 5 C s 314 -5.984136 12 N s 132 -5.362476 5 C py 488 -5.180375 18 O s Vector 188 Occ=0.000000D+00 E= 8.403749D-01 MO Center= -1.4D-01, 1.5D-01, 2.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.704689 9 C s 252 -11.531028 10 C s 43 7.127395 2 N s 546 -6.887431 23 H s 165 5.753195 7 C s 128 -5.445827 5 C py 97 -5.143846 4 C s 195 -5.154162 8 C px 98 4.769736 4 C px 430 -4.056251 16 N s Vector 189 Occ=0.000000D+00 E= 8.514259D-01 MO Center= 1.0D-01, -4.5D-01, 1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.193506 7 C s 165 10.631849 7 C s 130 -10.128772 5 C s 43 9.448251 2 N s 252 -7.472734 10 C s 97 -6.934259 4 C s 281 6.919249 11 C s 194 -6.736312 8 C s 257 -6.463221 10 C px 287 5.707501 11 C py Vector 190 Occ=0.000000D+00 E= 8.678377D-01 MO Center= 3.0D-01, 8.0D-01, 7.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.721317 9 C s 546 -5.821333 23 H s 165 -5.279011 7 C s 430 -4.705226 16 N s 401 4.196457 15 O s 194 3.691496 8 C s 314 -3.595890 12 N s 459 2.947365 17 O s 254 -2.814210 10 C py 97 2.765549 4 C s Vector 191 Occ=0.000000D+00 E= 8.736066D-01 MO Center= 5.8D-04, 1.8D-01, -3.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 8.605983 5 C s 43 -7.817640 2 N s 194 -7.593408 8 C s 430 -7.339835 16 N s 97 7.135957 4 C s 281 -6.122933 11 C s 310 6.147152 12 N s 102 -5.772487 4 C px 169 -5.777371 7 C s 199 -5.174860 8 C px Vector 192 Occ=0.000000D+00 E= 8.792987D-01 MO Center= -1.7D-01, -4.5D-01, -2.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.514310 8 C s 223 -11.101736 9 C s 430 -9.191489 16 N s 43 -9.026630 2 N s 126 -7.903685 5 C s 546 -7.096473 23 H s 488 6.212772 18 O s 97 6.081652 4 C s 401 5.390111 15 O s 165 4.929047 7 C s Vector 193 Occ=0.000000D+00 E= 8.855069D-01 MO Center= -2.8D-01, -4.6D-01, -1.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.673940 4 C s 169 9.632492 7 C s 126 -7.979524 5 C s 39 -7.348700 2 N s 165 6.259548 7 C s 130 -5.914122 5 C s 133 5.270487 5 C pz 223 -5.178902 9 C s 102 4.593542 4 C px 14 3.767219 1 O s Vector 194 Occ=0.000000D+00 E= 8.928471D-01 MO Center= 3.1D-01, -5.1D-01, 3.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 17.006450 11 C s 97 -10.166952 4 C s 252 -9.331720 10 C s 126 8.827296 5 C s 165 -6.948847 7 C s 169 -5.609328 7 C s 194 -4.968090 8 C s 254 4.753663 10 C py 283 4.741620 11 C py 130 4.253623 5 C s Vector 195 Occ=0.000000D+00 E= 9.038050D-01 MO Center= -3.3D-01, 1.1D+00, 9.7D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 8.081084 16 N s 97 7.990081 4 C s 281 -6.388646 11 C s 195 5.067757 8 C px 310 -4.628860 12 N s 132 -4.286430 5 C py 401 -4.188034 15 O s 546 4.176768 23 H s 224 3.607316 9 C px 459 -3.572662 17 O s Vector 196 Occ=0.000000D+00 E= 9.116465D-01 MO Center= -5.5D-01, 4.4D-01, -1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 15.809905 11 C s 98 -9.773736 4 C px 252 -9.469741 10 C s 97 -8.461801 4 C s 169 -7.021642 7 C s 546 -6.890739 23 H s 128 6.581022 5 C py 426 5.696083 16 N s 282 -5.395434 11 C px 401 5.083422 15 O s Vector 197 Occ=0.000000D+00 E= 9.172445D-01 MO Center= 7.4D-01, -2.0D-01, -1.1D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.653430 7 C s 252 -6.693693 10 C s 310 5.308220 12 N s 281 4.934084 11 C s 430 -4.483447 16 N s 223 4.086118 9 C s 401 3.870858 15 O s 196 3.850283 8 C py 426 -3.715164 16 N s 97 -3.644447 4 C s Vector 198 Occ=0.000000D+00 E= 9.256124D-01 MO Center= -1.9D-01, 2.8D-01, -4.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 12.824256 7 C s 281 -10.427822 11 C s 194 -7.062017 8 C s 546 5.766606 23 H s 252 5.594275 10 C s 253 -5.471061 10 C px 401 -5.349336 15 O s 169 -5.064370 7 C s 459 -5.058104 17 O s 310 4.897886 12 N s Vector 199 Occ=0.000000D+00 E= 9.500434D-01 MO Center= 6.7D-01, 7.3D-03, 2.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.963906 9 C s 281 8.668941 11 C s 253 7.351030 10 C px 310 -7.189952 12 N s 401 -6.639249 15 O s 194 -5.856961 8 C s 314 4.863494 12 N s 224 -4.475287 9 C px 169 -4.247327 7 C s 195 -4.059736 8 C px Vector 200 Occ=0.000000D+00 E= 9.703167D-01 MO Center= -2.3D-01, -2.0D-01, -3.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.477035 7 C s 39 9.180777 2 N s 43 8.110495 2 N s 252 8.073222 10 C s 133 7.501402 5 C pz 130 -7.136441 5 C s 99 6.159908 4 C py 426 6.095507 16 N s 310 5.773512 12 N s 253 -5.381939 10 C px Vector 201 Occ=0.000000D+00 E= 9.738246D-01 MO Center= -2.8D-01, 5.3D-02, -1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 6.992015 7 C s 133 5.937118 5 C pz 194 4.302078 8 C s 316 3.884770 12 N py 343 -3.825183 13 O s 104 -3.796449 4 C pz 199 3.541694 8 C px 46 3.298016 2 N pz 287 3.220117 11 C py 258 -3.112242 10 C py Vector 202 Occ=0.000000D+00 E= 9.905884D-01 MO Center= 6.1D-01, -1.2D+00, 6.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.598765 11 C s 102 -3.771504 4 C px 223 -3.674766 9 C s 133 -3.135441 5 C pz 97 -2.995091 4 C s 104 2.928436 4 C pz 169 -2.912745 7 C s 258 -2.841707 10 C py 546 2.804759 23 H s 286 2.710803 11 C px Vector 203 Occ=0.000000D+00 E= 9.985200D-01 MO Center= 3.9D-01, 9.5D-02, -1.3D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 4.447201 4 C py 169 4.328608 7 C s 102 3.987629 4 C px 316 -3.960217 12 N py 200 3.816822 8 C py 223 -3.812764 9 C s 286 -3.652530 11 C px 287 -3.631188 11 C py 258 3.597540 10 C py 44 -3.493451 2 N px Vector 204 Occ=0.000000D+00 E= 1.001882D+00 MO Center= -7.3D-01, 7.0D-01, -9.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 6.503577 8 C py 281 -5.861509 11 C s 201 -5.514290 8 C pz 257 -4.345710 10 C px 223 3.983524 9 C s 104 3.955337 4 C pz 97 3.844246 4 C s 433 3.445811 16 N pz 126 -3.409101 5 C s 228 3.114072 9 C px Vector 205 Occ=0.000000D+00 E= 1.019452D+00 MO Center= -4.6D-01, -2.1D-02, -9.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.054165 11 C s 401 6.263851 15 O s 426 -6.098879 16 N s 430 -5.122464 16 N s 314 -5.029724 12 N s 196 4.966518 8 C py 225 -4.609036 9 C py 546 -4.459610 23 H s 43 4.295494 2 N s 99 3.900318 4 C py Vector 206 Occ=0.000000D+00 E= 1.038882D+00 MO Center= 1.3D-01, -4.9D-01, -1.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.613628 8 C s 254 -6.091133 10 C py 43 5.980294 2 N s 281 -5.576729 11 C s 430 -4.720485 16 N s 223 4.661828 9 C s 224 3.801927 9 C px 39 -3.315683 2 N s 310 2.843422 12 N s 126 -2.757067 5 C s Vector 207 Occ=0.000000D+00 E= 1.046614D+00 MO Center= 2.6D-01, -5.2D-01, 4.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.018046 5 C s 314 6.834873 12 N s 97 -6.010945 4 C s 165 -5.810191 7 C s 254 -5.729935 10 C py 281 -5.289064 11 C s 343 -4.450495 13 O s 43 -4.394707 2 N s 39 4.023362 2 N s 132 -3.826733 5 C py Vector 208 Occ=0.000000D+00 E= 1.053114D+00 MO Center= -5.4D-01, 2.3D-01, -1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.547882 5 C s 43 7.632778 2 N s 430 -6.987472 16 N s 195 4.894387 8 C px 39 -4.511023 2 N s 223 -3.879937 9 C s 194 -3.484541 8 C s 426 3.456224 16 N s 132 3.424127 5 C py 310 -3.189244 12 N s Vector 209 Occ=0.000000D+00 E= 1.054912D+00 MO Center= -2.5D-01, -2.4D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.022248 5 C s 194 -9.192163 8 C s 430 8.107849 16 N s 314 -5.853547 12 N s 254 4.832314 10 C py 99 -4.428413 4 C py 224 -3.917513 9 C px 459 -3.710284 17 O s 122 -3.394651 5 C s 223 -3.369101 9 C s Vector 210 Occ=0.000000D+00 E= 1.063651D+00 MO Center= -4.7D-02, 3.0D-01, -1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.070336 5 C s 426 -9.556092 16 N s 196 7.083706 8 C py 43 7.032531 2 N s 194 6.400687 8 C s 225 -6.347288 9 C py 39 -6.115082 2 N s 169 5.658507 7 C s 430 5.576557 16 N s 224 5.455844 9 C px Vector 211 Occ=0.000000D+00 E= 1.085935D+00 MO Center= 2.6D-01, 9.7D-02, -1.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.830572 9 C s 252 -10.079242 10 C s 194 -7.580177 8 C s 225 -7.348979 9 C py 254 -6.128234 10 C py 253 5.887793 10 C px 426 5.900382 16 N s 431 5.404523 16 N px 97 -5.316863 4 C s 43 4.443826 2 N s Vector 212 Occ=0.000000D+00 E= 1.094454D+00 MO Center= 3.6D-01, 3.3D-01, 1.2D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.040603 5 C s 224 9.766027 9 C px 169 -8.555399 7 C s 196 6.719109 8 C py 430 -6.511163 16 N s 165 -6.236060 7 C s 194 6.262998 8 C s 97 -5.551214 4 C s 254 -5.490323 10 C py 130 5.238635 5 C s Vector 213 Occ=0.000000D+00 E= 1.114114D+00 MO Center= -2.8D-02, -3.1D-01, -4.8D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.203899 11 C s 97 -12.003133 4 C s 223 10.432247 9 C s 252 -10.471968 10 C s 194 -9.191670 8 C s 165 7.629087 7 C s 253 6.580454 10 C px 126 -6.242083 5 C s 39 6.091425 2 N s 426 5.370594 16 N s Vector 214 Occ=0.000000D+00 E= 1.129135D+00 MO Center= 7.2D-02, -3.2D-01, -8.7D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.163665 9 C s 43 -9.383188 2 N s 252 -9.300094 10 C s 169 -8.652090 7 C s 97 -7.594184 4 C s 126 6.335056 5 C s 281 5.616363 11 C s 130 5.246103 5 C s 253 5.237890 10 C px 314 -4.715431 12 N s Vector 215 Occ=0.000000D+00 E= 1.139722D+00 MO Center= -4.8D-01, 4.3D-01, -2.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.424335 5 C s 223 -9.531392 9 C s 252 7.202011 10 C s 430 -6.897374 16 N s 194 -6.056319 8 C s 253 -5.891876 10 C px 225 5.582842 9 C py 254 5.304851 10 C py 97 5.255406 4 C s 99 -5.150961 4 C py Vector 216 Occ=0.000000D+00 E= 1.154249D+00 MO Center= 2.5D-01, 6.2D-02, 4.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.279614 8 C s 126 -6.353879 5 C s 252 -4.186100 10 C s 310 3.721080 12 N s 43 3.685145 2 N s 131 -3.573475 5 C px 127 -3.198777 5 C px 283 2.959570 11 C py 430 2.779846 16 N s 99 2.763015 4 C py Vector 217 Occ=0.000000D+00 E= 1.165305D+00 MO Center= 1.3D+00, 2.9D-01, 1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.123926 2 N s 252 -4.889662 10 C s 311 -4.167514 12 N px 196 4.061684 8 C py 165 3.854734 7 C s 343 3.707932 13 O s 253 -3.538990 10 C px 126 3.493297 5 C s 372 3.203105 14 O s 257 -2.759775 10 C px Vector 218 Occ=0.000000D+00 E= 1.172142D+00 MO Center= 4.4D-01, 7.0D-03, 2.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.435296 5 C s 194 -5.747556 8 C s 43 -5.710793 2 N s 401 5.706125 15 O s 196 4.990951 8 C py 281 4.738003 11 C s 97 -4.572027 4 C s 224 -4.208810 9 C px 426 -3.842534 16 N s 14 3.796514 1 O s Vector 219 Occ=0.000000D+00 E= 1.177983D+00 MO Center= -4.7D-01, 3.8D-01, -5.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 10.065083 10 C s 223 -9.096509 9 C s 97 7.093308 4 C s 225 6.210140 9 C py 126 -5.568040 5 C s 254 5.203995 10 C py 253 -4.632347 10 C px 281 -3.974156 11 C s 127 -3.886512 5 C px 196 -3.714984 8 C py Vector 220 Occ=0.000000D+00 E= 1.183741D+00 MO Center= 8.8D-02, -8.0D-01, -7.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.078302 9 C s 165 10.737927 7 C s 252 -9.679347 10 C s 169 9.257503 7 C s 194 -7.698164 8 C s 281 7.381133 11 C s 225 -6.439912 9 C py 253 6.413241 10 C px 133 5.640007 5 C pz 43 4.986920 2 N s Vector 221 Occ=0.000000D+00 E= 1.189208D+00 MO Center= -8.5D-01, 1.5D-01, -4.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.750897 5 C s 426 -9.150262 16 N s 281 7.960492 11 C s 132 -7.748208 5 C py 97 -7.438698 4 C s 283 5.495637 11 C py 99 -4.981599 4 C py 254 4.998700 10 C py 252 -4.808299 10 C s 127 4.291994 5 C px Vector 222 Occ=0.000000D+00 E= 1.195168D+00 MO Center= -5.7D-02, -1.9D-01, -2.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.691208 10 C s 39 6.569671 2 N s 126 -6.421804 5 C s 281 -5.035887 11 C s 426 4.492759 16 N s 223 -4.307362 9 C s 459 -4.296160 17 O s 127 -3.754297 5 C px 194 3.703133 8 C s 99 3.357156 4 C py Vector 223 Occ=0.000000D+00 E= 1.203321D+00 MO Center= -5.3D-01, -1.2D-01, -7.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.914515 16 N s 281 7.816337 11 C s 488 -4.701219 18 O s 98 -4.213105 4 C px 459 -3.547040 17 O s 426 3.456483 16 N s 199 3.432976 8 C px 14 -3.338547 1 O s 252 -3.199881 10 C s 39 2.894838 2 N s Vector 224 Occ=0.000000D+00 E= 1.205847D+00 MO Center= -6.5D-01, -1.2D+00, -2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 8.074267 10 C s 223 -6.854779 9 C s 169 -6.542060 7 C s 281 -5.759092 11 C s 253 -5.314021 10 C px 426 4.513424 16 N s 165 -4.428026 7 C s 225 4.128507 9 C py 430 4.142775 16 N s 459 -3.678032 17 O s Vector 225 Occ=0.000000D+00 E= 1.213553D+00 MO Center= 4.8D-01, 5.3D-01, 2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 20.122680 5 C s 97 -12.811611 4 C s 223 11.209999 9 C s 252 -10.703468 10 C s 281 9.837985 11 C s 194 -9.174783 8 C s 99 -7.178176 4 C py 282 -5.987594 11 C px 225 -5.733477 9 C py 253 5.365973 10 C px Vector 226 Occ=0.000000D+00 E= 1.216228D+00 MO Center= 3.7D-01, 9.8D-01, 1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.263810 9 C s 195 -7.596200 8 C px 314 -5.629167 12 N s 225 -4.807025 9 C py 257 4.563782 10 C px 426 -4.563014 16 N s 224 -4.535746 9 C px 252 -4.397622 10 C s 194 -4.300289 8 C s 253 4.083507 10 C px Vector 227 Occ=0.000000D+00 E= 1.218585D+00 MO Center= 4.1D-01, -7.5D-01, 3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.226174 10 C px 169 4.918213 7 C s 252 4.752316 10 C s 39 -4.606375 2 N s 223 -4.244633 9 C s 401 3.940521 15 O s 102 3.651696 4 C px 228 -3.455001 9 C px 132 3.039923 5 C py 224 -2.951654 9 C px Vector 228 Occ=0.000000D+00 E= 1.232740D+00 MO Center= -2.4D-01, -5.9D-01, -2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.510970 2 N s 281 6.707729 11 C s 165 -6.432281 7 C s 169 -6.035774 7 C s 372 -5.783381 14 O s 72 -5.562503 3 O s 314 5.349453 12 N s 194 -4.612257 8 C s 39 4.541591 2 N s 426 4.126820 16 N s Vector 229 Occ=0.000000D+00 E= 1.237201D+00 MO Center= -2.7D-02, 7.0D-01, -3.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.289757 8 C s 430 8.957271 16 N s 169 7.210382 7 C s 372 -7.195879 14 O s 126 -6.744757 5 C s 43 -6.247149 2 N s 314 6.260190 12 N s 223 -5.774030 9 C s 195 5.335615 8 C px 252 5.167714 10 C s Vector 230 Occ=0.000000D+00 E= 1.241434D+00 MO Center= 2.2D-01, 8.3D-02, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.942780 12 N s 169 7.827909 7 C s 257 -7.832097 10 C px 126 -6.587537 5 C s 97 6.300453 4 C s 252 6.046554 10 C s 228 4.897819 9 C px 165 4.581430 7 C s 430 4.176729 16 N s 133 4.009515 5 C pz Vector 231 Occ=0.000000D+00 E= 1.251431D+00 MO Center= -2.1D-01, 9.0D-02, 9.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.841004 11 C s 223 -4.067611 9 C s 459 3.908811 17 O s 430 -3.841251 16 N s 200 3.593389 8 C py 195 3.344767 8 C px 98 -3.211659 4 C px 165 3.113881 7 C s 99 -2.940817 4 C py 97 -2.603032 4 C s Vector 232 Occ=0.000000D+00 E= 1.252399D+00 MO Center= -3.0D-01, -3.3D-01, -1.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.907888 11 C s 223 -8.024773 9 C s 126 6.211230 5 C s 283 6.228168 11 C py 99 -5.622475 4 C py 39 -5.556979 2 N s 254 5.397522 10 C py 14 -4.880854 1 O s 43 4.492695 2 N s 426 4.150776 16 N s Vector 233 Occ=0.000000D+00 E= 1.257682D+00 MO Center= 7.7D-01, 7.0D-01, 4.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 -5.101689 13 O s 72 4.870464 3 O s 488 4.239850 18 O s 223 4.004991 9 C s 14 -3.291279 1 O s 314 3.168888 12 N s 459 -2.845979 17 O s 44 2.815454 2 N px 431 2.787238 16 N px 230 -2.268780 9 C pz Vector 234 Occ=0.000000D+00 E= 1.266846D+00 MO Center= -1.0D-01, -9.8D-02, -2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -7.214976 3 O s 14 6.691909 1 O s 39 -6.498323 2 N s 194 -6.315126 8 C s 314 -6.083253 12 N s 44 -5.663179 2 N px 223 -5.430498 9 C s 426 5.382309 16 N s 126 -4.722686 5 C s 281 4.580566 11 C s Vector 235 Occ=0.000000D+00 E= 1.269120D+00 MO Center= -3.4D-01, 4.6D-02, 4.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.547175 18 O s 252 8.341548 10 C s 459 -7.504117 17 O s 431 7.057933 16 N px 72 -5.776041 3 O s 44 -4.131536 2 N px 282 -3.905223 11 C px 432 3.713473 16 N py 427 3.604837 16 N px 433 3.613136 16 N pz Vector 236 Occ=0.000000D+00 E= 1.280261D+00 MO Center= -3.1D-01, -7.6D-02, -1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -8.145563 10 C s 430 7.900846 16 N s 39 -7.479267 2 N s 14 7.420884 1 O s 132 5.910410 5 C py 281 5.758679 11 C s 426 5.637808 16 N s 459 -5.305264 17 O s 200 -5.165661 8 C py 283 4.598297 11 C py Vector 237 Occ=0.000000D+00 E= 1.282992D+00 MO Center= -1.8D-01, -3.6D-01, -3.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 15.298785 8 C s 281 -7.090540 11 C s 254 -6.914910 10 C py 283 -6.771776 11 C py 224 6.603907 9 C px 126 -6.541064 5 C s 43 5.993714 2 N s 39 5.828007 2 N s 223 -5.734241 9 C s 426 -5.167428 16 N s Vector 238 Occ=0.000000D+00 E= 1.285128D+00 MO Center= 4.8D-01, -4.6D-01, 3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 9.557852 10 C s 126 8.540383 5 C s 169 -8.363622 7 C s 14 6.053725 1 O s 314 -5.308559 12 N s 97 -4.973450 4 C s 72 -4.474798 3 O s 133 -4.278929 5 C pz 165 -4.240347 7 C s 194 -3.811950 8 C s Vector 239 Occ=0.000000D+00 E= 1.289542D+00 MO Center= 2.0D-01, 3.0D-01, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.021047 7 C s 43 10.605825 2 N s 252 8.018239 10 C s 130 -7.596527 5 C s 430 6.307478 16 N s 343 -5.803849 13 O s 281 -5.627579 11 C s 314 5.639037 12 N s 194 -5.596292 8 C s 98 5.323558 4 C px Vector 240 Occ=0.000000D+00 E= 1.294764D+00 MO Center= 2.1D-01, -3.0D-01, -4.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 12.683616 12 N s 43 -7.550337 2 N s 257 -6.707050 10 C px 343 -6.210279 13 O s 14 5.063362 1 O s 97 -5.074437 4 C s 488 5.087572 18 O s 126 4.712790 5 C s 259 -4.717218 10 C pz 194 -3.735455 8 C s Vector 241 Occ=0.000000D+00 E= 1.304429D+00 MO Center= -7.3D-01, -7.1D-01, -3.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.306625 5 C s 343 7.391690 13 O s 97 -5.859798 4 C s 165 -4.353230 7 C s 14 -4.331225 1 O s 314 -4.033516 12 N s 252 3.902659 10 C s 316 -3.848532 12 N py 72 3.688774 3 O s 372 -3.474240 14 O s Vector 242 Occ=0.000000D+00 E= 1.306429D+00 MO Center= 8.7D-02, 3.0D-01, 3.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 9.621168 10 C s 459 7.898911 17 O s 97 -7.030787 4 C s 126 -6.761250 5 C s 488 -6.738553 18 O s 343 5.814170 13 O s 431 -5.270299 16 N px 43 4.733051 2 N s 194 4.295142 8 C s 282 -4.059341 11 C px Vector 243 Occ=0.000000D+00 E= 1.313800D+00 MO Center= 2.0D+00, 2.2D-01, 4.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.182562 12 N s 372 -12.425776 14 O s 252 -8.217317 10 C s 281 7.940495 11 C s 257 -6.331758 10 C px 194 -5.822160 8 C s 317 4.979799 12 N pz 97 -4.921912 4 C s 368 4.416834 14 O s 126 4.391870 5 C s Vector 244 Occ=0.000000D+00 E= 1.323801D+00 MO Center= -8.0D-03, 6.2D-01, 1.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 11.938603 12 N s 257 -8.979882 10 C px 194 8.367343 8 C s 97 8.040368 4 C s 430 -7.178183 16 N s 223 -7.056781 9 C s 397 6.787213 15 O s 343 -6.306517 13 O s 426 -5.962193 16 N s 126 -4.961962 5 C s Vector 245 Occ=0.000000D+00 E= 1.327124D+00 MO Center= -5.8D-01, 1.2D-01, -6.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.835056 7 C s 223 -9.430144 9 C s 343 6.838107 13 O s 133 6.796295 5 C pz 165 6.748565 7 C s 194 6.059808 8 C s 130 -5.555498 5 C s 257 5.018070 10 C px 314 -4.777825 12 N s 199 4.452125 8 C px Vector 246 Occ=0.000000D+00 E= 1.340114D+00 MO Center= 7.5D-01, -2.8D-01, 1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 9.529530 13 O s 314 -8.745750 12 N s 43 -8.015340 2 N s 281 7.767584 11 C s 252 -7.699007 10 C s 397 6.482900 15 O s 459 -6.110695 17 O s 169 5.839728 7 C s 225 -5.701214 9 C py 430 5.024911 16 N s Vector 247 Occ=0.000000D+00 E= 1.347437D+00 MO Center= -1.8D-01, -6.1D-01, 2.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.202476 2 N s 281 -9.085287 11 C s 459 -6.729899 17 O s 103 6.057644 4 C py 68 5.894301 3 O s 194 5.667396 8 C s 72 -5.604670 3 O s 430 5.483005 16 N s 14 -5.240700 1 O s 372 -5.114677 14 O s Vector 248 Occ=0.000000D+00 E= 1.354839D+00 MO Center= 5.1D-01, -3.1D-02, 4.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.580940 4 C s 252 9.769913 10 C s 372 -9.281016 14 O s 343 9.006548 13 O s 126 -7.690032 5 C s 194 -6.748882 8 C s 281 -6.593308 11 C s 316 -6.596456 12 N py 317 5.729501 12 N pz 169 -5.684354 7 C s Vector 249 Occ=0.000000D+00 E= 1.358699D+00 MO Center= 1.8D-01, 6.0D-01, 2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.344423 9 C s 169 14.380336 7 C s 488 9.800567 18 O s 459 -9.187055 17 O s 133 8.331044 5 C pz 126 -8.249444 5 C s 431 7.310599 16 N px 43 7.178505 2 N s 252 -6.275075 10 C s 195 -6.211645 8 C px Vector 250 Occ=0.000000D+00 E= 1.363456D+00 MO Center= -2.0D-01, -3.6D-01, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.084838 1 O s 372 -9.648895 14 O s 281 -9.213352 11 C s 98 7.616086 4 C px 44 -7.222344 2 N px 194 7.029664 8 C s 126 6.767949 5 C s 314 6.425945 12 N s 72 -6.115378 3 O s 45 5.873498 2 N py Vector 251 Occ=0.000000D+00 E= 1.371350D+00 MO Center= -4.5D-01, -4.6D-01, -2.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 21.313000 11 C s 72 12.715529 3 O s 43 -10.516709 2 N s 194 -9.806600 8 C s 314 -9.194824 12 N s 252 -7.860273 10 C s 430 7.293666 16 N s 200 -7.048198 8 C py 98 -6.608887 4 C px 257 6.363616 10 C px Vector 252 Occ=0.000000D+00 E= 1.376324D+00 MO Center= -4.8D-01, 1.2D-01, -2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 22.871884 16 N s 169 9.914628 7 C s 43 9.454683 2 N s 459 -8.905656 17 O s 488 -8.275766 18 O s 14 -8.122464 1 O s 199 7.056309 8 C px 200 -5.969883 8 C py 130 -5.936550 5 C s 372 5.432462 14 O s Vector 253 Occ=0.000000D+00 E= 1.387853D+00 MO Center= 3.9D-02, 1.6D-01, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.755500 11 C s 97 -11.459643 4 C s 126 8.030595 5 C s 43 -7.324560 2 N s 343 -7.150173 13 O s 314 5.149519 12 N s 98 -5.054315 4 C px 132 -4.942309 5 C py 339 4.707788 13 O s 426 -4.557444 16 N s Vector 254 Occ=0.000000D+00 E= 1.400104D+00 MO Center= 4.5D-01, 3.6D-01, 1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 11.159390 12 N s 252 -9.067883 10 C s 194 -8.715016 8 C s 169 -8.140713 7 C s 223 -8.036558 9 C s 14 6.963175 1 O s 43 -6.714811 2 N s 343 -6.227186 13 O s 257 -5.338309 10 C px 401 4.781035 15 O s Vector 255 Occ=0.000000D+00 E= 1.406831D+00 MO Center= -1.9D-01, 4.6D-01, 5.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.425043 7 C s 133 6.585503 5 C pz 130 -6.530145 5 C s 199 6.302848 8 C px 281 -6.092328 11 C s 194 5.993896 8 C s 254 -5.607134 10 C py 488 -5.379628 18 O s 314 -5.302912 12 N s 431 -5.314359 16 N px Vector 256 Occ=0.000000D+00 E= 1.414532D+00 MO Center= -4.3D-01, 1.5D-01, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 12.081593 16 N s 252 11.602160 10 C s 223 -10.909950 9 C s 72 -10.025338 3 O s 225 9.629959 9 C py 14 9.148166 1 O s 459 -8.910230 17 O s 44 -7.864598 2 N px 397 -5.892265 15 O s 132 5.407818 5 C py Vector 257 Occ=0.000000D+00 E= 1.417682D+00 MO Center= -6.3D-01, 7.3D-01, -3.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 16.377582 18 O s 97 -14.298756 4 C s 431 10.580144 16 N px 459 -10.607971 17 O s 43 9.395580 2 N s 430 -9.026849 16 N s 281 8.932803 11 C s 252 -8.104943 10 C s 484 -5.973788 18 O s 372 5.209790 14 O s Vector 258 Occ=0.000000D+00 E= 1.427559D+00 MO Center= -3.8D-01, -6.1D-01, -3.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 14.896620 8 C s 126 -12.000344 5 C s 223 -10.097264 9 C s 14 -9.664380 1 O s 281 -8.765165 11 C s 43 8.369930 2 N s 431 -6.679525 16 N px 459 6.651884 17 O s 97 6.407889 4 C s 132 -6.360366 5 C py Vector 259 Occ=0.000000D+00 E= 1.433312D+00 MO Center= -4.5D-01, 5.6D-02, -4.6D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -12.301117 5 C s 97 11.937396 4 C s 194 11.322099 8 C s 43 -9.189627 2 N s 430 -6.881112 16 N s 488 6.607834 18 O s 165 -5.279602 7 C s 397 -4.909125 15 O s 484 -4.791091 18 O s 99 4.610964 4 C py Vector 260 Occ=0.000000D+00 E= 1.440044D+00 MO Center= -8.8D-01, -4.2D-01, -4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -17.729727 16 N s 43 16.509032 2 N s 72 -14.592902 3 O s 459 10.763767 17 O s 223 9.770027 9 C s 44 -8.802407 2 N px 97 -8.550638 4 C s 126 8.272173 5 C s 102 7.410528 4 C px 343 7.348295 13 O s Vector 261 Occ=0.000000D+00 E= 1.449661D+00 MO Center= -6.3D-01, 5.8D-02, -6.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.922323 4 C s 169 -11.925502 7 C s 126 -10.560435 5 C s 165 -9.633114 7 C s 488 8.910477 18 O s 430 -8.430206 16 N s 281 -5.785968 11 C s 130 5.488622 5 C s 199 -5.425497 8 C px 314 5.433624 12 N s Vector 262 Occ=0.000000D+00 E= 1.458111D+00 MO Center= 4.0D-02, -3.6D-01, -4.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.978137 4 C s 252 -7.090607 10 C s 282 6.108009 11 C px 343 -5.297608 13 O s 281 -5.007737 11 C s 194 -4.787995 8 C s 372 4.654998 14 O s 426 4.482496 16 N s 368 -4.431485 14 O s 339 4.125603 13 O s Vector 263 Occ=0.000000D+00 E= 1.465223D+00 MO Center= -5.3D-01, -2.9D-02, -6.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.568622 7 C s 97 16.572793 4 C s 126 -15.718610 5 C s 281 -13.415929 11 C s 165 11.218695 7 C s 252 10.395659 10 C s 133 9.798656 5 C pz 372 -8.667402 14 O s 459 -7.480403 17 O s 130 -7.425711 5 C s Vector 264 Occ=0.000000D+00 E= 1.468786D+00 MO Center= -1.1D-01, -5.0D-02, -2.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 19.234770 8 C s 430 -11.775609 16 N s 169 8.680208 7 C s 252 -7.666175 10 C s 459 6.746268 17 O s 72 -6.632805 3 O s 14 6.486044 1 O s 224 6.109171 9 C px 200 5.835841 8 C py 397 -5.794199 15 O s Vector 265 Occ=0.000000D+00 E= 1.484583D+00 MO Center= -5.6D-01, -2.5D-01, -6.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 19.400065 5 C s 169 -13.884299 7 C s 97 -9.820705 4 C s 254 -8.895548 10 C py 281 -8.476465 11 C s 130 7.706647 5 C s 14 -6.759937 1 O s 165 -6.608997 7 C s 44 6.548230 2 N px 133 -6.513020 5 C pz Vector 266 Occ=0.000000D+00 E= 1.494778D+00 MO Center= -4.1D-01, -6.7D-01, -5.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 11.911340 3 O s 97 11.009687 4 C s 44 10.150148 2 N px 14 -8.691055 1 O s 254 7.926493 10 C py 165 -7.788216 7 C s 68 -6.570899 3 O s 126 -6.211479 5 C s 196 -6.208657 8 C py 169 -6.160892 7 C s Vector 267 Occ=0.000000D+00 E= 1.501296D+00 MO Center= -2.2D-01, -1.2D-01, -1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.435001 5 C s 97 -8.473533 4 C s 223 -8.243050 9 C s 14 -7.646842 1 O s 44 7.151500 2 N px 459 -7.026072 17 O s 72 6.954648 3 O s 488 5.691895 18 O s 224 -4.621875 9 C px 252 4.568755 10 C s Vector 268 Occ=0.000000D+00 E= 1.506753D+00 MO Center= -3.7D-03, 3.2D-01, -1.6D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 15.439398 10 C s 223 -13.794340 9 C s 281 -12.991940 11 C s 97 12.768954 4 C s 282 10.462428 11 C px 98 10.350687 4 C px 254 7.066474 10 C py 430 5.385861 16 N s 225 5.253922 9 C py 100 5.126738 4 C pz Vector 269 Occ=0.000000D+00 E= 1.515012D+00 MO Center= -1.8D-01, 4.0D-02, -4.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 13.892026 8 C s 165 -11.625026 7 C s 97 10.713137 4 C s 169 -9.906642 7 C s 252 8.282022 10 C s 223 -8.041857 9 C s 281 -7.926552 11 C s 224 6.765890 9 C px 126 -6.606943 5 C s 195 6.301610 8 C px Vector 270 Occ=0.000000D+00 E= 1.516743D+00 MO Center= -4.2D-01, 2.6D-01, -7.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.492125 7 C s 430 11.521641 16 N s 223 10.901938 9 C s 281 8.588760 11 C s 194 -8.081699 8 C s 459 -6.964948 17 O s 130 -6.885881 5 C s 199 6.409983 8 C px 252 -6.116425 10 C s 43 4.772757 2 N s Vector 271 Occ=0.000000D+00 E= 1.533487D+00 MO Center= -3.3D-01, 1.5D-01, -4.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.336696 9 C s 252 -10.776447 10 C s 194 -6.874920 8 C s 488 -6.671698 18 O s 126 6.218347 5 C s 98 5.381400 4 C px 132 -5.322109 5 C py 484 4.788010 18 O s 459 4.460730 17 O s 430 4.428547 16 N s Vector 272 Occ=0.000000D+00 E= 1.534673D+00 MO Center= 3.6D-01, -5.9D-01, 7.7D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.451495 9 C s 97 -7.456644 4 C s 169 -7.232815 7 C s 253 6.577125 10 C px 43 -6.412122 2 N s 314 -5.328552 12 N s 282 -5.259533 11 C px 98 -4.572407 4 C px 225 -4.492048 9 C py 165 -4.045563 7 C s Vector 273 Occ=0.000000D+00 E= 1.545949D+00 MO Center= -3.5D-01, 7.2D-01, -4.6D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 18.157053 5 C s 223 -11.064197 9 C s 195 10.751081 8 C px 97 -8.902796 4 C s 224 7.604272 9 C px 43 7.234991 2 N s 196 6.188830 8 C py 197 6.177719 8 C pz 455 5.893435 17 O s 99 -5.685258 4 C py Vector 274 Occ=0.000000D+00 E= 1.559352D+00 MO Center= 4.9D-01, -3.1D-01, 9.5D-03, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 22.967628 10 C s 126 -16.445207 5 C s 223 -11.843616 9 C s 281 -10.393510 11 C s 194 9.900827 8 C s 97 8.206474 4 C s 169 7.729397 7 C s 283 -6.507127 11 C py 426 6.184765 16 N s 196 -5.222596 8 C py Vector 275 Occ=0.000000D+00 E= 1.577822D+00 MO Center= -1.0D-01, 1.7D-01, -1.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 14.649252 8 C s 126 -12.106434 5 C s 281 10.919991 11 C s 196 -7.224946 8 C py 254 5.637400 10 C py 430 -5.454354 16 N s 283 4.011870 11 C py 128 -3.855476 5 C py 427 3.799340 16 N px 129 -3.705680 5 C pz Vector 276 Occ=0.000000D+00 E= 1.586232D+00 MO Center= -1.1D+00, 1.3D-01, -7.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 25.092114 5 C s 169 -11.255043 7 C s 97 -10.840419 4 C s 252 -9.381151 10 C s 99 -7.555253 4 C py 130 6.685691 5 C s 196 6.446550 8 C py 43 -6.198987 2 N s 281 6.187251 11 C s 430 -5.816621 16 N s Vector 277 Occ=0.000000D+00 E= 1.594790D+00 MO Center= -1.7D-01, 3.5D-01, -2.9D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 14.411522 8 C s 281 -14.129621 11 C s 126 -13.734322 5 C s 97 13.125084 4 C s 223 -12.437586 9 C s 252 10.963776 10 C s 99 8.024107 4 C py 165 -7.886793 7 C s 169 -7.233818 7 C s 283 -6.131485 11 C py Vector 278 Occ=0.000000D+00 E= 1.611065D+00 MO Center= -8.1D-01, -1.7D-01, -5.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 19.903884 8 C s 252 18.287654 10 C s 126 -17.608456 5 C s 223 -12.279420 9 C s 169 10.148346 7 C s 43 8.446138 2 N s 281 -6.621217 11 C s 225 6.305472 9 C py 397 -6.249178 15 O s 130 -6.151678 5 C s Vector 279 Occ=0.000000D+00 E= 1.611701D+00 MO Center= 9.8D-04, -3.8D-01, -1.6D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 20.432791 11 C s 97 -9.248843 4 C s 165 -8.688411 7 C s 169 -8.235609 7 C s 252 -7.390029 10 C s 194 6.139808 8 C s 98 -5.716069 4 C px 129 -3.917865 5 C pz 427 -3.853920 16 N px 126 -3.817687 5 C s Vector 280 Occ=0.000000D+00 E= 1.616103D+00 MO Center= 5.8D-02, 1.2D-01, -2.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 18.930832 9 C s 97 11.277695 4 C s 165 -9.879883 7 C s 281 -9.013418 11 C s 126 -8.584926 5 C s 195 -7.652248 8 C px 169 -7.057366 7 C s 254 -5.930270 10 C py 99 5.653465 4 C py 283 -5.625285 11 C py Vector 281 Occ=0.000000D+00 E= 1.624977D+00 MO Center= -6.9D-01, 3.3D-01, -7.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.762629 11 C s 126 12.476176 5 C s 169 -10.184744 7 C s 97 -9.099933 4 C s 430 -8.177868 16 N s 254 8.073287 10 C py 223 -7.671849 9 C s 130 6.969655 5 C s 252 -5.990532 10 C s 99 -5.773642 4 C py Vector 282 Occ=0.000000D+00 E= 1.648597D+00 MO Center= -9.4D-02, 6.7D-01, -1.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.720544 11 C s 126 -8.807980 5 C s 254 6.954951 10 C py 223 -5.408378 9 C s 98 -4.875099 4 C px 128 4.880715 5 C py 196 -4.854420 8 C py 426 4.305369 16 N s 224 -4.041298 9 C px 225 3.955340 9 C py Vector 283 Occ=0.000000D+00 E= 1.655768D+00 MO Center= -8.5D-01, -1.2D+00, -3.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.112278 11 C s 252 -6.358554 10 C s 126 5.323156 5 C s 97 -5.268215 4 C s 98 -4.432296 4 C px 310 -3.486182 12 N s 282 -3.447549 11 C px 253 3.373801 10 C px 195 3.346389 8 C px 100 -2.282246 4 C pz Vector 284 Occ=0.000000D+00 E= 1.665522D+00 MO Center= -1.2D-01, 1.1D-01, -3.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -11.767177 9 C s 194 11.244141 8 C s 97 7.689658 4 C s 169 -7.676456 7 C s 126 -7.371299 5 C s 165 -6.404884 7 C s 39 -5.230134 2 N s 254 5.200264 10 C py 130 4.971276 5 C s 225 4.890047 9 C py Vector 285 Occ=0.000000D+00 E= 1.669005D+00 MO Center= 5.2D-02, -2.3D-01, -3.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 20.786307 5 C s 97 10.284309 4 C s 169 7.891290 7 C s 196 7.791130 8 C py 252 -6.957694 10 C s 43 -5.873726 2 N s 426 -4.845336 16 N s 122 -4.814456 5 C s 127 4.714045 5 C px 427 -4.547632 16 N px Vector 286 Occ=0.000000D+00 E= 1.681433D+00 MO Center= -2.0D-01, -6.4D-01, -5.9D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.191852 5 C s 430 5.891276 16 N s 194 -5.588014 8 C s 165 -5.055751 7 C s 43 4.695302 2 N s 122 -3.982654 5 C s 98 3.326926 4 C px 145 -3.295946 5 C dzz 282 3.175410 11 C px 196 2.606257 8 C py Vector 287 Occ=0.000000D+00 E= 1.691036D+00 MO Center= 1.4D-02, 2.7D-01, -3.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.486419 11 C s 169 6.214447 7 C s 254 5.176783 10 C py 165 4.932302 7 C s 252 -4.264628 10 C s 39 -4.226001 2 N s 283 3.601298 11 C py 99 -3.103977 4 C py 310 -3.048697 12 N s 130 -2.301046 5 C s Vector 288 Occ=0.000000D+00 E= 1.704131D+00 MO Center= 2.5D-01, -5.2D-01, -7.3D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.741902 5 C s 252 -7.952955 10 C s 223 6.956516 9 C s 426 -5.702178 16 N s 97 -5.362700 4 C s 39 4.834323 2 N s 196 4.719186 8 C py 254 -4.675760 10 C py 224 4.530374 9 C px 225 -4.420449 9 C py Vector 289 Occ=0.000000D+00 E= 1.714823D+00 MO Center= -8.9D-01, -1.2D-01, -4.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 12.999032 8 C s 281 -12.120399 11 C s 223 -8.137672 9 C s 126 7.156469 5 C s 252 6.907233 10 C s 97 6.630494 4 C s 98 4.676956 4 C px 165 -4.094098 7 C s 426 -3.893134 16 N s 224 3.822453 9 C px Vector 290 Occ=0.000000D+00 E= 1.720752D+00 MO Center= 5.7D-01, -8.0D-01, 2.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.840930 5 C s 223 8.049584 9 C s 310 -6.884253 12 N s 194 -6.643824 8 C s 252 -5.958261 10 C s 98 4.835622 4 C px 253 4.628035 10 C px 281 -4.353869 11 C s 287 4.358324 11 C py 283 4.053438 11 C py Vector 291 Occ=0.000000D+00 E= 1.734518D+00 MO Center= -5.5D-01, -1.3D-01, -6.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.763306 9 C s 126 -10.089082 5 C s 225 -8.656764 9 C py 426 -8.655765 16 N s 97 7.472752 4 C s 43 -6.098200 2 N s 195 -5.952034 8 C px 397 5.268733 15 O s 253 4.967000 10 C px 169 4.927661 7 C s Vector 292 Occ=0.000000D+00 E= 1.758010D+00 MO Center= -8.6D-02, 4.8D-02, -1.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 11.523491 10 C s 97 6.825566 4 C s 283 -6.015798 11 C py 223 -5.879901 9 C s 165 -5.495788 7 C s 225 5.014841 9 C py 98 -4.916715 4 C px 99 4.938137 4 C py 129 -4.864377 5 C pz 281 -4.104781 11 C s Vector 293 Occ=0.000000D+00 E= 1.767785D+00 MO Center= 3.1D-01, 4.1D-01, 2.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 16.179456 9 C s 194 -12.182187 8 C s 126 11.198747 5 C s 253 9.318661 10 C px 252 -9.254904 10 C s 225 -8.522143 9 C py 310 -7.822069 12 N s 224 -7.052436 9 C px 281 6.838181 11 C s 196 6.671214 8 C py Vector 294 Occ=0.000000D+00 E= 1.776773D+00 MO Center= -4.5D-01, -4.3D-01, -5.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.762593 5 C s 196 10.025261 8 C py 225 -9.760462 9 C py 252 -9.772656 10 C s 223 6.889910 9 C s 194 -5.275889 8 C s 254 -5.230211 10 C py 169 -4.954031 7 C s 253 4.909893 10 C px 426 -4.932406 16 N s Vector 295 Occ=0.000000D+00 E= 1.789260D+00 MO Center= 5.5D-01, -4.0D-01, -2.6D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -9.594805 9 C s 194 8.878169 8 C s 281 -8.112271 11 C s 253 -7.278144 10 C px 310 6.628774 12 N s 225 5.637567 9 C py 282 5.386612 11 C px 126 -5.011762 5 C s 98 4.891919 4 C px 97 3.951604 4 C s Vector 296 Occ=0.000000D+00 E= 1.809582D+00 MO Center= -7.2D-01, 4.8D-02, -5.6D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.854512 5 C s 97 -10.848516 4 C s 127 6.542276 5 C px 122 -6.300950 5 C s 281 5.508010 11 C s 310 -5.191770 12 N s 140 -4.743153 5 C dxx 169 4.651790 7 C s 99 -3.888305 4 C py 145 -3.903473 5 C dzz Vector 297 Occ=0.000000D+00 E= 1.815085D+00 MO Center= -4.2D-01, 1.6D-01, -4.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -9.588460 9 C s 195 8.791628 8 C px 224 8.325613 9 C px 281 -8.298016 11 C s 310 6.356299 12 N s 252 5.493842 10 C s 253 -5.342200 10 C px 97 4.998475 4 C s 197 4.511066 8 C pz 126 3.900647 5 C s Vector 298 Occ=0.000000D+00 E= 1.824061D+00 MO Center= 5.3D-01, -2.3D-01, 1.7D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.266470 5 C s 224 6.070693 9 C px 97 -5.868718 4 C s 194 5.468141 8 C s 196 5.190425 8 C py 254 -4.979245 10 C py 165 -4.860514 7 C s 98 -4.279672 4 C px 282 -4.257769 11 C px 430 -4.116876 16 N s Vector 299 Occ=0.000000D+00 E= 1.828534D+00 MO Center= 7.5D-02, 4.0D-01, -7.8D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.897438 10 C s 39 -4.831135 2 N s 196 -4.832219 8 C py 430 4.368960 16 N s 126 4.246591 5 C s 311 4.085294 12 N px 225 3.893858 9 C py 253 3.788755 10 C px 99 -3.756456 4 C py 310 -3.649218 12 N s Vector 300 Occ=0.000000D+00 E= 1.852126D+00 MO Center= -7.7D-01, -2.5D-01, -9.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 14.766791 7 C s 126 -11.254061 5 C s 161 -6.946911 7 C s 223 5.838982 9 C s 182 -4.966970 7 C dyy 122 4.788275 5 C s 179 -4.599551 7 C dxx 43 4.161887 2 N s 102 4.078389 4 C px 282 -3.982356 11 C px Vector 301 Occ=0.000000D+00 E= 1.862135D+00 MO Center= -1.4D-01, -6.9D-02, -1.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.226093 5 C s 252 6.124413 10 C s 165 -4.460956 7 C s 122 -4.371963 5 C s 426 -4.378353 16 N s 194 3.932560 8 C s 223 -3.405196 9 C s 140 -3.078893 5 C dxx 281 -2.905608 11 C s 145 -2.829307 5 C dzz Vector 302 Occ=0.000000D+00 E= 1.900168D+00 MO Center= 2.1D-02, 2.2D-01, -7.4D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.420120 9 C s 126 8.696700 5 C s 195 -6.194348 8 C px 194 -4.991754 8 C s 224 -4.430748 9 C px 426 -4.411276 16 N s 253 4.285281 10 C px 225 -4.231433 9 C py 39 -4.199542 2 N s 99 -3.907691 4 C py Vector 303 Occ=0.000000D+00 E= 1.916472D+00 MO Center= 2.2D-01, -1.1D-01, 1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.099876 8 C s 253 -5.925977 10 C px 314 5.134067 12 N s 165 4.857548 7 C s 426 -4.453058 16 N s 126 -4.318743 5 C s 252 4.169045 10 C s 281 -4.127129 11 C s 428 4.031733 16 N py 223 -3.595957 9 C s Vector 304 Occ=0.000000D+00 E= 1.944405D+00 MO Center= 1.1D+00, 1.1D-01, 3.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.842452 5 C s 310 -4.330466 12 N s 97 -3.711461 4 C s 165 -3.656628 7 C s 122 -3.383662 5 C s 253 -3.183798 10 C px 195 3.087156 8 C px 99 -3.043202 4 C py 314 2.919937 12 N s 254 -2.828043 10 C py Vector 305 Occ=0.000000D+00 E= 1.948016D+00 MO Center= 8.3D-01, -8.0D-01, 8.7D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.780629 11 C s 126 -6.555099 5 C s 99 -5.944763 4 C py 310 5.795839 12 N s 39 -4.583576 2 N s 314 -4.056450 12 N s 194 3.770427 8 C s 311 -3.659663 12 N px 140 3.401133 5 C dxx 122 3.223431 5 C s Vector 306 Occ=0.000000D+00 E= 1.957807D+00 MO Center= 5.6D-01, -4.5D-01, 1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.605400 8 C s 252 10.392144 10 C s 223 -10.089037 9 C s 253 -9.612067 10 C px 281 -9.574723 11 C s 97 8.820954 4 C s 310 8.485087 12 N s 225 6.914675 9 C py 126 -6.457127 5 C s 196 -4.935355 8 C py Vector 307 Occ=0.000000D+00 E= 1.990781D+00 MO Center= -7.3D-01, 5.3D-01, -1.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.925075 9 C s 426 -8.934637 16 N s 196 8.630858 8 C py 195 -8.318081 8 C px 428 5.853673 16 N py 252 -5.666076 10 C s 225 -5.197770 9 C py 39 4.806589 2 N s 99 4.357887 4 C py 224 -3.520144 9 C px Vector 308 Occ=0.000000D+00 E= 2.014064D+00 MO Center= -3.9D-01, -7.9D-01, -1.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.755369 5 C s 310 7.913263 12 N s 314 -6.590202 12 N s 223 4.990627 9 C s 426 -4.993188 16 N s 196 4.583932 8 C py 165 -4.237496 7 C s 195 -3.580397 8 C px 225 -3.548392 9 C py 39 3.452823 2 N s Vector 309 Occ=0.000000D+00 E= 2.033422D+00 MO Center= -7.3D-01, 2.7D-01, -2.1D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 18.106408 16 N s 39 -10.619080 2 N s 196 -8.497989 8 C py 223 -6.578443 9 C s 430 -6.139884 16 N s 99 -5.510977 4 C py 225 5.443381 9 C py 43 4.843471 2 N s 252 4.420699 10 C s 422 -4.059373 16 N s Vector 310 Occ=0.000000D+00 E= 2.048465D+00 MO Center= -2.9D-01, -6.4D-01, -6.1D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 12.697380 16 N s 39 12.348512 2 N s 310 -10.328291 12 N s 281 -7.690739 11 C s 98 7.462856 4 C px 41 6.230117 2 N py 169 -5.577556 7 C s 43 -5.497905 2 N s 253 4.433550 10 C px 314 4.400058 12 N s Vector 311 Occ=0.000000D+00 E= 2.048976D+00 MO Center= -8.3D-01, -1.5D+00, -2.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 15.952455 2 N s 43 -8.155017 2 N s 99 6.355259 4 C py 169 -4.818358 7 C s 97 -3.906721 4 C s 130 3.785297 5 C s 40 3.680920 2 N px 35 -3.566359 2 N s 281 3.298990 11 C s 58 -3.075346 2 N dzz Vector 312 Occ=0.000000D+00 E= 2.075657D+00 MO Center= -1.3D+00, 3.1D-01, -4.4D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 9.759189 5 C py 426 8.635854 16 N s 194 -7.056629 8 C s 98 -4.737121 4 C px 195 3.875048 8 C px 99 3.784124 4 C py 97 3.639559 4 C s 254 -3.354331 10 C py 39 -3.108575 2 N s 310 -3.004562 12 N s Vector 313 Occ=0.000000D+00 E= 2.088137D+00 MO Center= -4.3D-01, 8.0D-01, 8.2D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.546137 9 C s 195 -9.421671 8 C px 281 5.765715 11 C s 224 -5.537968 9 C px 97 -4.637146 4 C s 197 -4.594240 8 C pz 126 -4.551826 5 C s 98 -4.330072 4 C px 196 -4.300332 8 C py 194 -3.777356 8 C s Vector 314 Occ=0.000000D+00 E= 2.103037D+00 MO Center= -1.7D-01, 1.3D+00, 2.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.120039 2 N s 128 -5.483614 5 C py 281 -4.488109 11 C s 426 -4.237185 16 N s 194 3.731591 8 C s 98 3.629340 4 C px 401 -3.608492 15 O s 546 3.524558 23 H s 196 -3.058913 8 C py 252 2.999925 10 C s Vector 315 Occ=0.000000D+00 E= 2.108916D+00 MO Center= -3.9D-03, -3.0D-01, 5.7D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.374182 11 C s 98 -8.344316 4 C px 169 -6.138373 7 C s 194 -5.928308 8 C s 252 -5.889990 10 C s 253 5.301497 10 C px 224 -4.794525 9 C px 430 -4.392689 16 N s 223 4.212572 9 C s 130 4.145989 5 C s Vector 316 Occ=0.000000D+00 E= 2.123589D+00 MO Center= -3.8D-01, -4.6D-01, -1.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.223823 5 C s 195 5.784768 8 C px 196 5.070563 8 C py 39 4.994572 2 N s 97 -4.780947 4 C s 99 -4.750609 4 C py 129 4.586065 5 C pz 98 4.463840 4 C px 223 -4.441154 9 C s 112 3.791680 4 C dxy Vector 317 Occ=0.000000D+00 E= 2.143913D+00 MO Center= 5.6D-01, 9.4D-01, 4.7D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.637371 5 C s 223 -4.339583 9 C s 169 3.532901 7 C s 430 3.371798 16 N s 122 -3.314970 5 C s 546 2.993206 23 H s 130 -2.953643 5 C s 252 2.839619 10 C s 99 -2.755503 4 C py 401 -2.700814 15 O s Vector 318 Occ=0.000000D+00 E= 2.151120D+00 MO Center= -1.0D-01, 4.1D-01, 4.0D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.602983 5 C s 196 7.619549 8 C py 310 7.106833 12 N s 169 6.943998 7 C s 281 -5.774974 11 C s 426 -4.883029 16 N s 253 -3.956494 10 C px 99 -3.729669 4 C py 223 -3.691360 9 C s 127 3.657487 5 C px Vector 319 Occ=0.000000D+00 E= 2.187506D+00 MO Center= 8.1D-01, -1.5D-01, 3.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 5.749110 10 C py 281 4.876353 11 C s 310 4.305110 12 N s 223 -3.733984 9 C s 295 3.581603 11 C dxx 97 -2.710941 4 C s 283 2.704494 11 C py 313 -2.661226 12 N pz 128 -2.555115 5 C py 297 2.536556 11 C dxz Vector 320 Occ=0.000000D+00 E= 2.221103D+00 MO Center= 2.6D-01, -7.7D-01, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.532276 9 C s 126 3.380622 5 C s 194 -2.640686 8 C s 195 -2.378445 8 C px 169 2.349338 7 C s 112 -2.293011 4 C dxy 430 2.276035 16 N s 296 -1.933604 11 C dxy 133 1.782175 5 C pz 281 -1.769143 11 C s Vector 321 Occ=0.000000D+00 E= 2.235535D+00 MO Center= 2.0D-01, -1.0D-01, 2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.847457 11 C s 97 -5.710156 4 C s 252 -4.556432 10 C s 254 4.372698 10 C py 98 -4.040439 4 C px 223 -3.935041 9 C s 283 3.881091 11 C py 99 -3.182706 4 C py 195 2.582097 8 C px 39 -2.292328 2 N s Vector 322 Occ=0.000000D+00 E= 2.262744D+00 MO Center= 1.8D-01, -3.2D-01, 1.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.162522 11 C s 97 -5.702779 4 C s 426 -5.505340 16 N s 252 -4.526043 10 C s 126 3.984259 5 C s 253 3.820327 10 C px 310 -3.358229 12 N s 39 -3.106212 2 N s 98 -3.045305 4 C px 296 2.992229 11 C dxy Vector 323 Occ=0.000000D+00 E= 2.298671D+00 MO Center= 9.2D-02, 7.8D-01, 2.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 15.063664 16 N s 196 -6.398264 8 C py 223 -6.188691 9 C s 126 -5.994230 5 C s 535 4.851396 22 H s 296 4.669934 11 C dxy 225 4.558823 9 C py 401 -4.205527 15 O s 281 4.081728 11 C s 195 3.398413 8 C px Vector 324 Occ=0.000000D+00 E= 2.329669D+00 MO Center= 3.9D-02, 1.1D-01, 1.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.160274 2 N s 238 -3.695923 9 C dxy 314 2.933098 12 N s 126 -2.492154 5 C s 209 -2.431265 8 C dxy 266 2.437298 10 C dxx 99 2.354656 4 C py 281 -2.337055 11 C s 252 2.183932 10 C s 53 -2.139109 2 N dxx Vector 325 Occ=0.000000D+00 E= 2.354507D+00 MO Center= 9.0D-01, 2.8D-01, 5.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 8.159578 12 N s 426 6.445148 16 N s 225 4.191743 9 C py 196 -3.721857 8 C py 401 -3.438926 15 O s 43 -3.236095 2 N s 169 -3.155757 7 C s 329 -2.795158 12 N dzz 535 -2.673511 22 H s 546 2.601197 23 H s Vector 326 Occ=0.000000D+00 E= 2.368393D+00 MO Center= -4.0D-01, 4.7D-01, 1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 2.439251 10 C s 281 -2.365481 11 C s 97 2.276375 4 C s 535 -2.064835 22 H s 310 -2.002711 12 N s 298 1.801208 11 C dyy 277 1.757425 11 C s 430 1.728609 16 N s 324 1.705905 12 N dxx 43 -1.529485 2 N s Vector 327 Occ=0.000000D+00 E= 2.388018D+00 MO Center= 4.4D-01, -1.2D+00, 1.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 3.814568 12 N s 535 3.668503 22 H s 314 3.569004 12 N s 281 3.330082 11 C s 426 3.125472 16 N s 169 3.000339 7 C s 372 -2.995475 14 O s 266 2.946411 10 C dxx 298 -2.879718 11 C dyy 324 -2.884326 12 N dxx Vector 328 Occ=0.000000D+00 E= 2.414503D+00 MO Center= -2.9D-01, 9.0D-02, 3.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.915861 2 N s 223 4.827691 9 C s 99 2.991294 4 C py 126 -2.761396 5 C s 535 2.501021 22 H s 266 2.407854 10 C dxx 298 -2.406850 11 C dyy 53 -2.338418 2 N dxx 254 -2.233628 10 C py 238 -2.210022 9 C dxy Vector 329 Occ=0.000000D+00 E= 2.432762D+00 MO Center= 1.1D+00, -8.6D-02, 5.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 5.635768 16 N s 281 4.734631 11 C s 314 -4.394607 12 N s 252 -3.851211 10 C s 39 3.629028 2 N s 257 3.128860 10 C px 310 -2.690422 12 N s 223 2.588526 9 C s 253 2.273272 10 C px 327 1.860679 12 N dyy Vector 330 Occ=0.000000D+00 E= 2.448297D+00 MO Center= 5.1D-01, 6.8D-01, 3.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.349021 16 N s 43 -2.715629 2 N s 397 -2.656629 15 O s 267 -2.619982 10 C dxy 225 2.588251 9 C py 440 -2.230212 16 N dxx 298 2.069788 11 C dyy 325 -2.045716 12 N dxy 314 2.001298 12 N s 535 -1.977847 22 H s Vector 331 Occ=0.000000D+00 E= 2.484315D+00 MO Center= 2.7D-01, 5.1D-01, 3.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.716884 12 N s 397 -5.063860 15 O s 225 4.724473 9 C py 126 -4.061115 5 C s 238 3.925107 9 C dxy 455 -3.490853 17 O s 252 3.268131 10 C s 196 -3.051699 8 C py 209 3.019336 8 C dxy 267 -3.002038 10 C dxy Vector 332 Occ=0.000000D+00 E= 2.532682D+00 MO Center= 9.7D-01, 1.5D+00, 7.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 14.643331 15 O s 426 -5.960425 16 N s 225 -5.416492 9 C py 252 -5.429072 10 C s 398 -5.417387 15 O px 545 -4.770812 23 H s 196 4.316718 8 C py 240 -4.222180 9 C dyy 430 3.993087 16 N s 126 3.745533 5 C s Vector 333 Occ=0.000000D+00 E= 2.573854D+00 MO Center= -5.6D-01, 9.2D-01, 3.0D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.470424 5 C s 296 4.993354 11 C dxy 455 -4.601667 17 O s 430 -4.444009 16 N s 39 -4.385380 2 N s 99 -4.340665 4 C py 112 3.745722 4 C dxy 281 3.579362 11 C s 194 -3.418919 8 C s 283 3.417672 11 C py Vector 334 Occ=0.000000D+00 E= 2.608202D+00 MO Center= 1.1D+00, 1.0D+00, 7.8D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 6.170239 17 O s 252 5.823884 10 C s 314 -5.302396 12 N s 223 -5.232923 9 C s 194 4.967103 8 C s 397 -4.416191 15 O s 368 -4.196975 14 O s 225 4.089226 9 C py 195 4.014780 8 C px 310 3.874756 12 N s Vector 335 Occ=0.000000D+00 E= 2.631222D+00 MO Center= 1.4D+00, 4.6D-01, 6.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 -5.802890 15 O s 225 5.346485 9 C py 401 -4.524267 15 O s 224 4.257455 9 C px 368 4.126490 14 O s 194 3.993531 8 C s 253 -3.695197 10 C px 39 -3.634475 2 N s 399 3.220621 15 O py 314 3.078241 12 N s Vector 336 Occ=0.000000D+00 E= 2.638012D+00 MO Center= -4.3D-01, 8.7D-01, 1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 5.440237 17 O s 169 5.260816 7 C s 430 4.989433 16 N s 39 -4.512923 2 N s 428 -4.420270 16 N py 68 4.144220 3 O s 126 -3.736100 5 C s 339 3.600763 13 O s 223 -3.448818 9 C s 43 3.098025 2 N s Vector 337 Occ=0.000000D+00 E= 2.648936D+00 MO Center= -8.0D-01, -1.4D+00, -1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.506697 2 N s 10 -5.870889 1 O s 43 -5.695669 2 N s 68 -5.402050 3 O s 455 4.518647 17 O s 126 4.058351 5 C s 195 3.572064 8 C px 430 3.311059 16 N s 428 -3.165174 16 N py 314 2.956917 12 N s Vector 338 Occ=0.000000D+00 E= 2.667289D+00 MO Center= 1.9D+00, -9.1D-02, 7.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -6.642360 13 O s 126 6.130481 5 C s 368 5.231700 14 O s 10 4.165262 1 O s 312 4.107119 12 N py 313 -3.531035 12 N pz 372 3.080945 14 O s 40 -2.686111 2 N px 340 2.436046 13 O px 343 -2.312886 13 O s Vector 339 Occ=0.000000D+00 E= 2.680450D+00 MO Center= -1.9D+00, 9.8D-01, -3.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 8.632008 18 O s 426 -6.414225 16 N s 427 5.531232 16 N px 195 -4.883322 8 C px 223 4.757926 9 C s 485 4.571608 18 O px 128 -4.113339 5 C py 68 -3.987142 3 O s 169 3.693491 7 C s 39 3.460667 2 N s Vector 340 Occ=0.000000D+00 E= 2.696674D+00 MO Center= -7.1D-01, -2.0D+00, -2.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.809656 1 O s 68 -7.201267 3 O s 40 -6.946970 2 N px 281 -6.316673 11 C s 98 6.007314 4 C px 41 4.312855 2 N py 12 3.577284 1 O py 69 -3.454652 3 O px 339 3.445954 13 O s 169 -3.182247 7 C s Vector 341 Occ=0.000000D+00 E= 2.726183D+00 MO Center= -3.4D-01, 6.4D-01, 1.1D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.146411 8 C s 430 -7.375370 16 N s 314 4.337486 12 N s 296 4.254444 11 C dxy 484 -4.191812 18 O s 223 -4.117974 9 C s 126 -4.005790 5 C s 253 -3.717545 10 C px 459 3.531065 17 O s 535 3.354977 22 H s Vector 342 Occ=0.000000D+00 E= 2.744131D+00 MO Center= 4.3D-01, 5.4D-01, 3.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.378672 4 C dxy 267 3.173420 10 C dxy 43 3.017579 2 N s 545 -2.885339 23 H s 240 2.853130 9 C dyy 399 2.702892 15 O py 223 -2.668724 9 C s 229 2.660118 9 C py 296 2.611035 11 C dxy 546 2.548305 23 H s Vector 343 Occ=0.000000D+00 E= 2.755693D+00 MO Center= 2.0D+00, 4.3D-01, 8.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.776627 12 N s 223 -5.784689 9 C s 252 4.039835 10 C s 257 -3.895590 10 C px 97 3.393117 4 C s 368 3.401403 14 O s 281 -3.353768 11 C s 343 -3.181333 13 O s 397 -3.166326 15 O s 224 2.977121 9 C px Vector 344 Occ=0.000000D+00 E= 2.799627D+00 MO Center= 3.5D-01, 4.1D-01, 2.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 4.060518 16 N s 426 3.577240 16 N s 238 -3.380274 9 C dxy 252 3.383630 10 C s 459 -2.984613 17 O s 126 -2.924313 5 C s 281 -2.913418 11 C s 196 -2.891935 8 C py 314 -2.760419 12 N s 209 -2.688868 8 C dxy Vector 345 Occ=0.000000D+00 E= 2.819963D+00 MO Center= -9.8D-01, -2.2D+00, -4.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.081008 2 N s 39 5.270799 2 N s 430 -3.884635 16 N s 72 -3.743693 3 O s 97 -3.494891 4 C s 223 3.460205 9 C s 281 -3.363260 11 C s 14 -3.125144 1 O s 103 3.019605 4 C py 41 2.793220 2 N py Vector 346 Occ=0.000000D+00 E= 2.891727D+00 MO Center= -5.1D-01, -3.3D-01, -4.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.044179 7 C s 43 5.408901 2 N s 130 -5.271644 5 C s 133 4.648144 5 C pz 281 -3.706437 11 C s 102 3.571520 4 C px 397 3.584667 15 O s 72 -3.303464 3 O s 39 2.945369 2 N s 426 -2.649834 16 N s Vector 347 Occ=0.000000D+00 E= 2.915885D+00 MO Center= -9.9D-01, 1.6D+00, -2.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 6.352052 7 C s 397 -5.899980 15 O s 426 5.880451 16 N s 430 5.121870 16 N s 133 4.031085 5 C pz 126 3.905797 5 C s 130 -3.912250 5 C s 225 3.114586 9 C py 545 2.898597 23 H s 488 -2.753305 18 O s Vector 348 Occ=0.000000D+00 E= 2.966407D+00 MO Center= -2.2D-01, 1.8D-01, -4.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.192900 5 C s 224 3.871681 9 C px 194 3.544240 8 C s 281 -3.289979 11 C s 257 -3.271233 10 C px 397 2.631004 15 O s 195 2.615571 8 C px 223 -2.406916 9 C s 97 -2.389344 4 C s 430 -2.390027 16 N s Vector 349 Occ=0.000000D+00 E= 2.998386D+00 MO Center= -7.3D-01, -3.8D-01, -1.2D+00, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.622584 5 C s 281 -8.706381 11 C s 98 5.977585 4 C px 195 5.361181 8 C px 196 4.492039 8 C py 43 -4.248938 2 N s 194 -4.224913 8 C s 223 -3.974123 9 C s 282 3.810842 11 C px 197 3.750125 8 C pz Vector 350 Occ=0.000000D+00 E= 3.026714D+00 MO Center= -5.5D-01, 4.0D-01, -8.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.261680 5 C s 430 -5.299602 16 N s 97 -5.032032 4 C s 132 3.808742 5 C py 99 -3.747215 4 C py 223 -3.717043 9 C s 98 3.628244 4 C px 525 3.098190 21 H s 169 -2.949571 7 C s 128 -2.735353 5 C py Vector 351 Occ=0.000000D+00 E= 3.044050D+00 MO Center= 2.9D-01, 1.1D+00, 1.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 4.790886 23 H s 223 -3.309393 9 C s 200 2.869914 8 C py 169 2.755151 7 C s 39 -2.490658 2 N s 545 -2.299718 23 H s 455 2.272673 17 O s 397 -2.102487 15 O s 432 -2.103932 16 N py 229 -2.035842 9 C py Vector 352 Occ=0.000000D+00 E= 3.063141D+00 MO Center= 5.1D-02, 3.5D-01, 5.5D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.842202 5 C s 281 4.096505 11 C s 97 -3.033567 4 C s 252 -2.769581 10 C s 314 -2.746558 12 N s 99 -2.162680 4 C py 283 2.108769 11 C py 372 2.055018 14 O s 310 -1.843105 12 N s 39 -1.579276 2 N s Vector 353 Occ=0.000000D+00 E= 3.072409D+00 MO Center= -4.7D-01, 2.9D-01, -1.0D+00, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.428017 7 C s 126 -7.426950 5 C s 194 5.591531 8 C s 130 -4.573317 5 C s 281 4.284257 11 C s 43 3.724465 2 N s 430 3.668742 16 N s 133 3.594964 5 C pz 102 3.556290 4 C px 98 -3.262706 4 C px Vector 354 Occ=0.000000D+00 E= 3.093362D+00 MO Center= 2.9D-01, -2.4D-01, 2.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.478267 5 C s 223 4.155126 9 C s 426 -3.175150 16 N s 252 -3.100310 10 C s 225 -2.873985 9 C py 194 -2.800238 8 C s 314 2.371423 12 N s 195 -2.354695 8 C px 401 2.316930 15 O s 196 2.285504 8 C py Vector 355 Occ=0.000000D+00 E= 3.151202D+00 MO Center= 1.9D-02, -4.2D-01, -2.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -5.311575 9 C s 97 5.094141 4 C s 281 -5.005124 11 C s 252 3.914019 10 C s 253 -3.566172 10 C px 147 -3.251505 6 H s 282 3.185077 11 C px 535 -3.136460 22 H s 277 3.100576 11 C s 14 3.012777 1 O s Vector 356 Occ=0.000000D+00 E= 3.168781D+00 MO Center= -1.7D-01, -6.9D-02, -1.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.216668 9 C s 252 -2.547101 10 C s 14 -2.084425 1 O s 126 1.700684 5 C s 43 1.624867 2 N s 254 -1.564706 10 C py 281 1.559047 11 C s 147 -1.521056 6 H s 44 1.406449 2 N px 100 -1.236585 4 C pz Vector 357 Occ=0.000000D+00 E= 3.196576D+00 MO Center= 6.5D-02, -4.7D-02, -3.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.171216 11 C s 254 2.858418 10 C py 283 2.536942 11 C py 252 -2.437842 10 C s 97 -2.393773 4 C s 515 -2.351785 20 H s 165 2.317165 7 C s 43 -1.714510 2 N s 223 -1.670938 9 C s 535 1.621679 22 H s Vector 358 Occ=0.000000D+00 E= 3.219190D+00 MO Center= -5.1D-01, -1.8D-01, -5.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -9.426949 5 C s 97 9.256609 4 C s 194 8.084092 8 C s 281 -7.556003 11 C s 252 5.014780 10 C s 165 -4.890024 7 C s 223 -3.779902 9 C s 253 -3.629223 10 C px 283 -3.556883 11 C py 14 3.378148 1 O s Vector 359 Occ=0.000000D+00 E= 3.296149D+00 MO Center= 1.2D-01, 1.5D-02, -5.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.148199 12 N s 430 4.535353 16 N s 281 -3.754302 11 C s 339 3.628597 13 O s 43 -3.547188 2 N s 372 -3.343400 14 O s 194 3.282351 8 C s 368 3.221208 14 O s 343 -3.002707 13 O s 455 2.769163 17 O s Vector 360 Occ=0.000000D+00 E= 3.299803D+00 MO Center= 2.6D-01, -2.5D-01, -1.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.088089 12 N s 372 -4.772260 14 O s 281 3.824912 11 C s 368 3.616957 14 O s 147 -3.392590 6 H s 126 3.284376 5 C s 339 2.982888 13 O s 165 -2.866085 7 C s 257 -2.648775 10 C px 343 -2.608982 13 O s Vector 361 Occ=0.000000D+00 E= 3.303681D+00 MO Center= -4.5D-01, 1.6D-01, -6.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.473979 16 N s 43 -4.256212 2 N s 459 -4.161272 17 O s 97 -3.944892 4 C s 72 3.617920 3 O s 223 3.084327 9 C s 455 2.765467 17 O s 343 2.540128 13 O s 254 -2.449268 10 C py 200 -2.312447 8 C py Vector 362 Occ=0.000000D+00 E= 3.318700D+00 MO Center= 1.2D-01, -3.3D-01, -4.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.622321 12 N s 43 -6.884771 2 N s 126 -6.916847 5 C s 430 -6.684459 16 N s 343 -4.906583 13 O s 257 -4.445191 10 C px 14 3.962971 1 O s 10 -3.856742 1 O s 339 3.757730 13 O s 488 3.749018 18 O s Vector 363 Occ=0.000000D+00 E= 3.346549D+00 MO Center= -7.6D-01, 7.4D-01, -7.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.226494 16 N s 459 -6.179133 17 O s 455 6.047766 17 O s 126 3.191561 5 C s 368 2.830290 14 O s 43 -2.528849 2 N s 488 -2.445886 18 O s 200 -1.969134 8 C py 372 -1.962034 14 O s 432 1.938166 16 N py Vector 364 Occ=0.000000D+00 E= 3.355415D+00 MO Center= 2.8D+00, -7.3D-02, 1.0D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 12.387577 13 O s 372 -12.238290 14 O s 368 9.740631 14 O s 339 -9.511198 13 O s 316 -6.898905 12 N py 317 5.901906 12 N pz 223 -3.621362 9 C s 397 -3.365158 15 O s 430 -2.798350 16 N s 252 2.716339 10 C s Vector 365 Occ=0.000000D+00 E= 3.368858D+00 MO Center= -7.6D-01, -1.4D-01, -4.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.839059 2 N s 459 -8.635979 17 O s 455 7.276623 17 O s 72 -5.771963 3 O s 430 5.641597 16 N s 68 5.122289 3 O s 223 -5.111057 9 C s 281 -4.256150 11 C s 14 -4.218302 1 O s 126 -4.228835 5 C s Vector 366 Occ=0.000000D+00 E= 3.389887D+00 MO Center= -1.3D+00, -1.9D+00, -5.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 13.208656 3 O s 14 -11.685636 1 O s 68 -9.535572 3 O s 44 8.588320 2 N px 10 8.182770 1 O s 488 -5.631008 18 O s 484 5.402874 18 O s 45 -4.282247 2 N py 46 3.843420 2 N pz 430 3.602693 16 N s Vector 367 Occ=0.000000D+00 E= 3.396223D+00 MO Center= -1.2D+00, 1.0D+00, -1.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 13.236640 18 O s 484 -9.705264 18 O s 431 6.550280 16 N px 459 -6.426178 17 O s 430 -6.187380 16 N s 14 -4.684468 1 O s 72 4.361645 3 O s 397 -3.942337 15 O s 455 3.603058 17 O s 432 3.493144 16 N py Vector 368 Occ=0.000000D+00 E= 3.409342D+00 MO Center= 5.3D-01, -4.2D-01, 6.7D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.256843 11 C s 126 4.289229 5 C s 223 4.140411 9 C s 314 -3.417736 12 N s 43 -3.184412 2 N s 430 -3.052696 16 N s 72 2.960224 3 O s 253 2.930422 10 C px 339 -2.903307 13 O s 165 -2.866528 7 C s Vector 369 Occ=0.000000D+00 E= 3.419217D+00 MO Center= -1.9D-01, 1.7D-01, -3.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.359951 17 O s 72 -6.608576 3 O s 455 -6.394043 17 O s 488 -5.769493 18 O s 68 5.342527 3 O s 43 4.937818 2 N s 397 -4.524158 15 O s 430 -4.385338 16 N s 432 -4.278609 16 N py 431 -4.178740 16 N px Vector 370 Occ=0.000000D+00 E= 3.433253D+00 MO Center= 2.8D-01, -3.5D-01, 1.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.291454 1 O s 10 -5.271088 1 O s 314 -3.819887 12 N s 43 -3.381458 2 N s 194 3.269133 8 C s 223 2.774640 9 C s 44 -2.738223 2 N px 281 2.737262 11 C s 45 2.595251 2 N py 372 2.602015 14 O s Vector 371 Occ=0.000000D+00 E= 3.441480D+00 MO Center= -3.4D-02, -4.3D-01, -2.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.736018 2 N s 126 -7.462241 5 C s 14 -6.213384 1 O s 10 4.806960 1 O s 281 -4.730433 11 C s 103 4.366203 4 C py 132 -4.256483 5 C py 194 3.684141 8 C s 459 3.428825 17 O s 99 3.083366 4 C py Vector 372 Occ=0.000000D+00 E= 3.462337D+00 MO Center= 1.5D-01, -4.2D-02, 7.9D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.478342 5 C s 252 -8.789600 10 C s 196 6.949079 8 C py 397 6.246008 15 O s 97 -5.884686 4 C s 194 -5.752567 8 C s 484 -5.564412 18 O s 225 -5.302695 9 C py 488 4.596747 18 O s 281 3.875728 11 C s Vector 373 Occ=0.000000D+00 E= 3.475230D+00 MO Center= 3.7D-01, 2.9D-01, 9.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 10.410605 15 O s 194 -7.677700 8 C s 281 6.881627 11 C s 223 6.101172 9 C s 225 -5.561850 9 C py 252 -5.358288 10 C s 224 -4.955981 9 C px 165 4.331946 7 C s 195 -4.070795 8 C px 226 -3.844352 9 C pz Vector 374 Occ=0.000000D+00 E= 3.495177D+00 MO Center= -1.4D-01, 1.3D-01, -2.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -4.581855 5 C s 97 4.213294 4 C s 430 3.759137 16 N s 223 -3.544460 9 C s 43 -2.954283 2 N s 10 -2.931972 1 O s 99 2.898213 4 C py 14 2.716320 1 O s 224 2.683179 9 C px 343 -2.488561 13 O s Vector 375 Occ=0.000000D+00 E= 3.508626D+00 MO Center= -2.8D-01, -5.0D-01, -3.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.885273 11 C s 430 6.618530 16 N s 97 -5.910636 4 C s 283 4.001853 11 C py 488 -3.841110 18 O s 252 -3.767057 10 C s 484 3.488265 18 O s 99 -3.148445 4 C py 253 3.052006 10 C px 426 2.886664 16 N s Vector 376 Occ=0.000000D+00 E= 3.545570D+00 MO Center= -1.4D-01, 4.5D-01, -1.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.235816 9 C s 43 6.083870 2 N s 397 4.466731 15 O s 252 -4.399931 10 C s 97 -3.744346 4 C s 225 -3.698884 9 C py 196 2.971911 8 C py 194 -2.900234 8 C s 72 -2.845043 3 O s 126 2.714474 5 C s Vector 377 Occ=0.000000D+00 E= 3.547749D+00 MO Center= 6.0D-02, -3.5D-01, -1.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.488671 5 C s 281 -6.068925 11 C s 223 -5.957237 9 C s 169 -5.888820 7 C s 165 -5.221593 7 C s 97 3.450885 4 C s 130 2.963316 5 C s 98 2.893558 4 C px 314 2.836171 12 N s 282 2.784875 11 C px Vector 378 Occ=0.000000D+00 E= 3.588296D+00 MO Center= -6.7D-01, -4.6D-02, -1.2D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.276001 5 C s 169 -11.402915 7 C s 165 -9.179804 7 C s 97 -5.539949 4 C s 130 5.023409 5 C s 168 -4.312051 7 C pz 133 -3.793243 5 C pz 253 3.263622 10 C px 129 -3.188939 5 C pz 194 -3.163979 8 C s Vector 379 Occ=0.000000D+00 E= 3.593364D+00 MO Center= 3.9D-01, -4.0D-01, 7.2D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.802541 5 C s 252 -12.411090 10 C s 281 6.701519 11 C s 283 6.308673 11 C py 97 -5.885043 4 C s 99 -5.797766 4 C py 169 -4.301247 7 C s 43 -4.111058 2 N s 253 3.304461 10 C px 39 -3.205705 2 N s Vector 380 Occ=0.000000D+00 E= 3.621976D+00 MO Center= 7.1D-02, -2.3D-01, -2.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.649898 5 C s 430 -2.982072 16 N s 43 -2.756788 2 N s 127 2.484462 5 C px 252 -2.364613 10 C s 196 2.289129 8 C py 169 -2.045885 7 C s 459 2.010945 17 O s 269 -1.942163 10 C dyy 129 1.871161 5 C pz Vector 381 Occ=0.000000D+00 E= 3.646050D+00 MO Center= 5.3D-01, 5.7D-03, 1.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -8.477714 10 C s 126 8.202898 5 C s 225 -3.599496 9 C py 196 3.367512 8 C py 169 -2.914027 7 C s 43 -2.266776 2 N s 253 2.220760 10 C px 98 2.207990 4 C px 281 2.156609 11 C s 14 2.086954 1 O s Vector 382 Occ=0.000000D+00 E= 3.650539D+00 MO Center= 9.2D-02, 3.9D-01, -1.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -4.690271 8 C s 97 4.509007 4 C s 165 -3.883805 7 C s 430 3.769663 16 N s 128 2.946138 5 C py 200 -2.759272 8 C py 169 -2.281166 7 C s 459 -2.221526 17 O s 223 -2.157393 9 C s 99 2.034976 4 C py Vector 383 Occ=0.000000D+00 E= 3.666519D+00 MO Center= -8.5D-03, 1.4D-01, -1.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.843871 9 C s 430 -3.243034 16 N s 195 -2.345021 8 C px 98 -2.308196 4 C px 10 -2.176271 1 O s 14 1.933289 1 O s 455 -1.883597 17 O s 165 -1.843437 7 C s 427 1.808723 16 N px 194 1.798961 8 C s Vector 384 Occ=0.000000D+00 E= 3.684145D+00 MO Center= -4.2D-01, 8.8D-02, -7.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.410036 9 C s 39 -3.396024 2 N s 99 -3.160821 4 C py 127 3.080037 5 C px 126 2.815327 5 C s 252 -2.778175 10 C s 194 -2.738226 8 C s 253 2.364433 10 C px 314 -2.352830 12 N s 515 -2.261261 20 H s Vector 385 Occ=0.000000D+00 E= 3.688240D+00 MO Center= -4.9D-01, 7.0D-02, -4.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 3.057416 15 O s 165 2.989086 7 C s 129 2.515644 5 C pz 314 -2.482309 12 N s 253 2.177333 10 C px 426 2.175242 16 N s 223 2.105967 9 C s 225 -2.112043 9 C py 98 2.049629 4 C px 525 -1.814889 21 H s Vector 386 Occ=0.000000D+00 E= 3.706456D+00 MO Center= -5.8D-01, -6.8D-02, -6.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.971298 7 C s 169 6.462773 7 C s 97 -5.969393 4 C s 194 -4.422100 8 C s 129 3.945633 5 C pz 147 3.756161 6 H s 127 3.462448 5 C px 130 -3.251025 5 C s 168 3.219758 7 C pz 281 3.182333 11 C s Vector 387 Occ=0.000000D+00 E= 3.713605D+00 MO Center= -4.2D-01, -2.7D-01, -7.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -3.424085 16 N s 99 3.345191 4 C py 283 -2.833449 11 C py 252 2.692391 10 C s 14 -2.482980 1 O s 196 2.426306 8 C py 43 2.302839 2 N s 126 -2.281527 5 C s 397 2.237110 15 O s 525 2.155581 21 H s Vector 388 Occ=0.000000D+00 E= 3.735445D+00 MO Center= 6.4D-02, 4.4D-02, -1.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 5.196813 8 C s 430 -4.136104 16 N s 126 -3.673975 5 C s 127 -3.024065 5 C px 282 -2.444596 11 C px 254 -2.420980 10 C py 98 -2.344888 4 C px 224 2.091152 9 C px 100 -2.049926 4 C pz 147 -2.029870 6 H s Vector 389 Occ=0.000000D+00 E= 3.742315D+00 MO Center= 1.7D-02, -1.1D-01, -6.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.834727 10 C s 223 -4.531307 9 C s 126 -3.648338 5 C s 194 3.656863 8 C s 97 3.602691 4 C s 253 -3.572662 10 C px 225 3.192229 9 C py 515 -2.930843 20 H s 281 -2.673993 11 C s 283 -2.408459 11 C py Vector 390 Occ=0.000000D+00 E= 3.779243D+00 MO Center= -1.6D-01, -3.6D-01, -4.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 2.788568 11 C px 254 2.735367 10 C py 283 2.605263 11 C py 97 2.513651 4 C s 14 2.428459 1 O s 98 2.309680 4 C px 252 -2.026608 10 C s 103 -1.515570 4 C py 112 -1.424502 4 C dxy 505 -1.423021 19 H s Vector 391 Occ=0.000000D+00 E= 3.786780D+00 MO Center= -7.5D-01, 2.7D-02, -1.2D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.221901 9 C s 127 -2.727730 5 C px 166 2.343565 7 C px 128 -2.286795 5 C py 43 -2.260108 2 N s 195 -2.199352 8 C px 488 2.208109 18 O s 430 -2.139485 16 N s 196 -1.666479 8 C py 197 -1.674134 8 C pz Vector 392 Occ=0.000000D+00 E= 3.796052D+00 MO Center= -6.7D-01, -3.3D-01, -1.3D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 4.264774 5 C py 223 -3.938493 9 C s 98 -2.397766 4 C px 167 -2.278429 7 C py 180 2.227990 7 C dxy 281 2.007036 11 C s 195 1.986099 8 C px 200 -1.750389 8 C py 68 1.712527 3 O s 252 1.608393 10 C s Vector 393 Occ=0.000000D+00 E= 3.804661D+00 MO Center= -2.7D-01, -3.2D-01, -2.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -5.712948 10 C s 126 5.484280 5 C s 223 4.981024 9 C s 194 -4.171514 8 C s 253 3.512078 10 C px 43 -3.479952 2 N s 225 -3.305223 9 C py 397 3.058652 15 O s 283 2.535232 11 C py 196 2.500893 8 C py Vector 394 Occ=0.000000D+00 E= 3.821661D+00 MO Center= -4.1D-01, 1.7D-01, -3.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.943429 9 C s 195 -5.137064 8 C px 281 -4.473380 11 C s 98 4.317990 4 C px 128 -3.966871 5 C py 197 -2.824080 8 C pz 224 -2.720314 9 C px 282 2.461326 11 C px 484 2.399964 18 O s 196 -2.297267 8 C py Vector 395 Occ=0.000000D+00 E= 3.831811D+00 MO Center= -3.7D-01, 2.9D-02, -5.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.245517 4 C s 194 -5.204834 8 C s 223 5.089265 9 C s 128 4.509871 5 C py 196 3.021966 8 C py 99 2.767630 4 C py 126 -2.770450 5 C s 195 -2.607405 8 C px 430 2.527515 16 N s 225 -2.287239 9 C py Vector 396 Occ=0.000000D+00 E= 3.858060D+00 MO Center= -5.0D-01, -4.4D-01, -4.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.839772 4 C s 535 -3.191453 22 H s 126 -3.174864 5 C s 128 2.612618 5 C py 99 2.554585 4 C py 277 2.094892 11 C s 525 2.071153 21 H s 298 1.998924 11 C dyy 165 -1.836415 7 C s 98 -1.748007 4 C px Vector 397 Occ=0.000000D+00 E= 3.873098D+00 MO Center= -3.8D-01, -4.2D-02, -5.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.074978 11 C s 194 2.656634 8 C s 505 2.307247 19 H s 459 2.260543 17 O s 254 2.246765 10 C py 430 -1.986346 16 N s 141 1.917033 5 C dxy 183 -1.858531 7 C dyz 252 -1.863838 10 C s 397 1.704493 15 O s Vector 398 Occ=0.000000D+00 E= 3.893617D+00 MO Center= -3.5D-01, 3.6D-01, -2.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.531518 10 C s 223 -5.681387 9 C s 126 -4.937227 5 C s 225 4.741991 9 C py 397 -3.647231 15 O s 194 3.619579 8 C s 196 -3.050187 8 C py 281 -2.847774 11 C s 430 2.664263 16 N s 169 -2.639407 7 C s Vector 399 Occ=0.000000D+00 E= 3.910554D+00 MO Center= -5.6D-01, -1.3D-02, -2.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -9.200000 5 C s 97 8.709315 4 C s 169 7.940640 7 C s 194 6.604759 8 C s 130 -4.116041 5 C s 133 3.747417 5 C pz 281 -3.190518 11 C s 397 3.038516 15 O s 99 2.583937 4 C py 426 -2.542066 16 N s Vector 400 Occ=0.000000D+00 E= 3.924149D+00 MO Center= -5.1D-01, -3.2D-01, -3.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.433955 8 C s 223 -7.366983 9 C s 169 6.856152 7 C s 126 -5.707417 5 C s 225 4.200020 9 C py 97 3.646918 4 C s 133 3.608781 5 C pz 253 -3.405782 10 C px 252 3.177631 10 C s 397 -2.915615 15 O s Vector 401 Occ=0.000000D+00 E= 3.948203D+00 MO Center= -6.9D-01, 6.9D-01, -8.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.005484 9 C s 195 -2.303637 8 C px 314 -2.277089 12 N s 426 -2.281084 16 N s 201 2.067448 8 C pz 430 1.982310 16 N s 225 -1.812516 9 C py 488 -1.743350 18 O s 169 1.678296 7 C s 200 -1.604339 8 C py Vector 402 Occ=0.000000D+00 E= 3.978819D+00 MO Center= 4.9D-02, 1.9D+00, 3.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.799166 8 C s 252 1.499646 10 C s 122 1.439898 5 C s 126 -1.425065 5 C s 128 -1.193416 5 C py 223 -1.138746 9 C s 165 1.085834 7 C s 550 -0.963821 23 H pz 248 -0.919841 10 C s 269 -0.905839 10 C dyy Vector 403 Occ=0.000000D+00 E= 3.988740D+00 MO Center= -6.0D-01, -7.5D-01, -4.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -10.315168 5 C s 97 9.945541 4 C s 194 9.506598 8 C s 223 -9.239727 9 C s 252 8.608931 10 C s 169 6.532621 7 C s 281 -6.012027 11 C s 225 4.584818 9 C py 253 -3.445018 10 C px 130 -3.328807 5 C s Vector 404 Occ=0.000000D+00 E= 3.999543D+00 MO Center= -6.4D-01, 3.4D-01, -5.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -3.250519 9 C s 194 3.017672 8 C s 238 1.895136 9 C dxy 131 -1.808675 5 C px 122 -1.799010 5 C s 133 1.748582 5 C pz 281 -1.665483 11 C s 212 1.655193 8 C dyz 142 -1.585159 5 C dxz 111 -1.546580 4 C dxx Vector 405 Occ=0.000000D+00 E= 4.013917D+00 MO Center= -1.2D+00, 5.8D-02, -2.4D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.843427 11 C s 132 3.315217 5 C py 195 3.097425 8 C px 128 2.529125 5 C py 98 -2.410088 4 C px 430 -2.362328 16 N s 39 -2.249382 2 N s 223 -2.234722 9 C s 426 1.964395 16 N s 224 1.529606 9 C px Vector 406 Occ=0.000000D+00 E= 4.027843D+00 MO Center= -1.3D-01, 3.3D-01, -2.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.110599 8 C s 223 -5.639306 9 C s 126 -4.898983 5 C s 252 4.357636 10 C s 112 2.848714 4 C dxy 128 -2.521911 5 C py 296 2.529203 11 C dxy 144 -2.214861 5 C dyz 269 -2.172781 10 C dyy 254 1.915218 10 C py Vector 407 Occ=0.000000D+00 E= 4.073426D+00 MO Center= -3.6D-01, -1.6D-01, -6.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 4.094510 9 C py 112 -3.608506 4 C dxy 196 -3.081800 8 C py 296 -2.965177 11 C dxy 169 2.914164 7 C s 397 -2.705275 15 O s 281 -2.460484 11 C s 10 2.077431 1 O s 115 -2.061455 4 C dyz 194 1.950168 8 C s Vector 408 Occ=0.000000D+00 E= 4.081053D+00 MO Center= -2.9D-01, -3.2D-01, -5.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.085419 11 C s 238 3.566191 9 C dxy 252 -3.224878 10 C s 165 -2.885455 7 C s 269 2.507710 10 C dyy 209 2.401780 8 C dxy 169 1.975790 7 C s 147 1.889782 6 H s 212 1.848818 8 C dyz 142 1.806815 5 C dxz Vector 409 Occ=0.000000D+00 E= 4.082615D+00 MO Center= 1.8D-01, 2.0D-01, -1.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.445396 11 C s 254 3.299205 10 C py 283 2.443061 11 C py 97 -2.360366 4 C s 194 -2.344963 8 C s 165 2.106897 7 C s 238 2.104503 9 C dxy 397 -2.045381 15 O s 535 1.908249 22 H s 267 -1.840889 10 C dxy Vector 410 Occ=0.000000D+00 E= 4.113465D+00 MO Center= 9.8D-01, -1.7D+00, 2.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 2.236867 7 C s 126 1.488470 5 C s 43 1.378637 2 N s 223 -1.324431 9 C s 267 1.232329 10 C dxy 426 -1.143522 16 N s 196 1.039811 8 C py 99 -1.005740 4 C py 131 -1.000879 5 C px 540 -0.953549 22 H pz Vector 411 Occ=0.000000D+00 E= 4.154881D+00 MO Center= -4.3D-01, 1.4D-01, -5.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.239116 9 C s 281 -4.166921 11 C s 169 3.809843 7 C s 194 -3.275452 8 C s 97 2.643063 4 C s 296 -2.426729 11 C dxy 133 2.382323 5 C pz 98 2.305124 4 C px 535 -2.240660 22 H s 252 -2.171668 10 C s Vector 412 Occ=0.000000D+00 E= 4.160939D+00 MO Center= -5.7D-01, -6.6D-02, -1.1D+00, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.156547 4 C s 281 -2.959457 11 C s 252 2.909506 10 C s 128 -2.144023 5 C py 195 -1.967513 8 C px 225 1.917745 9 C py 267 -1.818131 10 C dxy 169 -1.746336 7 C s 401 -1.671597 15 O s 238 -1.630608 9 C dxy Vector 413 Occ=0.000000D+00 E= 4.180087D+00 MO Center= 5.9D-01, -1.3D-01, 4.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.204433 8 C s 267 -3.035364 10 C dxy 93 2.707552 4 C s 401 -2.222382 15 O s 111 1.948455 4 C dxx 546 1.841213 23 H s 296 -1.810895 11 C dxy 295 -1.727845 11 C dxx 270 -1.573071 10 C dyz 297 -1.518068 11 C dxz Vector 414 Occ=0.000000D+00 E= 4.217441D+00 MO Center= -2.4D-01, -1.7D-02, -4.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.731626 5 C s 223 -5.480109 9 C s 195 4.559103 8 C px 277 -4.409427 11 C s 224 4.315752 9 C px 194 4.022018 8 C s 269 3.845770 10 C dyy 248 3.532312 10 C s 295 -3.432518 11 C dxx 93 3.393029 4 C s Vector 415 Occ=0.000000D+00 E= 4.238459D+00 MO Center= -6.0D-01, -9.8D-02, -1.3D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.369971 8 C s 296 -3.238952 11 C dxy 535 -2.837081 22 H s 127 -2.093606 5 C px 112 -2.067442 4 C dxy 126 -2.020791 5 C s 169 1.952764 7 C s 147 -1.692119 6 H s 298 1.625316 11 C dyy 115 -1.566946 4 C dyz Vector 416 Occ=0.000000D+00 E= 4.242778D+00 MO Center= -2.3D-01, -1.2D-01, -5.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.375140 11 C s 223 8.493631 9 C s 252 -8.085037 10 C s 277 -4.425889 11 C s 126 -3.609497 5 C s 97 -3.574921 4 C s 98 -3.179405 4 C px 219 -2.916154 9 C s 269 2.833427 10 C dyy 298 -2.717599 11 C dyy Vector 417 Occ=0.000000D+00 E= 4.275604D+00 MO Center= -2.3D-01, -1.8D-01, -8.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.222088 11 C s 223 -2.462140 9 C s 252 -2.448193 10 C s 254 2.260725 10 C py 426 -2.266192 16 N s 126 2.189711 5 C s 196 1.744594 8 C py 208 -1.633411 8 C dxx 455 1.603898 17 O s 97 -1.577084 4 C s Vector 418 Occ=0.000000D+00 E= 4.288650D+00 MO Center= -1.3D+00, 1.8D-01, -2.2D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.304767 7 C s 126 2.675596 5 C s 165 2.540206 7 C s 252 -2.545406 10 C s 430 2.507617 16 N s 43 2.451159 2 N s 130 -2.366958 5 C s 97 -1.952831 4 C s 166 1.757698 7 C px 131 -1.714476 5 C px Vector 419 Occ=0.000000D+00 E= 4.294024D+00 MO Center= -3.1D-01, -1.4D-01, -7.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 4.526332 22 H s 252 3.806555 10 C s 296 3.790225 11 C dxy 97 3.635922 4 C s 298 -3.192108 11 C dyy 209 2.725120 8 C dxy 128 -2.433592 5 C py 196 -2.295976 8 C py 126 -2.003951 5 C s 277 -1.973681 11 C s Vector 420 Occ=0.000000D+00 E= 4.313206D+00 MO Center= -5.9D-01, -1.2D-01, -1.3D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.517314 8 C s 252 -3.017984 10 C s 281 2.772530 11 C s 169 -2.176077 7 C s 223 -1.854498 9 C s 97 -1.783780 4 C s 254 1.644189 10 C py 535 -1.447037 22 H s 167 1.327656 7 C py 283 1.279864 11 C py Vector 421 Occ=0.000000D+00 E= 4.332321D+00 MO Center= -2.5D-01, -2.6D-01, -3.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.662529 4 C s 281 -4.614199 11 C s 282 2.635119 11 C px 426 2.057507 16 N s 209 1.953223 8 C dxy 397 -1.908195 15 O s 225 1.793263 9 C py 98 1.733117 4 C px 248 1.700728 10 C s 238 1.625868 9 C dxy Vector 422 Occ=0.000000D+00 E= 4.354422D+00 MO Center= -5.9D-01, -2.6D-01, -3.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 10.971807 10 C s 126 -8.034212 5 C s 194 7.967880 8 C s 281 -7.878864 11 C s 223 -7.227168 9 C s 97 6.168459 4 C s 99 3.902425 4 C py 283 -3.689720 11 C py 196 -3.529735 8 C py 225 3.397092 9 C py Vector 423 Occ=0.000000D+00 E= 4.386405D+00 MO Center= 4.0D-01, 1.3D+00, 2.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 4.413299 23 H s 254 -3.816435 10 C py 224 3.326940 9 C px 252 -3.132172 10 C s 401 -3.043976 15 O s 223 2.845071 9 C s 225 -2.601604 9 C py 282 -2.342747 11 C px 98 -1.760514 4 C px 128 1.681712 5 C py Vector 424 Occ=0.000000D+00 E= 4.400250D+00 MO Center= -3.2D-01, 5.0D-01, 1.5D-03, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -2.769231 8 C s 252 2.652579 10 C s 128 2.528011 5 C py 266 1.603462 10 C dxx 126 1.506173 5 C s 283 -1.308444 11 C py 122 -1.293126 5 C s 14 -1.275307 1 O s 240 -1.278686 9 C dyy 43 1.252090 2 N s Vector 425 Occ=0.000000D+00 E= 4.429013D+00 MO Center= -8.1D-01, 1.8D-01, -1.3D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.190404 5 C s 97 -7.981639 4 C s 281 4.396985 11 C s 99 -4.043702 4 C py 165 4.039150 7 C s 127 3.624961 5 C px 194 -3.546513 8 C s 252 -3.284119 10 C s 546 -2.914360 23 H s 169 2.888635 7 C s Vector 426 Occ=0.000000D+00 E= 4.442743D+00 MO Center= 2.4D-02, 9.2D-01, 8.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -5.452175 9 C s 194 5.366407 8 C s 281 -4.537203 11 C s 252 4.194782 10 C s 97 2.933509 4 C s 129 -2.793874 5 C pz 269 2.783495 10 C dyy 195 2.489400 8 C px 296 -2.448456 11 C dxy 237 -2.153934 9 C dxx Vector 427 Occ=0.000000D+00 E= 4.453858D+00 MO Center= -9.8D-01, 5.4D-02, -4.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.876066 8 C s 128 -4.750327 5 C py 223 -4.607666 9 C s 97 -3.942084 4 C s 196 -3.541412 8 C py 238 -2.564774 9 C dxy 225 2.346065 9 C py 224 2.204210 9 C px 252 2.118512 10 C s 488 2.084022 18 O s Vector 428 Occ=0.000000D+00 E= 4.527929D+00 MO Center= -1.1D+00, 2.4D-01, -3.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.753659 5 C s 97 -7.629623 4 C s 252 -5.812242 10 C s 194 -5.702295 8 C s 129 4.690762 5 C pz 196 4.700607 8 C py 99 -4.260315 4 C py 127 3.767411 5 C px 223 3.567214 9 C s 122 -3.444580 5 C s Vector 429 Occ=0.000000D+00 E= 4.529227D+00 MO Center= 1.8D+00, 1.0D-02, 7.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 3.959817 10 C py 224 -3.669112 9 C px 126 -3.562189 5 C s 267 -2.778789 10 C dxy 283 2.385533 11 C py 225 2.369775 9 C py 195 -2.194517 8 C px 196 -2.133542 8 C py 97 1.817897 4 C s 282 1.814750 11 C px Vector 430 Occ=0.000000D+00 E= 4.573975D+00 MO Center= -5.0D-01, 2.8D-01, -1.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.997970 8 C s 223 -3.704390 9 C s 224 3.606502 9 C px 254 -3.007062 10 C py 238 -2.985570 9 C dxy 126 -2.524198 5 C s 98 -2.426742 4 C px 195 2.292356 8 C px 97 2.270271 4 C s 128 2.255179 5 C py Vector 431 Occ=0.000000D+00 E= 4.606185D+00 MO Center= -1.8D-01, -5.6D-01, -1.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.767969 4 C s 282 3.266754 11 C px 238 3.186429 9 C dxy 252 -3.169004 10 C s 126 3.124396 5 C s 98 2.976721 4 C px 254 2.860474 10 C py 209 2.638909 8 C dxy 281 -2.636265 11 C s 269 2.166148 10 C dyy Vector 432 Occ=0.000000D+00 E= 4.649683D+00 MO Center= -1.4D-01, -7.9D-01, -7.8D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.009392 4 C dxy 254 3.518073 10 C py 282 3.530219 11 C px 194 -3.376762 8 C s 223 -3.375086 9 C s 397 3.190351 15 O s 238 -2.680393 9 C dxy 269 -2.487677 10 C dyy 296 2.472215 11 C dxy 97 2.228916 4 C s Vector 433 Occ=0.000000D+00 E= 4.717900D+00 MO Center= -3.4D-01, 1.2D-02, -3.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.769671 5 C s 281 6.815194 11 C s 252 -5.452970 10 C s 194 -5.174947 8 C s 296 -4.804130 11 C dxy 97 -3.767623 4 C s 209 3.717736 8 C dxy 225 -3.370595 9 C py 269 3.262086 10 C dyy 238 3.185882 9 C dxy Vector 434 Occ=0.000000D+00 E= 4.827177D+00 MO Center= -1.0D+00, -6.2D-01, -1.0D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.310606 5 C s 97 -3.473387 4 C s 194 -3.413553 8 C s 223 2.938223 9 C s 281 2.737942 11 C s 238 2.660663 9 C dxy 122 -2.618020 5 C s 269 2.529975 10 C dyy 209 2.488300 8 C dxy 252 -2.435440 10 C s Vector 435 Occ=0.000000D+00 E= 4.844315D+00 MO Center= 1.0D+00, 2.6D-01, 3.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 3.714815 22 H s 126 3.360921 5 C s 266 2.777658 10 C dxx 298 -2.778208 11 C dyy 426 -2.452617 16 N s 296 2.438079 11 C dxy 281 -2.331380 11 C s 248 1.984387 10 C s 430 1.942808 16 N s 268 1.889716 10 C dxz Vector 436 Occ=0.000000D+00 E= 4.885357D+00 MO Center= -9.9D-01, -6.2D-01, -3.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 2.806082 11 C dxy 535 2.692765 22 H s 97 2.522000 4 C s 281 -2.500759 11 C s 39 -2.407434 2 N s 114 2.252883 4 C dyy 112 2.186819 4 C dxy 126 -2.194374 5 C s 426 2.061307 16 N s 252 1.978593 10 C s Vector 437 Occ=0.000000D+00 E= 4.903817D+00 MO Center= 7.3D-01, 2.3D-01, 2.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 3.536402 12 N s 426 -3.501128 16 N s 126 2.522481 5 C s 196 1.881730 8 C py 39 -1.626936 2 N s 252 -1.321300 10 C s 328 -1.316416 12 N dyz 211 1.229212 8 C dyy 131 -1.173941 5 C px 223 -1.142925 9 C s Vector 438 Occ=0.000000D+00 E= 4.994405D+00 MO Center= -1.0D+00, -2.1D+00, -4.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.881753 5 C s 194 -1.610650 8 C s 169 -1.336369 7 C s 49 -1.277342 2 N dxz 55 1.210195 2 N dxz 115 1.009460 4 C dyz 252 -0.995104 10 C s 426 0.802856 16 N s 147 -0.767406 6 H s 129 0.752877 5 C pz Vector 439 Occ=0.000000D+00 E= 5.007747D+00 MO Center= 4.6D-02, 1.0D+00, 2.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.665602 4 C s 252 2.793479 10 C s 223 -2.754655 9 C s 253 -2.530008 10 C px 126 -2.478887 5 C s 281 -2.423208 11 C s 310 2.298145 12 N s 225 2.129872 9 C py 169 1.871320 7 C s 426 1.847873 16 N s Vector 440 Occ=0.000000D+00 E= 5.018299D+00 MO Center= 3.5D-02, -5.7D-01, 3.4D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.957082 11 C s 310 -2.560737 12 N s 97 -2.461418 4 C s 253 1.910275 10 C px 98 -1.579578 4 C px 282 -1.582116 11 C px 194 -1.371266 8 C s 223 1.338139 9 C s 51 1.005064 2 N dyz 257 0.968063 10 C px Vector 441 Occ=0.000000D+00 E= 5.021651D+00 MO Center= -8.0D-02, -9.3D-01, -5.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.481121 11 C s 98 -2.264995 4 C px 310 -2.060835 12 N s 282 -1.833470 11 C px 223 1.772168 9 C s 253 1.693382 10 C px 169 -1.453771 7 C s 51 -1.279653 2 N dyz 100 -1.268396 4 C pz 57 1.155550 2 N dyz Vector 442 Occ=0.000000D+00 E= 5.041608D+00 MO Center= -1.0D+00, 1.3D+00, -5.7D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.793684 9 C s 438 -1.399680 16 N dyz 194 -1.315868 8 C s 444 1.296920 16 N dyz 254 -1.115853 10 C py 126 0.997974 5 C s 225 -0.777304 9 C py 132 0.723512 5 C py 252 -0.693839 10 C s 210 -0.687036 8 C dxz Vector 443 Occ=0.000000D+00 E= 5.056262D+00 MO Center= 2.1D+00, 1.5D-01, 8.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 4.426362 10 C py 281 4.211439 11 C s 223 -3.979858 9 C s 283 2.207805 11 C py 224 -1.829584 9 C px 99 -1.428592 4 C py 282 1.328005 11 C px 225 1.255491 9 C py 97 -1.247942 4 C s 326 1.087394 12 N dxz Vector 444 Occ=0.000000D+00 E= 5.119455D+00 MO Center= 1.9D+00, -3.0D-01, 6.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.900192 11 C s 223 -2.275128 9 C s 343 -2.126427 13 O s 39 -1.962200 2 N s 112 -1.791962 4 C dxy 372 1.678344 14 O s 126 1.639656 5 C s 296 -1.593882 11 C dxy 316 1.520088 12 N py 98 -1.456840 4 C px Vector 445 Occ=0.000000D+00 E= 5.132466D+00 MO Center= 1.1D+00, -5.5D-01, 4.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.387537 5 C s 296 -3.282257 11 C dxy 39 -2.977223 2 N s 112 -2.639999 4 C dxy 223 2.328969 9 C s 281 2.329345 11 C s 535 -2.083909 22 H s 426 -1.849642 16 N s 122 -1.817141 5 C s 99 -1.704058 4 C py Vector 446 Occ=0.000000D+00 E= 5.136506D+00 MO Center= -4.4D-01, 1.9D+00, 3.9D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 1.271227 8 C py 223 1.270167 9 C s 430 -1.257551 16 N s 454 1.219501 17 O pz 43 1.133034 2 N s 450 -0.979116 17 O pz 102 0.938512 4 C px 372 -0.844818 14 O s 459 0.844211 17 O s 72 -0.837762 3 O s Vector 447 Occ=0.000000D+00 E= 5.149050D+00 MO Center= 4.3D-01, -2.2D+00, 9.5D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.532231 7 C s 133 1.428613 5 C pz 281 -1.355326 11 C s 254 -1.170801 10 C py 9 1.150181 1 O pz 130 -1.143051 5 C s 199 1.049929 8 C px 229 -0.955813 9 C py 5 -0.927422 1 O pz 131 -0.876638 5 C px Vector 448 Occ=0.000000D+00 E= 5.156216D+00 MO Center= 7.6D-01, -1.0D-01, 3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 1.949620 12 N py 169 -1.640029 7 C s 372 1.632785 14 O s 343 -1.574546 13 O s 257 -1.474374 10 C px 126 -1.256347 5 C s 102 -1.222269 4 C px 286 1.196512 11 C px 281 1.113175 11 C s 130 1.053691 5 C s Vector 449 Occ=0.000000D+00 E= 5.165886D+00 MO Center= -1.9D+00, -7.1D-01, -7.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 1.245113 16 N s 459 -1.172364 17 O s 128 -1.165702 5 C py 103 -1.120056 4 C py 67 -1.017570 3 O pz 431 0.984566 16 N px 200 -0.951017 8 C py 126 -0.938051 5 C s 63 0.811625 3 O pz 426 0.768501 16 N s Vector 450 Occ=0.000000D+00 E= 5.171727D+00 MO Center= 1.1D+00, -7.2D-01, 6.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 2.295350 10 C px 39 -1.995598 2 N s 426 1.915387 16 N s 223 -1.872264 9 C s 44 -1.720326 2 N px 97 1.686906 4 C s 102 1.604105 4 C px 14 1.572644 1 O s 286 -1.551713 11 C px 72 -1.522296 3 O s Vector 451 Occ=0.000000D+00 E= 5.174217D+00 MO Center= -3.5D-01, 9.9D-01, 4.8D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.248128 16 N s 194 -2.027253 8 C s 238 -1.650834 9 C dxy 126 -1.514813 5 C s 128 1.501289 5 C py 281 1.496831 11 C s 98 -1.405243 4 C px 250 -1.405283 10 C py 169 -1.358859 7 C s 267 1.318850 10 C dxy Vector 452 Occ=0.000000D+00 E= 5.181117D+00 MO Center= 1.1D-01, -4.6D-01, 2.0D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.084097 5 C s 426 -1.841762 16 N s 310 1.229407 12 N s 253 -1.215656 10 C px 267 -1.191084 10 C dxy 282 1.189888 11 C px 252 -1.138412 10 C s 238 1.106273 9 C dxy 314 -1.058023 12 N s 122 -1.048995 5 C s Vector 453 Occ=0.000000D+00 E= 5.187686D+00 MO Center= -3.5D-01, 7.7D-01, 1.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 2.345900 10 C s 126 -2.052492 5 C s 165 1.977648 7 C s 97 1.729914 4 C s 281 -1.732965 11 C s 201 -1.497853 8 C pz 230 1.461496 9 C pz 223 -1.423697 9 C s 259 -1.350286 10 C pz 314 1.209052 12 N s Vector 454 Occ=0.000000D+00 E= 5.196879D+00 MO Center= 3.3D-01, 3.1D-02, 5.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.051129 10 C px 314 -3.354261 12 N s 228 -2.445483 9 C px 286 -2.417306 11 C px 44 -2.354090 2 N px 169 -2.332871 7 C s 194 2.336295 8 C s 72 -2.103680 3 O s 431 -2.018388 16 N px 259 1.825211 10 C pz Vector 455 Occ=0.000000D+00 E= 5.203511D+00 MO Center= 5.0D-01, -4.4D-01, -6.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.474463 12 N s 253 2.170729 10 C px 224 -2.039241 9 C px 195 -1.969971 8 C px 223 1.933833 9 C s 39 1.881530 2 N s 430 1.886706 16 N s 310 -1.866505 12 N s 281 1.746728 11 C s 296 1.649735 11 C dxy Vector 456 Occ=0.000000D+00 E= 5.220453D+00 MO Center= -1.2D+00, -2.9D-01, -1.2D+00, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.869684 2 N s 72 -3.585453 3 O s 430 -3.149329 16 N s 132 2.709120 5 C py 44 -2.683808 2 N px 194 2.223702 8 C s 488 2.096028 18 O s 102 2.042559 4 C px 112 1.775029 4 C dxy 286 -1.699527 11 C px Vector 457 Occ=0.000000D+00 E= 5.225017D+00 MO Center= 5.7D-01, -1.8D-01, -1.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.337527 5 C s 430 -3.706800 16 N s 169 -3.247018 7 C s 314 2.854568 12 N s 257 -2.821529 10 C px 253 2.276929 10 C px 97 -2.253023 4 C s 199 -2.088211 8 C px 343 -1.961099 13 O s 102 -1.884240 4 C px Vector 458 Occ=0.000000D+00 E= 5.231670D+00 MO Center= -7.4D-01, -1.7D+00, -9.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.084974 1 O s 169 -3.315447 7 C s 430 -3.312393 16 N s 43 -3.274957 2 N s 45 2.575558 2 N py 44 -2.138737 2 N px 39 2.053398 2 N s 132 1.804903 5 C py 130 1.768135 5 C s 223 -1.686391 9 C s Vector 459 Occ=0.000000D+00 E= 5.250786D+00 MO Center= -7.0D-01, 2.1D+00, 1.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 5.119455 17 O s 430 -3.523218 16 N s 432 -3.323873 16 N py 314 3.154292 12 N s 195 3.011324 8 C px 224 2.941247 9 C px 194 2.238486 8 C s 200 2.177235 8 C py 254 -2.141672 10 C py 431 -2.098433 16 N px Vector 460 Occ=0.000000D+00 E= 5.271802D+00 MO Center= -1.8D+00, 1.3D+00, -7.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 4.812736 16 N s 488 -4.594645 18 O s 431 -3.325035 16 N px 132 -2.461276 5 C py 43 -2.377240 2 N s 199 1.996485 8 C px 72 1.961764 3 O s 131 1.497293 5 C px 228 -1.457791 9 C px 310 1.365275 12 N s Vector 461 Occ=0.000000D+00 E= 5.284557D+00 MO Center= -3.3D-01, -1.2D+00, -4.6D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.382848 2 N s 310 3.550854 12 N s 314 -3.304919 12 N s 223 -3.141010 9 C s 72 -2.905704 3 O s 253 -2.112550 10 C px 103 1.784315 4 C py 426 1.765957 16 N s 257 1.658958 10 C px 195 1.617190 8 C px Vector 462 Occ=0.000000D+00 E= 5.323333D+00 MO Center= 6.0D-01, -6.4D-01, 2.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.024213 5 C s 310 -4.589388 12 N s 314 3.778274 12 N s 39 -3.411059 2 N s 43 3.159649 2 N s 130 -2.887158 5 C s 281 2.602176 11 C s 72 -2.475615 3 O s 122 -2.471239 5 C s 169 2.146270 7 C s Vector 463 Occ=0.000000D+00 E= 5.460710D+00 MO Center= 2.0D+00, -2.1D-01, 6.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.564570 2 N s 267 2.848639 10 C dxy 325 2.654903 12 N dxy 310 -1.841996 12 N s 194 -1.710511 8 C s 223 -1.528924 9 C s 314 1.399572 12 N s 328 1.404425 12 N dyz 426 1.338134 16 N s 343 -1.268421 13 O s Vector 464 Occ=0.000000D+00 E= 5.505049D+00 MO Center= 2.0D-01, -1.0D+00, 1.9D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.270199 2 N s 126 -4.157046 5 C s 426 4.059364 16 N s 99 2.830113 4 C py 310 -2.617265 12 N s 93 -2.171042 4 C s 314 2.087778 12 N s 223 1.783895 9 C s 43 -1.763507 2 N s 35 -1.746429 2 N s Vector 465 Occ=0.000000D+00 E= 5.527456D+00 MO Center= -9.9D-01, 8.9D-01, -7.6D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 10.628982 16 N s 39 -5.898536 2 N s 223 -5.082697 9 C s 196 -4.377127 8 C py 225 3.441997 9 C py 430 -2.799503 16 N s 254 2.748778 10 C py 281 2.741530 11 C s 99 -2.544948 4 C py 126 -2.516816 5 C s Vector 466 Occ=0.000000D+00 E= 5.607258D+00 MO Center= 2.4D+00, 6.6D-02, 9.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.559760 12 N s 253 -3.704900 10 C px 311 -3.018056 12 N px 248 -2.853399 10 C s 223 -2.349153 9 C s 426 -2.339665 16 N s 194 2.286766 8 C s 281 -2.215999 11 C s 269 -2.091781 10 C dyy 252 1.803872 10 C s Vector 467 Occ=0.000000D+00 E= 5.623970D+00 MO Center= -9.9D-01, 1.4D-01, -8.0D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.443368 7 C s 430 2.358085 16 N s 126 -2.182522 5 C s 441 -2.163566 16 N dxy 196 -1.985202 8 C py 209 1.838471 8 C dxy 54 1.802835 2 N dxy 194 1.731214 8 C s 130 -1.669884 5 C s 43 1.581531 2 N s Vector 468 Occ=0.000000D+00 E= 5.646127D+00 MO Center= -1.4D+00, -5.9D-01, -3.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.861355 2 N dxy 441 2.302095 16 N dxy 223 2.197685 9 C s 195 -2.078234 8 C px 430 -2.007797 16 N s 99 1.956001 4 C py 196 1.764025 8 C py 428 1.679289 16 N py 41 1.655406 2 N py 43 1.527831 2 N s Vector 469 Occ=0.000000D+00 E= 5.692023D+00 MO Center= -7.8D-01, -2.4D-01, -5.1D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.517364 4 C dxy 209 2.719738 8 C dxy 97 -2.288332 4 C s 267 2.099945 10 C dxy 296 1.977638 11 C dxy 56 -1.843956 2 N dyy 281 1.819837 11 C s 443 1.738804 16 N dyy 115 1.621272 4 C dyz 41 -1.560826 2 N py Vector 470 Occ=0.000000D+00 E= 5.789455D+00 MO Center= -1.3D+00, -2.2D-01, -2.6D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.496011 5 C s 122 -3.513969 5 C s 112 -3.379191 4 C dxy 194 -3.298478 8 C s 296 -2.522106 11 C dxy 252 -2.508679 10 C s 196 2.399407 8 C py 97 -2.361675 4 C s 238 2.154079 9 C dxy 145 -2.092488 5 C dzz Vector 471 Occ=0.000000D+00 E= 5.972054D+00 MO Center= 8.5D-01, 2.2D+00, 7.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.795244 10 C s 225 4.035017 9 C py 196 -3.633915 8 C py 126 -3.054919 5 C s 426 2.688496 16 N s 281 -2.200469 11 C s 223 -2.172317 9 C s 401 -2.122698 15 O s 546 1.844518 23 H s 394 -1.827930 15 O px Vector 472 Occ=0.000000D+00 E= 6.220734D+00 MO Center= -8.7D-02, 2.3D+00, 5.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.706222 8 C s 252 2.270688 10 C s 238 -2.214250 9 C dxy 224 2.051154 9 C px 223 -1.847729 9 C s 196 -1.675291 8 C py 426 1.677018 16 N s 195 1.497856 8 C px 221 -1.427328 9 C py 441 -1.422652 16 N dxy Vector 473 Occ=0.000000D+00 E= 6.312281D+00 MO Center= 2.2D+00, 3.4D-01, 9.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 2.538817 12 N s 306 -1.767011 12 N s 327 -1.352731 12 N dyy 314 -1.194890 12 N s 329 -1.113489 12 N dzz 209 -1.101567 8 C dxy 307 -0.948091 12 N px 367 -0.949434 14 O pz 441 0.897398 16 N dxy 328 0.877671 12 N dyz Vector 474 Occ=0.000000D+00 E= 6.325462D+00 MO Center= 4.9D-01, 1.7D+00, 5.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.203358 10 C s 209 -2.816720 8 C dxy 238 -2.817443 9 C dxy 281 -2.523341 11 C s 223 -2.338172 9 C s 194 2.193356 8 C s 97 1.698022 4 C s 126 -1.606701 5 C s 430 1.566466 16 N s 237 1.486742 9 C dxx Vector 475 Occ=0.000000D+00 E= 6.385720D+00 MO Center= -1.2D+00, -2.6D+00, -4.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.020088 2 N s 43 -1.868040 2 N s 112 -1.870103 4 C dxy 53 -1.651435 2 N dxx 111 1.521724 4 C dxx 54 1.489868 2 N dxy 65 1.490048 3 O px 35 -1.398805 2 N s 37 1.391615 2 N py 113 1.386322 4 C dxz Vector 476 Occ=0.000000D+00 E= 6.488685D+00 MO Center= -2.0D+00, 1.9D+00, -1.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.975080 16 N px 481 1.872924 18 O px 488 1.586408 18 O s 440 -1.507822 16 N dxx 498 1.460753 18 O dxx 223 1.155056 9 C s 459 -1.113897 17 O s 196 -1.015242 8 C py 427 1.004385 16 N px 477 -0.991664 18 O px Vector 477 Occ=0.000000D+00 E= 6.514366D+00 MO Center= 5.2D-01, -1.5D+00, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.387969 2 N px 308 1.164427 12 N py 325 1.062964 12 N dxy 14 -1.019187 1 O s 309 -1.003509 12 N pz 98 -0.967949 4 C px 8 -0.960171 1 O py 40 0.947669 2 N px 54 -0.950814 2 N dxy 372 0.945466 14 O s Vector 478 Occ=0.000000D+00 E= 6.515790D+00 MO Center= 1.3D+00, -1.3D+00, 4.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.697108 5 C s 308 1.385482 12 N py 36 -1.279043 2 N px 325 1.263625 12 N dxy 98 1.211679 4 C px 309 -1.203949 12 N pz 343 -1.072188 13 O s 386 -0.974410 14 O dyz 372 0.919786 14 O s 40 -0.900813 2 N px Vector 479 Occ=0.000000D+00 E= 6.865045D+00 MO Center= -7.3D-01, -3.5D+00, -2.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.179478 1 O dxz 22 0.822154 1 O dyz 26 -0.574989 1 O dxz 80 -0.562040 3 O dyz 18 -0.542999 1 O dxx 23 0.500146 1 O dzz 223 0.457258 9 C s 28 -0.411834 1 O dyz 169 -0.405767 7 C s 426 -0.350163 16 N s Vector 480 Occ=0.000000D+00 E= 6.870403D+00 MO Center= 3.1D+00, -3.0D-01, 1.3D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.101705 4 C s 281 -1.034174 11 C s 194 1.012620 8 C s 224 0.953754 9 C px 310 0.943134 12 N s 282 0.937392 11 C px 378 0.911298 14 O dxz 223 -0.862009 9 C s 126 0.843065 5 C s 253 -0.818976 10 C px Vector 481 Occ=0.000000D+00 E= 6.876655D+00 MO Center= -7.1D-01, 2.8D+00, 4.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.181982 17 O dxz 169 -0.726998 7 C s 407 0.662321 15 O dxz 471 -0.587369 17 O dxz 194 -0.574364 8 C s 467 -0.555709 17 O dyz 281 0.538441 11 C s 409 -0.512958 15 O dyz 496 0.493986 18 O dyz 133 -0.414090 5 C pz Vector 482 Occ=0.000000D+00 E= 6.897539D+00 MO Center= -1.5D+00, -1.9D-01, -3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.045741 3 O dyz 97 0.814534 4 C s 496 0.784163 18 O dyz 194 -0.602388 8 C s 128 0.568596 5 C py 86 -0.536165 3 O dyz 43 -0.489170 2 N s 22 0.452358 1 O dyz 99 0.433963 4 C py 132 -0.422863 5 C py Vector 483 Occ=0.000000D+00 E= 6.900200D+00 MO Center= 2.3D+00, -4.7D-01, 7.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.007071 4 C s 546 -1.005934 23 H s 224 -0.923168 9 C px 282 0.832740 11 C px 254 0.823027 10 C py 98 0.795467 4 C px 195 -0.793295 8 C px 401 0.785107 15 O s 348 0.771883 13 O dxy 316 0.752129 12 N py Vector 484 Occ=0.000000D+00 E= 6.904097D+00 MO Center= -1.7D+00, 1.8D-01, -3.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.356084 7 C s 223 1.179200 9 C s 252 -1.171309 10 C s 281 1.055040 11 C s 80 1.026195 3 O dyz 496 -0.980679 18 O dyz 194 -0.944613 8 C s 130 -0.786596 5 C s 131 0.744837 5 C px 148 0.709596 6 H s Vector 485 Occ=0.000000D+00 E= 6.926424D+00 MO Center= 3.1D+00, -1.4D-01, 1.1D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.969867 11 C s 254 1.328796 10 C py 223 -1.271098 9 C s 97 -1.199638 4 C s 312 -1.094123 12 N py 169 0.895255 7 C s 283 0.873339 11 C py 98 -0.841790 4 C px 339 0.820887 13 O s 351 -0.822897 13 O dyz Vector 486 Occ=0.000000D+00 E= 6.943770D+00 MO Center= 3.2D+00, -1.5D-01, 1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.656940 12 N s 253 -2.068213 10 C px 126 -2.014592 5 C s 310 1.851943 12 N s 372 -1.050208 14 O s 281 -1.014179 11 C s 283 -0.899295 11 C py 349 -0.891543 13 O dxz 311 -0.886188 12 N px 351 0.885373 13 O dyz Vector 487 Occ=0.000000D+00 E= 6.978435D+00 MO Center= -5.1D-01, -3.2D+00, -2.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.830945 2 N s 281 2.581150 11 C s 252 -1.930001 10 C s 126 -1.702434 5 C s 97 -1.633833 4 C s 169 1.380145 7 C s 194 -1.323335 8 C s 253 1.302224 10 C px 254 1.081570 10 C py 99 0.999566 4 C py Vector 488 Occ=0.000000D+00 E= 7.022384D+00 MO Center= -2.2D+00, 2.2D+00, -1.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -2.332162 16 N s 223 2.233776 9 C s 165 -1.930140 7 C s 128 1.845842 5 C py 99 1.486036 4 C py 169 -1.464550 7 C s 195 -1.439751 8 C px 98 -1.375477 4 C px 426 -1.370853 16 N s 225 -1.171030 9 C py Vector 489 Occ=0.000000D+00 E= 7.037344D+00 MO Center= -1.7D+00, -2.5D+00, -7.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.761110 11 C s 165 -1.896364 7 C s 128 -1.828382 5 C py 43 -1.682505 2 N s 196 -1.629918 8 C py 169 -1.510617 7 C s 98 -1.395527 4 C px 129 -1.314052 5 C pz 41 -1.230159 2 N py 194 1.177720 8 C s Vector 490 Occ=0.000000D+00 E= 7.043381D+00 MO Center= -1.6D+00, 2.5D+00, 4.8D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.658797 5 C py 169 -1.422003 7 C s 223 1.247908 9 C s 430 -1.120077 16 N s 99 1.049269 4 C py 496 0.984206 18 O dyz 194 -0.967871 8 C s 281 0.969756 11 C s 98 -0.958923 4 C px 165 -0.850548 7 C s Vector 491 Occ=0.000000D+00 E= 7.056914D+00 MO Center= -9.7D-01, -2.8D+00, -4.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.092726 1 O dyz 128 -0.944396 5 C py 78 -0.781964 3 O dxz 169 -0.784791 7 C s 28 -0.751454 1 O dyz 84 0.597633 3 O dxz 194 0.579905 8 C s 81 -0.576346 3 O dzz 196 -0.577565 8 C py 80 -0.548077 3 O dyz Vector 492 Occ=0.000000D+00 E= 7.065803D+00 MO Center= 2.5D+00, -3.7D-01, 9.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.559980 11 C s 224 -1.314189 9 C px 98 -1.304168 4 C px 126 -1.263074 5 C s 195 -1.225972 8 C px 282 -0.986229 11 C px 314 0.958471 12 N s 97 -0.923234 4 C s 349 0.840603 13 O dxz 252 0.788956 10 C s Vector 493 Occ=0.000000D+00 E= 7.076025D+00 MO Center= -1.0D+00, 2.5D+00, 2.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.002171 9 C s 467 -0.991777 17 O dyz 494 0.913616 18 O dxz 169 -0.902182 7 C s 165 -0.699593 7 C s 409 0.669316 15 O dyz 473 0.647033 17 O dyz 197 -0.625794 8 C pz 500 -0.587388 18 O dxz 195 -0.574903 8 C px Vector 494 Occ=0.000000D+00 E= 7.093429D+00 MO Center= -1.1D+00, -2.6D+00, -3.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.964745 3 O dxz 22 0.861575 1 O dyz 169 -0.851561 7 C s 84 -0.659756 3 O dxz 20 -0.634498 1 O dxz 28 -0.584866 1 O dyz 100 -0.573295 4 C pz 165 -0.571630 7 C s 42 0.544027 2 N pz 254 -0.513730 10 C py Vector 495 Occ=0.000000D+00 E= 7.099374D+00 MO Center= 2.5D+00, 1.6D-01, 9.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 -2.413521 10 C py 223 2.261189 9 C s 281 -2.165698 11 C s 225 -1.288203 9 C py 224 1.012019 9 C px 196 0.988687 8 C py 283 -0.883528 11 C py 126 0.837526 5 C s 312 0.751608 12 N py 350 -0.636831 13 O dyy Vector 496 Occ=0.000000D+00 E= 7.105115D+00 MO Center= 9.9D-01, 1.6D+00, 8.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.630441 11 C s 126 -1.153016 5 C s 409 -0.964842 15 O dyz 169 -0.852624 7 C s 223 -0.718798 9 C s 406 0.711689 15 O dxy 407 -0.706284 15 O dxz 415 0.700514 15 O dyz 194 0.695234 8 C s 410 -0.671426 15 O dzz Vector 497 Occ=0.000000D+00 E= 7.113409D+00 MO Center= -2.7D-01, 2.2D+00, 4.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.333023 9 C s 494 0.825873 18 O dxz 409 -0.800721 15 O dyz 407 0.793694 15 O dxz 465 -0.754342 17 O dxz 254 -0.690016 10 C py 500 -0.627906 18 O dxz 225 -0.592100 9 C py 415 0.555608 15 O dyz 413 -0.545513 15 O dxz Vector 498 Occ=0.000000D+00 E= 7.186114D+00 MO Center= 6.2D-01, -1.9D+00, 2.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.131229 9 C s 254 -0.982679 10 C py 77 0.912270 3 O dxy 281 -0.909746 11 C s 195 -0.714061 8 C px 40 -0.707562 2 N px 165 -0.673126 7 C s 252 -0.676169 10 C s 83 -0.641801 3 O dxy 128 -0.635138 5 C py Vector 499 Occ=0.000000D+00 E= 7.194750D+00 MO Center= 1.0D+00, -1.2D+00, 4.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.155595 11 C s 254 2.449219 10 C py 223 -1.825228 9 C s 283 1.632410 11 C py 97 -1.462480 4 C s 128 -1.380249 5 C py 99 -1.242085 4 C py 252 -1.172917 10 C s 126 1.044544 5 C s 225 0.973153 9 C py Vector 500 Occ=0.000000D+00 E= 7.202583D+00 MO Center= -1.4D+00, 2.3D+00, 8.5D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -1.992414 11 C s 194 1.902106 8 C s 493 1.271187 18 O dxy 224 1.238218 9 C px 464 -1.076617 17 O dxy 499 -0.946710 18 O dxy 253 -0.926602 10 C px 470 0.832390 17 O dxy 223 -0.828196 9 C s 98 0.798709 4 C px Vector 501 Occ=0.000000D+00 E= 7.261218D+00 MO Center= 2.6D-01, 1.8D+00, 5.9D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 1.995091 16 N s 223 -1.632296 9 C s 455 -1.511924 17 O s 195 1.218603 8 C px 310 1.036918 12 N s 238 0.993005 9 C dxy 311 -0.992061 12 N px 253 -0.936930 10 C px 43 0.848350 2 N s 194 0.817011 8 C s Vector 502 Occ=0.000000D+00 E= 7.268283D+00 MO Center= 2.0D+00, 9.1D-01, 9.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 1.745228 16 N s 311 1.619940 12 N px 310 -1.574615 12 N s 253 1.295058 10 C px 455 -1.194176 17 O s 266 0.896333 10 C dxx 281 0.891260 11 C s 248 0.879761 10 C s 378 -0.862583 14 O dxz 223 0.852887 9 C s Vector 503 Occ=0.000000D+00 E= 7.337619D+00 MO Center= -1.2D+00, -2.6D+00, -4.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.731849 2 N s 99 3.096066 4 C py 43 2.698602 2 N s 223 2.530525 9 C s 41 2.404905 2 N py 97 -1.861137 4 C s 254 -1.416244 10 C py 283 -1.403808 11 C py 169 1.333293 7 C s 126 -1.298585 5 C s Vector 504 Occ=0.000000D+00 E= 7.363092D+00 MO Center= -8.6D-01, 2.2D+00, 2.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 3.722863 16 N s 426 3.058423 16 N s 397 2.725166 15 O s 194 -2.672997 8 C s 281 2.222016 11 C s 195 2.206018 8 C px 428 -2.056847 16 N py 252 -1.948153 10 C s 310 -1.559546 12 N s 199 1.387954 8 C px Vector 505 Occ=0.000000D+00 E= 7.489171D+00 MO Center= 3.6D-01, 2.0D+00, 6.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.509724 15 O s 225 -5.262103 9 C py 252 -5.186515 10 C s 426 -4.900883 16 N s 196 3.853407 8 C py 126 3.311724 5 C s 223 3.182234 9 C s 219 -2.702704 9 C s 398 -2.592833 15 O px 240 -2.415669 9 C dyy Vector 506 Occ=0.000000D+00 E= 7.501014D+00 MO Center= 3.1D+00, 2.7D-01, 9.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 4.396894 13 O s 368 -3.250069 14 O s 312 -2.316244 12 N py 313 2.111416 12 N pz 397 1.870295 15 O s 340 -1.516359 13 O px 223 1.394971 9 C s 252 -1.376821 10 C s 169 1.341051 7 C s 348 -1.196902 13 O dxy Vector 507 Occ=0.000000D+00 E= 7.519319D+00 MO Center= 2.1D+00, 3.0D-01, 1.0D+00, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.416892 12 N s 368 3.152359 14 O s 339 2.208288 13 O s 455 -1.974213 17 O s 311 -1.934965 12 N px 257 -1.874725 10 C px 252 -1.790020 10 C s 430 -1.781758 16 N s 253 -1.670706 10 C px 306 -1.510868 12 N s Vector 508 Occ=0.000000D+00 E= 7.522744D+00 MO Center= -3.4D-01, 9.8D-01, 3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 3.904048 15 O s 223 3.110992 9 C s 281 3.006604 11 C s 225 -2.813887 9 C py 126 2.764097 5 C s 253 2.504952 10 C px 484 -2.488379 18 O s 194 -2.433462 8 C s 196 2.259521 8 C py 430 -2.195828 16 N s Vector 509 Occ=0.000000D+00 E= 7.531580D+00 MO Center= -8.4D-01, -2.2D+00, -2.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.336375 2 N s 68 3.008677 3 O s 10 2.617736 1 O s 41 1.682350 2 N py 314 -1.610407 12 N s 69 1.514138 3 O px 35 -1.441746 2 N s 368 -1.368713 14 O s 484 -1.371461 18 O s 224 -1.203321 9 C px Vector 510 Occ=0.000000D+00 E= 7.566956D+00 MO Center= -1.2D+00, -2.6D-01, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.743697 1 O s 68 -3.681505 3 O s 455 -3.459274 17 O s 223 3.190033 9 C s 40 -3.046389 2 N px 484 3.036391 18 O s 195 -3.001583 8 C px 98 2.980538 4 C px 427 2.644734 16 N px 281 -2.380258 11 C s Vector 511 Occ=0.000000D+00 E= 7.579458D+00 MO Center= -1.5D+00, 2.9D-02, -2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.560747 5 C s 484 -4.093069 18 O s 455 3.765258 17 O s 427 -3.690031 16 N px 10 3.650850 1 O s 98 3.625589 4 C px 68 -3.541300 3 O s 281 -3.490356 11 C s 40 -3.283586 2 N px 195 3.231726 8 C px Vector 512 Occ=0.000000D+00 E= 7.662253D+00 MO Center= 3.6D-01, 2.4D+00, 7.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.860202 8 C s 223 -3.013932 9 C s 224 2.764570 9 C px 484 -2.405085 18 O s 399 2.304074 15 O py 545 -2.271068 23 H s 430 -2.094099 16 N s 126 1.987206 5 C s 427 -1.978932 16 N px 195 1.812175 8 C px Vector 513 Occ=0.000000D+00 E= 7.677824D+00 MO Center= 4.8D-01, 2.5D+00, 7.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 2.471672 9 C px 430 2.458496 16 N s 195 2.419117 8 C px 401 -2.401470 15 O s 412 -1.956266 15 O dxy 551 -1.750021 23 H px 399 1.658884 15 O py 406 1.441157 15 O dxy 484 1.445127 18 O s 254 -1.370891 10 C py Vector 514 Occ=0.000000D+00 E= 8.758500D+00 MO Center= 7.7D-01, -3.7D-01, 2.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.191460 11 C s 248 3.704287 10 C s 252 3.510936 10 C s 314 -3.527249 12 N s 219 3.113260 9 C s 97 3.004533 4 C s 223 2.528288 9 C s 281 2.476930 11 C s 169 2.311624 7 C s 93 1.986605 4 C s Vector 515 Occ=0.000000D+00 E= 8.813941D+00 MO Center= 1.7D-01, 1.2D-01, 1.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 3.998488 9 C s 194 3.714563 8 C s 223 3.436962 9 C s 97 -3.312698 4 C s 277 -3.045958 11 C s 190 2.901379 8 C s 93 -2.802892 4 C s 43 2.299350 2 N s 430 -2.245755 16 N s 281 -2.137978 11 C s Vector 516 Occ=0.000000D+00 E= 8.944313D+00 MO Center= -2.6D-01, 2.7D-02, -6.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.071840 7 C s 252 4.818775 10 C s 194 -4.373466 8 C s 97 -3.413151 4 C s 161 3.146208 7 C s 169 3.142735 7 C s 248 3.133434 10 C s 190 -3.097271 8 C s 430 3.108462 16 N s 43 2.730540 2 N s Vector 517 Occ=0.000000D+00 E= 8.979842D+00 MO Center= -8.6D-01, -4.3D-02, -1.4D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.290181 7 C s 169 6.159964 7 C s 126 -5.706825 5 C s 161 4.132461 7 C s 252 -3.004568 10 C s 130 -2.652088 5 C s 194 2.628608 8 C s 173 -2.437918 7 C dxx 182 -2.449760 7 C dyy 176 -2.435398 7 C dyy Vector 518 Occ=0.000000D+00 E= 9.009587D+00 MO Center= -1.2D+00, -5.2D-02, -9.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.519686 5 C s 122 4.435422 5 C s 169 4.032661 7 C s 140 -3.132753 5 C dxx 143 -3.042583 5 C dyy 145 -2.992487 5 C dzz 139 -2.866947 5 C dzz 134 -2.832152 5 C dxx 137 -2.831426 5 C dyy 161 2.821337 7 C s Vector 519 Occ=0.000000D+00 E= 9.035434D+00 MO Center= -1.5D-02, 6.6D-02, 4.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.983601 8 C s 223 -6.855953 9 C s 97 -4.856499 4 C s 281 3.537867 11 C s 93 -2.889684 4 C s 190 2.707571 8 C s 219 -2.618237 9 C s 252 2.462246 10 C s 277 2.224141 11 C s 43 2.082529 2 N s Vector 520 Occ=0.000000D+00 E= 9.140380D+00 MO Center= 4.4D-01, -5.1D-01, 1.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.996798 11 C s 252 -7.209101 10 C s 97 -7.107813 4 C s 223 5.719035 9 C s 126 4.582449 5 C s 194 -4.546723 8 C s 277 2.985231 11 C s 248 -2.476649 10 C s 93 -2.264225 4 C s 300 -1.862195 11 C dzz Vector 521 Occ=0.000000D+00 E= 1.283001D+01 MO Center= 2.6D+00, -1.9D-01, 9.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.039958 12 N s 306 6.666506 12 N s 318 -3.170647 12 N dxx 323 -3.173315 12 N dzz 321 -3.157216 12 N dyy 327 -2.636941 12 N dyy 324 -2.594432 12 N dxx 329 -2.580988 12 N dzz 302 -1.818162 12 N s 39 -1.407152 2 N s Vector 522 Occ=0.000000D+00 E= 1.284988D+01 MO Center= -1.0D+00, -1.5D+00, -3.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.636269 2 N s 35 5.837380 2 N s 426 -3.409059 16 N s 422 -3.099383 16 N s 52 -2.808733 2 N dzz 47 -2.794690 2 N dxx 50 -2.804930 2 N dyy 53 -2.350068 2 N dxx 58 -2.356903 2 N dzz 56 -2.307715 2 N dyy Vector 523 Occ=0.000000D+00 E= 1.288295D+01 MO Center= -1.4D+00, 1.2D+00, -1.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.467335 16 N s 422 5.821965 16 N s 39 3.918561 2 N s 35 2.995300 2 N s 434 -2.863949 16 N dxx 437 -2.873426 16 N dyy 439 -2.876693 16 N dzz 445 -2.511567 16 N dzz 440 -2.499057 16 N dxx 443 -2.468932 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.787490D+01 MO Center= 3.2D+00, -9.0D-02, 1.2D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.695287 12 N s 364 5.364303 14 O s 335 5.318529 13 O s 339 4.915414 13 O s 368 4.932333 14 O s 372 -3.999351 14 O s 343 -3.914204 13 O s 257 -2.446401 10 C px 376 -2.340017 14 O dxx 379 -2.345463 14 O dyy Vector 525 Occ=0.000000D+00 E= 1.794190D+01 MO Center= -9.8D-01, -8.2D-01, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.262403 2 N s 64 4.147902 3 O s 6 4.029365 1 O s 68 4.025271 3 O s 10 3.904964 1 O s 430 -3.848637 16 N s 14 -3.542140 1 O s 397 3.413562 15 O s 72 -3.391928 3 O s 393 3.107761 15 O s Vector 526 Occ=0.000000D+00 E= 1.795959D+01 MO Center= -1.3D+00, 5.2D-01, -5.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.705928 16 N s 43 6.038573 2 N s 451 4.415535 17 O s 455 4.357359 17 O s 459 -3.826110 17 O s 10 3.577880 1 O s 480 3.555783 18 O s 6 3.523144 1 O s 484 3.400198 18 O s 488 -3.193512 18 O s Vector 527 Occ=0.000000D+00 E= 1.802050D+01 MO Center= 7.1D-03, 2.0D+00, 5.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.864773 15 O s 393 5.949293 15 O s 430 5.110324 16 N s 488 -4.547410 18 O s 484 4.158895 18 O s 223 3.955899 9 C s 480 3.917083 18 O s 194 -2.731219 8 C s 252 -2.697063 10 C s 405 -2.707872 15 O dxx Vector 528 Occ=0.000000D+00 E= 1.810647D+01 MO Center= 3.2D+00, -3.1D-02, 1.2D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 6.754571 13 O s 372 -6.707095 14 O s 339 -5.838174 13 O s 368 5.735963 14 O s 335 -5.231092 13 O s 364 5.147392 14 O s 316 -3.679618 12 N py 317 3.181408 12 N pz 347 2.353588 13 O dxx 350 2.348639 13 O dyy Vector 529 Occ=0.000000D+00 E= 1.815209D+01 MO Center= -1.3D+00, -2.9D+00, -5.0D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.798577 1 O s 72 -7.705134 3 O s 68 6.056142 3 O s 10 -5.981876 1 O s 44 -5.311459 2 N px 64 5.057878 3 O s 6 -5.016137 1 O s 45 2.958827 2 N py 46 -2.314176 2 N pz 76 -2.304936 3 O dxx Vector 530 Occ=0.000000D+00 E= 1.818222D+01 MO Center= -1.4D+00, 2.4D+00, 1.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 7.975853 17 O s 488 -7.093239 18 O s 455 -6.178364 17 O s 484 5.674699 18 O s 451 -4.868841 17 O s 431 -4.578549 16 N px 480 4.541745 18 O s 432 -3.584889 16 N py 397 -2.661353 15 O s 72 -2.449078 3 O s Vector 531 Occ=0.000000D+00 E= 3.553104D+01 MO Center= -1.1D+00, -3.6D-02, -1.9D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.050335 7 C s 169 7.043563 7 C s 161 5.207578 7 C s 126 4.594962 5 C s 157 -4.112450 7 C s 133 3.174423 5 C pz 130 -3.069057 5 C s 184 -2.761125 7 C dzz 182 -2.615746 7 C dyy 179 -2.569571 7 C dxx Vector 532 Occ=0.000000D+00 E= 3.562777D+01 MO Center= 3.8D-01, -3.3D-01, 2.4D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.389401 8 C s 277 4.285468 11 C s 97 3.960970 4 C s 314 -3.739578 12 N s 252 3.610585 10 C s 165 -3.261824 7 C s 219 2.941115 9 C s 273 -2.695914 11 C s 281 2.669651 11 C s 126 2.370523 5 C s Vector 533 Occ=0.000000D+00 E= 3.613604D+01 MO Center= 4.9D-01, -5.3D-02, 2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.516491 9 C s 219 4.129741 9 C s 277 -4.004522 11 C s 281 -3.624763 11 C s 215 -3.025714 9 C s 273 2.820134 11 C s 97 -2.427667 4 C s 237 -2.301393 9 C dxx 295 2.034985 11 C dxx 190 1.975634 8 C s Vector 534 Occ=0.000000D+00 E= 3.625933D+01 MO Center= -3.7D-01, 3.8D-01, -1.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.010097 8 C s 252 -4.212155 10 C s 281 4.197235 11 C s 97 -3.891429 4 C s 190 3.880721 8 C s 126 -3.486134 5 C s 186 -3.479145 8 C s 165 3.269194 7 C s 430 -3.065011 16 N s 211 -2.875472 8 C dyy Vector 535 Occ=0.000000D+00 E= 3.634117D+01 MO Center= -2.3D-01, -5.7D-01, -2.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.701007 4 C s 252 -4.985009 10 C s 223 4.726623 9 C s 126 -3.931295 5 C s 165 3.885487 7 C s 93 3.563945 4 C s 43 -3.350277 2 N s 89 -3.202705 4 C s 114 -2.668106 4 C dyy 111 -2.357995 4 C dxx Vector 536 Occ=0.000000D+00 E= 3.674531D+01 MO Center= 1.1D-01, -7.6D-02, -9.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -6.033432 10 C s 126 5.490291 5 C s 248 -4.448059 10 C s 223 4.335310 9 C s 122 4.254058 5 C s 281 3.638146 11 C s 165 -3.348610 7 C s 244 3.174601 10 C s 118 -3.125078 5 C s 266 2.362963 10 C dxx Vector 537 Occ=0.000000D+00 E= 3.686112D+01 MO Center= -2.2D-01, -7.6D-02, -1.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.383298 4 C s 126 4.265900 5 C s 194 4.066118 8 C s 223 -3.880226 9 C s 281 -3.627662 11 C s 165 -3.287570 7 C s 190 3.087092 8 C s 93 2.985627 4 C s 219 -2.713924 9 C s 43 -2.613885 2 N s Vector 538 Occ=0.000000D+00 E= 5.107879D+01 MO Center= -8.6D-01, -1.1D+00, -2.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.787982 2 N s 426 -4.412904 16 N s 35 4.293566 2 N s 31 -3.581997 2 N s 422 -2.813397 16 N s 310 -2.355324 12 N s 418 2.358452 16 N s 58 -2.244942 2 N dzz 56 -2.202912 2 N dyy 53 -2.188472 2 N dxx Vector 539 Occ=0.000000D+00 E= 5.116409D+01 MO Center= 1.8D+00, 4.1D-01, 7.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.213460 12 N s 306 4.865547 12 N s 426 -4.178835 16 N s 302 -3.982508 12 N s 324 -2.461605 12 N dxx 422 -2.437875 16 N s 327 -2.417707 12 N dyy 329 -2.371951 12 N dzz 301 2.341143 12 N s 323 -2.346225 12 N dzz Vector 540 Occ=0.000000D+00 E= 5.138932D+01 MO Center= -8.1D-01, 1.2D-01, -5.4D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.051344 16 N s 39 5.965091 2 N s 422 3.684652 16 N s 418 -3.221577 16 N s 35 3.162412 2 N s 310 2.971048 12 N s 31 -2.738488 2 N s 445 -2.153755 16 N dzz 440 -2.134611 16 N dxx 443 -2.110288 16 N dyy Vector 541 Occ=0.000000D+00 E= 6.743578D+01 MO Center= 3.2D+00, -6.4D-02, 1.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.547652 12 N s 339 4.960584 13 O s 368 4.859616 14 O s 343 -4.289162 13 O s 372 -4.284260 14 O s 335 3.647635 13 O s 364 3.648577 14 O s 331 -3.057759 13 O s 360 -3.050471 14 O s 257 -2.775514 10 C px Vector 542 Occ=0.000000D+00 E= 6.777395D+01 MO Center= -1.2D+00, -2.5D+00, -4.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.124751 2 N s 10 5.032645 1 O s 14 -4.959650 1 O s 68 4.822733 3 O s 72 -4.537222 3 O s 6 3.468220 1 O s 103 3.403002 4 C py 64 3.366205 3 O s 2 -2.938044 1 O s 60 -2.844911 3 O s Vector 543 Occ=0.000000D+00 E= 6.788587D+01 MO Center= -1.3D+00, 2.1D+00, 1.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 9.057994 16 N s 455 5.205882 17 O s 459 -5.076476 17 O s 484 4.251834 18 O s 488 -4.164581 18 O s 43 3.999691 2 N s 451 3.563434 17 O s 223 -3.047494 9 C s 447 -3.005779 17 O s 480 2.988873 18 O s Vector 544 Occ=0.000000D+00 E= 6.817951D+01 MO Center= 1.5D-01, 1.7D+00, 5.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.317481 15 O s 488 -6.084394 18 O s 484 4.831963 18 O s 430 4.599821 16 N s 223 4.294272 9 C s 393 3.587288 15 O s 389 -3.172754 15 O s 431 -3.043445 16 N px 368 -3.026926 14 O s 372 2.940434 14 O s Vector 545 Occ=0.000000D+00 E= 6.836431D+01 MO Center= 2.5D+00, 3.5D-01, 9.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 7.014867 13 O s 372 -6.883947 14 O s 339 -5.704802 13 O s 368 5.319572 14 O s 316 -3.764317 12 N py 335 -3.434284 13 O s 317 3.349403 12 N pz 364 3.207237 14 O s 488 -3.182867 18 O s 331 2.951022 13 O s Vector 546 Occ=0.000000D+00 E= 6.853011D+01 MO Center= -1.4D+00, -3.0D+00, -5.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -9.022234 3 O s 14 8.974636 1 O s 68 6.509046 3 O s 44 -6.280785 2 N px 10 -6.207661 1 O s 64 3.613475 3 O s 45 3.495284 2 N py 6 -3.445750 1 O s 60 -3.157525 3 O s 2 3.013626 1 O s Vector 547 Occ=0.000000D+00 E= 6.878958D+01 MO Center= -6.7D-01, 2.5D+00, 3.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.758449 17 O s 488 -6.690527 18 O s 455 -6.388353 17 O s 397 -4.835856 15 O s 484 4.856893 18 O s 431 -4.634326 16 N px 432 -4.007231 16 N py 451 -3.253756 17 O s 447 2.916134 17 O s 393 -2.647521 15 O s center of mass -------------- x = 0.05648442 y = 0.00463501 z = 0.06240657 moments of inertia (a.u.) ------------------ 4094.569453390216 -26.741567837537 -1074.830926418325 -26.741567837537 3699.179731178914 -349.239050579878 -1074.830926418325 -349.239050579878 6288.503811277865 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 0.074992 -1.340369 -1.340369 2.755730 1 0 1 0 0.280553 -0.383424 -0.383424 1.047401 1 0 0 1 -0.593113 -0.751915 -0.751915 0.910717 2 2 0 0 -104.188919 -800.988148 -800.988148 1497.787378 2 1 1 0 -0.588546 -5.958841 -5.958841 11.329136 2 1 0 1 -9.291154 -284.266569 -284.266569 559.241983 2 0 2 0 -107.320399 -902.702296 -902.702296 1698.084194 2 0 1 1 -2.071752 -89.680111 -89.680111 177.288471 2 0 0 2 -77.403600 -247.096926 -247.096926 416.790251 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 19.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.900116 -6.975324 -0.320541 -0.000856 0.000822 -0.000324 2 N -2.077585 -5.027380 -0.908302 -0.002458 -0.001425 0.000665 3 O -4.260999 -5.087777 -1.767329 0.004331 0.000707 0.001539 4 C -0.939624 -2.622056 -0.604084 -0.002965 -0.002859 -0.001629 5 C -2.391458 -0.304871 -1.441882 -0.001211 0.000310 -0.008346 6 H -4.334428 -0.497936 -0.774927 -0.000403 -0.000752 0.004077 7 C -2.394561 -0.019536 -4.337058 0.002190 0.000266 0.004440 8 C -1.285461 2.027742 -0.176664 -0.003951 0.001409 -0.001868 9 C 1.210519 2.116013 0.800564 0.004361 -0.002920 0.005055 10 C 2.572218 -0.165182 0.933158 -0.005981 0.000745 -0.000565 11 C 1.425604 -2.486576 0.413453 0.003722 0.003303 -0.001618 12 N 5.135002 -0.170926 1.882507 -0.000675 -0.000887 0.000193 13 O 6.663752 1.328787 0.984465 0.000573 -0.006309 0.002178 14 O 5.707084 -1.715727 3.531942 0.002006 0.007334 -0.001247 15 O 2.194128 4.211741 1.721145 0.001561 -0.002853 -0.000611 16 N -2.794897 4.133166 -0.021229 -0.005961 0.000548 -0.001735 17 O -1.875509 6.219484 0.884358 0.004336 0.000012 0.000840 18 O -5.017854 4.052884 -0.753195 0.003551 -0.002297 0.001268 19 H -3.277049 -1.657779 -5.220748 -0.000200 -0.000344 -0.000763 20 H -0.468685 0.151930 -5.054751 -0.000063 0.000088 -0.000988 21 H -3.449241 1.660359 -4.895101 -0.000176 0.000483 -0.000829 22 H 2.419118 -4.216317 0.844881 0.000316 -0.000858 -0.000842 23 H 0.761082 5.517379 1.568845 -0.002046 0.005476 0.001110 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.10 | 198.87 | ---------------------------------------- | WALL | 0.10 | 199.15 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 5 -961.30842144 -1.5D-03 0.00525 0.00145 0.03756 0.14955 9470.1 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.24400 -0.00119 2 Stretch 2 3 1.24203 -0.00461 3 Stretch 2 4 1.41728 -0.00074 4 Stretch 4 5 1.51340 0.00093 5 Stretch 4 11 1.36442 0.00217 6 Stretch 5 6 1.09185 0.00177 7 Stretch 5 7 1.53948 -0.00180 8 Stretch 5 8 1.52134 0.00114 9 Stretch 7 19 1.09010 0.00069 10 Stretch 7 20 1.09137 0.00029 11 Stretch 7 21 1.09039 0.00071 12 Stretch 8 9 1.41921 0.00287 13 Stretch 8 16 1.37335 -0.00251 14 Stretch 9 10 1.40762 -0.00229 15 Stretch 9 15 1.31839 0.00220 16 Stretch 10 11 1.39744 -0.00070 17 Stretch 10 12 1.44623 0.00217 18 Stretch 11 22 1.07999 0.00070 19 Stretch 12 13 1.22887 -0.00454 20 Stretch 12 14 1.23360 -0.00525 21 Stretch 15 23 1.02904 0.00510 22 Stretch 16 17 1.29817 0.00194 23 Stretch 16 18 1.23920 -0.00369 24 Bend 1 2 3 122.42051 0.00012 25 Bend 1 2 4 120.19619 0.00050 26 Bend 2 4 5 118.59998 0.00107 27 Bend 2 4 11 118.80168 0.00003 28 Bend 3 2 4 117.38318 -0.00062 29 Bend 4 5 6 107.91078 -0.00045 30 Bend 4 5 7 111.81076 0.00040 31 Bend 4 5 8 109.46174 -0.00068 32 Bend 4 11 10 121.47706 0.00073 33 Bend 4 11 22 119.04213 -0.00063 34 Bend 5 4 11 122.59649 -0.00110 35 Bend 5 7 19 110.44863 0.00020 36 Bend 5 7 20 110.69968 0.00059 37 Bend 5 7 21 110.48889 0.00033 38 Bend 5 8 9 123.03142 -0.00023 39 Bend 5 8 16 117.44117 0.00173 40 Bend 6 5 7 109.26027 0.00094 41 Bend 6 5 8 107.21351 -0.00024 42 Bend 7 5 8 111.02648 -0.00000 43 Bend 8 9 10 117.79831 -0.00024 44 Bend 8 9 15 121.98902 0.00065 45 Bend 8 16 17 119.60870 -0.00245 46 Bend 8 16 18 120.36969 -0.00020 47 Bend 9 8 16 119.52248 -0.00151 48 Bend 9 10 11 121.45234 0.00146 49 Bend 9 10 12 119.94401 -0.00132 50 Bend 9 15 23 104.17607 0.00314 51 Bend 10 9 15 120.05750 -0.00041 52 Bend 10 11 22 119.47677 -0.00010 53 Bend 10 12 13 118.79182 0.00143 54 Bend 10 12 14 118.50923 0.00206 55 Bend 11 10 12 118.27292 -0.00014 56 Bend 13 12 14 122.68583 -0.00347 57 Bend 17 16 18 120.02024 0.00266 58 Bend 19 7 20 108.47409 -0.00040 59 Bend 19 7 21 108.23467 -0.00030 60 Bend 20 7 21 108.41760 -0.00046 61 Torsion 1 2 4 5 177.49490 0.00013 62 Torsion 1 2 4 11 -2.02293 -0.00006 63 Torsion 2 4 5 6 44.62048 0.00058 64 Torsion 2 4 5 7 -75.56028 -0.00054 65 Torsion 2 4 5 8 160.98370 -0.00032 66 Torsion 2 4 11 10 -175.22245 0.00066 67 Torsion 2 4 11 22 4.04173 0.00052 68 Torsion 3 2 4 5 -2.63050 0.00017 69 Torsion 3 2 4 11 177.85167 -0.00003 70 Torsion 4 5 7 19 60.29939 0.00032 71 Torsion 4 5 7 20 -59.86051 0.00032 72 Torsion 4 5 7 21 -179.97602 0.00029 73 Torsion 4 5 8 9 21.76016 0.00007 74 Torsion 4 5 8 16 -159.05306 0.00022 75 Torsion 4 11 10 9 9.92240 -0.00009 76 Torsion 4 11 10 12 -176.68712 -0.00020 77 Torsion 5 4 11 10 5.28004 0.00044 78 Torsion 5 4 11 22 -175.45579 0.00030 79 Torsion 5 8 9 10 -9.63410 -0.00009 80 Torsion 5 8 9 15 174.89446 0.00001 81 Torsion 5 8 16 17 -175.28240 0.00020 82 Torsion 5 8 16 18 4.29120 0.00032 83 Torsion 6 5 4 11 -135.88104 0.00079 84 Torsion 6 5 7 19 -59.08851 0.00001 85 Torsion 6 5 7 20 -179.24842 0.00001 86 Torsion 6 5 7 21 60.63608 -0.00002 87 Torsion 6 5 8 9 138.56439 -0.00095 88 Torsion 6 5 8 16 -42.24883 -0.00080 89 Torsion 7 5 4 11 103.93820 -0.00033 90 Torsion 7 5 8 9 -102.15740 0.00004 91 Torsion 7 5 8 16 77.02938 0.00019 92 Torsion 8 5 4 11 -19.51782 -0.00011 93 Torsion 8 5 7 19 -177.13284 -0.00028 94 Torsion 8 5 7 20 62.70725 -0.00028 95 Torsion 8 5 7 21 -57.40826 -0.00031 96 Torsion 8 9 10 11 -7.55330 -0.00002 97 Torsion 8 9 10 12 179.16494 0.00001 98 Torsion 8 9 15 23 1.55504 0.00011 99 Torsion 9 8 16 17 3.93409 0.00035 100 Torsion 9 8 16 18 -176.49231 0.00047 101 Torsion 9 10 11 22 -169.33863 0.00005 102 Torsion 9 10 12 13 -51.13370 -0.00148 103 Torsion 9 10 12 14 130.14827 -0.00185 104 Torsion 10 9 8 16 171.19531 -0.00027 105 Torsion 10 9 15 23 -173.81640 0.00020 106 Torsion 11 10 9 15 168.00923 -0.00007 107 Torsion 11 10 12 13 135.37287 -0.00156 108 Torsion 11 10 12 14 -43.34516 -0.00193 109 Torsion 12 10 9 15 -5.27253 -0.00003 110 Torsion 12 10 11 22 4.05184 -0.00007 111 Torsion 15 9 8 16 -4.27614 -0.00017 Restricting large step in mode 1 eval= 6.1D-03 step= 3.1D-01 new= 3.0D-01 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.75949E-07 Largest S eigenvalue : 5.79387E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.76D-07 1.01D-06 1.40D-06 1.99D-06 4.17D-06 5.79D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 9481.1 Time prior to 1st pass: 9481.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.3025381974 -2.23D+03 6.39D-04 4.78D-02 9569.9 d= 0,ls=0.0,diis 2 -961.3095249976 -6.99D-03 1.25D-04 1.05D-03 9657.3 d= 0,ls=0.0,diis 3 -961.3094176996 1.07D-04 7.83D-05 2.32D-03 9746.6 d= 0,ls=0.0,diis 4 -961.3096555475 -2.38D-04 2.46D-05 2.33D-04 9834.5 d= 0,ls=0.0,diis 5 -961.3096769248 -2.14D-05 9.58D-06 4.70D-05 9922.8 d= 0,ls=0.0,diis 6 -961.3096811751 -4.25D-06 3.98D-06 4.31D-06 10009.1 d= 0,ls=0.0,diis 7 -961.3096814273 -2.52D-07 2.11D-06 2.15D-06 10096.0 Total DFT energy = -961.309681427275 One electron energy = -3850.956137506185 Coulomb energy = 1742.461600348575 Exchange-Corr. energy = -121.235419892116 Nuclear repulsion energy = 1268.420275622451 Numeric. integr. density = 125.999969811697 Total iterative time = 614.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.905990D+01 MO Center= 1.2D+00, 2.2D+00, 9.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552724 15 O s 389 0.463111 15 O s 397 0.048808 15 O s 223 0.030077 9 C s Vector 2 Occ=2.000000D+00 E=-1.904828D+01 MO Center= 3.5D+00, 7.5D-01, 5.5D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552668 13 O s 331 0.463280 13 O s 343 -0.050862 13 O s 339 0.043062 13 O s 314 0.032877 12 N s Vector 3 Occ=2.000000D+00 E=-1.904735D+01 MO Center= 3.0D+00, -9.7D-01, 1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552669 14 O s 360 0.463282 14 O s 372 -0.050090 14 O s 368 0.042925 14 O s 314 0.032911 12 N s Vector 4 Occ=2.000000D+00 E=-1.903658D+01 MO Center= -1.0D+00, 3.3D+00, 4.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552717 17 O s 447 0.463198 17 O s 459 -0.060353 17 O s 455 0.047691 17 O s 430 0.044763 16 N s Vector 5 Occ=2.000000D+00 E=-1.903594D+01 MO Center= -2.3D+00, -2.7D+00, -9.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552702 3 O s 60 0.463228 3 O s 72 -0.059479 3 O s 68 0.045768 3 O s 43 0.040490 2 N s 44 -0.030669 2 N px Vector 6 Occ=2.000000D+00 E=-1.903470D+01 MO Center= -2.7D+00, 2.1D+00, -4.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552703 18 O s 476 0.463214 18 O s 488 -0.059275 18 O s 484 0.046647 18 O s 430 0.043269 16 N s 431 -0.028515 16 N px Vector 7 Occ=2.000000D+00 E=-1.903221D+01 MO Center= -4.8D-01, -3.7D+00, -1.6D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552701 1 O s 2 0.463240 1 O s 14 -0.059332 1 O s 10 0.045593 1 O s 43 0.044154 2 N s Vector 8 Occ=2.000000D+00 E=-1.444136D+01 MO Center= 2.7D+00, -9.6D-02, 9.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559277 12 N s 302 0.457660 12 N s 310 0.049289 12 N s Vector 9 Occ=2.000000D+00 E=-1.442935D+01 MO Center= -1.1D+00, -2.7D+00, -4.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559278 2 N s 31 0.457655 2 N s 39 0.054205 2 N s Vector 10 Occ=2.000000D+00 E=-1.442617D+01 MO Center= -1.5D+00, 2.2D+00, -1.1D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559284 16 N s 418 0.457625 16 N s 426 0.054998 16 N s Vector 11 Occ=2.000000D+00 E=-1.017869D+01 MO Center= 6.4D-01, 1.1D+00, 4.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565301 9 C s 215 0.452696 9 C s 223 0.041809 9 C s 219 0.037294 9 C s Vector 12 Occ=2.000000D+00 E=-1.012119D+01 MO Center= 1.4D+00, -8.6D-02, 4.9D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.565136 10 C s 244 0.452339 10 C s 252 0.058036 10 C s 248 0.034514 10 C s 314 -0.028163 12 N s 266 -0.025187 10 C dxx Vector 13 Occ=2.000000D+00 E=-1.011978D+01 MO Center= -6.8D-01, 1.1D+00, -8.8D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565239 8 C s 186 0.452440 8 C s 194 0.058370 8 C s 190 0.031735 8 C s Vector 14 Occ=2.000000D+00 E=-1.011631D+01 MO Center= -5.0D-01, -1.4D+00, -3.0D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.564844 4 C s 89 0.452140 4 C s 97 0.065170 4 C s 43 -0.031968 2 N s 93 0.030931 4 C s Vector 15 Occ=2.000000D+00 E=-1.010627D+01 MO Center= 7.5D-01, -1.3D+00, 2.3D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564692 11 C s 273 0.452237 11 C s 277 0.040419 11 C s 281 0.035490 11 C s Vector 16 Occ=2.000000D+00 E=-1.010336D+01 MO Center= -1.3D+00, -1.6D-01, -7.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565316 5 C s 118 0.452509 5 C s 122 0.037188 5 C s 126 0.037101 5 C s 165 -0.026973 7 C s Vector 17 Occ=2.000000D+00 E=-1.006652D+01 MO Center= -1.3D+00, -1.3D-02, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565201 7 C s 157 0.452924 7 C s 165 0.065654 7 C s 169 0.031747 7 C s 161 0.030856 7 C s Vector 18 Occ=2.000000D+00 E=-1.113071D+00 MO Center= 3.0D+00, -9.4D-02, 1.1D+00, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.391491 12 N s 335 0.268783 13 O s 364 0.262029 14 O s 310 0.170185 12 N s 339 0.154543 13 O s 368 0.153269 14 O s 302 -0.139874 12 N s 314 0.119472 12 N s 301 -0.092616 12 N s 331 -0.091869 13 O s Vector 19 Occ=2.000000D+00 E=-1.099112D+00 MO Center= -1.2D+00, -2.9D+00, -5.1D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.393363 2 N s 64 0.266837 3 O s 6 0.259069 1 O s 39 0.157980 2 N s 10 0.156657 1 O s 68 0.156940 3 O s 31 -0.139948 2 N s 43 0.103761 2 N s 30 -0.092628 2 N s 60 -0.091663 3 O s Vector 20 Occ=2.000000D+00 E=-1.091688D+00 MO Center= -1.7D+00, 2.4D+00, -1.9D-02, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.388234 16 N s 480 0.280933 18 O s 451 0.237842 17 O s 484 0.174813 18 O s 426 0.166050 16 N s 418 -0.138074 16 N s 455 0.137686 17 O s 430 0.115973 16 N s 476 -0.097016 18 O s 417 -0.091262 16 N s Vector 21 Occ=2.000000D+00 E=-9.829553D-01 MO Center= 7.9D-01, 2.0D+00, 7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.476326 15 O s 397 0.336676 15 O s 389 -0.162450 15 O s 219 0.159700 9 C s 223 0.151935 9 C s 388 -0.105202 15 O s 480 -0.100913 18 O s 252 -0.095290 10 C s 225 -0.092909 9 C py 484 -0.076743 18 O s Vector 22 Occ=2.000000D+00 E=-9.381005D-01 MO Center= 3.0D+00, -1.0D-01, 1.1D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 335 0.358441 13 O s 364 -0.359845 14 O s 368 -0.248557 14 O s 339 0.245116 13 O s 308 0.164064 12 N py 360 0.122212 14 O s 331 -0.121560 13 O s 309 -0.118114 12 N pz 304 0.115431 12 N py 305 -0.082988 12 N pz Vector 23 Occ=2.000000D+00 E=-9.238137D-01 MO Center= -1.3D+00, -3.0D+00, -5.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.358787 1 O s 64 -0.353783 3 O s 10 0.271120 1 O s 68 -0.267249 3 O s 36 0.167996 2 N px 2 -0.123034 1 O s 60 0.121154 3 O s 32 0.117225 2 N px 37 -0.095373 2 N py 1 -0.079672 1 O s Vector 24 Occ=2.000000D+00 E=-9.124014D-01 MO Center= -1.4D+00, 2.6D+00, 1.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.383181 17 O s 480 -0.318659 18 O s 455 0.289233 17 O s 484 -0.246805 18 O s 423 0.143228 16 N px 447 -0.130632 17 O s 393 -0.117028 15 O s 476 0.109176 18 O s 424 0.100549 16 N py 419 0.099290 16 N px Vector 25 Occ=2.000000D+00 E=-7.899991D-01 MO Center= 3.3D-02, -2.1D-01, -8.2D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.215999 4 C s 248 0.210463 10 C s 277 0.203249 11 C s 190 0.187968 8 C s 122 0.168542 5 C s 219 0.137031 9 C s 393 -0.105841 15 O s 397 -0.080351 15 O s 89 -0.079616 4 C s 252 0.078895 10 C s Vector 26 Occ=2.000000D+00 E=-7.331559D-01 MO Center= -6.6D-02, 7.1D-01, 1.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.259774 8 C s 248 -0.211379 10 C s 430 -0.174553 16 N s 277 -0.155161 11 C s 422 0.135782 16 N s 451 -0.132675 17 O s 480 -0.133152 18 O s 424 -0.121921 16 N py 122 0.120385 5 C s 194 0.115692 8 C s Vector 27 Occ=2.000000D+00 E=-7.201166D-01 MO Center= 6.1D-03, -7.3D-01, -2.8D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.264530 4 C s 248 -0.188364 10 C s 43 -0.158622 2 N s 219 -0.148061 9 C s 37 0.128436 2 N py 35 0.121453 2 N s 64 -0.120649 3 O s 314 0.118413 12 N s 6 -0.114585 1 O s 68 -0.106385 3 O s Vector 28 Occ=2.000000D+00 E=-6.511392D-01 MO Center= -1.0D+00, -8.8D-02, -1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.294206 7 C s 122 0.242454 5 C s 422 -0.134203 16 N s 169 0.124700 7 C s 430 0.119663 16 N s 43 0.116744 2 N s 451 0.109804 17 O s 35 -0.107649 2 N s 157 -0.107401 7 C s 277 -0.101982 11 C s Vector 29 Occ=2.000000D+00 E=-6.187435D-01 MO Center= 8.2D-01, -1.7D-01, 3.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.226330 12 N s 219 -0.165610 9 C s 335 -0.149504 13 O s 277 -0.148473 11 C s 364 -0.147772 14 O s 307 -0.145356 12 N px 310 0.142621 12 N s 249 0.141070 10 C px 35 0.137078 2 N s 339 -0.136847 13 O s Vector 30 Occ=2.000000D+00 E=-5.976943D-01 MO Center= 2.6D-01, -2.3D-01, 1.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 -0.282318 11 C s 219 0.280217 9 C s 35 0.160766 2 N s 250 0.132154 10 C py 64 -0.119733 3 O s 393 -0.118087 15 O s 68 -0.108706 3 O s 223 0.105470 9 C s 273 0.101365 11 C s 215 -0.094586 9 C s Vector 31 Occ=2.000000D+00 E=-5.507445D-01 MO Center= -7.7D-01, 1.3D-01, -1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.305345 7 C s 122 -0.207538 5 C s 422 0.112417 16 N s 157 -0.107363 7 C s 165 0.102034 7 C s 126 -0.099817 5 C s 306 -0.099814 12 N s 219 0.098868 9 C s 125 -0.094106 5 C pz 455 -0.091698 17 O s Vector 32 Occ=2.000000D+00 E=-5.093488D-01 MO Center= -2.8D-01, 1.4D+00, 1.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.203924 16 N s 480 -0.171903 18 O s 484 -0.169004 18 O s 220 0.147921 9 C px 190 -0.146252 8 C s 395 -0.143349 15 O py 194 -0.140360 8 C s 455 -0.124618 17 O s 426 0.123187 16 N s 35 -0.109444 2 N s Vector 33 Occ=2.000000D+00 E=-4.799826D-01 MO Center= 1.1D+00, -4.6D-01, 3.9D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.232153 12 N s 339 -0.199571 13 O s 335 -0.192338 13 O s 368 -0.182729 14 O s 248 -0.179293 10 C s 364 -0.171970 14 O s 35 -0.164859 2 N s 68 0.153253 3 O s 64 0.142603 3 O s 93 0.128682 4 C s Vector 34 Occ=2.000000D+00 E=-4.518043D-01 MO Center= -1.8D-01, -5.9D-01, 9.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.177258 3 O s 64 0.156257 3 O s 35 -0.151474 2 N s 10 0.144444 1 O s 169 -0.138797 7 C s 6 0.132388 1 O s 368 0.126667 14 O s 484 0.124736 18 O s 451 0.114715 17 O s 455 0.114839 17 O s Vector 35 Occ=2.000000D+00 E=-4.422216D-01 MO Center= 7.4D-01, 5.2D-01, 4.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.157972 16 N s 455 -0.150603 17 O s 451 -0.139602 17 O s 309 -0.136863 12 N pz 424 0.128584 16 N py 308 -0.127934 12 N py 488 -0.128092 18 O s 431 -0.112942 16 N px 199 0.107169 8 C px 339 0.105316 13 O s Vector 36 Occ=2.000000D+00 E=-4.394031D-01 MO Center= 2.7D-01, 1.0D-01, 2.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 395 0.205873 15 O py 399 0.147675 15 O py 391 0.141485 15 O py 221 -0.139584 9 C py 10 0.132760 1 O s 6 0.128073 1 O s 277 -0.123641 11 C s 93 0.108989 4 C s 248 0.101223 10 C s 35 -0.098636 2 N s Vector 37 Occ=2.000000D+00 E=-4.202835D-01 MO Center= 1.7D-01, -2.2D-01, 2.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.162502 7 C s 368 0.141473 14 O s 425 -0.132417 16 N pz 307 -0.129372 12 N px 364 0.121782 14 O s 43 0.119542 2 N s 430 0.107443 16 N s 249 0.100245 10 C px 130 -0.098603 5 C s 37 -0.091616 2 N py Vector 38 Occ=2.000000D+00 E=-4.158004D-01 MO Center= 6.6D-01, 3.1D-01, 3.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.172110 7 C s 425 -0.162516 16 N pz 307 0.152524 12 N px 337 -0.133657 13 O py 309 -0.124742 12 N pz 339 -0.120445 13 O s 126 0.119689 5 C s 133 0.111101 5 C pz 421 -0.106968 16 N pz 335 -0.104963 13 O s Vector 39 Occ=2.000000D+00 E=-4.138708D-01 MO Center= -1.2D+00, -1.3D+00, -3.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.264069 2 N pz 34 0.173378 2 N pz 42 0.167645 2 N pz 9 0.136582 1 O pz 425 -0.128410 16 N pz 67 0.113586 3 O pz 13 0.102252 1 O pz 43 -0.095928 2 N s 65 -0.094803 3 O px 5 0.092033 1 O pz Vector 40 Occ=2.000000D+00 E=-4.095409D-01 MO Center= 1.5D+00, 9.7D-02, 6.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 0.212587 12 N pz 368 -0.185192 14 O s 339 0.153703 13 O s 364 -0.153746 14 O s 366 0.148147 14 O py 425 -0.142300 16 N pz 305 0.139654 12 N pz 335 0.123659 13 O s 313 0.114360 12 N pz 337 0.112601 13 O py Vector 41 Occ=2.000000D+00 E=-4.031552D-01 MO Center= -1.3D+00, -8.0D-02, -3.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 0.182541 18 O s 423 0.181112 16 N px 36 -0.157811 2 N px 480 0.152934 18 O s 68 -0.150440 3 O s 64 -0.125115 3 O s 481 -0.122173 18 O px 419 0.119651 16 N px 192 0.108097 8 C py 32 -0.103821 2 N px Vector 42 Occ=2.000000D+00 E=-3.959094D-01 MO Center= 1.6D+00, -2.1D-01, 5.0D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 0.209767 12 N py 339 -0.170590 13 O s 304 0.137071 12 N py 335 -0.134678 13 O s 367 0.133994 14 O pz 93 -0.131898 4 C s 368 0.129036 14 O s 336 -0.127224 13 O px 312 0.111746 12 N py 535 0.111284 22 H s Vector 43 Occ=2.000000D+00 E=-3.901361D-01 MO Center= -1.4D+00, -5.8D-01, -3.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.178471 1 O s 68 -0.176150 3 O s 484 -0.168085 18 O s 36 -0.166381 2 N px 423 -0.149218 16 N px 8 -0.146213 1 O py 65 0.143796 3 O px 169 0.138155 7 C s 481 0.136199 18 O px 6 0.132009 1 O s Vector 44 Occ=2.000000D+00 E=-3.694104D-01 MO Center= -4.9D-01, 6.6D-01, -9.3D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.151170 15 O px 397 0.137339 15 O s 481 -0.136452 18 O px 484 0.125803 18 O s 393 0.121556 15 O s 124 0.119559 5 C py 398 0.117668 15 O px 430 0.116304 16 N s 390 0.105935 15 O px 10 0.105151 1 O s Vector 45 Occ=2.000000D+00 E=-3.444434D-01 MO Center= -3.2D-01, -2.8D-01, -5.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 0.139267 7 C px 123 0.134446 5 C px 250 -0.133016 10 C py 278 0.116873 11 C px 279 0.107665 11 C py 147 -0.103780 6 H s 158 0.099883 7 C px 119 0.094575 5 C px 515 0.094770 20 H s 246 -0.094297 10 C py Vector 46 Occ=2.000000D+00 E=-3.304303D-01 MO Center= 4.2D-02, 1.5D-01, -2.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 -0.141023 11 C py 250 0.130829 10 C py 125 -0.116836 5 C pz 222 -0.110964 9 C pz 169 0.109546 7 C s 164 0.107096 7 C pz 396 -0.102911 15 O pz 525 -0.102687 21 H s 275 -0.100789 11 C py 395 0.100040 15 O py Vector 47 Occ=2.000000D+00 E=-3.212969D-01 MO Center= 2.4D-01, 6.3D-01, -7.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.221650 15 O pz 400 0.188339 15 O pz 392 0.151845 15 O pz 222 0.122336 9 C pz 279 -0.109279 11 C py 163 -0.104203 7 C py 221 -0.096705 9 C py 525 -0.090978 21 H s 535 0.090545 22 H s 230 0.085977 9 C pz Vector 48 Occ=2.000000D+00 E=-3.136283D-01 MO Center= -1.2D-01, 9.6D-01, -5.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.222101 15 O px 398 0.180658 15 O px 390 0.153983 15 O px 397 0.144722 15 O s 505 0.144629 19 H s 164 -0.128542 7 C pz 222 -0.119033 9 C pz 163 -0.109264 7 C py 504 0.107512 19 H s 125 0.105286 5 C pz Vector 49 Occ=2.000000D+00 E=-2.892908D-01 MO Center= -5.0D-01, 2.9D-01, -9.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.203984 7 C s 125 0.190451 5 C pz 164 -0.164507 7 C pz 515 0.153776 20 H s 430 -0.133877 16 N s 396 -0.130863 15 O pz 121 0.127000 5 C pz 162 0.126777 7 C px 168 -0.117316 7 C pz 130 0.116021 5 C s Vector 50 Occ=2.000000D+00 E=-2.692896D-01 MO Center= -9.2D-01, 5.7D-02, -1.3D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.196355 7 C py 525 0.169001 21 H s 124 -0.154091 5 C py 167 0.144745 7 C py 159 0.141651 7 C py 505 -0.136195 19 H s 128 -0.131152 5 C py 524 0.121774 21 H s 394 0.114595 15 O px 120 -0.103358 5 C py Vector 51 Occ=2.000000D+00 E=-2.541471D-01 MO Center= -8.3D-01, 1.6D-01, -9.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.195946 5 C px 162 -0.162822 7 C px 127 0.152281 5 C px 147 -0.146977 6 H s 515 -0.144262 20 H s 119 0.134288 5 C px 158 -0.117185 7 C px 166 -0.116609 7 C px 126 0.114278 5 C s 146 -0.112096 6 H s Vector 52 Occ=2.000000D+00 E=-2.316630D-01 MO Center= 8.0D-01, -4.0D-01, 2.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.196579 11 C pz 169 -0.164201 7 C s 251 0.162870 10 C pz 396 -0.146084 15 O pz 284 0.139517 11 C pz 400 -0.135567 15 O pz 255 0.132191 10 C pz 276 0.129616 11 C pz 96 0.113304 4 C pz 247 0.106974 10 C pz Vector 53 Occ=2.000000D+00 E=-2.116402D-01 MO Center= 9.6D-01, 5.7D-01, 5.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.200033 13 O px 340 0.176973 13 O px 365 0.169284 14 O px 430 0.154438 16 N s 369 0.153505 14 O px 332 0.141035 13 O px 452 -0.136333 17 O px 453 0.131728 17 O py 456 -0.128620 17 O px 482 0.121704 18 O py Vector 54 Occ=2.000000D+00 E=-2.050910D-01 MO Center= 3.0D+00, -1.3D-01, 1.1D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.306124 10 C px 338 -0.257885 13 O pz 314 -0.255327 12 N s 342 -0.238489 13 O pz 367 0.202046 14 O pz 371 0.188811 14 O pz 334 -0.177791 13 O pz 366 0.178550 14 O py 337 -0.163491 13 O py 370 0.159443 14 O py Vector 55 Occ=2.000000D+00 E=-1.988326D-01 MO Center= -1.5D+00, 2.4D+00, 1.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.280443 17 O pz 458 0.262934 17 O pz 483 -0.223928 18 O pz 487 -0.202692 18 O pz 450 0.193835 17 O pz 430 0.191586 16 N s 479 -0.154040 18 O pz 482 0.153455 18 O py 452 -0.148634 17 O px 456 -0.142730 17 O px Vector 56 Occ=2.000000D+00 E=-1.979085D-01 MO Center= -1.3D+00, -1.3D+00, -3.6D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.228991 3 O py 70 0.215525 3 O py 43 -0.202398 2 N s 8 0.181777 1 O py 62 0.160994 3 O py 12 0.159789 1 O py 7 0.144336 1 O px 11 0.142681 1 O px 4 0.129208 1 O py 103 -0.113284 4 C py Vector 57 Occ=2.000000D+00 E=-1.965738D-01 MO Center= 3.9D-01, -1.5D-01, 3.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -0.191101 16 N s 365 0.179336 14 O px 369 0.167897 14 O px 314 0.140848 12 N s 336 0.139726 13 O px 361 0.126225 14 O px 340 0.118784 13 O px 9 0.117943 1 O pz 67 -0.111729 3 O pz 13 0.109961 1 O pz Vector 58 Occ=2.000000D+00 E=-1.944412D-01 MO Center= -9.1D-01, -2.2D+00, -3.6D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.259993 3 O pz 9 0.256217 1 O pz 71 -0.238748 3 O pz 13 0.234818 1 O pz 63 -0.179175 3 O pz 5 0.176373 1 O pz 7 -0.125600 1 O px 43 0.123643 2 N s 11 -0.116157 1 O px 65 0.092819 3 O px Vector 59 Occ=2.000000D+00 E=-1.866924D-01 MO Center= 1.8D+00, 1.8D-01, 7.2D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 0.217346 14 O px 369 0.211813 14 O px 338 -0.178708 13 O pz 340 -0.167651 13 O px 336 -0.163541 13 O px 342 -0.160936 13 O pz 361 0.149782 14 O px 366 0.141742 14 O py 337 0.139261 13 O py 482 0.137058 18 O py Vector 60 Occ=2.000000D+00 E=-1.773580D-01 MO Center= -7.8D-01, 1.5D+00, 1.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.265641 18 O py 486 0.252507 18 O py 452 0.224331 17 O px 456 0.207161 17 O px 478 0.184662 18 O py 488 -0.167729 18 O s 448 0.155756 17 O px 132 -0.143804 5 C py 431 -0.143204 16 N px 365 -0.115632 14 O px Vector 61 Occ=2.000000D+00 E=-1.744160D-01 MO Center= -1.2D+00, -2.5D+00, -4.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.293426 3 O py 70 0.280313 3 O py 7 -0.254383 1 O px 11 -0.231133 1 O px 62 0.203899 3 O py 3 -0.178517 1 O px 72 0.174515 3 O s 44 0.169331 2 N px 14 -0.136823 1 O s 9 -0.122078 1 O pz Vector 62 Occ=2.000000D+00 E=-1.552911D-01 MO Center= -2.9D-01, 7.3D-01, 1.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.198323 8 C pz 396 -0.187444 15 O pz 400 -0.182937 15 O pz 197 0.165012 8 C pz 201 0.145271 8 C pz 189 0.130389 8 C pz 392 -0.128540 15 O pz 96 -0.125794 4 C pz 222 0.125007 9 C pz 483 -0.121307 18 O pz Vector 63 Occ=2.000000D+00 E=-1.004403D-01 MO Center= -2.5D-02, -1.0D-01, 2.7D-03, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.205218 10 C pz 255 0.198083 10 C pz 100 -0.188757 4 C pz 96 -0.178341 4 C pz 197 -0.160040 8 C pz 193 -0.153055 8 C pz 247 0.134187 10 C pz 92 -0.116776 4 C pz 487 0.111117 18 O pz 483 0.108082 18 O pz Vector 64 Occ=0.000000D+00 E= 1.056638D-02 MO Center= -5.8D-01, -5.6D-01, -8.0D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.218399 2 N pz 288 -0.215975 11 C pz 507 0.209088 19 H s 284 -0.197119 11 C pz 38 0.194306 2 N pz 226 0.187950 9 C pz 314 0.178686 12 N s 429 -0.175324 16 N pz 280 -0.168958 11 C pz 71 -0.167949 3 O pz Vector 65 Occ=0.000000D+00 E= 1.998339D-02 MO Center= 1.6D+00, 7.9D-02, 6.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 313 0.259659 12 N pz 199 0.218260 8 C px 317 0.219054 12 N pz 309 0.217317 12 N pz 131 -0.213702 5 C px 149 -0.205507 6 H s 133 0.202802 5 C pz 312 0.198762 12 N py 537 0.184487 22 H s 308 0.175709 12 N py Vector 66 Occ=0.000000D+00 E= 6.681855D-02 MO Center= -2.6D-02, -4.0D-02, -1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 2.262964 7 C s 130 -0.697088 5 C s 527 -0.603551 21 H s 507 -0.557611 19 H s 259 -0.378557 10 C pz 133 0.376508 5 C pz 149 0.355103 6 H s 165 0.313581 7 C s 433 -0.311130 16 N pz 131 0.283106 5 C px Vector 67 Occ=0.000000D+00 E= 8.948965D-02 MO Center= -5.7D-01, 7.0D-03, -2.6D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.108091 7 C s 133 4.753823 5 C pz 130 -4.380503 5 C s 517 -2.484240 20 H s 102 2.091077 4 C px 172 2.045053 7 C pz 199 1.915564 8 C px 43 1.593217 2 N s 430 1.570702 16 N s 131 -1.526512 5 C px Vector 68 Occ=0.000000D+00 E= 1.077377D-01 MO Center= -2.3D-01, 7.7D-01, -6.8D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.735473 7 C s 130 -4.160675 5 C s 149 2.280392 6 H s 133 2.228870 5 C pz 537 2.233569 22 H s 200 2.048512 8 C py 547 1.947415 23 H s 314 -1.891566 12 N s 131 1.830112 5 C px 257 1.830108 10 C px Vector 69 Occ=0.000000D+00 E= 1.120022D-01 MO Center= 7.8D-01, -4.8D-01, 9.4D-03, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.740750 22 H s 287 4.908859 11 C py 229 2.921452 9 C py 103 -2.672901 4 C py 286 -2.566859 11 C px 547 -2.201255 23 H s 43 -2.149156 2 N s 527 -1.999663 21 H s 132 1.925947 5 C py 258 -1.698729 10 C py Vector 70 Occ=0.000000D+00 E= 1.152933D-01 MO Center= -1.7D+00, 3.5D-02, -1.2D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.535895 6 H s 169 3.409877 7 C s 130 -2.968088 5 C s 517 -2.841844 20 H s 131 2.762289 5 C px 430 2.090384 16 N s 507 1.765345 19 H s 256 -1.609608 10 C s 198 -1.302927 8 C s 199 1.282982 8 C px Vector 71 Occ=0.000000D+00 E= 1.298765D-01 MO Center= -4.7D-01, -3.9D-01, -2.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 1.861009 16 N s 43 1.664622 2 N s 527 1.614191 21 H s 517 -1.428019 20 H s 104 1.382119 4 C pz 199 1.349884 8 C px 130 -1.320089 5 C s 169 1.173421 7 C s 103 0.930859 4 C py 170 0.898130 7 C px Vector 72 Occ=0.000000D+00 E= 1.332343D-01 MO Center= -1.1D+00, -2.9D-01, -2.1D+00, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 527 4.977558 21 H s 537 3.709024 22 H s 507 -2.777331 19 H s 131 -2.379174 5 C px 517 -2.124466 20 H s 287 1.913692 11 C py 43 1.808181 2 N s 171 -1.668263 7 C py 199 1.470489 8 C px 103 1.434754 4 C py Vector 73 Occ=0.000000D+00 E= 1.336009D-01 MO Center= -5.0D-01, 3.0D-01, -9.7D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 4.391577 19 H s 131 -3.986129 5 C px 517 -3.947281 20 H s 149 -3.488735 6 H s 537 2.610701 22 H s 547 2.428943 23 H s 170 2.234033 7 C px 286 -1.950595 11 C px 43 1.820860 2 N s 430 1.500033 16 N s Vector 74 Occ=0.000000D+00 E= 1.510704D-01 MO Center= 1.0D+00, -2.9D-01, 2.0D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.948179 10 C px 314 -7.146461 12 N s 102 6.590554 4 C px 199 6.501079 8 C px 43 5.704128 2 N s 169 5.587154 7 C s 430 5.545275 16 N s 103 4.605319 4 C py 200 -3.483231 8 C py 130 -3.373057 5 C s Vector 75 Occ=0.000000D+00 E= 1.582839D-01 MO Center= -8.5D-01, 3.6D-01, 7.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -8.153893 7 C s 130 7.589549 5 C s 430 -7.553765 16 N s 43 -6.699270 2 N s 199 -4.543154 8 C px 102 -4.377767 4 C px 133 -4.194969 5 C pz 256 3.580906 10 C s 101 3.479632 4 C s 198 3.210663 8 C s Vector 76 Occ=0.000000D+00 E= 1.621507D-01 MO Center= -5.3D-01, -1.3D-02, -2.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 27.991494 7 C s 133 13.071072 5 C pz 130 -11.854690 5 C s 172 8.450640 7 C pz 199 6.642035 8 C px 102 6.502421 4 C px 131 -5.371259 5 C px 430 5.112941 16 N s 149 -4.925299 6 H s 517 -4.485724 20 H s Vector 77 Occ=0.000000D+00 E= 1.702326D-01 MO Center= -1.2D-03, 1.1D-02, -9.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 5.548814 5 C py 169 -3.769018 7 C s 171 -3.760867 7 C py 314 -2.934844 12 N s 527 2.870524 21 H s 130 2.157098 5 C s 257 2.078930 10 C px 14 2.030565 1 O s 507 -1.896053 19 H s 200 -1.882912 8 C py Vector 78 Occ=0.000000D+00 E= 1.735455D-01 MO Center= -8.1D-01, 8.5D-03, -4.0D-03, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.138079 8 C py 430 -6.404756 16 N s 103 6.124115 4 C py 43 5.132441 2 N s 527 -4.020340 21 H s 507 3.840484 19 H s 132 -3.470745 5 C py 199 -3.176480 8 C px 537 2.911464 22 H s 171 2.765894 7 C py Vector 79 Occ=0.000000D+00 E= 1.844767D-01 MO Center= -9.5D-02, -1.0D-01, -6.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.828987 7 C s 133 5.287086 5 C pz 130 -4.903896 5 C s 102 3.163433 4 C px 507 -2.574865 19 H s 171 -2.465844 7 C py 259 -2.398282 10 C pz 229 -2.200202 9 C py 230 1.905376 9 C pz 172 1.854240 7 C pz Vector 80 Occ=0.000000D+00 E= 1.868916D-01 MO Center= 8.0D-01, 1.1D-01, 7.2D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.398719 7 C s 130 -6.138249 5 C s 430 4.862985 16 N s 199 4.129818 8 C px 133 3.547063 5 C pz 256 -3.481937 10 C s 537 3.299351 22 H s 43 3.177307 2 N s 198 -3.155354 8 C s 343 3.140688 13 O s Vector 81 Occ=0.000000D+00 E= 1.996042D-01 MO Center= 8.2D-01, 2.3D-01, 2.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 6.837907 7 C s 287 -5.189612 11 C py 132 -4.397565 5 C py 229 -4.227174 9 C py 537 -4.110401 22 H s 133 3.746307 5 C pz 103 3.713668 4 C py 43 3.664955 2 N s 257 3.648388 10 C px 199 3.508500 8 C px Vector 82 Occ=0.000000D+00 E= 2.018207D-01 MO Center= 6.7D-02, 3.5D-01, 2.5D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.793106 2 N s 132 4.284876 5 C py 314 3.835250 12 N s 169 -3.811407 7 C s 228 3.241437 9 C px 230 3.049077 9 C pz 229 2.798986 9 C py 201 -2.743748 8 C pz 102 2.561193 4 C px 257 -2.572240 10 C px Vector 83 Occ=0.000000D+00 E= 2.072088D-01 MO Center= -1.8D-01, -3.2D-01, -1.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.713621 7 C s 43 5.268425 2 N s 287 -3.995747 11 C py 133 3.509052 5 C pz 537 -3.441000 22 H s 314 3.221588 12 N s 259 -3.009905 10 C pz 257 -2.970923 10 C px 230 2.866780 9 C pz 286 2.827247 11 C px Vector 84 Occ=0.000000D+00 E= 2.080458D-01 MO Center= -2.0D-01, -4.8D-01, -4.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.610196 7 C s 314 9.243326 12 N s 257 -7.476764 10 C px 133 6.108610 5 C pz 130 -5.131978 5 C s 228 4.059974 9 C px 517 -3.353058 20 H s 131 -3.297039 5 C px 372 -3.178702 14 O s 14 2.392719 1 O s Vector 85 Occ=0.000000D+00 E= 2.152442D-01 MO Center= 8.0D-01, -9.3D-01, -5.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.425778 7 C s 287 6.514559 11 C py 537 5.818730 22 H s 130 -5.529111 5 C s 199 5.221816 8 C px 286 -4.502619 11 C px 133 4.234704 5 C pz 430 3.941587 16 N s 103 -3.571844 4 C py 257 3.441910 10 C px Vector 86 Occ=0.000000D+00 E= 2.187533D-01 MO Center= -8.3D-01, -8.0D-01, -7.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.920678 7 C s 286 -4.205465 11 C px 133 3.971564 5 C pz 149 -3.407539 6 H s 372 -2.834862 14 O s 527 -2.833246 21 H s 287 2.718462 11 C py 259 -2.667394 10 C pz 103 -2.628188 4 C py 170 -2.437664 7 C px Vector 87 Occ=0.000000D+00 E= 2.248804D-01 MO Center= -1.2D+00, 3.9D-01, -5.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.811037 7 C s 130 -10.981497 5 C s 131 7.099648 5 C px 149 5.961869 6 H s 201 5.109903 8 C pz 172 5.037317 7 C pz 104 4.419598 4 C pz 101 -4.023730 4 C s 198 -4.021174 8 C s 227 -3.687641 9 C s Vector 88 Occ=0.000000D+00 E= 2.274298D-01 MO Center= -1.8D-01, 1.0D-02, -3.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 -4.929591 22 H s 43 4.534894 2 N s 169 -4.552173 7 C s 286 4.342911 11 C px 430 4.249926 16 N s 133 -3.850744 5 C pz 287 -3.810842 11 C py 172 -3.389265 7 C pz 507 -3.378762 19 H s 130 3.335136 5 C s Vector 89 Occ=0.000000D+00 E= 2.372553D-01 MO Center= 3.7D-01, -5.5D-02, 4.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 259 7.046686 10 C pz 314 -6.898609 12 N s 169 6.753679 7 C s 229 -6.676646 9 C py 102 5.406513 4 C px 200 5.137776 8 C py 372 5.141123 14 O s 103 4.970254 4 C py 43 4.488354 2 N s 257 4.374023 10 C px Vector 90 Occ=0.000000D+00 E= 2.410532D-01 MO Center= 3.1D-01, -4.2D-01, 5.1D-03, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 201 6.162886 8 C pz 230 -5.578340 9 C pz 200 -5.097192 8 C py 169 -4.872054 7 C s 488 3.479725 18 O s 104 -3.371476 4 C pz 372 -3.372923 14 O s 537 -3.093204 22 H s 259 2.957449 10 C pz 343 2.764118 13 O s Vector 91 Occ=0.000000D+00 E= 2.463504D-01 MO Center= -9.0D-01, 2.8D-01, -1.8D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.058641 7 C s 131 8.176991 5 C px 430 -7.836141 16 N s 517 7.618604 20 H s 507 -6.777488 19 H s 170 -6.655068 7 C px 200 6.300623 8 C py 133 4.611165 5 C pz 43 -4.206512 2 N s 488 3.619274 18 O s Vector 92 Occ=0.000000D+00 E= 2.480068D-01 MO Center= 7.1D-01, 2.4D-01, 3.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.788227 2 N s 314 5.881846 12 N s 229 -5.105675 9 C py 343 -4.993553 13 O s 287 -4.859294 11 C py 102 4.644554 4 C px 72 -4.524602 3 O s 103 4.537616 4 C py 169 3.996289 7 C s 131 -3.891634 5 C px Vector 93 Occ=0.000000D+00 E= 2.511408D-01 MO Center= -7.2D-01, -1.0D-01, -9.1D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.895268 7 C s 130 -7.232016 5 C s 430 -6.946896 16 N s 527 6.763153 21 H s 133 6.351897 5 C pz 43 6.314899 2 N s 200 6.289003 8 C py 14 -5.713896 1 O s 488 4.997945 18 O s 229 -4.955994 9 C py Vector 94 Occ=0.000000D+00 E= 2.531839D-01 MO Center= -1.8D-02, 9.6D-01, -1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.165675 16 N s 199 7.939010 8 C px 229 6.445489 9 C py 131 -5.686032 5 C px 200 -5.584680 8 C py 287 5.178465 11 C py 170 5.143113 7 C px 517 -4.993410 20 H s 258 -4.919041 10 C py 201 4.459088 8 C pz Vector 95 Occ=0.000000D+00 E= 2.568298D-01 MO Center= -1.9D-01, -3.1D-01, -8.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.575405 7 C s 133 11.762360 5 C pz 257 10.562924 10 C px 314 -7.815267 12 N s 199 6.120824 8 C px 130 -5.866770 5 C s 288 5.768648 11 C pz 102 5.474238 4 C px 149 5.356202 6 H s 104 -5.044711 4 C pz Vector 96 Occ=0.000000D+00 E= 2.600025D-01 MO Center= -9.5D-02, 7.3D-01, -5.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 11.938493 12 N s 257 -10.689333 10 C px 228 9.210154 9 C px 459 -7.195569 17 O s 131 6.219017 5 C px 169 6.042070 7 C s 43 -5.858794 2 N s 430 5.848886 16 N s 431 5.681128 16 N px 432 4.855185 16 N py Vector 97 Occ=0.000000D+00 E= 2.611632D-01 MO Center= 4.6D-01, -3.1D-01, -2.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 5.915332 8 C px 314 5.916354 12 N s 228 -5.795222 9 C px 200 -5.641479 8 C py 537 -5.618244 22 H s 488 -4.793193 18 O s 431 -4.655990 16 N px 430 3.923495 16 N s 459 3.567233 17 O s 103 -3.242422 4 C py Vector 98 Occ=0.000000D+00 E= 2.714094D-01 MO Center= -4.3D-01, -3.3D-01, -3.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 27.179306 7 C s 130 -11.951638 5 C s 133 8.830930 5 C pz 172 8.607485 7 C pz 286 6.935578 11 C px 103 -5.306339 4 C py 228 5.326909 9 C px 287 4.993373 11 C py 198 -4.588571 8 C s 101 -4.366685 4 C s Vector 99 Occ=0.000000D+00 E= 2.808601D-01 MO Center= -6.9D-01, 1.5D-01, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.988457 16 N s 43 -11.844277 2 N s 200 -11.719174 8 C py 103 -10.552533 4 C py 199 8.121325 8 C px 14 5.481306 1 O s 132 5.020913 5 C py 488 -4.369966 18 O s 459 -4.058881 17 O s 169 3.777837 7 C s Vector 100 Occ=0.000000D+00 E= 2.862206D-01 MO Center= -5.6D-01, 5.4D-03, -3.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.953151 2 N s 430 8.634882 16 N s 200 -5.999086 8 C py 131 5.833932 5 C px 169 -5.231090 7 C s 149 5.166656 6 H s 459 -4.585172 17 O s 132 4.258384 5 C py 517 4.175325 20 H s 256 -4.152229 10 C s Vector 101 Occ=0.000000D+00 E= 2.892240D-01 MO Center= -6.7D-01, 1.5D-01, -4.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 39.116512 7 C s 133 19.975407 5 C pz 130 -16.123023 5 C s 430 15.631530 16 N s 172 10.351295 7 C pz 199 10.030877 8 C px 459 -7.556827 17 O s 14 -6.877770 1 O s 256 -6.563668 10 C s 101 -6.195453 4 C s Vector 102 Occ=0.000000D+00 E= 2.937952D-01 MO Center= 1.1D-01, -5.5D-01, 1.4D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 27.015432 7 C s 43 25.473941 2 N s 257 21.078728 10 C px 102 18.960319 4 C px 314 -15.389362 12 N s 103 15.078079 4 C py 130 -14.260019 5 C s 199 11.907180 8 C px 430 10.733874 16 N s 133 9.066414 5 C pz Vector 103 Occ=0.000000D+00 E= 2.956202D-01 MO Center= -1.7D-01, -2.4D-01, -3.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 14.669159 12 N s 257 -11.904223 10 C px 43 10.932276 2 N s 169 9.919432 7 C s 130 -9.721943 5 C s 132 -7.160162 5 C py 200 6.224293 8 C py 286 5.965366 11 C px 103 5.357473 4 C py 101 -5.114392 4 C s Vector 104 Occ=0.000000D+00 E= 2.958454D-01 MO Center= -4.3D-01, -3.6D-01, -6.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.049679 7 C s 199 8.340266 8 C px 133 8.265921 5 C pz 257 7.816471 10 C px 286 -7.732826 11 C px 130 -7.446066 5 C s 102 7.210998 4 C px 44 -6.910713 2 N px 430 6.705712 16 N s 14 6.525471 1 O s Vector 105 Occ=0.000000D+00 E= 2.993158D-01 MO Center= -1.0D-01, 8.2D-02, -4.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.527146 12 N s 169 11.976425 7 C s 133 11.420514 5 C pz 257 -8.696251 10 C px 130 -8.149324 5 C s 259 -6.857777 10 C pz 104 -6.104965 4 C pz 230 5.144079 9 C pz 288 4.560524 11 C pz 287 4.442836 11 C py Vector 106 Occ=0.000000D+00 E= 3.021762D-01 MO Center= -3.4D-01, -1.0D+00, -4.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.794739 7 C s 133 14.018977 5 C pz 430 -9.018307 16 N s 130 -7.976528 5 C s 44 -7.521548 2 N px 314 7.523820 12 N s 200 7.118213 8 C py 259 -6.257652 10 C pz 72 -6.180293 3 O s 257 -5.891231 10 C px Vector 107 Occ=0.000000D+00 E= 3.117829D-01 MO Center= 7.1D-01, -1.7D-01, 2.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 14.124718 12 N s 430 -14.021431 16 N s 257 -10.237235 10 C px 200 8.737232 8 C py 199 -8.677023 8 C px 43 -7.639473 2 N s 229 -6.730118 9 C py 103 -5.983734 4 C py 488 5.925817 18 O s 372 -5.130607 14 O s Vector 108 Occ=0.000000D+00 E= 3.165463D-01 MO Center= 9.3D-01, -4.7D-01, -7.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.920807 16 N s 169 4.120216 7 C s 537 -3.091131 22 H s 488 -2.807321 18 O s 43 -2.642511 2 N s 103 -2.498334 4 C py 131 -2.388712 5 C px 130 -2.337127 5 C s 286 2.222698 11 C px 257 -2.174362 10 C px Vector 109 Occ=0.000000D+00 E= 3.231066D-01 MO Center= -5.9D-01, 3.9D-01, 5.5D-04, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.284727 2 N s 102 9.727750 4 C px 430 9.374301 16 N s 459 -7.751359 17 O s 131 -6.829767 5 C px 72 -6.465909 3 O s 431 6.449995 16 N px 286 -6.133137 11 C px 132 5.927205 5 C py 103 5.632407 4 C py Vector 110 Occ=0.000000D+00 E= 3.276887D-01 MO Center= -7.1D-01, 3.2D-01, -3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.635584 16 N s 200 -13.186943 8 C py 132 9.944682 5 C py 103 -8.433955 4 C py 459 -7.675690 17 O s 43 -7.166164 2 N s 199 6.096802 8 C px 169 4.626300 7 C s 258 -4.472334 10 C py 432 4.206410 16 N py Vector 111 Occ=0.000000D+00 E= 3.317522D-01 MO Center= -1.5D-01, 1.4D-01, -7.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.565130 7 C s 43 15.195777 2 N s 130 -14.351339 5 C s 133 12.389287 5 C pz 199 8.297046 8 C px 102 8.140030 4 C px 172 7.052516 7 C pz 256 -6.313526 10 C s 101 -5.812926 4 C s 314 5.440893 12 N s Vector 112 Occ=0.000000D+00 E= 3.376670D-01 MO Center= -3.8D-01, -2.3D-01, -3.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.390891 7 C s 430 16.197879 16 N s 133 11.223207 5 C pz 130 -10.796264 5 C s 199 10.646122 8 C px 132 -7.541471 5 C py 172 6.394317 7 C pz 258 -4.441085 10 C py 431 -4.306909 16 N px 488 -4.322005 18 O s Vector 113 Occ=0.000000D+00 E= 3.451791D-01 MO Center= -5.8D-01, 4.5D-01, -3.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 11.628852 16 N s 169 5.545362 7 C s 133 5.037940 5 C pz 194 -4.060069 8 C s 104 -3.926132 4 C pz 200 -3.486288 8 C py 103 -3.428803 4 C py 43 -3.072973 2 N s 201 -2.871460 8 C pz 459 -2.647836 17 O s Vector 114 Occ=0.000000D+00 E= 3.551196D-01 MO Center= 1.8D-01, -5.1D-02, 2.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.340873 2 N s 169 12.175971 7 C s 130 -6.371370 5 C s 133 5.806193 5 C pz 314 -4.174862 12 N s 14 -3.865288 1 O s 286 3.816424 11 C px 103 3.716199 4 C py 200 3.572955 8 C py 431 3.398803 16 N px Vector 115 Occ=0.000000D+00 E= 3.567267D-01 MO Center= 9.9D-01, 1.8D-01, 2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.908555 7 C s 133 10.675456 5 C pz 316 -9.453981 12 N py 228 7.737215 9 C px 372 -6.377241 14 O s 130 -6.333512 5 C s 343 5.950551 13 O s 102 5.736741 4 C px 257 -5.282912 10 C px 259 -4.917160 10 C pz Vector 116 Occ=0.000000D+00 E= 3.608812D-01 MO Center= -2.2D-01, 1.6D-01, 3.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 431 6.292501 16 N px 488 6.136589 18 O s 132 5.762445 5 C py 314 -5.211565 12 N s 459 -5.031077 17 O s 286 4.478574 11 C px 228 4.379730 9 C px 432 4.326136 16 N py 104 -4.006049 4 C pz 199 -3.885980 8 C px Vector 117 Occ=0.000000D+00 E= 3.657842D-01 MO Center= -2.0D-02, -3.0D-01, 3.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.367679 10 C px 430 8.384937 16 N s 199 8.002278 8 C px 287 -7.589770 11 C py 228 -6.475737 9 C px 200 -5.410361 8 C py 169 5.205600 7 C s 149 4.804146 6 H s 131 4.622957 5 C px 201 4.464502 8 C pz Vector 118 Occ=0.000000D+00 E= 3.683276D-01 MO Center= -1.4D-03, -4.8D-01, -8.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.031068 16 N s 132 -11.963140 5 C py 287 9.568104 11 C py 169 8.201992 7 C s 44 7.881070 2 N px 488 -7.791820 18 O s 199 7.031481 8 C px 72 6.719947 3 O s 43 -6.059856 2 N s 258 -6.080915 10 C py Vector 119 Occ=0.000000D+00 E= 3.761032D-01 MO Center= -6.3D-01, 1.3D-01, -1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.948692 2 N s 103 8.689172 4 C py 229 -8.040366 9 C py 258 6.451111 10 C py 104 5.454944 4 C pz 287 -5.088984 11 C py 430 4.947759 16 N s 102 4.640368 4 C px 230 -4.608001 9 C pz 133 -4.246726 5 C pz Vector 120 Occ=0.000000D+00 E= 3.819275D-01 MO Center= -4.5D-01, -3.9D-01, 2.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.833342 7 C s 102 8.585537 4 C px 43 8.160326 2 N s 201 6.486001 8 C pz 44 -5.579794 2 N px 286 -5.245094 11 C px 130 -5.065518 5 C s 72 -4.640270 3 O s 257 3.905538 10 C px 430 -3.526795 16 N s Vector 121 Occ=0.000000D+00 E= 3.838177D-01 MO Center= -1.9D-01, 1.4D-02, -4.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.277299 7 C s 200 7.107115 8 C py 257 6.529229 10 C px 229 -6.210004 9 C py 430 -5.729090 16 N s 314 -5.282500 12 N s 104 5.030803 4 C pz 132 -4.454986 5 C py 43 -4.412677 2 N s 258 4.273564 10 C py Vector 122 Occ=0.000000D+00 E= 3.893151D-01 MO Center= 8.1D-01, -3.8D-01, 3.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.289857 7 C s 314 10.975039 12 N s 130 -10.552162 5 C s 286 -9.135666 11 C px 102 8.747766 4 C px 44 -8.388956 2 N px 132 7.728634 5 C py 43 6.958334 2 N s 72 -6.581020 3 O s 537 6.611966 22 H s Vector 123 Occ=0.000000D+00 E= 3.942535D-01 MO Center= -3.1D-01, 2.4D-01, -3.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.280972 7 C s 131 -6.727650 5 C px 133 4.733710 5 C pz 317 4.267837 12 N pz 149 -3.783701 6 H s 102 3.695469 4 C px 228 -3.542519 9 C px 430 -3.090866 16 N s 165 2.951377 7 C s 257 2.953513 10 C px Vector 124 Occ=0.000000D+00 E= 4.025754D-01 MO Center= -7.3D-02, -1.4D-01, 2.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.788455 7 C s 257 -6.937309 10 C px 430 6.132765 16 N s 131 -5.980193 5 C px 314 5.630208 12 N s 287 -5.427318 11 C py 132 -4.895636 5 C py 130 -4.675800 5 C s 199 3.892957 8 C px 230 3.798722 9 C pz Vector 125 Occ=0.000000D+00 E= 4.048038D-01 MO Center= 3.7D-02, -3.6D-01, 2.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.801146 7 C s 131 7.709790 5 C px 132 -6.728821 5 C py 102 -5.017444 4 C px 43 -4.831782 2 N s 314 4.775453 12 N s 44 4.586670 2 N px 45 -3.728916 2 N py 72 3.736867 3 O s 200 3.496702 8 C py Vector 126 Occ=0.000000D+00 E= 4.086355D-01 MO Center= 2.3D-01, 7.1D-01, 1.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 7.607499 12 N py 314 7.256603 12 N s 229 7.187366 9 C py 286 6.979347 11 C px 200 -6.906314 8 C py 132 6.609798 5 C py 43 6.528589 2 N s 169 6.435173 7 C s 343 -6.388831 13 O s 257 -5.719800 10 C px Vector 127 Occ=0.000000D+00 E= 4.111824D-01 MO Center= 3.9D-01, 7.6D-01, 1.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.156140 7 C s 133 10.132922 5 C pz 130 -5.728569 5 C s 229 -5.323349 9 C py 201 -5.009818 8 C pz 230 4.531223 9 C pz 104 -4.437214 4 C pz 430 -4.165477 16 N s 257 -4.046132 10 C px 103 -3.771580 4 C py Vector 128 Occ=0.000000D+00 E= 4.122674D-01 MO Center= -6.2D-01, 5.4D-01, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.722354 7 C s 286 5.244289 11 C px 488 5.213216 18 O s 102 -4.242169 4 C px 43 -3.911778 2 N s 228 3.903039 9 C px 546 3.919905 23 H s 132 -3.677520 5 C py 314 -3.681938 12 N s 431 3.210182 16 N px Vector 129 Occ=0.000000D+00 E= 4.161355D-01 MO Center= 3.3D-01, -1.5D-01, 1.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 7.218681 8 C px 431 -6.062332 16 N px 228 -5.887787 9 C px 46 -5.767107 2 N pz 72 -4.623981 3 O s 488 -4.594149 18 O s 131 -4.551249 5 C px 132 4.333054 5 C py 103 -4.309515 4 C py 45 3.742056 2 N py Vector 130 Occ=0.000000D+00 E= 4.227577D-01 MO Center= -2.2D-01, -1.2D-01, -1.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 30.604959 7 C s 130 -14.294631 5 C s 430 9.951264 16 N s 286 8.958294 11 C px 172 7.683847 7 C pz 199 6.594814 8 C px 131 6.024467 5 C px 256 -6.051956 10 C s 259 -5.942203 10 C pz 101 -5.883345 4 C s Vector 131 Occ=0.000000D+00 E= 4.285182D-01 MO Center= 4.2D-01, 5.9D-01, 3.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 11.102197 5 C py 200 -8.015008 8 C py 432 7.531222 16 N py 130 6.616661 5 C s 103 -5.925725 4 C py 102 -5.616877 4 C px 169 -5.039181 7 C s 317 4.929650 12 N pz 430 -4.862708 16 N s 459 -4.555605 17 O s Vector 132 Occ=0.000000D+00 E= 4.313798D-01 MO Center= -1.9D-01, 1.1D+00, 3.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 201 11.796303 8 C pz 133 -8.981296 5 C pz 230 -7.937098 9 C pz 257 -7.616090 10 C px 228 6.787982 9 C px 433 -5.548199 16 N pz 287 5.483270 11 C py 199 -5.443094 8 C px 103 -4.954233 4 C py 286 4.954682 11 C px Vector 133 Occ=0.000000D+00 E= 4.334690D-01 MO Center= -7.4D-02, 6.7D-01, -2.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.603922 7 C s 228 8.790392 9 C px 199 -6.038571 8 C px 229 -5.854558 9 C py 258 5.316013 10 C py 433 4.856819 16 N pz 130 -4.696573 5 C s 316 -4.148585 12 N py 257 -3.824651 10 C px 431 3.679791 16 N px Vector 134 Occ=0.000000D+00 E= 4.388836D-01 MO Center= 5.2D-01, -1.9D-01, 1.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.925471 7 C s 130 -10.137888 5 C s 199 10.043044 8 C px 314 -7.383437 12 N s 287 7.004439 11 C py 133 6.929770 5 C pz 103 -6.761130 4 C py 315 6.760492 12 N px 131 -6.297283 5 C px 200 4.999030 8 C py Vector 135 Occ=0.000000D+00 E= 4.397931D-01 MO Center= 6.5D-02, -9.7D-02, -1.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 10.435091 8 C py 228 9.754345 9 C px 169 8.594321 7 C s 257 -8.634668 10 C px 199 -7.053587 8 C px 104 6.171694 4 C pz 103 5.928131 4 C py 432 -5.718680 16 N py 132 -5.501373 5 C py 230 5.374431 9 C pz Vector 136 Occ=0.000000D+00 E= 4.425248D-01 MO Center= 5.9D-01, 1.1D-01, 1.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 20.544248 10 C px 102 16.525384 4 C px 286 -14.235794 11 C px 199 11.141316 8 C px 228 -10.384956 9 C px 169 9.919513 7 C s 44 -9.764761 2 N px 259 8.552637 10 C pz 130 -7.265716 5 C s 230 -7.266473 9 C pz Vector 137 Occ=0.000000D+00 E= 4.482424D-01 MO Center= 2.3D-01, 2.2D-01, 2.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 259 8.007819 10 C pz 546 -8.024510 23 H s 316 6.699471 12 N py 169 -5.590368 7 C s 401 5.421680 15 O s 430 5.245280 16 N s 230 -4.962738 9 C pz 44 -4.841151 2 N px 133 -4.823158 5 C pz 43 -4.737614 2 N s Vector 138 Occ=0.000000D+00 E= 4.512362D-01 MO Center= 3.2D-01, 1.0D-01, -4.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.333183 7 C s 257 -11.333737 10 C px 286 9.380120 11 C px 130 -6.990947 5 C s 104 6.474670 4 C pz 228 6.419454 9 C px 132 5.990557 5 C py 201 -5.694050 8 C pz 133 5.492197 5 C pz 43 5.419864 2 N s Vector 139 Occ=0.000000D+00 E= 4.546484D-01 MO Center= 3.4D-01, -3.1D-01, 7.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 10.600929 8 C py 432 -7.278068 16 N py 45 6.350228 2 N py 287 6.321204 11 C py 103 -6.018888 4 C py 199 -5.493840 8 C px 430 -5.324918 16 N s 257 -4.579163 10 C px 314 -4.518413 12 N s 259 -3.911263 10 C pz Vector 140 Occ=0.000000D+00 E= 4.621317D-01 MO Center= 2.6D-01, -1.1D+00, 2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 258 7.774660 10 C py 104 7.188636 4 C pz 169 -6.033523 7 C s 228 5.174538 9 C px 45 4.976106 2 N py 46 -4.994737 2 N pz 401 -4.834547 15 O s 287 -4.682132 11 C py 229 -4.365714 9 C py 288 -4.093376 11 C pz Vector 141 Occ=0.000000D+00 E= 4.645378D-01 MO Center= 8.0D-02, -2.9D-02, 1.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 14.119507 5 C py 401 9.528129 15 O s 200 -9.357752 8 C py 287 8.528775 11 C py 103 -8.116244 4 C py 432 6.868611 16 N py 546 -6.882747 23 H s 45 5.568310 2 N py 258 -5.596027 10 C py 228 5.160935 9 C px Vector 142 Occ=0.000000D+00 E= 4.711092D-01 MO Center= 4.6D-01, -6.0D-01, -4.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.333172 4 C s 43 6.669283 2 N s 431 5.324411 16 N px 228 4.966668 9 C px 130 -4.844123 5 C s 133 4.600929 5 C pz 252 -4.314889 10 C s 126 -3.850013 5 C s 432 3.843912 16 N py 488 3.668499 18 O s Vector 143 Occ=0.000000D+00 E= 4.738318D-01 MO Center= 4.8D-01, 2.0D-02, 3.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 11.837167 11 C px 316 10.928403 12 N py 44 9.959464 2 N px 104 -8.649028 4 C pz 169 8.512302 7 C s 343 -8.272459 13 O s 102 -8.030421 4 C px 133 7.594135 5 C pz 258 -7.438615 10 C py 287 7.068588 11 C py Vector 144 Occ=0.000000D+00 E= 4.773992D-01 MO Center= 1.0D-01, -1.4D-01, 3.9D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 9.349347 5 C py 228 -8.424047 9 C px 200 -7.935166 8 C py 14 7.352482 1 O s 43 -7.379557 2 N s 45 7.024411 2 N py 199 6.253488 8 C px 431 -6.049970 16 N px 103 -5.559574 4 C py 169 -5.560104 7 C s Vector 145 Occ=0.000000D+00 E= 4.872903D-01 MO Center= -2.8D-01, 6.6D-02, -2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 14.176675 16 N s 199 8.617752 8 C px 401 8.568912 15 O s 257 8.211343 10 C px 431 -7.768668 16 N px 132 -7.368614 5 C py 488 -7.101510 18 O s 286 -6.945411 11 C px 102 6.366714 4 C px 287 -5.625746 11 C py Vector 146 Occ=0.000000D+00 E= 4.982317D-01 MO Center= -1.2D-01, 1.3D-01, -1.6D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.762188 7 C s 314 16.621639 12 N s 130 -11.060493 5 C s 43 10.013284 2 N s 430 9.008538 16 N s 133 8.062953 5 C pz 257 -7.850361 10 C px 372 -7.611947 14 O s 459 -6.921324 17 O s 343 -6.834641 13 O s Vector 147 Occ=0.000000D+00 E= 5.051476D-01 MO Center= 1.7D-01, -2.2D-01, 1.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 14.686560 12 N s 200 8.429050 8 C py 343 -7.665901 13 O s 229 -7.095117 9 C py 287 -6.800124 11 C py 372 -6.754148 14 O s 432 -6.232440 16 N py 430 -5.751974 16 N s 258 5.528989 10 C py 459 5.327357 17 O s Vector 148 Occ=0.000000D+00 E= 5.078621D-01 MO Center= -3.8D-02, -7.0D-01, -1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 24.942852 2 N s 314 14.845468 12 N s 257 -13.012873 10 C px 72 -9.428962 3 O s 132 8.660292 5 C py 14 -8.041853 1 O s 229 7.716083 9 C py 287 6.343594 11 C py 401 -6.196612 15 O s 315 6.127231 12 N px Vector 149 Occ=0.000000D+00 E= 5.185950D-01 MO Center= 2.6D-01, 5.4D-01, 4.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.136792 7 C s 200 -14.674401 8 C py 199 9.311397 8 C px 133 9.205268 5 C pz 432 9.140474 16 N py 430 9.091005 16 N s 257 5.783518 10 C px 104 -5.274192 4 C pz 314 -5.249157 12 N s 229 5.071362 9 C py Vector 150 Occ=0.000000D+00 E= 5.205636D-01 MO Center= 8.4D-01, -3.2D-01, 3.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 30.612637 12 N s 169 22.539303 7 C s 257 -15.004075 10 C px 130 -12.459227 5 C s 372 -12.280937 14 O s 43 -11.421362 2 N s 133 10.026384 5 C pz 259 -8.551370 10 C pz 315 7.875645 12 N px 343 -7.646267 13 O s Vector 151 Occ=0.000000D+00 E= 5.373162D-01 MO Center= -1.0D+00, 4.4D-01, -2.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.634438 16 N s 488 -8.964073 18 O s 199 7.668731 8 C px 431 -7.400450 16 N px 132 -6.598757 5 C py 43 -6.446367 2 N s 257 6.477411 10 C px 14 6.009148 1 O s 459 -6.022654 17 O s 103 5.561481 4 C py Vector 152 Occ=0.000000D+00 E= 5.454793D-01 MO Center= -6.7D-01, -2.7D-01, -6.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 28.873469 2 N s 430 -20.267202 16 N s 169 17.886521 7 C s 103 14.062510 4 C py 102 12.226579 4 C px 14 -12.088973 1 O s 401 11.743520 15 O s 314 -11.530536 12 N s 257 11.292684 10 C px 459 10.308238 17 O s Vector 153 Occ=0.000000D+00 E= 5.566439D-01 MO Center= -1.6D-01, 3.1D-01, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 17.038340 12 N s 257 -15.399130 10 C px 169 -14.953015 7 C s 126 10.885554 5 C s 343 -9.652214 13 O s 133 -9.392709 5 C pz 252 -8.045972 10 C s 102 -7.843391 4 C px 223 -7.856023 9 C s 199 -7.658179 8 C px Vector 154 Occ=0.000000D+00 E= 5.664207D-01 MO Center= 2.0D-01, -1.6D-01, -1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -11.368918 16 N s 281 10.949770 11 C s 169 9.039043 7 C s 488 8.306829 18 O s 200 6.887205 8 C py 229 -5.346011 9 C py 133 5.193129 5 C pz 258 5.026515 10 C py 257 4.906198 10 C px 372 4.861123 14 O s Vector 155 Occ=0.000000D+00 E= 5.717435D-01 MO Center= 1.1D-01, 2.0D-01, -3.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.174546 16 N s 488 -14.793331 18 O s 343 -12.294696 13 O s 43 -11.327065 2 N s 372 10.104353 14 O s 316 9.861574 12 N py 200 -8.887245 8 C py 103 -8.618380 4 C py 431 -7.733762 16 N px 258 -6.873926 10 C py Vector 156 Occ=0.000000D+00 E= 5.807047D-01 MO Center= -3.8D-01, -1.0D+00, -6.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 34.533887 2 N s 72 -19.610761 3 O s 103 15.096930 4 C py 102 14.348275 4 C px 44 -11.278053 2 N px 130 -8.103975 5 C s 169 7.675870 7 C s 281 -7.438604 11 C s 372 7.144036 14 O s 287 -6.871393 11 C py Vector 157 Occ=0.000000D+00 E= 5.888646D-01 MO Center= 4.4D-02, 6.5D-01, -2.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 36.486593 16 N s 169 20.601574 7 C s 199 16.771550 8 C px 488 -15.700785 18 O s 343 14.918045 13 O s 200 -13.616798 8 C py 257 12.995755 10 C px 130 -11.351899 5 C s 431 -8.766644 16 N px 459 -8.595389 17 O s Vector 158 Occ=0.000000D+00 E= 6.003050D-01 MO Center= -7.9D-01, 1.1D-02, -7.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 -18.138337 17 O s 169 18.044423 7 C s 431 14.815886 16 N px 488 14.392834 18 O s 133 14.051286 5 C pz 257 -11.164148 10 C px 14 -10.893449 1 O s 228 10.852748 9 C px 432 9.895766 16 N py 43 9.543598 2 N s Vector 159 Occ=0.000000D+00 E= 6.029233D-01 MO Center= -5.6D-01, -7.9D-02, -2.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -16.297461 12 N s 169 15.334201 7 C s 459 -13.586042 17 O s 430 12.205721 16 N s 72 11.513907 3 O s 372 9.317379 14 O s 257 8.766601 10 C px 432 7.990582 16 N py 199 7.241423 8 C px 133 6.984595 5 C pz Vector 160 Occ=0.000000D+00 E= 6.073980D-01 MO Center= 8.1D-01, 4.6D-01, 3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 22.448193 16 N s 343 -17.698668 13 O s 372 16.971061 14 O s 459 -13.981238 17 O s 316 13.767231 12 N py 126 -10.147629 5 C s 317 -9.634387 12 N pz 200 -9.525144 8 C py 286 7.872627 11 C px 432 7.622432 16 N py Vector 161 Occ=0.000000D+00 E= 6.145407D-01 MO Center= 2.2D-02, 9.8D-03, -2.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 23.305000 16 N s 169 16.958156 7 C s 126 13.537324 5 C s 194 -12.165617 8 C s 130 -10.774846 5 C s 43 10.677565 2 N s 97 -9.378972 4 C s 459 -8.814395 17 O s 199 8.612928 8 C px 314 -8.235782 12 N s Vector 162 Occ=0.000000D+00 E= 6.189576D-01 MO Center= -5.8D-01, -8.4D-01, -7.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 17.772042 1 O s 169 -17.028735 7 C s 44 -15.904576 2 N px 132 15.064809 5 C py 72 -12.695509 3 O s 286 -11.832143 11 C px 133 -10.244272 5 C pz 257 8.797474 10 C px 200 -8.251899 8 C py 45 7.481456 2 N py Vector 163 Occ=0.000000D+00 E= 6.366038D-01 MO Center= -5.1D-01, -9.1D-01, -2.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -19.558107 3 O s 14 18.597936 1 O s 44 -16.281668 2 N px 459 -13.688461 17 O s 488 13.031508 18 O s 132 12.064362 5 C py 431 10.170980 16 N px 45 8.734714 2 N py 432 7.693414 16 N py 46 -7.369320 2 N pz Vector 164 Occ=0.000000D+00 E= 6.392079D-01 MO Center= -6.2D-01, 2.9D-01, -5.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 11.200205 18 O s 126 9.850671 5 C s 459 -9.746815 17 O s 431 9.101403 16 N px 169 -7.564825 7 C s 165 -5.605201 7 C s 228 4.656054 9 C px 432 4.601071 16 N py 43 -4.500409 2 N s 133 -4.334571 5 C pz Vector 165 Occ=0.000000D+00 E= 6.470254D-01 MO Center= -2.7D-01, -2.2D-01, -3.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 12.182393 17 O s 169 11.011698 7 C s 488 -10.166948 18 O s 431 -8.491017 16 N px 44 -8.264364 2 N px 72 -7.119927 3 O s 432 -6.294331 16 N py 14 6.130801 1 O s 130 -6.007963 5 C s 102 5.672332 4 C px Vector 166 Occ=0.000000D+00 E= 6.552863D-01 MO Center= 9.4D-02, -2.3D-01, -4.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.741376 7 C s 14 10.595101 1 O s 252 -9.909916 10 C s 44 -9.285886 2 N px 72 -8.693025 3 O s 133 7.576594 5 C pz 223 7.557338 9 C s 126 6.545501 5 C s 131 -6.274068 5 C px 102 6.108379 4 C px Vector 167 Occ=0.000000D+00 E= 6.588964D-01 MO Center= -4.8D-01, 1.3D-01, -8.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 13.875294 17 O s 431 -9.886825 16 N px 430 -9.176927 16 N s 169 9.086536 7 C s 252 -8.644354 10 C s 488 -8.412958 18 O s 200 8.197931 8 C py 194 7.811064 8 C s 132 -7.753203 5 C py 43 -7.229564 2 N s Vector 168 Occ=0.000000D+00 E= 6.710697D-01 MO Center= -1.0D+00, 2.4D-01, -1.1D+00, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.513287 7 C s 430 -8.087480 16 N s 252 6.478337 10 C s 14 5.437551 1 O s 43 -5.373414 2 N s 223 -4.897596 9 C s 200 4.453154 8 C py 199 -4.026596 8 C px 103 -3.888896 4 C py 169 3.888142 7 C s Vector 169 Occ=0.000000D+00 E= 6.714063D-01 MO Center= -1.0D+00, -2.9D-01, -2.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.247180 2 N s 97 -11.838728 4 C s 194 9.450037 8 C s 169 8.009741 7 C s 103 6.668999 4 C py 102 6.507169 4 C px 431 -6.259528 16 N px 488 -6.190389 18 O s 130 -5.737434 5 C s 459 5.464619 17 O s Vector 170 Occ=0.000000D+00 E= 6.742916D-01 MO Center= -7.7D-01, 1.8D-01, -1.2D+00, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.174248 7 C s 97 10.135039 4 C s 314 8.578202 12 N s 133 8.490324 5 C pz 223 -6.939779 9 C s 130 -6.900335 5 C s 165 6.693475 7 C s 431 -6.284059 16 N px 488 -6.292900 18 O s 43 -5.535680 2 N s Vector 171 Occ=0.000000D+00 E= 6.810385D-01 MO Center= -6.2D-01, -3.2D-01, -1.4D+00, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 -8.139341 7 C s 44 7.521392 2 N px 14 -6.615807 1 O s 72 6.412994 3 O s 132 -6.084249 5 C py 169 -5.595645 7 C s 286 4.741247 11 C px 102 -4.451227 4 C px 430 4.293989 16 N s 130 4.154566 5 C s Vector 172 Occ=0.000000D+00 E= 6.905990D-01 MO Center= -1.3D-01, -2.2D-01, -4.0D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.540464 7 C s 430 14.397567 16 N s 43 11.540559 2 N s 130 -9.653120 5 C s 199 9.056529 8 C px 133 8.990461 5 C pz 131 -6.869468 5 C px 194 -6.825949 8 C s 102 6.666286 4 C px 72 -6.323125 3 O s Vector 173 Occ=0.000000D+00 E= 6.981437D-01 MO Center= -4.2D-01, 8.5D-01, -7.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.127618 9 C s 431 -8.346134 16 N px 72 -8.199622 3 O s 314 7.705813 12 N s 44 -7.506159 2 N px 132 -7.490632 5 C py 459 7.155936 17 O s 102 6.549062 4 C px 488 -6.060641 18 O s 169 5.701653 7 C s Vector 174 Occ=0.000000D+00 E= 7.150025D-01 MO Center= -1.9D-01, 8.7D-01, 7.0D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 8.965443 5 C py 546 -7.729884 23 H s 432 7.028992 16 N py 194 6.904658 8 C s 252 6.815908 10 C s 257 6.281234 10 C px 430 -5.889152 16 N s 200 -5.759122 8 C py 223 -5.424587 9 C s 401 5.334461 15 O s Vector 175 Occ=0.000000D+00 E= 7.249888D-01 MO Center= -7.0D-01, -4.3D-01, -5.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.418542 7 C s 126 -16.416334 5 C s 97 9.761649 4 C s 130 -9.299962 5 C s 165 8.151268 7 C s 133 7.179545 5 C pz 102 6.761502 4 C px 148 5.831702 6 H s 199 5.622611 8 C px 194 4.978911 8 C s Vector 176 Occ=0.000000D+00 E= 7.332945D-01 MO Center= 1.8D-01, 1.4D-01, -2.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.492790 7 C s 43 8.896275 2 N s 165 7.752395 7 C s 430 7.758933 16 N s 401 7.073005 15 O s 223 -6.936985 9 C s 130 -6.752073 5 C s 546 -6.197369 23 H s 252 6.071367 10 C s 199 5.810713 8 C px Vector 177 Occ=0.000000D+00 E= 7.375472D-01 MO Center= 7.0D-02, 2.1D-01, -5.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 30.247065 7 C s 130 -12.840191 5 C s 133 10.221627 5 C pz 430 8.739380 16 N s 459 -7.092239 17 O s 287 6.845617 11 C py 165 6.807851 7 C s 131 -6.633140 5 C px 172 6.607590 7 C pz 102 6.513467 4 C px Vector 178 Occ=0.000000D+00 E= 7.399089D-01 MO Center= -1.3D-02, 4.3D-01, 2.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.017491 7 C s 252 -9.343704 10 C s 546 8.364892 23 H s 126 -8.156277 5 C s 194 6.579427 8 C s 281 6.365015 11 C s 257 -5.094115 10 C px 286 4.878337 11 C px 228 4.843586 9 C px 488 4.749056 18 O s Vector 179 Occ=0.000000D+00 E= 7.497020D-01 MO Center= 1.5D-01, -1.3D-01, -7.2D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.299819 7 C s 43 8.029518 2 N s 126 7.971259 5 C s 133 7.084299 5 C pz 314 6.571477 12 N s 546 6.313688 23 H s 130 -5.272152 5 C s 401 -5.170203 15 O s 72 -5.074310 3 O s 102 4.560503 4 C px Vector 180 Occ=0.000000D+00 E= 7.626527D-01 MO Center= 3.6D-01, 7.3D-02, 4.2D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.062109 12 N s 200 -6.831428 8 C py 281 6.075926 11 C s 223 -5.979903 9 C s 97 -5.874362 4 C s 310 -4.984014 12 N s 287 -4.849624 11 C py 165 4.683662 7 C s 432 4.456138 16 N py 315 -4.303663 12 N px Vector 181 Occ=0.000000D+00 E= 7.682504D-01 MO Center= -1.2D+00, -1.0D-01, -1.5D+00, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 31.402242 7 C s 130 -12.447195 5 C s 165 12.220934 7 C s 131 8.380744 5 C px 286 6.015126 11 C px 172 5.755303 7 C pz 516 -5.610010 20 H s 148 5.222645 6 H s 506 -4.927047 19 H s 101 -4.764095 4 C s Vector 182 Occ=0.000000D+00 E= 7.783104D-01 MO Center= 5.9D-02, -5.8D-01, -1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.028261 7 C s 130 -10.209077 5 C s 43 9.839558 2 N s 430 9.340330 16 N s 546 -9.213687 23 H s 287 -8.727048 11 C py 199 7.948538 8 C px 102 7.108113 4 C px 536 -6.754660 22 H s 133 6.700754 5 C pz Vector 183 Occ=0.000000D+00 E= 7.931191D-01 MO Center= 3.2D-01, -1.2D-01, 4.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.661575 5 C s 252 -7.236798 10 C s 43 -6.886173 2 N s 130 6.731995 5 C s 102 -6.060249 4 C px 97 5.848017 4 C s 72 5.695784 3 O s 310 5.713379 12 N s 286 5.654287 11 C px 223 5.334317 9 C s Vector 184 Occ=0.000000D+00 E= 8.036270D-01 MO Center= 2.0D-01, -1.6D-01, -9.4D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -14.852296 16 N s 97 -13.743717 4 C s 43 13.522487 2 N s 194 12.865130 8 C s 252 8.987840 10 C s 314 -7.873642 12 N s 281 6.355356 11 C s 223 -6.006587 9 C s 103 5.740960 4 C py 488 5.563794 18 O s Vector 185 Occ=0.000000D+00 E= 8.060799D-01 MO Center= 4.7D-01, -2.5D-01, -8.3D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.625701 7 C s 130 -10.830441 5 C s 133 9.836655 5 C pz 199 8.514042 8 C px 102 8.396095 4 C px 223 7.221294 9 C s 401 -7.074767 15 O s 131 -6.686531 5 C px 546 6.455175 23 H s 252 -5.921157 10 C s Vector 186 Occ=0.000000D+00 E= 8.195520D-01 MO Center= 1.0D-01, -5.4D-02, 5.3D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.185433 7 C s 43 12.114818 2 N s 130 -11.842885 5 C s 223 -10.031733 9 C s 546 -7.005065 23 H s 133 6.841620 5 C pz 401 6.490611 15 O s 198 -5.664856 8 C s 310 5.544247 12 N s 194 5.399422 8 C s Vector 187 Occ=0.000000D+00 E= 8.286589D-01 MO Center= -2.7D-01, -1.0D-01, -3.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.038560 16 N s 169 13.257129 7 C s 165 11.702527 7 C s 194 -9.263696 8 C s 199 8.285804 8 C px 130 -7.125788 5 C s 223 6.950752 9 C s 314 -6.177843 12 N s 132 -5.210028 5 C py 102 5.110318 4 C px Vector 188 Occ=0.000000D+00 E= 8.417558D-01 MO Center= -6.7D-02, 3.5D-02, 4.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -12.505165 10 C s 223 12.396419 9 C s 43 7.575500 2 N s 546 -6.471055 23 H s 165 5.983992 7 C s 97 -5.564490 4 C s 128 -5.113240 5 C py 195 -4.655396 8 C px 98 4.506060 4 C px 132 3.877432 5 C py Vector 189 Occ=0.000000D+00 E= 8.515733D-01 MO Center= 2.2D-01, -3.4D-01, 1.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.614917 7 C s 130 -9.969630 5 C s 165 9.648487 7 C s 43 9.214918 2 N s 252 -6.902911 10 C s 97 -6.113499 4 C s 257 -5.876217 10 C px 281 5.865210 11 C s 287 5.817192 11 C py 310 5.659076 12 N s Vector 190 Occ=0.000000D+00 E= 8.677041D-01 MO Center= 2.0D-01, 8.0D-01, 8.3D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.560919 9 C s 546 -6.565124 23 H s 165 -5.424382 7 C s 430 -4.932046 16 N s 401 4.853506 15 O s 194 4.772244 8 C s 314 -3.785163 12 N s 97 3.248280 4 C s 459 3.053349 17 O s 126 -2.983269 5 C s Vector 191 Occ=0.000000D+00 E= 8.751356D-01 MO Center= 2.0D-01, 1.1D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.781904 8 C s 223 -7.618921 9 C s 97 -7.226383 4 C s 281 6.375931 11 C s 130 -6.045777 5 C s 310 -6.074239 12 N s 426 -5.189691 16 N s 43 5.107910 2 N s 314 5.100368 12 N s 165 4.714294 7 C s Vector 192 Occ=0.000000D+00 E= 8.812491D-01 MO Center= -2.4D-01, -3.9D-01, -3.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.541561 2 N s 430 10.399855 16 N s 223 9.445295 9 C s 194 -8.775265 8 C s 97 -6.868821 4 C s 130 -6.145807 5 C s 546 6.162815 23 H s 126 6.063967 5 C s 488 -5.832748 18 O s 401 -5.034299 15 O s Vector 193 Occ=0.000000D+00 E= 8.862331D-01 MO Center= -3.1D-01, -4.1D-01, -1.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.124803 4 C s 169 9.750580 7 C s 126 -8.598876 5 C s 39 -6.985031 2 N s 165 7.019815 7 C s 130 -6.368318 5 C s 223 -5.744486 9 C s 133 5.501196 5 C pz 102 4.951614 4 C px 14 3.892713 1 O s Vector 194 Occ=0.000000D+00 E= 8.948360D-01 MO Center= 2.2D-01, -4.4D-01, 3.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 16.886376 11 C s 97 -10.211658 4 C s 126 9.375997 5 C s 252 -8.556130 10 C s 165 -7.636054 7 C s 194 -6.268393 8 C s 169 -5.664477 7 C s 283 4.210355 11 C py 426 4.189852 16 N s 130 4.015596 5 C s Vector 195 Occ=0.000000D+00 E= 9.056145D-01 MO Center= -4.6D-01, 9.3D-01, -5.2D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.816236 4 C s 426 7.593936 16 N s 281 -6.442148 11 C s 195 5.207726 8 C px 132 -4.853189 5 C py 310 -4.423329 12 N s 430 4.190308 16 N s 546 4.069706 23 H s 254 -3.814438 10 C py 401 -3.812376 15 O s Vector 196 Occ=0.000000D+00 E= 9.126638D-01 MO Center= -4.7D-01, 5.7D-01, -9.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.978112 11 C s 98 -9.292292 4 C px 97 -7.908374 4 C s 169 -7.525051 7 C s 252 -6.847319 10 C s 128 6.584993 5 C py 546 -6.026513 23 H s 426 5.797550 16 N s 224 5.694486 9 C px 282 -5.237052 11 C px Vector 197 Occ=0.000000D+00 E= 9.171899D-01 MO Center= 8.0D-01, -3.2D-01, 7.6D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -10.263986 11 C s 252 9.473082 10 C s 165 -8.141736 7 C s 97 6.305812 4 C s 430 5.433819 16 N s 310 -4.854371 12 N s 401 -4.745930 15 O s 223 -4.458412 9 C s 196 -3.845155 8 C py 225 3.818316 9 C py Vector 198 Occ=0.000000D+00 E= 9.270055D-01 MO Center= -2.2D-01, 2.4D-01, -5.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 12.733430 7 C s 281 -11.061929 11 C s 194 -7.574211 8 C s 546 6.490585 23 H s 401 -5.832419 15 O s 310 5.403629 12 N s 252 5.281524 10 C s 253 -5.299199 10 C px 98 5.223392 4 C px 459 -5.010507 17 O s Vector 199 Occ=0.000000D+00 E= 9.518438D-01 MO Center= 6.2D-01, -3.3D-03, 2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.943418 9 C s 281 8.342781 11 C s 310 -7.600203 12 N s 253 6.944866 10 C px 401 -6.686034 15 O s 194 -5.407303 8 C s 314 4.467495 12 N s 224 -4.092661 9 C px 426 4.085599 16 N s 169 -4.058575 7 C s Vector 200 Occ=0.000000D+00 E= 9.697004D-01 MO Center= -2.1D-01, -1.5D-01, -2.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.059013 7 C s 39 8.774404 2 N s 43 7.662829 2 N s 252 7.388137 10 C s 133 6.573097 5 C pz 310 6.546473 12 N s 130 -6.411129 5 C s 253 -5.797351 10 C px 99 5.764576 4 C py 426 5.782460 16 N s Vector 201 Occ=0.000000D+00 E= 9.724319D-01 MO Center= -2.2D-01, -1.0D-01, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.850079 7 C s 133 6.956965 5 C pz 199 4.481328 8 C px 194 4.263821 8 C s 130 -4.082092 5 C s 316 3.785191 12 N py 343 -3.545142 13 O s 39 3.481671 2 N s 104 -3.460945 4 C pz 287 3.175416 11 C py Vector 202 Occ=0.000000D+00 E= 9.908304D-01 MO Center= 8.8D-01, -1.2D+00, 2.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -4.864963 11 C s 102 4.435036 4 C px 133 3.538311 5 C pz 169 3.541225 7 C s 258 3.221312 10 C py 287 -3.230510 11 C py 286 -3.203308 11 C px 44 -3.139117 2 N px 97 3.115664 4 C s 316 -2.925609 12 N py Vector 203 Occ=0.000000D+00 E= 9.972659D-01 MO Center= -7.3D-02, 1.7D-01, -2.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 5.467624 8 C py 103 4.389578 4 C py 169 4.217450 7 C s 223 -4.063111 9 C s 316 -3.809335 12 N py 201 -3.437516 8 C pz 258 3.417617 10 C py 132 -3.356478 5 C py 229 -3.158838 9 C py 165 3.132027 7 C s Vector 204 Occ=0.000000D+00 E= 1.002267D+00 MO Center= -7.3D-01, 7.3D-01, -2.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -5.746230 11 C s 200 5.292467 8 C py 201 -4.783024 8 C pz 223 4.730567 9 C s 97 4.325556 4 C s 257 -4.282864 10 C px 126 -3.659487 5 C s 401 -3.396710 15 O s 104 3.350739 4 C pz 225 3.062569 9 C py Vector 205 Occ=0.000000D+00 E= 1.018168D+00 MO Center= -4.9D-01, -3.9D-02, -9.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.786835 11 C s 426 -6.259521 16 N s 401 6.078423 15 O s 430 -5.352277 16 N s 314 -5.024183 12 N s 43 4.962545 2 N s 196 4.890138 8 C py 546 -4.550032 23 H s 225 -4.438828 9 C py 194 3.983457 8 C s Vector 206 Occ=0.000000D+00 E= 1.039906D+00 MO Center= 3.0D-01, -6.5D-01, -3.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.441699 8 C s 43 6.100344 2 N s 126 -5.766170 5 C s 39 -4.379707 2 N s 310 4.307271 12 N s 314 -4.317834 12 N s 223 4.190643 9 C s 281 -3.948109 11 C s 430 -3.887342 16 N s 97 3.485416 4 C s Vector 207 Occ=0.000000D+00 E= 1.049051D+00 MO Center= 2.2D-01, -2.8D-01, -1.2D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.850403 5 C s 281 -6.751394 11 C s 254 -6.136013 10 C py 314 5.450481 12 N s 165 -5.344722 7 C s 97 -5.027475 4 C s 43 -4.336879 2 N s 132 -4.120064 5 C py 39 3.972612 2 N s 343 -3.809220 13 O s Vector 208 Occ=0.000000D+00 E= 1.051896D+00 MO Center= -1.7D-01, 3.1D-01, -5.8D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.343504 5 C s 430 -8.326551 16 N s 43 7.445454 2 N s 195 5.127424 8 C px 314 4.844305 12 N s 39 -4.322158 2 N s 224 4.198269 9 C px 281 -3.979996 11 C s 310 -3.690814 12 N s 132 3.393559 5 C py Vector 209 Occ=0.000000D+00 E= 1.056083D+00 MO Center= -4.3D-01, -4.9D-01, -2.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 19.595084 5 C s 194 -10.217841 8 C s 430 6.381359 16 N s 254 5.206794 10 C py 99 -4.827222 4 C py 223 -4.621769 9 C s 314 -4.545840 12 N s 43 4.153102 2 N s 122 -3.848932 5 C s 224 -3.584475 9 C px Vector 210 Occ=0.000000D+00 E= 1.063308D+00 MO Center= 2.2D-03, 4.9D-01, -8.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.952272 5 C s 426 -8.366427 16 N s 225 -7.358712 9 C py 254 -6.604360 10 C py 196 6.510111 8 C py 430 6.422905 16 N s 43 6.291893 2 N s 252 -6.278330 10 C s 224 5.333211 9 C px 130 -5.158176 5 C s Vector 211 Occ=0.000000D+00 E= 1.083674D+00 MO Center= 2.3D-01, 1.4D-01, -2.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.331872 9 C s 252 -10.086405 10 C s 194 -8.039715 8 C s 97 -7.077727 4 C s 426 6.623907 16 N s 254 -6.399670 10 C py 225 -6.358430 9 C py 253 5.909317 10 C px 431 5.132257 16 N px 165 -4.340079 7 C s Vector 212 Occ=0.000000D+00 E= 1.094896D+00 MO Center= 3.0D-01, 3.1D-01, -2.0D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.795577 5 C s 224 9.031884 9 C px 169 -8.252083 7 C s 194 7.715870 8 C s 196 7.073034 8 C py 426 -6.403055 16 N s 165 -6.058466 7 C s 430 -5.702709 16 N s 130 5.354774 5 C s 281 -4.037815 11 C s Vector 213 Occ=0.000000D+00 E= 1.112315D+00 MO Center= 1.2D-02, -3.5D-01, -2.9D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.202145 11 C s 97 -12.230428 4 C s 223 10.203997 9 C s 194 -9.948663 8 C s 252 -9.782853 10 C s 165 7.059410 7 C s 253 6.781345 10 C px 39 6.160101 2 N s 310 -5.797772 12 N s 426 5.567325 16 N s Vector 214 Occ=0.000000D+00 E= 1.130160D+00 MO Center= -1.2D-02, -3.7D-01, -1.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -10.563642 9 C s 43 9.773607 2 N s 252 8.556292 10 C s 169 8.004989 7 C s 97 7.067321 4 C s 126 -5.748043 5 C s 281 -5.408589 11 C s 253 -5.061553 10 C px 130 -4.875160 5 C s 314 4.544207 12 N s Vector 215 Occ=0.000000D+00 E= 1.140396D+00 MO Center= -4.7D-01, 3.6D-01, -2.6D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.340458 5 C s 223 -8.285887 9 C s 430 -7.107407 16 N s 194 -6.504401 8 C s 252 6.521688 10 C s 253 -5.574690 10 C px 99 -5.326265 4 C py 225 5.075553 9 C py 97 4.661786 4 C s 254 4.525117 10 C py Vector 216 Occ=0.000000D+00 E= 1.150947D+00 MO Center= 4.2D-01, 9.9D-02, 5.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -6.180786 10 C s 194 5.976420 8 C s 126 -4.723242 5 C s 281 4.341617 11 C s 283 3.831955 11 C py 314 -3.508439 12 N s 310 3.370546 12 N s 131 -3.288317 5 C px 43 2.878113 2 N s 127 -2.733197 5 C px Vector 217 Occ=0.000000D+00 E= 1.165483D+00 MO Center= 7.8D-01, 1.9D-01, -2.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -5.144102 10 C s 43 4.703819 2 N s 196 4.159675 8 C py 165 3.691992 7 C s 311 -3.621292 12 N px 126 3.539666 5 C s 343 3.148208 13 O s 253 -2.968107 10 C px 131 -2.930772 5 C px 129 2.834138 5 C pz Vector 218 Occ=0.000000D+00 E= 1.173045D+00 MO Center= 7.8D-01, 2.6D-01, 1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.475083 5 C s 401 5.980929 15 O s 194 -5.949684 8 C s 43 -5.740339 2 N s 196 4.845690 8 C py 97 -4.514466 4 C s 343 -4.330820 13 O s 224 -3.995108 9 C px 14 3.952823 1 O s 281 3.927320 11 C s Vector 219 Occ=0.000000D+00 E= 1.176657D+00 MO Center= -5.2D-01, 2.5D-01, -5.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.813104 10 C s 97 6.546851 4 C s 223 -6.313903 9 C s 254 5.684259 10 C py 126 -4.903035 5 C s 225 4.733357 9 C py 224 -3.633089 9 C px 127 -3.465309 5 C px 282 3.375909 11 C px 196 -2.953117 8 C py Vector 220 Occ=0.000000D+00 E= 1.185688D+00 MO Center= -1.8D-01, -6.4D-01, -1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.490308 9 C s 252 -11.631521 10 C s 165 10.448242 7 C s 281 9.435538 11 C s 169 8.722433 7 C s 253 7.279441 10 C px 194 -7.076675 8 C s 225 -7.086038 9 C py 130 -5.230103 5 C s 283 5.177960 11 C py Vector 221 Occ=0.000000D+00 E= 1.189323D+00 MO Center= -7.9D-01, 2.0D-01, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.372504 5 C s 426 -10.262400 16 N s 132 -7.525741 5 C py 97 -7.158831 4 C s 281 5.691284 11 C s 254 5.385342 10 C py 459 4.512319 17 O s 283 4.414631 11 C py 127 4.311048 5 C px 99 -4.011321 4 C py Vector 222 Occ=0.000000D+00 E= 1.196070D+00 MO Center= 7.3D-02, -4.0D-01, 3.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.243363 2 N s 126 -6.261157 5 C s 252 6.057974 10 C s 281 -4.567113 11 C s 223 -4.100231 9 C s 194 3.989811 8 C s 103 3.471406 4 C py 99 3.360250 4 C py 127 -3.349854 5 C px 459 -3.304627 17 O s Vector 223 Occ=0.000000D+00 E= 1.201613D+00 MO Center= -5.9D-01, -2.2D-01, -9.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.354537 16 N s 281 7.316665 11 C s 488 -3.832344 18 O s 98 -3.675552 4 C px 459 -3.498968 17 O s 14 -3.138514 1 O s 199 3.079029 8 C px 39 2.982691 2 N s 426 2.994442 16 N s 254 2.852308 10 C py Vector 224 Occ=0.000000D+00 E= 1.206350D+00 MO Center= -6.0D-01, -1.2D+00, -2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -7.846113 10 C s 169 7.267186 7 C s 223 6.909136 9 C s 253 5.291722 10 C px 281 5.149624 11 C s 165 5.112376 7 C s 430 -4.657557 16 N s 225 -4.178184 9 C py 39 -3.949081 2 N s 459 3.687933 17 O s Vector 225 Occ=0.000000D+00 E= 1.210991D+00 MO Center= 3.1D-01, 6.2D-01, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.174880 5 C s 97 -9.894985 4 C s 195 6.871888 8 C px 281 6.069627 11 C s 282 -5.886384 11 C px 99 -5.423521 4 C py 314 4.935824 12 N s 224 4.835983 9 C px 401 -4.798929 15 O s 252 -4.386347 10 C s Vector 226 Occ=0.000000D+00 E= 1.216549D+00 MO Center= 3.5D-01, 8.2D-01, 9.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.414428 5 C s 223 10.923609 9 C s 252 -7.651761 10 C s 97 -7.527554 4 C s 194 -7.465262 8 C s 281 7.385963 11 C s 225 -6.324461 9 C py 257 5.618910 10 C px 99 -5.307602 4 C py 253 5.016380 10 C px Vector 227 Occ=0.000000D+00 E= 1.221082D+00 MO Center= 6.9D-01, -3.7D-01, 5.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.211166 9 C s 252 -10.128375 10 C s 194 -6.623665 8 C s 97 -6.102092 4 C s 126 5.519772 5 C s 253 5.537970 10 C px 225 -5.163180 9 C py 169 -4.397651 7 C s 281 3.867737 11 C s 39 3.847837 2 N s Vector 228 Occ=0.000000D+00 E= 1.232744D+00 MO Center= 1.9D-01, -4.9D-01, 6.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -7.806554 14 O s 314 7.358401 12 N s 43 5.819953 2 N s 281 5.350590 11 C s 72 -4.750582 3 O s 165 -4.546437 7 C s 39 4.348943 2 N s 426 3.942651 16 N s 430 3.905924 16 N s 169 -3.537101 7 C s Vector 229 Occ=0.000000D+00 E= 1.235745D+00 MO Center= -1.7D-01, 5.5D-01, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.143415 7 C s 194 9.623284 8 C s 430 8.870834 16 N s 43 -8.128420 2 N s 126 -7.603377 5 C s 165 7.157032 7 C s 252 6.915429 10 C s 314 6.732361 12 N s 133 6.093944 5 C pz 103 -5.777252 4 C py Vector 230 Occ=0.000000D+00 E= 1.241942D+00 MO Center= -6.9D-02, 1.8D-01, -3.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.941144 10 C px 314 -5.208627 12 N s 252 -4.922343 10 C s 169 -4.422103 7 C s 97 -4.099590 4 C s 228 -4.026426 9 C px 343 3.569113 13 O s 195 3.102153 8 C px 128 3.013501 5 C py 126 2.836066 5 C s Vector 231 Occ=0.000000D+00 E= 1.250622D+00 MO Center= -2.9D-01, -5.1D-01, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 4.982366 7 C s 281 -3.742187 11 C s 43 -3.596085 2 N s 430 -3.513027 16 N s 200 3.123685 8 C py 126 -3.068617 5 C s 10 -3.013155 1 O s 97 -2.916609 4 C s 72 2.658057 3 O s 426 -2.639059 16 N s Vector 232 Occ=0.000000D+00 E= 1.252859D+00 MO Center= 2.4D-02, 2.1D-02, -1.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.884282 11 C s 223 -9.512386 9 C s 99 -6.279827 4 C py 126 6.082382 5 C s 14 -5.834446 1 O s 283 5.707578 11 C py 39 -5.039218 2 N s 254 4.790224 10 C py 98 -4.283906 4 C px 195 3.656444 8 C px Vector 233 Occ=0.000000D+00 E= 1.258395D+00 MO Center= 5.0D-01, 8.8D-01, 3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.534402 9 C s 488 5.195685 18 O s 343 -4.048982 13 O s 459 -3.934191 17 O s 72 3.748308 3 O s 431 3.762024 16 N px 199 -2.812087 8 C px 39 -2.765061 2 N s 169 -2.719634 7 C s 254 -2.651938 10 C py Vector 234 Occ=0.000000D+00 E= 1.266757D+00 MO Center= -8.2D-02, -2.1D-01, -3.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -7.090792 3 O s 14 6.798982 1 O s 39 -6.604242 2 N s 223 -6.222676 9 C s 314 -5.667188 12 N s 44 -5.508031 2 N px 194 -5.346204 8 C s 426 4.919431 16 N s 254 4.798562 10 C py 281 4.781517 11 C s Vector 235 Occ=0.000000D+00 E= 1.270620D+00 MO Center= -4.8D-01, 1.3D-02, -1.8D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 11.233345 18 O s 252 8.128703 10 C s 431 7.782576 16 N px 459 -7.521499 17 O s 72 -6.622158 3 O s 44 -4.721767 2 N px 430 -4.027261 16 N s 433 3.830264 16 N pz 43 3.623507 2 N s 427 3.582653 16 N px Vector 236 Occ=0.000000D+00 E= 1.280077D+00 MO Center= -4.5D-01, -1.8D-02, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.482290 10 C s 194 -6.851904 8 C s 14 -6.557502 1 O s 430 -5.905539 16 N s 39 5.617720 2 N s 281 -5.233071 11 C s 195 -4.815292 8 C px 132 -4.501684 5 C py 426 -4.506982 16 N s 459 4.386151 17 O s Vector 237 Occ=0.000000D+00 E= 1.283300D+00 MO Center= 6.9D-02, -2.4D-01, -1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 12.503388 8 C s 281 -10.041492 11 C s 283 -8.527429 11 C py 254 -8.133942 10 C py 39 7.894332 2 N s 252 7.350469 10 C s 43 6.661171 2 N s 426 -6.634656 16 N s 126 -6.163875 5 C s 132 -5.808771 5 C py Vector 238 Occ=0.000000D+00 E= 1.285108D+00 MO Center= 3.2D-01, -3.6D-01, 2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.160836 5 C s 194 -8.971721 8 C s 252 8.634054 10 C s 14 7.545430 1 O s 169 -7.499322 7 C s 97 -6.322898 4 C s 72 -4.805258 3 O s 224 -4.628267 9 C px 45 4.310785 2 N py 488 -4.132122 18 O s Vector 239 Occ=0.000000D+00 E= 1.289737D+00 MO Center= 2.5D-01, 1.4D-01, -1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.303184 7 C s 314 8.866458 12 N s 43 8.568602 2 N s 130 -8.152609 5 C s 430 6.339123 16 N s 194 -6.048147 8 C s 343 -5.912914 13 O s 252 5.120524 10 C s 133 4.860921 5 C pz 102 4.553362 4 C px Vector 240 Occ=0.000000D+00 E= 1.295467D+00 MO Center= 1.2D-01, -3.8D-01, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 11.934559 12 N s 43 -9.699356 2 N s 488 7.145586 18 O s 257 -6.648392 10 C px 200 5.420406 8 C py 343 -5.429804 13 O s 14 4.584464 1 O s 97 -4.459870 4 C s 229 -4.471116 9 C py 259 -4.443128 10 C pz Vector 241 Occ=0.000000D+00 E= 1.304440D+00 MO Center= -4.2D-01, -1.3D-02, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.119198 5 C s 459 -7.925752 17 O s 488 6.545742 18 O s 252 -6.376054 10 C s 194 -5.655373 8 C s 431 5.523832 16 N px 97 4.872015 4 C s 165 -3.976476 7 C s 430 3.959593 16 N s 432 3.870390 16 N py Vector 242 Occ=0.000000D+00 E= 1.306301D+00 MO Center= -1.0D-01, -6.9D-01, 3.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.738420 4 C s 343 -8.102050 13 O s 126 -7.660360 5 C s 372 6.208370 14 O s 252 -6.044080 10 C s 316 5.960082 12 N py 14 4.606592 1 O s 282 4.443539 11 C px 39 -4.120711 2 N s 430 3.918269 16 N s Vector 243 Occ=0.000000D+00 E= 1.318093D+00 MO Center= 1.8D+00, 3.5D-01, 4.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 14.895907 12 N s 372 -10.538767 14 O s 252 -9.622377 10 C s 257 -8.229965 10 C px 281 7.141655 11 C s 368 5.245851 14 O s 194 -5.063620 8 C s 315 4.508468 12 N px 225 -4.316008 9 C py 317 3.279773 12 N pz Vector 244 Occ=0.000000D+00 E= 1.324794D+00 MO Center= -1.4D-01, 7.9D-01, 2.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.478098 8 C s 223 -9.736107 9 C s 97 8.613609 4 C s 314 7.532530 12 N s 430 -7.327023 16 N s 397 6.659548 15 O s 459 5.919468 17 O s 126 -5.804169 5 C s 426 -5.725337 16 N s 257 -5.587099 10 C px Vector 245 Occ=0.000000D+00 E= 1.327254D+00 MO Center= -4.5D-01, 1.1D-01, -6.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.230187 7 C s 343 8.728997 13 O s 133 7.276204 5 C pz 314 -6.751737 12 N s 223 -6.479427 9 C s 257 6.476761 10 C px 165 5.987108 7 C s 130 -5.900888 5 C s 199 5.258482 8 C px 316 -4.592076 12 N py Vector 246 Occ=0.000000D+00 E= 1.341640D+00 MO Center= 5.1D-01, -3.2D-01, -1.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.393545 2 N s 281 -9.484375 11 C s 314 7.973328 12 N s 397 -7.478249 15 O s 14 -7.043915 1 O s 343 -6.634981 13 O s 252 6.548407 10 C s 225 6.347619 9 C py 169 -4.933478 7 C s 103 4.850286 4 C py Vector 247 Occ=0.000000D+00 E= 1.350575D+00 MO Center= -1.3D-02, -5.8D-01, 8.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.515771 2 N s 281 -8.148437 11 C s 372 -6.612435 14 O s 459 -6.543026 17 O s 72 -6.502873 3 O s 194 6.484904 8 C s 343 6.400221 13 O s 430 6.346529 16 N s 68 5.130222 3 O s 103 4.401682 4 C py Vector 248 Occ=0.000000D+00 E= 1.356705D+00 MO Center= 4.0D-01, -2.2D-02, -4.3D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.808610 4 C s 343 8.768737 13 O s 252 8.656950 10 C s 372 -8.487511 14 O s 194 -8.308195 8 C s 126 -7.660113 5 C s 316 -6.581679 12 N py 224 -5.538361 9 C px 169 -5.075897 7 C s 317 5.052359 12 N pz Vector 249 Occ=0.000000D+00 E= 1.360119D+00 MO Center= 1.4D-01, 5.9D-01, 2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.922679 9 C s 169 14.067873 7 C s 488 10.538508 18 O s 126 -9.883795 5 C s 43 9.276816 2 N s 459 -9.115308 17 O s 133 8.365107 5 C pz 431 7.350604 16 N px 195 -6.879965 8 C px 130 -5.762672 5 C s Vector 250 Occ=0.000000D+00 E= 1.363998D+00 MO Center= -1.4D-01, -3.4D-01, -3.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.522654 1 O s 372 -9.375165 14 O s 281 -8.287603 11 C s 98 7.691963 4 C px 44 -6.678296 2 N px 343 6.240754 13 O s 314 5.801604 12 N s 43 -5.750799 2 N s 194 5.654348 8 C s 126 5.569550 5 C s Vector 251 Occ=0.000000D+00 E= 1.373038D+00 MO Center= -3.8D-01, -3.7D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 20.964811 11 C s 72 12.450093 3 O s 43 -9.404041 2 N s 314 -8.954217 12 N s 252 -8.369763 10 C s 194 -8.008446 8 C s 98 -7.228134 4 C px 97 -6.952018 4 C s 44 6.324998 2 N px 200 -6.323259 8 C py Vector 252 Occ=0.000000D+00 E= 1.374634D+00 MO Center= -4.6D-01, 1.4D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 23.545373 16 N s 459 -10.632029 17 O s 169 10.150175 7 C s 14 -8.727097 1 O s 43 7.871052 2 N s 488 -7.065010 18 O s 199 6.823688 8 C px 200 -6.605653 8 C py 130 -5.796561 5 C s 484 5.516119 18 O s Vector 253 Occ=0.000000D+00 E= 1.389247D+00 MO Center= 2.3D-01, 1.4D-01, -5.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.899867 11 C s 97 -11.918434 4 C s 343 -8.459299 13 O s 126 8.294852 5 C s 43 -7.637794 2 N s 314 5.691629 12 N s 339 5.391263 13 O s 98 -4.873632 4 C px 132 -4.434816 5 C py 316 4.431512 12 N py Vector 254 Occ=0.000000D+00 E= 1.400939D+00 MO Center= 4.2D-01, 2.9D-01, 4.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 12.622559 12 N s 169 -9.881886 7 C s 223 -8.913109 9 C s 194 -8.144665 8 C s 252 -7.896310 10 C s 14 7.466274 1 O s 43 -6.140974 2 N s 257 -5.670879 10 C px 343 -5.682868 13 O s 401 4.675059 15 O s Vector 255 Occ=0.000000D+00 E= 1.405496D+00 MO Center= -1.6D-01, 5.0D-01, 6.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.170914 7 C s 281 -8.252252 11 C s 194 6.842206 8 C s 130 -6.630451 5 C s 133 6.443936 5 C pz 199 6.161002 8 C px 254 -5.806312 10 C py 431 -5.766372 16 N px 488 -5.748145 18 O s 372 5.427824 14 O s Vector 256 Occ=0.000000D+00 E= 1.413405D+00 MO Center= -2.6D-01, 2.2D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -12.402739 10 C s 223 11.534212 9 C s 430 -11.479904 16 N s 225 -10.226474 9 C py 72 9.421734 3 O s 14 -8.101764 1 O s 459 7.915628 17 O s 44 7.441090 2 N px 397 6.288204 15 O s 253 5.908098 10 C px Vector 257 Occ=0.000000D+00 E= 1.418507D+00 MO Center= -6.7D-01, 7.2D-01, -3.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 16.922721 18 O s 97 -13.274131 4 C s 430 -10.641718 16 N s 431 10.629535 16 N px 459 -9.892815 17 O s 43 9.331697 2 N s 252 -7.870089 10 C s 281 7.752958 11 C s 484 -6.329835 18 O s 199 -5.008091 8 C px Vector 258 Occ=0.000000D+00 E= 1.429071D+00 MO Center= -3.8D-01, -7.9D-01, -3.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.925433 2 N s 14 -10.529973 1 O s 459 7.608225 17 O s 194 7.520366 8 C s 281 -6.924187 11 C s 488 -6.844653 18 O s 431 -6.509538 16 N px 132 -6.395207 5 C py 10 6.054466 1 O s 314 5.722728 12 N s Vector 259 Occ=0.000000D+00 E= 1.432177D+00 MO Center= -3.0D-01, 5.2D-02, -3.8D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.853399 5 C s 194 -17.931614 8 C s 97 -14.610773 4 C s 430 7.152933 16 N s 196 6.353990 8 C py 99 -6.241705 4 C py 281 6.201386 11 C s 426 -5.579070 16 N s 72 -5.432857 3 O s 127 5.369863 5 C px Vector 260 Occ=0.000000D+00 E= 1.439461D+00 MO Center= -7.7D-01, -3.7D-01, -5.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -15.858129 16 N s 43 15.301629 2 N s 72 -14.813450 3 O s 126 10.534080 5 C s 223 10.575308 9 C s 459 10.473327 17 O s 97 -9.568499 4 C s 44 -9.263795 2 N px 343 8.539529 13 O s 102 7.639416 4 C px Vector 261 Occ=0.000000D+00 E= 1.447173D+00 MO Center= -7.3D-01, 8.8D-02, -7.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.129587 4 C s 169 -10.971991 7 C s 430 -10.976262 16 N s 488 9.517647 18 O s 165 -8.993929 7 C s 126 -8.627495 5 C s 199 -5.549864 8 C px 130 5.058692 5 C s 431 5.050444 16 N px 133 -4.783748 5 C pz Vector 262 Occ=0.000000D+00 E= 1.454880D+00 MO Center= 3.5D-01, -6.0D-01, -1.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 9.968732 10 C s 372 -7.687418 14 O s 343 7.392432 13 O s 126 -7.029585 5 C s 97 -6.809134 4 C s 316 -6.036096 12 N py 368 5.633893 14 O s 282 -5.286929 11 C px 194 5.019717 8 C s 339 -4.714894 13 O s Vector 263 Occ=0.000000D+00 E= 1.463169D+00 MO Center= -7.3D-01, 6.9D-02, -7.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.055363 7 C s 97 18.438737 4 C s 126 -14.752727 5 C s 281 -13.822518 11 C s 165 10.962286 7 C s 133 9.658880 5 C pz 314 8.355419 12 N s 252 7.693444 10 C s 372 -7.728494 14 O s 130 -7.368988 5 C s Vector 264 Occ=0.000000D+00 E= 1.468927D+00 MO Center= -1.8D-01, -2.9D-01, -3.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 17.449569 8 C s 169 10.296568 7 C s 430 -10.175040 16 N s 72 -8.802910 3 O s 14 8.605056 1 O s 44 -7.473333 2 N px 252 -6.479661 10 C s 130 -5.823756 5 C s 200 5.144039 8 C py 459 5.126499 17 O s Vector 265 Occ=0.000000D+00 E= 1.483282D+00 MO Center= -4.9D-01, 1.6D-02, -7.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 19.869733 5 C s 169 -13.827999 7 C s 97 -11.671087 4 C s 254 -10.657269 10 C py 130 7.301993 5 C s 281 -7.138792 11 C s 133 -6.906856 5 C pz 430 -6.490568 16 N s 224 6.428543 9 C px 165 -6.348963 7 C s Vector 266 Occ=0.000000D+00 E= 1.492315D+00 MO Center= -2.6D-01, -4.6D-01, -2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.253215 7 C s 165 9.359521 7 C s 72 -8.497421 3 O s 97 -8.328318 4 C s 44 -7.383808 2 N px 102 6.082159 4 C px 459 -6.080695 17 O s 43 5.989562 2 N s 68 5.817562 3 O s 430 5.804421 16 N s Vector 267 Occ=0.000000D+00 E= 1.499866D+00 MO Center= -5.4D-01, -4.3D-01, -3.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -10.854260 5 C s 223 10.877862 9 C s 14 10.755129 1 O s 72 -10.021470 3 O s 44 -9.557285 2 N px 252 -8.977180 10 C s 459 7.610948 17 O s 281 6.904780 11 C s 254 -6.784393 10 C py 10 -6.222072 1 O s Vector 268 Occ=0.000000D+00 E= 1.506497D+00 MO Center= -6.3D-03, 2.8D-01, -1.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.767164 4 C s 252 10.573745 10 C s 281 -9.586101 11 C s 98 8.639787 4 C px 282 8.569853 11 C px 223 -7.049022 9 C s 430 5.711289 16 N s 314 -5.248669 12 N s 254 5.046839 10 C py 257 4.963388 10 C px Vector 269 Occ=0.000000D+00 E= 1.515465D+00 MO Center= -2.4D-01, 5.0D-02, -3.9D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 13.764260 8 C s 97 12.675509 4 C s 165 -11.547750 7 C s 252 10.783861 10 C s 126 -9.439743 5 C s 223 -8.758312 9 C s 281 -8.748808 11 C s 169 -8.690394 7 C s 224 6.000879 9 C px 195 5.780468 8 C px Vector 270 Occ=0.000000D+00 E= 1.516909D+00 MO Center= -2.9D-01, 2.2D-01, -6.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.394340 9 C s 281 10.921345 11 C s 169 10.858027 7 C s 430 10.463953 16 N s 252 -9.888684 10 C s 194 -9.741563 8 C s 459 -5.765458 17 O s 130 -5.697963 5 C s 199 5.460576 8 C px 546 5.256526 23 H s Vector 271 Occ=0.000000D+00 E= 1.532758D+00 MO Center= 2.2D-01, 1.4D-01, 8.3D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 20.746104 9 C s 252 -12.332256 10 C s 43 -6.772592 2 N s 253 6.637445 10 C px 401 -5.571236 15 O s 488 -5.341459 18 O s 97 -5.014870 4 C s 169 -4.744160 7 C s 225 -4.655989 9 C py 546 4.514054 23 H s Vector 272 Occ=0.000000D+00 E= 1.535836D+00 MO Center= -2.0D-01, -3.3D-01, -3.9D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 6.892204 4 C px 126 6.366022 5 C s 97 6.291771 4 C s 252 -5.338379 10 C s 194 -5.309110 8 C s 282 5.263166 11 C px 314 4.902042 12 N s 459 4.867527 17 O s 281 -4.795995 11 C s 488 -4.592173 18 O s Vector 273 Occ=0.000000D+00 E= 1.544996D+00 MO Center= -3.8D-01, 6.7D-01, -5.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 18.479039 5 C s 195 10.828093 8 C px 223 -7.846109 9 C s 97 -7.776557 4 C s 224 7.773391 9 C px 43 6.114225 2 N s 197 6.085489 8 C pz 196 5.909238 8 C py 99 -5.581313 4 C py 455 5.430723 17 O s Vector 274 Occ=0.000000D+00 E= 1.556945D+00 MO Center= 4.5D-01, -2.9D-01, 3.7D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 21.479360 10 C s 126 -18.457402 5 C s 281 -11.381686 11 C s 97 10.958578 4 C s 169 8.509438 7 C s 194 7.509244 8 C s 223 -7.134065 9 C s 283 -6.912812 11 C py 196 -5.968864 8 C py 430 5.856300 16 N s Vector 275 Occ=0.000000D+00 E= 1.578928D+00 MO Center= -4.4D-02, 6.8D-02, -2.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 16.008501 8 C s 281 12.907281 11 C s 126 -8.625566 5 C s 430 -7.027871 16 N s 196 -6.031198 8 C py 254 6.005440 10 C py 223 -4.869377 9 C s 165 -4.713100 7 C s 283 4.542271 11 C py 129 -3.857987 5 C pz Vector 276 Occ=0.000000D+00 E= 1.585913D+00 MO Center= -1.1D+00, 1.3D-01, -6.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 26.869312 5 C s 97 -13.417440 4 C s 99 -8.868496 4 C py 252 -8.526321 10 C s 169 -8.466402 7 C s 281 7.683363 11 C s 129 6.788839 5 C pz 196 6.447284 8 C py 283 5.831186 11 C py 195 5.780669 8 C px Vector 277 Occ=0.000000D+00 E= 1.597275D+00 MO Center= -3.4D-01, 3.2D-01, -4.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -15.114363 11 C s 194 14.401877 8 C s 97 12.952061 4 C s 126 -12.314011 5 C s 252 12.041640 10 C s 223 -11.660922 9 C s 169 -8.309457 7 C s 165 -8.018234 7 C s 99 7.960690 4 C py 283 -6.880225 11 C py Vector 278 Occ=0.000000D+00 E= 1.609660D+00 MO Center= -1.8D-02, -4.6D-01, -2.6D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 20.561523 11 C s 97 -10.127318 4 C s 252 -10.170382 10 C s 169 -8.026542 7 C s 165 -6.721922 7 C s 98 -5.909334 4 C px 484 -4.376952 18 O s 427 -4.234723 16 N px 455 4.123366 17 O s 128 3.938157 5 C py Vector 279 Occ=0.000000D+00 E= 1.610196D+00 MO Center= -7.1D-01, 6.8D-02, -5.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 21.543093 8 C s 223 -20.950722 9 C s 252 16.064254 10 C s 126 -15.636092 5 C s 169 11.291777 7 C s 43 9.322064 2 N s 225 8.206780 9 C py 397 -7.127454 15 O s 130 -6.877283 5 C s 97 -6.626746 4 C s Vector 280 Occ=0.000000D+00 E= 1.617350D+00 MO Center= 5.8D-02, -3.1D-02, -8.6D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 16.833261 9 C s 126 -12.599152 5 C s 281 -8.409061 11 C s 165 -7.844247 7 C s 97 7.663998 4 C s 195 -7.595817 8 C px 254 -7.390830 10 C py 99 6.848082 4 C py 283 -6.412645 11 C py 129 -6.081665 5 C pz Vector 281 Occ=0.000000D+00 E= 1.625237D+00 MO Center= -5.8D-01, 4.8D-01, -6.7D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 15.479073 11 C s 169 -10.929376 7 C s 254 7.296335 10 C py 430 -7.258573 16 N s 165 -7.068321 7 C s 130 7.018027 5 C s 97 -6.899381 4 C s 252 -6.626321 10 C s 126 6.085430 5 C s 133 -4.616272 5 C pz Vector 282 Occ=0.000000D+00 E= 1.645924D+00 MO Center= -2.6D-01, 6.8D-01, -7.5D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.458991 5 C s 196 6.350061 8 C py 169 -5.764709 7 C s 281 -5.227573 11 C s 430 -4.962700 16 N s 254 -4.828673 10 C py 426 -4.719996 16 N s 224 4.696218 9 C px 97 -4.380139 4 C s 225 -4.258356 9 C py Vector 283 Occ=0.000000D+00 E= 1.654400D+00 MO Center= -6.8D-01, -1.1D+00, -2.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.545373 11 C s 252 -5.757956 10 C s 98 -5.350642 4 C px 195 3.870194 8 C px 310 -3.723648 12 N s 97 -3.548074 4 C s 128 3.548401 5 C py 223 -3.365658 9 C s 282 -3.132576 11 C px 126 2.918936 5 C s Vector 284 Occ=0.000000D+00 E= 1.660916D+00 MO Center= 4.3D-01, 1.8D-01, 2.2D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.019155 4 C s 126 9.944191 5 C s 223 -8.867270 9 C s 194 6.548862 8 C s 43 -6.435783 2 N s 39 -6.116482 2 N s 282 5.680211 11 C px 254 5.322064 10 C py 430 -4.490952 16 N s 99 -4.364204 4 C py Vector 285 Occ=0.000000D+00 E= 1.668089D+00 MO Center= -3.1D-01, -3.4D-01, -5.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 22.440853 5 C s 169 10.546736 7 C s 194 -10.346436 8 C s 252 -9.247596 10 C s 196 8.920417 8 C py 223 8.306436 9 C s 225 -6.390219 9 C py 122 -5.513474 5 C s 130 -5.215219 5 C s 426 -5.176084 16 N s Vector 286 Occ=0.000000D+00 E= 1.683621D+00 MO Center= -4.0D-01, -5.0D-01, -8.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.903273 5 C s 430 6.366698 16 N s 165 -5.665561 7 C s 194 -5.585745 8 C s 43 5.104476 2 N s 169 -4.785190 7 C s 97 -3.554466 4 C s 122 -3.310066 5 C s 145 -3.149307 5 C dzz 98 2.987436 4 C px Vector 287 Occ=0.000000D+00 E= 1.687190D+00 MO Center= 1.4D-01, 2.1D-01, -2.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.232101 11 C s 169 5.623392 7 C s 254 4.582389 10 C py 165 4.318854 7 C s 39 -4.288362 2 N s 252 -3.813067 10 C s 99 -3.306323 4 C py 283 3.133548 11 C py 195 2.896545 8 C px 130 -2.814027 5 C s Vector 288 Occ=0.000000D+00 E= 1.697893D+00 MO Center= 2.5D-01, -4.5D-01, -2.0D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.522417 5 C s 252 -7.180588 10 C s 223 6.518110 9 C s 97 -6.018101 4 C s 426 -5.339895 16 N s 39 5.280816 2 N s 224 4.728045 9 C px 254 -4.745343 10 C py 196 4.068510 8 C py 165 3.920282 7 C s Vector 289 Occ=0.000000D+00 E= 1.714526D+00 MO Center= -9.2D-01, -6.8D-02, -4.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 13.520756 8 C s 281 -12.279228 11 C s 223 -9.071297 9 C s 126 7.837284 5 C s 97 6.807071 4 C s 252 6.808944 10 C s 98 4.908065 4 C px 224 4.330538 9 C px 426 -4.309763 16 N s 165 -3.738986 7 C s Vector 290 Occ=0.000000D+00 E= 1.725356D+00 MO Center= 5.4D-01, -8.1D-01, 1.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.554322 5 C s 194 -6.698052 8 C s 223 6.625920 9 C s 310 -6.620872 12 N s 281 -4.734459 11 C s 98 4.529615 4 C px 287 4.541786 11 C py 252 -4.334159 10 C s 253 4.268185 10 C px 283 3.986292 11 C py Vector 291 Occ=0.000000D+00 E= 1.734123D+00 MO Center= -6.0D-01, -1.7D-01, -7.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -11.728282 9 C s 126 10.769624 5 C s 225 8.323362 9 C py 97 -8.232483 4 C s 426 8.230152 16 N s 43 6.591942 2 N s 195 6.293954 8 C px 397 -5.492842 15 O s 253 -5.463291 10 C px 310 4.580044 12 N s Vector 292 Occ=0.000000D+00 E= 1.758227D+00 MO Center= -2.4D-01, 2.3D-01, -1.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 8.069654 10 C s 165 -5.761415 7 C s 99 5.191380 4 C py 283 -4.760584 11 C py 98 -4.667128 4 C px 129 -4.653419 5 C pz 97 4.496192 4 C s 430 -3.877444 16 N s 130 3.395905 5 C s 126 3.246722 5 C s Vector 293 Occ=0.000000D+00 E= 1.768567D+00 MO Center= 2.7D-01, -1.7D-01, 1.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 17.397756 9 C s 194 -12.623509 8 C s 252 -11.542930 10 C s 126 10.295228 5 C s 253 10.085517 10 C px 225 -9.808629 9 C py 281 8.660600 11 C s 310 -8.051586 12 N s 397 7.299005 15 O s 224 -7.166629 9 C px Vector 294 Occ=0.000000D+00 E= 1.777683D+00 MO Center= -6.2D-01, -2.9D-01, -6.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.885828 5 C s 225 -10.192411 9 C py 196 9.995975 8 C py 252 -9.200795 10 C s 223 7.851549 9 C s 194 -6.446099 8 C s 253 5.618644 10 C px 254 -5.271825 10 C py 397 5.137656 15 O s 310 -4.750043 12 N s Vector 295 Occ=0.000000D+00 E= 1.794485D+00 MO Center= 6.8D-01, -2.7D-01, 1.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.767266 11 C s 223 7.490600 9 C s 97 -6.380043 4 C s 194 -6.275779 8 C s 282 -5.525573 11 C px 253 5.385036 10 C px 98 -5.057213 4 C px 169 4.985208 7 C s 310 -4.847882 12 N s 99 4.012044 4 C py Vector 296 Occ=0.000000D+00 E= 1.810220D+00 MO Center= -6.7D-01, 5.8D-02, -4.6D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 20.350970 5 C s 97 -10.683176 4 C s 122 -7.031034 5 C s 127 6.788454 5 C px 281 5.212697 11 C s 140 -5.157983 5 C dxx 310 -5.046421 12 N s 99 -4.544487 4 C py 145 -4.247526 5 C dzz 147 3.869435 6 H s Vector 297 Occ=0.000000D+00 E= 1.819328D+00 MO Center= -4.3D-01, 5.5D-02, -4.7D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.706460 11 C s 223 8.664874 9 C s 195 -8.611617 8 C px 224 -8.256437 9 C px 310 -7.135012 12 N s 253 5.999246 10 C px 97 -5.871821 4 C s 252 -5.184524 10 C s 197 -4.471295 8 C pz 484 4.040824 18 O s Vector 298 Occ=0.000000D+00 E= 1.823825D+00 MO Center= 5.0D-01, -2.6D-01, 8.1D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.567987 5 C s 224 6.500240 9 C px 254 -5.639364 10 C py 194 5.349006 8 C s 196 4.752984 8 C py 165 -4.654769 7 C s 98 -4.501739 4 C px 282 -4.303786 11 C px 195 3.842765 8 C px 430 -3.410193 16 N s Vector 299 Occ=0.000000D+00 E= 1.830138D+00 MO Center= 1.2D-01, 3.7D-01, -3.6D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.258729 10 C s 196 -5.191991 8 C py 97 4.467035 4 C s 225 4.417697 9 C py 426 4.330480 16 N s 223 -4.168960 9 C s 430 3.936614 16 N s 39 -3.825788 2 N s 254 3.712160 10 C py 311 3.689491 12 N px Vector 300 Occ=0.000000D+00 E= 1.854282D+00 MO Center= -7.8D-01, -2.5D-01, -9.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 14.800706 7 C s 126 -11.248248 5 C s 161 -7.006207 7 C s 223 6.151438 9 C s 182 -5.016808 7 C dyy 122 4.901701 5 C s 179 -4.620404 7 C dxx 102 4.005750 4 C px 129 3.982152 5 C pz 143 3.995164 5 C dyy Vector 301 Occ=0.000000D+00 E= 1.863163D+00 MO Center= -3.7D-02, 7.1D-02, 5.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.845789 5 C s 252 5.820241 10 C s 426 -4.851884 16 N s 122 -3.998832 5 C s 194 3.069858 8 C s 140 -2.876552 5 C dxx 311 2.737354 12 N px 145 -2.673762 5 C dzz 165 -2.529889 7 C s 143 -2.279134 5 C dyy Vector 302 Occ=0.000000D+00 E= 1.898295D+00 MO Center= -7.7D-03, 2.4D-01, -3.7D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.990582 9 C s 126 8.409105 5 C s 195 -5.963530 8 C px 426 -4.627145 16 N s 225 -4.274170 9 C py 194 -4.205568 8 C s 224 -4.137016 9 C px 39 -4.115744 2 N s 397 4.044575 15 O s 253 3.970313 10 C px Vector 303 Occ=0.000000D+00 E= 1.915912D+00 MO Center= 1.4D-01, -2.2D-01, 3.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.260887 5 C s 194 -7.402457 8 C s 165 -6.169754 7 C s 253 5.358412 10 C px 223 4.537199 9 C s 314 -4.248746 12 N s 252 -3.982379 10 C s 161 3.836223 7 C s 428 -3.483488 16 N py 133 -3.432064 5 C pz Vector 304 Occ=0.000000D+00 E= 1.942383D+00 MO Center= 1.8D+00, -2.2D-01, 3.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.413886 11 C s 126 -7.240847 5 C s 252 -5.730492 10 C s 310 3.894082 12 N s 283 3.852268 11 C py 254 3.796686 10 C py 312 -3.797450 12 N py 314 -3.801352 12 N s 122 3.622809 5 C s 140 3.464152 5 C dxx Vector 305 Occ=0.000000D+00 E= 1.949827D+00 MO Center= 6.9D-01, -7.8D-01, 1.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 8.858316 10 C px 99 6.628648 4 C py 194 -6.519991 8 C s 39 6.229535 2 N s 223 5.689297 9 C s 311 5.224618 12 N px 225 -5.124874 9 C py 41 4.494677 2 N py 310 -4.130476 12 N s 252 -3.967674 10 C s Vector 306 Occ=0.000000D+00 E= 1.955670D+00 MO Center= 1.6D-02, -1.1D-01, 3.3D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.913184 5 C s 97 -9.794544 4 C s 194 -9.380485 8 C s 310 -9.424217 12 N s 252 -6.977165 10 C s 223 6.673348 9 C s 253 5.687425 10 C px 281 5.421580 11 C s 225 -4.098293 9 C py 165 -3.802559 7 C s Vector 307 Occ=0.000000D+00 E= 1.988936D+00 MO Center= -7.1D-01, 4.8D-01, -1.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.999954 9 C s 426 -9.662323 16 N s 196 9.537291 8 C py 195 -8.714726 8 C px 252 -6.897017 10 C s 225 -6.082943 9 C py 428 6.060948 16 N py 39 5.205737 2 N s 99 4.760067 4 C py 194 -3.737794 8 C s Vector 308 Occ=0.000000D+00 E= 2.012689D+00 MO Center= -3.9D-01, -9.0D-01, -1.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.886127 5 C s 310 8.654946 12 N s 314 -6.376046 12 N s 223 4.057985 9 C s 98 3.950344 4 C px 426 -3.951133 16 N s 281 -3.887732 11 C s 165 -3.823459 7 C s 196 3.738764 8 C py 39 3.264498 2 N s Vector 309 Occ=0.000000D+00 E= 2.035566D+00 MO Center= -6.4D-01, 1.3D-01, -1.7D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 17.581870 16 N s 39 -10.335207 2 N s 196 -8.344255 8 C py 223 -7.256027 9 C s 430 -5.870666 16 N s 225 5.555257 9 C py 99 -5.231763 4 C py 43 4.655636 2 N s 310 4.667338 12 N s 195 4.480541 8 C px Vector 310 Occ=0.000000D+00 E= 2.047900D+00 MO Center= -6.3D-01, -1.3D+00, -2.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 20.431838 2 N s 43 -9.921655 2 N s 426 8.270590 16 N s 310 -7.664765 12 N s 169 -7.276837 7 C s 99 6.479996 4 C py 130 5.657642 5 C s 41 5.130682 2 N py 35 -4.114279 2 N s 253 4.057091 10 C px Vector 311 Occ=0.000000D+00 E= 2.048668D+00 MO Center= -5.4D-01, -6.9D-01, -1.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 11.070441 16 N s 281 -8.520282 11 C s 310 -7.677231 12 N s 98 7.610667 4 C px 196 -5.155463 8 C py 40 -4.309160 2 N px 314 4.214567 12 N s 10 3.823050 1 O s 128 -3.634024 5 C py 430 -3.582414 16 N s Vector 312 Occ=0.000000D+00 E= 2.077790D+00 MO Center= -1.4D+00, 3.9D-01, -4.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 9.942117 5 C py 426 9.069652 16 N s 194 -7.584748 8 C s 98 -4.601400 4 C px 99 3.912549 4 C py 195 3.820346 8 C px 310 -3.610385 12 N s 254 -3.364532 10 C py 97 3.307669 4 C s 430 -3.067458 16 N s Vector 313 Occ=0.000000D+00 E= 2.087930D+00 MO Center= -4.8D-01, 8.4D-01, 6.7D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -10.301660 9 C s 195 9.642790 8 C px 224 5.428147 9 C px 197 4.622842 8 C pz 126 4.578692 5 C s 97 4.415093 4 C s 281 -4.269957 11 C s 196 4.122230 8 C py 128 3.890943 5 C py 427 -3.551656 16 N px Vector 314 Occ=0.000000D+00 E= 2.102137D+00 MO Center= -1.1D-01, 1.4D+00, 2.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.908723 2 N s 128 -4.641565 5 C py 426 -4.460658 16 N s 281 -3.744840 11 C s 546 3.337421 23 H s 401 -3.319819 15 O s 194 3.205530 8 C s 196 -3.001738 8 C py 223 2.884660 9 C s 195 -2.843314 8 C px Vector 315 Occ=0.000000D+00 E= 2.108923D+00 MO Center= -2.3D-02, -2.3D-01, 5.7D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 15.534497 11 C s 98 -9.228029 4 C px 169 -6.641997 7 C s 194 -6.187421 8 C s 252 -6.137688 10 C s 253 5.563305 10 C px 224 -5.516478 9 C px 223 5.148851 9 C s 430 -4.723521 16 N s 195 -4.509015 8 C px Vector 316 Occ=0.000000D+00 E= 2.123022D+00 MO Center= -3.9D-01, -5.6D-01, -2.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.994589 5 C s 97 -5.538594 4 C s 39 5.475361 2 N s 195 5.263590 8 C px 196 5.092673 8 C py 99 -4.906842 4 C py 129 4.525487 5 C pz 98 4.151426 4 C px 223 -4.159317 9 C s 112 3.932002 4 C dxy Vector 317 Occ=0.000000D+00 E= 2.146265D+00 MO Center= 2.0D-01, 1.1D+00, 3.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.122620 5 C s 169 6.459694 7 C s 223 -5.519010 9 C s 281 -4.859544 11 C s 196 4.283050 8 C py 99 -4.040806 4 C py 130 -3.929788 5 C s 426 -3.780897 16 N s 430 3.757752 16 N s 127 3.668577 5 C px Vector 318 Occ=0.000000D+00 E= 2.149825D+00 MO Center= 3.2D-01, 2.4D-01, 2.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 6.291468 8 C py 310 6.238153 12 N s 281 -5.356609 11 C s 254 -4.328652 10 C py 126 3.842186 5 C s 169 3.702014 7 C s 225 -3.508503 9 C py 129 3.350403 5 C pz 401 2.988145 15 O s 427 -2.820639 16 N px Vector 319 Occ=0.000000D+00 E= 2.184566D+00 MO Center= 1.0D+00, -5.1D-01, 3.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 5.694000 10 C py 281 5.649527 11 C s 310 4.534576 12 N s 295 3.817301 11 C dxx 97 -3.358925 4 C s 223 -3.368511 9 C s 283 3.100932 11 C py 99 -2.983696 4 C py 126 2.812943 5 C s 426 -2.680992 16 N s Vector 320 Occ=0.000000D+00 E= 2.218532D+00 MO Center= 7.7D-01, 2.8D-01, 4.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.242490 9 C s 252 -2.642006 10 C s 126 2.481390 5 C s 169 2.161079 7 C s 194 -1.988140 8 C s 133 1.611557 5 C pz 430 1.536580 16 N s 112 -1.497174 4 C dxy 130 -1.486562 5 C s 195 -1.439075 8 C px Vector 321 Occ=0.000000D+00 E= 2.228739D+00 MO Center= -5.3D-01, -1.2D+00, -1.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.266148 11 C s 97 -5.071123 4 C s 223 -4.669644 9 C s 98 -3.653988 4 C px 195 3.543348 8 C px 254 3.220017 10 C py 194 3.046481 8 C s 252 -2.933294 10 C s 283 2.933582 11 C py 196 -2.727843 8 C py Vector 322 Occ=0.000000D+00 E= 2.265081D+00 MO Center= 2.8D-01, -1.1D-01, 1.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.311052 11 C s 97 -6.402179 4 C s 252 -4.402642 10 C s 426 -4.275269 16 N s 126 3.744558 5 C s 39 -3.621153 2 N s 253 3.598565 10 C px 98 -3.542147 4 C px 296 3.373744 11 C dxy 310 -3.361705 12 N s Vector 323 Occ=0.000000D+00 E= 2.299960D+00 MO Center= 1.1D-01, 7.9D-01, 2.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 14.985439 16 N s 126 -6.370325 5 C s 196 -6.273111 8 C py 223 -5.464751 9 C s 535 5.105714 22 H s 296 4.661665 11 C dxy 225 4.466492 9 C py 401 -4.192797 15 O s 281 3.567282 11 C s 298 -3.489705 11 C dyy Vector 324 Occ=0.000000D+00 E= 2.329469D+00 MO Center= -8.0D-02, 1.5D-01, 1.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.096298 2 N s 238 -3.676792 9 C dxy 314 2.571675 12 N s 209 -2.448974 8 C dxy 266 2.342770 10 C dxx 53 -2.134581 2 N dxx 99 2.106475 4 C py 56 -1.913606 2 N dyy 546 -1.919120 23 H s 35 -1.845917 2 N s Vector 325 Occ=0.000000D+00 E= 2.353162D+00 MO Center= 8.9D-01, 3.8D-01, 5.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.952904 12 N s 426 6.892566 16 N s 225 4.515889 9 C py 196 -4.026542 8 C py 401 -3.735167 15 O s 43 -3.143881 2 N s 169 -3.157600 7 C s 546 2.848173 23 H s 535 -2.813195 22 H s 329 -2.637924 12 N dzz Vector 326 Occ=0.000000D+00 E= 2.368780D+00 MO Center= -3.7D-01, 5.2D-01, 1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -2.327139 11 C s 97 2.270339 4 C s 252 2.223610 10 C s 535 -2.177598 22 H s 310 -1.964093 12 N s 430 1.860355 16 N s 298 1.831391 11 C dyy 277 1.799169 11 C s 324 1.676624 12 N dxx 43 -1.620350 2 N s Vector 327 Occ=0.000000D+00 E= 2.387267D+00 MO Center= 4.0D-01, -1.2D+00, 1.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 3.789774 12 N s 535 3.626189 22 H s 169 3.037320 7 C s 281 3.019311 11 C s 266 2.935480 10 C dxx 426 2.945091 16 N s 314 2.905406 12 N s 372 -2.850248 14 O s 298 -2.804441 11 C dyy 324 -2.789717 12 N dxx Vector 328 Occ=0.000000D+00 E= 2.415350D+00 MO Center= -4.1D-01, 1.5D-01, 9.7D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.559347 2 N s 223 4.554070 9 C s 99 2.812787 4 C py 126 -2.644358 5 C s 53 -2.200610 2 N dxx 254 -2.178997 10 C py 266 2.179920 10 C dxx 535 2.155286 22 H s 298 -2.059402 11 C dyy 238 -2.025572 9 C dxy Vector 329 Occ=0.000000D+00 E= 2.433111D+00 MO Center= 1.2D+00, -2.8D-01, 5.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 4.874688 16 N s 281 4.479294 11 C s 39 4.254784 2 N s 314 -4.250860 12 N s 252 -3.702712 10 C s 310 -3.406578 12 N s 223 3.147610 9 C s 257 3.161901 10 C px 253 2.498336 10 C px 327 2.093418 12 N dyy Vector 330 Occ=0.000000D+00 E= 2.456182D+00 MO Center= 2.2D-01, 9.4D-01, 3.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.420385 16 N s 43 -2.814794 2 N s 223 2.606126 9 C s 440 -2.576278 16 N dxx 397 -2.344060 15 O s 267 -2.317777 10 C dxy 225 1.942342 9 C py 298 1.932035 11 C dyy 211 1.883801 8 C dyy 325 -1.859413 12 N dxy Vector 331 Occ=0.000000D+00 E= 2.486608D+00 MO Center= 5.0D-01, 3.8D-01, 3.9D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.501874 15 O s 310 -5.546125 12 N s 225 -5.190750 9 C py 126 4.141932 5 C s 238 -4.109733 9 C dxy 455 3.493109 17 O s 196 3.466528 8 C py 252 -3.233453 10 C s 209 -3.196022 8 C dxy 267 3.062086 10 C dxy Vector 332 Occ=0.000000D+00 E= 2.534988D+00 MO Center= 1.0D+00, 1.4D+00, 7.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 14.162115 15 O s 426 -5.456872 16 N s 398 -5.312673 15 O px 252 -5.256098 10 C s 225 -5.053537 9 C py 545 -4.821313 23 H s 240 -4.008794 9 C dyy 196 3.908311 8 C py 430 3.891071 16 N s 126 3.072625 5 C s Vector 333 Occ=0.000000D+00 E= 2.567910D+00 MO Center= -6.1D-01, 1.0D+00, 3.9D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.676457 5 C s 296 4.785417 11 C dxy 455 -4.742578 17 O s 430 -4.328250 16 N s 99 -4.229355 4 C py 39 -4.064611 2 N s 194 -3.708158 8 C s 112 3.601270 4 C dxy 281 3.562128 11 C s 283 3.396804 11 C py Vector 334 Occ=0.000000D+00 E= 2.609302D+00 MO Center= 1.1D+00, 1.0D+00, 7.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 -5.838478 17 O s 223 5.383003 9 C s 252 -5.377003 10 C s 314 4.917807 12 N s 194 -4.772695 8 C s 225 -4.104870 9 C py 397 4.081236 15 O s 368 4.019300 14 O s 195 -3.811889 8 C px 339 3.742890 13 O s Vector 335 Occ=0.000000D+00 E= 2.629196D+00 MO Center= 1.5D+00, 5.6D-01, 6.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.007842 15 O s 225 -5.421610 9 C py 401 4.494575 15 O s 224 -4.016640 9 C px 194 -3.873363 8 C s 368 -3.831345 14 O s 253 3.536154 10 C px 399 -3.341467 15 O py 39 3.238812 2 N s 311 3.018744 12 N px Vector 336 Occ=0.000000D+00 E= 2.638951D+00 MO Center= -6.6D-01, 3.5D-02, -4.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.766206 2 N s 169 -5.482043 7 C s 68 -5.052140 3 O s 455 -4.612477 17 O s 126 4.268056 5 C s 430 -4.151732 16 N s 43 -3.837804 2 N s 428 3.755219 16 N py 223 3.378454 9 C s 10 -3.205770 1 O s Vector 337 Occ=0.000000D+00 E= 2.650511D+00 MO Center= -5.0D-01, -6.6D-01, -4.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -5.880261 2 N s 10 5.669409 1 O s 455 -5.388478 17 O s 43 5.166164 2 N s 68 4.488196 3 O s 430 -4.417596 16 N s 195 -4.093349 8 C px 428 3.855135 16 N py 339 -3.260390 13 O s 314 -3.109044 12 N s Vector 338 Occ=0.000000D+00 E= 2.661447D+00 MO Center= 2.2D+00, 2.1D-01, 8.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.479460 13 O s 368 -5.880801 14 O s 126 -5.546965 5 C s 312 -4.650303 12 N py 313 3.481349 12 N pz 372 -2.828690 14 O s 10 -2.353521 1 O s 340 -2.344826 13 O px 397 2.354957 15 O s 343 2.339219 13 O s Vector 339 Occ=0.000000D+00 E= 2.679065D+00 MO Center= -1.8D+00, 9.1D-01, -3.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 8.451003 18 O s 426 -6.348032 16 N s 427 5.415027 16 N px 195 -5.177528 8 C px 223 5.071409 9 C s 485 4.455842 18 O px 68 -4.237830 3 O s 128 -4.225722 5 C py 169 3.473272 7 C s 39 3.331133 2 N s Vector 340 Occ=0.000000D+00 E= 2.695400D+00 MO Center= -1.0D+00, -2.2D+00, -4.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.494221 1 O s 68 -7.413371 3 O s 40 -7.288182 2 N px 98 6.302566 4 C px 281 -6.169478 11 C s 41 4.729599 2 N py 169 -3.878770 7 C s 12 3.838577 1 O py 69 -3.492080 3 O px 484 -3.465329 18 O s Vector 341 Occ=0.000000D+00 E= 2.722912D+00 MO Center= -4.7D-01, 5.6D-01, 3.8D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.510653 8 C s 430 -7.370865 16 N s 126 -4.924849 5 C s 484 -4.391070 18 O s 314 4.335600 12 N s 296 4.287397 11 C dxy 223 -4.186547 9 C s 253 -3.727678 10 C px 97 3.695963 4 C s 459 3.536750 17 O s Vector 342 Occ=0.000000D+00 E= 2.750155D+00 MO Center= 5.0D-01, 5.2D-01, 3.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 3.384762 10 C dxy 112 3.364630 4 C dxy 43 3.340973 2 N s 240 2.992246 9 C dyy 545 -2.784643 23 H s 223 -2.725742 9 C s 399 2.669414 15 O py 219 2.628961 9 C s 229 2.630007 9 C py 296 2.619579 11 C dxy Vector 343 Occ=0.000000D+00 E= 2.760929D+00 MO Center= 1.9D+00, 4.5D-01, 7.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.555282 12 N s 223 -5.501467 9 C s 252 3.733525 10 C s 257 -3.731056 10 C px 281 -3.678990 11 C s 97 3.611738 4 C s 238 -3.189820 9 C dxy 397 -3.101006 15 O s 224 3.051713 9 C px 253 -3.007602 10 C px Vector 344 Occ=0.000000D+00 E= 2.801509D+00 MO Center= 3.6D-01, 4.8D-01, 2.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 4.718713 16 N s 426 3.900441 16 N s 238 -3.377757 9 C dxy 459 -3.145861 17 O s 252 3.094000 10 C s 196 -3.000192 8 C py 209 -2.688973 8 C dxy 314 -2.628226 12 N s 126 -2.606859 5 C s 311 2.532927 12 N px Vector 345 Occ=0.000000D+00 E= 2.819833D+00 MO Center= -9.7D-01, -2.2D+00, -3.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.139825 2 N s 39 5.190536 2 N s 430 -3.873267 16 N s 72 -3.713855 3 O s 97 -3.623273 4 C s 223 3.281384 9 C s 14 -3.187211 1 O s 281 -3.141410 11 C s 103 3.012533 4 C py 41 2.711798 2 N py Vector 346 Occ=0.000000D+00 E= 2.895173D+00 MO Center= -5.1D-01, -1.1D-01, -4.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.174563 7 C s 43 4.854620 2 N s 130 -4.728401 5 C s 397 4.369261 15 O s 281 -4.319446 11 C s 133 4.120042 5 C pz 102 3.349663 4 C px 39 3.283819 2 N s 426 -3.281015 16 N s 72 -3.234109 3 O s Vector 347 Occ=0.000000D+00 E= 2.916272D+00 MO Center= -1.0D+00, 1.4D+00, -3.9D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.155838 7 C s 426 5.586885 16 N s 397 -5.449824 15 O s 430 4.994337 16 N s 126 4.825168 5 C s 133 4.469716 5 C pz 130 -4.382090 5 C s 43 2.886654 2 N s 199 2.796676 8 C px 488 -2.795441 18 O s Vector 348 Occ=0.000000D+00 E= 2.963224D+00 MO Center= -2.5D-01, 1.7D-01, -5.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.223800 5 C s 224 4.223719 9 C px 194 3.650458 8 C s 257 -3.202101 10 C px 281 -3.162143 11 C s 195 3.131454 8 C px 430 -3.057279 16 N s 223 -2.958440 9 C s 397 2.733250 15 O s 97 -2.625889 4 C s Vector 349 Occ=0.000000D+00 E= 2.994657D+00 MO Center= -7.1D-01, -3.8D-01, -1.2D+00, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.526961 5 C s 281 -8.539642 11 C s 98 5.975264 4 C px 195 5.210936 8 C px 194 -4.606226 8 C s 196 4.402304 8 C py 43 -4.307240 2 N s 223 -3.875453 9 C s 282 3.892972 11 C px 169 -3.760815 7 C s Vector 350 Occ=0.000000D+00 E= 3.023912D+00 MO Center= -4.6D-01, 4.8D-01, -6.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.885991 5 C s 430 -5.553508 16 N s 97 -4.807907 4 C s 223 -3.894273 9 C s 99 -3.757953 4 C py 132 3.713671 5 C py 98 3.503039 4 C px 169 -3.107882 7 C s 525 2.901674 21 H s 128 -2.715925 5 C py Vector 351 Occ=0.000000D+00 E= 3.041602D+00 MO Center= 3.4D-01, 1.3D+00, 2.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 5.060190 23 H s 223 -3.267030 9 C s 200 3.094078 8 C py 132 -2.447619 5 C py 39 -2.409558 2 N s 455 2.412671 17 O s 397 -2.280951 15 O s 545 -2.256808 23 H s 432 -2.228694 16 N py 229 -2.193113 9 C py Vector 352 Occ=0.000000D+00 E= 3.063451D+00 MO Center= 6.6D-02, 3.0D-01, 6.3D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.900502 5 C s 281 4.277499 11 C s 97 -3.512380 4 C s 314 -2.717616 12 N s 252 -2.657533 10 C s 310 -2.152202 12 N s 99 -2.054520 4 C py 283 2.023564 11 C py 372 1.916097 14 O s 194 -1.601462 8 C s Vector 353 Occ=0.000000D+00 E= 3.073859D+00 MO Center= -5.3D-01, 1.3D-01, -1.1D+00, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.454069 7 C s 126 -7.799752 5 C s 194 5.723400 8 C s 130 -4.485182 5 C s 281 4.463110 11 C s 133 3.611402 5 C pz 430 3.448662 16 N s 43 3.403675 2 N s 102 3.355478 4 C px 98 -3.195599 4 C px Vector 354 Occ=0.000000D+00 E= 3.092030D+00 MO Center= 3.4D-01, -2.7D-01, 2.3D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.823028 5 C s 223 4.469941 9 C s 426 -3.698084 16 N s 252 -3.261212 10 C s 225 -3.151247 9 C py 195 -2.540289 8 C px 401 2.431435 15 O s 196 2.380315 8 C py 254 -2.375971 10 C py 165 -2.257994 7 C s Vector 355 Occ=0.000000D+00 E= 3.146572D+00 MO Center= 2.7D-02, -3.4D-01, -2.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.567135 9 C s 281 4.590322 11 C s 97 -4.458915 4 C s 252 -3.547477 10 C s 253 3.473438 10 C px 147 3.314196 6 H s 282 -3.059636 11 C px 535 3.007725 22 H s 14 -2.987805 1 O s 277 -2.897932 11 C s Vector 356 Occ=0.000000D+00 E= 3.168763D+00 MO Center= -1.7D-01, -5.0D-02, -1.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.119416 9 C s 252 -2.427607 10 C s 14 -2.153271 1 O s 126 1.692918 5 C s 254 -1.670546 10 C py 43 1.627785 2 N s 44 1.538907 2 N px 147 -1.474548 6 H s 225 -1.348146 9 C py 397 1.307765 15 O s Vector 357 Occ=0.000000D+00 E= 3.192767D+00 MO Center= 9.8D-04, -1.4D-01, -4.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.878463 11 C s 97 -3.439440 4 C s 252 -3.056180 10 C s 283 2.698867 11 C py 515 -2.627723 20 H s 165 2.527945 7 C s 254 2.247579 10 C py 194 -1.851972 8 C s 535 1.837495 22 H s 126 1.758654 5 C s Vector 358 Occ=0.000000D+00 E= 3.216794D+00 MO Center= -4.4D-01, -1.7D-01, -4.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.610305 5 C s 97 -9.259270 4 C s 194 -8.146293 8 C s 281 6.765799 11 C s 165 4.732755 7 C s 252 -4.568686 10 C s 283 3.381242 11 C py 253 3.305395 10 C px 14 -3.279876 1 O s 223 3.126563 9 C s Vector 359 Occ=0.000000D+00 E= 3.296872D+00 MO Center= -7.9D-01, 1.8D-01, -9.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.068017 16 N s 281 -4.491802 11 C s 455 3.547987 17 O s 194 3.488136 8 C s 252 3.212513 10 C s 459 -2.926157 17 O s 488 -2.845402 18 O s 169 2.787200 7 C s 223 -2.698673 9 C s 43 -2.463846 2 N s Vector 360 Occ=0.000000D+00 E= 3.301858D+00 MO Center= -8.7D-02, -3.0D-01, -5.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.523786 12 N s 372 -4.738968 14 O s 43 -4.156823 2 N s 97 -3.648601 4 C s 368 3.580014 14 O s 126 3.047145 5 C s 147 -2.935726 6 H s 339 2.790912 13 O s 72 2.658918 3 O s 223 2.665560 9 C s Vector 361 Occ=0.000000D+00 E= 3.305627D+00 MO Center= 4.9D-01, -5.2D-03, -1.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.716876 12 N s 343 -3.603871 13 O s 430 -3.602277 16 N s 459 3.095838 17 O s 372 -3.049418 14 O s 339 3.003429 13 O s 397 2.932249 15 O s 43 2.873272 2 N s 72 -2.691020 3 O s 97 2.588885 4 C s Vector 362 Occ=0.000000D+00 E= 3.323783D+00 MO Center= 3.4D-01, -3.8D-01, -2.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 8.206315 12 N s 43 -7.270712 2 N s 126 -7.008503 5 C s 343 -6.199534 13 O s 430 -5.988405 16 N s 339 4.654016 13 O s 14 4.482498 1 O s 257 -4.461566 10 C px 10 -4.206371 1 O s 488 3.312604 18 O s Vector 363 Occ=0.000000D+00 E= 3.348034D+00 MO Center= -7.2D-01, 6.4D-01, -6.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.543008 16 N s 459 -6.001429 17 O s 455 5.857695 17 O s 368 3.772229 14 O s 372 -3.503286 14 O s 126 3.426973 5 C s 43 -3.310348 2 N s 488 -2.810919 18 O s 72 2.494504 3 O s 68 -2.310402 3 O s Vector 364 Occ=0.000000D+00 E= 3.357041D+00 MO Center= 2.3D+00, 5.0D-02, 8.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 11.586935 13 O s 372 -11.400956 14 O s 339 -8.819750 13 O s 368 8.746844 14 O s 316 -6.917932 12 N py 317 5.159438 12 N pz 430 -4.642755 16 N s 43 -4.088611 2 N s 459 3.956521 17 O s 455 -3.558723 17 O s Vector 365 Occ=0.000000D+00 E= 3.370641D+00 MO Center= -4.3D-01, -1.6D-01, -3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.636845 2 N s 459 -8.106243 17 O s 455 6.835188 17 O s 72 -5.392320 3 O s 430 5.354348 16 N s 223 -5.143693 9 C s 68 4.855840 3 O s 372 -4.685090 14 O s 126 -4.531717 5 C s 281 -4.390053 11 C s Vector 366 Occ=0.000000D+00 E= 3.390955D+00 MO Center= -1.3D+00, -2.0D+00, -4.9D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 13.704472 3 O s 14 -12.064357 1 O s 68 -9.785839 3 O s 44 8.978952 2 N px 10 8.329957 1 O s 484 4.713265 18 O s 488 -4.675170 18 O s 45 -4.459047 2 N py 46 4.029865 2 N pz 286 3.620534 11 C px Vector 367 Occ=0.000000D+00 E= 3.396340D+00 MO Center= -1.2D+00, 1.2D+00, -1.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 13.561575 18 O s 484 -10.001328 18 O s 459 -7.001510 17 O s 431 6.718907 16 N px 430 -5.875694 16 N s 455 4.044405 17 O s 14 -4.021272 1 O s 397 -4.032754 15 O s 432 3.707276 16 N py 433 3.311662 16 N pz Vector 368 Occ=0.000000D+00 E= 3.409653D+00 MO Center= 5.1D-01, -4.6D-01, 3.1D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.265873 5 C s 281 4.937118 11 C s 72 4.187492 3 O s 223 3.536041 9 C s 43 -3.466712 2 N s 314 -3.462434 12 N s 343 3.299639 13 O s 397 3.208350 15 O s 339 -3.190141 13 O s 68 -3.119786 3 O s Vector 369 Occ=0.000000D+00 E= 3.420976D+00 MO Center= -2.8D-01, 2.6D-01, -3.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.932788 17 O s 455 -6.833288 17 O s 72 -6.003360 3 O s 488 -5.954883 18 O s 68 4.929210 3 O s 397 -4.880423 15 O s 430 -4.869390 16 N s 432 -4.533969 16 N py 431 -4.338074 16 N px 43 4.191029 2 N s Vector 370 Occ=0.000000D+00 E= 3.436136D+00 MO Center= 3.7D-01, -3.7D-01, 1.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.374649 1 O s 10 -5.452164 1 O s 281 4.595499 11 C s 314 -4.571703 12 N s 43 -4.518921 2 N s 223 4.122789 9 C s 339 -2.802514 13 O s 372 2.800060 14 O s 97 -2.685861 4 C s 368 -2.520753 14 O s Vector 371 Occ=0.000000D+00 E= 3.441165D+00 MO Center= 3.8D-02, -3.0D-01, -2.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.028492 5 C s 43 -6.895041 2 N s 14 5.518914 1 O s 132 4.219713 5 C py 10 -4.168582 1 O s 103 -4.088940 4 C py 281 3.971850 11 C s 459 -3.574012 17 O s 194 -3.295615 8 C s 99 -3.134639 4 C py Vector 372 Occ=0.000000D+00 E= 3.462853D+00 MO Center= 2.0D-01, -6.8D-02, 9.8D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.166290 5 C s 252 -8.773127 10 C s 196 7.022953 8 C py 397 6.901433 15 O s 194 -6.423269 8 C s 225 -5.523128 9 C py 97 -5.459438 4 C s 484 -5.278584 18 O s 488 4.229994 18 O s 253 3.636654 10 C px Vector 373 Occ=0.000000D+00 E= 3.474391D+00 MO Center= 3.3D-01, 1.6D-01, 6.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 9.696346 15 O s 194 -7.639107 8 C s 281 6.077376 11 C s 223 5.319474 9 C s 225 -4.968202 9 C py 224 -4.693114 9 C px 252 -4.216645 10 C s 165 4.075446 7 C s 195 -3.795990 8 C px 430 3.672996 16 N s Vector 374 Occ=0.000000D+00 E= 3.498299D+00 MO Center= -1.2D-01, 1.7D-01, -2.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.294508 4 C s 223 -4.266316 9 C s 126 -3.842902 5 C s 224 3.380181 9 C px 430 3.350318 16 N s 397 -3.317613 15 O s 43 -3.085636 2 N s 10 -2.910868 1 O s 99 2.888100 4 C py 195 2.730261 8 C px Vector 375 Occ=0.000000D+00 E= 3.509356D+00 MO Center= -3.0D-01, -5.0D-01, -3.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.877064 11 C s 430 6.728452 16 N s 97 -6.157756 4 C s 252 -4.319783 10 C s 283 4.170944 11 C py 488 -3.841344 18 O s 484 3.494416 18 O s 99 -3.340278 4 C py 253 3.127738 10 C px 194 -2.976543 8 C s Vector 376 Occ=0.000000D+00 E= 3.547983D+00 MO Center= -1.3D-01, 2.3D-01, -2.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.053608 9 C s 43 6.387590 2 N s 165 5.063312 7 C s 169 5.000839 7 C s 97 -4.345415 4 C s 397 4.226322 15 O s 225 -3.855556 9 C py 252 -3.849428 10 C s 194 -3.562085 8 C s 72 -3.249802 3 O s Vector 377 Occ=0.000000D+00 E= 3.550538D+00 MO Center= -6.6D-02, -1.2D-01, -2.7D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.331467 5 C s 281 -5.663185 11 C s 169 -4.349952 7 C s 165 -3.629216 7 C s 314 3.165248 12 N s 98 2.666945 4 C px 223 -2.355980 9 C s 368 2.228819 14 O s 195 2.133378 8 C px 130 1.936351 5 C s Vector 378 Occ=0.000000D+00 E= 3.588401D+00 MO Center= -5.6D-01, -2.0D-02, -1.1D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -10.139831 7 C s 126 9.623693 5 C s 165 -8.538193 7 C s 97 -4.473654 4 C s 130 4.438823 5 C s 168 -4.050429 7 C pz 133 -3.457196 5 C pz 129 -3.234261 5 C pz 194 -3.107563 8 C s 397 2.924100 15 O s Vector 379 Occ=0.000000D+00 E= 3.595288D+00 MO Center= 2.7D-01, -4.2D-01, -1.6D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.889404 5 C s 252 -12.451512 10 C s 97 -6.974895 4 C s 281 6.631330 11 C s 283 6.397341 11 C py 169 -6.014131 7 C s 99 -5.829289 4 C py 43 -4.041908 2 N s 253 3.622865 10 C px 196 3.361700 8 C py Vector 380 Occ=0.000000D+00 E= 3.626126D+00 MO Center= 6.4D-02, -2.2D-01, -2.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.727378 5 C s 252 -3.253183 10 C s 430 -3.183219 16 N s 43 -2.974221 2 N s 196 2.630827 8 C py 127 2.588971 5 C px 459 2.160462 17 O s 169 -2.140185 7 C s 129 2.112729 5 C pz 269 -1.881170 10 C dyy Vector 381 Occ=0.000000D+00 E= 3.650939D+00 MO Center= -9.0D-04, 5.0D-01, -8.9D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 4.504602 16 N s 194 -4.196132 8 C s 97 4.147277 4 C s 165 -3.163696 7 C s 128 2.998687 5 C py 127 -2.222209 5 C px 223 -2.143292 9 C s 200 -2.049497 8 C py 455 2.058243 17 O s 99 2.003311 4 C py Vector 382 Occ=0.000000D+00 E= 3.652145D+00 MO Center= 6.3D-01, -9.9D-03, 1.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -7.760438 10 C s 126 7.688691 5 C s 225 -3.657827 9 C py 196 3.512195 8 C py 169 -3.148249 7 C s 43 -2.606952 2 N s 281 2.610683 11 C s 132 2.288750 5 C py 165 -2.277732 7 C s 14 2.221828 1 O s Vector 383 Occ=0.000000D+00 E= 3.668692D+00 MO Center= 6.1D-02, 1.0D-01, -1.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.308354 9 C s 430 -2.661100 16 N s 195 -2.606274 8 C px 98 -2.545727 4 C px 165 -2.289331 7 C s 281 2.221807 11 C s 10 -2.104845 1 O s 14 2.062713 1 O s 314 -1.942376 12 N s 257 1.841539 10 C px Vector 384 Occ=0.000000D+00 E= 3.683430D+00 MO Center= -3.4D-01, -1.7D-01, -6.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -4.187129 5 C s 223 -4.175483 9 C s 252 3.858786 10 C s 99 3.838930 4 C py 253 -3.099500 10 C px 283 -3.077782 11 C py 194 2.876154 8 C s 39 2.768127 2 N s 314 2.590621 12 N s 225 1.960296 9 C py Vector 385 Occ=0.000000D+00 E= 3.687596D+00 MO Center= -6.0D-01, 2.3D-01, -6.8D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 2.841971 5 C px 129 -2.403660 5 C pz 39 -2.208216 2 N s 397 -2.153193 15 O s 165 -2.089538 7 C s 426 -2.096087 16 N s 133 -1.965691 5 C pz 162 1.882002 7 C px 131 1.821646 5 C px 195 -1.830221 8 C px Vector 386 Occ=0.000000D+00 E= 3.707226D+00 MO Center= -4.1D-01, -5.0D-02, -5.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.720786 7 C s 169 6.284854 7 C s 97 -5.726157 4 C s 194 -4.431170 8 C s 129 3.724806 5 C pz 147 3.535359 6 H s 314 -3.429913 12 N s 127 3.305524 5 C px 130 -3.200634 5 C s 196 3.193271 8 C py Vector 387 Occ=0.000000D+00 E= 3.715271D+00 MO Center= -4.4D-01, -1.9D-01, -6.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.392814 16 N s 165 3.150416 7 C s 99 -3.059257 4 C py 397 -2.619280 15 O s 283 2.532920 11 C py 126 2.493809 5 C s 252 -2.285006 10 C s 97 -2.272978 4 C s 14 2.253786 1 O s 430 2.243191 16 N s Vector 388 Occ=0.000000D+00 E= 3.734189D+00 MO Center= 6.9D-02, 5.8D-02, -2.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.041234 8 C s 126 -4.611489 5 C s 430 -4.155215 16 N s 127 -2.906986 5 C px 98 -2.184927 4 C px 224 2.165975 9 C px 254 -1.867887 10 C py 100 -1.847474 4 C pz 282 -1.790143 11 C px 147 -1.678077 6 H s Vector 389 Occ=0.000000D+00 E= 3.740939D+00 MO Center= 3.8D-02, -1.5D-01, -5.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.619770 10 C s 223 -4.751917 9 C s 97 3.553358 4 C s 253 -3.384357 10 C px 225 3.300058 9 C py 515 -2.771244 20 H s 281 -2.713227 11 C s 126 -2.668104 5 C s 169 2.603585 7 C s 283 -2.137018 11 C py Vector 390 Occ=0.000000D+00 E= 3.776839D+00 MO Center= -3.0D-01, -2.3D-01, -5.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 2.635266 10 C py 282 2.583403 11 C px 283 2.526675 11 C py 14 2.263411 1 O s 97 2.136712 4 C s 252 -2.083518 10 C s 98 1.997671 4 C px 180 1.559643 7 C dxy 103 -1.514515 4 C py 167 -1.495307 7 C py Vector 391 Occ=0.000000D+00 E= 3.786354D+00 MO Center= -8.1D-01, -1.9D-02, -1.3D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 2.894160 5 C px 223 -2.790352 9 C s 166 -2.446227 7 C px 43 2.274017 2 N s 430 2.169913 16 N s 488 -2.136783 18 O s 195 1.736945 8 C px 147 1.613000 6 H s 148 1.609246 6 H s 426 -1.585768 16 N s Vector 392 Occ=0.000000D+00 E= 3.795391D+00 MO Center= -6.4D-01, -3.5D-01, -1.3D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 4.537734 5 C py 223 -3.479396 9 C s 167 -2.172430 7 C py 98 -2.160005 4 C px 180 2.037194 7 C dxy 200 -1.917165 8 C py 195 1.854060 8 C px 165 -1.597773 7 C s 68 1.554765 3 O s 252 1.475462 10 C s Vector 393 Occ=0.000000D+00 E= 3.806936D+00 MO Center= -1.4D-01, -4.0D-01, -2.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.037794 10 C s 223 -5.578685 9 C s 126 -5.259666 5 C s 194 4.115734 8 C s 43 3.421486 2 N s 253 -3.404985 10 C px 225 2.978054 9 C py 98 -2.928847 4 C px 283 -2.933577 11 C py 397 -2.833356 15 O s Vector 394 Occ=0.000000D+00 E= 3.821565D+00 MO Center= -3.1D-01, 2.8D-01, -1.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.871617 9 C s 195 -5.753016 8 C px 281 -4.876480 11 C s 98 4.423152 4 C px 128 -3.405906 5 C py 194 -3.329899 8 C s 224 -3.151337 9 C px 197 -2.850211 8 C pz 282 2.686564 11 C px 484 2.553412 18 O s Vector 395 Occ=0.000000D+00 E= 3.833275D+00 MO Center= -4.6D-01, -1.0D-01, -5.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.549413 4 C s 128 5.371181 5 C py 194 -4.931093 8 C s 196 3.733644 8 C py 223 3.394046 9 C s 99 2.872962 4 C py 225 -2.656413 9 C py 126 -2.385949 5 C s 430 2.279155 16 N s 141 2.048935 5 C dxy Vector 396 Occ=0.000000D+00 E= 3.859356D+00 MO Center= -5.5D-01, -4.6D-01, -5.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.267166 4 C s 126 -3.429344 5 C s 535 -3.007687 22 H s 99 2.533992 4 C py 128 2.518933 5 C py 525 2.185874 21 H s 277 1.948514 11 C s 298 1.852173 11 C dyy 426 1.714779 16 N s 129 -1.703921 5 C pz Vector 397 Occ=0.000000D+00 E= 3.871717D+00 MO Center= -3.8D-01, -3.6D-02, -5.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.605180 11 C s 194 2.543619 8 C s 505 2.390439 19 H s 254 2.244451 10 C py 459 2.097083 17 O s 99 1.974876 4 C py 141 1.946764 5 C dxy 128 1.924524 5 C py 183 -1.871502 7 C dyz 430 -1.812262 16 N s Vector 398 Occ=0.000000D+00 E= 3.893157D+00 MO Center= -4.0D-01, 2.4D-01, -2.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.493363 10 C s 126 -6.118677 5 C s 223 -5.323094 9 C s 194 4.454921 8 C s 225 4.445278 9 C py 397 -3.345699 15 O s 281 -3.200661 11 C s 196 -3.101834 8 C py 430 2.670050 16 N s 122 2.451195 5 C s Vector 399 Occ=0.000000D+00 E= 3.911460D+00 MO Center= -5.4D-01, 1.1D-01, -2.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.124047 7 C s 126 -9.058877 5 C s 97 8.773917 4 C s 194 6.634327 8 C s 130 -4.679861 5 C s 133 4.279552 5 C pz 397 3.307366 15 O s 426 -2.760493 16 N s 281 -2.655545 11 C s 99 2.555513 4 C py Vector 400 Occ=0.000000D+00 E= 3.923487D+00 MO Center= -4.2D-01, -1.7D-01, -2.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.990526 9 C s 194 -6.574097 8 C s 169 -6.214330 7 C s 126 4.588793 5 C s 225 -4.101390 9 C py 133 -3.315841 5 C pz 253 3.184277 10 C px 397 3.051318 15 O s 252 -2.815313 10 C s 97 -2.659673 4 C s Vector 401 Occ=0.000000D+00 E= 3.946965D+00 MO Center= -7.1D-01, 5.7D-01, -9.9D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.867175 9 C s 195 -2.442530 8 C px 426 -2.229082 16 N s 314 -2.074512 12 N s 201 1.985998 8 C pz 430 1.828054 16 N s 200 -1.703909 8 C py 225 -1.660805 9 C py 488 -1.631374 18 O s 98 1.482850 4 C px Vector 402 Occ=0.000000D+00 E= 3.978712D+00 MO Center= 9.2D-02, 2.0D+00, 4.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 2.044087 8 C s 252 1.642513 10 C s 126 -1.623624 5 C s 223 -1.505062 9 C s 122 1.405535 5 C s 128 -1.157532 5 C py 165 1.152680 7 C s 550 -0.978039 23 H pz 143 0.942096 5 C dyy 269 -0.898276 10 C dyy Vector 403 Occ=0.000000D+00 E= 3.988581D+00 MO Center= -6.1D-01, -6.8D-01, -4.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -10.578565 5 C s 97 9.979383 4 C s 194 9.520244 8 C s 223 -8.971472 9 C s 252 8.391828 10 C s 169 6.748477 7 C s 281 -5.964903 11 C s 225 4.493483 9 C py 130 -3.446770 5 C s 133 3.433890 5 C pz Vector 404 Occ=0.000000D+00 E= 3.998346D+00 MO Center= -6.5D-01, 2.8D-01, -5.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.247906 9 C s 194 -2.905845 8 C s 238 -1.953482 9 C dxy 122 1.837304 5 C s 131 1.790488 5 C px 133 -1.702165 5 C pz 212 -1.698052 8 C dyz 43 -1.607511 2 N s 142 1.591579 5 C dxz 111 1.538929 4 C dxx Vector 405 Occ=0.000000D+00 E= 4.011678D+00 MO Center= -1.2D+00, 5.8D-02, -2.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.254750 11 C s 132 3.355167 5 C py 195 2.911753 8 C px 430 -2.479102 16 N s 128 2.439543 5 C py 98 -2.377105 4 C px 39 -2.062281 2 N s 223 -2.050996 9 C s 426 1.931481 16 N s 97 -1.748573 4 C s Vector 406 Occ=0.000000D+00 E= 4.028805D+00 MO Center= -2.1D-01, 3.0D-01, -3.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.302701 8 C s 223 -5.378065 9 C s 126 -5.033499 5 C s 252 4.293470 10 C s 112 2.765577 4 C dxy 128 -2.694077 5 C py 296 2.494661 11 C dxy 144 -2.292130 5 C dyz 269 -2.199470 10 C dyy 114 -1.919024 4 C dyy Vector 407 Occ=0.000000D+00 E= 4.070218D+00 MO Center= 1.3D-01, -1.7D-01, -3.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 4.551581 9 C py 112 -3.466820 4 C dxy 397 -3.329127 15 O s 169 2.693217 7 C s 196 -2.585046 8 C py 254 2.521209 10 C py 296 -2.237144 11 C dxy 283 1.992096 11 C py 209 -1.979205 8 C dxy 99 -1.908472 4 C py Vector 408 Occ=0.000000D+00 E= 4.082914D+00 MO Center= -5.5D-01, 1.7D-02, -8.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.460903 7 C s 147 -2.677182 6 H s 142 -2.592346 5 C dxz 194 -2.521764 8 C s 296 2.186074 11 C dxy 169 -2.155804 7 C s 269 -2.032854 10 C dyy 129 1.938350 5 C pz 196 1.844015 8 C py 122 1.693291 5 C s Vector 409 Occ=0.000000D+00 E= 4.083862D+00 MO Center= 1.4D-01, -1.0D-01, -5.5D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.466123 11 C s 238 4.235426 9 C dxy 252 -3.746516 10 C s 97 -2.987701 4 C s 254 2.473878 10 C py 267 -2.198459 10 C dxy 484 -2.125271 18 O s 427 -2.027363 16 N px 209 1.816900 8 C dxy 224 -1.650756 9 C px Vector 410 Occ=0.000000D+00 E= 4.114730D+00 MO Center= 1.0D+00, -1.7D+00, 2.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 2.257787 7 C s 126 1.466324 5 C s 43 1.450788 2 N s 267 1.308875 10 C dxy 169 1.134045 7 C s 223 -1.093952 9 C s 130 -1.078329 5 C s 426 -1.046677 16 N s 99 -1.010052 4 C py 196 0.990666 8 C py Vector 411 Occ=0.000000D+00 E= 4.153696D+00 MO Center= 1.9D-01, 2.2D-01, -1.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.415253 9 C s 169 3.946394 7 C s 252 -3.512203 10 C s 194 -3.034158 8 C s 238 2.637015 9 C dxy 133 2.294990 5 C pz 225 -2.164244 9 C py 535 -2.080918 22 H s 241 2.063280 9 C dyz 130 -1.942211 5 C s Vector 412 Occ=0.000000D+00 E= 4.157684D+00 MO Center= -7.7D-01, -7.2D-02, -1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.777063 11 C s 97 -3.807632 4 C s 223 -2.734972 9 C s 128 2.570317 5 C py 194 1.978982 8 C s 98 -1.931885 4 C px 267 1.884049 10 C dxy 144 1.857678 5 C dyz 401 1.602963 15 O s 296 1.474817 11 C dxy Vector 413 Occ=0.000000D+00 E= 4.179515D+00 MO Center= 6.4D-02, -2.4D-01, -3.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 2.833345 8 C s 93 2.565562 4 C s 267 -2.355412 10 C dxy 296 -2.273120 11 C dxy 111 1.789373 4 C dxx 401 -1.770486 15 O s 224 1.700681 9 C px 97 -1.639339 4 C s 254 -1.604124 10 C py 535 -1.519817 22 H s Vector 414 Occ=0.000000D+00 E= 4.220841D+00 MO Center= -2.6D-01, -2.0D-02, -5.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.159274 5 C s 223 -5.613222 9 C s 195 4.670047 8 C px 224 4.466873 9 C px 277 -4.250982 11 C s 194 4.081472 8 C s 269 3.836375 10 C dyy 93 3.467175 4 C s 248 3.469603 10 C s 295 -3.364349 11 C dxx Vector 415 Occ=0.000000D+00 E= 4.235868D+00 MO Center= -6.4D-01, -1.2D-01, -1.3D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.137220 8 C s 535 -2.834775 22 H s 296 -2.777772 11 C dxy 126 -1.933758 5 C s 169 1.927658 7 C s 112 -1.902606 4 C dxy 127 -1.829277 5 C px 298 1.755405 11 C dyy 147 -1.559263 6 H s 115 -1.455733 4 C dyz Vector 416 Occ=0.000000D+00 E= 4.246198D+00 MO Center= -2.1D-01, -1.0D-01, -5.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.380220 11 C s 223 8.401537 9 C s 252 -7.989125 10 C s 277 -4.466988 11 C s 126 -3.830479 5 C s 97 -3.664834 4 C s 98 -3.208298 4 C px 219 -2.836039 9 C s 269 2.848395 10 C dyy 298 -2.704653 11 C dyy Vector 417 Occ=0.000000D+00 E= 4.279153D+00 MO Center= -1.5D-01, -1.1D-01, -8.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.557965 11 C s 223 -2.747249 9 C s 254 2.298300 10 C py 426 -2.124489 16 N s 296 1.711265 11 C dxy 208 -1.578330 8 C dxx 209 1.533545 8 C dxy 455 1.511913 17 O s 266 1.435958 10 C dxx 126 1.428289 5 C s Vector 418 Occ=0.000000D+00 E= 4.288487D+00 MO Center= -1.2D+00, -5.0D-02, -1.9D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.251338 10 C s 126 -3.940627 5 C s 97 3.711007 4 C s 165 -3.187167 7 C s 296 2.469712 11 C dxy 430 -2.348882 16 N s 169 -2.159846 7 C s 196 -2.076619 8 C py 535 1.974864 22 H s 130 1.897735 5 C s Vector 419 Occ=0.000000D+00 E= 4.291783D+00 MO Center= -5.3D-01, 2.1D-02, -1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 4.163952 22 H s 298 -3.271440 11 C dyy 169 3.005987 7 C s 296 2.814982 11 C dxy 209 2.611126 8 C dxy 128 -2.387882 5 C py 277 -2.331530 11 C s 252 2.278533 10 C s 127 -2.210381 5 C px 190 2.204414 8 C s Vector 420 Occ=0.000000D+00 E= 4.314000D+00 MO Center= -5.2D-01, -1.1D-01, -1.2D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.430911 10 C s 194 3.339701 8 C s 281 2.675960 11 C s 169 -2.036158 7 C s 254 1.607249 10 C py 97 -1.558636 4 C s 223 -1.543320 9 C s 535 -1.470570 22 H s 209 1.458838 8 C dxy 283 1.333994 11 C py Vector 421 Occ=0.000000D+00 E= 4.336775D+00 MO Center= -2.4D-01, -2.7D-01, -3.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.123835 4 C s 281 -4.266821 11 C s 282 2.354674 11 C px 426 2.234827 16 N s 252 -1.843125 10 C s 397 -1.810003 15 O s 248 1.705848 10 C s 39 -1.663301 2 N s 98 1.595693 4 C px 209 1.585372 8 C dxy Vector 422 Occ=0.000000D+00 E= 4.355632D+00 MO Center= -6.8D-01, -2.5D-01, -4.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 10.631334 10 C s 126 -8.345077 5 C s 194 8.162809 8 C s 281 -8.132093 11 C s 223 -7.129639 9 C s 97 6.684897 4 C s 99 3.875697 4 C py 196 -3.645258 8 C py 283 -3.644322 11 C py 127 -3.509613 5 C px Vector 423 Occ=0.000000D+00 E= 4.384688D+00 MO Center= 3.2D-01, 1.0D+00, 9.1D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 -4.147486 23 H s 254 3.783549 10 C py 223 -3.364687 9 C s 224 -2.958374 9 C px 252 2.961079 10 C s 401 2.838490 15 O s 225 2.652617 9 C py 282 2.320159 11 C px 128 -2.074737 5 C py 98 1.812656 4 C px Vector 424 Occ=0.000000D+00 E= 4.400722D+00 MO Center= -2.9D-01, 7.3D-01, 8.2D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.103595 8 C s 252 -2.987443 10 C s 128 -2.063291 5 C py 459 -1.693180 17 O s 126 -1.562476 5 C s 266 -1.565607 10 C dxx 240 1.516841 9 C dyy 238 1.376430 9 C dxy 546 1.311610 23 H s 122 1.298414 5 C s Vector 425 Occ=0.000000D+00 E= 4.428302D+00 MO Center= -8.5D-01, 1.2D-01, -1.3D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.115499 5 C s 97 -8.100512 4 C s 281 4.105951 11 C s 99 -4.027664 4 C py 165 3.803048 7 C s 127 3.526433 5 C px 252 -2.818059 10 C s 546 -2.780392 23 H s 169 2.698725 7 C s 194 -2.696132 8 C s Vector 426 Occ=0.000000D+00 E= 4.442247D+00 MO Center= 1.0D-01, 1.1D+00, 2.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.171372 8 C s 223 -5.991812 9 C s 252 4.454396 10 C s 281 -4.386936 11 C s 97 2.950306 4 C s 129 -2.861531 5 C pz 195 2.694521 8 C px 269 2.541195 10 C dyy 296 -2.311733 11 C dxy 224 2.214493 9 C px Vector 427 Occ=0.000000D+00 E= 4.453060D+00 MO Center= -9.2D-01, 7.8D-04, -5.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.238768 8 C s 128 -4.414324 5 C py 97 -4.099470 4 C s 223 -3.981104 9 C s 196 -3.357733 8 C py 238 -2.770082 9 C dxy 225 2.128266 9 C py 488 2.085774 18 O s 224 2.044780 9 C px 431 2.033128 16 N px Vector 428 Occ=0.000000D+00 E= 4.527495D+00 MO Center= -1.3D+00, 2.6D-01, -4.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.532216 5 C s 97 -7.867864 4 C s 194 -5.625315 8 C s 252 -5.557500 10 C s 196 4.981331 8 C py 129 4.824065 5 C pz 99 -4.197125 4 C py 127 3.875165 5 C px 122 -3.662747 5 C s 223 3.192940 9 C s Vector 429 Occ=0.000000D+00 E= 4.537835D+00 MO Center= 2.0D+00, -5.1D-02, 7.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 3.923350 10 C py 224 -3.186651 9 C px 267 -2.955641 10 C dxy 283 2.888061 11 C py 225 2.275040 9 C py 281 2.165830 11 C s 282 1.822863 11 C px 308 1.730443 12 N py 343 -1.679477 13 O s 195 -1.638662 8 C px Vector 430 Occ=0.000000D+00 E= 4.573507D+00 MO Center= -5.3D-01, 2.9D-01, -1.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.961488 8 C s 224 3.826797 9 C px 223 -3.623599 9 C s 254 -3.238991 10 C py 238 -3.156385 9 C dxy 126 -2.760493 5 C s 98 -2.511475 4 C px 195 2.398516 8 C px 128 2.303072 5 C py 283 -2.236538 11 C py Vector 431 Occ=0.000000D+00 E= 4.608514D+00 MO Center= -1.8D-01, -5.5D-01, -1.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.941736 4 C s 282 3.282124 11 C px 252 -3.201856 10 C s 126 3.053794 5 C s 238 2.920891 9 C dxy 98 2.870975 4 C px 254 2.861090 10 C py 281 -2.672080 11 C s 209 2.458841 8 C dxy 430 -2.100264 16 N s Vector 432 Occ=0.000000D+00 E= 4.650923D+00 MO Center= -1.7D-01, -7.4D-01, -7.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 4.000135 4 C dxy 282 3.488625 11 C px 223 -3.398125 9 C s 254 3.382484 10 C py 194 -3.212646 8 C s 397 3.037440 15 O s 238 -2.824133 9 C dxy 296 2.523903 11 C dxy 269 -2.477932 10 C dyy 97 2.299175 4 C s Vector 433 Occ=0.000000D+00 E= 4.718687D+00 MO Center= -3.1D-01, -2.0D-02, -3.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.948446 5 C s 281 6.919492 11 C s 252 -5.325835 10 C s 194 -5.148591 8 C s 296 -4.715847 11 C dxy 97 -3.771914 4 C s 209 3.524719 8 C dxy 225 -3.295154 9 C py 122 -3.075050 5 C s 269 3.064925 10 C dyy Vector 434 Occ=0.000000D+00 E= 4.825004D+00 MO Center= -9.9D-01, -6.3D-01, -8.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.782012 5 C s 97 -3.554007 4 C s 194 -3.439790 8 C s 122 -2.789937 5 C s 223 2.750522 9 C s 238 2.650969 9 C dxy 269 2.564062 10 C dyy 281 2.555791 11 C s 209 2.480418 8 C dxy 252 -2.453660 10 C s Vector 435 Occ=0.000000D+00 E= 4.839340D+00 MO Center= 1.1D+00, 1.1D-01, 2.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 3.865347 22 H s 266 2.890998 10 C dxx 298 -2.799868 11 C dyy 126 2.750848 5 C s 296 2.683369 11 C dxy 281 -2.534306 11 C s 426 -2.055092 16 N s 248 1.953047 10 C s 268 1.934429 10 C dxz 430 1.783558 16 N s Vector 436 Occ=0.000000D+00 E= 4.883241D+00 MO Center= -1.0D+00, -1.6D-01, -2.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.665349 5 C s 426 -2.641283 16 N s 296 -2.508393 11 C dxy 97 -2.399005 4 C s 535 -2.401753 22 H s 39 2.110554 2 N s 114 -2.048002 4 C dyy 281 2.043668 11 C s 112 -2.011739 4 C dxy 252 -1.962973 10 C s Vector 437 Occ=0.000000D+00 E= 4.907102D+00 MO Center= 6.4D-01, -6.4D-02, 1.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 3.595156 12 N s 426 -3.146997 16 N s 39 -1.951021 2 N s 281 -1.797005 11 C s 126 1.738317 5 C s 97 1.712700 4 C s 196 1.651424 8 C py 112 1.374000 4 C dxy 194 1.303982 8 C s 223 -1.310500 9 C s Vector 438 Occ=0.000000D+00 E= 4.992767D+00 MO Center= -1.1D+00, -2.0D+00, -4.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.704114 5 C s 194 -1.585881 8 C s 169 -1.326969 7 C s 49 -1.248677 2 N dxz 55 1.180960 2 N dxz 115 0.987920 4 C dyz 252 -0.906271 10 C s 147 -0.813453 6 H s 129 0.784445 5 C pz 165 -0.783824 7 C s Vector 439 Occ=0.000000D+00 E= 5.004628D+00 MO Center= -7.6D-01, 1.4D+00, 7.2D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.746342 4 C s 126 -2.258876 5 C s 252 2.072774 10 C s 223 -2.019175 9 C s 426 1.845194 16 N s 225 1.820241 9 C py 253 -1.612899 10 C px 196 -1.381915 8 C py 39 -1.320965 2 N s 169 1.268072 7 C s Vector 440 Occ=0.000000D+00 E= 5.018495D+00 MO Center= -9.5D-01, -1.9D+00, -4.6D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.582993 2 N dyz 97 -1.536998 4 C s 57 -1.452933 2 N dyz 194 -1.267934 8 C s 310 -0.969138 12 N s 113 -0.876970 4 C dxz 126 0.829704 5 C s 525 -0.765216 21 H s 54 0.735613 2 N dxy 253 0.730662 10 C px Vector 441 Occ=0.000000D+00 E= 5.023633D+00 MO Center= 1.8D+00, 5.5D-02, 6.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.211899 11 C s 310 -3.518931 12 N s 97 -3.308113 4 C s 98 -2.936518 4 C px 253 2.895409 10 C px 282 -2.697948 11 C px 223 2.307563 9 C s 169 -1.756588 7 C s 224 -1.576437 9 C px 195 -1.518373 8 C px Vector 442 Occ=0.000000D+00 E= 5.040141D+00 MO Center= -7.0D-01, 1.1D+00, 7.5D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.728027 9 C s 194 -1.628839 8 C s 254 -1.548287 10 C py 438 -1.343789 16 N dyz 444 1.253558 16 N dyz 310 -1.145925 12 N s 225 -0.975193 9 C py 282 -0.976721 11 C px 253 0.892836 10 C px 126 0.766762 5 C s Vector 443 Occ=0.000000D+00 E= 5.050847D+00 MO Center= 1.8D+00, 3.3D-01, 7.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 -4.091342 10 C py 223 3.940478 9 C s 281 -3.840816 11 C s 283 -2.060974 11 C py 224 1.552357 9 C px 99 1.462696 4 C py 97 1.340365 4 C s 282 -1.250256 11 C px 225 -1.170447 9 C py 326 -1.050353 12 N dxz Vector 444 Occ=0.000000D+00 E= 5.120608D+00 MO Center= 1.6D+00, -4.3D-01, 5.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.929381 11 C s 343 -2.124409 13 O s 39 -2.105140 2 N s 126 2.079218 5 C s 112 -2.030681 4 C dxy 223 -1.964047 9 C s 296 -1.818084 11 C dxy 372 1.546056 14 O s 430 -1.521072 16 N s 316 1.488862 12 N py Vector 445 Occ=0.000000D+00 E= 5.135240D+00 MO Center= 5.2D-01, 7.2D-01, 5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.614829 9 C s 126 1.635726 5 C s 296 -1.580792 11 C dxy 195 -1.553358 8 C px 112 -1.350090 4 C dxy 372 -1.313666 14 O s 316 -1.274880 12 N py 39 -1.222827 2 N s 224 -1.205162 9 C px 426 -1.107581 16 N s Vector 446 Occ=0.000000D+00 E= 5.136888D+00 MO Center= 2.0D-01, 7.0D-01, 4.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 2.560687 11 C dxy 126 -2.533064 5 C s 39 2.343757 2 N s 281 -2.203430 11 C s 112 2.062466 4 C dxy 535 1.606807 22 H s 223 -1.500776 9 C s 43 1.434764 2 N s 99 1.353865 4 C py 122 1.335229 5 C s Vector 447 Occ=0.000000D+00 E= 5.149504D+00 MO Center= 6.4D-02, -2.2D+00, 3.8D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 1.381290 5 C pz 281 -1.295292 11 C s 9 1.208005 1 O pz 169 1.181673 7 C s 254 -1.116397 10 C py 194 1.017667 8 C s 5 -0.973221 1 O pz 130 -0.943108 5 C s 229 -0.917913 9 C py 131 -0.901518 5 C px Vector 448 Occ=0.000000D+00 E= 5.157404D+00 MO Center= 1.3D+00, 6.5D-02, 4.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 -2.077270 12 N py 281 -1.968165 11 C s 169 1.929108 7 C s 343 1.589495 13 O s 372 -1.537553 14 O s 257 1.434502 10 C px 39 1.383943 2 N s 102 1.320412 4 C px 296 1.312283 11 C dxy 130 -1.269794 5 C s Vector 449 Occ=0.000000D+00 E= 5.164556D+00 MO Center= -1.9D+00, -8.5D-01, -7.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -1.248164 16 N s 103 1.223561 4 C py 459 1.217109 17 O s 128 1.160676 5 C py 67 1.043371 3 O pz 126 1.030522 5 C s 431 -1.017703 16 N px 200 0.975801 8 C py 287 -0.883768 11 C py 112 -0.840903 4 C dxy Vector 450 Occ=0.000000D+00 E= 5.174912D+00 MO Center= -7.2D-01, 8.2D-01, -1.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.433921 5 C s 169 1.428008 7 C s 194 1.422150 8 C s 426 -1.409070 16 N s 257 1.355974 10 C px 343 1.312616 13 O s 44 -1.297891 2 N px 72 -1.248368 3 O s 238 1.162794 9 C dxy 128 -1.120078 5 C py Vector 451 Occ=0.000000D+00 E= 5.179431D+00 MO Center= 8.7D-01, -2.9D-01, 3.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 2.739456 10 C px 426 2.365236 16 N s 314 -2.298379 12 N s 39 -2.117075 2 N s 238 -1.905193 9 C dxy 223 -1.846823 9 C s 286 -1.805403 11 C px 97 1.725930 4 C s 102 1.709612 4 C px 250 -1.597978 10 C py Vector 452 Occ=0.000000D+00 E= 5.183540D+00 MO Center= 7.0D-01, -7.2D-01, 4.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.618261 5 C s 426 -1.980675 16 N s 310 1.515169 12 N s 253 -1.395159 10 C px 282 1.395890 11 C px 314 -1.359740 12 N s 122 -1.258140 5 C s 238 1.257762 9 C dxy 43 -1.240474 2 N s 257 1.235358 10 C px Vector 453 Occ=0.000000D+00 E= 5.188568D+00 MO Center= -3.7D-01, 6.8D-01, 9.9D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 2.505147 10 C s 126 -2.160759 5 C s 97 2.116223 4 C s 165 1.932396 7 C s 223 -1.713992 9 C s 281 -1.721270 11 C s 426 1.473836 16 N s 201 -1.357490 8 C pz 39 -1.210902 2 N s 225 1.206403 9 C py Vector 454 Occ=0.000000D+00 E= 5.198817D+00 MO Center= 2.5D-02, -1.1D-01, -2.6D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.438504 10 C px 314 -2.754031 12 N s 44 -2.383356 2 N px 169 -2.304769 7 C s 194 2.286604 8 C s 72 -2.239822 3 O s 228 -2.186562 9 C px 286 -2.079237 11 C px 431 -1.955998 16 N px 259 1.705125 10 C pz Vector 455 Occ=0.000000D+00 E= 5.208414D+00 MO Center= 3.9D-01, -2.1D-01, -4.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.111524 12 N s 430 2.531205 16 N s 224 -1.951258 9 C px 126 -1.908055 5 C s 253 1.908849 10 C px 372 -1.865121 14 O s 72 -1.844725 3 O s 195 -1.745277 8 C px 296 1.725735 11 C dxy 130 -1.694566 5 C s Vector 456 Occ=0.000000D+00 E= 5.221009D+00 MO Center= -1.2D+00, -2.0D-01, -1.3D+00, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.657129 2 N s 430 -3.257693 16 N s 72 -3.104728 3 O s 132 2.558267 5 C py 44 -2.260479 2 N px 488 2.211855 18 O s 112 1.952961 4 C dxy 296 1.935283 11 C dxy 194 1.803968 8 C s 102 1.778699 4 C px Vector 457 Occ=0.000000D+00 E= 5.228630D+00 MO Center= 1.1D+00, -5.0D-01, 1.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.390147 5 C s 314 2.986882 12 N s 169 -2.904108 7 C s 253 2.638406 10 C px 257 -2.589818 10 C px 430 -2.572445 16 N s 194 -2.223935 8 C s 343 -2.194872 13 O s 72 1.914876 3 O s 97 -1.878721 4 C s Vector 458 Occ=0.000000D+00 E= 5.234610D+00 MO Center= -7.6D-01, -1.4D+00, -9.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.078267 1 O s 430 -3.706196 16 N s 169 -3.425391 7 C s 43 -3.036106 2 N s 45 2.583654 2 N py 44 -2.276861 2 N px 39 2.212244 2 N s 132 1.982854 5 C py 130 1.790777 5 C s 72 -1.747068 3 O s Vector 459 Occ=0.000000D+00 E= 5.252038D+00 MO Center= -6.7D-01, 2.1D+00, 2.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 5.060003 17 O s 430 -3.946917 16 N s 432 -3.245277 16 N py 314 2.946066 12 N s 195 2.843308 8 C px 224 2.846815 9 C px 194 2.539459 8 C s 200 2.237236 8 C py 254 -1.975935 10 C py 431 -1.802597 16 N px Vector 460 Occ=0.000000D+00 E= 5.273534D+00 MO Center= -1.8D+00, 1.3D+00, -6.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 4.889729 16 N s 488 -4.748126 18 O s 431 -3.436072 16 N px 132 -2.620140 5 C py 43 -2.435593 2 N s 199 2.079169 8 C px 72 2.064030 3 O s 228 -1.549095 9 C px 131 1.487021 5 C px 44 1.357554 2 N px Vector 461 Occ=0.000000D+00 E= 5.286049D+00 MO Center= -5.7D-01, -1.2D+00, -5.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.625519 2 N s 310 3.105801 12 N s 72 -3.055582 3 O s 223 -2.887757 9 C s 314 -2.682687 12 N s 426 1.839739 16 N s 103 1.717630 4 C py 253 -1.709713 10 C px 195 1.648130 8 C px 44 -1.554340 2 N px Vector 462 Occ=0.000000D+00 E= 5.330855D+00 MO Center= 6.5D-01, -6.1D-01, 2.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.252224 5 C s 310 -4.611214 12 N s 39 -3.849982 2 N s 314 3.474051 12 N s 43 2.849230 2 N s 130 -2.821477 5 C s 122 -2.618999 5 C s 281 2.613353 11 C s 72 -2.219028 3 O s 169 2.109289 7 C s Vector 463 Occ=0.000000D+00 E= 5.482557D+00 MO Center= 1.1D+00, -5.5D-01, 3.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.979367 2 N s 310 -3.041149 12 N s 267 2.564154 10 C dxy 194 -2.341957 8 C s 99 2.146218 4 C py 314 2.133251 12 N s 426 2.143769 16 N s 325 1.975427 12 N dxy 35 -1.511324 2 N s 93 -1.506195 4 C s Vector 464 Occ=0.000000D+00 E= 5.518766D+00 MO Center= 7.9D-01, -1.6D-01, 5.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 5.603318 16 N s 126 -4.193704 5 C s 39 3.774864 2 N s 325 -2.348063 12 N dxy 196 -2.237561 8 C py 310 -1.951042 12 N s 267 -1.771872 10 C dxy 430 -1.583292 16 N s 277 1.562434 11 C s 99 1.491285 4 C py Vector 465 Occ=0.000000D+00 E= 5.524209D+00 MO Center= -7.5D-01, 3.8D-01, -6.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 9.677645 16 N s 39 -6.842756 2 N s 223 -5.631446 9 C s 196 -4.055095 8 C py 225 3.593592 9 C py 99 -2.927920 4 C py 254 2.839355 10 C py 281 2.851657 11 C s 430 -2.493481 16 N s 195 2.478634 8 C px Vector 466 Occ=0.000000D+00 E= 5.591425D+00 MO Center= 2.7D+00, -3.4D-02, 9.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.719680 12 N s 253 -4.038776 10 C px 311 -3.075438 12 N px 194 2.923982 8 C s 248 -2.934379 10 C s 223 -2.661271 9 C s 281 -2.668917 11 C s 426 -2.604295 16 N s 252 2.450832 10 C s 126 -2.082305 5 C s Vector 467 Occ=0.000000D+00 E= 5.624355D+00 MO Center= -1.2D+00, -2.8D-02, -1.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.220967 7 C s 430 2.232707 16 N s 441 -2.180185 16 N dxy 196 -2.040092 8 C py 54 1.973816 2 N dxy 209 1.963551 8 C dxy 126 -1.726941 5 C s 112 -1.618337 4 C dxy 130 -1.595533 5 C s 99 1.547108 4 C py Vector 468 Occ=0.000000D+00 E= 5.648987D+00 MO Center= -1.4D+00, -3.1D-01, -3.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.713594 2 N dxy 441 2.433748 16 N dxy 223 2.348770 9 C s 195 -2.231378 8 C px 430 -2.087058 16 N s 196 1.977866 8 C py 99 1.960516 4 C py 428 1.853105 16 N py 41 1.649226 2 N py 98 1.368766 4 C px Vector 469 Occ=0.000000D+00 E= 5.696793D+00 MO Center= -6.6D-01, -1.1D-01, -1.1D-03, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.391742 4 C dxy 209 2.721298 8 C dxy 267 2.408934 10 C dxy 97 -2.283673 4 C s 296 1.949204 11 C dxy 56 -1.761445 2 N dyy 443 1.752921 16 N dyy 281 1.607025 11 C s 212 1.586069 8 C dyz 115 1.567966 4 C dyz Vector 470 Occ=0.000000D+00 E= 5.788647D+00 MO Center= -1.3D+00, -3.3D-01, -2.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.543166 5 C s 122 -3.530915 5 C s 112 -3.490977 4 C dxy 194 -3.364841 8 C s 296 -2.606471 11 C dxy 252 -2.458457 10 C s 196 2.437814 8 C py 97 -2.326778 4 C s 238 2.172300 9 C dxy 145 -2.128130 5 C dzz Vector 471 Occ=0.000000D+00 E= 5.977729D+00 MO Center= 8.5D-01, 2.2D+00, 7.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.664328 10 C s 225 3.985405 9 C py 196 -3.655464 8 C py 126 -3.111915 5 C s 426 2.686334 16 N s 401 -2.101340 15 O s 223 -2.071423 9 C s 281 -1.891567 11 C s 546 1.865163 23 H s 394 -1.841210 15 O px Vector 472 Occ=0.000000D+00 E= 6.226635D+00 MO Center= 1.4D-02, 2.2D+00, 5.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.704593 8 C s 252 2.313939 10 C s 238 -2.292536 9 C dxy 224 2.010397 9 C px 223 -1.871003 9 C s 426 1.686553 16 N s 196 -1.644963 8 C py 195 1.475694 8 C px 395 -1.457009 15 O py 221 -1.448855 9 C py Vector 473 Occ=0.000000D+00 E= 6.304794D+00 MO Center= 2.6D+00, 6.2D-02, 1.0D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 2.504895 12 N s 306 -1.730010 12 N s 327 -1.502796 12 N dyy 314 -1.283099 12 N s 307 -1.116772 12 N px 329 -1.056503 12 N dzz 328 0.961558 12 N dyz 366 0.965433 14 O py 367 -0.953427 14 O pz 336 -0.925984 13 O px Vector 474 Occ=0.000000D+00 E= 6.327700D+00 MO Center= -5.1D-02, 2.0D+00, 4.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 3.022367 8 C dxy 252 -2.991761 10 C s 238 2.871747 9 C dxy 281 2.329485 11 C s 223 2.176396 9 C s 194 -1.997130 8 C s 430 -1.703464 16 N s 126 1.658920 5 C s 237 -1.607030 9 C dxx 97 -1.573605 4 C s Vector 475 Occ=0.000000D+00 E= 6.383657D+00 MO Center= -1.2D+00, -2.6D+00, -4.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.036544 2 N s 43 -1.926189 2 N s 112 -1.879026 4 C dxy 53 -1.669595 2 N dxx 65 1.509640 3 O px 111 1.488130 4 C dxx 54 1.466047 2 N dxy 35 -1.408685 2 N s 113 1.377300 4 C dxz 37 1.366500 2 N py Vector 476 Occ=0.000000D+00 E= 6.488123D+00 MO Center= -1.8D+00, 1.8D+00, -1.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.922090 16 N px 481 1.815793 18 O px 488 1.540876 18 O s 440 -1.449764 16 N dxx 498 1.411271 18 O dxx 223 1.202289 9 C s 459 -1.113319 17 O s 196 -1.031513 8 C py 427 1.002820 16 N px 477 -0.962785 18 O px Vector 477 Occ=0.000000D+00 E= 6.505813D+00 MO Center= 2.7D+00, -3.7D-02, 9.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 1.821415 12 N py 325 1.662774 12 N dxy 309 -1.366385 12 N pz 372 1.252897 14 O s 343 -1.220923 13 O s 386 -1.180642 14 O dyz 354 -1.119464 13 O dxy 337 1.071855 13 O py 366 1.018193 14 O py 312 0.978703 12 N py Vector 478 Occ=0.000000D+00 E= 6.515233D+00 MO Center= -1.0D+00, -2.7D+00, -3.8D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.842883 2 N px 126 -1.732256 5 C s 98 -1.589469 4 C px 14 -1.343939 1 O s 40 1.287350 2 N px 8 -1.243955 1 O py 54 -1.250128 2 N dxy 65 1.249302 3 O px 72 1.152678 3 O s 37 -1.133479 2 N py Vector 479 Occ=0.000000D+00 E= 6.863461D+00 MO Center= -7.4D-01, -3.5D+00, -2.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.169782 1 O dxz 22 0.820235 1 O dyz 26 -0.570486 1 O dxz 80 -0.559051 3 O dyz 18 -0.548872 1 O dxx 23 0.510929 1 O dzz 223 0.502670 9 C s 28 -0.410362 1 O dyz 169 -0.405421 7 C s 426 -0.355639 16 N s Vector 480 Occ=0.000000D+00 E= 6.869319D+00 MO Center= 3.2D+00, -2.9D-01, 1.3D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.192858 11 C s 97 -1.056281 4 C s 194 -1.053834 8 C s 310 -1.029675 12 N s 223 0.930357 9 C s 378 -0.916622 14 O dxz 224 -0.905122 9 C px 253 0.879642 10 C px 282 -0.828440 11 C px 98 -0.756146 4 C px Vector 481 Occ=0.000000D+00 E= 6.875506D+00 MO Center= -6.5D-01, 2.8D+00, 4.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.217365 17 O dxz 169 -0.693263 7 C s 407 0.684565 15 O dxz 471 -0.606331 17 O dxz 467 -0.572772 17 O dyz 281 0.526991 11 C s 409 -0.509795 15 O dyz 194 -0.457606 8 C s 496 0.426428 18 O dyz 463 -0.411152 17 O dxx Vector 482 Occ=0.000000D+00 E= 6.897492D+00 MO Center= -2.0D+00, -1.1D+00, -5.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.283165 3 O dyz 128 0.715817 5 C py 496 0.684662 18 O dyz 86 -0.659742 3 O dyz 22 0.539754 1 O dyz 194 -0.506602 8 C s 77 -0.489725 3 O dxy 98 -0.457169 4 C px 97 0.454368 4 C s 200 0.437088 8 C py Vector 483 Occ=0.000000D+00 E= 6.903540D+00 MO Center= -1.4D+00, 3.8D-01, -2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.174345 4 C s 169 -1.110809 7 C s 496 0.965011 18 O dyz 80 -0.929435 3 O dyz 223 -0.889841 9 C s 281 -0.876284 11 C s 148 -0.671788 6 H s 126 -0.651734 5 C s 131 -0.627873 5 C px 130 0.620212 5 C s Vector 484 Occ=0.000000D+00 E= 6.906534D+00 MO Center= 2.4D+00, 1.4D-01, 8.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 1.301375 10 C s 254 -1.105135 10 C py 224 1.028976 9 C px 546 1.008499 23 H s 194 0.992404 8 C s 281 -0.862981 11 C s 195 0.833874 8 C px 401 -0.836022 15 O s 314 -0.790338 12 N s 349 -0.763032 13 O dxz Vector 485 Occ=0.000000D+00 E= 6.935566D+00 MO Center= 3.1D+00, -3.5D-02, 9.8D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.963670 11 C s 97 -1.527960 4 C s 223 -1.331373 9 C s 312 -1.184213 12 N py 195 1.099090 8 C px 98 -0.980524 4 C px 254 0.982337 10 C py 194 0.923189 8 C s 351 -0.910334 13 O dyz 368 -0.899329 14 O s Vector 486 Occ=0.000000D+00 E= 6.947573D+00 MO Center= 3.1D+00, -2.9D-01, 1.3D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.410221 12 N s 126 -1.997772 5 C s 253 -1.896609 10 C px 310 1.737326 12 N s 372 -1.023990 14 O s 43 0.918864 2 N s 311 -0.874007 12 N px 165 0.851856 7 C s 225 0.847479 9 C py 349 -0.850638 13 O dxz Vector 487 Occ=0.000000D+00 E= 6.978279D+00 MO Center= -4.9D-01, -3.2D+00, -1.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.807468 2 N s 281 2.632125 11 C s 252 -1.943651 10 C s 97 -1.712110 4 C s 126 -1.604085 5 C s 169 1.337032 7 C s 253 1.326455 10 C px 194 -1.303295 8 C s 254 1.045827 10 C py 20 -0.998703 1 O dxz Vector 488 Occ=0.000000D+00 E= 7.023528D+00 MO Center= -2.1D+00, 2.2D+00, -1.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -2.285754 16 N s 223 2.193980 9 C s 165 -1.902323 7 C s 128 1.714209 5 C py 195 -1.498257 8 C px 169 -1.464911 7 C s 99 1.432135 4 C py 98 -1.344947 4 C px 426 -1.339707 16 N s 225 -1.099787 9 C py Vector 489 Occ=0.000000D+00 E= 7.036734D+00 MO Center= -1.7D+00, -2.5D+00, -7.1D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.965655 11 C s 165 -1.907599 7 C s 128 -1.702976 5 C py 43 -1.619669 2 N s 196 -1.598254 8 C py 169 -1.573275 7 C s 98 -1.555383 4 C px 129 -1.334564 5 C pz 41 -1.236989 2 N py 10 -1.114025 1 O s Vector 490 Occ=0.000000D+00 E= 7.043145D+00 MO Center= -1.7D+00, 2.4D+00, 5.1D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.904305 5 C py 169 -1.483688 7 C s 223 1.324897 9 C s 430 -1.249968 16 N s 99 1.202963 4 C py 194 -1.090506 8 C s 496 1.039829 18 O dyz 98 -0.980115 4 C px 225 -0.941459 9 C py 281 0.902918 11 C s Vector 491 Occ=0.000000D+00 E= 7.056624D+00 MO Center= -1.1D+00, -2.9D+00, -4.9D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.101444 1 O dyz 128 -1.095000 5 C py 169 -0.790564 7 C s 78 -0.758770 3 O dxz 28 -0.754001 1 O dyz 196 -0.702179 8 C py 194 0.644651 8 C s 81 -0.609016 3 O dzz 84 0.588002 3 O dxz 80 -0.571844 3 O dyz Vector 492 Occ=0.000000D+00 E= 7.065360D+00 MO Center= 2.8D+00, -2.9D-01, 1.0D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.467009 11 C s 224 -1.188591 9 C px 98 -1.158084 4 C px 126 -1.077764 5 C s 195 -1.066739 8 C px 97 -0.934044 4 C s 282 -0.907289 11 C px 349 0.887131 13 O dxz 252 0.822697 10 C s 377 -0.764859 14 O dxy Vector 493 Occ=0.000000D+00 E= 7.076484D+00 MO Center= -1.1D+00, 2.5D+00, 2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 467 0.980073 17 O dyz 494 -0.892952 18 O dxz 223 -0.816167 9 C s 169 0.785994 7 C s 409 -0.670542 15 O dyz 473 -0.642771 17 O dyz 165 0.603626 7 C s 500 0.576676 18 O dxz 197 0.561659 8 C pz 429 -0.547006 16 N pz Vector 494 Occ=0.000000D+00 E= 7.092533D+00 MO Center= -1.2D+00, -2.6D+00, -4.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.992834 3 O dxz 169 -0.922556 7 C s 22 0.857973 1 O dyz 84 -0.673700 3 O dxz 20 -0.653057 1 O dxz 100 -0.629010 4 C pz 165 -0.629391 7 C s 28 -0.578018 1 O dyz 42 0.573740 2 N pz 133 -0.522074 5 C pz Vector 495 Occ=0.000000D+00 E= 7.101601D+00 MO Center= 2.2D+00, 5.8D-01, 9.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 2.242741 10 C py 223 -2.009448 9 C s 281 1.774133 11 C s 225 1.143894 9 C py 224 -1.010528 9 C px 196 -0.847383 8 C py 283 0.770822 11 C py 312 -0.707150 12 N py 126 -0.668539 5 C s 128 -0.644651 5 C py Vector 496 Occ=0.000000D+00 E= 7.106005D+00 MO Center= 7.5D-01, 1.6D+00, 7.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.621716 11 C s 126 -1.197581 5 C s 409 -1.120789 15 O dyz 169 -0.916363 7 C s 415 0.807205 15 O dyz 194 0.724660 8 C s 406 0.675903 15 O dxy 43 -0.669275 2 N s 133 -0.625066 5 C pz 130 0.614392 5 C s Vector 497 Occ=0.000000D+00 E= 7.112473D+00 MO Center= 3.8D-01, 1.8D+00, 6.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.857632 9 C s 254 -1.214283 10 C py 407 0.883202 15 O dxz 281 -0.856959 11 C s 225 -0.805896 9 C py 465 -0.691297 17 O dxz 494 0.687606 18 O dxz 413 -0.609729 15 O dxz 409 -0.545588 15 O dyz 500 -0.528164 18 O dxz Vector 498 Occ=0.000000D+00 E= 7.175336D+00 MO Center= 2.6D+00, -5.7D-01, 9.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.604341 9 C s 281 -2.555767 11 C s 254 -2.119623 10 C py 351 -0.890315 13 O dyz 225 -0.821617 9 C py 283 -0.824990 11 C py 97 0.727356 4 C s 377 -0.730463 14 O dxy 378 0.695774 14 O dxz 313 0.663582 12 N pz Vector 499 Occ=0.000000D+00 E= 7.190196D+00 MO Center= -8.0D-01, -2.7D+00, -3.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.646602 11 C s 254 1.786324 10 C py 283 1.536658 11 C py 128 -1.454880 5 C py 97 -1.440210 4 C s 252 -1.441535 10 C s 126 1.254636 5 C s 77 1.181722 3 O dxy 99 -1.186752 4 C py 196 -1.028006 8 C py Vector 500 Occ=0.000000D+00 E= 7.202912D+00 MO Center= -1.6D+00, 2.5D+00, 6.8D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.982715 8 C s 281 -1.471810 11 C s 493 1.288416 18 O dxy 464 -1.110906 17 O dxy 224 1.100277 9 C px 223 -1.029879 9 C s 128 -0.980770 5 C py 499 -0.959123 18 O dxy 470 0.858151 17 O dxy 253 -0.851783 10 C px Vector 501 Occ=0.000000D+00 E= 7.261327D+00 MO Center= -5.4D-01, 2.4D+00, 4.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.221200 16 N s 455 -1.786935 17 O s 223 -1.273365 9 C s 195 1.186127 8 C px 238 1.086244 9 C dxy 126 0.900680 5 C s 43 0.812522 2 N s 209 0.757255 8 C dxy 474 0.754309 17 O dzz 194 0.742585 8 C s Vector 502 Occ=0.000000D+00 E= 7.274441D+00 MO Center= 2.7D+00, 3.2D-01, 1.1D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 1.895191 12 N s 311 -1.802026 12 N px 253 -1.513933 10 C px 426 -1.109203 16 N s 223 -1.073048 9 C s 266 -0.930384 10 C dxx 378 0.932630 14 O dxz 169 0.889910 7 C s 281 -0.877085 11 C s 384 -0.866631 14 O dxz Vector 503 Occ=0.000000D+00 E= 7.336273D+00 MO Center= -1.2D+00, -2.3D+00, -3.7D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.511529 2 N s 99 2.973733 4 C py 43 2.519432 2 N s 223 2.513893 9 C s 41 2.289677 2 N py 97 -1.956485 4 C s 310 -1.518240 12 N s 253 1.348439 10 C px 430 1.320003 16 N s 254 -1.310277 10 C py Vector 504 Occ=0.000000D+00 E= 7.356997D+00 MO Center= -9.7D-01, 1.8D+00, 2.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 3.596524 16 N s 426 3.287145 16 N s 194 -2.538892 8 C s 397 2.498457 15 O s 195 2.288233 8 C px 281 2.224823 11 C s 428 -2.056184 16 N py 39 -1.858772 2 N s 252 -1.759261 10 C s 196 -1.438437 8 C py Vector 505 Occ=0.000000D+00 E= 7.489716D+00 MO Center= 9.6D-01, 1.6D+00, 8.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 7.889794 15 O s 225 -4.992183 9 C py 252 -4.736909 10 C s 426 -4.521072 16 N s 196 3.782282 8 C py 126 3.470008 5 C s 223 3.088507 9 C s 219 -2.580885 9 C s 398 -2.330952 15 O px 240 -2.199693 9 C dyy Vector 506 Occ=0.000000D+00 E= 7.492374D+00 MO Center= 2.6D+00, 6.4D-01, 8.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 4.190345 15 O s 339 3.825346 13 O s 368 -2.910819 14 O s 252 -2.636272 10 C s 225 -2.448958 9 C py 312 -2.204681 12 N py 426 -1.965418 16 N s 223 1.834793 9 C s 313 1.806885 12 N pz 196 1.458244 8 C py Vector 507 Occ=0.000000D+00 E= 7.519890D+00 MO Center= -7.9D-01, 2.0D+00, 2.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -2.640004 16 N s 484 -2.621969 18 O s 397 2.498409 15 O s 455 -2.409919 17 O s 223 2.213032 9 C s 126 2.178903 5 C s 281 2.025854 11 C s 225 -1.814667 9 C py 196 1.742541 8 C py 428 1.692077 16 N py Vector 508 Occ=0.000000D+00 E= 7.525425D+00 MO Center= 1.2D+00, -1.3D+00, 5.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 2.676611 12 N s 368 2.594907 14 O s 43 2.505777 2 N s 10 2.441869 1 O s 397 -2.445599 15 O s 281 -2.291260 11 C s 253 -2.169029 10 C px 339 1.939347 13 O s 311 -1.890566 12 N px 225 1.691740 9 C py Vector 509 Occ=0.000000D+00 E= 7.532582D+00 MO Center= 3.7D-01, -1.5D+00, 2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.659598 2 N s 68 2.636754 3 O s 314 -2.575539 12 N s 368 -2.431444 14 O s 253 1.965798 10 C px 10 1.940975 1 O s 311 1.798056 12 N px 339 -1.746055 13 O s 194 -1.570972 8 C s 224 -1.536338 9 C px Vector 510 Occ=0.000000D+00 E= 7.565501D+00 MO Center= -1.2D+00, -2.6D-01, -1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.773569 1 O s 68 -3.648758 3 O s 455 -3.476858 17 O s 223 3.215103 9 C s 40 -3.028391 2 N px 195 -3.034957 8 C px 98 2.980141 4 C px 484 2.955999 18 O s 427 2.517672 16 N px 281 -2.346576 11 C s Vector 511 Occ=0.000000D+00 E= 7.580023D+00 MO Center= -1.5D+00, 2.8D-02, -1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.586081 5 C s 484 -3.973104 18 O s 455 3.832539 17 O s 281 -3.710452 11 C s 10 3.671300 1 O s 98 3.686333 4 C px 68 -3.595458 3 O s 427 -3.560231 16 N px 195 3.379303 8 C px 40 -3.325351 2 N px Vector 512 Occ=0.000000D+00 E= 7.657586D+00 MO Center= 1.6D-01, 2.5D+00, 6.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.625031 8 C s 223 -2.932487 9 C s 484 -2.758897 18 O s 430 -2.461441 16 N s 224 2.360546 9 C px 427 -2.234276 16 N px 126 2.182155 5 C s 545 -2.027389 23 H s 399 1.987217 15 O py 238 1.786557 9 C dxy Vector 513 Occ=0.000000D+00 E= 7.678419D+00 MO Center= 6.5D-01, 2.4D+00, 7.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 2.850952 9 C px 195 2.655533 8 C px 401 -2.504250 15 O s 430 2.242985 16 N s 412 -2.183147 15 O dxy 399 2.035223 15 O py 223 -1.865762 9 C s 551 -1.806637 23 H px 406 1.626238 15 O dxy 545 -1.569383 23 H s Vector 514 Occ=0.000000D+00 E= 8.759535D+00 MO Center= 7.5D-01, -3.7D-01, 2.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.199929 11 C s 248 3.667173 10 C s 252 3.483526 10 C s 314 -3.376369 12 N s 219 3.117427 9 C s 97 3.050050 4 C s 223 2.468968 9 C s 281 2.416578 11 C s 169 2.185746 7 C s 93 2.044369 4 C s Vector 515 Occ=0.000000D+00 E= 8.811168D+00 MO Center= 1.7D-01, 1.4D-01, 1.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.011729 9 C s 194 3.807337 8 C s 223 3.398559 9 C s 97 -3.267684 4 C s 277 -3.032136 11 C s 190 2.906089 8 C s 93 -2.784014 4 C s 43 2.310861 2 N s 430 -2.262726 16 N s 281 -2.230552 11 C s Vector 516 Occ=0.000000D+00 E= 8.943312D+00 MO Center= -2.9D-01, 3.0D-02, -6.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.435594 7 C s 252 4.744311 10 C s 194 -4.097691 8 C s 169 3.313245 7 C s 97 -3.149554 4 C s 161 3.139149 7 C s 190 -3.111507 8 C s 248 3.099889 10 C s 430 3.106371 16 N s 43 2.730760 2 N s Vector 517 Occ=0.000000D+00 E= 8.979263D+00 MO Center= -7.7D-01, -4.8D-02, -1.3D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.952116 7 C s 169 5.840150 7 C s 126 -5.776152 5 C s 161 3.910002 7 C s 252 -3.339340 10 C s 194 2.763837 8 C s 130 -2.505091 5 C s 97 2.389103 4 C s 182 -2.344206 7 C dyy 173 -2.321071 7 C dxx Vector 518 Occ=0.000000D+00 E= 9.008683D+00 MO Center= -1.2D+00, -6.4D-02, -9.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.262731 5 C s 122 4.372756 5 C s 169 4.288589 7 C s 161 3.126856 7 C s 140 -3.065648 5 C dxx 143 -3.000198 5 C dyy 145 -2.947272 5 C dzz 139 -2.825983 5 C dzz 134 -2.786168 5 C dxx 137 -2.781568 5 C dyy Vector 519 Occ=0.000000D+00 E= 9.039793D+00 MO Center= -1.4D-02, 1.0D-01, 5.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.129432 8 C s 223 -6.981370 9 C s 97 -4.856115 4 C s 281 3.568670 11 C s 93 -2.832874 4 C s 190 2.765983 8 C s 219 -2.624170 9 C s 252 2.515313 10 C s 277 2.212602 11 C s 43 2.037669 2 N s Vector 520 Occ=0.000000D+00 E= 9.140573D+00 MO Center= 4.1D-01, -5.3D-01, 1.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.016041 11 C s 97 -7.263601 4 C s 252 -6.989270 10 C s 223 5.558715 9 C s 126 4.849891 5 C s 194 -4.571206 8 C s 277 3.020459 11 C s 248 -2.416933 10 C s 93 -2.302445 4 C s 300 -1.855942 11 C dzz Vector 521 Occ=0.000000D+00 E= 1.283284D+01 MO Center= 2.4D+00, -2.6D-01, 8.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.949190 12 N s 306 6.553659 12 N s 318 -3.120346 12 N dxx 323 -3.123636 12 N dzz 321 -3.104371 12 N dyy 327 -2.595765 12 N dyy 324 -2.551066 12 N dxx 329 -2.545128 12 N dzz 39 -1.862315 2 N s 302 -1.788817 12 N s Vector 522 Occ=0.000000D+00 E= 1.284971D+01 MO Center= -9.2D-01, -1.5D+00, -2.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.537790 2 N s 35 5.746359 2 N s 426 -3.358363 16 N s 422 -3.039581 16 N s 47 -2.752975 2 N dxx 50 -2.762466 2 N dyy 52 -2.766186 2 N dzz 53 -2.314458 2 N dxx 58 -2.323488 2 N dzz 56 -2.277342 2 N dyy Vector 523 Occ=0.000000D+00 E= 1.288204D+01 MO Center= -1.4D+00, 1.2D+00, -1.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.468599 16 N s 422 5.840897 16 N s 39 3.867519 2 N s 35 2.958204 2 N s 434 -2.872675 16 N dxx 437 -2.881798 16 N dyy 439 -2.885193 16 N dzz 440 -2.505369 16 N dxx 445 -2.517219 16 N dzz 443 -2.476148 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.788607D+01 MO Center= 3.2D+00, -1.0D-01, 1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.951434 12 N s 335 5.328969 13 O s 364 5.340690 14 O s 368 4.957469 14 O s 339 4.930079 13 O s 343 -4.053452 13 O s 372 -4.024840 14 O s 257 -2.706169 10 C px 379 -2.339101 14 O dyy 347 -2.327197 13 O dxx Vector 525 Occ=0.000000D+00 E= 1.794040D+01 MO Center= -9.0D-01, -4.2D-01, -6.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.732587 2 N s 430 -4.203555 16 N s 64 3.922756 3 O s 68 3.808698 3 O s 6 3.770650 1 O s 10 3.645560 1 O s 397 3.657957 15 O s 393 3.362623 15 O s 14 -3.295981 1 O s 72 -3.142802 3 O s Vector 526 Occ=0.000000D+00 E= 1.795728D+01 MO Center= -1.3D+00, 1.4D-01, -9.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.352021 2 N s 430 6.347175 16 N s 451 4.198560 17 O s 455 4.159502 17 O s 10 3.817970 1 O s 6 3.767530 1 O s 459 -3.648831 17 O s 14 -3.373258 1 O s 480 3.340960 18 O s 64 3.245396 3 O s Vector 527 Occ=0.000000D+00 E= 1.802033D+01 MO Center= -9.3D-02, 2.0D+00, 4.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.757264 15 O s 393 5.867932 15 O s 430 5.307444 16 N s 488 -4.649781 18 O s 484 4.297771 18 O s 480 4.056015 18 O s 223 3.793366 9 C s 194 -2.678518 8 C s 405 -2.670159 15 O dxx 408 -2.670454 15 O dyy Vector 528 Occ=0.000000D+00 E= 1.810391D+01 MO Center= 3.2D+00, -8.2D-02, 1.2D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 6.814279 13 O s 372 -6.798800 14 O s 339 -5.815327 13 O s 368 5.790500 14 O s 335 -5.222345 13 O s 364 5.197698 14 O s 316 -4.019804 12 N py 317 2.990856 12 N pz 347 2.348869 13 O dxx 350 2.345130 13 O dyy Vector 529 Occ=0.000000D+00 E= 1.815155D+01 MO Center= -1.3D+00, -2.9D+00, -5.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.873738 1 O s 72 -7.785149 3 O s 68 6.091549 3 O s 10 -6.014407 1 O s 44 -5.387631 2 N px 64 5.080303 3 O s 6 -5.036257 1 O s 45 2.991368 2 N py 46 -2.350426 2 N pz 76 -2.316128 3 O dxx Vector 530 Occ=0.000000D+00 E= 1.818310D+01 MO Center= -1.5D+00, 2.4D+00, 1.1D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.087940 17 O s 488 -7.128318 18 O s 455 -6.257439 17 O s 484 5.712722 18 O s 451 -4.925780 17 O s 480 4.567739 18 O s 431 -4.535021 16 N px 432 -3.656151 16 N py 397 -2.638948 15 O s 433 -2.540028 16 N pz Vector 531 Occ=0.000000D+00 E= 3.553493D+01 MO Center= -1.1D+00, -3.5D-02, -2.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.223198 7 C s 169 6.947786 7 C s 161 5.231051 7 C s 126 4.372717 5 C s 157 -4.159049 7 C s 133 3.175015 5 C pz 130 -3.057514 5 C s 184 -2.808124 7 C dzz 182 -2.667433 7 C dyy 179 -2.617805 7 C dxx Vector 532 Occ=0.000000D+00 E= 3.564608D+01 MO Center= 4.0D-01, -3.5D-01, 5.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.364849 11 C s 194 4.330932 8 C s 97 3.950855 4 C s 252 3.688231 10 C s 314 -3.565748 12 N s 165 -3.043891 7 C s 219 2.956091 9 C s 273 -2.721312 11 C s 281 2.612406 11 C s 126 2.590917 5 C s Vector 533 Occ=0.000000D+00 E= 3.612819D+01 MO Center= 4.9D-01, -6.3D-02, 2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.455409 9 C s 219 4.115194 9 C s 277 -3.994614 11 C s 281 -3.783968 11 C s 215 -2.998165 9 C s 273 2.813914 11 C s 97 -2.433344 4 C s 237 -2.263307 9 C dxx 295 2.023682 11 C dxx 126 1.963061 5 C s Vector 534 Occ=0.000000D+00 E= 3.625781D+01 MO Center= -3.1D-01, 3.9D-01, -1.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.756611 8 C s 252 -4.818466 10 C s 281 3.990354 11 C s 190 3.819519 8 C s 126 -3.631536 5 C s 165 3.434063 7 C s 186 -3.403039 8 C s 97 -3.213579 4 C s 430 -3.095935 16 N s 211 -2.784374 8 C dyy Vector 535 Occ=0.000000D+00 E= 3.635239D+01 MO Center= -1.7D-01, -5.5D-01, -1.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.036181 4 C s 223 5.045227 9 C s 252 -4.693571 10 C s 93 3.676336 4 C s 43 -3.421769 2 N s 165 3.335760 7 C s 126 -3.318706 5 C s 89 -3.279661 4 C s 114 -2.766830 4 C dyy 194 -2.566391 8 C s Vector 536 Occ=0.000000D+00 E= 3.674093D+01 MO Center= 8.6D-03, -7.8D-02, -1.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.840687 5 C s 252 -5.685425 10 C s 122 4.374240 5 C s 223 4.283256 9 C s 248 -4.284633 10 C s 281 3.636366 11 C s 165 -3.417654 7 C s 118 -3.256345 5 C s 244 3.037674 10 C s 194 -2.528119 8 C s Vector 537 Occ=0.000000D+00 E= 3.686224D+01 MO Center= -2.3D-01, -6.6D-02, -1.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.407177 4 C s 126 4.218802 5 C s 194 4.146956 8 C s 223 -3.815895 9 C s 281 -3.545665 11 C s 165 -3.243662 7 C s 190 3.128656 8 C s 93 3.014234 4 C s 219 -2.696449 9 C s 43 -2.611799 2 N s Vector 538 Occ=0.000000D+00 E= 5.107461D+01 MO Center= -5.3D-01, -1.2D+00, -1.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.649779 2 N s 35 4.223259 2 N s 426 -3.870243 16 N s 31 -3.522829 2 N s 310 -3.280218 12 N s 422 -2.497018 16 N s 306 -2.297485 12 N s 58 -2.206153 2 N dzz 56 -2.171341 2 N dyy 53 -2.148727 2 N dxx Vector 539 Occ=0.000000D+00 E= 5.114403D+01 MO Center= 1.6D+00, 4.4D-01, 7.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.976465 12 N s 306 4.655302 12 N s 426 -4.483299 16 N s 302 -3.824941 12 N s 422 -2.650124 16 N s 324 -2.368823 12 N dxx 327 -2.321648 12 N dyy 329 -2.300299 12 N dzz 418 2.286306 16 N s 301 2.249077 12 N s Vector 540 Occ=0.000000D+00 E= 5.138228D+01 MO Center= -9.0D-01, 1.8D-01, -7.3D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.167861 16 N s 39 5.950412 2 N s 422 3.765861 16 N s 418 -3.290663 16 N s 35 3.152977 2 N s 31 -2.733497 2 N s 310 2.716931 12 N s 445 -2.196144 16 N dzz 440 -2.177709 16 N dxx 443 -2.154738 16 N dyy Vector 541 Occ=0.000000D+00 E= 6.748819D+01 MO Center= 3.2D+00, -6.8D-02, 1.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.888561 12 N s 339 4.985164 13 O s 368 4.880688 14 O s 343 -4.462354 13 O s 372 -4.329520 14 O s 335 3.665201 13 O s 364 3.633154 14 O s 257 -3.115871 10 C px 331 -3.069756 13 O s 360 -3.040299 14 O s Vector 542 Occ=0.000000D+00 E= 6.777523D+01 MO Center= -1.2D+00, -2.4D+00, -3.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.908818 2 N s 10 4.959385 1 O s 14 -4.858716 1 O s 68 4.799965 3 O s 72 -4.477964 3 O s 6 3.419262 1 O s 64 3.350453 3 O s 103 3.343801 4 C py 2 -2.896519 1 O s 60 -2.831262 3 O s Vector 543 Occ=0.000000D+00 E= 6.787638D+01 MO Center= -1.4D+00, 2.0D+00, 1.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 9.025651 16 N s 455 5.203574 17 O s 459 -5.104541 17 O s 484 4.208879 18 O s 43 4.084386 2 N s 488 -4.093204 18 O s 451 3.543822 17 O s 223 -3.013014 9 C s 447 -2.992593 17 O s 480 2.962197 18 O s Vector 544 Occ=0.000000D+00 E= 6.818746D+01 MO Center= 1.6D-01, 1.7D+00, 5.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.344898 15 O s 488 -6.042987 18 O s 484 4.813951 18 O s 430 4.639039 16 N s 223 4.225458 9 C s 393 3.614141 15 O s 389 -3.193358 15 O s 372 3.018293 14 O s 368 -2.987484 14 O s 431 -2.989196 16 N px Vector 545 Occ=0.000000D+00 E= 6.832908D+01 MO Center= 2.6D+00, 2.9D-01, 9.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 7.136559 13 O s 372 -6.997765 14 O s 339 -5.739552 13 O s 368 5.342609 14 O s 316 -4.125457 12 N py 335 -3.459835 13 O s 364 3.229380 14 O s 317 3.170702 12 N pz 331 2.976064 13 O s 488 -2.918906 18 O s Vector 546 Occ=0.000000D+00 E= 6.853040D+01 MO Center= -1.3D+00, -3.0D+00, -5.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.029212 1 O s 72 -9.049386 3 O s 68 6.504449 3 O s 44 -6.328731 2 N px 10 -6.241050 1 O s 64 3.602518 3 O s 45 3.510937 2 N py 6 -3.459893 1 O s 60 -3.150143 3 O s 2 3.026913 1 O s Vector 547 Occ=0.000000D+00 E= 6.878491D+01 MO Center= -8.0D-01, 2.5D+00, 3.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.933352 17 O s 488 -6.872128 18 O s 455 -6.488274 17 O s 484 5.004748 18 O s 397 -4.672887 15 O s 431 -4.652713 16 N px 432 -4.110291 16 N py 451 -3.301459 17 O s 447 2.959393 17 O s 433 -2.699826 16 N pz center of mass -------------- x = 0.05491470 y = 0.00481907 z = 0.05982804 moments of inertia (a.u.) ------------------ 4081.222309728939 -19.089636045222 -1068.459123179111 -19.089636045222 3688.558765806245 -343.442475358490 -1068.459123179111 -343.442475358490 6289.994747099351 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 0.000317 -1.286784 -1.286784 2.573886 1 0 1 0 0.278579 -0.393084 -0.393084 1.064746 1 0 0 1 -0.600737 -0.605125 -0.605125 0.609514 2 2 0 0 -104.618815 -801.608378 -801.608378 1498.597942 2 1 1 0 -0.388794 -3.950026 -3.950026 7.511258 2 1 0 1 -9.404594 -282.700106 -282.700106 555.995617 2 0 2 0 -107.128252 -902.406305 -902.406305 1697.684359 2 0 1 1 -2.036960 -88.169401 -88.169401 174.301842 2 0 0 2 -77.123992 -243.844602 -243.844602 410.565213 Line search: step= 1.00 grad=-1.6D-03 hess= 3.9D-04 energy= -961.309681 mode=downhill new step= 2.12 predicted energy= -961.310171 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 6 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.47842254 -3.67418479 -0.15846838 2 N 7.0000 -1.10335083 -2.64614490 -0.46635177 3 O 8.0000 -2.25721058 -2.67310024 -0.92916236 4 C 6.0000 -0.49911855 -1.36553741 -0.28987032 5 C 6.0000 -1.25236638 -0.15272762 -0.75956977 6 H 1.0000 -2.27771691 -0.24469679 -0.39649428 7 C 6.0000 -1.25690974 -0.01592055 -2.30203006 8 C 6.0000 -0.67286930 1.06593143 -0.08157788 9 C 6.0000 0.64445400 1.12765809 0.42143057 10 C 6.0000 1.36827973 -0.08289242 0.49159175 11 C 6.0000 0.73981903 -1.31414744 0.25218176 12 N 7.0000 2.72630093 -0.10311647 0.97118524 13 O 8.0000 3.49316735 0.79132941 0.58899541 14 O 8.0000 3.05590835 -1.04074108 1.72031825 15 O 8.0000 1.16025063 2.24137246 0.89866609 16 N 7.0000 -1.48566841 2.18302003 -0.01138978 17 O 8.0000 -1.04122122 3.28600133 0.48873979 18 O 8.0000 -2.64973949 2.12754933 -0.43175682 19 H 1.0000 -1.72275648 -0.87954586 -2.77725599 20 H 1.0000 -0.23252550 0.06571608 -2.66687148 21 H 1.0000 -1.80683526 0.87066470 -2.61774559 22 H 1.0000 1.25265694 -2.22523311 0.50424962 23 H 1.0000 0.39109528 2.90856879 0.82508249 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1269.1438804011 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 2.3706282124 1.0805079854 0.2582550504 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.77967E-07 Largest S eigenvalue : 5.71865E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.78D-07 9.71D-07 1.35D-06 2.02D-06 4.08D-06 5.72D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 10116.3 Time prior to 1st pass: 10116.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.3011297506 -2.23D+03 7.28D-04 6.04D-02 10208.6 d= 0,ls=0.0,diis 2 -961.3099229182 -8.79D-03 1.40D-04 1.32D-03 10300.2 d= 0,ls=0.0,diis 3 -961.3097793671 1.44D-04 9.01D-05 2.92D-03 10390.0 d= 0,ls=0.0,diis 4 -961.3100844538 -3.05D-04 2.78D-05 3.02D-04 10478.6 d= 0,ls=0.0,diis 5 -961.3101134358 -2.90D-05 1.04D-05 5.13D-05 10567.6 d= 0,ls=0.0,diis 6 -961.3101180971 -4.66D-06 4.38D-06 5.71D-06 10660.5 d= 0,ls=0.0,diis 7 -961.3101184515 -3.54D-07 2.29D-06 2.55D-06 10751.8 Total DFT energy = -961.310118451450 One electron energy = -3852.439684617260 Coulomb energy = 1743.221047890589 Exchange-Corr. energy = -121.235362125858 Nuclear repulsion energy = 1269.143880401079 Numeric. integr. density = 125.999974459010 Total iterative time = 635.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.906070D+01 MO Center= 1.2D+00, 2.2D+00, 9.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552723 15 O s 389 0.463114 15 O s 397 0.048567 15 O s 223 0.029559 9 C s Vector 2 Occ=2.000000D+00 E=-1.904582D+01 MO Center= 3.5D+00, 7.9D-01, 5.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552682 13 O s 331 0.463291 13 O s 343 -0.051746 13 O s 339 0.043055 13 O s 314 0.034103 12 N s Vector 3 Occ=2.000000D+00 E=-1.904454D+01 MO Center= 3.1D+00, -1.0D+00, 1.7D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552684 14 O s 360 0.463289 14 O s 372 -0.050777 14 O s 368 0.043058 14 O s 314 0.034466 12 N s Vector 4 Occ=2.000000D+00 E=-1.903757D+01 MO Center= -1.0D+00, 3.3D+00, 4.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552717 17 O s 447 0.463199 17 O s 459 -0.060823 17 O s 455 0.047809 17 O s 430 0.045305 16 N s Vector 5 Occ=2.000000D+00 E=-1.903733D+01 MO Center= -2.3D+00, -2.7D+00, -9.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552702 3 O s 60 0.463229 3 O s 72 -0.059426 3 O s 68 0.045758 3 O s 43 0.039875 2 N s 44 -0.030699 2 N px Vector 6 Occ=2.000000D+00 E=-1.903490D+01 MO Center= -2.6D+00, 2.1D+00, -4.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552705 18 O s 476 0.463214 18 O s 488 -0.059161 18 O s 484 0.046689 18 O s 430 0.042972 16 N s 431 -0.028114 16 N px Vector 7 Occ=2.000000D+00 E=-1.903394D+01 MO Center= -4.8D-01, -3.7D+00, -1.6D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552701 1 O s 2 0.463238 1 O s 14 -0.059531 1 O s 10 0.045686 1 O s 43 0.043838 2 N s Vector 8 Occ=2.000000D+00 E=-1.443852D+01 MO Center= 2.7D+00, -1.0D-01, 9.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559281 12 N s 302 0.457679 12 N s 310 0.049471 12 N s Vector 9 Occ=2.000000D+00 E=-1.443032D+01 MO Center= -1.1D+00, -2.6D+00, -4.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559279 2 N s 31 0.457658 2 N s 39 0.054087 2 N s Vector 10 Occ=2.000000D+00 E=-1.442697D+01 MO Center= -1.5D+00, 2.2D+00, -1.1D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559284 16 N s 418 0.457625 16 N s 426 0.054952 16 N s Vector 11 Occ=2.000000D+00 E=-1.017837D+01 MO Center= 6.4D-01, 1.1D+00, 4.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565299 9 C s 215 0.452690 9 C s 223 0.041075 9 C s 219 0.037528 9 C s Vector 12 Occ=2.000000D+00 E=-1.012008D+01 MO Center= 1.4D+00, -8.3D-02, 4.9D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.565106 10 C s 244 0.452329 10 C s 252 0.058035 10 C s 248 0.034390 10 C s 314 -0.028816 12 N s Vector 13 Occ=2.000000D+00 E=-1.011942D+01 MO Center= -6.7D-01, 1.1D+00, -8.1D-02, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565193 8 C s 186 0.452392 8 C s 194 0.059103 8 C s 190 0.031714 8 C s Vector 14 Occ=2.000000D+00 E=-1.011614D+01 MO Center= -5.0D-01, -1.4D+00, -2.9D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.564919 4 C s 89 0.452192 4 C s 97 0.065707 4 C s 43 -0.032849 2 N s 93 0.031096 4 C s Vector 15 Occ=2.000000D+00 E=-1.010432D+01 MO Center= 7.4D-01, -1.3D+00, 2.5D-01, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564765 11 C s 273 0.452294 11 C s 277 0.040822 11 C s 281 0.035810 11 C s Vector 16 Occ=2.000000D+00 E=-1.010308D+01 MO Center= -1.3D+00, -1.5D-01, -7.6D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565297 5 C s 118 0.452477 5 C s 122 0.037469 5 C s 126 0.037004 5 C s 165 -0.026193 7 C s Vector 17 Occ=2.000000D+00 E=-1.006721D+01 MO Center= -1.3D+00, -1.6D-02, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565204 7 C s 157 0.452928 7 C s 165 0.065370 7 C s 169 0.031301 7 C s 161 0.030854 7 C s Vector 18 Occ=2.000000D+00 E=-1.105685D+00 MO Center= 3.0D+00, -9.9D-02, 1.0D+00, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.392456 12 N s 335 0.268546 13 O s 364 0.260805 14 O s 310 0.168909 12 N s 339 0.154921 13 O s 368 0.153239 14 O s 302 -0.139828 12 N s 314 0.113514 12 N s 301 -0.092526 12 N s 331 -0.091802 13 O s Vector 19 Occ=2.000000D+00 E=-1.100002D+00 MO Center= -1.2D+00, -2.9D+00, -5.0D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.392987 2 N s 64 0.265583 3 O s 6 0.261024 1 O s 10 0.157998 1 O s 39 0.157817 2 N s 68 0.155896 3 O s 31 -0.139818 2 N s 43 0.102352 2 N s 30 -0.092539 2 N s 60 -0.091204 3 O s Vector 20 Occ=2.000000D+00 E=-1.093410D+00 MO Center= -1.7D+00, 2.4D+00, -1.8D-02, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.387767 16 N s 480 0.279228 18 O s 451 0.240383 17 O s 484 0.173027 18 O s 426 0.165665 16 N s 455 0.140057 17 O s 418 -0.137987 16 N s 430 0.115833 16 N s 476 -0.096408 18 O s 417 -0.091213 16 N s Vector 21 Occ=2.000000D+00 E=-9.843329D-01 MO Center= 8.0D-01, 2.0D+00, 7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.477512 15 O s 397 0.336292 15 O s 389 -0.162825 15 O s 219 0.159809 9 C s 223 0.150428 9 C s 388 -0.105448 15 O s 480 -0.098339 18 O s 225 -0.093113 9 C py 252 -0.092433 10 C s 215 -0.074916 9 C s Vector 22 Occ=2.000000D+00 E=-9.336689D-01 MO Center= 3.0D+00, -1.1D-01, 1.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 364 -0.360008 14 O s 335 0.358169 13 O s 368 -0.250326 14 O s 339 0.246532 13 O s 308 0.172399 12 N py 360 0.122273 14 O s 304 0.120865 12 N py 331 -0.121458 13 O s 309 -0.105161 12 N pz 359 0.079194 14 O s Vector 23 Occ=2.000000D+00 E=-9.253272D-01 MO Center= -1.3D+00, -3.0D+00, -5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.357517 1 O s 64 -0.355158 3 O s 10 0.270185 1 O s 68 -0.267960 3 O s 36 0.167874 2 N px 2 -0.122599 1 O s 60 0.121611 3 O s 32 0.117140 2 N px 37 -0.095335 2 N py 1 -0.079392 1 O s Vector 24 Occ=2.000000D+00 E=-9.138417D-01 MO Center= -1.5D+00, 2.6D+00, 1.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.381623 17 O s 480 -0.320793 18 O s 455 0.288940 17 O s 484 -0.248423 18 O s 423 0.141345 16 N px 447 -0.130179 17 O s 393 -0.113197 15 O s 476 0.109945 18 O s 424 0.102399 16 N py 419 0.098103 16 N px Vector 25 Occ=2.000000D+00 E=-7.905936D-01 MO Center= -3.7D-03, -2.1D-01, -1.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.219561 4 C s 248 0.204158 10 C s 277 0.201753 11 C s 190 0.190972 8 C s 122 0.171741 5 C s 219 0.136411 9 C s 393 -0.104586 15 O s 89 -0.080929 4 C s 397 -0.079787 15 O s 97 0.077378 4 C s Vector 26 Occ=2.000000D+00 E=-7.322365D-01 MO Center= -1.2D-01, 7.0D-01, 1.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.261757 8 C s 248 -0.204580 10 C s 430 -0.179123 16 N s 277 -0.161403 11 C s 422 0.138049 16 N s 480 -0.134652 18 O s 451 -0.131485 17 O s 424 -0.122097 16 N py 194 0.118581 8 C s 122 0.115800 5 C s Vector 27 Occ=2.000000D+00 E=-7.192498D-01 MO Center= 9.2D-02, -7.1D-01, -1.0D-03, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.258952 4 C s 248 -0.201324 10 C s 43 -0.156206 2 N s 219 -0.151854 9 C s 37 0.125594 2 N py 35 0.119348 2 N s 314 0.119530 12 N s 64 -0.118930 3 O s 6 -0.111623 1 O s 252 -0.109668 10 C s Vector 28 Occ=2.000000D+00 E=-6.503606D-01 MO Center= -1.0D+00, -8.0D-02, -1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.293112 7 C s 122 0.242398 5 C s 422 -0.135662 16 N s 169 0.126617 7 C s 430 0.120974 16 N s 43 0.114970 2 N s 451 0.109866 17 O s 35 -0.107168 2 N s 157 -0.107096 7 C s 277 -0.103143 11 C s Vector 29 Occ=2.000000D+00 E=-6.177908D-01 MO Center= 8.1D-01, -1.4D-01, 3.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.225473 12 N s 219 -0.168772 9 C s 335 -0.150810 13 O s 364 -0.150094 14 O s 307 -0.145133 12 N px 249 0.140744 10 C px 277 -0.139961 11 C s 310 0.140652 12 N s 339 -0.137314 13 O s 368 -0.136975 14 O s Vector 30 Occ=2.000000D+00 E=-5.970168D-01 MO Center= 2.3D-01, -2.7D-01, 1.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 -0.283856 11 C s 219 0.276321 9 C s 35 0.166651 2 N s 250 0.129986 10 C py 64 -0.123720 3 O s 393 -0.115698 15 O s 68 -0.112539 3 O s 223 0.106295 9 C s 273 0.101984 11 C s 215 -0.093388 9 C s Vector 31 Occ=2.000000D+00 E=-5.521774D-01 MO Center= -7.7D-01, 1.0D-01, -1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.307229 7 C s 122 -0.207299 5 C s 422 0.108923 16 N s 157 -0.108123 7 C s 165 0.103273 7 C s 219 0.101462 9 C s 126 -0.100667 5 C s 306 -0.098963 12 N s 125 -0.095089 5 C pz 455 -0.090660 17 O s Vector 32 Occ=2.000000D+00 E=-5.092496D-01 MO Center= -2.6D-01, 1.4D+00, 2.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.204964 16 N s 480 -0.173042 18 O s 484 -0.169849 18 O s 220 0.150271 9 C px 190 -0.146582 8 C s 395 -0.146355 15 O py 194 -0.139749 8 C s 455 -0.127855 17 O s 426 0.124672 16 N s 216 0.107334 9 C px Vector 33 Occ=2.000000D+00 E=-4.794513D-01 MO Center= 1.0D+00, -5.2D-01, 3.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.229893 12 N s 339 -0.195559 13 O s 335 -0.188463 13 O s 248 -0.178842 10 C s 368 -0.176432 14 O s 35 -0.172273 2 N s 364 -0.165652 14 O s 68 0.159753 3 O s 64 0.148604 3 O s 93 0.133409 4 C s Vector 34 Occ=2.000000D+00 E=-4.520795D-01 MO Center= -2.4D-01, -4.5D-01, 9.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.168842 3 O s 64 0.148361 3 O s 35 -0.141217 2 N s 10 0.137836 1 O s 169 -0.131343 7 C s 484 0.127393 18 O s 6 0.125829 1 O s 451 0.124395 17 O s 455 0.124511 17 O s 368 0.121314 14 O s Vector 35 Occ=2.000000D+00 E=-4.412198D-01 MO Center= 7.0D-02, 1.5D-01, 1.6D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.161845 17 O s 455 0.161884 17 O s 10 -0.155684 1 O s 6 -0.144820 1 O s 430 -0.128765 16 N s 395 -0.115884 15 O py 488 0.107905 18 O s 339 -0.103867 13 O s 37 -0.102727 2 N py 424 -0.101875 16 N py Vector 36 Occ=2.000000D+00 E=-4.384076D-01 MO Center= 8.5D-01, 3.8D-01, 4.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 395 -0.165903 15 O py 221 0.161497 9 C py 399 -0.120723 15 O py 391 -0.113727 15 O py 217 0.110840 9 C py 308 -0.107894 12 N py 309 -0.104828 12 N pz 248 -0.099153 10 C s 250 -0.096765 10 C py 169 0.096271 7 C s Vector 37 Occ=2.000000D+00 E=-4.196906D-01 MO Center= -3.0D-01, 1.2D-01, 9.1D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.205842 7 C s 425 -0.180324 16 N pz 368 0.127164 14 O s 130 -0.124953 5 C s 421 -0.118228 16 N pz 429 -0.114783 16 N pz 430 0.115159 16 N s 126 0.110431 5 C s 364 0.109724 14 O s 43 0.108752 2 N s Vector 38 Occ=2.000000D+00 E=-4.147566D-01 MO Center= -8.0D-01, -1.6D+00, -2.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.270002 2 N pz 34 0.177349 2 N pz 42 0.173692 2 N pz 9 0.129787 1 O pz 169 -0.125574 7 C s 67 0.123734 3 O pz 13 0.097965 1 O pz 71 0.095131 3 O pz 424 0.094137 16 N py 126 -0.089424 5 C s Vector 39 Occ=2.000000D+00 E=-4.142113D-01 MO Center= 3.6D-01, 4.0D-01, 3.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 425 0.182255 16 N pz 307 -0.160164 12 N px 421 0.119953 16 N pz 337 0.116909 13 O py 429 0.116720 16 N pz 314 -0.108368 12 N s 303 -0.106253 12 N px 37 -0.104078 2 N py 169 -0.103885 7 C s 481 -0.091196 18 O px Vector 40 Occ=2.000000D+00 E=-4.081094D-01 MO Center= 1.7D+00, 3.1D-02, 7.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 0.234985 12 N pz 368 -0.174953 14 O s 305 0.154538 12 N pz 366 0.153658 14 O py 339 0.144838 13 O s 364 -0.144917 14 O s 313 0.133648 12 N pz 337 0.119034 13 O py 335 0.117411 13 O s 425 -0.114759 16 N pz Vector 41 Occ=2.000000D+00 E=-4.034753D-01 MO Center= -1.2D+00, -1.9D-01, -2.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 0.177032 18 O s 423 0.174500 16 N px 36 -0.159958 2 N px 68 -0.148126 3 O s 480 0.148516 18 O s 64 -0.122617 3 O s 481 -0.117713 18 O px 419 0.115372 16 N px 192 0.106478 8 C py 32 -0.105287 2 N px Vector 42 Occ=2.000000D+00 E=-3.944040D-01 MO Center= 1.7D+00, -2.3D-01, 5.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 0.214291 12 N py 339 -0.188278 13 O s 335 -0.148322 13 O s 368 0.141462 14 O s 304 0.139880 12 N py 336 -0.133374 13 O px 367 0.131000 14 O pz 93 -0.122859 4 C s 312 0.111806 12 N py 535 0.109527 22 H s Vector 43 Occ=2.000000D+00 E=-3.907933D-01 MO Center= -1.4D+00, -4.7D-01, -3.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.173819 1 O s 68 -0.171569 3 O s 484 -0.169200 18 O s 36 -0.163059 2 N px 423 -0.150937 16 N px 8 -0.143646 1 O py 65 0.140771 3 O px 169 0.140849 7 C s 481 0.135545 18 O px 6 0.128311 1 O s Vector 44 Occ=2.000000D+00 E=-3.698893D-01 MO Center= -4.7D-01, 6.7D-01, -8.1D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.152339 15 O px 397 0.137645 15 O s 481 -0.135424 18 O px 484 0.125868 18 O s 393 0.121985 15 O s 124 0.121063 5 C py 430 0.119748 16 N s 398 0.118272 15 O px 390 0.106771 15 O px 10 0.103476 1 O s Vector 45 Occ=2.000000D+00 E=-3.441516D-01 MO Center= -3.7D-01, -2.8D-01, -6.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 0.142916 7 C px 123 0.134900 5 C px 250 -0.123701 10 C py 278 0.120038 11 C px 147 -0.105184 6 H s 158 0.102522 7 C px 279 0.096836 11 C py 515 0.095735 20 H s 119 0.094877 5 C px 274 0.088100 11 C px Vector 46 Occ=2.000000D+00 E=-3.300027D-01 MO Center= 6.5D-02, 1.8D-01, -2.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 -0.142860 11 C py 250 0.135575 10 C py 125 -0.120349 5 C pz 164 0.112109 7 C pz 169 0.109868 7 C s 222 -0.110310 9 C pz 396 -0.105355 15 O pz 395 0.102960 15 O py 275 -0.102048 11 C py 246 0.097078 10 C py Vector 47 Occ=2.000000D+00 E=-3.212420D-01 MO Center= 2.5D-01, 5.8D-01, -7.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.219357 15 O pz 400 0.185776 15 O pz 392 0.150269 15 O pz 222 0.117781 9 C pz 279 -0.115556 11 C py 163 -0.105924 7 C py 221 -0.099845 9 C py 535 0.093023 22 H s 525 -0.091857 21 H s 230 0.081984 9 C pz Vector 48 Occ=2.000000D+00 E=-3.143198D-01 MO Center= -8.1D-02, 9.7D-01, -5.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.221729 15 O px 398 0.179260 15 O px 390 0.153668 15 O px 397 0.142783 15 O s 505 0.143264 19 H s 164 -0.125143 7 C pz 222 -0.122954 9 C pz 163 -0.109826 7 C py 504 0.106586 19 H s 125 0.102081 5 C pz Vector 49 Occ=2.000000D+00 E=-2.896355D-01 MO Center= -4.6D-01, 3.2D-01, -9.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.210684 7 C s 125 -0.188428 5 C pz 164 0.162481 7 C pz 515 -0.152163 20 H s 430 0.135677 16 N s 396 0.134478 15 O pz 162 -0.126717 7 C px 121 -0.125448 5 C pz 130 -0.119536 5 C s 400 0.118611 15 O pz Vector 50 Occ=2.000000D+00 E=-2.704598D-01 MO Center= -9.3D-01, 5.1D-02, -1.3D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.198994 7 C py 525 0.170143 21 H s 124 -0.152644 5 C py 167 0.146228 7 C py 159 0.143603 7 C py 505 -0.138002 19 H s 128 -0.128007 5 C py 524 0.122571 21 H s 394 0.113322 15 O px 120 -0.102572 5 C py Vector 51 Occ=2.000000D+00 E=-2.552594D-01 MO Center= -8.3D-01, 1.6D-01, -9.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.196244 5 C px 162 -0.163895 7 C px 127 0.150921 5 C px 147 -0.147366 6 H s 515 -0.145920 20 H s 119 0.134454 5 C px 158 -0.117991 7 C px 166 -0.117202 7 C px 126 0.113619 5 C s 146 -0.112368 6 H s Vector 52 Occ=2.000000D+00 E=-2.303387D-01 MO Center= 7.3D-01, -4.3D-01, 2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.199054 11 C pz 251 0.163354 10 C pz 169 -0.161696 7 C s 396 -0.143654 15 O pz 284 0.140668 11 C pz 255 0.133611 10 C pz 400 -0.133539 15 O pz 276 0.131262 11 C pz 96 0.117685 4 C pz 247 0.107288 10 C pz Vector 53 Occ=2.000000D+00 E=-2.108095D-01 MO Center= 3.9D-01, 8.0D-01, 4.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.186197 16 N s 336 0.176855 13 O px 452 -0.161916 17 O px 340 0.156916 13 O px 456 -0.152693 17 O px 365 0.144143 14 O px 453 0.144333 17 O py 482 0.139094 18 O py 169 0.138179 7 C s 369 0.130869 14 O px Vector 54 Occ=2.000000D+00 E=-2.027517D-01 MO Center= 2.6D+00, -2.2D-01, 9.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 338 -0.258825 13 O pz 257 0.254276 10 C px 314 -0.241698 12 N s 342 -0.238241 13 O pz 367 0.203487 14 O pz 371 0.189333 14 O pz 334 -0.178526 13 O pz 366 0.156432 14 O py 363 0.139327 14 O pz 370 0.139107 14 O py Vector 55 Occ=2.000000D+00 E=-1.991063D-01 MO Center= -1.4D+00, 2.4D+00, 1.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.288922 17 O pz 458 0.271557 17 O pz 483 -0.239174 18 O pz 487 -0.217913 18 O pz 450 0.199533 17 O pz 479 -0.164540 18 O pz 430 0.125807 16 N s 452 -0.123175 17 O px 456 -0.117673 17 O px 482 0.114654 18 O py Vector 56 Occ=2.000000D+00 E=-1.983856D-01 MO Center= -1.0D+00, -1.4D+00, -2.6D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.224530 3 O py 70 0.211630 3 O py 43 -0.196279 2 N s 8 0.177882 1 O py 62 0.157842 3 O py 12 0.156135 1 O py 7 0.142577 1 O px 11 0.141254 1 O px 482 0.131597 18 O py 4 0.126499 1 O py Vector 57 Occ=2.000000D+00 E=-1.962688D-01 MO Center= -6.3D-01, -2.3D+00, -1.9D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.253616 1 O pz 67 -0.245522 3 O pz 13 0.233576 1 O pz 71 -0.227986 3 O pz 5 0.174799 1 O pz 63 -0.168712 3 O pz 365 0.135327 14 O px 369 0.127133 14 O px 65 0.123961 3 O px 430 -0.116191 16 N s Vector 58 Occ=2.000000D+00 E=-1.944654D-01 MO Center= 7.0D-01, -2.3D-01, 4.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.171506 13 O px 365 0.167316 14 O px 369 0.155200 14 O px 340 0.151358 13 O px 430 -0.151022 16 N s 67 0.133078 3 O pz 9 -0.130403 1 O pz 314 0.125191 12 N s 43 -0.123028 2 N s 332 0.121136 13 O px Vector 59 Occ=2.000000D+00 E=-1.857675D-01 MO Center= 1.6D+00, 4.4D-01, 6.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 0.198785 14 O px 369 0.193625 14 O px 340 -0.174240 13 O px 336 -0.172900 13 O px 482 0.167490 18 O py 338 -0.162148 13 O pz 486 0.158400 18 O py 342 -0.146704 13 O pz 337 0.144543 13 O py 366 0.141764 14 O py Vector 60 Occ=2.000000D+00 E=-1.771250D-01 MO Center= -6.4D-01, 2.4D-01, 2.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.209159 18 O py 486 0.199199 18 O py 452 0.183833 17 O px 456 0.170750 17 O px 7 -0.166206 1 O px 66 0.166631 3 O py 70 0.161309 3 O py 72 0.157245 3 O s 132 -0.154793 5 C py 11 -0.151559 1 O px Vector 61 Occ=2.000000D+00 E=-1.754884D-01 MO Center= -1.0D+00, -1.4D+00, -2.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.254858 3 O py 70 0.242443 3 O py 7 -0.210905 1 O px 11 -0.191264 1 O px 62 0.177200 3 O py 482 -0.172738 18 O py 486 -0.163624 18 O py 3 -0.148205 1 O px 44 0.135234 2 N px 72 0.131949 3 O s Vector 62 Occ=2.000000D+00 E=-1.556194D-01 MO Center= -2.8D-01, 7.2D-01, 1.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.197935 8 C pz 396 -0.189055 15 O pz 400 -0.184414 15 O pz 197 0.161894 8 C pz 201 0.144669 8 C pz 189 0.130044 8 C pz 392 -0.129634 15 O pz 96 -0.125984 4 C pz 222 0.125681 9 C pz 132 -0.122527 5 C py Vector 63 Occ=2.000000D+00 E=-1.008545D-01 MO Center= 1.6D-02, -8.6D-02, 1.9D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.207082 10 C pz 255 0.202242 10 C pz 100 -0.184076 4 C pz 96 -0.174659 4 C pz 197 -0.162384 8 C pz 193 -0.153340 8 C pz 247 0.135470 10 C pz 92 -0.114296 4 C pz 487 0.109478 18 O pz 483 0.106359 18 O pz Vector 64 Occ=0.000000D+00 E= 1.096575D-02 MO Center= -5.9D-01, -6.8D-01, -8.9D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.226045 2 N pz 288 -0.215832 11 C pz 507 0.211096 19 H s 38 0.200850 2 N pz 284 -0.197423 11 C pz 226 0.181688 9 C pz 43 0.172787 2 N s 71 -0.172738 3 O pz 280 -0.169304 11 C pz 429 -0.168569 16 N pz Vector 65 Occ=0.000000D+00 E= 1.970284D-02 MO Center= 1.5D+00, 1.9D-01, 6.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 313 0.260436 12 N pz 309 0.222201 12 N pz 199 0.211538 8 C px 149 -0.207883 6 H s 133 0.205652 5 C pz 131 -0.203845 5 C px 317 0.202025 12 N pz 342 -0.181051 13 O pz 312 0.174220 12 N py 371 -0.170937 14 O pz Vector 66 Occ=0.000000D+00 E= 6.797297D-02 MO Center= 2.7D-02, -4.6D-02, -1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 2.471351 7 C s 130 -0.783219 5 C s 527 -0.629091 21 H s 507 -0.577409 19 H s 133 0.447104 5 C pz 259 -0.377867 10 C pz 149 0.361117 6 H s 165 0.326309 7 C s 433 -0.314132 16 N pz 131 0.287556 5 C px Vector 67 Occ=0.000000D+00 E= 8.925055D-02 MO Center= -5.9D-01, 5.9D-03, -2.6D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.048709 7 C s 133 4.805370 5 C pz 130 -4.401057 5 C s 517 -2.448570 20 H s 102 2.097623 4 C px 172 2.027869 7 C pz 199 1.897872 8 C px 43 1.518013 2 N s 430 1.507441 16 N s 131 -1.495941 5 C px Vector 68 Occ=0.000000D+00 E= 1.076815D-01 MO Center= -3.2D-01, 8.8D-01, -2.1D-03, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.724821 7 C s 130 -4.229720 5 C s 149 2.440717 6 H s 133 2.190024 5 C pz 200 2.092408 8 C py 537 2.023021 22 H s 547 2.018267 23 H s 314 -2.007578 12 N s 131 1.967663 5 C px 229 -1.840134 9 C py Vector 69 Occ=0.000000D+00 E= 1.124788D-01 MO Center= 7.5D-01, -5.7D-01, -3.4D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.798469 22 H s 287 4.987755 11 C py 229 2.894903 9 C py 103 -2.835596 4 C py 286 -2.577909 11 C px 43 -2.234022 2 N s 547 -2.160135 23 H s 527 -2.125190 21 H s 132 2.018044 5 C py 258 -1.717577 10 C py Vector 70 Occ=0.000000D+00 E= 1.151625D-01 MO Center= -1.6D+00, 5.1D-02, -1.2D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.531956 6 H s 169 3.187534 7 C s 130 -2.872540 5 C s 517 -2.825537 20 H s 131 2.789659 5 C px 430 2.189769 16 N s 507 1.752831 19 H s 256 -1.634571 10 C s 199 1.272731 8 C px 101 -1.236054 4 C s Vector 71 Occ=0.000000D+00 E= 1.301185D-01 MO Center= -4.5D-01, -3.8D-01, -2.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 1.849013 16 N s 43 1.536253 2 N s 517 -1.494738 20 H s 527 1.456722 21 H s 130 -1.396856 5 C s 104 1.340206 4 C pz 169 1.306267 7 C s 199 1.296166 8 C px 170 0.919020 7 C px 256 -0.829504 10 C s Vector 72 Occ=0.000000D+00 E= 1.331554D-01 MO Center= -1.4D+00, 1.8D-02, -2.5D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 527 -4.550111 21 H s 507 4.247382 19 H s 537 -2.541763 22 H s 171 1.994271 7 C py 287 -1.514068 11 C py 199 -1.386651 8 C px 169 -1.351152 7 C s 547 1.308199 23 H s 130 1.218265 5 C s 285 0.984235 11 C s Vector 73 Occ=0.000000D+00 E= 1.337352D-01 MO Center= -7.6D-02, -6.1D-02, -5.2D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 4.545813 5 C px 517 4.408864 20 H s 537 -4.014083 22 H s 149 3.757215 6 H s 507 -2.930747 19 H s 170 -2.510231 7 C px 286 2.372906 11 C px 43 -2.117094 2 N s 547 -2.112555 23 H s 527 -2.043461 21 H s Vector 74 Occ=0.000000D+00 E= 1.511440D-01 MO Center= 9.7D-01, -2.8D-01, 1.9D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.500188 10 C px 314 -6.969031 12 N s 102 6.548329 4 C px 199 6.477735 8 C px 169 6.115189 7 C s 43 5.648623 2 N s 430 5.655993 16 N s 103 4.514271 4 C py 130 -3.667239 5 C s 200 -3.425972 8 C py Vector 75 Occ=0.000000D+00 E= 1.579830D-01 MO Center= -8.4D-01, 3.2D-01, 2.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.569190 7 C s 130 -8.741988 5 C s 430 8.059727 16 N s 43 7.145155 2 N s 133 5.358149 5 C pz 199 5.185131 8 C px 102 5.088305 4 C px 256 -3.937666 10 C s 101 -3.811445 4 C s 198 -3.434991 8 C s Vector 76 Occ=0.000000D+00 E= 1.620320D-01 MO Center= -5.7D-01, 3.6D-02, -2.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.961107 7 C s 133 12.771775 5 C pz 130 -11.147828 5 C s 172 8.158893 7 C pz 199 5.998831 8 C px 102 5.941835 4 C px 131 -5.162712 5 C px 149 -5.061495 6 H s 517 -4.562434 20 H s 430 4.151638 16 N s Vector 77 Occ=0.000000D+00 E= 1.701697D-01 MO Center= -8.3D-03, 3.9D-02, -1.0D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 5.781620 5 C py 171 -3.901132 7 C py 169 -3.182914 7 C s 314 -3.145090 12 N s 527 2.955568 21 H s 257 2.227782 10 C px 14 2.046312 1 O s 507 -2.038819 19 H s 200 -2.024120 8 C py 103 -1.983394 4 C py Vector 78 Occ=0.000000D+00 E= 1.733949D-01 MO Center= -7.9D-01, -3.0D-02, 4.0D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.158909 8 C py 430 -6.349167 16 N s 103 6.194533 4 C py 43 5.110799 2 N s 527 -3.929561 21 H s 507 3.742468 19 H s 132 -3.412266 5 C py 199 -3.232117 8 C px 537 3.021395 22 H s 171 2.660359 7 C py Vector 79 Occ=0.000000D+00 E= 1.845390D-01 MO Center= -5.5D-02, -7.7D-02, -6.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.079890 7 C s 133 5.416911 5 C pz 130 -4.877549 5 C s 102 3.036161 4 C px 259 -2.512002 10 C pz 229 -2.436698 9 C py 507 -2.447580 19 H s 171 -2.296716 7 C py 200 1.937858 8 C py 172 1.903842 7 C pz Vector 80 Occ=0.000000D+00 E= 1.873071D-01 MO Center= 7.8D-01, 1.1D-01, 7.7D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.310771 7 C s 130 -6.488459 5 C s 430 4.766653 16 N s 199 4.199694 8 C px 133 3.975461 5 C pz 256 -3.600000 10 C s 537 3.240275 22 H s 198 -3.141307 8 C s 102 3.103710 4 C px 285 -3.104958 11 C s Vector 81 Occ=0.000000D+00 E= 2.001457D-01 MO Center= 6.8D-01, 3.9D-01, 2.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -5.156157 7 C s 287 5.036077 11 C py 132 4.959748 5 C py 229 4.511898 9 C py 257 -4.100783 10 C px 537 4.014322 22 H s 103 -3.690505 4 C py 343 -3.537899 13 O s 314 3.459217 12 N s 199 -3.360416 8 C px Vector 82 Occ=0.000000D+00 E= 2.020892D-01 MO Center= 8.0D-02, 2.7D-01, 6.0D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.420642 2 N s 169 -4.288171 7 C s 132 3.878031 5 C py 230 2.974616 9 C pz 103 2.863699 4 C py 228 2.862914 9 C px 102 2.730118 4 C px 314 2.715350 12 N s 201 -2.624607 8 C pz 229 2.448913 9 C py Vector 83 Occ=0.000000D+00 E= 2.074490D-01 MO Center= -2.0D-01, -5.4D-01, 7.0D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 6.146937 7 C s 43 5.300704 2 N s 287 -3.730730 11 C py 14 -3.151492 1 O s 132 -3.126448 5 C py 537 -2.995975 22 H s 103 2.881655 4 C py 527 -2.657412 21 H s 258 2.396237 10 C py 430 -2.406315 16 N s Vector 84 Occ=0.000000D+00 E= 2.080438D-01 MO Center= -2.7D-01, -2.5D-01, -8.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.593957 7 C s 314 9.185622 12 N s 133 7.224521 5 C pz 257 -7.122627 10 C px 130 -5.417514 5 C s 131 -3.803997 5 C px 517 -3.657085 20 H s 228 3.627454 9 C px 372 -3.118099 14 O s 201 -2.409158 8 C pz Vector 85 Occ=0.000000D+00 E= 2.156612D-01 MO Center= 6.4D-01, -8.8D-01, -5.2D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.957176 7 C s 287 6.286559 11 C py 130 -6.189177 5 C s 537 5.658669 22 H s 199 5.305276 8 C px 286 -4.177058 11 C px 133 4.143832 5 C pz 430 4.142779 16 N s 257 3.523209 10 C px 103 -3.365668 4 C py Vector 86 Occ=0.000000D+00 E= 2.193930D-01 MO Center= -7.9D-01, -8.6D-01, -7.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.528484 7 C s 286 -4.372103 11 C px 133 4.030555 5 C pz 149 -3.318791 6 H s 287 3.145375 11 C py 372 -2.984319 14 O s 527 -2.960240 21 H s 103 -2.940556 4 C py 259 -2.663969 10 C pz 132 2.638201 5 C py Vector 87 Occ=0.000000D+00 E= 2.249885D-01 MO Center= -1.1D+00, 4.3D-01, -4.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.542056 7 C s 130 -10.916639 5 C s 131 7.242514 5 C px 149 5.736554 6 H s 172 5.196831 7 C pz 201 5.207843 8 C pz 104 4.334323 4 C pz 101 -3.950482 4 C s 198 -3.889256 8 C s 227 -3.723655 9 C s Vector 88 Occ=0.000000D+00 E= 2.281472D-01 MO Center= -1.8D-01, -5.8D-02, -3.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.265960 22 H s 43 -4.721568 2 N s 286 -4.461360 11 C px 287 4.380866 11 C py 430 -4.288958 16 N s 133 3.766764 5 C pz 169 3.761389 7 C s 507 3.388583 19 H s 172 3.166468 7 C pz 103 -3.041204 4 C py Vector 89 Occ=0.000000D+00 E= 2.369138D-01 MO Center= 3.8D-01, -1.5D-01, 4.6D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.544232 12 N s 259 -7.013073 10 C pz 169 -6.541648 7 C s 229 6.538328 9 C py 102 -5.315470 4 C px 372 -5.122744 14 O s 200 -5.012730 8 C py 103 -4.608888 4 C py 257 -4.557949 10 C px 43 -3.872364 2 N s Vector 90 Occ=0.000000D+00 E= 2.415992D-01 MO Center= 3.5D-01, -4.0D-01, -4.0D-03, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 201 6.121898 8 C pz 230 -5.604802 9 C pz 169 -5.480812 7 C s 200 -5.443660 8 C py 372 -3.416566 14 O s 104 -3.367466 4 C pz 488 3.240477 18 O s 133 -3.058846 5 C pz 259 2.861906 10 C pz 537 -2.766753 22 H s Vector 91 Occ=0.000000D+00 E= 2.460675D-01 MO Center= -7.9D-01, 3.2D-01, -1.6D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.259147 7 C s 430 -7.766796 16 N s 131 7.191597 5 C px 517 7.139739 20 H s 507 -6.421713 19 H s 200 6.262006 8 C py 170 -5.986640 7 C px 133 4.527850 5 C pz 488 4.162882 18 O s 130 -3.954797 5 C s Vector 92 Occ=0.000000D+00 E= 2.479395D-01 MO Center= 7.0D-01, 3.4D-01, -2.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.331955 2 N s 314 5.564779 12 N s 229 -5.309444 9 C py 102 5.262088 4 C px 131 -5.102081 5 C px 103 4.821858 4 C py 287 -4.747308 11 C py 343 -4.345202 13 O s 169 3.978267 7 C s 430 3.977840 16 N s Vector 93 Occ=0.000000D+00 E= 2.511424D-01 MO Center= -7.3D-01, -1.6D-01, -9.7D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.010321 7 C s 430 -6.893573 16 N s 527 6.890569 21 H s 130 -6.745290 5 C s 200 5.930769 8 C py 43 5.745039 2 N s 14 -5.693876 1 O s 133 5.598875 5 C pz 171 -4.876453 7 C py 104 4.655295 4 C pz Vector 94 Occ=0.000000D+00 E= 2.539333D-01 MO Center= 3.7D-02, 8.7D-01, -1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.563922 16 N s 199 7.400653 8 C px 229 6.676478 9 C py 131 -5.871781 5 C px 200 -5.823704 8 C py 287 5.680255 11 C py 258 -5.317610 10 C py 170 5.074528 7 C px 517 -4.936840 20 H s 316 4.858305 12 N py Vector 95 Occ=0.000000D+00 E= 2.570499D-01 MO Center= -2.2D-01, -3.7D-01, -4.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.801186 7 C s 133 11.762407 5 C pz 257 10.939438 10 C px 314 -7.447985 12 N s 199 7.126372 8 C px 130 -6.087411 5 C s 288 5.869288 11 C pz 102 5.778525 4 C px 149 5.393929 6 H s 104 -5.189999 4 C pz Vector 96 Occ=0.000000D+00 E= 2.603889D-01 MO Center= -2.4D-01, 8.0D-01, -1.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 10.535023 9 C px 257 -8.808903 10 C px 459 -8.170044 17 O s 431 7.237267 16 N px 169 7.085118 7 C s 488 6.712773 18 O s 131 6.518089 5 C px 199 -6.408519 8 C px 314 5.663482 12 N s 432 4.990462 16 N py Vector 97 Occ=0.000000D+00 E= 2.611714D-01 MO Center= 5.3D-01, -3.7D-01, -4.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 11.733557 12 N s 430 6.563366 16 N s 200 -5.539418 8 C py 537 -5.193160 22 H s 257 -4.823999 10 C px 72 4.044645 3 O s 103 -3.988176 4 C py 43 -3.949187 2 N s 372 -3.903827 14 O s 507 3.610465 19 H s Vector 98 Occ=0.000000D+00 E= 2.721548D-01 MO Center= -4.5D-01, -2.7D-01, -3.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.703160 7 C s 130 -11.984335 5 C s 133 8.577849 5 C pz 172 8.514343 7 C pz 286 6.433923 11 C px 103 -6.002195 4 C py 287 5.066737 11 C py 228 4.633957 9 C px 198 -4.403920 8 C s 101 -4.204418 4 C s Vector 99 Occ=0.000000D+00 E= 2.807217D-01 MO Center= -6.6D-01, 1.7D-01, -1.0D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.618730 16 N s 200 -11.951373 8 C py 43 -11.634111 2 N s 103 -10.364134 4 C py 199 8.521477 8 C px 14 5.089491 1 O s 132 4.883691 5 C py 459 -4.674603 17 O s 488 -4.162592 18 O s 169 3.656540 7 C s Vector 100 Occ=0.000000D+00 E= 2.863304D-01 MO Center= -4.2D-01, -4.2D-02, -2.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.581911 2 N s 430 9.191179 16 N s 200 -6.272046 8 C py 131 5.503807 5 C px 149 4.844965 6 H s 459 -4.826348 17 O s 316 4.556399 12 N py 256 -4.490005 10 C s 286 4.423876 11 C px 14 -4.318411 1 O s Vector 101 Occ=0.000000D+00 E= 2.888512D-01 MO Center= -6.1D-01, 7.6D-02, -6.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 43.662228 7 C s 133 21.161736 5 C pz 130 -19.026822 5 C s 430 15.078865 16 N s 172 11.611817 7 C pz 199 10.557315 8 C px 43 10.137216 2 N s 14 -7.615677 1 O s 132 -7.557115 5 C py 256 -7.385065 10 C s Vector 102 Occ=0.000000D+00 E= 2.947594D-01 MO Center= -3.4D-01, -7.2D-01, -1.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.589617 2 N s 169 20.200454 7 C s 102 16.881639 4 C px 103 16.435792 4 C py 257 15.211921 10 C px 130 -13.020304 5 C s 314 -9.559298 12 N s 104 8.962854 4 C pz 199 8.896388 8 C px 430 8.936884 16 N s Vector 103 Occ=0.000000D+00 E= 2.957623D-01 MO Center= -4.8D-01, 1.7D-01, -3.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 12.443509 12 N s 257 -9.015959 10 C px 130 -7.437143 5 C s 229 -4.666429 9 C py 169 4.470683 7 C s 372 -4.487619 14 O s 488 -4.127135 18 O s 430 4.050897 16 N s 259 -3.930589 10 C pz 432 -3.921410 16 N py Vector 104 Occ=0.000000D+00 E= 2.963189D-01 MO Center= 2.1D-01, -4.5D-01, -4.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 18.199081 10 C px 314 -15.566453 12 N s 169 13.445485 7 C s 286 -10.870228 11 C px 199 10.348242 8 C px 102 10.185007 4 C px 133 9.715313 5 C pz 430 7.887936 16 N s 44 -7.489378 2 N px 228 -7.171216 9 C px Vector 105 Occ=0.000000D+00 E= 2.997366D-01 MO Center= -1.3D-01, -4.8D-03, -5.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 11.469907 12 N s 133 9.191129 5 C pz 169 8.147313 7 C s 130 -6.600605 5 C s 257 -6.481094 10 C px 104 -5.786062 4 C pz 259 -5.637828 10 C pz 430 4.808689 16 N s 230 4.563138 9 C pz 287 4.535461 11 C py Vector 106 Occ=0.000000D+00 E= 3.025568D-01 MO Center= -2.4D-01, -9.5D-01, -3.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.745224 7 C s 133 15.079201 5 C pz 314 10.808468 12 N s 130 -9.246188 5 C s 430 -8.985621 16 N s 257 -8.126053 10 C px 200 7.958922 8 C py 44 -7.570231 2 N px 259 -7.128813 10 C pz 72 -6.189570 3 O s Vector 107 Occ=0.000000D+00 E= 3.121962D-01 MO Center= 8.0D-01, -2.2D-01, 3.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -13.395536 16 N s 314 13.139923 12 N s 257 -8.558233 10 C px 200 8.478485 8 C py 199 -7.730285 8 C px 43 -7.226377 2 N s 229 -6.597497 9 C py 103 -5.760924 4 C py 131 -5.367942 5 C px 488 5.320462 18 O s Vector 108 Occ=0.000000D+00 E= 3.175750D-01 MO Center= 8.4D-01, -4.3D-01, -9.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.844822 16 N s 169 5.797345 7 C s 102 3.850433 4 C px 131 -3.591534 5 C px 130 -3.463468 5 C s 199 3.339968 8 C px 200 -3.204074 8 C py 488 -2.976030 18 O s 537 -2.740241 22 H s 170 2.253999 7 C px Vector 109 Occ=0.000000D+00 E= 3.225725D-01 MO Center= -5.8D-01, 3.2D-01, 5.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.062203 2 N s 102 9.818149 4 C px 459 -7.743780 17 O s 286 -7.126437 11 C px 430 7.091008 16 N s 72 -6.983656 3 O s 431 6.920887 16 N px 132 6.873134 5 C py 131 -6.454504 5 C px 104 5.788547 4 C pz Vector 110 Occ=0.000000D+00 E= 3.283968D-01 MO Center= -6.9D-01, 2.6D-01, -3.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.418496 16 N s 200 -13.098306 8 C py 132 9.872685 5 C py 103 -9.343699 4 C py 43 -9.296961 2 N s 459 -7.850155 17 O s 199 5.218971 8 C px 258 -4.361546 10 C py 432 4.275493 16 N py 14 4.229102 1 O s Vector 111 Occ=0.000000D+00 E= 3.314883D-01 MO Center= -2.6D-01, 1.6D-01, -1.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.111076 7 C s 43 14.195871 2 N s 130 -14.185455 5 C s 133 12.256854 5 C pz 199 8.889030 8 C px 102 7.578741 4 C px 172 6.925146 7 C pz 256 -6.509884 10 C s 430 6.181960 16 N s 101 -5.592360 4 C s Vector 112 Occ=0.000000D+00 E= 3.367931D-01 MO Center= -3.4D-01, -2.2D-01, -3.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.541424 7 C s 430 15.783166 16 N s 133 11.476480 5 C pz 130 -11.198079 5 C s 199 10.500851 8 C px 132 -7.387038 5 C py 172 6.488397 7 C pz 258 -4.630608 10 C py 256 -4.233014 10 C s 104 -4.190233 4 C pz Vector 113 Occ=0.000000D+00 E= 3.455335D-01 MO Center= -5.5D-01, 4.1D-01, -3.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.947002 16 N s 169 5.772071 7 C s 133 5.384794 5 C pz 104 -4.194279 4 C pz 194 -3.937880 8 C s 103 -3.211694 4 C py 200 -3.101988 8 C py 201 -3.032363 8 C pz 43 -2.749911 2 N s 102 -2.607710 4 C px Vector 114 Occ=0.000000D+00 E= 3.555328D-01 MO Center= 6.7D-02, -4.6D-03, 2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.312289 2 N s 169 13.176645 7 C s 133 7.063200 5 C pz 130 -6.812991 5 C s 228 4.438010 9 C px 286 4.151177 11 C px 431 4.120274 16 N px 14 -4.030187 1 O s 200 3.953626 8 C py 257 -3.697010 10 C px Vector 115 Occ=0.000000D+00 E= 3.574906D-01 MO Center= 9.9D-01, 1.6D-01, 4.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.203683 7 C s 133 10.413849 5 C pz 316 -9.905387 12 N py 228 8.225425 9 C px 372 -7.008185 14 O s 257 -6.148389 10 C px 343 6.027681 13 O s 130 -5.124411 5 C s 200 5.081144 8 C py 102 5.022610 4 C px Vector 116 Occ=0.000000D+00 E= 3.605666D-01 MO Center= -1.2D-01, 3.0D-01, 3.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 6.458472 18 O s 132 6.407681 5 C py 431 6.162436 16 N px 314 -5.422797 12 N s 459 -4.811558 17 O s 286 4.753870 11 C px 430 -4.669642 16 N s 432 4.578744 16 N py 199 -4.130910 8 C px 433 3.704056 16 N pz Vector 117 Occ=0.000000D+00 E= 3.666847D-01 MO Center= -3.8D-02, -1.6D-01, 2.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 11.954132 16 N s 257 9.396482 10 C px 199 8.672026 8 C px 169 7.443757 7 C s 132 -6.270166 5 C py 287 -6.025104 11 C py 228 -5.464845 9 C px 200 -5.278485 8 C py 488 -5.186852 18 O s 201 4.832636 8 C pz Vector 118 Occ=0.000000D+00 E= 3.681541D-01 MO Center= 4.1D-02, -6.1D-01, -6.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.935499 16 N s 287 10.584789 11 C py 132 -10.326842 5 C py 44 7.796857 2 N px 169 7.579939 7 C s 72 6.725380 3 O s 488 -6.409361 18 O s 258 -6.304689 10 C py 171 5.504767 7 C py 130 -5.456127 5 C s Vector 119 Occ=0.000000D+00 E= 3.763698D-01 MO Center= -6.5D-01, 1.7D-01, -1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.606002 2 N s 103 8.392750 4 C py 229 -7.775542 9 C py 258 6.133011 10 C py 430 5.532284 16 N s 104 5.283708 4 C pz 287 -4.445112 11 C py 230 -4.414607 9 C pz 102 4.336491 4 C px 132 -4.349562 5 C py Vector 120 Occ=0.000000D+00 E= 3.812595D-01 MO Center= -5.2D-01, -3.3D-01, 3.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.168281 2 N s 102 9.334089 4 C px 169 9.003236 7 C s 44 -6.918577 2 N px 201 6.607569 8 C pz 314 6.054413 12 N s 72 -5.814577 3 O s 130 -5.562312 5 C s 132 5.353793 5 C py 286 -4.983821 11 C px Vector 121 Occ=0.000000D+00 E= 3.831257D-01 MO Center= -7.3D-02, -1.6D-01, -5.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.536525 7 C s 200 6.822088 8 C py 229 -5.981715 9 C py 257 5.800302 10 C px 132 -5.190293 5 C py 430 -5.019957 16 N s 258 4.775564 10 C py 259 4.672865 10 C pz 314 -4.653266 12 N s 104 3.898705 4 C pz Vector 122 Occ=0.000000D+00 E= 3.905696D-01 MO Center= 7.1D-01, -3.6D-01, 2.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.389033 7 C s 130 -10.284414 5 C s 314 10.231510 12 N s 286 -7.856814 11 C px 44 -7.606955 2 N px 102 7.363939 4 C px 132 6.925330 5 C py 256 -6.277750 10 C s 72 -5.984377 3 O s 430 5.970734 16 N s Vector 123 Occ=0.000000D+00 E= 3.940209D-01 MO Center= -3.8D-01, 2.7D-01, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.627526 7 C s 131 -6.340994 5 C px 133 6.287966 5 C pz 102 4.287143 4 C px 130 -3.673437 5 C s 165 3.675895 7 C s 228 -3.524469 9 C px 317 3.390989 12 N pz 149 -3.261516 6 H s 433 -2.929022 16 N pz Vector 124 Occ=0.000000D+00 E= 4.012578D-01 MO Center= -1.2D-02, 2.1D-02, 2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 7.246021 5 C px 257 6.701349 10 C px 430 -5.581502 16 N s 287 4.815107 11 C py 314 -3.970844 12 N s 169 -3.683874 7 C s 230 -3.551368 9 C pz 103 -3.466901 4 C py 44 3.432237 2 N px 72 3.442668 3 O s Vector 125 Occ=0.000000D+00 E= 4.053025D-01 MO Center= 3.9D-01, -1.6D-01, 4.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 8.463297 5 C py 131 -5.525134 5 C px 287 5.370831 11 C py 43 4.955736 2 N s 103 -4.776809 4 C py 314 -4.713733 12 N s 102 4.255304 4 C px 200 -3.822464 8 C py 169 -3.651700 7 C s 45 3.460867 2 N py Vector 126 Occ=0.000000D+00 E= 4.084433D-01 MO Center= 8.4D-01, 4.9D-01, 3.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 229 -8.463776 9 C py 200 7.764058 8 C py 316 -7.521715 12 N py 314 -7.066501 12 N s 286 -6.204028 11 C px 343 6.147792 13 O s 132 -4.972765 5 C py 259 -4.988082 10 C pz 317 4.943897 12 N pz 44 -4.710271 2 N px Vector 127 Occ=0.000000D+00 E= 4.108277D-01 MO Center= -3.4D-01, 5.6D-01, -1.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.776456 7 C s 133 7.157777 5 C pz 130 -6.104234 5 C s 257 -4.965875 10 C px 431 -4.736705 16 N px 488 -4.653243 18 O s 201 -4.171435 8 C pz 286 4.173787 11 C px 43 3.981177 2 N s 230 3.875699 9 C pz Vector 128 Occ=0.000000D+00 E= 4.115341D-01 MO Center= -3.8D-01, 2.9D-01, -1.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.707301 7 C s 286 7.890046 11 C px 133 7.243559 5 C pz 257 -5.636075 10 C px 102 -4.886835 4 C px 130 -4.829917 5 C s 228 4.801797 9 C px 229 -3.959246 9 C py 131 3.858218 5 C px 488 3.722676 18 O s Vector 129 Occ=0.000000D+00 E= 4.156155D-01 MO Center= 2.4D-02, 2.5D-01, -8.1D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 9.231652 8 C px 431 -7.313573 16 N px 228 -6.547535 9 C px 46 -5.588378 2 N pz 488 -5.465651 18 O s 131 -5.271358 5 C px 132 4.833738 5 C py 72 -4.784758 3 O s 104 4.376962 4 C pz 43 4.347646 2 N s Vector 130 Occ=0.000000D+00 E= 4.226189D-01 MO Center= -4.2D-01, -2.5D-01, -2.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.556800 7 C s 130 -13.840537 5 C s 430 10.337313 16 N s 286 8.704180 11 C px 172 7.596416 7 C pz 131 6.721040 5 C px 256 -6.150194 10 C s 101 -5.929875 4 C s 201 5.714064 8 C pz 199 5.482241 8 C px Vector 131 Occ=0.000000D+00 E= 4.302335D-01 MO Center= 7.1D-01, 5.3D-01, 4.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 10.975288 5 C py 200 -8.449805 8 C py 432 7.520756 16 N py 103 -5.568724 4 C py 317 5.273290 12 N pz 130 5.191387 5 C s 102 -4.829276 4 C px 259 -4.686901 10 C pz 459 -4.623418 17 O s 286 3.858619 11 C px Vector 132 Occ=0.000000D+00 E= 4.318162D-01 MO Center= -2.5D-01, 1.1D+00, 2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 201 11.733209 8 C pz 133 -10.103323 5 C pz 230 -7.863731 9 C pz 257 -6.790470 10 C px 199 -6.226539 8 C px 228 6.229283 9 C px 169 -6.110756 7 C s 102 -5.836114 4 C px 433 -5.631200 16 N pz 43 -5.579055 2 N s Vector 133 Occ=0.000000D+00 E= 4.332877D-01 MO Center= 6.1D-02, 5.1D-01, -6.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.006511 7 C s 228 7.177542 9 C px 229 -6.146174 9 C py 199 -5.667725 8 C px 258 5.288554 10 C py 316 -4.374129 12 N py 130 -4.089028 5 C s 401 3.738161 15 O s 433 3.687999 16 N pz 546 -3.627826 23 H s Vector 134 Occ=0.000000D+00 E= 4.382667D-01 MO Center= 5.6D-01, 5.4D-02, 2.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.828560 7 C s 130 -10.552001 5 C s 287 8.413470 11 C py 200 6.725656 8 C py 315 6.588367 12 N px 257 -6.524544 10 C px 314 -6.086349 12 N s 133 5.800714 5 C pz 102 5.613075 4 C px 165 4.885302 7 C s Vector 135 Occ=0.000000D+00 E= 4.391094D-01 MO Center= -3.3D-02, -1.3D-01, 9.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 10.981194 8 C px 228 -9.812254 9 C px 103 -8.528155 4 C py 200 -7.393687 8 C py 314 -6.544906 12 N s 132 5.747358 5 C py 45 5.495000 2 N py 104 -5.415727 4 C pz 257 5.366372 10 C px 230 -4.740164 9 C pz Vector 136 Occ=0.000000D+00 E= 4.426183D-01 MO Center= 5.3D-01, 5.2D-02, 1.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 19.167367 10 C px 102 16.102484 4 C px 286 -13.027312 11 C px 199 11.228342 8 C px 228 -10.140050 9 C px 169 9.995285 7 C s 44 -9.568750 2 N px 259 8.441136 10 C pz 130 -7.783792 5 C s 230 -7.699683 9 C pz Vector 137 Occ=0.000000D+00 E= 4.472515D-01 MO Center= 2.2D-01, 3.1D-01, 1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 8.247428 23 H s 169 7.696929 7 C s 259 -7.528765 10 C pz 430 -7.128302 16 N s 316 -6.055245 12 N py 43 5.911693 2 N s 133 5.417882 5 C pz 230 5.082748 9 C pz 287 4.928749 11 C py 44 4.834836 2 N px Vector 138 Occ=0.000000D+00 E= 4.512609D-01 MO Center= 4.7D-01, 6.9D-02, -2.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.496261 10 C px 286 -9.697254 11 C px 169 -9.091763 7 C s 104 -7.151204 4 C pz 130 6.206375 5 C s 316 -5.855154 12 N py 401 -5.564613 15 O s 228 -5.361602 9 C px 201 5.284606 8 C pz 258 5.147259 10 C py Vector 139 Occ=0.000000D+00 E= 4.542787D-01 MO Center= 8.9D-02, -3.5D-01, 1.7D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 10.803633 8 C py 432 -7.704773 16 N py 287 7.087561 11 C py 103 -6.963212 4 C py 45 6.908619 2 N py 314 -4.630911 12 N s 546 4.577570 23 H s 430 -4.496895 16 N s 14 4.365266 1 O s 257 -4.051739 10 C px Vector 140 Occ=0.000000D+00 E= 4.618448D-01 MO Center= 3.2D-01, -8.9D-01, 2.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 258 7.676240 10 C py 401 -6.280747 15 O s 104 5.764893 4 C pz 287 -4.967704 11 C py 169 -4.621137 7 C s 229 -4.610986 9 C py 228 4.472254 9 C px 200 4.313531 8 C py 45 4.291548 2 N py 431 3.841438 16 N px Vector 141 Occ=0.000000D+00 E= 4.637180D-01 MO Center= -2.3D-01, -2.2D-01, 3.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 15.100772 5 C py 401 9.130394 15 O s 200 -9.070964 8 C py 103 -7.678879 4 C py 287 7.252677 11 C py 45 6.674295 2 N py 432 6.362238 16 N py 546 -6.150344 23 H s 97 -5.539142 4 C s 199 -5.095366 8 C px Vector 142 Occ=0.000000D+00 E= 4.711292D-01 MO Center= 5.9D-01, -7.7D-01, -1.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.656691 4 C s 43 6.220736 2 N s 132 6.074499 5 C py 431 4.596557 16 N px 228 4.410398 9 C px 102 4.266872 4 C px 432 4.230877 16 N py 343 3.965816 13 O s 252 -3.837932 10 C s 130 -3.741700 5 C s Vector 143 Occ=0.000000D+00 E= 4.745164D-01 MO Center= 5.3D-02, 3.9D-02, 8.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 11.658090 11 C px 44 11.225963 2 N px 169 10.219137 7 C s 316 9.257452 12 N py 430 8.793769 16 N s 287 8.327335 11 C py 102 -7.859300 4 C px 133 7.580804 5 C pz 257 -7.572168 10 C px 14 -7.183783 1 O s Vector 144 Occ=0.000000D+00 E= 4.781855D-01 MO Center= 2.4D-01, 2.7D-01, 1.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 9.654210 8 C py 228 8.918965 9 C px 132 -8.230037 5 C py 199 -8.017012 8 C px 43 7.363148 2 N s 316 -7.004638 12 N py 229 -6.778188 9 C py 431 6.791177 16 N px 103 6.696886 4 C py 45 -6.461503 2 N py Vector 145 Occ=0.000000D+00 E= 4.877509D-01 MO Center= 6.1D-02, 6.6D-02, -1.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 13.179034 16 N s 401 8.450332 15 O s 286 -8.171174 11 C px 102 7.836170 4 C px 199 7.471783 8 C px 431 -7.287763 16 N px 132 -7.056231 5 C py 488 -6.941509 18 O s 258 6.837116 10 C py 257 6.740726 10 C px Vector 146 Occ=0.000000D+00 E= 4.982241D-01 MO Center= -3.4D-01, 3.5D-02, -9.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.716859 7 C s 314 15.089747 12 N s 43 11.772116 2 N s 130 -10.562158 5 C s 430 8.927026 16 N s 257 -8.335388 10 C px 459 -7.464159 17 O s 133 7.185108 5 C pz 372 -6.670506 14 O s 228 6.577458 9 C px Vector 147 Occ=0.000000D+00 E= 5.065134D-01 MO Center= 1.4D-01, -4.4D-01, -4.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 22.755551 2 N s 257 -12.307011 10 C px 314 11.186392 12 N s 132 9.593610 5 C py 229 9.219442 9 C py 287 8.728978 11 C py 14 -7.449434 1 O s 72 -7.333605 3 O s 401 -6.819809 15 O s 258 -6.335483 10 C py Vector 148 Occ=0.000000D+00 E= 5.072404D-01 MO Center= 3.0D-01, -3.7D-01, 2.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 20.253552 12 N s 343 -10.081022 13 O s 200 8.582847 8 C py 43 8.316037 2 N s 372 -7.344696 14 O s 72 -6.749935 3 O s 430 -6.208954 16 N s 432 -6.148158 16 N py 130 -6.079968 5 C s 257 -5.750260 10 C px Vector 149 Occ=0.000000D+00 E= 5.191941D-01 MO Center= 1.1D+00, -6.2D-01, 5.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 26.269059 12 N s 257 -14.554008 10 C px 169 13.751524 7 C s 43 -12.114332 2 N s 200 10.970256 8 C py 372 -10.410242 14 O s 130 -9.066529 5 C s 315 8.311169 12 N px 430 -7.841813 16 N s 259 -7.437423 10 C pz Vector 150 Occ=0.000000D+00 E= 5.208622D-01 MO Center= -2.7D-01, 4.6D-01, 1.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.412685 7 C s 133 13.209631 5 C pz 200 -11.192092 8 C py 199 10.278554 8 C px 314 9.941592 12 N s 130 -9.059573 5 C s 432 7.414529 16 N py 430 6.797709 16 N s 43 -6.567583 2 N s 372 -5.513178 14 O s Vector 151 Occ=0.000000D+00 E= 5.371992D-01 MO Center= -1.0D+00, 4.7D-01, -2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.312401 16 N s 488 -9.100694 18 O s 43 -8.165892 2 N s 132 -7.200440 5 C py 199 7.132682 8 C px 431 -7.074455 16 N px 14 6.538570 1 O s 459 -6.260803 17 O s 257 5.856459 10 C px 126 5.018637 5 C s Vector 152 Occ=0.000000D+00 E= 5.457507D-01 MO Center= -6.2D-01, -2.8D-01, -6.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 28.057490 2 N s 430 -19.263146 16 N s 169 18.816889 7 C s 103 14.370206 4 C py 102 12.773725 4 C px 314 -12.277859 12 N s 257 11.798858 10 C px 14 -11.718669 1 O s 401 11.569311 15 O s 459 9.888830 17 O s Vector 153 Occ=0.000000D+00 E= 5.570554D-01 MO Center= -1.0D-01, 3.2D-01, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 16.905917 12 N s 257 -14.886961 10 C px 169 -14.169603 7 C s 126 11.418428 5 C s 343 -9.492556 13 O s 133 -9.102483 5 C pz 252 -7.969432 10 C s 102 -7.594252 4 C px 199 -7.587469 8 C px 223 -7.601163 9 C s Vector 154 Occ=0.000000D+00 E= 5.675870D-01 MO Center= -1.9D-01, 7.1D-02, -4.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.709336 16 N s 488 -12.510554 18 O s 281 -10.959065 11 C s 200 -9.259876 8 C py 169 -8.276560 7 C s 229 7.164788 9 C py 43 -6.958474 2 N s 258 -6.956658 10 C py 314 6.691609 12 N s 257 -6.360832 10 C px Vector 155 Occ=0.000000D+00 E= 5.738006D-01 MO Center= 5.0D-01, 8.0D-02, -6.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.318857 16 N s 488 -12.249670 18 O s 343 -11.661235 13 O s 372 11.099899 14 O s 316 9.962089 12 N py 43 -8.170572 2 N s 200 -7.029573 8 C py 103 -6.949222 4 C py 431 -6.649039 16 N px 126 6.305975 5 C s Vector 156 Occ=0.000000D+00 E= 5.806151D-01 MO Center= -4.4D-01, -9.7D-01, -6.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 33.937952 2 N s 72 -19.671242 3 O s 103 14.771766 4 C py 102 14.056406 4 C px 44 -11.222198 2 N px 130 -7.943317 5 C s 169 7.420001 7 C s 281 -6.974869 11 C s 372 6.807186 14 O s 287 -6.692533 11 C py Vector 157 Occ=0.000000D+00 E= 5.885202D-01 MO Center= 7.5D-02, 6.0D-01, -2.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 36.010397 16 N s 169 20.834387 7 C s 199 16.957249 8 C px 343 15.182351 13 O s 488 -14.385494 18 O s 200 -13.858877 8 C py 257 13.420451 10 C px 130 -11.422788 5 C s 459 -9.427565 17 O s 316 -9.151198 12 N py Vector 158 Occ=0.000000D+00 E= 6.008910D-01 MO Center= -9.9D-01, 1.9D-01, -7.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 -20.979155 17 O s 169 20.720001 7 C s 133 15.199977 5 C pz 488 15.075915 18 O s 431 14.885886 16 N px 14 -11.618913 1 O s 432 11.665977 16 N py 228 10.553748 9 C px 257 -9.499199 10 C px 72 9.367756 3 O s Vector 159 Occ=0.000000D+00 E= 6.037306D-01 MO Center= -3.9D-01, -2.8D-01, -9.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 16.782712 12 N s 257 -10.127786 10 C px 43 9.518567 2 N s 72 -9.155517 3 O s 169 -8.917717 7 C s 372 -7.937609 14 O s 459 7.465384 17 O s 430 -7.004119 16 N s 199 -6.035511 8 C px 126 -5.411420 5 C s Vector 160 Occ=0.000000D+00 E= 6.073630D-01 MO Center= 9.6D-01, 3.5D-01, 3.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 18.804530 13 O s 430 -18.558582 16 N s 372 -17.490795 14 O s 316 -15.634286 12 N py 459 13.418153 17 O s 126 11.253819 5 C s 200 9.374272 8 C py 317 8.879541 12 N pz 286 -8.577084 11 C px 102 8.458298 4 C px Vector 161 Occ=0.000000D+00 E= 6.139919D-01 MO Center= -5.6D-02, 7.5D-02, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 27.512033 16 N s 169 19.290423 7 C s 126 11.806422 5 C s 130 -11.581531 5 C s 194 -10.977752 8 C s 459 -10.935423 17 O s 199 10.025640 8 C px 97 -9.004040 4 C s 43 8.903152 2 N s 314 -8.832299 12 N s Vector 162 Occ=0.000000D+00 E= 6.195472D-01 MO Center= -5.8D-01, -8.4D-01, -7.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 17.782479 1 O s 169 -16.164701 7 C s 44 -15.357642 2 N px 132 14.941933 5 C py 72 -12.404049 3 O s 286 -11.364181 11 C px 133 -9.908758 5 C pz 200 -8.698936 8 C py 257 8.598736 10 C px 281 8.065668 11 C s Vector 163 Occ=0.000000D+00 E= 6.376711D-01 MO Center= -2.7D-01, 2.4D-01, -9.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 16.999183 18 O s 459 -14.788133 17 O s 14 14.425997 1 O s 72 -13.702349 3 O s 431 13.007355 16 N px 44 -12.848145 2 N px 132 10.649706 5 C py 432 8.169051 16 N py 228 7.866219 9 C px 433 7.074747 16 N pz Vector 164 Occ=0.000000D+00 E= 6.389658D-01 MO Center= -6.8D-01, -1.0D+00, -5.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 15.535369 3 O s 14 -13.073827 1 O s 44 11.760748 2 N px 169 -10.094380 7 C s 126 7.863366 5 C s 45 -6.915576 2 N py 132 -6.929499 5 C py 133 -6.390256 5 C pz 43 -6.281736 2 N s 165 -6.171570 7 C s Vector 165 Occ=0.000000D+00 E= 6.455187D-01 MO Center= -2.7D-01, -8.9D-02, -2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 14.358635 17 O s 488 -11.633823 18 O s 431 -9.688767 16 N px 169 8.339507 7 C s 432 -7.406961 16 N py 44 -6.928622 2 N px 14 5.683064 1 O s 223 -5.639822 9 C s 401 5.468876 15 O s 72 -5.415925 3 O s Vector 166 Occ=0.000000D+00 E= 6.537617D-01 MO Center= 1.1D-01, -2.0D-01, -4.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.423313 7 C s 252 -10.652910 10 C s 14 9.934330 1 O s 44 -8.854350 2 N px 133 8.384794 5 C pz 72 -8.259922 3 O s 126 7.749396 5 C s 223 7.489503 9 C s 130 -6.861193 5 C s 131 -6.452146 5 C px Vector 167 Occ=0.000000D+00 E= 6.598618D-01 MO Center= -5.6D-01, 7.8D-02, -1.0D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 13.117793 17 O s 430 -9.691318 16 N s 431 -8.858508 16 N px 200 7.946719 8 C py 194 7.679086 8 C s 43 -7.639404 2 N s 488 -7.457184 18 O s 252 -7.412298 10 C s 132 -7.194519 5 C py 169 6.874931 7 C s Vector 168 Occ=0.000000D+00 E= 6.702026D-01 MO Center= -1.0D+00, -1.9D-01, -9.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.089608 2 N s 97 -9.631581 4 C s 103 7.468228 4 C py 14 -7.265642 1 O s 165 -7.067375 7 C s 252 -4.681171 10 C s 430 4.526630 16 N s 223 4.385800 9 C s 257 3.981391 10 C px 199 3.792906 8 C px Vector 169 Occ=0.000000D+00 E= 6.723901D-01 MO Center= -1.1D+00, 3.1D-01, -4.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.234689 7 C s 194 9.308710 8 C s 43 9.085418 2 N s 97 -7.665312 4 C s 459 7.020818 17 O s 165 6.920278 7 C s 430 -6.196672 16 N s 133 5.992741 5 C pz 130 -5.703110 5 C s 102 5.650189 4 C px Vector 170 Occ=0.000000D+00 E= 6.742445D-01 MO Center= -6.0D-01, 2.4D-02, -1.1D+00, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.531800 7 C s 97 9.601220 4 C s 314 8.890504 12 N s 133 8.331642 5 C pz 130 -7.050838 5 C s 431 -6.327977 16 N px 488 -5.987718 18 O s 199 4.948817 8 C px 165 4.885572 7 C s 223 -4.778544 9 C s Vector 171 Occ=0.000000D+00 E= 6.813619D-01 MO Center= -6.9D-01, -2.8D-01, -1.3D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 8.024630 2 N px 165 -7.656613 7 C s 72 7.178862 3 O s 14 -6.855019 1 O s 132 -6.495828 5 C py 286 5.125725 11 C px 102 -4.745836 4 C px 488 -4.627035 18 O s 430 4.266960 16 N s 169 -4.178709 7 C s Vector 172 Occ=0.000000D+00 E= 6.914741D-01 MO Center= -7.7D-02, -8.3D-02, -3.7D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 14.593655 16 N s 169 14.358801 7 C s 43 10.018883 2 N s 130 -8.832203 5 C s 133 8.415945 5 C pz 194 -8.200754 8 C s 199 8.006395 8 C px 131 -6.909594 5 C px 126 6.671938 5 C s 281 6.032797 11 C s Vector 173 Occ=0.000000D+00 E= 6.978889D-01 MO Center= -4.2D-01, 8.1D-01, -6.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.716942 3 O s 223 -8.396941 9 C s 431 8.358126 16 N px 44 7.785727 2 N px 132 7.686777 5 C py 314 -7.519202 12 N s 102 -7.130510 4 C px 459 -6.978340 17 O s 169 -6.873144 7 C s 488 6.620657 18 O s Vector 174 Occ=0.000000D+00 E= 7.150214D-01 MO Center= -2.0D-01, 9.5D-01, 5.8D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 9.263297 5 C py 546 -7.869398 23 H s 432 7.126896 16 N py 194 6.906155 8 C s 252 6.614824 10 C s 257 6.212172 10 C px 200 -5.896151 8 C py 430 -5.878974 16 N s 223 -5.376683 9 C s 401 5.309054 15 O s Vector 175 Occ=0.000000D+00 E= 7.259923D-01 MO Center= -5.8D-01, -3.9D-01, -4.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.739842 7 C s 126 -16.375670 5 C s 130 -9.731579 5 C s 165 8.513328 7 C s 97 8.317562 4 C s 102 7.918453 4 C px 133 7.740852 5 C pz 199 7.018495 8 C px 314 -6.552166 12 N s 257 6.365124 10 C px Vector 176 Occ=0.000000D+00 E= 7.327225D-01 MO Center= 3.3D-01, -1.1D-01, 5.2D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.410634 2 N s 97 -7.066358 4 C s 223 -6.210967 9 C s 401 5.419552 15 O s 103 4.577205 4 C py 200 -4.415748 8 C py 546 -4.351789 23 H s 372 4.325226 14 O s 14 -3.912015 1 O s 252 3.551508 10 C s Vector 177 Occ=0.000000D+00 E= 7.359721D-01 MO Center= -1.8D-01, 2.8D-01, -9.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 35.106270 7 C s 130 -15.095741 5 C s 133 11.841015 5 C pz 430 10.307459 16 N s 165 10.237501 7 C s 172 7.926958 7 C pz 102 7.247039 4 C px 198 -7.057881 8 C s 459 -6.978836 17 O s 199 6.505889 8 C px Vector 178 Occ=0.000000D+00 E= 7.410238D-01 MO Center= -1.6D-02, 5.2D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 9.891777 10 C s 546 -9.571031 23 H s 126 8.131632 5 C s 281 -7.354285 11 C s 194 -7.049046 8 C s 169 -6.748923 7 C s 430 5.130521 16 N s 286 -4.569880 11 C px 131 -4.442433 5 C px 257 4.237616 10 C px Vector 179 Occ=0.000000D+00 E= 7.469727D-01 MO Center= 1.1D-01, -2.2D-01, -1.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.422082 5 C s 169 9.187896 7 C s 314 8.390741 12 N s 133 6.791969 5 C pz 43 5.980456 2 N s 546 5.509694 23 H s 72 -5.352138 3 O s 131 -5.141278 5 C px 401 -5.118636 15 O s 102 4.960508 4 C px Vector 180 Occ=0.000000D+00 E= 7.614838D-01 MO Center= 2.6D-01, 1.4D-01, -2.9D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 12.047443 12 N s 200 -7.642027 8 C py 223 -6.808720 9 C s 281 5.885995 11 C s 97 -5.315583 4 C s 287 -4.972215 11 C py 546 -4.655695 23 H s 401 4.593145 15 O s 310 -4.288954 12 N s 432 4.309516 16 N py Vector 181 Occ=0.000000D+00 E= 7.681535D-01 MO Center= -1.2D+00, -6.4D-02, -1.6D+00, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 29.859034 7 C s 165 12.250640 7 C s 130 -11.546756 5 C s 131 8.495058 5 C px 286 5.821438 11 C px 516 -5.736115 20 H s 172 5.330328 7 C pz 506 -5.076986 19 H s 148 4.851658 6 H s 526 -4.650759 21 H s Vector 182 Occ=0.000000D+00 E= 7.799699D-01 MO Center= 1.0D-01, -6.7D-01, -9.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.863136 7 C s 130 -10.511867 5 C s 43 9.716503 2 N s 546 -8.758799 23 H s 287 -8.588105 11 C py 430 8.630883 16 N s 199 7.110215 8 C px 536 -6.981709 22 H s 133 6.828862 5 C pz 102 6.615781 4 C px Vector 183 Occ=0.000000D+00 E= 7.964236D-01 MO Center= 3.2D-01, -1.0D-01, 1.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.506282 5 C s 130 7.385234 5 C s 252 -5.882944 10 C s 223 5.373527 9 C s 310 5.111201 12 N s 102 -5.078549 4 C px 169 -5.032030 7 C s 148 -4.972068 6 H s 224 4.986723 9 C px 43 -4.731796 2 N s Vector 184 Occ=0.000000D+00 E= 8.070301D-01 MO Center= 6.8D-02, -2.6D-01, -1.6D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -15.214068 16 N s 43 14.927844 2 N s 97 -14.825817 4 C s 194 13.517176 8 C s 252 11.421127 10 C s 223 -8.857221 9 C s 314 -8.584686 12 N s 488 5.764761 18 O s 103 5.345002 4 C py 281 4.608461 11 C s Vector 185 Occ=0.000000D+00 E= 8.078266D-01 MO Center= 4.6D-01, -1.9D-01, -3.4D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.096225 7 C s 130 -11.106985 5 C s 133 10.241614 5 C pz 102 8.903309 4 C px 199 8.590883 8 C px 43 7.690966 2 N s 401 -6.797476 15 O s 131 -6.547876 5 C px 546 6.551102 23 H s 223 5.233558 9 C s Vector 186 Occ=0.000000D+00 E= 8.220250D-01 MO Center= 1.6D-01, -2.9D-02, 6.3D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.008938 7 C s 130 -11.544659 5 C s 43 10.165479 2 N s 223 -9.283369 9 C s 546 -6.800900 23 H s 133 6.425127 5 C pz 430 6.254254 16 N s 401 6.120297 15 O s 310 5.762454 12 N s 198 -5.266989 8 C s Vector 187 Occ=0.000000D+00 E= 8.305546D-01 MO Center= -2.8D-01, -4.2D-02, -3.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.703806 16 N s 169 13.194266 7 C s 165 12.445205 7 C s 194 -9.204996 8 C s 199 8.563499 8 C px 130 -7.382710 5 C s 223 7.335182 9 C s 314 -6.355724 12 N s 102 5.696745 4 C px 257 5.624803 10 C px Vector 188 Occ=0.000000D+00 E= 8.436838D-01 MO Center= 4.6D-02, -1.3D-01, 6.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 13.765873 10 C s 223 -11.881052 9 C s 43 -7.791403 2 N s 546 5.908102 23 H s 97 5.760041 4 C s 165 -5.755040 7 C s 314 -5.549398 12 N s 128 4.656025 5 C py 132 -4.246570 5 C py 98 -4.160619 4 C px Vector 189 Occ=0.000000D+00 E= 8.511341D-01 MO Center= 3.5D-01, -1.9D-01, 2.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.921557 7 C s 130 -9.662257 5 C s 43 8.944300 2 N s 165 8.669781 7 C s 252 -5.908196 10 C s 287 5.753480 11 C py 310 5.657529 12 N s 200 5.306940 8 C py 97 -5.217956 4 C s 133 5.030393 5 C pz Vector 190 Occ=0.000000D+00 E= 8.680750D-01 MO Center= 9.4D-02, 7.6D-01, 1.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 7.230154 23 H s 223 -6.358245 9 C s 165 5.494501 7 C s 401 -5.485223 15 O s 194 -5.418997 8 C s 430 5.204468 16 N s 314 3.927515 12 N s 281 3.483031 11 C s 97 -3.392899 4 C s 130 -3.350446 5 C s Vector 191 Occ=0.000000D+00 E= 8.761856D-01 MO Center= 4.0D-01, -6.8D-02, -9.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.165076 8 C s 223 -10.359414 9 C s 97 -7.263708 4 C s 281 6.142101 11 C s 310 -5.664129 12 N s 39 5.496146 2 N s 314 5.030080 12 N s 426 -4.434875 16 N s 224 4.259854 9 C px 165 4.178803 7 C s Vector 192 Occ=0.000000D+00 E= 8.837236D-01 MO Center= -3.3D-01, -1.8D-01, -3.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.417329 2 N s 430 10.225076 16 N s 97 -8.273347 4 C s 223 7.073154 9 C s 130 -6.583901 5 C s 194 -5.560538 8 C s 546 5.021727 23 H s 126 4.855662 5 C s 426 -4.786069 16 N s 488 -4.715140 18 O s Vector 193 Occ=0.000000D+00 E= 8.871214D-01 MO Center= -3.8D-01, -3.2D-01, -2.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.679787 7 C s 126 -9.030862 5 C s 97 8.845928 4 C s 165 7.786383 7 C s 130 -7.120386 5 C s 39 -6.536465 2 N s 223 -6.425969 9 C s 133 5.649321 5 C pz 102 5.444973 4 C px 14 3.880105 1 O s Vector 194 Occ=0.000000D+00 E= 8.979857D-01 MO Center= 1.7D-01, -4.1D-01, 3.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 16.991694 11 C s 97 -10.576302 4 C s 126 9.393781 5 C s 165 -7.698583 7 C s 252 -7.527042 10 C s 194 -7.213602 8 C s 169 -5.359919 7 C s 98 -5.108804 4 C px 426 5.018073 16 N s 372 3.795664 14 O s Vector 195 Occ=0.000000D+00 E= 9.075950D-01 MO Center= -5.0D-01, 7.1D-01, -1.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.467979 4 C s 281 -6.462846 11 C s 426 6.391609 16 N s 132 -5.090683 5 C py 195 4.948228 8 C px 430 4.616490 16 N s 546 4.033848 23 H s 254 -3.874694 10 C py 310 -3.850598 12 N s 45 -3.624816 2 N py Vector 196 Occ=0.000000D+00 E= 9.130820D-01 MO Center= -2.6D-01, 6.5D-01, -3.0D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 8.082002 4 C px 281 -6.990837 11 C s 169 6.797874 7 C s 224 -6.704839 9 C px 128 -6.539118 5 C py 426 -6.196523 16 N s 195 -5.810623 8 C px 97 5.301719 4 C s 197 -4.974846 8 C pz 254 4.728496 10 C py Vector 197 Occ=0.000000D+00 E= 9.178593D-01 MO Center= 6.5D-01, -3.9D-01, 1.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 15.242959 11 C s 252 -11.555177 10 C s 97 -9.608050 4 C s 165 8.372071 7 C s 430 -6.602826 16 N s 401 5.507868 15 O s 169 -5.025710 7 C s 310 4.743609 12 N s 546 -4.576145 23 H s 223 4.368806 9 C s Vector 198 Occ=0.000000D+00 E= 9.292304D-01 MO Center= -2.7D-01, 2.7D-01, -5.8D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 11.751845 7 C s 281 -11.349280 11 C s 194 -8.040283 8 C s 546 7.318686 23 H s 401 -6.685832 15 O s 98 6.171446 4 C px 310 5.356371 12 N s 459 -5.101079 17 O s 253 -4.898920 10 C px 252 4.777576 10 C s Vector 199 Occ=0.000000D+00 E= 9.546326D-01 MO Center= 5.7D-01, -5.3D-02, 1.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.427256 9 C s 281 7.972588 11 C s 310 -7.842849 12 N s 401 -6.410669 15 O s 253 6.356654 10 C px 194 -4.718724 8 C s 426 4.448061 16 N s 196 -4.036477 8 C py 430 4.005697 16 N s 314 3.909614 12 N s Vector 200 Occ=0.000000D+00 E= 9.688429D-01 MO Center= -1.1D-01, -5.7D-02, -7.3D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.696969 7 C s 310 7.495404 12 N s 39 7.278196 2 N s 43 6.282966 2 N s 253 -6.295129 10 C px 252 6.040369 10 C s 281 -5.513506 11 C s 426 4.921165 16 N s 99 4.654766 4 C py 130 -4.569080 5 C s Vector 201 Occ=0.000000D+00 E= 9.713588D-01 MO Center= -1.7D-01, -2.8D-01, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.522126 7 C s 133 8.507624 5 C pz 39 5.970351 2 N s 130 -5.831705 5 C s 199 5.510201 8 C px 43 3.845899 2 N s 99 3.640397 4 C py 194 3.591058 8 C s 401 -3.309322 15 O s 316 3.182225 12 N py Vector 202 Occ=0.000000D+00 E= 9.900225D-01 MO Center= 1.2D+00, -1.0D+00, 3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 4.973605 4 C px 169 4.528540 7 C s 281 -4.311711 11 C s 133 4.099948 5 C pz 287 -3.679724 11 C py 258 3.653890 10 C py 316 -3.638288 12 N py 286 -3.564025 11 C px 44 -3.510625 2 N px 97 3.170575 4 C s Vector 203 Occ=0.000000D+00 E= 9.963909D-01 MO Center= -6.4D-01, 1.5D-01, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 6.485712 8 C py 201 -4.194757 8 C pz 103 3.909400 4 C py 132 -3.923032 5 C py 104 3.627123 4 C pz 223 -3.639564 9 C s 310 3.489822 12 N s 169 3.269913 7 C s 229 -3.213409 9 C py 316 -3.112469 12 N py Vector 204 Occ=0.000000D+00 E= 1.002953D+00 MO Center= -6.9D-01, 6.6D-01, -3.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -5.593421 11 C s 223 5.265711 9 C s 97 4.610344 4 C s 401 -4.144359 15 O s 200 3.913622 8 C py 257 -3.854109 10 C px 201 -3.822622 8 C pz 126 -3.517726 5 C s 225 3.381517 9 C py 252 3.211631 10 C s Vector 205 Occ=0.000000D+00 E= 1.016857D+00 MO Center= -5.1D-01, -4.8D-02, -9.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.595721 11 C s 426 -6.339724 16 N s 401 5.721979 15 O s 43 5.536190 2 N s 430 -5.401165 16 N s 314 -5.058784 12 N s 196 4.686643 8 C py 546 -4.505656 23 H s 194 4.382400 8 C s 132 4.052841 5 C py Vector 206 Occ=0.000000D+00 E= 1.039637D+00 MO Center= 5.1D-01, -6.4D-01, 6.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.205282 5 C s 314 5.454455 12 N s 43 -5.263032 2 N s 310 -5.099071 12 N s 194 -4.910597 8 C s 39 4.670425 2 N s 223 -4.143381 9 C s 97 -3.986015 4 C s 225 -3.660830 9 C py 401 3.538791 15 O s Vector 207 Occ=0.000000D+00 E= 1.049681D+00 MO Center= -1.7D-01, 7.1D-02, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.143976 2 N s 430 -7.059142 16 N s 39 -6.224399 2 N s 132 5.327128 5 C py 97 4.781684 4 C s 195 3.941397 8 C px 72 -3.895766 3 O s 488 3.743731 18 O s 99 -3.527250 4 C py 102 3.452286 4 C px Vector 208 Occ=0.000000D+00 E= 1.053685D+00 MO Center= 1.8D-01, 3.6D-02, 4.9D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.115411 5 C s 281 -8.533442 11 C s 314 5.967838 12 N s 165 -5.445527 7 C s 254 -5.033768 10 C py 430 -4.685265 16 N s 252 4.254053 10 C s 343 -3.793115 13 O s 224 3.207231 9 C px 195 3.132725 8 C px Vector 209 Occ=0.000000D+00 E= 1.057461D+00 MO Center= -1.5D-01, -5.0D-01, -1.5D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 18.033496 5 C s 194 -10.682064 8 C s 254 6.845862 10 C py 430 5.819706 16 N s 223 -5.735294 9 C s 99 -4.821570 4 C py 314 -4.829190 12 N s 224 -4.332527 9 C px 43 3.815471 2 N s 282 3.628745 11 C px Vector 210 Occ=0.000000D+00 E= 1.062378D+00 MO Center= -6.5D-03, 5.3D-01, 1.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.735542 5 C s 254 -7.935702 10 C py 225 -7.890720 9 C py 252 -7.698578 10 C s 430 7.174122 16 N s 223 6.520313 9 C s 426 -6.362137 16 N s 196 6.021375 8 C py 43 5.363131 2 N s 224 4.888238 9 C px Vector 211 Occ=0.000000D+00 E= 1.082266D+00 MO Center= 1.1D-01, 1.9D-01, -2.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.541643 9 C s 252 -9.028159 10 C s 194 -8.230696 8 C s 97 -7.900085 4 C s 426 7.295086 16 N s 169 -5.948226 7 C s 254 -5.904386 10 C py 165 -5.600035 7 C s 253 5.423050 10 C px 225 -4.588311 9 C py Vector 212 Occ=0.000000D+00 E= 1.096438D+00 MO Center= 2.5D-01, 3.4D-01, -3.3D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.564800 5 C s 194 9.225161 8 C s 224 8.443374 9 C px 426 -7.780969 16 N s 169 -7.512202 7 C s 196 7.528179 8 C py 165 -5.764474 7 C s 130 5.091739 5 C s 281 -4.614876 11 C s 430 -4.585005 16 N s Vector 213 Occ=0.000000D+00 E= 1.110865D+00 MO Center= 8.0D-02, -4.0D-01, -1.6D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.829917 11 C s 97 -11.913109 4 C s 194 -10.538588 8 C s 223 9.039129 9 C s 252 -8.275656 10 C s 253 6.653766 10 C px 310 -6.415545 12 N s 165 6.218597 7 C s 39 6.108133 2 N s 426 5.432665 16 N s Vector 214 Occ=0.000000D+00 E= 1.131329D+00 MO Center= -8.8D-02, -3.6D-01, -1.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.995926 2 N s 223 -9.020001 9 C s 169 7.071919 7 C s 252 6.800218 10 C s 97 5.895081 4 C s 126 -5.694753 5 C s 281 -4.768619 11 C s 194 4.469736 8 C s 130 -4.346534 5 C s 253 -4.260436 10 C px Vector 215 Occ=0.000000D+00 E= 1.140033D+00 MO Center= -3.8D-01, 2.0D-01, -2.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.048835 5 C s 223 -8.647990 9 C s 252 7.701165 10 C s 430 -7.201654 16 N s 194 -6.716391 8 C s 253 -6.158591 10 C px 97 5.365443 4 C s 99 -5.388192 4 C py 225 5.124436 9 C py 39 -4.602341 2 N s Vector 216 Occ=0.000000D+00 E= 1.147396D+00 MO Center= 4.4D-01, 1.7D-01, 8.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.749912 10 C s 281 -6.053987 11 C s 283 -4.631293 11 C py 314 3.966910 12 N s 194 -3.666230 8 C s 223 -3.404734 9 C s 97 3.271392 4 C s 131 3.190894 5 C px 253 -3.167477 10 C px 165 -3.028800 7 C s Vector 217 Occ=0.000000D+00 E= 1.166289D+00 MO Center= 3.0D-01, 4.6D-02, -1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.134562 10 C s 196 -4.472365 8 C py 126 -4.184093 5 C s 43 -4.110194 2 N s 194 3.715267 8 C s 165 -3.557790 7 C s 129 -3.147537 5 C pz 131 3.157951 5 C px 311 2.995359 12 N px 281 -2.798177 11 C s Vector 218 Occ=0.000000D+00 E= 1.173548D+00 MO Center= 1.1D+00, 6.7D-01, 3.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.884034 5 C s 401 6.124716 15 O s 97 -5.778703 4 C s 343 -5.045284 13 O s 194 -4.948075 8 C s 196 4.862125 8 C py 43 -4.834943 2 N s 223 4.491432 9 C s 14 3.743826 1 O s 127 3.660565 5 C px Vector 219 Occ=0.000000D+00 E= 1.175389D+00 MO Center= -5.0D-01, -7.7D-03, -5.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 5.958904 10 C py 252 5.870112 10 C s 224 -5.146301 9 C px 97 4.442798 4 C s 98 3.643489 4 C px 282 3.548026 11 C px 43 -3.301102 2 N s 132 -3.221178 5 C py 223 -3.045865 9 C s 194 -3.004563 8 C s Vector 220 Occ=0.000000D+00 E= 1.186431D+00 MO Center= -4.8D-01, -1.7D-01, -4.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.768233 9 C s 252 -12.024051 10 C s 281 10.684825 11 C s 165 9.009588 7 C s 126 7.978170 5 C s 169 7.771323 7 C s 253 7.287474 10 C px 225 -6.835898 9 C py 132 -6.547976 5 C py 426 -6.577782 16 N s Vector 221 Occ=0.000000D+00 E= 1.190134D+00 MO Center= -7.1D-01, -1.9D-01, -3.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 9.595351 16 N s 126 -8.422724 5 C s 132 5.167837 5 C py 459 -4.979657 17 O s 254 -4.847503 10 C py 223 4.738007 9 C s 97 4.686472 4 C s 43 4.606749 2 N s 194 -3.978006 8 C s 165 3.608226 7 C s Vector 222 Occ=0.000000D+00 E= 1.196909D+00 MO Center= 1.6D-01, -5.2D-01, 6.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.779495 5 C s 39 -5.310485 2 N s 252 -5.180846 10 C s 281 4.487838 11 C s 194 -3.802100 8 C s 103 -3.628717 4 C py 99 -3.554566 4 C py 223 3.439597 9 C s 200 -3.404633 8 C py 430 3.163578 16 N s Vector 223 Occ=0.000000D+00 E= 1.200542D+00 MO Center= -5.9D-01, -3.0D-01, -7.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 9.137510 16 N s 281 6.394125 11 C s 254 4.638821 10 C py 459 -3.428003 17 O s 223 -3.254101 9 C s 132 -2.868458 5 C py 39 2.801170 2 N s 488 -2.688581 18 O s 199 2.640922 8 C px 98 -2.578364 4 C px Vector 224 Occ=0.000000D+00 E= 1.206052D+00 MO Center= 3.8D-01, 7.8D-01, 2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.261594 5 C s 97 -9.074532 4 C s 195 6.795480 8 C px 281 5.786901 11 C s 401 -5.224341 15 O s 282 -5.102274 11 C px 224 4.781461 9 C px 314 4.673436 12 N s 99 -4.200366 4 C py 252 -3.728372 10 C s Vector 225 Occ=0.000000D+00 E= 1.207817D+00 MO Center= -4.8D-01, -1.1D+00, -2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.093078 7 C s 223 7.992101 9 C s 252 -7.761137 10 C s 165 5.668379 7 C s 253 5.673420 10 C px 39 -5.144903 2 N s 281 4.783509 11 C s 225 -4.520594 9 C py 430 -4.483988 16 N s 194 -4.446048 8 C s Vector 226 Occ=0.000000D+00 E= 1.217105D+00 MO Center= 3.4D-01, 2.8D-01, 9.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.460393 5 C s 223 8.425426 9 C s 97 -8.166415 4 C s 281 7.268422 11 C s 252 -6.747099 10 C s 194 -6.610103 8 C s 99 -5.819397 4 C py 225 -5.678182 9 C py 257 5.561642 10 C px 196 4.164816 8 C py Vector 227 Occ=0.000000D+00 E= 1.224144D+00 MO Center= 7.0D-01, 1.5D-01, 5.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.130503 9 C s 252 -12.377190 10 C s 126 8.516736 5 C s 194 -8.458308 8 C s 97 -7.234377 4 C s 253 6.740568 10 C px 225 -6.705613 9 C py 281 5.614472 11 C s 169 -4.610862 7 C s 372 4.470225 14 O s Vector 228 Occ=0.000000D+00 E= 1.231589D+00 MO Center= 7.6D-01, 1.7D-01, 5.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 9.679492 12 N s 372 -9.269438 14 O s 430 7.174166 16 N s 257 -4.102780 10 C px 426 4.016284 16 N s 126 -3.823944 5 C s 281 3.770905 11 C s 228 3.589319 9 C px 223 -3.280297 9 C s 196 -3.242369 8 C py Vector 229 Occ=0.000000D+00 E= 1.234817D+00 MO Center= -7.1D-01, -5.2D-02, -5.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.173820 7 C s 43 -9.158442 2 N s 165 8.114649 7 C s 194 8.076693 8 C s 133 6.399843 5 C pz 430 6.187793 16 N s 103 -5.905638 4 C py 252 5.925214 10 C s 72 5.703961 3 O s 39 -5.182984 2 N s Vector 230 Occ=0.000000D+00 E= 1.242472D+00 MO Center= -8.8D-02, 3.0D-01, -3.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -4.604950 10 C px 252 4.568443 10 C s 195 -3.623553 8 C px 343 -3.600830 13 O s 314 3.399874 12 N s 228 3.354594 9 C px 128 -3.184650 5 C py 169 2.404831 7 C s 339 -2.374811 13 O s 372 2.254052 14 O s Vector 231 Occ=0.000000D+00 E= 1.248953D+00 MO Center= -1.6D-01, -6.4D-01, 2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -5.524942 11 C s 165 5.292964 7 C s 43 -4.395066 2 N s 126 -4.185514 5 C s 430 -3.453102 16 N s 426 -3.115756 16 N s 72 3.076275 3 O s 286 -2.930834 11 C px 200 2.842243 8 C py 10 -2.728840 1 O s Vector 232 Occ=0.000000D+00 E= 1.253523D+00 MO Center= 1.8D-01, -1.0D-01, -1.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.276395 11 C s 223 -8.300503 9 C s 126 6.275963 5 C s 99 -6.053128 4 C py 14 -5.851012 1 O s 283 5.079965 11 C py 39 -4.790243 2 N s 430 -4.566563 16 N s 98 -4.505195 4 C px 254 4.114110 10 C py Vector 233 Occ=0.000000D+00 E= 1.258964D+00 MO Center= 2.3D-01, 8.3D-01, 2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.559663 9 C s 488 4.801124 18 O s 459 -4.771934 17 O s 431 4.034019 16 N px 194 -3.734769 8 C s 39 -3.648552 2 N s 169 -3.349580 7 C s 254 -3.277020 10 C py 228 3.256229 9 C px 252 -3.250576 10 C s Vector 234 Occ=0.000000D+00 E= 1.266787D+00 MO Center= -1.6D-01, -3.0D-01, -3.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.164227 9 C s 72 6.761491 3 O s 39 6.346390 2 N s 14 -6.258780 1 O s 44 5.127466 2 N px 254 -4.869480 10 C py 281 -4.880993 11 C s 283 -4.460833 11 C py 314 4.409709 12 N s 169 -4.126150 7 C s Vector 235 Occ=0.000000D+00 E= 1.271586D+00 MO Center= -6.4D-01, 1.5D-01, 3.9D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 11.617575 18 O s 431 8.484018 16 N px 252 7.708955 10 C s 72 -7.332949 3 O s 459 -7.137928 17 O s 194 -5.817663 8 C s 44 -5.095543 2 N px 430 -5.083437 16 N s 43 4.215031 2 N s 433 3.959205 16 N pz Vector 236 Occ=0.000000D+00 E= 1.278914D+00 MO Center= -1.4D-01, 1.6D-01, -5.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -7.697456 10 C s 194 7.337075 8 C s 281 6.149563 11 C s 14 5.964057 1 O s 39 -5.411763 2 N s 459 -5.433156 17 O s 195 4.908554 8 C px 132 4.585710 5 C py 223 -4.430352 9 C s 426 4.242683 16 N s Vector 237 Occ=0.000000D+00 E= 1.283418D+00 MO Center= 7.6D-02, -1.1D-01, 5.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -9.045539 11 C s 252 8.884159 10 C s 283 -7.692881 11 C py 72 -7.556083 3 O s 254 -7.211051 10 C py 194 6.751559 8 C s 39 6.603016 2 N s 43 4.996861 2 N s 343 -4.423475 13 O s 44 -4.300168 2 N px Vector 238 Occ=0.000000D+00 E= 1.284449D+00 MO Center= 1.8D-01, -2.9D-01, -8.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 14.361407 8 C s 126 -11.877810 5 C s 14 -8.061006 1 O s 97 7.394536 4 C s 224 6.602174 9 C px 426 -6.342015 16 N s 281 -5.812432 11 C s 45 -5.370588 2 N py 488 5.066514 18 O s 169 5.040495 7 C s Vector 239 Occ=0.000000D+00 E= 1.289900D+00 MO Center= 1.5D-01, -2.0D-01, -3.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.910162 7 C s 314 9.301632 12 N s 43 8.676116 2 N s 130 -8.305712 5 C s 133 5.864041 5 C pz 343 -4.835571 13 O s 102 4.739091 4 C px 165 4.649761 7 C s 430 4.471711 16 N s 14 -4.006373 1 O s Vector 240 Occ=0.000000D+00 E= 1.296575D+00 MO Center= -1.2D-01, -3.9D-01, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 11.920775 12 N s 43 -9.818648 2 N s 488 8.861008 18 O s 257 -6.994582 10 C px 343 -6.337522 13 O s 200 6.129250 8 C py 229 -5.333311 9 C py 431 5.045013 16 N px 252 -4.612704 10 C s 165 4.279289 7 C s Vector 241 Occ=0.000000D+00 E= 1.303129D+00 MO Center= -2.8D-01, -1.8D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.957503 5 C s 459 -7.904704 17 O s 194 -7.425901 8 C s 252 -6.148744 10 C s 97 5.908567 4 C s 488 5.101923 18 O s 430 5.033495 16 N s 431 4.976170 16 N px 282 4.790989 11 C px 165 -4.581314 7 C s Vector 242 Occ=0.000000D+00 E= 1.308632D+00 MO Center= 6.5D-02, -7.1D-01, 6.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.891724 4 C s 126 -8.846832 5 C s 430 6.835873 16 N s 372 6.327986 14 O s 343 -6.214983 13 O s 316 5.861712 12 N py 39 -5.824913 2 N s 252 -5.661920 10 C s 254 5.458423 10 C py 282 5.333906 11 C px Vector 243 Occ=0.000000D+00 E= 1.322797D+00 MO Center= 1.1D+00, 4.2D-01, 2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 15.532494 12 N s 257 -9.956053 10 C px 252 -8.218344 10 C s 372 -6.758570 14 O s 343 -6.021157 13 O s 315 5.339108 12 N px 368 5.151613 14 O s 430 -4.988949 16 N s 223 4.893896 9 C s 194 -4.721831 8 C s Vector 244 Occ=0.000000D+00 E= 1.325432D+00 MO Center= -4.6D-01, 5.4D-01, -1.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.529197 9 C s 194 -9.271011 8 C s 169 -7.580845 7 C s 97 -6.834376 4 C s 397 -6.280216 15 O s 165 -5.556156 7 C s 430 5.514701 16 N s 459 -5.159337 17 O s 126 5.028201 5 C s 314 -4.536071 12 N s Vector 245 Occ=0.000000D+00 E= 1.328690D+00 MO Center= 3.4D-01, 3.5D-01, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.814553 7 C s 281 9.575850 11 C s 252 -8.072147 10 C s 343 7.416904 13 O s 97 -6.844512 4 C s 430 6.775660 16 N s 459 -6.538306 17 O s 133 6.384054 5 C pz 130 -5.497888 5 C s 372 -5.323746 14 O s Vector 246 Occ=0.000000D+00 E= 1.343071D+00 MO Center= 2.2D-01, -3.5D-01, -7.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.213789 2 N s 281 -10.456461 11 C s 397 -7.661965 15 O s 14 -7.512450 1 O s 314 7.150981 12 N s 225 6.985581 9 C py 103 5.828609 4 C py 252 5.704066 10 C s 169 -4.877449 7 C s 253 -4.218979 10 C px Vector 247 Occ=0.000000D+00 E= 1.353370D+00 MO Center= 5.4D-02, -3.0D-01, 7.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.541702 3 O s 194 -7.313594 8 C s 372 6.649520 14 O s 281 6.611125 11 C s 430 -6.593451 16 N s 343 -6.349653 13 O s 459 5.567645 17 O s 43 -4.312928 2 N s 223 4.025086 9 C s 455 -4.012456 17 O s Vector 248 Occ=0.000000D+00 E= 1.358113D+00 MO Center= 4.3D-01, 4.7D-02, 1.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 9.547666 13 O s 372 -9.312541 14 O s 97 9.040921 4 C s 194 -8.162105 8 C s 316 -7.366355 12 N py 252 7.120032 10 C s 126 -6.679745 5 C s 43 -5.991860 2 N s 169 -5.644175 7 C s 224 -5.528615 9 C px Vector 249 Occ=0.000000D+00 E= 1.360243D+00 MO Center= 8.5D-02, 3.2D-01, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.460826 9 C s 169 12.650320 7 C s 488 10.590860 18 O s 43 10.099562 2 N s 126 -9.910795 5 C s 459 -7.816738 17 O s 133 7.774824 5 C pz 195 -7.313969 8 C px 431 6.684401 16 N px 165 5.373384 7 C s Vector 250 Occ=0.000000D+00 E= 1.363914D+00 MO Center= -3.5D-01, -4.4D-01, -8.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.436959 1 O s 98 8.092479 4 C px 281 -6.970134 11 C s 372 -6.729844 14 O s 44 -6.571993 2 N px 43 -6.198227 2 N s 126 5.813641 5 C s 282 5.170068 11 C px 45 5.124066 2 N py 314 4.907157 12 N s Vector 251 Occ=0.000000D+00 E= 1.373747D+00 MO Center= -5.2D-01, 2.9D-01, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 20.151036 16 N s 459 -11.097062 17 O s 169 10.311754 7 C s 43 9.595167 2 N s 130 -6.192406 5 C s 14 -5.570964 1 O s 126 -5.316978 5 C s 199 5.181689 8 C px 484 4.937699 18 O s 455 4.890935 17 O s Vector 252 Occ=0.000000D+00 E= 1.375968D+00 MO Center= -3.9D-02, -2.3D-01, 3.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 19.961435 11 C s 430 12.555699 16 N s 72 11.417247 3 O s 97 -9.518626 4 C s 98 -8.771784 4 C px 14 -8.554557 1 O s 314 -8.470026 12 N s 200 -7.875287 8 C py 44 7.430313 2 N px 282 -7.076644 11 C px Vector 253 Occ=0.000000D+00 E= 1.391491D+00 MO Center= 4.7D-01, 1.5D-01, 3.7D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.096528 11 C s 97 -10.929058 4 C s 343 -10.445020 13 O s 126 8.461877 5 C s 314 7.376591 12 N s 43 -7.225207 2 N s 339 6.518522 13 O s 316 5.487680 12 N py 459 5.483394 17 O s 257 -4.148632 10 C px Vector 254 Occ=0.000000D+00 E= 1.401375D+00 MO Center= 3.2D-01, 1.8D-01, -6.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.452668 12 N s 169 -11.437449 7 C s 223 -9.773443 9 C s 14 7.869375 1 O s 194 -7.402058 8 C s 252 -6.803791 10 C s 372 -5.821954 14 O s 257 -5.758677 10 C px 43 -5.534871 2 N s 343 -4.715857 13 O s Vector 255 Occ=0.000000D+00 E= 1.404235D+00 MO Center= -9.2D-02, 3.9D-01, 5.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.163630 11 C s 169 -9.915124 7 C s 194 -7.164965 8 C s 130 6.910126 5 C s 133 -6.473333 5 C pz 43 -6.376782 2 N s 488 6.231621 18 O s 372 -6.144117 14 O s 199 -6.091430 8 C px 431 6.008032 16 N px Vector 256 Occ=0.000000D+00 E= 1.412349D+00 MO Center= -1.6D-02, 3.0D-01, -3.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -12.215353 10 C s 223 11.209569 9 C s 225 -10.487006 9 C py 430 -9.824050 16 N s 72 8.578536 3 O s 459 7.358174 17 O s 14 -7.145453 1 O s 44 6.878502 2 N px 397 6.609724 15 O s 372 -6.156211 14 O s Vector 257 Occ=0.000000D+00 E= 1.419568D+00 MO Center= -7.2D-01, 7.9D-01, -3.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 17.759692 18 O s 97 -12.268425 4 C s 430 -12.205428 16 N s 431 10.959320 16 N px 459 -9.487781 17 O s 43 8.465924 2 N s 252 -7.794851 10 C s 281 6.861471 11 C s 484 -6.547233 18 O s 199 -5.741711 8 C px Vector 258 Occ=0.000000D+00 E= 1.427787D+00 MO Center= -2.7D-01, -6.4D-01, -3.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.692060 2 N s 97 -8.565846 4 C s 14 -7.800106 1 O s 126 7.551895 5 C s 488 -5.099593 18 O s 103 5.042264 4 C py 194 -4.979257 8 C s 10 4.927356 1 O s 459 4.465287 17 O s 165 4.396207 7 C s Vector 259 Occ=0.000000D+00 E= 1.433455D+00 MO Center= -2.5D-01, -2.5D-01, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 19.234755 8 C s 126 -17.126823 5 C s 97 11.349315 4 C s 430 -9.055492 16 N s 281 -8.973466 11 C s 14 -7.554272 1 O s 459 7.319484 17 O s 196 -6.118645 8 C py 127 -5.710250 5 C px 314 5.707850 12 N s Vector 260 Occ=0.000000D+00 E= 1.438177D+00 MO Center= -5.5D-01, -3.0D-01, -4.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -14.160868 3 O s 126 14.032630 5 C s 43 13.423110 2 N s 97 -12.050512 4 C s 430 -11.641499 16 N s 223 10.177026 9 C s 459 9.607517 17 O s 343 9.381321 13 O s 44 -9.109510 2 N px 102 7.486903 4 C px Vector 261 Occ=0.000000D+00 E= 1.444562D+00 MO Center= -8.0D-01, 2.7D-02, -8.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.142900 4 C s 430 -12.767882 16 N s 169 -9.065590 7 C s 488 9.034232 18 O s 165 -7.594519 7 C s 199 -5.220569 8 C px 484 -5.152502 18 O s 72 -5.070866 3 O s 126 -4.967105 5 C s 133 -4.740803 5 C pz Vector 262 Occ=0.000000D+00 E= 1.450645D+00 MO Center= 5.2D-01, -5.3D-01, 6.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 10.162731 10 C s 372 -9.522346 14 O s 343 8.869934 13 O s 126 -7.810314 5 C s 316 -7.818007 12 N py 368 5.540800 14 O s 488 5.313092 18 O s 72 -5.014471 3 O s 317 4.906671 12 N pz 430 -4.604713 16 N s Vector 263 Occ=0.000000D+00 E= 1.461508D+00 MO Center= -8.3D-01, 1.0D-01, -8.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.870532 7 C s 97 18.761488 4 C s 126 -14.038102 5 C s 281 -13.200142 11 C s 165 11.307959 7 C s 133 9.963814 5 C pz 314 8.924253 12 N s 130 -8.034284 5 C s 257 -7.106181 10 C px 225 6.796303 9 C py Vector 264 Occ=0.000000D+00 E= 1.467178D+00 MO Center= -3.9D-01, -5.8D-01, -5.0D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 15.213125 8 C s 169 11.551500 7 C s 72 -10.946559 3 O s 14 10.666420 1 O s 44 -9.652976 2 N px 430 -7.638090 16 N s 130 -6.557464 5 C s 126 -5.973771 5 C s 102 5.726753 4 C px 281 5.444322 11 C s Vector 265 Occ=0.000000D+00 E= 1.481950D+00 MO Center= -4.2D-01, 8.2D-02, -7.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 18.217759 5 C s 169 -12.349108 7 C s 97 -11.711706 4 C s 254 -11.652719 10 C py 430 -6.936103 16 N s 133 -6.565746 5 C pz 224 6.481507 9 C px 130 6.317440 5 C s 281 -6.240683 11 C s 282 -5.955976 11 C px Vector 266 Occ=0.000000D+00 E= 1.492033D+00 MO Center= -2.7D-01, 4.0D-02, -1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.706245 7 C s 430 11.032508 16 N s 252 10.949453 10 C s 459 -10.208718 17 O s 165 9.888733 7 C s 194 -8.840450 8 C s 43 6.625766 2 N s 199 5.655566 8 C px 97 -5.492230 4 C s 102 5.371122 4 C px Vector 267 Occ=0.000000D+00 E= 1.499160D+00 MO Center= -6.9D-01, -8.3D-01, -4.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.150800 5 C s 14 -11.499043 1 O s 72 11.507081 3 O s 44 10.725169 2 N px 223 -9.281986 9 C s 10 8.086613 1 O s 98 7.847200 4 C px 254 7.152166 10 C py 68 -6.914929 3 O s 281 -6.832123 11 C s Vector 268 Occ=0.000000D+00 E= 1.506284D+00 MO Center= 2.6D-02, 3.0D-01, -1.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.751843 4 C s 281 -8.710559 11 C s 282 7.788374 11 C px 98 7.587006 4 C px 252 7.161761 10 C s 314 -4.660295 12 N s 257 4.529341 10 C px 72 -4.130515 3 O s 430 3.991922 16 N s 44 -3.881829 2 N px Vector 269 Occ=0.000000D+00 E= 1.514749D+00 MO Center= -3.1D-01, 3.8D-02, -3.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.352266 4 C s 252 13.065809 10 C s 194 12.940419 8 C s 126 -11.230928 5 C s 165 -11.193753 7 C s 223 -9.816372 9 C s 281 -9.136678 11 C s 169 -7.011615 7 C s 253 -6.231038 10 C px 127 -6.069446 5 C px Vector 270 Occ=0.000000D+00 E= 1.517879D+00 MO Center= -5.2D-02, -2.1D-02, -4.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.907437 9 C s 252 -12.388088 10 C s 281 12.242557 11 C s 194 -11.038597 8 C s 430 9.441859 16 N s 169 8.959118 7 C s 459 -4.908993 17 O s 130 -4.849684 5 C s 199 4.747949 8 C px 546 4.717602 23 H s Vector 271 Occ=0.000000D+00 E= 1.531115D+00 MO Center= 5.9D-02, 4.8D-01, 1.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 22.954813 9 C s 252 -13.735841 10 C s 43 -7.878924 2 N s 253 6.958085 10 C px 281 6.600472 11 C s 401 -6.347715 15 O s 488 -6.169954 18 O s 169 -5.911287 7 C s 546 5.881453 23 H s 97 -5.032505 4 C s Vector 272 Occ=0.000000D+00 E= 1.536734D+00 MO Center= -8.6D-02, -3.1D-01, -4.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -7.038797 10 C s 126 6.595008 5 C s 459 5.957839 17 O s 98 5.857037 4 C px 97 5.258844 4 C s 314 5.280706 12 N s 282 4.777268 11 C px 432 -4.678621 16 N py 128 -4.241464 5 C py 488 -4.020271 18 O s Vector 273 Occ=0.000000D+00 E= 1.544713D+00 MO Center= -4.3D-01, 5.8D-01, -6.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 19.499072 5 C s 195 10.314358 8 C px 224 7.588086 9 C px 252 -6.879182 10 C s 97 -6.661820 4 C s 197 5.863648 8 C pz 99 -5.699469 4 C py 196 5.652633 8 C py 98 4.956490 4 C px 43 4.652964 2 N s Vector 274 Occ=0.000000D+00 E= 1.553238D+00 MO Center= 2.2D-01, -2.7D-01, 1.6D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 18.362835 5 C s 252 -18.300524 10 C s 97 -14.188844 4 C s 281 12.854685 11 C s 169 -8.919895 7 C s 430 -7.378987 16 N s 283 6.898813 11 C py 196 6.119199 8 C py 254 5.372433 10 C py 488 5.345227 18 O s Vector 275 Occ=0.000000D+00 E= 1.579949D+00 MO Center= -1.4D-02, -8.8D-03, -1.9D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 17.478525 8 C s 281 14.805848 11 C s 430 -8.238426 16 N s 223 -7.013085 9 C s 254 6.165948 10 C py 126 -5.875097 5 C s 165 -5.722961 7 C s 97 -5.466714 4 C s 196 -5.217882 8 C py 283 4.839535 11 C py Vector 276 Occ=0.000000D+00 E= 1.585871D+00 MO Center= -1.0D+00, 1.9D-01, -5.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 27.716533 5 C s 97 -15.354244 4 C s 99 -10.119794 4 C py 281 9.510919 11 C s 129 8.397000 5 C pz 252 -8.100534 10 C s 195 6.684594 8 C px 283 6.603424 11 C py 165 6.153467 7 C s 196 5.914401 8 C py Vector 277 Occ=0.000000D+00 E= 1.600082D+00 MO Center= -5.2D-01, 1.4D-01, -5.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 15.658506 11 C s 194 -14.025313 8 C s 252 -12.585112 10 C s 97 -12.283654 4 C s 223 10.790155 9 C s 126 10.024105 5 C s 169 8.803117 7 C s 165 7.389070 7 C s 99 -7.129182 4 C py 283 6.851643 11 C py Vector 278 Occ=0.000000D+00 E= 1.606651D+00 MO Center= -2.4D-01, -1.7D-01, -3.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 17.773283 11 C s 223 -14.397930 9 C s 194 12.443983 8 C s 97 -11.619778 4 C s 126 -8.312496 5 C s 98 -7.665322 4 C px 195 5.299407 8 C px 225 5.107088 9 C py 397 -4.983739 15 O s 43 4.699598 2 N s Vector 279 Occ=0.000000D+00 E= 1.607674D+00 MO Center= -3.6D-01, -1.3D-02, -3.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 21.057969 9 C s 252 -18.801473 10 C s 194 -17.922644 8 C s 126 14.977614 5 C s 169 -14.416357 7 C s 43 -8.636155 2 N s 165 -8.346489 7 C s 225 -8.317839 9 C py 130 7.832002 5 C s 397 5.801637 15 O s Vector 280 Occ=0.000000D+00 E= 1.618574D+00 MO Center= -3.6D-01, -5.2D-02, -3.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -12.287707 9 C s 281 12.151135 11 C s 126 11.495264 5 C s 254 8.625792 10 C py 252 -6.830517 10 C s 283 6.006734 11 C py 99 -5.901921 4 C py 128 5.549627 5 C py 195 5.509012 8 C px 314 5.435298 12 N s Vector 281 Occ=0.000000D+00 E= 1.627382D+00 MO Center= -9.0D-02, 5.4D-01, -3.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.838985 11 C s 169 -9.846596 7 C s 165 -9.120850 7 C s 223 6.530740 9 C s 224 -5.931923 9 C px 130 5.553506 5 C s 195 -5.433302 8 C px 252 -5.162904 10 C s 459 4.822269 17 O s 430 -4.755156 16 N s Vector 282 Occ=0.000000D+00 E= 1.644011D+00 MO Center= -4.9D-01, 4.7D-01, -5.7D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.388861 5 C s 196 7.310162 8 C py 169 -7.269325 7 C s 430 -6.702274 16 N s 224 5.619176 9 C px 130 5.057870 5 C s 426 -4.833633 16 N s 97 -4.784320 4 C s 99 -4.438664 4 C py 127 4.213777 5 C px Vector 283 Occ=0.000000D+00 E= 1.653163D+00 MO Center= 8.3D-01, 1.3D-01, 1.6D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.095374 4 C s 126 10.034908 5 C s 223 -7.097648 9 C s 282 5.316128 11 C px 254 5.196032 10 C py 43 -5.017111 2 N s 39 -4.810132 2 N s 194 3.565523 8 C s 165 -3.501372 7 C s 128 3.163145 5 C py Vector 284 Occ=0.000000D+00 E= 1.654607D+00 MO Center= -5.9D-01, -8.4D-01, -2.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.865851 11 C s 98 -5.851195 4 C px 128 4.140764 5 C py 282 -3.772052 11 C px 195 3.724729 8 C px 426 3.431427 16 N s 126 -3.390471 5 C s 97 -3.270846 4 C s 100 -3.195815 4 C pz 252 -3.200612 10 C s Vector 285 Occ=0.000000D+00 E= 1.667636D+00 MO Center= -3.7D-01, -4.0D-01, -5.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 21.207445 5 C s 194 -12.495025 8 C s 223 10.229555 9 C s 169 10.118888 7 C s 252 -9.605185 10 C s 196 8.523840 8 C py 225 -6.873039 9 C py 122 -5.559470 5 C s 130 -5.510743 5 C s 426 -5.234440 16 N s Vector 286 Occ=0.000000D+00 E= 1.683233D+00 MO Center= -1.5D-01, 4.1D-01, -5.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.234088 11 C s 169 7.460169 7 C s 165 6.601760 7 C s 252 -3.714504 10 C s 39 -3.536877 2 N s 254 2.996222 10 C py 130 -2.824763 5 C s 195 2.619411 8 C px 283 2.596157 11 C py 426 2.593921 16 N s Vector 287 Occ=0.000000D+00 E= 1.686750D+00 MO Center= -1.5D-01, -6.1D-01, -6.9D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.735110 5 C s 430 6.066097 16 N s 43 5.531660 2 N s 194 -5.393812 8 C s 97 -4.241152 4 C s 281 4.150146 11 C s 165 -3.948197 7 C s 169 -3.296617 7 C s 195 3.049607 8 C px 93 2.809411 4 C s Vector 288 Occ=0.000000D+00 E= 1.691402D+00 MO Center= 2.3D-01, -4.4D-01, 3.6D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -7.090953 5 C s 97 7.039838 4 C s 223 -6.189430 9 C s 39 -5.916735 2 N s 252 5.492236 10 C s 426 5.070054 16 N s 254 4.686947 10 C py 43 -4.583320 2 N s 224 -4.567074 9 C px 129 -3.547050 5 C pz Vector 289 Occ=0.000000D+00 E= 1.714456D+00 MO Center= -9.5D-01, -7.0D-03, -4.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 13.882992 8 C s 281 -12.779719 11 C s 223 -10.164130 9 C s 126 9.108832 5 C s 252 6.924676 10 C s 97 6.869190 4 C s 98 5.303853 4 C px 224 5.003960 9 C px 426 -4.590443 16 N s 195 3.996358 8 C px Vector 290 Occ=0.000000D+00 E= 1.730587D+00 MO Center= 4.3D-01, -7.3D-01, 1.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.710967 5 C s 194 -6.579279 8 C s 310 -5.679072 12 N s 281 -4.549634 11 C s 287 4.435688 11 C py 223 4.382553 9 C s 98 4.176844 4 C px 536 3.865258 22 H s 283 3.767047 11 C py 169 -3.370031 7 C s Vector 291 Occ=0.000000D+00 E= 1.734405D+00 MO Center= -5.2D-01, -2.3D-01, -7.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.498018 9 C s 126 -10.470427 5 C s 97 8.395592 4 C s 225 -8.211969 9 C py 426 -7.861515 16 N s 43 -6.766970 2 N s 195 -6.788092 8 C px 253 6.269822 10 C px 310 -5.807089 12 N s 397 5.724901 15 O s Vector 292 Occ=0.000000D+00 E= 1.759190D+00 MO Center= -3.3D-01, 2.2D-01, -8.0D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 5.698208 4 C py 126 5.423405 5 C s 165 -5.446354 7 C s 252 4.387348 10 C s 98 -4.318730 4 C px 430 -4.325193 16 N s 129 -4.106856 5 C pz 283 -3.891426 11 C py 310 -3.875174 12 N s 281 3.485606 11 C s Vector 293 Occ=0.000000D+00 E= 1.769500D+00 MO Center= 1.3D-01, -5.8D-01, -1.0D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 16.966983 9 C s 252 -13.146435 10 C s 194 -11.817306 8 C s 225 -10.564383 9 C py 253 9.817022 10 C px 126 9.064843 5 C s 281 8.917142 11 C s 196 7.427792 8 C py 39 7.316299 2 N s 397 7.291888 15 O s Vector 294 Occ=0.000000D+00 E= 1.778387D+00 MO Center= -6.9D-01, -2.3D-01, -7.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 -9.635380 9 C py 196 9.238367 8 C py 252 -7.490890 10 C s 126 7.303277 5 C s 223 7.228318 9 C s 194 -5.970320 8 C s 254 -5.550598 10 C py 253 5.035094 10 C px 397 4.911868 15 O s 310 -4.348672 12 N s Vector 295 Occ=0.000000D+00 E= 1.800744D+00 MO Center= 6.1D-01, -5.7D-02, 1.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -9.204878 11 C s 97 8.625865 4 C s 223 -6.300041 9 C s 169 -6.050864 7 C s 282 5.767234 11 C px 98 5.200944 4 C px 194 4.608760 8 C s 253 -4.274351 10 C px 43 -4.249696 2 N s 310 3.832261 12 N s Vector 296 Occ=0.000000D+00 E= 1.810332D+00 MO Center= -4.6D-01, 6.2D-02, -2.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 23.071436 5 C s 97 -9.715963 4 C s 122 -7.683743 5 C s 127 6.625208 5 C px 140 -5.558285 5 C dxx 310 -5.369126 12 N s 99 -5.097800 4 C py 39 -4.853115 2 N s 281 4.783774 11 C s 145 -4.512098 5 C dzz Vector 297 Occ=0.000000D+00 E= 1.822460D+00 MO Center= -5.8D-01, -3.5D-01, -5.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.192378 11 C s 223 6.077862 9 C s 310 -5.860073 12 N s 253 5.194795 10 C px 195 -5.077345 8 C px 224 -4.487087 9 C px 131 -3.920524 5 C px 97 -3.445216 4 C s 99 -3.080851 4 C py 98 -2.919452 4 C px Vector 298 Occ=0.000000D+00 E= 1.825190D+00 MO Center= 6.5D-01, 2.3D-01, 8.8D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 9.357457 9 C px 254 -7.406976 10 C py 281 -7.016466 11 C s 195 6.835346 8 C px 196 5.938344 8 C py 194 5.853991 8 C s 310 5.042889 12 N s 430 -4.780298 16 N s 253 -4.518926 10 C px 197 4.468226 8 C pz Vector 299 Occ=0.000000D+00 E= 1.834685D+00 MO Center= 3.1D-02, 1.5D-01, -7.5D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.080448 10 C s 223 -6.694026 9 C s 97 6.304414 4 C s 426 5.849185 16 N s 225 4.838348 9 C py 196 -4.534561 8 C py 195 3.852062 8 C px 144 3.288405 5 C dyz 397 -3.112240 15 O s 314 -2.767834 12 N s Vector 300 Occ=0.000000D+00 E= 1.857198D+00 MO Center= -7.8D-01, -2.0D-01, -9.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 14.417018 7 C s 126 -11.005858 5 C s 161 -6.879230 7 C s 223 5.830970 9 C s 122 4.980013 5 C s 182 -4.909537 7 C dyy 179 -4.542567 7 C dxx 143 4.043870 5 C dyy 129 3.932538 5 C pz 140 3.839587 5 C dxx Vector 301 Occ=0.000000D+00 E= 1.865025D+00 MO Center= 7.2D-02, 1.3D-01, 8.6D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.522765 5 C s 252 5.345390 10 C s 426 -5.010554 16 N s 122 -3.593667 5 C s 311 3.045892 12 N px 140 -2.660291 5 C dxx 145 -2.491323 5 C dzz 200 2.393861 8 C py 169 2.245452 7 C s 196 2.233761 8 C py Vector 302 Occ=0.000000D+00 E= 1.896700D+00 MO Center= -4.4D-02, 2.3D-01, 3.4D-03, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.437945 9 C s 126 7.500048 5 C s 195 -5.484841 8 C px 225 -4.441035 9 C py 426 -4.458777 16 N s 196 4.393474 8 C py 397 4.198616 15 O s 253 3.971741 10 C px 310 -3.890690 12 N s 224 -3.758713 9 C px Vector 303 Occ=0.000000D+00 E= 1.915312D+00 MO Center= 1.8D-01, -3.2D-01, -3.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.422536 5 C s 194 -7.324481 8 C s 165 -7.167092 7 C s 223 5.398968 9 C s 253 4.355895 10 C px 161 4.157601 7 C s 133 -3.559112 5 C pz 252 -3.527617 10 C s 314 -3.297490 12 N s 225 -2.918357 9 C py Vector 304 Occ=0.000000D+00 E= 1.936904D+00 MO Center= 1.8D+00, -1.9D-01, 3.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.854985 11 C s 252 -6.161161 10 C s 126 -4.941310 5 C s 312 -4.162935 12 N py 283 3.545360 11 C py 368 -3.506782 14 O s 314 -3.375393 12 N s 254 3.318377 10 C py 253 3.231324 10 C px 122 2.946751 5 C s Vector 305 Occ=0.000000D+00 E= 1.949446D+00 MO Center= -6.5D-02, -1.0D+00, -1.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.244502 8 C s 253 -10.601218 10 C px 310 9.575307 12 N s 126 -7.665527 5 C s 97 7.550570 4 C s 223 -7.550087 9 C s 39 -6.460584 2 N s 99 -6.444406 4 C py 252 6.034442 10 C s 225 5.821654 9 C py Vector 306 Occ=0.000000D+00 E= 1.960892D+00 MO Center= 7.1D-01, 1.8D-01, 3.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.120089 5 C s 97 -6.882130 4 C s 310 -4.989026 12 N s 194 -3.709591 8 C s 122 -3.445189 5 C s 165 -3.225151 7 C s 314 3.083553 12 N s 140 -2.678571 5 C dxx 43 2.661332 2 N s 311 -2.662277 12 N px Vector 307 Occ=0.000000D+00 E= 1.986889D+00 MO Center= -6.7D-01, 3.9D-01, -1.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.721240 9 C s 196 10.246542 8 C py 426 -10.043415 16 N s 195 -8.831867 8 C px 252 -7.841110 10 C s 225 -6.749113 9 C py 428 6.131156 16 N py 39 5.626001 2 N s 99 5.226926 4 C py 194 -4.756055 8 C s Vector 308 Occ=0.000000D+00 E= 2.011715D+00 MO Center= -3.6D-01, -9.9D-01, -1.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 9.335267 12 N s 126 8.625641 5 C s 314 -6.075863 12 N s 281 -5.551747 11 C s 98 4.712401 4 C px 39 3.612053 2 N s 165 -3.315336 7 C s 41 2.971681 2 N py 169 -2.863853 7 C s 223 2.870011 9 C s Vector 309 Occ=0.000000D+00 E= 2.036452D+00 MO Center= -4.8D-01, -1.4D-01, -1.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 16.023550 16 N s 39 -8.993080 2 N s 223 -8.141489 9 C s 196 -7.602953 8 C py 310 5.883150 12 N s 225 5.482157 9 C py 195 5.321562 8 C px 430 -5.128833 16 N s 99 -4.366076 4 C py 41 -4.131591 2 N py Vector 310 Occ=0.000000D+00 E= 2.047531D+00 MO Center= -6.6D-01, -1.5D+00, -2.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 21.055478 2 N s 43 -10.230458 2 N s 310 -7.986911 12 N s 169 -6.889090 7 C s 99 6.821255 4 C py 130 5.253457 5 C s 426 5.197251 16 N s 41 4.754200 2 N py 253 4.333411 10 C px 35 -4.306411 2 N s Vector 311 Occ=0.000000D+00 E= 2.049234D+00 MO Center= -6.1D-01, -1.7D-01, -1.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 14.991503 16 N s 281 -8.757609 11 C s 310 -8.147801 12 N s 98 7.938943 4 C px 196 -6.813217 8 C py 430 -4.879928 16 N s 128 -4.677990 5 C py 40 -4.070771 2 N px 314 3.859891 12 N s 282 3.829301 11 C px Vector 312 Occ=0.000000D+00 E= 2.080362D+00 MO Center= -1.4D+00, 4.6D-01, -4.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 10.082799 5 C py 426 9.702801 16 N s 194 -8.324264 8 C s 98 -4.544000 4 C px 310 -4.352630 12 N s 99 3.895005 4 C py 195 3.776340 8 C px 430 -3.419288 16 N s 254 -3.270091 10 C py 282 -3.072712 11 C px Vector 313 Occ=0.000000D+00 E= 2.086360D+00 MO Center= -5.2D-01, 8.1D-01, 4.1D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -10.331300 9 C s 195 10.047603 8 C px 224 5.398526 9 C px 197 4.692741 8 C pz 126 4.584967 5 C s 128 4.263188 5 C py 97 4.003424 4 C s 196 3.793211 8 C py 428 -3.655410 16 N py 427 -3.337784 16 N px Vector 314 Occ=0.000000D+00 E= 2.099779D+00 MO Center= 1.2D-02, 1.5D+00, 3.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.870921 2 N s 426 -4.255326 16 N s 281 -3.960003 11 C s 128 -3.337915 5 C py 99 3.314979 4 C py 223 3.249629 9 C s 546 3.169816 23 H s 401 -3.071550 15 O s 129 -2.763461 5 C pz 195 -2.709568 8 C px Vector 315 Occ=0.000000D+00 E= 2.107668D+00 MO Center= -9.0D-02, -9.6D-02, 3.8D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 16.210181 11 C s 98 -10.022268 4 C px 169 -7.152376 7 C s 224 -6.179563 9 C px 194 -5.986830 8 C s 223 6.002428 9 C s 252 -5.775649 10 C s 195 -5.685712 8 C px 253 5.622423 10 C px 430 -4.879074 16 N s Vector 316 Occ=0.000000D+00 E= 2.124414D+00 MO Center= -3.6D-01, -6.0D-01, -1.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.311993 5 C s 97 -6.585802 4 C s 39 5.536440 2 N s 99 -5.088925 4 C py 196 4.870215 8 C py 129 4.250236 5 C pz 195 4.080004 8 C px 112 4.052268 4 C dxy 252 -3.806476 10 C s 223 -3.513643 9 C s Vector 317 Occ=0.000000D+00 E= 2.143857D+00 MO Center= -8.9D-02, 8.1D-01, 1.2D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.295964 5 C s 281 -7.632831 11 C s 196 7.119887 8 C py 169 6.595119 7 C s 310 5.511723 12 N s 223 -4.688634 9 C s 253 -3.573717 10 C px 127 3.371449 5 C px 129 3.333356 5 C pz 130 -3.203372 5 C s Vector 318 Occ=0.000000D+00 E= 2.151623D+00 MO Center= 7.0D-01, 6.1D-01, 4.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 5.126940 10 C py 281 3.840064 11 C s 225 3.566353 9 C py 126 3.082241 5 C s 196 -3.092844 8 C py 39 -2.968456 2 N s 401 -2.910576 15 O s 310 -2.793662 12 N s 546 2.765323 23 H s 223 -2.711417 9 C s Vector 319 Occ=0.000000D+00 E= 2.177100D+00 MO Center= 1.1D+00, -7.6D-01, 3.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.198439 11 C s 310 4.646330 12 N s 254 4.299633 10 C py 97 -3.773569 4 C s 295 3.776168 11 C dxx 169 3.265761 7 C s 99 -2.867809 4 C py 269 -2.803056 10 C dyy 283 2.729784 11 C py 297 2.618684 11 C dxz Vector 320 Occ=0.000000D+00 E= 2.216081D+00 MO Center= 9.3D-01, 8.4D-01, 5.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.312472 9 C s 252 -2.534934 10 C s 254 -1.980863 10 C py 310 -1.909609 12 N s 98 -1.837688 4 C px 169 1.634852 7 C s 194 -1.574130 8 C s 282 -1.517925 11 C px 253 1.484685 10 C px 281 1.431516 11 C s Vector 321 Occ=0.000000D+00 E= 2.225540D+00 MO Center= -8.8D-01, -1.9D+00, -3.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.373403 11 C s 223 -5.042278 9 C s 97 -4.102543 4 C s 195 3.992680 8 C px 194 3.430415 8 C s 426 3.061448 16 N s 98 -3.039707 4 C px 196 -2.680131 8 C py 254 2.281194 10 C py 112 2.150772 4 C dxy Vector 322 Occ=0.000000D+00 E= 2.267307D+00 MO Center= 3.6D-01, -1.8D-02, 2.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.802252 11 C s 97 -6.762250 4 C s 39 -3.980751 2 N s 252 -3.859971 10 C s 296 3.852059 11 C dxy 98 -3.789536 4 C px 535 3.619808 22 H s 283 3.492029 11 C py 310 -3.334441 12 N s 254 3.288888 10 C py Vector 323 Occ=0.000000D+00 E= 2.302051D+00 MO Center= 9.1D-02, 7.9D-01, 2.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 14.820328 16 N s 126 -6.670647 5 C s 196 -6.070390 8 C py 535 5.196414 22 H s 223 -4.576174 9 C s 296 4.487780 11 C dxy 225 4.330253 9 C py 401 -4.190113 15 O s 298 -3.621245 11 C dyy 422 -3.451320 16 N s Vector 324 Occ=0.000000D+00 E= 2.330355D+00 MO Center= -2.0D-01, 2.2D-01, 1.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.913029 2 N s 238 -3.600403 9 C dxy 209 -2.403976 8 C dxy 169 -2.312873 7 C s 266 2.212622 10 C dxx 53 -2.097329 2 N dxx 314 2.086422 12 N s 546 -2.039328 23 H s 56 -1.862932 2 N dyy 99 1.851450 4 C py Vector 325 Occ=0.000000D+00 E= 2.351913D+00 MO Center= 8.6D-01, 4.9D-01, 5.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.587913 12 N s 426 7.197691 16 N s 225 4.799425 9 C py 196 -4.292093 8 C py 401 -4.002328 15 O s 43 -3.080811 2 N s 535 -3.052627 22 H s 546 3.048420 23 H s 169 -3.020132 7 C s 455 -2.787947 17 O s Vector 326 Occ=0.000000D+00 E= 2.369683D+00 MO Center= -3.5D-01, 5.5D-01, 1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -2.300039 11 C s 97 2.259816 4 C s 535 -2.200894 22 H s 310 -2.055380 12 N s 430 1.955450 16 N s 252 1.919853 10 C s 277 1.770975 11 C s 298 1.778588 11 C dyy 43 -1.639217 2 N s 324 1.633247 12 N dxx Vector 327 Occ=0.000000D+00 E= 2.386428D+00 MO Center= 3.7D-01, -1.2D+00, 1.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 3.772155 12 N s 535 3.516052 22 H s 169 3.024986 7 C s 266 2.828470 10 C dxx 426 2.698271 16 N s 281 2.669204 11 C s 298 -2.666200 11 C dyy 324 -2.644819 12 N dxx 296 2.625365 11 C dxy 372 -2.623885 14 O s Vector 328 Occ=0.000000D+00 E= 2.415958D+00 MO Center= -4.5D-01, 2.5D-01, 1.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.752496 2 N s 223 3.985814 9 C s 99 2.385079 4 C py 126 -2.217065 5 C s 254 -2.052036 10 C py 266 2.022630 10 C dxx 53 -1.905342 2 N dxx 209 -1.875607 8 C dxy 238 -1.853777 9 C dxy 535 1.807695 22 H s Vector 329 Occ=0.000000D+00 E= 2.433096D+00 MO Center= 1.3D+00, -4.6D-01, 5.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.099614 2 N s 426 4.204338 16 N s 281 4.038877 11 C s 310 -4.020411 12 N s 223 3.967975 9 C s 314 -3.667546 12 N s 252 -3.372851 10 C s 257 2.851613 10 C px 253 2.694920 10 C px 194 -2.586138 8 C s Vector 330 Occ=0.000000D+00 E= 2.463726D+00 MO Center= -1.7D-01, 1.2D+00, 2.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -3.062209 9 C s 43 2.941509 2 N s 426 -2.838973 16 N s 440 2.812805 16 N dxx 455 -2.327847 17 O s 211 -2.202061 8 C dyy 209 2.120327 8 C dxy 443 1.847301 16 N dyy 190 -1.812162 8 C s 422 1.797412 16 N s Vector 331 Occ=0.000000D+00 E= 2.491396D+00 MO Center= 8.0D-01, 3.1D-01, 4.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.495602 15 O s 225 -5.707414 9 C py 310 -5.194390 12 N s 238 -4.127800 9 C dxy 426 -4.072357 16 N s 126 3.921242 5 C s 196 3.929078 8 C py 209 -3.247806 8 C dxy 252 -3.173143 10 C s 455 3.133664 17 O s Vector 332 Occ=0.000000D+00 E= 2.539394D+00 MO Center= 1.1D+00, 1.3D+00, 6.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 13.201409 15 O s 398 -5.040324 15 O px 252 -4.934484 10 C s 545 -4.789995 23 H s 426 -4.628713 16 N s 225 -4.460477 9 C py 430 3.729871 16 N s 240 -3.641103 9 C dyy 267 -3.388218 10 C dxy 196 3.236841 8 C py Vector 333 Occ=0.000000D+00 E= 2.560409D+00 MO Center= -6.3D-01, 1.1D+00, 5.4D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.917428 5 C s 455 -4.701968 17 O s 296 4.534435 11 C dxy 99 -4.073312 4 C py 430 -3.981465 16 N s 194 -3.922371 8 C s 39 -3.689508 2 N s 112 3.432593 4 C dxy 281 3.388165 11 C s 283 3.374918 11 C py Vector 334 Occ=0.000000D+00 E= 2.611670D+00 MO Center= 9.8D-01, 1.0D+00, 6.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 -5.509364 17 O s 223 5.441136 9 C s 194 -4.785772 8 C s 252 -4.784955 10 C s 314 4.504138 12 N s 225 -4.292695 9 C py 397 3.922621 15 O s 339 3.705190 13 O s 195 -3.656831 8 C px 430 -3.668817 16 N s Vector 335 Occ=0.000000D+00 E= 2.625926D+00 MO Center= 1.6D+00, 6.8D-01, 6.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.099818 15 O s 225 -5.408428 9 C py 401 4.399918 15 O s 339 -3.632359 13 O s 224 -3.611718 9 C px 194 -3.572243 8 C s 368 -3.480362 14 O s 399 -3.410548 15 O py 253 3.273119 10 C px 311 3.160501 12 N px Vector 336 Occ=0.000000D+00 E= 2.639061D+00 MO Center= -9.0D-01, -5.3D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.595148 2 N s 68 -5.546251 3 O s 169 -5.456848 7 C s 126 4.283675 5 C s 43 -4.211812 2 N s 455 -3.974664 17 O s 10 -3.894104 1 O s 97 -3.335047 4 C s 430 -3.330834 16 N s 223 3.254065 9 C s Vector 337 Occ=0.000000D+00 E= 2.652093D+00 MO Center= 7.0D-01, -4.1D-01, 1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.065990 13 O s 39 5.480028 2 N s 10 -5.179461 1 O s 43 -4.566534 2 N s 455 4.324100 17 O s 430 3.997183 16 N s 68 -3.348872 3 O s 195 3.219460 8 C px 428 -3.105581 16 N py 312 -3.042707 12 N py Vector 338 Occ=0.000000D+00 E= 2.654913D+00 MO Center= 1.4D+00, 3.9D-01, 9.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 6.449908 14 O s 126 4.876936 5 C s 455 4.369490 17 O s 312 4.276577 12 N py 339 -3.714219 13 O s 430 3.279210 16 N s 428 -3.127954 16 N py 195 2.968005 8 C px 313 -2.928509 12 N pz 370 2.595895 14 O py Vector 339 Occ=0.000000D+00 E= 2.677987D+00 MO Center= -1.8D+00, 9.2D-01, -2.8D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 8.314829 18 O s 426 -6.228798 16 N s 195 -5.645794 8 C px 223 5.611226 9 C s 427 5.365631 16 N px 485 4.353098 18 O px 68 -4.253172 3 O s 128 -4.265723 5 C py 126 -3.446326 5 C s 455 -3.403420 17 O s Vector 340 Occ=0.000000D+00 E= 2.695266D+00 MO Center= -1.2D+00, -2.3D+00, -4.4D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.832457 1 O s 68 -7.505401 3 O s 40 -7.465888 2 N px 98 6.455413 4 C px 281 -6.122092 11 C s 41 4.924218 2 N py 126 4.368117 5 C s 169 -4.326804 7 C s 12 3.954948 1 O py 69 -3.481934 3 O px Vector 341 Occ=0.000000D+00 E= 2.719614D+00 MO Center= -5.9D-01, 5.2D-01, -2.2D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.666001 8 C s 430 -7.455901 16 N s 126 -5.733664 5 C s 484 -4.626417 18 O s 296 4.271552 11 C dxy 97 4.232151 4 C s 314 4.242255 12 N s 223 -4.181915 9 C s 253 -3.674053 10 C px 459 3.542846 17 O s Vector 342 Occ=0.000000D+00 E= 2.758176D+00 MO Center= 5.5D-01, 4.9D-01, 3.7D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.812168 2 N s 267 3.606062 10 C dxy 112 3.353793 4 C dxy 240 3.076547 9 C dyy 219 2.797595 9 C s 126 2.677929 5 C s 223 -2.682882 9 C s 545 -2.682795 23 H s 296 2.632043 11 C dxy 399 2.625292 15 O py Vector 343 Occ=0.000000D+00 E= 2.766380D+00 MO Center= 1.9D+00, 4.1D-01, 7.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.368137 12 N s 223 -5.410380 9 C s 281 -4.070490 11 C s 97 3.751434 4 C s 257 -3.616531 10 C px 252 3.519705 10 C s 238 -3.316562 9 C dxy 224 3.104803 9 C px 253 -3.113215 10 C px 397 -3.004064 15 O s Vector 344 Occ=0.000000D+00 E= 2.803574D+00 MO Center= 3.2D-01, 5.4D-01, 2.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.353329 16 N s 426 4.261392 16 N s 238 -3.337226 9 C dxy 459 -3.316998 17 O s 196 -3.059306 8 C py 252 2.789734 10 C s 209 -2.664973 8 C dxy 546 2.523928 23 H s 314 -2.418838 12 N s 112 2.402041 4 C dxy Vector 345 Occ=0.000000D+00 E= 2.820372D+00 MO Center= -9.5D-01, -2.1D+00, -3.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.129831 2 N s 39 5.115828 2 N s 430 -3.969221 16 N s 97 -3.900855 4 C s 72 -3.653812 3 O s 223 3.323804 9 C s 14 -3.212784 1 O s 103 3.002003 4 C py 126 2.832830 5 C s 54 -2.724308 2 N dxy Vector 346 Occ=0.000000D+00 E= 2.898230D+00 MO Center= -5.3D-01, 2.5D-01, -3.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 6.691140 7 C s 397 5.374813 15 O s 281 -5.044529 11 C s 43 4.089893 2 N s 426 -4.045688 16 N s 130 -3.818069 5 C s 39 3.640153 2 N s 225 -3.368304 9 C py 133 3.238744 5 C pz 72 -3.073314 3 O s Vector 347 Occ=0.000000D+00 E= 2.917754D+00 MO Center= -1.0D+00, 1.0D+00, -5.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.998925 7 C s 126 6.169354 5 C s 426 5.055980 16 N s 133 4.918984 5 C pz 130 -4.835861 5 C s 397 -4.637654 15 O s 430 4.635348 16 N s 43 3.036686 2 N s 102 3.013140 4 C px 199 2.928048 8 C px Vector 348 Occ=0.000000D+00 E= 2.959052D+00 MO Center= -2.9D-01, 1.1D-01, -5.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.645252 5 C s 224 4.551543 9 C px 430 -3.928815 16 N s 195 3.752285 8 C px 223 -3.729257 9 C s 194 3.541283 8 C s 169 -3.498384 7 C s 257 -3.133651 10 C px 281 -3.116576 11 C s 97 -2.937198 4 C s Vector 349 Occ=0.000000D+00 E= 2.989832D+00 MO Center= -6.9D-01, -3.5D-01, -1.2D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.081937 5 C s 281 -8.158275 11 C s 98 5.839507 4 C px 194 -5.190051 8 C s 195 4.789837 8 C px 43 -4.278460 2 N s 169 -4.156146 7 C s 196 4.163708 8 C py 282 3.902139 11 C px 197 3.526055 8 C pz Vector 350 Occ=0.000000D+00 E= 3.020709D+00 MO Center= -3.4D-01, 5.6D-01, -5.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.134027 5 C s 430 -5.631586 16 N s 97 -4.571879 4 C s 223 -3.831075 9 C s 99 -3.708029 4 C py 132 3.562784 5 C py 98 3.205212 4 C px 169 -3.209955 7 C s 128 -2.694930 5 C py 488 2.634256 18 O s Vector 351 Occ=0.000000D+00 E= 3.038762D+00 MO Center= 3.7D-01, 1.4D+00, 3.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 5.146208 23 H s 200 3.217389 8 C py 223 -3.018784 9 C s 132 -2.829644 5 C py 397 -2.450442 15 O s 455 2.425826 17 O s 39 -2.335797 2 N s 229 -2.305829 9 C py 432 -2.271519 16 N py 281 2.149346 11 C s Vector 352 Occ=0.000000D+00 E= 3.063445D+00 MO Center= 5.9D-02, 2.4D-01, 5.7D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.529192 5 C s 281 4.663548 11 C s 97 -3.806327 4 C s 314 -2.714707 12 N s 310 -2.482817 12 N s 252 -2.374874 10 C s 283 2.052948 11 C py 99 -1.937010 4 C py 372 1.713610 14 O s 14 -1.585884 1 O s Vector 353 Occ=0.000000D+00 E= 3.075778D+00 MO Center= -5.1D-01, 2.1D-02, -1.0D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -9.026696 7 C s 126 8.763699 5 C s 194 -5.899970 8 C s 281 -4.563921 11 C s 130 4.131004 5 C s 133 -3.521215 5 C pz 122 -3.377703 5 C s 430 -3.348349 16 N s 98 3.050791 4 C px 102 -2.879248 4 C px Vector 354 Occ=0.000000D+00 E= 3.089894D+00 MO Center= 3.5D-01, -3.0D-01, -8.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.881133 9 C s 426 -4.250576 16 N s 126 3.818403 5 C s 252 -3.420719 10 C s 225 -3.343397 9 C py 195 -2.860361 8 C px 254 -2.528830 10 C py 43 2.497540 2 N s 401 2.484954 15 O s 165 -2.401703 7 C s Vector 355 Occ=0.000000D+00 E= 3.141479D+00 MO Center= 2.7D-02, -2.3D-01, -1.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.875560 9 C s 281 4.297520 11 C s 97 -3.716607 4 C s 253 3.373049 10 C px 147 3.312596 6 H s 252 -3.320349 10 C s 14 -3.055465 1 O s 282 -2.873034 11 C px 535 2.834265 22 H s 277 -2.650150 11 C s Vector 356 Occ=0.000000D+00 E= 3.167418D+00 MO Center= -2.0D-01, -4.1D-02, -1.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.390023 9 C s 14 -1.947944 1 O s 252 -1.922404 10 C s 397 1.627076 15 O s 44 1.580397 2 N px 147 -1.531535 6 H s 459 1.520452 17 O s 254 -1.480208 10 C py 43 1.419831 2 N s 132 -1.425608 5 C py Vector 357 Occ=0.000000D+00 E= 3.191955D+00 MO Center= -5.9D-02, -2.5D-01, -5.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.566953 11 C s 97 -4.583085 4 C s 252 -3.817354 10 C s 126 2.969282 5 C s 283 2.967924 11 C py 515 -2.896976 20 H s 165 2.802264 7 C s 194 -2.633269 8 C s 535 2.043986 22 H s 129 1.895675 5 C pz Vector 358 Occ=0.000000D+00 E= 3.214404D+00 MO Center= -3.6D-01, -1.4D-01, -4.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.865591 5 C s 97 -8.943395 4 C s 194 -8.068865 8 C s 281 5.494131 11 C s 165 4.416783 7 C s 252 -4.003038 10 C s 129 3.153041 5 C pz 14 -3.131293 1 O s 99 -3.095255 4 C py 196 3.088773 8 C py Vector 359 Occ=0.000000D+00 E= 3.296672D+00 MO Center= -9.6D-01, 2.7D-01, -9.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.510747 16 N s 281 -4.543242 11 C s 455 3.730406 17 O s 194 3.646776 8 C s 252 3.478453 10 C s 488 -3.140793 18 O s 459 -3.074416 17 O s 169 2.983288 7 C s 97 2.869032 4 C s 223 -2.834595 9 C s Vector 360 Occ=0.000000D+00 E= 3.302342D+00 MO Center= -5.8D-01, -2.8D-01, -8.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.087432 2 N s 97 4.097945 4 C s 72 -3.350718 3 O s 314 -3.224845 12 N s 223 -3.037186 9 C s 372 2.815785 14 O s 430 -2.629053 16 N s 225 2.444302 9 C py 126 -2.344475 5 C s 147 2.293830 6 H s Vector 361 Occ=0.000000D+00 E= 3.310445D+00 MO Center= 7.7D-01, -1.7D-01, -9.2D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.040515 12 N s 372 -4.333879 14 O s 343 -3.647233 13 O s 339 3.560576 13 O s 368 3.322090 14 O s 126 3.267275 5 C s 397 3.000941 15 O s 165 -2.707482 7 C s 515 2.111759 20 H s 257 -2.081948 10 C px Vector 362 Occ=0.000000D+00 E= 3.330051D+00 MO Center= 6.4D-01, -4.1D-01, -1.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 8.795939 12 N s 43 -7.725813 2 N s 343 -7.537501 13 O s 126 -6.979195 5 C s 339 5.660886 13 O s 14 4.984017 1 O s 430 -4.797160 16 N s 10 -4.640280 1 O s 257 -4.473763 10 C px 368 2.850849 14 O s Vector 363 Occ=0.000000D+00 E= 3.349729D+00 MO Center= -6.1D-01, 5.2D-01, -4.8D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.716015 16 N s 459 -5.680732 17 O s 455 5.530995 17 O s 372 -4.632242 14 O s 368 4.324319 14 O s 126 3.993555 5 C s 43 -3.844107 2 N s 72 3.237558 3 O s 488 -3.140222 18 O s 343 3.073771 13 O s Vector 364 Occ=0.000000D+00 E= 3.360315D+00 MO Center= 1.4D+00, 2.1D-01, 4.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 9.799033 13 O s 372 -9.671395 14 O s 339 -7.487355 13 O s 368 7.227856 14 O s 430 -6.621504 16 N s 316 -6.313858 12 N py 459 6.037355 17 O s 43 -5.751879 2 N s 455 -5.544939 17 O s 317 3.978014 12 N pz Vector 365 Occ=0.000000D+00 E= 3.373750D+00 MO Center= 2.3D-01, -2.2D-01, -5.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -7.229964 14 O s 459 -6.966697 17 O s 43 6.657407 2 N s 368 5.835454 14 O s 343 5.732561 13 O s 455 5.746972 17 O s 126 -5.088157 5 C s 223 -4.774402 9 C s 281 -4.561740 11 C s 72 -4.498743 3 O s Vector 366 Occ=0.000000D+00 E= 3.392410D+00 MO Center= -1.1D+00, -2.2D+00, -4.7D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 14.111834 3 O s 14 -12.709204 1 O s 68 -9.889757 3 O s 44 9.406192 2 N px 10 8.604330 1 O s 45 -4.751023 2 N py 46 4.224104 2 N pz 286 3.992767 11 C px 484 3.212719 18 O s 343 -3.191448 13 O s Vector 367 Occ=0.000000D+00 E= 3.396143D+00 MO Center= -1.3D+00, 1.5D+00, -1.7D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 13.789055 18 O s 484 -10.305989 18 O s 459 -7.317952 17 O s 431 6.810972 16 N px 430 -5.823734 16 N s 455 4.371866 17 O s 397 -4.249488 15 O s 432 3.759663 16 N py 433 3.498141 16 N pz 169 3.150957 7 C s Vector 368 Occ=0.000000D+00 E= 3.409289D+00 MO Center= 3.7D-01, -3.5D-01, 4.3D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.397809 5 C s 72 5.187170 3 O s 281 4.479873 11 C s 484 -4.076213 18 O s 68 -4.010574 3 O s 343 3.817468 13 O s 397 3.718350 15 O s 43 -3.647567 2 N s 314 -3.639935 12 N s 488 3.636446 18 O s Vector 369 Occ=0.000000D+00 E= 3.422624D+00 MO Center= -3.2D-01, 2.0D-01, -3.4D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 10.203473 17 O s 455 -7.006065 17 O s 488 -5.997067 18 O s 72 -5.106473 3 O s 430 -5.078570 16 N s 397 -4.945989 15 O s 432 -4.693475 16 N py 252 4.381928 10 C s 431 -4.361368 16 N px 68 4.293344 3 O s Vector 370 Occ=0.000000D+00 E= 3.439132D+00 MO Center= 3.9D-01, -4.4D-01, 1.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.734547 1 O s 281 6.415293 11 C s 10 -5.666958 1 O s 43 -5.650768 2 N s 223 5.213369 9 C s 314 -4.970477 12 N s 97 -3.540213 4 C s 126 3.067950 5 C s 372 3.059726 14 O s 339 -2.814708 13 O s Vector 371 Occ=0.000000D+00 E= 3.441186D+00 MO Center= 1.3D-01, -2.4D-02, -1.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.919858 5 C s 43 -5.394984 2 N s 14 4.152949 1 O s 132 3.974885 5 C py 459 -3.702507 17 O s 103 -3.565134 4 C py 10 -2.996705 1 O s 99 -2.998556 4 C py 455 2.724862 17 O s 169 -2.446802 7 C s Vector 372 Occ=0.000000D+00 E= 3.464657D+00 MO Center= 2.6D-01, -1.7D-01, 1.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.453404 5 C s 252 -8.276971 10 C s 397 6.940929 15 O s 194 -6.756348 8 C s 196 6.715329 8 C py 225 -5.298107 9 C py 484 -4.878198 18 O s 97 -4.707970 4 C s 488 3.755617 18 O s 253 3.273869 10 C px Vector 373 Occ=0.000000D+00 E= 3.473785D+00 MO Center= 3.0D-01, 6.0D-02, 4.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.788763 15 O s 194 -7.532152 8 C s 281 5.162955 11 C s 223 4.279251 9 C s 225 -4.273507 9 C py 224 -4.252061 9 C px 43 -4.162301 2 N s 430 4.071541 16 N s 165 3.656612 7 C s 14 3.300575 1 O s Vector 374 Occ=0.000000D+00 E= 3.502265D+00 MO Center= -8.4D-02, 1.8D-01, -1.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.828960 9 C s 97 -4.383653 4 C s 397 4.134641 15 O s 224 -3.994454 9 C px 195 -3.214351 8 C px 43 3.157379 2 N s 254 3.022389 10 C py 126 2.965781 5 C s 10 2.881611 1 O s 99 -2.883248 4 C py Vector 375 Occ=0.000000D+00 E= 3.509708D+00 MO Center= -3.2D-01, -4.8D-01, -3.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.749091 11 C s 430 6.926733 16 N s 97 -6.325961 4 C s 252 -4.818670 10 C s 283 4.297978 11 C py 488 -3.823260 18 O s 99 -3.515344 4 C py 484 3.450024 18 O s 194 -3.125910 8 C s 253 3.091495 10 C px Vector 376 Occ=0.000000D+00 E= 3.549659D+00 MO Center= -1.2D-01, -3.8D-02, -3.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.071189 9 C s 165 6.451595 7 C s 169 6.443025 7 C s 126 -5.699874 5 C s 43 5.416085 2 N s 97 -3.868045 4 C s 130 -3.701160 5 C s 194 -3.527463 8 C s 281 3.519076 11 C s 225 -3.137934 9 C py Vector 377 Occ=0.000000D+00 E= 3.553467D+00 MO Center= -2.1D-01, 1.8D-01, -9.8D-03, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.092129 5 C s 281 -4.876982 11 C s 43 3.669980 2 N s 397 3.143372 15 O s 314 2.763495 12 N s 169 -2.335854 7 C s 196 2.245985 8 C py 368 2.184528 14 O s 225 -2.159277 9 C py 98 2.082753 4 C px Vector 378 Occ=0.000000D+00 E= 3.588636D+00 MO Center= -4.2D-01, -3.1D-02, -9.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.779575 7 C s 165 7.774366 7 C s 126 -6.981678 5 C s 130 -3.795905 5 C s 168 3.744644 7 C pz 97 3.400149 4 C s 129 3.279228 5 C pz 133 3.091649 5 C pz 194 3.094428 8 C s 397 -2.724736 15 O s Vector 379 Occ=0.000000D+00 E= 3.597659D+00 MO Center= 1.4D-01, -4.0D-01, -1.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.190084 5 C s 252 -12.113755 10 C s 97 -7.767374 4 C s 169 -7.160689 7 C s 281 6.292248 11 C s 283 6.205069 11 C py 99 -5.574277 4 C py 165 -3.988725 7 C s 430 -3.852691 16 N s 196 3.801236 8 C py Vector 380 Occ=0.000000D+00 E= 3.629797D+00 MO Center= 4.7D-02, -2.3D-01, -2.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.653181 5 C s 252 -3.861283 10 C s 430 -3.391798 16 N s 43 -3.131207 2 N s 196 2.885718 8 C py 127 2.702140 5 C px 129 2.403268 5 C pz 459 2.326879 17 O s 169 -2.158124 7 C s 223 2.128180 9 C s Vector 381 Occ=0.000000D+00 E= 3.650290D+00 MO Center= 7.9D-02, 5.7D-01, -2.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -4.311819 8 C s 430 4.289204 16 N s 97 4.006367 4 C s 165 -3.527406 7 C s 128 2.851780 5 C py 223 -2.765962 9 C s 200 -2.338525 8 C py 455 2.171685 17 O s 127 -2.035996 5 C px 459 -1.843339 17 O s Vector 382 Occ=0.000000D+00 E= 3.658751D+00 MO Center= 5.7D-01, 4.5D-03, 1.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -6.879858 10 C s 126 6.433622 5 C s 225 -3.263758 9 C py 196 3.238565 8 C py 281 2.714861 11 C s 169 -2.253587 7 C s 314 2.210146 12 N s 14 2.167292 1 O s 401 2.134667 15 O s 132 2.021574 5 C py Vector 383 Occ=0.000000D+00 E= 3.670990D+00 MO Center= -2.0D-03, 1.5D-01, -2.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.099140 9 C s 252 -3.134163 10 C s 281 2.909234 11 C s 195 -2.723094 8 C px 314 -2.541691 12 N s 430 -2.457795 16 N s 165 -2.393443 7 C s 14 2.341319 1 O s 98 -2.109521 4 C px 169 -2.042398 7 C s Vector 384 Occ=0.000000D+00 E= 3.679684D+00 MO Center= -3.2D-01, -3.2D-01, -4.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.546120 5 C s 252 -3.580474 10 C s 99 -3.266428 4 C py 98 3.051950 4 C px 283 3.028702 11 C py 253 2.485651 10 C px 426 2.314145 16 N s 129 2.288613 5 C pz 194 -2.076204 8 C s 165 2.032784 7 C s Vector 385 Occ=0.000000D+00 E= 3.690565D+00 MO Center= -4.8D-01, 1.7D-01, -7.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.282112 5 C s 252 -3.364596 10 C s 127 3.181946 5 C px 39 -2.932426 2 N s 99 -2.900639 4 C py 223 2.551259 9 C s 97 -2.262063 4 C s 515 -2.258818 20 H s 281 2.170839 11 C s 162 2.091382 7 C px Vector 386 Occ=0.000000D+00 E= 3.707248D+00 MO Center= -2.3D-01, 3.4D-03, -4.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.172894 7 C s 169 5.776985 7 C s 97 -5.203176 4 C s 314 -4.181324 12 N s 194 -4.143265 8 C s 196 3.389896 8 C py 129 3.365583 5 C pz 147 3.186424 6 H s 225 -3.126113 9 C py 127 3.016829 5 C px Vector 387 Occ=0.000000D+00 E= 3.717804D+00 MO Center= -5.0D-01, -1.1D-01, -6.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 4.247198 7 C s 97 -3.498898 4 C s 426 3.308727 16 N s 169 3.012090 7 C s 430 2.953769 16 N s 126 2.823158 5 C s 99 -2.754839 4 C py 397 -2.671323 15 O s 129 2.391816 5 C pz 194 -2.379411 8 C s Vector 388 Occ=0.000000D+00 E= 3.731512D+00 MO Center= 1.0D-01, 4.1D-02, -2.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.309512 8 C s 126 -5.239430 5 C s 430 -3.723204 16 N s 252 3.013851 10 C s 127 -2.577199 5 C px 223 -2.111105 9 C s 224 2.061257 9 C px 253 -1.990482 10 C px 97 1.957951 4 C s 98 -1.793560 4 C px Vector 389 Occ=0.000000D+00 E= 3.740889D+00 MO Center= -3.8D-03, -1.7D-01, -5.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -4.995779 10 C s 223 4.603602 9 C s 97 -3.287535 4 C s 169 -3.057944 7 C s 225 -3.008848 9 C py 253 2.891076 10 C px 281 2.473480 11 C s 515 2.477719 20 H s 282 -2.250440 11 C px 254 -2.172949 10 C py Vector 390 Occ=0.000000D+00 E= 3.774326D+00 MO Center= -4.1D-01, -1.0D-01, -6.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 283 -2.491991 11 C py 254 -2.462945 10 C py 252 2.342772 10 C s 282 -2.253449 11 C px 14 -2.065355 1 O s 97 -1.688675 4 C s 180 -1.676382 7 C dxy 167 1.626736 7 C py 98 -1.574623 4 C px 103 1.526682 4 C py Vector 391 Occ=0.000000D+00 E= 3.785994D+00 MO Center= -8.5D-01, -8.0D-02, -1.4D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 3.029296 5 C px 166 -2.507119 7 C px 223 -2.513539 9 C s 43 2.351157 2 N s 430 2.065975 16 N s 488 -1.974357 18 O s 147 1.691191 6 H s 426 -1.693462 16 N s 148 1.670160 6 H s 525 -1.663859 21 H s Vector 392 Occ=0.000000D+00 E= 3.794665D+00 MO Center= -6.1D-01, -3.2D-01, -1.2D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 4.564905 5 C py 223 -3.116719 9 C s 200 -2.067356 8 C py 167 -2.003546 7 C py 165 -1.912366 7 C s 97 1.854131 4 C s 98 -1.787817 4 C px 180 1.778883 7 C dxy 195 1.618354 8 C px 196 1.525072 8 C py Vector 393 Occ=0.000000D+00 E= 3.811449D+00 MO Center= -4.5D-02, -4.7D-01, -1.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.232290 10 C s 223 -5.557744 9 C s 126 -4.928378 5 C s 194 3.673934 8 C s 253 -3.263885 10 C px 98 -3.226342 4 C px 283 -3.219422 11 C py 43 3.200921 2 N s 97 -3.077216 4 C s 397 -2.765069 15 O s Vector 394 Occ=0.000000D+00 E= 3.821401D+00 MO Center= -2.2D-01, 2.6D-01, -1.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.522841 9 C s 195 -6.005202 8 C px 281 -4.736430 11 C s 194 -4.539006 8 C s 98 4.464282 4 C px 224 -3.502195 9 C px 97 3.160969 4 C s 282 2.883699 11 C px 128 -2.726567 5 C py 197 -2.634736 8 C pz Vector 395 Occ=0.000000D+00 E= 3.836326D+00 MO Center= -5.3D-01, -1.4D-01, -5.8D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 6.178314 5 C py 97 4.830517 4 C s 194 -4.503758 8 C s 196 4.222777 8 C py 99 3.002192 4 C py 225 -2.807553 9 C py 98 -2.294591 4 C px 141 2.172790 5 C dxy 397 2.066803 15 O s 126 -2.001907 5 C s Vector 396 Occ=0.000000D+00 E= 3.860927D+00 MO Center= -6.2D-01, -4.7D-01, -5.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.510523 4 C s 126 -3.512173 5 C s 535 -2.724310 22 H s 525 2.307491 21 H s 99 2.247148 4 C py 281 -2.165087 11 C s 128 2.086198 5 C py 225 1.881281 9 C py 194 -1.849318 8 C s 426 1.855995 16 N s Vector 397 Occ=0.000000D+00 E= 3.871074D+00 MO Center= -3.4D-01, -2.9D-02, -4.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.112916 11 C s 99 2.582537 4 C py 126 -2.555088 5 C s 505 2.452270 19 H s 128 2.371381 5 C py 254 2.271986 10 C py 194 2.242734 8 C s 141 1.960464 5 C dxy 459 1.910686 17 O s 183 -1.771314 7 C dyz Vector 398 Occ=0.000000D+00 E= 3.892404D+00 MO Center= -4.5D-01, 1.6D-01, -2.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -7.268551 10 C s 126 7.003864 5 C s 194 -5.187240 8 C s 223 5.045002 9 C s 225 -4.110255 9 C py 281 3.250962 11 C s 196 3.049361 8 C py 397 3.035996 15 O s 430 -2.664249 16 N s 122 -2.499875 5 C s Vector 399 Occ=0.000000D+00 E= 3.912961D+00 MO Center= -5.3D-01, 1.8D-01, -2.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.989032 7 C s 126 -8.769901 5 C s 97 8.607290 4 C s 194 6.440238 8 C s 130 -5.109038 5 C s 133 4.684451 5 C pz 397 3.485130 15 O s 426 -2.882969 16 N s 129 -2.614600 5 C pz 200 2.623877 8 C py Vector 400 Occ=0.000000D+00 E= 3.922729D+00 MO Center= -3.3D-01, 1.3D-02, -1.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.619396 9 C s 194 -5.806000 8 C s 169 -5.473448 7 C s 225 -3.975545 9 C py 126 3.545180 5 C s 397 3.153458 15 O s 133 -2.969957 5 C pz 253 2.950355 10 C px 252 -2.532325 10 C s 147 -2.350205 6 H s Vector 401 Occ=0.000000D+00 E= 3.945451D+00 MO Center= -7.3D-01, 4.5D-01, -1.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.702746 9 C s 195 -2.598836 8 C px 426 -2.132332 16 N s 201 1.869800 8 C pz 200 -1.796773 8 C py 314 -1.737058 12 N s 430 1.636730 16 N s 98 1.548483 4 C px 488 -1.492918 18 O s 224 -1.472894 9 C px Vector 402 Occ=0.000000D+00 E= 3.978344D+00 MO Center= 1.2D-01, 2.0D+00, 4.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 2.282094 8 C s 126 -1.815903 5 C s 223 -1.767754 9 C s 252 1.753481 10 C s 122 1.391753 5 C s 165 1.231521 7 C s 128 -1.162463 5 C py 143 1.008472 5 C dyy 169 0.988429 7 C s 550 -0.978886 23 H pz Vector 403 Occ=0.000000D+00 E= 3.988610D+00 MO Center= -6.1D-01, -5.9D-01, -5.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -10.747387 5 C s 97 9.921147 4 C s 194 9.538116 8 C s 223 -8.795219 9 C s 252 8.103676 10 C s 169 6.860763 7 C s 281 -5.808134 11 C s 225 4.398918 9 C py 133 3.545119 5 C pz 130 -3.511787 5 C s Vector 404 Occ=0.000000D+00 E= 3.997429D+00 MO Center= -6.4D-01, 2.0D-01, -5.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.327414 9 C s 194 -2.771334 8 C s 238 -2.005955 9 C dxy 122 1.895031 5 C s 43 -1.818664 2 N s 131 1.756928 5 C px 212 -1.731708 8 C dyz 133 -1.610907 5 C pz 142 1.574575 5 C dxz 269 -1.556166 10 C dyy Vector 405 Occ=0.000000D+00 E= 4.009313D+00 MO Center= -1.1D+00, 4.8D-02, -2.3D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.727924 11 C s 132 3.374696 5 C py 195 2.630624 8 C px 430 -2.611705 16 N s 97 -2.469850 4 C s 98 -2.318044 4 C px 128 2.315622 5 C py 126 2.000515 5 C s 426 1.858909 16 N s 39 -1.840633 2 N s Vector 406 Occ=0.000000D+00 E= 4.029754D+00 MO Center= -2.8D-01, 3.0D-01, -4.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.599991 8 C s 126 -5.233572 5 C s 223 -5.251539 9 C s 252 4.282671 10 C s 128 -2.831806 5 C py 112 2.698282 4 C dxy 296 2.467654 11 C dxy 144 -2.359956 5 C dyz 269 -2.233989 10 C dyy 122 1.971269 5 C s Vector 407 Occ=0.000000D+00 E= 4.062659D+00 MO Center= 5.7D-01, -1.2D-01, -6.9D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 4.663830 9 C py 397 -3.476718 15 O s 112 -3.155430 4 C dxy 254 3.006516 10 C py 169 2.412971 7 C s 283 2.363585 11 C py 196 -2.282811 8 C py 267 -2.064358 10 C dxy 99 -1.951482 4 C py 287 1.928159 11 C py Vector 408 Occ=0.000000D+00 E= 4.085182D+00 MO Center= -6.6D-01, -5.2D-02, -8.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.474183 7 C s 142 -2.746632 5 C dxz 147 -2.740400 6 H s 169 -2.483982 7 C s 269 -2.320800 10 C dyy 296 2.224099 11 C dxy 194 -2.211082 8 C s 129 2.049447 5 C pz 252 1.914170 10 C s 196 1.903627 8 C py Vector 409 Occ=0.000000D+00 E= 4.087397D+00 MO Center= 4.0D-02, -5.8D-02, -6.8D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.464257 11 C s 238 4.095181 9 C dxy 252 -3.733265 10 C s 97 -3.291437 4 C s 427 -2.276820 16 N px 484 -2.266270 18 O s 267 -2.067326 10 C dxy 296 2.068147 11 C dxy 254 2.010653 10 C py 209 1.983266 8 C dxy Vector 410 Occ=0.000000D+00 E= 4.116378D+00 MO Center= 9.9D-01, -1.7D+00, 3.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 2.303773 7 C s 169 1.576309 7 C s 43 1.495035 2 N s 126 1.458636 5 C s 267 1.408112 10 C dxy 130 -1.291193 5 C s 102 1.089618 4 C px 97 -1.035334 4 C s 194 -1.015717 8 C s 196 0.996871 8 C py Vector 411 Occ=0.000000D+00 E= 4.147611D+00 MO Center= 4.0D-01, 1.0D-01, -9.4D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.632769 10 C s 223 -3.058926 9 C s 169 -3.023702 7 C s 194 2.553492 8 C s 238 -2.480601 9 C dxy 267 -2.235327 10 C dxy 225 2.188701 9 C py 401 -1.906101 15 O s 241 -1.846755 9 C dyz 196 -1.827500 8 C py Vector 412 Occ=0.000000D+00 E= 4.157644D+00 MO Center= -8.2D-01, 2.6D-02, -1.0D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.700209 11 C s 223 -4.114033 9 C s 97 -3.742018 4 C s 194 2.794377 8 C s 128 2.441506 5 C py 169 -2.239964 7 C s 98 -2.034188 4 C px 296 2.022373 11 C dxy 535 1.999834 22 H s 144 1.922257 5 C dyz Vector 413 Occ=0.000000D+00 E= 4.180767D+00 MO Center= -2.6D-01, -3.0D-01, -6.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 -2.565128 11 C dxy 93 2.391864 4 C s 194 2.257837 8 C s 254 -1.943301 10 C py 535 -1.927587 22 H s 267 -1.787289 10 C dxy 224 1.734394 9 C px 169 1.676741 7 C s 111 1.664542 4 C dxx 128 1.672151 5 C py Vector 414 Occ=0.000000D+00 E= 4.224138D+00 MO Center= -2.7D-01, -3.1D-02, -4.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.470424 5 C s 223 -5.685661 9 C s 195 4.698490 8 C px 224 4.536090 9 C px 194 4.222828 8 C s 277 -4.010575 11 C s 269 3.770606 10 C dyy 97 -3.737529 4 C s 93 3.512553 4 C s 248 3.331786 10 C s Vector 415 Occ=0.000000D+00 E= 4.233976D+00 MO Center= -6.9D-01, -1.2D-01, -1.4D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.821286 5 C s 535 2.609873 22 H s 194 -2.517893 8 C s 281 -1.997530 11 C s 296 1.995118 11 C dxy 169 -1.809746 7 C s 298 -1.815526 11 C dyy 114 1.579348 4 C dyy 122 -1.571198 5 C s 127 1.493846 5 C px Vector 416 Occ=0.000000D+00 E= 4.250341D+00 MO Center= -1.9D-01, -1.0D-01, -5.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.403990 11 C s 223 8.268107 9 C s 252 -7.897403 10 C s 277 -4.534275 11 C s 126 -3.853473 5 C s 97 -3.776821 4 C s 98 -3.238756 4 C px 269 2.814563 10 C dyy 298 -2.800219 11 C dyy 219 -2.763738 9 C s Vector 417 Occ=0.000000D+00 E= 4.280410D+00 MO Center= -2.0D-01, 6.1D-03, -6.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 2.940635 11 C dxy 535 2.858573 22 H s 223 -2.618172 9 C s 254 2.327860 10 C py 209 2.304669 8 C dxy 298 -2.194983 11 C dyy 281 2.021625 11 C s 266 1.914894 10 C dxx 165 -1.707058 7 C s 97 1.677908 4 C s Vector 418 Occ=0.000000D+00 E= 4.288730D+00 MO Center= -6.4D-01, -2.2D-01, -1.3D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.341059 10 C s 97 3.796425 4 C s 126 -3.756263 5 C s 196 -3.045696 8 C py 535 2.949831 22 H s 128 -2.631120 5 C py 165 -2.353063 7 C s 296 2.344957 11 C dxy 281 -2.049743 11 C s 426 1.763729 16 N s Vector 419 Occ=0.000000D+00 E= 4.291753D+00 MO Center= -1.0D+00, 9.0D-02, -1.7D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.708805 7 C s 535 2.872305 22 H s 298 -2.655994 11 C dyy 194 -2.471032 8 C s 126 2.298585 5 C s 127 -2.241354 5 C px 277 -2.159753 11 C s 130 -2.075193 5 C s 430 2.063287 16 N s 190 2.037120 8 C s Vector 420 Occ=0.000000D+00 E= 4.315038D+00 MO Center= -4.2D-01, -9.2D-02, -1.1D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.996019 10 C s 194 -2.969005 8 C s 281 -2.755224 11 C s 169 1.820259 7 C s 97 1.659922 4 C s 209 -1.615513 8 C dxy 535 1.508975 22 H s 254 -1.480277 10 C py 283 -1.391491 11 C py 167 -1.244851 7 C py Vector 421 Occ=0.000000D+00 E= 4.342492D+00 MO Center= -2.4D-01, -2.7D-01, -2.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.211434 4 C s 281 -3.534095 11 C s 252 -2.998076 10 C s 426 2.293126 16 N s 223 2.105801 9 C s 282 1.992269 11 C px 194 -1.929289 8 C s 39 -1.769733 2 N s 401 -1.715297 15 O s 248 1.696894 10 C s Vector 422 Occ=0.000000D+00 E= 4.357667D+00 MO Center= -7.8D-01, -2.0D-01, -5.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 10.097013 10 C s 126 -8.579164 5 C s 281 -8.389415 11 C s 194 8.251624 8 C s 97 7.260958 4 C s 223 -7.023411 9 C s 99 3.755421 4 C py 196 -3.768358 8 C py 127 -3.640841 5 C px 225 3.548594 9 C py Vector 423 Occ=0.000000D+00 E= 4.382659D+00 MO Center= 2.1D-01, 7.5D-01, -3.0D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 3.779273 23 H s 223 3.662050 9 C s 254 -3.595188 10 C py 252 -2.590515 10 C s 401 -2.589284 15 O s 225 -2.572148 9 C py 224 2.506785 9 C px 128 2.333377 5 C py 282 -2.215625 11 C px 98 -1.776141 4 C px Vector 424 Occ=0.000000D+00 E= 4.402531D+00 MO Center= -2.3D-01, 8.7D-01, 1.5D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.247594 8 C s 252 -3.191814 10 C s 459 -2.020424 17 O s 546 1.858229 23 H s 224 1.738348 9 C px 240 1.695112 9 C dyy 126 -1.563389 5 C s 128 -1.555796 5 C py 401 -1.530393 15 O s 266 -1.500488 10 C dxx Vector 425 Occ=0.000000D+00 E= 4.427296D+00 MO Center= -9.2D-01, 3.8D-02, -1.3D+00, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.948064 5 C s 97 8.223116 4 C s 99 3.990306 4 C py 281 -3.864504 11 C s 165 -3.502993 7 C s 127 -3.397502 5 C px 128 2.699623 5 C py 122 2.540133 5 C s 546 2.533144 23 H s 169 -2.468261 7 C s Vector 426 Occ=0.000000D+00 E= 4.441916D+00 MO Center= 2.0D-01, 1.3D+00, 3.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.589072 8 C s 223 -6.164995 9 C s 252 4.592405 10 C s 281 -4.149445 11 C s 97 3.092595 4 C s 129 -2.856083 5 C pz 195 2.781107 8 C px 224 2.396098 9 C px 397 -2.406174 15 O s 225 2.342672 9 C py Vector 427 Occ=0.000000D+00 E= 4.452584D+00 MO Center= -8.3D-01, -2.2D-02, -5.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 5.711302 8 C s 97 -4.132651 4 C s 128 -4.020275 5 C py 223 -3.505702 9 C s 196 -3.174074 8 C py 238 -2.936214 9 C dxy 126 -2.087557 5 C s 488 2.061298 18 O s 426 2.050414 16 N s 431 2.024915 16 N px Vector 428 Occ=0.000000D+00 E= 4.526543D+00 MO Center= -1.3D+00, 2.0D-01, -4.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.977930 5 C s 97 -7.968128 4 C s 194 -5.808691 8 C s 252 -5.538154 10 C s 129 4.968343 5 C pz 196 4.949098 8 C py 99 -4.322863 4 C py 127 3.899828 5 C px 122 -3.782829 5 C s 223 3.262825 9 C s Vector 429 Occ=0.000000D+00 E= 4.546863D+00 MO Center= 1.9D+00, -7.3D-02, 7.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 3.956764 10 C py 267 -3.073144 10 C dxy 224 -2.978819 9 C px 283 2.798702 11 C py 225 2.710240 9 C py 281 2.256359 11 C s 282 1.785413 11 C px 308 1.761612 12 N py 343 -1.706708 13 O s 196 -1.642508 8 C py Vector 430 Occ=0.000000D+00 E= 4.572096D+00 MO Center= -5.5D-01, 3.3D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.832872 8 C s 224 4.191374 9 C px 254 -3.587939 10 C py 223 -3.521324 9 C s 238 -3.243309 9 C dxy 126 -2.709007 5 C s 195 2.616049 8 C px 98 -2.524968 4 C px 283 -2.426983 11 C py 128 2.344520 5 C py Vector 431 Occ=0.000000D+00 E= 4.611610D+00 MO Center= -1.8D-01, -5.3D-01, -1.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.121973 4 C s 282 3.298566 11 C px 252 -3.201048 10 C s 126 2.890288 5 C s 254 2.856035 10 C py 98 2.746516 4 C px 281 -2.726963 11 C s 238 2.592902 9 C dxy 430 -2.277948 16 N s 209 2.224680 8 C dxy Vector 432 Occ=0.000000D+00 E= 4.652281D+00 MO Center= -1.9D-01, -6.9D-01, -7.0D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.985862 4 C dxy 282 3.507855 11 C px 223 -3.383761 9 C s 254 3.281745 10 C py 194 -3.031245 8 C s 238 -2.946924 9 C dxy 397 2.840893 15 O s 296 2.565825 11 C dxy 269 -2.431103 10 C dyy 97 2.413947 4 C s Vector 433 Occ=0.000000D+00 E= 4.719777D+00 MO Center= -2.7D-01, -5.1D-02, -2.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.097988 5 C s 281 7.030425 11 C s 252 -5.155283 10 C s 194 -5.128673 8 C s 296 -4.623069 11 C dxy 97 -3.785076 4 C s 209 3.289386 8 C dxy 225 -3.187591 9 C py 122 -3.055615 5 C s 397 2.991774 15 O s Vector 434 Occ=0.000000D+00 E= 4.821976D+00 MO Center= -8.8D-01, -6.2D-01, -7.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.301699 5 C s 97 -3.587238 4 C s 194 -3.465565 8 C s 122 -2.974970 5 C s 238 2.629675 9 C dxy 269 2.621197 10 C dyy 223 2.519626 9 C s 252 -2.496061 10 C s 209 2.462232 8 C dxy 277 -2.388244 11 C s Vector 435 Occ=0.000000D+00 E= 4.835092D+00 MO Center= 1.0D+00, -3.5D-02, 6.7D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 3.936287 22 H s 266 2.958420 10 C dxx 296 2.913980 11 C dxy 281 -2.783383 11 C s 298 -2.742658 11 C dyy 126 2.006182 5 C s 268 1.943839 10 C dxz 248 1.871937 10 C s 277 -1.584583 11 C s 426 -1.580810 16 N s Vector 436 Occ=0.000000D+00 E= 4.880298D+00 MO Center= -1.1D+00, 1.7D-01, -2.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -2.977826 16 N s 126 2.789798 5 C s 97 -2.235618 4 C s 296 -2.133996 11 C dxy 535 -2.059661 22 H s 39 1.894545 2 N s 114 -1.878139 4 C dyy 112 -1.817202 4 C dxy 252 -1.823907 10 C s 211 1.783229 8 C dyy Vector 437 Occ=0.000000D+00 E= 4.912969D+00 MO Center= 5.6D-01, -2.5D-01, 5.7D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 3.638110 12 N s 426 -2.881154 16 N s 281 -2.270098 11 C s 97 2.240959 4 C s 39 -2.122627 2 N s 194 1.721105 8 C s 112 1.692390 4 C dxy 296 1.555842 11 C dxy 196 1.438979 8 C py 253 -1.419242 10 C px Vector 438 Occ=0.000000D+00 E= 4.990935D+00 MO Center= -1.1D+00, -1.9D+00, -4.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.511988 5 C s 194 -1.568951 8 C s 169 -1.255975 7 C s 49 -1.211522 2 N dxz 55 1.146585 2 N dxz 115 0.952245 4 C dyz 147 -0.866635 6 H s 129 0.834294 5 C pz 165 -0.832001 7 C s 252 -0.826920 10 C s Vector 439 Occ=0.000000D+00 E= 4.999865D+00 MO Center= -9.5D-01, 1.3D+00, 1.3D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.289516 4 C s 126 -1.902661 5 C s 223 -1.709192 9 C s 426 1.695745 16 N s 252 1.562253 10 C s 225 1.528111 9 C py 39 -1.430650 2 N s 196 -1.242773 8 C py 436 1.135097 16 N dxz 253 -1.123498 10 C px Vector 440 Occ=0.000000D+00 E= 5.017234D+00 MO Center= -1.0D+00, -2.0D+00, -4.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.599940 2 N dyz 57 -1.459408 2 N dyz 194 -1.309400 8 C s 126 1.087858 5 C s 97 -0.887580 4 C s 113 -0.886415 4 C dxz 525 -0.804536 21 H s 54 0.775225 2 N dxy 100 0.745646 4 C pz 165 0.702981 7 C s Vector 441 Occ=0.000000D+00 E= 5.026707D+00 MO Center= 2.0D+00, 7.9D-02, 7.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.508499 11 C s 97 -3.715031 4 C s 310 -3.234677 12 N s 98 -2.738268 4 C px 253 2.658665 10 C px 282 -2.374335 11 C px 169 -1.914403 7 C s 224 -1.846387 9 C px 195 -1.446863 8 C px 328 1.238826 12 N dyz Vector 442 Occ=0.000000D+00 E= 5.038849D+00 MO Center= 3.7D-01, 5.0D-01, 3.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.290803 9 C s 254 -2.279999 10 C py 310 -2.209094 12 N s 194 -2.025993 8 C s 282 -1.823998 11 C px 253 1.705938 10 C px 225 -1.331598 9 C py 195 -1.159994 8 C px 438 -1.068563 16 N dyz 444 1.011981 16 N dyz Vector 443 Occ=0.000000D+00 E= 5.045138D+00 MO Center= 7.9D-01, 8.4D-01, 4.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 -3.294208 10 C py 281 -3.207927 11 C s 223 3.117453 9 C s 283 -1.718494 11 C py 97 1.477965 4 C s 99 1.393295 4 C py 224 1.236288 9 C px 128 1.017518 5 C py 282 -0.951512 11 C px 438 0.947798 16 N dyz Vector 444 Occ=0.000000D+00 E= 5.121858D+00 MO Center= 1.2D+00, -6.0D-01, 4.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.876944 11 C s 126 2.382446 5 C s 112 -2.250018 4 C dxy 39 -2.221520 2 N s 343 -2.129734 13 O s 296 -2.024889 11 C dxy 430 -1.783153 16 N s 223 -1.547612 9 C s 165 -1.478321 7 C s 316 1.482961 12 N py Vector 445 Occ=0.000000D+00 E= 5.134619D+00 MO Center= -1.0D-01, 1.3D+00, 4.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.106351 9 C s 195 -1.161315 8 C px 454 1.091120 17 O pz 372 -1.060805 14 O s 316 -1.011857 12 N py 43 0.898744 2 N s 450 -0.874568 17 O pz 103 0.857415 4 C py 224 -0.827117 9 C px 200 0.808153 8 C py Vector 446 Occ=0.000000D+00 E= 5.139969D+00 MO Center= 1.0D+00, 2.4D-01, 6.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 -2.601344 11 C dxy 223 2.533553 9 C s 126 2.368202 5 C s 39 -2.242304 2 N s 112 -2.133825 4 C dxy 281 2.046763 11 C s 535 -1.581261 22 H s 195 -1.515711 8 C px 122 -1.444785 5 C s 14 1.322940 1 O s Vector 447 Occ=0.000000D+00 E= 5.149792D+00 MO Center= -2.0D-01, -2.3D+00, 8.2D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.233793 1 O pz 133 1.213429 5 C pz 194 1.055323 8 C s 5 -0.992893 1 O pz 254 -0.923756 10 C py 131 -0.898124 5 C px 281 -0.900021 11 C s 229 -0.842729 9 C py 13 -0.811288 1 O pz 169 0.752300 7 C s Vector 448 Occ=0.000000D+00 E= 5.158196D+00 MO Center= 1.6D+00, 1.6D-01, 4.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.437737 11 C s 316 2.035922 12 N py 169 -1.997105 7 C s 39 -1.782844 2 N s 343 -1.476168 13 O s 296 -1.422910 11 C dxy 254 1.407010 10 C py 102 -1.379410 4 C px 372 1.374076 14 O s 130 1.359184 5 C s Vector 449 Occ=0.000000D+00 E= 5.162949D+00 MO Center= -1.8D+00, -9.1D-01, -7.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 1.326582 4 C py 459 1.281585 17 O s 430 -1.250917 16 N s 126 1.069697 5 C s 128 1.059510 5 C py 431 -1.053684 16 N px 67 1.042206 3 O pz 200 1.033771 8 C py 287 -1.012822 11 C py 223 0.903839 9 C s Vector 450 Occ=0.000000D+00 E= 5.176036D+00 MO Center= -1.2D+00, 8.0D-01, -3.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.417854 7 C s 343 1.279546 13 O s 72 -1.259134 3 O s 44 -1.238910 2 N px 194 1.203690 8 C s 126 1.135722 5 C s 426 -1.136713 16 N s 238 1.096053 9 C dxy 257 1.093609 10 C px 316 -1.092643 12 N py Vector 451 Occ=0.000000D+00 E= 5.182590D+00 MO Center= 8.5D-01, -2.4D-02, 1.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -2.873459 12 N s 257 2.818190 10 C px 426 2.147962 16 N s 39 -1.979276 2 N s 286 -1.806688 11 C px 238 -1.794956 9 C dxy 97 1.768297 4 C s 223 -1.685133 9 C s 267 1.661468 10 C dxy 250 -1.643067 10 C py Vector 452 Occ=0.000000D+00 E= 5.186053D+00 MO Center= 1.4D+00, -8.3D-01, 6.7D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.028470 5 C s 314 -2.179155 12 N s 426 -2.136470 16 N s 257 1.933768 10 C px 310 1.901547 12 N s 343 1.830619 13 O s 253 -1.601161 10 C px 43 -1.592689 2 N s 282 1.519120 11 C px 14 1.511151 1 O s Vector 453 Occ=0.000000D+00 E= 5.189473D+00 MO Center= -3.8D-01, 5.6D-01, 7.7D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 2.450131 10 C s 97 2.232906 4 C s 126 -2.224097 5 C s 165 1.790398 7 C s 223 -1.712433 9 C s 281 -1.617022 11 C s 426 1.509253 16 N s 39 -1.450350 2 N s 253 -1.263671 10 C px 201 -1.253818 8 C pz Vector 454 Occ=0.000000D+00 E= 5.200689D+00 MO Center= -4.2D-01, -3.4D-01, -1.7D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 2.560444 10 C px 44 -2.302345 2 N px 72 -2.307895 3 O s 169 -2.165610 7 C s 194 1.988627 8 C s 228 -1.857093 9 C px 431 -1.841959 16 N px 126 -1.814552 5 C s 314 -1.745122 12 N s 286 -1.599569 11 C px Vector 455 Occ=0.000000D+00 E= 5.216145D+00 MO Center= -1.6D-01, 1.2D-01, -2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 3.653939 16 N s 126 -2.892917 5 C s 169 2.598471 7 C s 130 -2.244935 5 C s 102 1.940427 4 C px 372 -1.916423 14 O s 199 1.861847 8 C px 252 1.781823 10 C s 44 -1.746795 2 N px 72 -1.743428 3 O s Vector 456 Occ=0.000000D+00 E= 5.221214D+00 MO Center= -9.0D-01, -3.6D-01, -1.3D+00, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.661653 2 N s 72 -3.097771 3 O s 132 2.419406 5 C py 430 -2.370282 16 N s 44 -2.328931 2 N px 296 2.209250 11 C dxy 102 2.082207 4 C px 112 2.007259 4 C dxy 488 1.876376 18 O s 286 -1.569135 11 C px Vector 457 Occ=0.000000D+00 E= 5.234415D+00 MO Center= 1.4D+00, -9.2D-01, 5.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.696645 5 C s 314 3.028512 12 N s 253 2.746762 10 C px 194 -2.413830 8 C s 72 2.109235 3 O s 310 -2.046247 12 N s 257 -2.029093 10 C px 343 -2.017748 13 O s 535 1.918211 22 H s 281 1.866684 11 C s Vector 458 Occ=0.000000D+00 E= 5.238829D+00 MO Center= -4.0D-01, -1.0D+00, -9.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -3.972154 16 N s 14 3.917458 1 O s 169 -3.636282 7 C s 43 -3.173567 2 N s 45 2.436777 2 N py 39 2.261886 2 N s 44 -2.152765 2 N px 132 1.811033 5 C py 199 -1.763198 8 C px 314 1.753194 12 N s Vector 459 Occ=0.000000D+00 E= 5.254253D+00 MO Center= -6.8D-01, 2.1D+00, 2.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 4.923509 17 O s 430 -4.374414 16 N s 432 -3.090710 16 N py 194 3.018832 8 C s 224 2.774278 9 C px 195 2.649570 8 C px 314 2.470188 12 N s 200 2.216290 8 C py 254 -1.768500 10 C py 126 -1.739504 5 C s Vector 460 Occ=0.000000D+00 E= 5.275662D+00 MO Center= -1.8D+00, 1.4D+00, -6.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 4.992825 16 N s 488 -4.890967 18 O s 431 -3.529356 16 N px 132 -2.769794 5 C py 43 -2.458174 2 N s 72 2.162572 3 O s 199 2.168954 8 C px 228 -1.634866 9 C px 131 1.472224 5 C px 44 1.454162 2 N px Vector 461 Occ=0.000000D+00 E= 5.288316D+00 MO Center= -7.8D-01, -1.3D+00, -6.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.819354 2 N s 72 -3.181876 3 O s 310 2.690413 12 N s 223 -2.636253 9 C s 126 2.194642 5 C s 314 -2.122258 12 N s 426 1.855813 16 N s 102 1.716810 4 C px 44 -1.665466 2 N px 103 1.628404 4 C py Vector 462 Occ=0.000000D+00 E= 5.339149D+00 MO Center= 6.5D-01, -6.0D-01, 2.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.451087 5 C s 310 -4.645886 12 N s 39 -4.297688 2 N s 314 3.114189 12 N s 122 -2.772935 5 C s 281 2.700221 11 C s 130 -2.686753 5 C s 43 2.527625 2 N s 426 -2.210706 16 N s 269 2.019683 10 C dyy Vector 463 Occ=0.000000D+00 E= 5.496065D+00 MO Center= 4.9D-01, -9.6D-01, 9.5D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.470928 2 N s 310 -4.252241 12 N s 99 2.823269 4 C py 194 -2.809310 8 C s 314 2.552345 12 N s 426 2.044614 16 N s 93 -2.018063 4 C s 267 2.027856 10 C dxy 253 1.947999 10 C px 43 -1.874881 2 N s Vector 464 Occ=0.000000D+00 E= 5.519637D+00 MO Center= -9.5D-01, 1.2D+00, -2.0D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 11.071370 16 N s 223 -5.076065 9 C s 39 -4.926208 2 N s 196 -4.650262 8 C py 225 3.613865 9 C py 126 -3.077074 5 C s 430 -2.873351 16 N s 195 2.514884 8 C px 254 2.521787 10 C py 422 -2.525284 16 N s Vector 465 Occ=0.000000D+00 E= 5.544541D+00 MO Center= 1.4D+00, -5.6D-01, 6.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.512716 2 N s 325 -2.891268 12 N dxy 126 -2.704414 5 C s 223 2.419112 9 C s 267 -2.012084 10 C dxy 99 1.576250 4 C py 281 -1.496402 11 C s 93 -1.381659 4 C s 277 1.330300 11 C s 316 -1.231080 12 N py Vector 466 Occ=0.000000D+00 E= 5.575484D+00 MO Center= 2.6D+00, -4.2D-02, 9.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.716029 12 N s 253 -4.365020 10 C px 194 3.207674 8 C s 311 -3.081744 12 N px 281 -3.001562 11 C s 223 -2.943914 9 C s 252 2.881829 10 C s 248 -2.854027 10 C s 426 -2.800323 16 N s 126 -2.335254 5 C s Vector 467 Occ=0.000000D+00 E= 5.626814D+00 MO Center= -1.0D+00, -2.8D-01, -1.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 2.919179 7 C s 441 -2.068760 16 N dxy 430 2.023427 16 N s 54 2.005059 2 N dxy 196 -1.903019 8 C py 209 1.892112 8 C dxy 112 -1.725124 4 C dxy 99 1.573795 4 C py 130 -1.458024 5 C s 428 -1.446776 16 N py Vector 468 Occ=0.000000D+00 E= 5.652314D+00 MO Center= -1.4D+00, -5.4D-02, -2.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 2.558328 2 N dxy 223 2.536343 9 C s 441 2.530135 16 N dxy 195 -2.392356 8 C px 196 2.173234 8 C py 430 -2.100956 16 N s 428 2.027130 16 N py 99 1.992272 4 C py 41 1.666794 2 N py 209 -1.469786 8 C dxy Vector 469 Occ=0.000000D+00 E= 5.705218D+00 MO Center= -4.2D-01, 7.3D-02, 8.6D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.165909 4 C dxy 267 2.839859 10 C dxy 209 2.698863 8 C dxy 97 -2.226289 4 C s 296 1.905453 11 C dxy 126 1.895738 5 C s 325 1.885224 12 N dxy 443 1.755436 16 N dyy 277 -1.687419 11 C s 43 1.648684 2 N s Vector 470 Occ=0.000000D+00 E= 5.787306D+00 MO Center= -1.2D+00, -4.8D-01, -2.8D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.510381 5 C s 112 -3.637095 4 C dxy 122 -3.525666 5 C s 194 -3.438864 8 C s 296 -2.717201 11 C dxy 196 2.457458 8 C py 252 -2.374448 10 C s 97 -2.258411 4 C s 145 -2.155469 5 C dzz 238 2.163880 9 C dxy Vector 471 Occ=0.000000D+00 E= 5.983942D+00 MO Center= 8.6D-01, 2.2D+00, 7.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.469149 10 C s 225 3.929037 9 C py 196 -3.663825 8 C py 126 -3.122460 5 C s 426 2.668964 16 N s 401 -2.081662 15 O s 223 -1.967987 9 C s 546 1.889512 23 H s 394 -1.855650 15 O px 254 1.739803 10 C py Vector 472 Occ=0.000000D+00 E= 6.232687D+00 MO Center= 1.5D-01, 2.1D+00, 5.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.668716 8 C s 252 2.343924 10 C s 238 -2.332203 9 C dxy 224 1.946514 9 C px 223 -1.890712 9 C s 426 1.691243 16 N s 196 -1.598883 8 C py 395 -1.506514 15 O py 225 1.482165 9 C py 221 -1.452841 9 C py Vector 473 Occ=0.000000D+00 E= 6.299248D+00 MO Center= 2.7D+00, 3.8D-02, 1.0D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 2.347897 12 N s 327 -1.597681 12 N dyy 306 -1.587756 12 N s 194 -1.300609 8 C s 314 -1.274296 12 N s 307 -1.200950 12 N px 269 1.180357 10 C dyy 223 1.090881 9 C s 366 1.026162 14 O py 97 -1.012434 4 C s Vector 474 Occ=0.000000D+00 E= 6.331287D+00 MO Center= -2.6D-01, 2.1D+00, 4.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 3.071332 8 C dxy 238 2.804576 9 C dxy 252 -2.743175 10 C s 281 2.165619 11 C s 223 2.074961 9 C s 194 -1.801746 8 C s 430 -1.785068 16 N s 126 1.659033 5 C s 237 -1.656570 9 C dxx 210 1.645388 8 C dxz Vector 475 Occ=0.000000D+00 E= 6.381444D+00 MO Center= -1.2D+00, -2.6D+00, -4.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.052788 2 N s 43 -1.985756 2 N s 112 -1.880982 4 C dxy 53 -1.687899 2 N dxx 65 1.529315 3 O px 111 1.448862 4 C dxx 54 1.440180 2 N dxy 35 -1.418302 2 N s 113 1.364110 4 C dxz 37 1.338315 2 N py Vector 476 Occ=0.000000D+00 E= 6.487009D+00 MO Center= -1.1D+00, 1.4D+00, 2.5D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.718927 16 N px 481 1.616957 18 O px 488 1.400418 18 O s 440 -1.277643 16 N dxx 498 1.252041 18 O dxx 223 1.153903 9 C s 196 -1.035104 8 C py 459 -1.028711 17 O s 427 0.939999 16 N px 126 -0.921663 5 C s Vector 477 Occ=0.000000D+00 E= 6.496788D+00 MO Center= 2.0D+00, 4.1D-01, 7.9D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 1.768836 12 N py 325 1.647764 12 N dxy 372 1.140388 14 O s 343 -1.130569 13 O s 309 -1.123355 12 N pz 267 1.056270 10 C dxy 337 1.060459 13 O py 354 -1.036486 13 O dxy 386 -1.038571 14 O dyz 366 1.008428 14 O py Vector 478 Occ=0.000000D+00 E= 6.515345D+00 MO Center= -1.0D+00, -2.7D+00, -4.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.846349 2 N px 126 -1.809230 5 C s 98 -1.636886 4 C px 14 -1.372601 1 O s 40 1.298391 2 N px 8 -1.275051 1 O py 54 -1.277820 2 N dxy 65 1.228805 3 O px 37 -1.167972 2 N py 72 1.170262 3 O s Vector 479 Occ=0.000000D+00 E= 6.861755D+00 MO Center= -7.4D-01, -3.5D+00, -2.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.156442 1 O dxz 22 0.816663 1 O dyz 26 -0.564119 1 O dxz 18 -0.555187 1 O dxx 80 -0.555823 3 O dyz 223 0.538730 9 C s 23 0.522615 1 O dzz 28 -0.408128 1 O dyz 169 -0.396471 7 C s 426 -0.364355 16 N s Vector 480 Occ=0.000000D+00 E= 6.868613D+00 MO Center= 3.1D+00, -2.2D-01, 1.2D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.300233 11 C s 310 -1.104141 12 N s 97 -1.006242 4 C s 194 -1.004108 8 C s 223 0.916493 9 C s 378 -0.915828 14 O dxz 253 0.908047 10 C px 224 -0.780459 9 C px 282 -0.691143 11 C px 98 -0.674909 4 C px Vector 481 Occ=0.000000D+00 E= 6.874599D+00 MO Center= -5.3D-01, 2.8D+00, 5.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.233330 17 O dxz 407 0.692444 15 O dxz 126 0.680432 5 C s 169 -0.651520 7 C s 471 -0.615567 17 O dxz 467 -0.572809 17 O dyz 409 -0.494745 15 O dyz 281 0.451249 11 C s 463 -0.404371 17 O dxx 133 -0.390701 5 C pz Vector 482 Occ=0.000000D+00 E= 6.897195D+00 MO Center= -2.0D+00, -1.7D+00, -6.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.402626 3 O dyz 128 0.727588 5 C py 86 -0.721922 3 O dyz 194 -0.583900 8 C s 22 0.579516 1 O dyz 496 0.551041 18 O dyz 77 -0.538315 3 O dxy 98 -0.538324 4 C px 200 0.449042 8 C py 43 -0.388412 2 N s Vector 483 Occ=0.000000D+00 E= 6.904587D+00 MO Center= -2.2D+00, 1.1D+00, -3.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 496 1.124022 18 O dyz 97 1.111591 4 C s 169 -1.111485 7 C s 223 -1.033957 9 C s 252 0.954485 10 C s 281 -0.952565 11 C s 126 -0.900415 5 C s 80 -0.800092 3 O dyz 148 -0.694388 6 H s 127 -0.655658 5 C px Vector 484 Occ=0.000000D+00 E= 6.910878D+00 MO Center= 3.1D+00, 1.5D-02, 1.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 -1.242459 10 C py 252 1.174842 10 C s 546 1.074450 23 H s 281 -1.068373 11 C s 349 -0.861063 13 O dxz 401 -0.854671 15 O s 224 0.829044 9 C px 314 -0.765941 12 N s 378 -0.724207 14 O dxz 267 -0.698173 10 C dxy Vector 485 Occ=0.000000D+00 E= 6.946484D+00 MO Center= 3.2D+00, 4.9D-01, 6.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.732906 11 C s 314 -1.607072 12 N s 126 1.455682 5 C s 97 -1.345523 4 C s 195 1.344997 8 C px 223 -1.188020 9 C s 312 -1.111729 12 N py 351 -1.109006 13 O dyz 194 1.089875 8 C s 253 1.014476 10 C px Vector 486 Occ=0.000000D+00 E= 6.952388D+00 MO Center= 3.0D+00, -8.4D-01, 1.5D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 2.647524 12 N s 126 -1.495260 5 C s 253 -1.463027 10 C px 310 1.404388 12 N s 97 -1.266401 4 C s 98 -1.198078 4 C px 223 -1.060010 9 C s 377 -1.020075 14 O dxy 169 1.011496 7 C s 43 0.985877 2 N s Vector 487 Occ=0.000000D+00 E= 6.978136D+00 MO Center= -4.7D-01, -3.2D+00, -1.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.788912 2 N s 281 2.694901 11 C s 252 -1.934228 10 C s 97 -1.794285 4 C s 126 -1.507961 5 C s 253 1.328721 10 C px 169 1.291308 7 C s 194 -1.258132 8 C s 254 1.027499 10 C py 20 -1.017315 1 O dxz Vector 488 Occ=0.000000D+00 E= 7.024737D+00 MO Center= -2.0D+00, 2.2D+00, -1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -2.213809 16 N s 223 2.157459 9 C s 165 -1.867614 7 C s 195 -1.568615 8 C px 128 1.523736 5 C py 169 -1.451844 7 C s 99 1.347214 4 C py 98 -1.305045 4 C px 426 -1.294348 16 N s 199 -1.074699 8 C px Vector 489 Occ=0.000000D+00 E= 7.035986D+00 MO Center= -1.7D+00, -2.4D+00, -6.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.216445 11 C s 165 -1.926049 7 C s 98 -1.735153 4 C px 169 -1.663257 7 C s 43 -1.538156 2 N s 196 -1.538644 8 C py 128 -1.526486 5 C py 129 -1.357993 5 C pz 41 -1.235115 2 N py 252 -1.166191 10 C s Vector 490 Occ=0.000000D+00 E= 7.043157D+00 MO Center= -1.7D+00, 2.2D+00, -5.7D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 2.152234 5 C py 169 -1.552614 7 C s 223 1.437323 9 C s 430 -1.388288 16 N s 99 1.360567 4 C py 194 -1.239391 8 C s 496 1.090464 18 O dyz 196 1.061815 8 C py 225 -1.056268 9 C py 98 -0.954253 4 C px Vector 491 Occ=0.000000D+00 E= 7.056373D+00 MO Center= -1.3D+00, -3.0D+00, -5.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.282166 5 C py 22 -1.108107 1 O dyz 196 0.840213 8 C py 28 0.755551 1 O dyz 169 0.756485 7 C s 78 0.731182 3 O dxz 194 -0.724704 8 C s 81 0.640572 3 O dzz 129 0.617059 5 C pz 80 0.596957 3 O dyz Vector 492 Occ=0.000000D+00 E= 7.065027D+00 MO Center= 3.0D+00, -2.2D-01, 1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.303088 11 C s 224 -1.011199 9 C px 98 -0.975151 4 C px 349 0.928525 13 O dxz 97 -0.907060 4 C s 195 -0.850490 8 C px 252 0.849562 10 C s 126 -0.840224 5 C s 282 -0.806534 11 C px 377 -0.778338 14 O dxy Vector 493 Occ=0.000000D+00 E= 7.077164D+00 MO Center= -1.1D+00, 2.4D+00, 2.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 467 0.962228 17 O dyz 494 -0.867631 18 O dxz 409 -0.665501 15 O dyz 169 0.640053 7 C s 473 -0.635133 17 O dyz 223 -0.605894 9 C s 500 0.563478 18 O dxz 429 -0.513858 16 N pz 165 0.489255 7 C s 197 0.487528 8 C pz Vector 494 Occ=0.000000D+00 E= 7.091430D+00 MO Center= -1.2D+00, -2.6D+00, -4.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.994556 3 O dxz 169 -0.942695 7 C s 22 0.841626 1 O dyz 84 -0.672922 3 O dxz 100 -0.661863 4 C pz 165 -0.653396 7 C s 20 -0.648702 1 O dxz 42 0.581717 2 N pz 28 -0.564979 1 O dyz 133 -0.540000 5 C pz Vector 495 Occ=0.000000D+00 E= 7.102702D+00 MO Center= 1.6D+00, 9.4D-01, 7.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 1.929901 10 C py 223 -1.574966 9 C s 281 1.531702 11 C s 224 -0.926024 9 C px 225 0.910294 9 C py 196 -0.768693 8 C py 128 -0.725622 5 C py 407 0.724350 15 O dxz 126 -0.690788 5 C s 283 0.687568 11 C py Vector 496 Occ=0.000000D+00 E= 7.105854D+00 MO Center= 4.5D-01, 1.8D+00, 5.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 409 1.222558 15 O dyz 126 0.923607 5 C s 281 -0.916463 11 C s 415 -0.877269 15 O dyz 169 0.867527 7 C s 252 0.691743 10 C s 406 -0.653321 15 O dxy 133 0.601985 5 C pz 130 -0.582352 5 C s 194 -0.573815 8 C s Vector 497 Occ=0.000000D+00 E= 7.112956D+00 MO Center= 1.3D+00, 1.3D+00, 8.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.250549 9 C s 254 -1.665614 10 C py 281 -1.486144 11 C s 225 -0.927517 9 C py 407 0.891884 15 O dxz 126 0.752819 5 C s 312 0.656178 12 N py 413 -0.620066 15 O dxz 194 -0.552665 8 C s 196 0.542656 8 C py Vector 498 Occ=0.000000D+00 E= 7.161926D+00 MO Center= 2.9D+00, -3.1D-01, 1.0D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.082363 11 C s 223 -2.536215 9 C s 254 2.388101 10 C py 97 -1.114633 4 C s 283 1.095756 11 C py 225 0.956220 9 C py 351 0.954449 13 O dyz 377 0.748263 14 O dxy 380 -0.674005 14 O dyz 378 -0.657050 14 O dxz Vector 499 Occ=0.000000D+00 E= 7.187850D+00 MO Center= -1.1D+00, -2.9D+00, -4.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.388175 11 C s 252 -1.471784 10 C s 254 1.476617 10 C py 97 -1.458920 4 C s 283 1.438448 11 C py 128 -1.423070 5 C py 126 1.350883 5 C s 77 1.231848 3 O dxy 99 -1.137296 4 C py 196 -1.008081 8 C py Vector 500 Occ=0.000000D+00 E= 7.203976D+00 MO Center= -1.6D+00, 2.6D+00, 6.6D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.979024 8 C s 493 1.279680 18 O dxy 281 -1.198176 11 C s 464 -1.120557 17 O dxy 128 -1.071903 5 C py 223 -0.997340 9 C s 224 0.984984 9 C px 499 -0.951692 18 O dxy 470 0.863421 17 O dxy 455 -0.810530 17 O s Vector 501 Occ=0.000000D+00 E= 7.260067D+00 MO Center= -7.4D-01, 2.6D+00, 4.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.105642 16 N s 455 -1.897578 17 O s 126 1.099910 5 C s 195 1.078701 8 C px 238 1.082931 9 C dxy 223 -1.074067 9 C s 474 0.792034 17 O dzz 194 0.770176 8 C s 465 0.771866 17 O dxz 43 0.748084 2 N s Vector 502 Occ=0.000000D+00 E= 7.282583D+00 MO Center= 2.8D+00, 1.1D-01, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 2.049010 12 N s 311 -1.810152 12 N px 253 -1.548961 10 C px 169 1.077872 7 C s 223 -0.990386 9 C s 266 -0.907475 10 C dxx 377 -0.888422 14 O dxy 378 0.888873 14 O dxz 383 0.846901 14 O dxy 430 0.832691 16 N s Vector 503 Occ=0.000000D+00 E= 7.334325D+00 MO Center= -1.0D+00, -1.5D+00, -2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.044829 2 N s 99 2.713791 4 C py 223 2.351063 9 C s 43 2.198893 2 N s 41 2.046541 2 N py 97 -2.025452 4 C s 310 -1.987056 12 N s 430 1.864739 16 N s 253 1.697573 10 C px 194 -1.560227 8 C s Vector 504 Occ=0.000000D+00 E= 7.351411D+00 MO Center= -1.1D+00, 1.0D+00, 5.6D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.417926 16 N s 430 3.278932 16 N s 39 -2.660203 2 N s 195 2.350336 8 C px 194 -2.223885 8 C s 397 2.196668 15 O s 281 2.140826 11 C s 428 -1.969081 16 N py 128 1.572888 5 C py 196 -1.523476 8 C py Vector 505 Occ=0.000000D+00 E= 7.484419D+00 MO Center= 3.1D+00, 9.9D-02, 1.0D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 4.087032 13 O s 368 -3.499134 14 O s 312 -2.797251 12 N py 313 1.740097 12 N pz 340 -1.331585 13 O px 348 -1.207760 13 O dxy 341 -1.145328 13 O py 126 -1.057037 5 C s 397 1.060987 15 O s 354 1.008849 13 O dxy Vector 506 Occ=0.000000D+00 E= 7.489994D+00 MO Center= 5.0D-01, 2.0D+00, 7.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 9.043313 15 O s 225 -5.707970 9 C py 252 -5.331995 10 C s 426 -4.823901 16 N s 196 4.209804 8 C py 223 3.779908 9 C s 126 3.393171 5 C s 219 -2.966134 9 C s 398 -2.599578 15 O px 240 -2.508047 9 C dyy Vector 507 Occ=0.000000D+00 E= 7.517845D+00 MO Center= -9.3D-01, 1.7D+00, 1.7D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 2.712743 18 O s 430 2.295828 16 N s 455 2.276744 17 O s 281 -2.193645 11 C s 126 -2.026651 5 C s 397 -1.987115 15 O s 223 -1.956557 9 C s 194 1.627058 8 C s 10 1.494397 1 O s 225 1.490019 9 C py Vector 508 Occ=0.000000D+00 E= 7.527653D+00 MO Center= -3.8D-01, -1.8D+00, -8.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.234801 2 N s 10 2.844285 1 O s 68 2.413793 3 O s 397 -2.064233 15 O s 281 -1.696957 11 C s 41 1.533140 2 N py 39 -1.505968 2 N s 314 1.486777 12 N s 126 -1.442909 5 C s 426 1.433102 16 N s Vector 509 Occ=0.000000D+00 E= 7.535171D+00 MO Center= 2.0D+00, -6.6D-01, 7.9D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.357290 12 N s 368 3.135927 14 O s 253 -2.514474 10 C px 339 2.428906 13 O s 311 -2.305199 12 N px 194 2.069152 8 C s 68 -1.851002 3 O s 224 1.674701 9 C px 257 -1.651773 10 C px 306 -1.614205 12 N s Vector 510 Occ=0.000000D+00 E= 7.563672D+00 MO Center= -1.2D+00, -1.4D-01, -8.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.715470 1 O s 455 -3.551846 17 O s 68 -3.532698 3 O s 223 3.368699 9 C s 195 -3.147167 8 C px 484 3.014847 18 O s 40 -2.936431 2 N px 98 2.918502 4 C px 427 2.470293 16 N px 281 -2.278594 11 C s Vector 511 Occ=0.000000D+00 E= 7.580252D+00 MO Center= -1.5D+00, -1.1D-01, -2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.595408 5 C s 281 -3.974254 11 C s 98 3.814177 4 C px 10 3.784256 1 O s 455 3.787222 17 O s 484 -3.778063 18 O s 68 -3.734277 3 O s 40 -3.439345 2 N px 195 3.447109 8 C px 427 -3.345636 16 N px Vector 512 Occ=0.000000D+00 E= 7.651322D+00 MO Center= 2.0D-02, 2.5D+00, 6.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.336378 8 C s 484 -3.034469 18 O s 223 -2.808345 9 C s 430 -2.696646 16 N s 427 -2.420907 16 N px 126 2.380702 5 C s 224 2.011142 9 C px 238 1.839929 9 C dxy 196 1.774575 8 C py 545 -1.775741 23 H s Vector 513 Occ=0.000000D+00 E= 7.680237D+00 MO Center= 7.7D-01, 2.4D+00, 8.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.039818 9 C px 195 2.762241 8 C px 401 -2.516216 15 O s 412 -2.301451 15 O dxy 399 2.261205 15 O py 223 -2.171952 9 C s 430 2.100409 16 N s 545 -1.871934 23 H s 551 -1.824479 23 H px 194 1.790365 8 C s Vector 514 Occ=0.000000D+00 E= 8.760798D+00 MO Center= 7.2D-01, -3.6D-01, 2.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.196638 11 C s 248 3.622945 10 C s 252 3.463582 10 C s 314 -3.184087 12 N s 219 3.130832 9 C s 97 3.085491 4 C s 223 2.428488 9 C s 281 2.337010 11 C s 93 2.104745 4 C s 169 2.038876 7 C s Vector 515 Occ=0.000000D+00 E= 8.808417D+00 MO Center= 1.7D-01, 1.4D-01, 1.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.018286 9 C s 194 3.902507 8 C s 223 3.343571 9 C s 97 -3.224185 4 C s 277 -3.032451 11 C s 190 2.905516 8 C s 93 -2.768330 4 C s 281 -2.345596 11 C s 43 2.326848 2 N s 430 -2.275029 16 N s Vector 516 Occ=0.000000D+00 E= 8.941440D+00 MO Center= -3.3D-01, 3.0D-02, -6.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.771151 7 C s 252 4.628297 10 C s 194 -3.763535 8 C s 169 3.454713 7 C s 161 3.096395 7 C s 190 -3.099580 8 C s 430 3.066201 16 N s 126 -3.025786 5 C s 248 3.030438 10 C s 97 -2.839453 4 C s Vector 517 Occ=0.000000D+00 E= 8.978905D+00 MO Center= -6.6D-01, -4.9D-02, -1.2D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.576053 7 C s 126 -5.577098 5 C s 169 5.535145 7 C s 161 3.718989 7 C s 252 -3.711757 10 C s 194 2.895309 8 C s 97 2.557686 4 C s 130 -2.360100 5 C s 248 -2.366248 10 C s 182 -2.239298 7 C dyy Vector 518 Occ=0.000000D+00 E= 9.008410D+00 MO Center= -1.2D+00, -7.3D-02, -1.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.936079 5 C s 169 4.489937 7 C s 122 4.298502 5 C s 161 3.386122 7 C s 140 -2.984646 5 C dxx 143 -2.946127 5 C dyy 145 -2.887572 5 C dzz 139 -2.774190 5 C dzz 134 -2.729791 5 C dxx 137 -2.720907 5 C dyy Vector 519 Occ=0.000000D+00 E= 9.044826D+00 MO Center= -1.4D-02, 1.3D-01, 6.5D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.285327 8 C s 223 -7.119934 9 C s 97 -4.857228 4 C s 281 3.592277 11 C s 190 2.820234 8 C s 93 -2.778657 4 C s 219 -2.628995 9 C s 252 2.589076 10 C s 277 2.194025 11 C s 43 1.980972 2 N s Vector 520 Occ=0.000000D+00 E= 9.141054D+00 MO Center= 3.7D-01, -5.5D-01, 1.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -8.053595 11 C s 97 7.441176 4 C s 252 6.757160 10 C s 223 -5.399630 9 C s 126 -5.140679 5 C s 194 4.596418 8 C s 277 -3.059239 11 C s 93 2.341971 4 C s 248 2.343860 10 C s 300 1.849679 11 C dzz Vector 521 Occ=0.000000D+00 E= 1.283587D+01 MO Center= 2.2D+00, -4.0D-01, 7.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.731498 12 N s 306 6.306294 12 N s 318 -3.007059 12 N dxx 323 -3.010620 12 N dzz 321 -2.988810 12 N dyy 39 -2.596400 2 N s 327 -2.503703 12 N dyy 324 -2.456533 12 N dxx 329 -2.458977 12 N dzz 35 -2.417515 2 N s Vector 522 Occ=0.000000D+00 E= 1.284984D+01 MO Center= -6.7D-01, -1.4D+00, -1.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.295150 2 N s 35 5.520825 2 N s 426 -3.286409 16 N s 422 -2.953112 16 N s 310 2.667207 12 N s 47 -2.647750 2 N dxx 50 -2.656065 2 N dyy 52 -2.659695 2 N dzz 306 2.474765 12 N s 58 -2.237444 2 N dzz Vector 523 Occ=0.000000D+00 E= 1.288102D+01 MO Center= -1.4D+00, 1.2D+00, -9.6D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.460718 16 N s 422 5.855835 16 N s 39 3.822444 2 N s 35 2.925841 2 N s 434 -2.879125 16 N dxx 437 -2.887794 16 N dyy 439 -2.891373 16 N dzz 440 -2.509370 16 N dxx 445 -2.520305 16 N dzz 443 -2.481155 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.789928D+01 MO Center= 3.2D+00, -1.2D-01, 1.1D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.124945 12 N s 335 5.309748 13 O s 364 5.276460 14 O s 339 4.933407 13 O s 368 4.953061 14 O s 343 -4.193954 13 O s 372 -3.981987 14 O s 257 -2.889132 10 C px 347 -2.320985 13 O dxx 350 -2.325643 13 O dyy Vector 525 Occ=0.000000D+00 E= 1.793922D+01 MO Center= -7.5D-01, 1.5D-01, 6.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.916207 2 N s 430 -4.677170 16 N s 397 3.912359 15 O s 393 3.646885 15 O s 64 3.537956 3 O s 68 3.440769 3 O s 451 -3.422387 17 O s 6 3.337362 1 O s 459 3.347518 17 O s 455 -3.286048 17 O s Vector 526 Occ=0.000000D+00 E= 1.795486D+01 MO Center= -1.3D+00, -4.2D-01, -1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.765402 2 N s 430 5.808505 16 N s 10 4.136096 1 O s 6 4.092539 1 O s 451 3.858954 17 O s 455 3.840173 17 O s 14 -3.647777 1 O s 64 3.652855 3 O s 68 3.480712 3 O s 72 -3.336725 3 O s Vector 527 Occ=0.000000D+00 E= 1.801974D+01 MO Center= -1.8D-01, 2.0D+00, 4.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.621127 15 O s 393 5.766830 15 O s 430 5.503146 16 N s 488 -4.713291 18 O s 484 4.415790 18 O s 480 4.178293 18 O s 223 3.613027 9 C s 408 -2.623749 15 O dyy 410 -2.625030 15 O dzz 194 -2.610513 8 C s Vector 528 Occ=0.000000D+00 E= 1.810155D+01 MO Center= 3.2D+00, -1.3D-01, 1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 6.857561 13 O s 372 -6.884775 14 O s 368 5.834209 14 O s 339 -5.770678 13 O s 364 5.228305 14 O s 335 -5.190437 13 O s 316 -4.390603 12 N py 317 2.729494 12 N pz 376 -2.349552 14 O dxx 379 -2.352689 14 O dyy Vector 529 Occ=0.000000D+00 E= 1.815100D+01 MO Center= -1.3D+00, -2.9D+00, -5.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.942616 1 O s 72 -7.852453 3 O s 68 6.112142 3 O s 10 -6.045094 1 O s 44 -5.461285 2 N px 64 5.088780 3 O s 6 -5.052684 1 O s 45 3.018289 2 N py 46 -2.384967 2 N pz 76 -2.321089 3 O dxx Vector 530 Occ=0.000000D+00 E= 1.818379D+01 MO Center= -1.5D+00, 2.5D+00, 1.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.187865 17 O s 488 -7.163470 18 O s 455 -6.319681 17 O s 484 5.750183 18 O s 451 -4.970662 17 O s 480 4.595857 18 O s 431 -4.478680 16 N px 432 -3.724181 16 N py 433 -2.652474 16 N pz 397 -2.605840 15 O s Vector 531 Occ=0.000000D+00 E= 3.553970D+01 MO Center= -1.1D+00, -3.5D-02, -2.0D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.399624 7 C s 169 6.837804 7 C s 161 5.250786 7 C s 157 -4.206092 7 C s 126 4.117363 5 C s 133 3.176320 5 C pz 130 -3.040933 5 C s 184 -2.857867 7 C dzz 182 -2.722271 7 C dyy 179 -2.668736 7 C dxx Vector 532 Occ=0.000000D+00 E= 3.566849D+01 MO Center= 4.1D-01, -3.6D-01, 9.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.440382 11 C s 194 4.237630 8 C s 97 3.920189 4 C s 252 3.789143 10 C s 314 -3.334158 12 N s 219 2.971306 9 C s 126 2.815805 5 C s 165 -2.790051 7 C s 273 -2.739575 11 C s 281 2.546498 11 C s Vector 533 Occ=0.000000D+00 E= 3.612023D+01 MO Center= 4.9D-01, -8.3D-02, 2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.341773 9 C s 219 4.086482 9 C s 277 -3.991799 11 C s 281 -3.977820 11 C s 215 -2.955220 9 C s 273 2.813740 11 C s 97 -2.439140 4 C s 237 -2.210899 9 C dxx 126 2.069574 5 C s 295 2.016068 11 C dxx Vector 534 Occ=0.000000D+00 E= 3.625525D+01 MO Center= -2.2D-01, 4.0D-01, -1.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.444579 8 C s 252 -5.352034 10 C s 190 3.731705 8 C s 281 3.734020 11 C s 126 -3.593804 5 C s 165 3.449319 7 C s 186 -3.299410 8 C s 430 -3.077937 16 N s 211 -2.673187 8 C dyy 97 -2.622593 4 C s Vector 535 Occ=0.000000D+00 E= 3.636731D+01 MO Center= -1.4D-01, -5.2D-01, -1.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.286664 4 C s 223 5.296175 9 C s 252 -4.409987 10 C s 93 3.748962 4 C s 43 -3.444349 2 N s 194 -3.385408 8 C s 89 -3.316653 4 C s 281 -2.863442 11 C s 114 -2.829637 4 C dyy 165 2.794325 7 C s Vector 536 Occ=0.000000D+00 E= 3.673963D+01 MO Center= -1.2D-01, -8.6D-02, -2.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.306017 5 C s 252 -5.301435 10 C s 122 4.542264 5 C s 223 4.130096 9 C s 248 -4.105110 10 C s 281 3.587171 11 C s 165 -3.545295 7 C s 118 -3.424829 5 C s 244 2.879376 10 C s 194 -2.749901 8 C s Vector 537 Occ=0.000000D+00 E= 3.686332D+01 MO Center= -2.2D-01, -5.1D-02, -1.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.468487 4 C s 194 4.300384 8 C s 126 4.060149 5 C s 223 -3.860659 9 C s 281 -3.549587 11 C s 190 3.178781 8 C s 165 -3.139470 7 C s 93 3.043368 4 C s 219 -2.705948 9 C s 43 -2.602267 2 N s Vector 538 Occ=0.000000D+00 E= 5.106693D+01 MO Center= 1.3D-01, -1.2D+00, 7.4D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.192555 2 N s 310 -4.643538 12 N s 35 3.956973 2 N s 31 -3.299321 2 N s 306 -3.178735 12 N s 426 -2.939218 16 N s 302 2.603403 12 N s 58 -2.062840 2 N dzz 56 -2.038975 2 N dyy 53 -2.007032 2 N dxx Vector 539 Occ=0.000000D+00 E= 5.112609D+01 MO Center= 9.7D-01, 3.8D-01, 5.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.294610 12 N s 426 -4.980140 16 N s 306 4.131356 12 N s 302 -3.412755 12 N s 422 -2.988052 16 N s 39 2.791900 2 N s 418 2.564655 16 N s 324 -2.120649 12 N dxx 327 -2.075136 12 N dyy 329 -2.076866 12 N dzz Vector 540 Occ=0.000000D+00 E= 5.137598D+01 MO Center= -9.7D-01, 2.4D-01, -8.4D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.264567 16 N s 39 5.912081 2 N s 422 3.839003 16 N s 418 -3.351948 16 N s 35 3.128244 2 N s 31 -2.715813 2 N s 310 2.513615 12 N s 445 -2.232509 16 N dzz 440 -2.215663 16 N dxx 443 -2.193530 16 N dyy Vector 541 Occ=0.000000D+00 E= 6.755349D+01 MO Center= 3.2D+00, -9.1D-02, 1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 8.214928 12 N s 339 5.019879 13 O s 368 4.917206 14 O s 343 -4.661291 13 O s 372 -4.351685 14 O s 335 3.680802 13 O s 364 3.617087 14 O s 257 -3.409083 10 C px 331 -3.081398 13 O s 360 -3.031184 14 O s Vector 542 Occ=0.000000D+00 E= 6.777847D+01 MO Center= -1.2D+00, -2.2D+00, -3.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.601090 2 N s 10 4.840529 1 O s 68 4.757441 3 O s 14 -4.721284 1 O s 72 -4.374562 3 O s 6 3.337072 1 O s 64 3.319271 3 O s 103 3.249675 4 C py 2 -2.827333 1 O s 60 -2.804563 3 O s Vector 543 Occ=0.000000D+00 E= 6.786599D+01 MO Center= -1.4D+00, 1.9D+00, 1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.956169 16 N s 455 5.178671 17 O s 459 -5.106574 17 O s 43 4.240615 2 N s 484 4.154941 18 O s 488 -4.009265 18 O s 451 3.509338 17 O s 447 -2.966814 17 O s 223 -2.945301 9 C s 480 2.926495 18 O s Vector 544 Occ=0.000000D+00 E= 6.819782D+01 MO Center= 5.8D-02, 1.8D+00, 5.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.471356 15 O s 488 -6.080817 18 O s 484 4.868049 18 O s 430 4.695225 16 N s 223 4.212581 9 C s 393 3.705783 15 O s 389 -3.270254 15 O s 431 -2.965297 16 N px 194 -2.935053 8 C s 480 2.902066 18 O s Vector 545 Occ=0.000000D+00 E= 6.829238D+01 MO Center= 2.8D+00, 1.5D-01, 1.0D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 7.353357 13 O s 372 -7.274188 14 O s 339 -5.829180 13 O s 368 5.531586 14 O s 316 -4.623707 12 N py 335 -3.505367 13 O s 364 3.335309 14 O s 331 3.020611 13 O s 317 2.969685 12 N pz 360 -2.871845 14 O s Vector 546 Occ=0.000000D+00 E= 6.853118D+01 MO Center= -1.3D+00, -3.0D+00, -5.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.087466 1 O s 72 -9.075343 3 O s 68 6.494063 3 O s 44 -6.381908 2 N px 10 -6.280487 1 O s 64 3.587115 3 O s 45 3.525442 2 N py 6 -3.475881 1 O s 60 -3.139094 3 O s 2 3.042048 1 O s Vector 547 Occ=0.000000D+00 E= 6.877876D+01 MO Center= -9.3D-01, 2.5D+00, 3.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.106542 17 O s 488 -7.075378 18 O s 455 -6.578795 17 O s 484 5.168426 18 O s 431 -4.668968 16 N px 397 -4.471647 15 O s 432 -4.213223 16 N py 451 -3.345921 17 O s 447 2.999179 17 O s 433 -2.861910 16 N pz center of mass -------------- x = 0.05315987 y = 0.00499372 z = 0.05681872 moments of inertia (a.u.) ------------------ 4066.134288994276 -10.024100659243 -1060.931394262215 -10.024100659243 3676.168568446705 -338.287003009995 -1060.931394262215 -338.287003009995 6291.043717878892 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 -0.081678 -1.226153 -1.226153 2.370628 1 0 1 0 0.276677 -0.401916 -0.401916 1.080508 1 0 0 1 -0.606029 -0.432142 -0.432142 0.258255 2 2 0 0 -105.092966 -802.178286 -802.178286 1499.263606 2 1 1 0 -0.147845 -1.569359 -1.569359 2.990873 2 1 0 1 -9.511814 -280.837255 -280.837255 552.162696 2 0 2 0 -106.917404 -902.041327 -902.041327 1697.165250 2 0 1 1 -2.037545 -86.832344 -86.832344 171.627142 2 0 0 2 -76.802402 -240.196400 -240.196400 403.590398 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.904087 -6.943202 -0.299462 0.000699 0.001353 0.000101 2 N -2.085031 -5.000489 -0.881277 -0.000363 -0.003863 0.000261 3 O -4.265509 -5.051427 -1.755862 0.000833 0.001463 0.000354 4 C -0.943197 -2.580492 -0.547775 0.002991 0.007654 0.003555 5 C -2.366629 -0.288613 -1.435379 0.004025 0.000811 -0.006671 6 H -4.304261 -0.462410 -0.749266 0.000755 -0.000187 0.005827 7 C -2.375215 -0.030085 -4.350206 0.000203 0.000397 0.001499 8 C -1.271539 2.014318 -0.154160 0.000420 -0.008864 0.001012 9 C 1.217841 2.130965 0.796388 0.000741 0.002722 0.004227 10 C 2.585674 -0.156644 0.928974 -0.008790 0.001519 -0.003279 11 C 1.398055 -2.483379 0.476554 -0.001889 -0.003805 -0.001757 12 N 5.151962 -0.194862 1.835274 0.004449 -0.000979 0.002085 13 O 6.601129 1.495396 1.113040 0.001635 0.005814 -0.006477 14 O 5.774829 -1.966715 3.250930 -0.003534 -0.004992 0.005423 15 O 2.192556 4.235580 1.698233 0.003803 -0.004468 -0.000351 16 N -2.807506 4.125310 -0.021524 -0.002917 0.003666 -0.000659 17 O -1.967623 6.209642 0.923584 -0.002629 0.000550 -0.000509 18 O -5.007282 4.020485 -0.815902 0.004247 -0.000742 0.001741 19 H -3.255538 -1.662101 -5.248253 -0.000427 0.000395 -0.002643 20 H -0.439409 0.124185 -5.039656 -0.000467 -0.000151 0.000196 21 H -3.414424 1.645318 -4.946822 -0.000345 -0.000194 -0.002437 22 H 2.367178 -4.205081 0.952894 -0.000808 0.001158 -0.000765 23 H 0.739063 5.496398 1.559180 -0.002632 0.000742 -0.000733 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.10 | 196.19 | ---------------------------------------- | WALL | 0.10 | 196.65 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 6 -961.31011845 -1.7D-03 0.00721 0.00172 0.06106 0.28013 11010.1 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.24185 -0.00074 2 Stretch 2 3 1.24351 -0.00094 3 Stretch 2 4 1.42695 0.00036 4 Stretch 4 5 1.50297 -0.00260 5 Stretch 4 11 1.35330 -0.00617 6 Stretch 5 6 1.09162 0.00124 7 Stretch 5 7 1.54852 0.00341 8 Stretch 5 8 1.51017 -0.00347 9 Stretch 7 19 1.09028 0.00102 10 Stretch 7 20 1.09048 -0.00052 11 Stretch 7 21 1.09001 0.00072 12 Stretch 8 9 1.41144 -0.00102 13 Stretch 8 16 1.38328 0.00360 14 Stretch 9 10 1.41219 -0.00358 15 Stretch 9 15 1.31687 -0.00309 16 Stretch 10 11 1.40295 -0.00197 17 Stretch 10 12 1.44036 0.00275 18 Stretch 11 22 1.07546 -0.00155 19 Stretch 12 13 1.23862 0.00721 20 Stretch 12 14 1.24458 0.00609 21 Stretch 15 23 1.02087 0.00252 22 Stretch 16 17 1.29005 -0.00063 23 Stretch 16 18 1.23889 -0.00455 24 Bend 1 2 3 122.77027 0.00115 25 Bend 1 2 4 119.94573 -0.00051 26 Bend 2 4 5 118.24975 0.00025 27 Bend 2 4 11 118.11706 -0.00200 28 Bend 3 2 4 117.28383 -0.00064 29 Bend 4 5 6 107.38685 -0.00087 30 Bend 4 5 7 112.58496 0.00068 31 Bend 4 5 8 108.57577 -0.00077 32 Bend 4 11 10 120.78235 -0.00049 33 Bend 4 11 22 119.88528 0.00010 34 Bend 5 4 11 123.59735 0.00175 35 Bend 5 7 19 111.43486 0.00160 36 Bend 5 7 20 109.70145 -0.00060 37 Bend 5 7 21 111.21380 0.00147 38 Bend 5 8 9 123.60255 -0.00020 39 Bend 5 8 16 116.67854 -0.00142 40 Bend 6 5 7 109.63269 0.00116 41 Bend 6 5 8 106.20651 -0.00097 42 Bend 7 5 8 112.14956 0.00060 43 Bend 8 9 10 117.29644 -0.00178 44 Bend 8 9 15 122.12052 0.00193 45 Bend 8 16 17 120.51057 0.00263 46 Bend 8 16 18 119.91594 -0.00184 47 Bend 9 8 16 119.67023 0.00162 48 Bend 9 10 11 120.94582 0.00115 49 Bend 9 10 12 120.78604 -0.00053 50 Bend 9 15 23 103.38559 -0.00132 51 Bend 10 9 15 120.41136 -0.00016 52 Bend 10 11 22 119.33237 0.00039 53 Bend 10 12 13 118.08982 -0.00184 54 Bend 10 12 14 117.43170 -0.00207 55 Bend 11 10 12 117.82976 -0.00064 56 Bend 13 12 14 124.45707 0.00391 57 Bend 17 16 18 119.57347 -0.00079 58 Bend 19 7 20 108.35157 -0.00058 59 Bend 19 7 21 107.60604 -0.00149 60 Bend 20 7 21 108.42949 -0.00049 61 Torsion 1 2 4 5 175.99049 -0.00007 62 Torsion 1 2 4 11 -1.91151 -0.00003 63 Torsion 2 4 5 6 46.96914 0.00121 64 Torsion 2 4 5 7 -73.79901 -0.00007 65 Torsion 2 4 5 8 161.41096 -0.00075 66 Torsion 2 4 11 10 -177.88069 0.00023 67 Torsion 2 4 11 22 2.10851 0.00035 68 Torsion 3 2 4 5 -4.15727 -0.00007 69 Torsion 3 2 4 11 177.94073 -0.00003 70 Torsion 4 5 7 19 60.04142 -0.00003 71 Torsion 4 5 7 20 -59.94895 0.00008 72 Torsion 4 5 7 21 -179.89551 0.00015 73 Torsion 4 5 8 9 24.19753 0.00066 74 Torsion 4 5 8 16 -158.35419 0.00069 75 Torsion 4 11 10 9 12.35572 0.00048 76 Torsion 4 11 10 12 -175.18423 0.00020 77 Torsion 5 4 11 10 4.33812 0.00032 78 Torsion 5 4 11 22 -175.67268 0.00043 79 Torsion 5 8 9 10 -10.99801 -0.00057 80 Torsion 5 8 9 15 173.74928 -0.00041 81 Torsion 5 8 16 17 -176.34829 -0.00010 82 Torsion 5 8 16 18 3.61522 0.00025 83 Torsion 6 5 4 11 -135.25243 0.00108 84 Torsion 6 5 7 19 -59.43062 -0.00016 85 Torsion 6 5 7 20 -179.42098 -0.00006 86 Torsion 6 5 7 21 60.63246 0.00002 87 Torsion 6 5 8 9 139.40950 -0.00121 88 Torsion 6 5 8 16 -43.14222 -0.00118 89 Torsion 7 5 4 11 103.97942 -0.00020 90 Torsion 7 5 8 9 -100.84917 -0.00007 91 Torsion 7 5 8 16 76.59912 -0.00004 92 Torsion 8 5 4 11 -20.81061 -0.00088 93 Torsion 8 5 7 19 -177.15046 -0.00008 94 Torsion 8 5 7 20 62.85918 0.00003 95 Torsion 8 5 7 21 -57.08739 0.00010 96 Torsion 8 9 10 11 -8.83691 -0.00015 97 Torsion 8 9 10 12 178.92603 0.00014 98 Torsion 8 9 15 23 2.06271 -0.00014 99 Torsion 9 8 16 17 1.20576 -0.00012 100 Torsion 9 8 16 18 -178.83073 0.00024 101 Torsion 9 10 11 22 -167.63354 0.00037 102 Torsion 9 10 12 13 -42.58559 -0.00134 103 Torsion 9 10 12 14 139.02158 -0.00145 104 Torsion 10 9 8 16 171.62615 -0.00052 105 Torsion 10 9 15 23 -173.04525 0.00009 106 Torsion 11 10 9 15 166.50122 -0.00020 107 Torsion 11 10 12 13 144.94173 -0.00119 108 Torsion 11 10 12 14 -33.45110 -0.00130 109 Torsion 12 10 9 15 -5.73584 0.00009 110 Torsion 12 10 11 22 4.82651 0.00009 111 Torsion 15 9 8 16 -3.62656 -0.00037 Restricting large step in mode 1 eval= 3.3D-03 step= 3.9D-01 new= 3.0D-01 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.81575E-07 Largest S eigenvalue : 5.62481E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.82D-07 9.68D-07 1.34D-06 2.04D-06 4.06D-06 5.62D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 11021.3 Time prior to 1st pass: 11021.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.3030759448 -2.23D+03 6.38D-04 5.72D-02 11112.6 d= 0,ls=0.0,diis 2 -961.3112627948 -8.19D-03 1.21D-04 1.30D-03 11204.8 d= 0,ls=0.0,diis 3 -961.3111878850 7.49D-05 7.11D-05 2.59D-03 11294.4 d= 0,ls=0.0,diis 4 -961.3114065847 -2.19D-04 2.83D-05 3.20D-04 11386.0 d= 0,ls=0.0,diis 5 -961.3114331817 -2.66D-05 9.75D-06 7.20D-05 11474.7 d= 0,ls=0.0,diis 6 -961.3114400765 -6.89D-06 4.41D-06 4.83D-06 11563.8 d= 0,ls=0.0,diis 7 -961.3114403911 -3.15D-07 2.28D-06 1.93D-06 11652.7 Total DFT energy = -961.311440391061 One electron energy = -3851.451875088199 Coulomb energy = 1742.716285744366 Exchange-Corr. energy = -121.234844749892 Nuclear repulsion energy = 1268.658993702664 Numeric. integr. density = 125.999983510706 Total iterative time = 631.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.906143D+01 MO Center= 1.2D+00, 2.3D+00, 8.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552722 15 O s 389 0.463116 15 O s 397 0.048166 15 O s 223 0.029177 9 C s Vector 2 Occ=2.000000D+00 E=-1.904245D+01 MO Center= 3.5D+00, 8.3D-01, 6.5D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552686 13 O s 331 0.463281 13 O s 343 -0.053071 13 O s 339 0.043354 13 O s 314 0.035659 12 N s Vector 3 Occ=2.000000D+00 E=-1.904080D+01 MO Center= 3.1D+00, -1.1D+00, 1.6D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552688 14 O s 360 0.463280 14 O s 372 -0.051632 14 O s 368 0.043362 14 O s 314 0.036081 12 N s Vector 4 Occ=2.000000D+00 E=-1.903848D+01 MO Center= -2.3D+00, -2.7D+00, -9.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552703 3 O s 60 0.463231 3 O s 72 -0.059274 3 O s 68 0.045754 3 O s 43 0.039512 2 N s 44 -0.030618 2 N px Vector 5 Occ=2.000000D+00 E=-1.903815D+01 MO Center= -1.0D+00, 3.3D+00, 4.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552716 17 O s 447 0.463198 17 O s 459 -0.061004 17 O s 455 0.047831 17 O s 430 0.045631 16 N s Vector 6 Occ=2.000000D+00 E=-1.903536D+01 MO Center= -2.7D+00, 2.1D+00, -4.6D-01, r^2= 1.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552683 18 O s 476 0.463199 18 O s 488 -0.059222 18 O s 484 0.046644 18 O s 430 0.042939 16 N s 431 -0.028217 16 N px Vector 7 Occ=2.000000D+00 E=-1.903533D+01 MO Center= -4.9D-01, -3.7D+00, -1.8D-01, r^2= 1.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552677 1 O s 2 0.463219 1 O s 14 -0.059762 1 O s 10 0.045645 1 O s 43 0.043771 2 N s Vector 8 Occ=2.000000D+00 E=-1.443722D+01 MO Center= 2.7D+00, -1.0D-01, 9.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559279 12 N s 302 0.457667 12 N s 310 0.049839 12 N s Vector 9 Occ=2.000000D+00 E=-1.443167D+01 MO Center= -1.1D+00, -2.6D+00, -4.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559280 2 N s 31 0.457664 2 N s 39 0.053915 2 N s Vector 10 Occ=2.000000D+00 E=-1.442781D+01 MO Center= -1.5D+00, 2.2D+00, -2.0D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559285 16 N s 418 0.457631 16 N s 426 0.054798 16 N s Vector 11 Occ=2.000000D+00 E=-1.018037D+01 MO Center= 6.4D-01, 1.1D+00, 4.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565306 9 C s 215 0.452705 9 C s 223 0.040245 9 C s 219 0.037493 9 C s Vector 12 Occ=2.000000D+00 E=-1.012160D+01 MO Center= 1.4D+00, -8.0D-02, 4.9D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.565154 10 C s 244 0.452378 10 C s 252 0.057882 10 C s 248 0.034012 10 C s 314 -0.028571 12 N s Vector 13 Occ=2.000000D+00 E=-1.012054D+01 MO Center= -6.7D-01, 1.1D+00, -7.7D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565230 8 C s 186 0.452421 8 C s 194 0.059339 8 C s 190 0.031678 8 C s Vector 14 Occ=2.000000D+00 E=-1.011814D+01 MO Center= -5.0D-01, -1.4D+00, -2.8D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.564967 4 C s 89 0.452236 4 C s 97 0.065217 4 C s 43 -0.032873 2 N s 93 0.031030 4 C s Vector 15 Occ=2.000000D+00 E=-1.010577D+01 MO Center= 7.4D-01, -1.3D+00, 2.6D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564825 11 C s 273 0.452359 11 C s 277 0.040814 11 C s 281 0.035206 11 C s Vector 16 Occ=2.000000D+00 E=-1.010258D+01 MO Center= -1.3D+00, -1.5D-01, -7.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565318 5 C s 118 0.452491 5 C s 126 0.039062 5 C s 122 0.037076 5 C s 165 -0.026199 7 C s Vector 17 Occ=2.000000D+00 E=-1.006655D+01 MO Center= -1.3D+00, -2.4D-02, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565200 7 C s 157 0.452923 7 C s 165 0.065320 7 C s 161 0.030909 7 C s 169 0.029917 7 C s Vector 18 Occ=2.000000D+00 E=-1.106577D+00 MO Center= 3.0D+00, -9.6D-02, 1.0D+00, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.392228 12 N s 335 0.269176 13 O s 364 0.258806 14 O s 310 0.168859 12 N s 339 0.155325 13 O s 368 0.152138 14 O s 302 -0.140003 12 N s 314 0.111060 12 N s 301 -0.092676 12 N s 331 -0.092113 13 O s Vector 19 Occ=2.000000D+00 E=-1.100220D+00 MO Center= -1.2D+00, -2.9D+00, -5.1D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.392987 2 N s 64 0.264497 3 O s 6 0.262877 1 O s 10 0.158701 1 O s 39 0.157536 2 N s 68 0.155097 3 O s 31 -0.139701 2 N s 43 0.101433 2 N s 30 -0.092446 2 N s 2 -0.090385 1 O s Vector 20 Occ=2.000000D+00 E=-1.092657D+00 MO Center= -1.7D+00, 2.4D+00, -2.2D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.388137 16 N s 480 0.274283 18 O s 451 0.245741 17 O s 484 0.169656 18 O s 426 0.165965 16 N s 455 0.143581 17 O s 418 -0.137989 16 N s 430 0.115069 16 N s 476 -0.094651 18 O s 417 -0.091191 16 N s Vector 21 Occ=2.000000D+00 E=-9.846718D-01 MO Center= 8.0D-01, 2.1D+00, 7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.478483 15 O s 397 0.336499 15 O s 389 -0.163131 15 O s 219 0.158875 9 C s 223 0.150002 9 C s 388 -0.105651 15 O s 480 -0.098149 18 O s 225 -0.093119 9 C py 252 -0.090064 10 C s 215 -0.074449 9 C s Vector 22 Occ=2.000000D+00 E=-9.318730D-01 MO Center= 3.0D+00, -1.2D-01, 1.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 364 -0.359993 14 O s 335 0.356199 13 O s 368 -0.252213 14 O s 339 0.247093 13 O s 308 0.181045 12 N py 304 0.127026 12 N py 360 0.122440 14 O s 331 -0.120960 13 O s 309 -0.092756 12 N pz 359 0.079307 14 O s Vector 23 Occ=2.000000D+00 E=-9.251851D-01 MO Center= -1.3D+00, -3.0D+00, -5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.356902 1 O s 64 -0.356663 3 O s 10 0.269126 1 O s 68 -0.268698 3 O s 36 0.167128 2 N px 2 -0.122330 1 O s 60 0.122092 3 O s 32 0.116554 2 N px 37 -0.096353 2 N py 1 -0.079217 1 O s Vector 24 Occ=2.000000D+00 E=-9.135495D-01 MO Center= -1.5D+00, 2.6D+00, 9.0D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.377909 17 O s 480 -0.326025 18 O s 455 0.286950 17 O s 484 -0.252047 18 O s 423 0.141353 16 N px 447 -0.128953 17 O s 393 -0.111262 15 O s 476 0.111709 18 O s 424 0.101642 16 N py 419 0.097950 16 N px Vector 25 Occ=2.000000D+00 E=-7.909876D-01 MO Center= -2.1D-02, -1.9D-01, -2.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.219096 4 C s 248 0.201864 10 C s 277 0.198991 11 C s 190 0.193598 8 C s 122 0.173811 5 C s 219 0.136733 9 C s 393 -0.104051 15 O s 89 -0.080682 4 C s 397 -0.079177 15 O s 194 0.076803 8 C s Vector 26 Occ=2.000000D+00 E=-7.331528D-01 MO Center= -6.8D-02, 6.8D-01, 1.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.258247 8 C s 248 -0.210373 10 C s 430 -0.175788 16 N s 277 -0.161329 11 C s 422 0.136273 16 N s 480 -0.133115 18 O s 451 -0.130391 17 O s 424 -0.121096 16 N py 194 0.115962 8 C s 122 0.114690 5 C s Vector 27 Occ=2.000000D+00 E=-7.201212D-01 MO Center= 6.7D-02, -7.0D-01, -7.1D-03, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.259905 4 C s 248 -0.197331 10 C s 43 -0.155323 2 N s 219 -0.151136 9 C s 37 0.124782 2 N py 35 0.119728 2 N s 64 -0.118937 3 O s 314 0.116615 12 N s 6 -0.111195 1 O s 252 -0.109388 10 C s Vector 28 Occ=2.000000D+00 E=-6.509516D-01 MO Center= -1.0D+00, -9.6D-02, -1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.292895 7 C s 122 0.241641 5 C s 422 -0.134784 16 N s 169 0.123667 7 C s 430 0.119076 16 N s 43 0.115340 2 N s 451 0.109485 17 O s 35 -0.108651 2 N s 157 -0.106941 7 C s 277 -0.104283 11 C s Vector 29 Occ=2.000000D+00 E=-6.191152D-01 MO Center= 7.9D-01, -1.2D-01, 3.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.222032 12 N s 219 -0.172976 9 C s 335 -0.147074 13 O s 364 -0.146670 14 O s 307 -0.145779 12 N px 249 0.141397 10 C px 277 -0.139556 11 C s 35 0.135903 2 N s 310 0.135756 12 N s 339 -0.133175 13 O s Vector 30 Occ=2.000000D+00 E=-5.974481D-01 MO Center= 2.2D-01, -2.8D-01, 1.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 -0.284841 11 C s 219 0.276388 9 C s 35 0.168543 2 N s 250 0.127729 10 C py 64 -0.124326 3 O s 393 -0.114634 15 O s 68 -0.113082 3 O s 223 0.107064 9 C s 273 0.102302 11 C s 215 -0.093431 9 C s Vector 31 Occ=2.000000D+00 E=-5.520880D-01 MO Center= -7.7D-01, 1.1D-01, -1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.307294 7 C s 122 -0.206469 5 C s 422 0.110635 16 N s 157 -0.108169 7 C s 165 0.103253 7 C s 219 0.099956 9 C s 126 -0.098253 5 C s 306 -0.097689 12 N s 125 -0.095298 5 C pz 455 -0.091715 17 O s Vector 32 Occ=2.000000D+00 E=-5.099766D-01 MO Center= -2.6D-01, 1.4D+00, 2.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.202914 16 N s 480 -0.171285 18 O s 484 -0.167520 18 O s 220 0.150652 9 C px 395 -0.148449 15 O py 190 -0.146591 8 C s 194 -0.137392 8 C s 455 -0.127187 17 O s 426 0.122443 16 N s 122 0.108517 5 C s Vector 33 Occ=2.000000D+00 E=-4.791245D-01 MO Center= 9.2D-01, -5.5D-01, 3.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.226806 12 N s 339 -0.192128 13 O s 335 -0.183956 13 O s 248 -0.179210 10 C s 35 -0.176411 2 N s 368 -0.171344 14 O s 68 0.163765 3 O s 364 -0.160374 14 O s 64 0.151950 3 O s 93 0.137321 4 C s Vector 34 Occ=2.000000D+00 E=-4.520764D-01 MO Center= -2.2D-01, -3.4D-01, 9.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.161837 3 O s 64 0.141412 3 O s 35 -0.132737 2 N s 10 0.131705 1 O s 455 0.129926 17 O s 451 0.128929 17 O s 169 -0.127907 7 C s 484 0.128387 18 O s 368 0.123782 14 O s 6 0.119965 1 O s Vector 35 Occ=2.000000D+00 E=-4.415537D-01 MO Center= -3.2D-02, -7.8D-02, 1.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.170131 1 O s 6 0.158420 1 O s 395 0.152001 15 O py 451 -0.149382 17 O s 455 -0.144570 17 O s 37 0.113640 2 N py 277 -0.113496 11 C s 399 0.105971 15 O py 391 0.104782 15 O py 430 0.102264 16 N s Vector 36 Occ=2.000000D+00 E=-4.381356D-01 MO Center= 9.6D-01, 5.2D-01, 4.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.152795 9 C py 309 -0.128137 12 N pz 395 -0.127521 15 O py 430 0.124188 16 N s 308 -0.110209 12 N py 424 0.109261 16 N py 250 -0.107641 10 C py 217 0.104246 9 C py 278 0.096232 11 C px 199 0.094062 8 C px Vector 37 Occ=2.000000D+00 E=-4.197847D-01 MO Center= -2.8D-01, 1.1D-01, 8.4D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.217463 7 C s 425 -0.181877 16 N pz 130 -0.131704 5 C s 368 0.130008 14 O s 430 0.120530 16 N s 421 -0.119256 16 N pz 429 -0.115389 16 N pz 43 0.113368 2 N s 364 0.112983 14 O s 133 0.111322 5 C pz Vector 38 Occ=2.000000D+00 E=-4.152527D-01 MO Center= -7.9D-01, -1.6D+00, -2.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.267030 2 N pz 34 0.175415 2 N pz 42 0.171958 2 N pz 9 0.129784 1 O pz 169 -0.126055 7 C s 67 0.120248 3 O pz 13 0.097839 1 O pz 424 0.095967 16 N py 71 0.092707 3 O pz 5 0.087234 1 O pz Vector 39 Occ=2.000000D+00 E=-4.145180D-01 MO Center= 6.0D-01, 3.3D-01, 3.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 425 -0.168349 16 N pz 307 0.166677 12 N px 337 -0.121789 13 O py 303 0.110432 12 N px 421 -0.110803 16 N pz 429 -0.107501 16 N pz 169 0.104960 7 C s 309 -0.105445 12 N pz 314 0.104210 12 N s 37 0.097873 2 N py Vector 40 Occ=2.000000D+00 E=-4.084644D-01 MO Center= 1.4D+00, 4.1D-02, 6.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 0.229234 12 N pz 368 -0.158898 14 O s 305 0.150787 12 N pz 366 0.142611 14 O py 313 0.133031 12 N pz 364 -0.132820 14 O s 425 -0.130486 16 N pz 339 0.113826 13 O s 370 0.101205 14 O py 126 0.099263 5 C s Vector 41 Occ=2.000000D+00 E=-4.040631D-01 MO Center= -1.2D+00, -2.7D-01, -3.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 -0.171470 16 N px 484 -0.172160 18 O s 36 0.163790 2 N px 68 0.147398 3 O s 480 -0.144975 18 O s 64 0.121577 3 O s 419 -0.113367 16 N px 481 0.112576 18 O px 32 0.107790 2 N px 192 -0.105976 8 C py Vector 42 Occ=2.000000D+00 E=-3.939645D-01 MO Center= 1.9D+00, -2.3D-01, 6.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 0.217623 12 N py 339 -0.208994 13 O s 335 -0.165389 13 O s 368 0.160397 14 O s 304 0.141921 12 N py 336 -0.142421 13 O px 367 0.122316 14 O pz 364 0.117609 14 O s 93 -0.111311 4 C s 312 0.109835 12 N py Vector 43 Occ=2.000000D+00 E=-3.913871D-01 MO Center= -1.4D+00, -4.0D-01, -3.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.173937 1 O s 484 -0.171377 18 O s 68 -0.167483 3 O s 36 -0.159393 2 N px 423 -0.153775 16 N px 8 -0.143689 1 O py 169 0.140328 7 C s 65 0.137507 3 O px 481 0.135221 18 O px 455 0.131599 17 O s Vector 44 Occ=2.000000D+00 E=-3.704818D-01 MO Center= -5.1D-01, 6.8D-01, -9.9D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.151240 15 O px 397 0.136807 15 O s 481 -0.136839 18 O px 484 0.128743 18 O s 124 0.122451 5 C py 393 0.121510 15 O s 430 0.121344 16 N s 398 0.117197 15 O px 390 0.106020 15 O px 425 0.104853 16 N pz Vector 45 Occ=2.000000D+00 E=-3.448496D-01 MO Center= -3.6D-01, -2.9D-01, -6.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 0.143137 7 C px 123 0.136194 5 C px 250 -0.122454 10 C py 278 0.122590 11 C px 147 -0.104519 6 H s 158 0.102738 7 C px 515 0.096316 20 H s 119 0.095722 5 C px 279 0.094206 11 C py 274 0.089893 11 C px Vector 46 Occ=2.000000D+00 E=-3.293869D-01 MO Center= 8.7D-02, 2.0D-01, -2.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 -0.143406 11 C py 250 0.134203 10 C py 125 -0.118577 5 C pz 222 -0.113536 9 C pz 164 0.110265 7 C pz 396 -0.108297 15 O pz 169 0.105932 7 C s 395 0.103685 15 O py 275 -0.102455 11 C py 400 -0.097181 15 O pz Vector 47 Occ=2.000000D+00 E=-3.212519D-01 MO Center= 2.3D-01, 5.6D-01, -9.3D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.215570 15 O pz 400 0.182160 15 O pz 392 0.147684 15 O pz 279 -0.117396 11 C py 222 0.112457 9 C pz 163 -0.111275 7 C py 221 -0.100803 9 C py 535 0.093659 22 H s 525 -0.091254 21 H s 275 -0.083017 11 C py Vector 48 Occ=2.000000D+00 E=-3.143142D-01 MO Center= -4.3D-02, 1.0D+00, -4.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.221084 15 O px 398 0.177882 15 O px 390 0.153211 15 O px 397 0.142423 15 O s 505 0.141302 19 H s 222 -0.125826 9 C pz 164 -0.122384 7 C pz 163 -0.105219 7 C py 504 0.105346 19 H s 393 0.101475 15 O s Vector 49 Occ=2.000000D+00 E=-2.894893D-01 MO Center= -4.5D-01, 3.1D-01, -8.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.215682 7 C s 125 -0.189570 5 C pz 164 0.163737 7 C pz 515 -0.149849 20 H s 396 0.137744 15 O pz 430 0.136607 16 N s 121 -0.126301 5 C pz 162 -0.123431 7 C px 130 -0.121958 5 C s 400 0.121575 15 O pz Vector 50 Occ=2.000000D+00 E=-2.712045D-01 MO Center= -9.1D-01, 5.5D-02, -1.3D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.197414 7 C py 525 0.168577 21 H s 124 -0.153185 5 C py 167 0.145078 7 C py 159 0.142603 7 C py 505 -0.137039 19 H s 128 -0.126934 5 C py 524 0.121642 21 H s 394 0.116116 15 O px 120 -0.102945 5 C py Vector 51 Occ=2.000000D+00 E=-2.557951D-01 MO Center= -8.3D-01, 1.6D-01, -9.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.195697 5 C px 162 -0.165745 7 C px 127 0.149898 5 C px 147 -0.148140 6 H s 515 -0.148051 20 H s 119 0.134166 5 C px 158 -0.119300 7 C px 166 -0.118439 7 C px 146 -0.113141 6 H s 126 0.110095 5 C s Vector 52 Occ=2.000000D+00 E=-2.291879D-01 MO Center= 6.8D-01, -4.4D-01, 2.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.200891 11 C pz 251 0.164838 10 C pz 169 -0.162311 7 C s 284 0.142693 11 C pz 396 -0.140290 15 O pz 255 0.135572 10 C pz 276 0.132367 11 C pz 400 -0.130529 15 O pz 96 0.121134 4 C pz 247 0.108038 10 C pz Vector 53 Occ=2.000000D+00 E=-2.112579D-01 MO Center= 2.2D-01, 7.8D-01, 3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.194714 16 N s 336 0.168630 13 O px 452 -0.166074 17 O px 456 -0.156711 17 O px 340 0.149574 13 O px 453 0.146029 17 O py 169 0.143195 7 C s 365 0.142668 14 O px 482 0.142955 18 O py 486 0.133760 18 O py Vector 54 Occ=2.000000D+00 E=-2.014255D-01 MO Center= 8.2D-01, -3.9D-01, 3.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 338 0.206406 13 O pz 43 0.200100 2 N s 314 0.189698 12 N s 342 0.189069 13 O pz 257 -0.165086 10 C px 367 -0.159498 14 O pz 66 -0.158076 3 O py 70 -0.148422 3 O py 371 -0.147919 14 O pz 334 0.142437 13 O pz Vector 55 Occ=2.000000D+00 E=-1.991647D-01 MO Center= -1.5D+00, 1.2D+00, -9.8D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.247397 17 O pz 458 0.234678 17 O pz 483 -0.226884 18 O pz 487 -0.207790 18 O pz 450 0.170526 17 O pz 479 -0.156352 18 O pz 66 -0.118134 3 O py 453 -0.113564 17 O py 70 -0.110327 3 O py 7 -0.103847 1 O px Vector 56 Occ=2.000000D+00 E=-1.986518D-01 MO Center= 7.7D-01, -2.9D-01, 4.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.198608 10 C px 338 -0.181617 13 O pz 314 -0.177484 12 N s 342 -0.167684 13 O pz 367 0.161383 14 O pz 371 0.149263 14 O pz 66 -0.145152 3 O py 365 -0.141165 14 O px 70 -0.138152 3 O py 102 0.133011 4 C px Vector 57 Occ=2.000000D+00 E=-1.966557D-01 MO Center= -8.1D-01, -2.4D+00, -2.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.264068 1 O pz 67 -0.253822 3 O pz 13 0.242648 1 O pz 71 -0.235295 3 O pz 5 0.181931 1 O pz 63 -0.174530 3 O pz 65 0.120091 3 O px 430 -0.112079 16 N s 69 0.107761 3 O px 365 0.093709 14 O px Vector 58 Occ=2.000000D+00 E=-1.946409D-01 MO Center= 1.0D+00, 3.4D-02, 5.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 0.179723 14 O px 336 0.178318 13 O px 369 0.166480 14 O px 430 -0.166783 16 N s 340 0.156813 13 O px 361 0.126775 14 O px 332 0.125996 13 O px 314 0.115632 12 N s 367 0.110563 14 O pz 482 -0.111009 18 O py Vector 59 Occ=2.000000D+00 E=-1.838117D-01 MO Center= 8.8D-01, 9.0D-01, 5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.215833 18 O py 486 0.204402 18 O py 365 0.170999 14 O px 369 0.166738 14 O px 452 0.167185 17 O px 340 -0.154646 13 O px 456 0.155344 17 O px 336 -0.153761 13 O px 478 0.150167 18 O py 366 0.138227 14 O py Vector 60 Occ=2.000000D+00 E=-1.768925D-01 MO Center= -1.0D+00, -2.3D+00, -3.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.283947 3 O py 70 0.272470 3 O py 7 -0.254432 1 O px 11 -0.231312 1 O px 72 0.201884 3 O s 62 0.197236 3 O py 44 0.182870 2 N px 3 -0.178182 1 O px 14 -0.141714 1 O s 132 -0.135709 5 C py Vector 61 Occ=2.000000D+00 E=-1.749841D-01 MO Center= 1.4D-01, 7.8D-01, 3.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.228262 18 O py 486 0.217124 18 O py 452 0.182638 17 O px 456 0.169575 17 O px 365 -0.163505 14 O px 369 -0.161085 14 O px 478 0.158725 18 O py 337 -0.128472 13 O py 448 0.126820 17 O px 336 0.125401 13 O px Vector 62 Occ=2.000000D+00 E=-1.567475D-01 MO Center= -2.8D-01, 6.9D-01, 1.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.197461 8 C pz 396 -0.189000 15 O pz 400 -0.184187 15 O pz 197 0.161608 8 C pz 201 0.144438 8 C pz 189 0.129640 8 C pz 392 -0.129582 15 O pz 96 -0.126612 4 C pz 222 0.125686 9 C pz 132 -0.123875 5 C py Vector 63 Occ=2.000000D+00 E=-1.022540D-01 MO Center= 3.3D-02, -7.7D-02, 2.2D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.207366 10 C pz 255 0.205051 10 C pz 100 -0.181160 4 C pz 96 -0.173197 4 C pz 197 -0.162926 8 C pz 193 -0.153993 8 C pz 247 0.135734 10 C pz 92 -0.113341 4 C pz 487 0.108391 18 O pz 483 0.105459 18 O pz Vector 64 Occ=0.000000D+00 E= 9.729862D-03 MO Center= -5.9D-01, -7.3D-01, -9.7D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.227908 2 N pz 288 -0.216825 11 C pz 507 0.210836 19 H s 38 0.202914 2 N pz 284 -0.198207 11 C pz 43 0.180723 2 N s 226 0.179856 9 C pz 71 -0.174028 3 O pz 280 -0.170095 11 C pz 429 -0.164058 16 N pz Vector 65 Occ=0.000000D+00 E= 1.961711D-02 MO Center= 1.3D+00, 2.7D-01, 5.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 313 0.256208 12 N pz 309 0.220879 12 N pz 149 -0.212918 6 H s 133 0.206641 5 C pz 199 0.206868 8 C px 131 -0.202917 5 C px 317 0.186140 12 N pz 126 0.182735 5 C s 342 -0.182590 13 O pz 429 0.179534 16 N pz Vector 66 Occ=0.000000D+00 E= 6.928495D-02 MO Center= 1.5D-01, -7.1D-02, -1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 2.603128 7 C s 130 -0.823471 5 C s 527 -0.645123 21 H s 507 -0.593591 19 H s 133 0.495719 5 C pz 259 -0.373389 10 C pz 149 0.349083 6 H s 165 0.331486 7 C s 433 -0.314925 16 N pz 131 0.276785 5 C px Vector 67 Occ=0.000000D+00 E= 8.936519D-02 MO Center= -5.6D-01, 1.2D-03, -2.5D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.816171 7 C s 133 4.721622 5 C pz 130 -4.274903 5 C s 517 -2.446974 20 H s 102 2.097029 4 C px 172 1.991121 7 C pz 199 1.872162 8 C px 131 -1.557317 5 C px 43 1.518934 2 N s 430 1.508832 16 N s Vector 68 Occ=0.000000D+00 E= 1.075950D-01 MO Center= -4.0D-01, 9.9D-01, 6.6D-03, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.096030 7 C s 130 -4.335161 5 C s 149 2.568812 6 H s 133 2.319665 5 C pz 200 2.194677 8 C py 314 -2.143638 12 N s 131 2.102342 5 C px 547 2.066773 23 H s 229 -1.971630 9 C py 537 1.762917 22 H s Vector 69 Occ=0.000000D+00 E= 1.126438D-01 MO Center= 7.5D-01, -6.4D-01, 5.0D-04, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.832001 22 H s 287 5.043520 11 C py 103 -2.954016 4 C py 229 2.896928 9 C py 286 -2.585572 11 C px 43 -2.208098 2 N s 527 -2.161261 21 H s 547 -2.136156 23 H s 132 2.054181 5 C py 169 1.852218 7 C s Vector 70 Occ=0.000000D+00 E= 1.149706D-01 MO Center= -1.6D+00, 4.6D-02, -1.2D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.594303 6 H s 131 2.987175 5 C px 517 -2.738962 20 H s 169 2.723476 7 C s 130 -2.642769 5 C s 430 2.126436 16 N s 507 1.681793 19 H s 256 -1.590560 10 C s 201 1.203476 8 C pz 101 -1.185030 4 C s Vector 71 Occ=0.000000D+00 E= 1.290905D-01 MO Center= -4.6D-01, -4.1D-01, -1.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 1.624263 16 N s 104 1.290096 4 C pz 130 -1.283108 5 C s 169 1.213175 7 C s 43 1.188790 2 N s 517 -1.167966 20 H s 527 1.154471 21 H s 199 1.133702 8 C px 314 0.829888 12 N s 256 -0.747977 10 C s Vector 72 Occ=0.000000D+00 E= 1.333619D-01 MO Center= -1.5D+00, 2.4D-01, -2.4D+00, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 4.926130 19 H s 527 -3.816336 21 H s 171 2.040793 7 C py 547 1.843423 23 H s 169 -1.640488 7 C s 537 -1.301982 22 H s 199 -1.255243 8 C px 200 -1.216496 8 C py 229 -1.166480 9 C py 149 -1.154403 6 H s Vector 73 Occ=0.000000D+00 E= 1.337328D-01 MO Center= 4.9D-03, -2.9D-01, -6.2D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 -4.666492 22 H s 131 4.633998 5 C px 517 4.428072 20 H s 149 3.631014 6 H s 527 -3.343765 21 H s 170 -2.557013 7 C px 286 2.373729 11 C px 43 -2.278201 2 N s 287 -2.206410 11 C py 430 -1.884076 16 N s Vector 74 Occ=0.000000D+00 E= 1.511336D-01 MO Center= 9.1D-01, -2.8D-01, 1.7D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.112775 10 C px 314 -6.819164 12 N s 169 6.642690 7 C s 102 6.502406 4 C px 199 6.503739 8 C px 430 5.786152 16 N s 43 5.670659 2 N s 103 4.390259 4 C py 130 -3.962320 5 C s 200 -3.343335 8 C py Vector 75 Occ=0.000000D+00 E= 1.574735D-01 MO Center= -8.3D-01, 3.2D-01, 2.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.324582 7 C s 130 -8.605793 5 C s 430 7.952843 16 N s 43 7.125537 2 N s 133 5.262894 5 C pz 102 5.077993 4 C px 199 5.085532 8 C px 256 -3.940209 10 C s 101 -3.815487 4 C s 198 -3.378259 8 C s Vector 76 Occ=0.000000D+00 E= 1.621965D-01 MO Center= -5.5D-01, 3.0D-02, -2.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.826044 7 C s 133 12.709485 5 C pz 130 -11.106060 5 C s 172 8.117781 7 C pz 102 5.952490 4 C px 199 5.921636 8 C px 131 -5.268539 5 C px 149 -5.082906 6 H s 517 -4.532412 20 H s 430 4.153908 16 N s Vector 77 Occ=0.000000D+00 E= 1.701680D-01 MO Center= -4.9D-02, 3.5D-02, -9.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 5.616496 5 C py 171 -3.799051 7 C py 314 -3.120987 12 N s 527 2.802867 21 H s 169 -2.578876 7 C s 257 2.196770 10 C px 14 2.013143 1 O s 229 -1.959560 9 C py 432 1.902172 16 N py 507 -1.896496 19 H s Vector 78 Occ=0.000000D+00 E= 1.731876D-01 MO Center= -7.8D-01, -4.6D-02, -1.2D-03, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.283367 8 C py 103 6.402446 4 C py 430 -6.339643 16 N s 43 5.248162 2 N s 527 -4.078139 21 H s 507 3.836982 19 H s 132 -3.652197 5 C py 199 -3.287841 8 C px 537 3.151517 22 H s 171 2.810899 7 C py Vector 79 Occ=0.000000D+00 E= 1.841934D-01 MO Center= -1.1D-02, -2.4D-02, -5.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.945728 7 C s 133 4.929476 5 C pz 130 -4.049787 5 C s 229 -2.762272 9 C py 102 2.573669 4 C px 259 -2.422273 10 C pz 507 -2.291847 19 H s 200 2.233720 8 C py 171 -2.151524 7 C py 288 1.739151 11 C pz Vector 80 Occ=0.000000D+00 E= 1.874509D-01 MO Center= 7.7D-01, 5.1D-02, 8.0D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.757899 7 C s 130 -6.952450 5 C s 430 4.736840 16 N s 133 4.561914 5 C pz 199 4.293500 8 C px 256 -3.701479 10 C s 102 3.331475 4 C px 101 -3.282647 4 C s 198 -3.234311 8 C s 285 -3.186815 11 C s Vector 81 Occ=0.000000D+00 E= 2.004259D-01 MO Center= 5.7D-01, 5.1D-01, 1.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 5.358643 5 C py 287 4.824913 11 C py 229 4.741093 9 C py 257 -4.245504 10 C px 314 4.157761 12 N s 537 3.857088 22 H s 169 -3.754754 7 C s 103 -3.695124 4 C py 343 -3.566312 13 O s 199 -3.166145 8 C px Vector 82 Occ=0.000000D+00 E= 2.021941D-01 MO Center= 1.1D-01, 1.3D-01, 2.0D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.935159 2 N s 169 -4.649196 7 C s 103 3.433970 4 C py 132 3.213185 5 C py 230 2.997312 9 C pz 102 2.741539 4 C px 14 -2.624818 1 O s 201 -2.543225 8 C pz 517 2.488164 20 H s 228 2.370574 9 C px Vector 83 Occ=0.000000D+00 E= 2.072472D-01 MO Center= -2.2D-01, -5.6D-01, -3.0D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.386016 2 N s 169 3.841146 7 C s 132 -3.329224 5 C py 287 -3.242821 11 C py 14 -3.082546 1 O s 430 -2.866861 16 N s 527 -2.646198 21 H s 537 -2.608905 22 H s 103 2.492583 4 C py 200 2.386969 8 C py Vector 84 Occ=0.000000D+00 E= 2.083405D-01 MO Center= -2.9D-01, -2.0D-01, -8.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.798636 7 C s 314 8.772390 12 N s 133 7.169311 5 C pz 257 -6.608545 10 C px 130 -5.102285 5 C s 131 -4.047885 5 C px 517 -3.603231 20 H s 228 3.215642 9 C px 372 -2.987313 14 O s 201 -2.455822 8 C pz Vector 85 Occ=0.000000D+00 E= 2.161144D-01 MO Center= 4.8D-01, -7.9D-01, -1.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.583516 7 C s 130 -6.454266 5 C s 287 5.884745 11 C py 199 5.383757 8 C px 537 5.359118 22 H s 133 4.270949 5 C pz 430 4.220371 16 N s 286 -3.902192 11 C px 257 3.588312 10 C px 103 -3.080439 4 C py Vector 86 Occ=0.000000D+00 E= 2.197051D-01 MO Center= -7.9D-01, -8.8D-01, -7.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.370171 7 C s 286 -4.475207 11 C px 133 3.971135 5 C pz 287 3.436355 11 C py 149 -3.370099 6 H s 103 -3.067385 4 C py 527 -3.079209 21 H s 372 -2.946979 14 O s 537 2.896263 22 H s 131 -2.741183 5 C px Vector 87 Occ=0.000000D+00 E= 2.250275D-01 MO Center= -1.0D+00, 5.3D-01, -4.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.257499 7 C s 130 -11.289961 5 C s 131 7.100042 5 C px 172 5.577075 7 C pz 149 5.410982 6 H s 201 5.159942 8 C pz 101 -4.147485 4 C s 198 -4.103633 8 C s 104 4.039075 4 C pz 227 -3.879063 9 C s Vector 88 Occ=0.000000D+00 E= 2.283212D-01 MO Center= -1.9D-01, -1.9D-01, -3.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.543338 22 H s 287 4.877124 11 C py 43 -4.732193 2 N s 286 -4.621453 11 C px 430 -3.993270 16 N s 133 3.384332 5 C pz 507 3.339946 19 H s 103 -3.166714 4 C py 131 -3.050554 5 C px 149 -3.023244 6 H s Vector 89 Occ=0.000000D+00 E= 2.363020D-01 MO Center= 3.1D-01, -2.3D-01, 4.4D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.979656 12 N s 259 -6.961022 10 C pz 169 -6.441670 7 C s 229 6.382559 9 C py 102 -5.270098 4 C px 372 -4.788042 14 O s 200 -4.635867 8 C py 257 -4.618173 10 C px 103 -4.034923 4 C py 43 -3.545259 2 N s Vector 90 Occ=0.000000D+00 E= 2.420851D-01 MO Center= 4.3D-01, -3.2D-01, 5.1D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 201 6.448658 8 C pz 200 -5.774891 8 C py 169 -5.578144 7 C s 230 -5.577986 9 C pz 372 -3.725144 14 O s 133 -3.487371 5 C pz 104 -3.227276 4 C pz 488 2.907017 18 O s 130 2.507241 5 C s 259 2.496074 10 C pz Vector 91 Occ=0.000000D+00 E= 2.454985D-01 MO Center= -6.2D-01, 4.1D-01, -1.3D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.527913 7 C s 430 -7.062067 16 N s 200 6.432450 8 C py 517 6.260060 20 H s 131 6.009131 5 C px 507 -5.806377 19 H s 130 -5.425284 5 C s 133 5.388695 5 C pz 170 -5.018783 7 C px 488 4.632479 18 O s Vector 92 Occ=0.000000D+00 E= 2.475906D-01 MO Center= 5.4D-01, 3.7D-01, -2.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.597639 2 N s 131 -6.002941 5 C px 102 5.496610 4 C px 229 -5.230582 9 C py 103 5.107782 4 C py 430 4.878873 16 N s 287 -4.652570 11 C py 314 4.573246 12 N s 170 3.781943 7 C px 258 3.591241 10 C py Vector 93 Occ=0.000000D+00 E= 2.513161D-01 MO Center= -7.2D-01, -2.3D-01, -1.0D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.737492 7 C s 527 6.846004 21 H s 130 -6.500137 5 C s 430 -6.500201 16 N s 200 5.863654 8 C py 14 -5.725937 1 O s 133 5.605332 5 C pz 43 5.482548 2 N s 171 -4.868140 7 C py 44 4.687339 2 N px Vector 94 Occ=0.000000D+00 E= 2.540329D-01 MO Center= 9.6D-02, 7.7D-01, -1.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 9.380967 16 N s 199 7.003288 8 C px 229 6.441850 9 C py 131 -6.123706 5 C px 200 -5.968775 8 C py 287 5.794090 11 C py 316 5.594682 12 N py 258 -5.428602 10 C py 170 5.337454 7 C px 517 -5.101695 20 H s Vector 95 Occ=0.000000D+00 E= 2.567831D-01 MO Center= -2.2D-01, -3.9D-01, 9.5D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.285842 7 C s 133 11.199282 5 C pz 257 11.197805 10 C px 199 8.136038 8 C px 314 -6.936353 12 N s 228 -6.010629 9 C px 102 5.930603 4 C px 130 -5.915479 5 C s 288 5.836998 11 C pz 149 5.408685 6 H s Vector 96 Occ=0.000000D+00 E= 2.608265D-01 MO Center= 3.8D-03, 4.5D-01, -5.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 8.931546 9 C px 169 7.515391 7 C s 459 -6.807328 17 O s 488 6.834957 18 O s 431 6.730903 16 N px 199 -6.270323 8 C px 131 5.700065 5 C px 133 5.191109 5 C pz 257 -4.694544 10 C px 432 3.977985 16 N py Vector 97 Occ=0.000000D+00 E= 2.613204D-01 MO Center= 2.8D-01, -7.0D-02, -6.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.359390 12 N s 257 -8.527789 10 C px 430 7.049085 16 N s 43 -5.338140 2 N s 131 5.043730 5 C px 228 4.898927 9 C px 72 4.740657 3 O s 286 4.622155 11 C px 372 -4.568978 14 O s 507 4.524394 19 H s Vector 98 Occ=0.000000D+00 E= 2.718116D-01 MO Center= -4.7D-01, -2.4D-01, -3.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.275818 7 C s 130 -11.836702 5 C s 133 8.450225 5 C pz 172 8.257138 7 C pz 103 -6.292958 4 C py 286 5.746658 11 C px 287 5.176654 11 C py 198 -4.340608 8 C s 430 4.159890 16 N s 101 -4.105748 4 C s Vector 99 Occ=0.000000D+00 E= 2.810322D-01 MO Center= -6.3D-01, 2.7D-01, -1.0D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.303102 16 N s 200 -12.032988 8 C py 43 -10.024669 2 N s 103 -9.819353 4 C py 199 8.907204 8 C px 169 5.528882 7 C s 459 -5.007264 17 O s 132 4.840374 5 C py 14 4.655676 1 O s 488 -3.971093 18 O s Vector 100 Occ=0.000000D+00 E= 2.860148D-01 MO Center= -4.8D-01, -7.5D-02, -3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.721965 2 N s 430 8.520187 16 N s 131 5.588967 5 C px 200 -5.492472 8 C py 149 5.049989 6 H s 314 4.769338 12 N s 316 4.773778 12 N py 256 -4.501966 10 C s 517 4.330944 20 H s 14 -4.272307 1 O s Vector 101 Occ=0.000000D+00 E= 2.881606D-01 MO Center= -5.8D-01, -4.1D-02, -7.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 46.173188 7 C s 133 21.696505 5 C pz 130 -20.996881 5 C s 430 15.368985 16 N s 43 14.739062 2 N s 172 12.253407 7 C pz 199 10.856095 8 C px 132 -8.799646 5 C py 102 8.634340 4 C px 101 -8.254883 4 C s Vector 102 Occ=0.000000D+00 E= 2.947929D-01 MO Center= -5.8D-01, -8.4D-01, -2.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 23.955986 2 N s 103 15.956665 4 C py 102 12.937199 4 C px 169 9.541687 7 C s 257 9.249252 10 C px 104 8.849594 4 C pz 130 -8.847504 5 C s 72 -7.652860 3 O s 287 -6.529456 11 C py 132 -6.350605 5 C py Vector 103 Occ=0.000000D+00 E= 2.954598D-01 MO Center= -6.8D-01, -8.6D-02, -4.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 7.183396 5 C s 430 -6.681726 16 N s 314 -6.599251 12 N s 169 -5.275842 7 C s 199 -5.080382 8 C px 488 5.014051 18 O s 45 -4.430854 2 N py 133 -4.265386 5 C pz 14 -4.173486 1 O s 372 3.920669 14 O s Vector 104 Occ=0.000000D+00 E= 2.966781D-01 MO Center= 6.7D-01, -1.8D-01, -4.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 23.315049 10 C px 314 -21.716133 12 N s 169 15.295515 7 C s 102 12.871970 4 C px 286 -11.279670 11 C px 199 10.915377 8 C px 133 9.328665 5 C pz 430 8.533789 16 N s 343 7.577449 13 O s 228 -7.426351 9 C px Vector 105 Occ=0.000000D+00 E= 2.995112D-01 MO Center= -2.1D-01, 3.8D-02, -6.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 7.210190 5 C pz 314 7.173229 12 N s 430 5.627424 16 N s 104 -5.556983 4 C pz 229 5.288822 9 C py 169 4.663325 7 C s 287 4.396955 11 C py 230 4.111613 9 C pz 258 -4.124669 10 C py 259 -4.070132 10 C pz Vector 106 Occ=0.000000D+00 E= 3.026768D-01 MO Center= -2.3D-01, -8.3D-01, -3.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.294279 7 C s 133 15.865931 5 C pz 314 12.452007 12 N s 130 -10.299561 5 C s 430 -8.496638 16 N s 257 -8.357986 10 C px 44 -8.208807 2 N px 200 8.218931 8 C py 259 -7.455853 10 C pz 72 -6.675564 3 O s Vector 107 Occ=0.000000D+00 E= 3.123013D-01 MO Center= 7.4D-01, -1.3D-01, 4.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -13.585935 16 N s 314 13.288515 12 N s 257 -9.146569 10 C px 200 8.739538 8 C py 199 -7.908270 8 C px 43 -7.361695 2 N s 229 -5.925817 9 C py 488 5.721384 18 O s 103 -5.595170 4 C py 252 -4.822063 10 C s Vector 108 Occ=0.000000D+00 E= 3.194550D-01 MO Center= 6.9D-01, -3.9D-01, -2.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 9.169448 16 N s 169 8.160158 7 C s 102 6.058641 4 C px 131 -5.873108 5 C px 130 -4.863994 5 C s 200 -4.123491 8 C py 199 3.743884 8 C px 170 3.106851 7 C px 194 -2.593506 8 C s 44 -2.486939 2 N px Vector 109 Occ=0.000000D+00 E= 3.213272D-01 MO Center= -5.6D-01, 6.5D-02, 6.0D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.682645 2 N s 102 9.040978 4 C px 132 7.936114 5 C py 286 -7.628815 11 C px 72 -7.450373 3 O s 459 -7.372568 17 O s 431 7.283114 16 N px 104 6.081273 4 C pz 44 -5.778843 2 N px 131 -5.649864 5 C px Vector 110 Occ=0.000000D+00 E= 3.284585D-01 MO Center= -6.3D-01, 2.5D-01, -3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.148565 16 N s 200 -12.647027 8 C py 132 10.035799 5 C py 103 -9.016822 4 C py 43 -8.887909 2 N s 459 -7.530306 17 O s 199 4.615830 8 C px 14 4.336805 1 O s 432 4.304148 16 N py 258 -4.023924 10 C py Vector 111 Occ=0.000000D+00 E= 3.320781D-01 MO Center= -1.9D-01, 3.1D-02, -9.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.904981 7 C s 43 14.350971 2 N s 130 -13.191362 5 C s 133 11.542771 5 C pz 199 7.691898 8 C px 102 6.584771 4 C px 172 6.523115 7 C pz 256 -6.007689 10 C s 101 -5.430915 4 C s 285 -4.862729 11 C s Vector 112 Occ=0.000000D+00 E= 3.366970D-01 MO Center= -2.9D-01, 2.6D-03, -2.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.617224 7 C s 430 17.764898 16 N s 130 -12.717991 5 C s 133 12.381402 5 C pz 199 11.875945 8 C px 172 7.051857 7 C pz 132 -5.967204 5 C py 256 -5.485459 10 C s 258 -5.101605 10 C py 200 -4.816161 8 C py Vector 113 Occ=0.000000D+00 E= 3.454555D-01 MO Center= -4.7D-01, 3.6D-01, -7.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 9.237245 16 N s 133 4.500525 5 C pz 169 4.440702 7 C s 194 -3.924211 8 C s 104 -3.850639 4 C pz 201 -3.154737 8 C pz 200 -2.933803 8 C py 102 -2.778475 4 C px 103 -2.764912 4 C py 459 -2.680086 17 O s Vector 114 Occ=0.000000D+00 E= 3.543651D-01 MO Center= 1.1D-01, 1.3D-01, 1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.694569 7 C s 43 12.573935 2 N s 133 8.452946 5 C pz 130 -7.505275 5 C s 228 5.886419 9 C px 431 4.532663 16 N px 257 -4.477823 10 C px 200 4.289919 8 C py 14 -3.989098 1 O s 102 3.810515 4 C px Vector 115 Occ=0.000000D+00 E= 3.569295D-01 MO Center= 9.5D-01, 7.0D-02, 5.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 9.821782 5 C pz 169 9.539939 7 C s 316 -9.584368 12 N py 228 7.930028 9 C px 372 -6.969259 14 O s 257 -6.198745 10 C px 343 5.551657 13 O s 258 4.832128 10 C py 199 -4.445981 8 C px 200 4.441712 8 C py Vector 116 Occ=0.000000D+00 E= 3.591658D-01 MO Center= 7.3D-02, 4.3D-01, 3.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 7.182873 5 C py 314 -6.970509 12 N s 488 6.419942 18 O s 430 -6.092841 16 N s 431 5.540276 16 N px 432 4.577176 16 N py 459 -4.353177 17 O s 229 -4.154612 9 C py 286 3.825924 11 C px 43 3.678604 2 N s Vector 117 Occ=0.000000D+00 E= 3.671597D-01 MO Center= -1.3D-01, -8.5D-02, 3.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 12.932534 16 N s 199 8.936334 8 C px 257 8.565905 10 C px 132 -7.447458 5 C py 169 7.050951 7 C s 488 -6.394968 18 O s 287 -5.965201 11 C py 431 -5.847259 16 N px 43 -5.788686 2 N s 228 -5.381185 9 C px Vector 118 Occ=0.000000D+00 E= 3.675819D-01 MO Center= -1.5D-02, -6.6D-01, -9.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.183645 16 N s 287 10.447062 11 C py 132 -8.393958 5 C py 44 7.421666 2 N px 169 7.447481 7 C s 72 6.514572 3 O s 258 -6.451319 10 C py 171 5.730114 7 C py 104 -5.559985 4 C pz 201 5.282038 8 C pz Vector 119 Occ=0.000000D+00 E= 3.764973D-01 MO Center= -7.0D-01, 1.2D-01, -1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.791913 2 N s 103 8.424802 4 C py 229 -7.484464 9 C py 430 6.806768 16 N s 258 6.114815 10 C py 130 -5.548129 5 C s 132 -5.267988 5 C py 104 4.988938 4 C pz 102 4.938531 4 C px 230 -4.492449 9 C pz Vector 120 Occ=0.000000D+00 E= 3.801536D-01 MO Center= -4.9D-01, -2.4D-01, 4.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.768247 2 N s 102 8.869210 4 C px 314 8.250395 12 N s 44 -7.842442 2 N px 132 7.687296 5 C py 72 -6.560249 3 O s 200 -5.877938 8 C py 201 5.512867 8 C pz 169 5.228401 7 C s 286 -4.550419 11 C px Vector 121 Occ=0.000000D+00 E= 3.821403D-01 MO Center= 9.8D-03, -2.7D-01, -5.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.019604 7 C s 200 5.193140 8 C py 257 5.037851 10 C px 259 4.977351 10 C pz 430 -4.744347 16 N s 258 4.631087 10 C py 229 -4.492175 9 C py 130 -4.156319 5 C s 132 -3.925450 5 C py 172 3.878994 7 C pz Vector 122 Occ=0.000000D+00 E= 3.902917D-01 MO Center= 5.5D-01, -3.8D-01, 2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.411579 7 C s 130 -9.958916 5 C s 314 9.015055 12 N s 44 -6.988920 2 N px 286 -6.881010 11 C px 132 6.843971 5 C py 102 6.454230 4 C px 256 -6.224380 10 C s 430 6.034765 16 N s 43 5.876034 2 N s Vector 123 Occ=0.000000D+00 E= 3.939210D-01 MO Center= -4.7D-01, 1.5D-01, -2.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.392627 7 C s 131 -6.756585 5 C px 133 6.615678 5 C pz 130 -4.651738 5 C s 102 4.579455 4 C px 165 3.885663 7 C s 149 -3.470988 6 H s 200 3.145810 8 C py 317 2.838172 12 N pz 433 -2.655454 16 N pz Vector 124 Occ=0.000000D+00 E= 3.998881D-01 MO Center= 9.7D-02, 3.1D-02, 2.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 7.141281 5 C px 257 6.260268 10 C px 430 -5.607248 16 N s 287 4.551018 11 C py 103 -3.346019 4 C py 149 3.355019 6 H s 314 -3.350517 12 N s 230 -3.323575 9 C pz 170 -3.260979 7 C px 316 -3.128671 12 N py Vector 125 Occ=0.000000D+00 E= 4.046065D-01 MO Center= 1.4D-01, 4.7D-02, 4.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 9.595191 5 C py 287 6.127942 11 C py 43 6.082489 2 N s 103 -5.424255 4 C py 200 -4.912218 8 C py 229 4.671240 9 C py 316 4.660163 12 N py 131 -4.522856 5 C px 430 -3.792853 16 N s 258 -3.752683 10 C py Vector 126 Occ=0.000000D+00 E= 4.079392D-01 MO Center= 1.0D+00, 3.7D-01, 3.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 229 8.232721 9 C py 200 -7.315153 8 C py 316 6.844491 12 N py 314 6.608094 12 N s 286 6.385451 11 C px 259 5.823508 10 C pz 44 5.648316 2 N px 133 -5.646034 5 C pz 343 -5.568888 13 O s 102 -5.396887 4 C px Vector 127 Occ=0.000000D+00 E= 4.108109D-01 MO Center= -4.6D-01, 5.9D-01, -2.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 6.127866 7 C s 488 -5.481770 18 O s 431 -5.029370 16 N px 43 4.099127 2 N s 314 4.100491 12 N s 201 -3.828085 8 C pz 133 3.567299 5 C pz 546 -3.520702 23 H s 171 -3.394844 7 C py 130 -3.304105 5 C s Vector 128 Occ=0.000000D+00 E= 4.120237D-01 MO Center= -2.8D-01, -1.1D-01, -2.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.247860 7 C s 286 9.194644 11 C px 133 8.104670 5 C pz 257 -6.542835 10 C px 130 -6.389763 5 C s 102 -4.817289 4 C px 103 -4.150723 4 C py 131 3.879813 5 C px 172 3.549906 7 C pz 228 3.320320 9 C px Vector 129 Occ=0.000000D+00 E= 4.149566D-01 MO Center= 2.7D-02, 5.6D-01, 9.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 9.955728 8 C px 228 -7.639422 9 C px 431 -7.264444 16 N px 131 -6.592007 5 C px 488 -5.789650 18 O s 46 -5.580672 2 N pz 104 5.201870 4 C pz 257 5.046987 10 C px 72 -4.975268 3 O s 43 4.545955 2 N s Vector 130 Occ=0.000000D+00 E= 4.220348D-01 MO Center= -4.5D-01, -2.1D-01, -1.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 27.557594 7 C s 130 -13.105891 5 C s 430 9.628447 16 N s 286 8.342876 11 C px 172 7.486915 7 C pz 131 6.905544 5 C px 256 -5.972843 10 C s 101 -5.765200 4 C s 201 5.615239 8 C pz 199 5.224813 8 C px Vector 131 Occ=0.000000D+00 E= 4.314201D-01 MO Center= 5.0D-01, 4.1D-01, 6.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 9.361099 5 C py 200 -8.438890 8 C py 432 7.002318 16 N py 103 -6.890408 4 C py 102 -6.622415 4 C px 133 -6.153903 5 C pz 199 -6.040798 8 C px 201 6.027563 8 C pz 286 5.756528 11 C px 431 5.693240 16 N px Vector 132 Occ=0.000000D+00 E= 4.318648D-01 MO Center= -3.3D-01, 1.2D+00, 3.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 201 9.434572 8 C pz 133 -8.440159 5 C pz 169 -7.557350 7 C s 230 -6.973976 9 C pz 257 -6.426219 10 C px 433 -6.144363 16 N pz 43 -6.097620 2 N s 199 -5.957176 8 C px 132 -5.486041 5 C py 228 5.501630 9 C px Vector 133 Occ=0.000000D+00 E= 4.343174D-01 MO Center= 7.8D-02, 6.5D-01, 2.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.078298 7 C s 228 7.587389 9 C px 229 -7.033842 9 C py 130 -6.707738 5 C s 200 6.193750 8 C py 258 6.098648 10 C py 316 -5.160094 12 N py 199 -4.755850 8 C px 257 -4.125926 10 C px 433 4.122548 16 N pz Vector 134 Occ=0.000000D+00 E= 4.384335D-01 MO Center= -3.6D-03, -6.5D-02, 7.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 9.277060 9 C px 199 -8.330107 8 C px 200 8.314985 8 C py 103 7.068607 4 C py 104 6.585858 4 C pz 169 5.890207 7 C s 132 -5.820034 5 C py 257 -5.525750 10 C px 432 -5.329175 16 N py 314 4.894912 12 N s Vector 135 Occ=0.000000D+00 E= 4.410250D-01 MO Center= 1.3D-01, -7.0D-03, -2.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.911202 7 C s 102 14.337478 4 C px 130 -13.267288 5 C s 199 13.131954 8 C px 257 8.816211 10 C px 44 -8.489875 2 N px 133 8.100962 5 C pz 314 -7.820222 12 N s 286 -7.456442 11 C px 103 -7.087896 4 C py Vector 136 Occ=0.000000D+00 E= 4.427793D-01 MO Center= 9.5D-01, -1.5D-01, 4.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 16.789429 10 C px 286 -9.341748 11 C px 315 -9.229871 12 N px 200 -8.574311 8 C py 102 7.817219 4 C px 228 -7.734128 9 C px 287 -6.264025 11 C py 259 5.871629 10 C pz 230 -5.076970 9 C pz 44 -4.885190 2 N px Vector 137 Occ=0.000000D+00 E= 4.456536D-01 MO Center= 1.1D-01, 5.2D-01, 1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 8.860286 23 H s 430 -7.065907 16 N s 169 6.526564 7 C s 316 -6.406937 12 N py 259 -6.317726 10 C pz 43 5.737036 2 N s 401 -5.306976 15 O s 133 4.916600 5 C pz 287 4.682825 11 C py 131 -4.421475 5 C px Vector 138 Occ=0.000000D+00 E= 4.511723D-01 MO Center= 5.5D-01, 9.8D-03, -5.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.934984 7 C s 257 -9.752684 10 C px 286 9.711488 11 C px 104 7.236343 4 C pz 130 -6.960091 5 C s 316 5.909670 12 N py 201 -5.568449 8 C pz 258 -5.083550 10 C py 43 4.986627 2 N s 401 5.001119 15 O s Vector 139 Occ=0.000000D+00 E= 4.544570D-01 MO Center= 1.4D-01, -5.5D-01, 1.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 -8.029611 4 C py 287 7.748501 11 C py 45 7.507263 2 N py 200 7.282658 8 C py 432 -5.949545 16 N py 430 -5.243777 16 N s 14 4.771490 1 O s 314 -4.394038 12 N s 199 -3.912656 8 C px 132 3.848461 5 C py Vector 140 Occ=0.000000D+00 E= 4.613255D-01 MO Center= 3.9D-01, -7.0D-01, 1.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 -7.636247 15 O s 258 7.407563 10 C py 200 6.011104 8 C py 229 -5.202805 9 C py 287 -4.327789 11 C py 169 -4.230557 7 C s 45 4.121644 2 N py 546 4.057274 23 H s 104 4.007419 4 C pz 228 3.695872 9 C px Vector 141 Occ=0.000000D+00 E= 4.637955D-01 MO Center= -2.5D-01, -4.0D-02, 9.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 16.424503 5 C py 200 -9.570167 8 C py 401 7.958898 15 O s 432 7.308528 16 N py 45 6.817131 2 N py 103 -6.564588 4 C py 546 -6.216470 23 H s 228 5.576183 9 C px 97 -5.212755 4 C s 287 4.798530 11 C py Vector 142 Occ=0.000000D+00 E= 4.701531D-01 MO Center= 5.0D-01, -9.1D-01, 1.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 7.496531 4 C px 97 7.256652 4 C s 44 -6.062931 2 N px 343 6.017935 13 O s 132 5.966473 5 C py 43 5.868760 2 N s 258 5.036763 10 C py 286 -5.050554 11 C px 104 4.990507 4 C pz 72 -4.895128 3 O s Vector 143 Occ=0.000000D+00 E= 4.746410D-01 MO Center= -3.4D-01, -2.3D-02, -1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.207731 7 C s 44 10.417999 2 N px 430 10.012006 16 N s 286 9.280249 11 C px 130 -8.446680 5 C s 14 -8.302971 1 O s 287 8.216092 11 C py 133 7.640551 5 C pz 257 -7.336049 10 C px 43 6.239884 2 N s Vector 144 Occ=0.000000D+00 E= 4.800980D-01 MO Center= 5.0D-01, 4.8D-01, 2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 11.153985 8 C py 316 -9.001755 12 N py 199 -8.891149 8 C px 228 8.742290 9 C px 229 -7.537913 9 C py 104 7.240709 4 C pz 132 -7.108484 5 C py 372 -6.993316 14 O s 103 6.911224 4 C py 432 -6.812085 16 N py Vector 145 Occ=0.000000D+00 E= 4.899561D-01 MO Center= 3.1D-01, 1.1D-01, -2.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 11.862072 16 N s 286 -9.137273 11 C px 102 8.991825 4 C px 401 8.462256 15 O s 258 8.264483 10 C py 132 -7.724575 5 C py 229 -7.678476 9 C py 287 -7.485019 11 C py 257 7.390704 10 C px 316 -7.328910 12 N py Vector 146 Occ=0.000000D+00 E= 4.981157D-01 MO Center= -3.3D-01, -1.4D-02, -9.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.462790 7 C s 314 13.446313 12 N s 43 11.339326 2 N s 130 -10.991420 5 C s 430 8.592829 16 N s 133 7.980362 5 C pz 257 -7.881077 10 C px 459 -7.249557 17 O s 228 6.860189 9 C px 343 -6.135102 13 O s Vector 147 Occ=0.000000D+00 E= 5.064320D-01 MO Center= 1.1D-01, -7.0D-01, -9.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 24.990330 2 N s 314 14.635449 12 N s 257 -12.278167 10 C px 132 9.232271 5 C py 72 -8.898999 3 O s 229 8.296039 9 C py 14 -7.575473 1 O s 287 7.357357 11 C py 315 6.349119 12 N px 401 -6.297150 15 O s Vector 148 Occ=0.000000D+00 E= 5.096455D-01 MO Center= 3.2D-01, -4.6D-02, 2.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 19.039015 12 N s 343 -9.718308 13 O s 200 9.178468 8 C py 430 -8.266236 16 N s 432 -6.518638 16 N py 372 -6.306418 14 O s 130 -5.982416 5 C s 131 5.934264 5 C px 287 -5.707407 11 C py 133 5.664858 5 C pz Vector 149 Occ=0.000000D+00 E= 5.186106D-01 MO Center= 7.5D-01, -7.1D-01, 3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 24.791444 12 N s 169 19.819933 7 C s 43 -13.791692 2 N s 257 -12.752494 10 C px 372 -10.712253 14 O s 130 -10.590915 5 C s 133 8.558797 5 C pz 72 7.928021 3 O s 200 7.859986 8 C py 315 7.651566 12 N px Vector 150 Occ=0.000000D+00 E= 5.224040D-01 MO Center= -1.8D-01, 3.3D-01, 2.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.365062 7 C s 200 -13.985377 8 C py 133 11.708092 5 C pz 199 11.167233 8 C px 430 9.113751 16 N s 432 8.643482 16 N py 130 -6.896773 5 C s 431 -5.506924 16 N px 314 5.146879 12 N s 104 -5.048645 4 C pz Vector 151 Occ=0.000000D+00 E= 5.368252D-01 MO Center= -9.6D-01, 5.2D-01, -2.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.206913 16 N s 43 -9.424493 2 N s 488 -9.215712 18 O s 132 -7.704463 5 C py 431 -6.812923 16 N px 14 6.695812 1 O s 199 6.365488 8 C px 459 -6.319150 17 O s 257 5.521509 10 C px 126 5.387951 5 C s Vector 152 Occ=0.000000D+00 E= 5.449285D-01 MO Center= -5.3D-01, -2.0D-01, -5.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.654074 2 N s 430 -19.501363 16 N s 169 17.704184 7 C s 103 13.957669 4 C py 314 -13.169190 12 N s 102 12.276552 4 C px 257 11.702891 10 C px 401 11.520107 15 O s 14 -11.370956 1 O s 459 9.967807 17 O s Vector 153 Occ=0.000000D+00 E= 5.570801D-01 MO Center= 2.8D-02, 2.8D-01, -3.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 18.993326 12 N s 257 -15.459846 10 C px 169 -14.191428 7 C s 126 11.714734 5 C s 343 -10.162683 13 O s 133 -8.928568 5 C pz 252 -8.061475 10 C s 102 -7.972910 4 C px 199 -7.538422 8 C px 223 -7.126347 9 C s Vector 154 Occ=0.000000D+00 E= 5.682931D-01 MO Center= -2.8D-01, 1.3D-01, -4.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 19.052829 16 N s 488 -13.473487 18 O s 281 -11.167524 11 C s 200 -9.423349 8 C py 314 8.554151 12 N s 169 -8.401746 7 C s 229 7.391082 9 C py 258 -7.165263 10 C py 257 -6.849756 10 C px 43 -6.391623 2 N s Vector 155 Occ=0.000000D+00 E= 5.751643D-01 MO Center= 6.1D-01, 7.1D-02, 1.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.087417 16 N s 488 -11.259017 18 O s 372 10.846630 14 O s 343 -10.041399 13 O s 316 9.138480 12 N py 199 6.780500 8 C px 200 -6.552217 8 C py 126 6.435565 5 C s 431 -6.309899 16 N px 43 -5.925376 2 N s Vector 156 Occ=0.000000D+00 E= 5.799974D-01 MO Center= -5.7D-01, -9.2D-01, -7.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 33.539102 2 N s 72 -19.075822 3 O s 103 14.788998 4 C py 102 13.908700 4 C px 44 -10.721464 2 N px 169 8.241958 7 C s 130 -8.082402 5 C s 281 -6.571464 11 C s 287 -6.556663 11 C py 488 6.073774 18 O s Vector 157 Occ=0.000000D+00 E= 5.885968D-01 MO Center= 7.5D-02, 5.3D-01, -2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 36.153053 16 N s 169 20.358950 7 C s 199 16.854113 8 C px 343 15.128752 13 O s 200 -14.563486 8 C py 488 -13.475616 18 O s 257 13.305692 10 C px 130 -10.403569 5 C s 459 -10.443690 17 O s 316 -9.242706 12 N py Vector 158 Occ=0.000000D+00 E= 5.998160D-01 MO Center= -9.8D-01, 1.3D-01, -7.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.719206 7 C s 459 -20.872395 17 O s 133 15.760588 5 C pz 431 14.389064 16 N px 488 14.356097 18 O s 14 -12.548698 1 O s 432 11.474365 16 N py 228 10.408084 9 C px 257 -9.836252 10 C px 72 9.743097 3 O s Vector 159 Occ=0.000000D+00 E= 6.031065D-01 MO Center= -5.5D-01, -2.3D-01, -1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 14.026360 12 N s 43 9.699241 2 N s 257 -8.296837 10 C px 72 -7.587561 3 O s 126 -6.359752 5 C s 488 -5.645448 18 O s 169 -5.069448 7 C s 194 -4.979607 8 C s 343 -4.503263 13 O s 201 -4.040566 8 C pz Vector 160 Occ=0.000000D+00 E= 6.074552D-01 MO Center= 1.2D+00, 7.5D-02, 3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 19.623163 13 O s 372 -17.391364 14 O s 316 -16.927820 12 N py 126 12.093633 5 C s 43 11.391460 2 N s 459 11.061507 17 O s 430 -10.008786 16 N s 102 9.898309 4 C px 258 8.800129 10 C py 286 -8.453299 11 C px Vector 161 Occ=0.000000D+00 E= 6.131852D-01 MO Center= -1.8D-02, 1.6D-01, -9.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 30.460819 16 N s 169 21.166845 7 C s 459 -13.382196 17 O s 130 -11.635671 5 C s 199 11.435450 8 C px 126 9.866986 5 C s 314 -9.790741 12 N s 133 9.553353 5 C pz 372 8.968268 14 O s 194 -8.220718 8 C s Vector 162 Occ=0.000000D+00 E= 6.182717D-01 MO Center= -4.9D-01, -7.3D-01, -7.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.024666 1 O s 132 14.829780 5 C py 44 -13.438324 2 N px 169 -12.347605 7 C s 72 -10.825642 3 O s 286 -9.940972 11 C px 200 -9.865455 8 C py 281 8.496716 11 C s 194 -8.266717 8 C s 257 8.251249 10 C px Vector 163 Occ=0.000000D+00 E= 6.379473D-01 MO Center= -4.2D-01, -6.5D-02, -4.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.660880 7 C s 488 -8.574381 18 O s 126 -7.519005 5 C s 43 6.824451 2 N s 72 -6.441441 3 O s 431 -6.467747 16 N px 165 6.309619 7 C s 133 5.798156 5 C pz 459 5.215074 17 O s 130 -5.118093 5 C s Vector 164 Occ=0.000000D+00 E= 6.391187D-01 MO Center= -3.8D-01, -9.1D-01, -1.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -20.237303 3 O s 14 19.929526 1 O s 44 -17.782912 2 N px 488 12.944423 18 O s 132 12.536572 5 C py 459 -11.510412 17 O s 431 9.888741 16 N px 45 9.405619 2 N py 372 -8.915209 14 O s 316 -8.288564 12 N py Vector 165 Occ=0.000000D+00 E= 6.441016D-01 MO Center= -3.0D-01, 1.5D-01, -1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 17.590993 17 O s 488 -14.585570 18 O s 431 -12.260105 16 N px 432 -8.999746 16 N py 43 -6.951623 2 N s 228 -6.700554 9 C px 433 -6.393106 16 N pz 169 5.971820 7 C s 401 5.862626 15 O s 132 -5.525874 5 C py Vector 166 Occ=0.000000D+00 E= 6.532049D-01 MO Center= 1.5D-01, -2.4D-01, -4.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.195987 7 C s 252 -10.725106 10 C s 14 9.583746 1 O s 133 9.432336 5 C pz 44 -9.004224 2 N px 72 -8.686925 3 O s 130 -7.876199 5 C s 126 7.724524 5 C s 223 7.005216 9 C s 102 6.795250 4 C px Vector 167 Occ=0.000000D+00 E= 6.604244D-01 MO Center= -6.2D-01, 5.0D-02, -1.1D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 11.833541 17 O s 430 -9.570283 16 N s 194 8.048970 8 C s 431 -8.052393 16 N px 200 7.611768 8 C py 252 -6.900838 10 C s 169 6.848199 7 C s 488 -6.569095 18 O s 132 -6.458372 5 C py 43 -6.263183 2 N s Vector 168 Occ=0.000000D+00 E= 6.694636D-01 MO Center= -1.1D+00, -5.1D-01, -6.6D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.792880 2 N s 97 -13.046803 4 C s 103 8.559972 4 C py 14 -7.587995 1 O s 165 -5.156553 7 C s 257 4.475400 10 C px 488 -4.465768 18 O s 314 -4.389109 12 N s 93 4.344341 4 C s 194 4.342928 8 C s Vector 169 Occ=0.000000D+00 E= 6.725092D-01 MO Center= -1.0D+00, 7.2D-01, -7.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.296546 7 C s 165 8.304620 7 C s 194 8.040657 8 C s 223 -7.945951 9 C s 459 7.405196 17 O s 430 -7.003477 16 N s 133 6.199002 5 C pz 130 -5.001579 5 C s 431 -4.858567 16 N px 488 -4.805095 18 O s Vector 170 Occ=0.000000D+00 E= 6.754211D-01 MO Center= -5.1D-01, -4.8D-02, -1.1D+00, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.995996 7 C s 314 8.756904 12 N s 133 8.140110 5 C pz 97 7.746173 4 C s 130 -7.155356 5 C s 431 -6.340935 16 N px 252 -5.939856 10 C s 199 5.744995 8 C px 488 -5.761825 18 O s 430 4.859858 16 N s Vector 171 Occ=0.000000D+00 E= 6.816984D-01 MO Center= -7.1D-01, -2.5D-01, -1.2D+00, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 9.051970 2 N px 72 8.391616 3 O s 165 -8.114796 7 C s 14 -7.493642 1 O s 132 -6.773742 5 C py 286 5.858526 11 C px 102 -5.677845 4 C px 488 -5.682869 18 O s 430 4.996381 16 N s 316 4.773226 12 N py Vector 172 Occ=0.000000D+00 E= 6.902139D-01 MO Center= -6.9D-02, 1.6D-02, -3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 14.159133 16 N s 169 13.215872 7 C s 43 8.691740 2 N s 194 -8.556376 8 C s 130 -8.136475 5 C s 133 7.781034 5 C pz 199 7.153151 8 C px 131 -6.942153 5 C px 126 6.814114 5 C s 281 5.863853 11 C s Vector 173 Occ=0.000000D+00 E= 6.973417D-01 MO Center= -4.5D-01, 7.9D-01, -7.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.767468 3 O s 169 -8.689096 7 C s 431 8.277514 16 N px 223 -8.138529 9 C s 132 8.053515 5 C py 44 7.744301 2 N px 102 -7.607789 4 C px 130 7.480930 5 C s 314 -7.283899 12 N s 488 7.121831 18 O s Vector 174 Occ=0.000000D+00 E= 7.144541D-01 MO Center= -1.7D-01, 9.8D-01, 5.2D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 8.351664 5 C py 546 -7.637687 23 H s 432 6.848083 16 N py 194 6.565573 8 C s 257 5.721695 10 C px 200 -5.674134 8 C py 252 5.702062 10 C s 430 -4.867623 16 N s 401 4.643236 15 O s 314 -4.379403 12 N s Vector 175 Occ=0.000000D+00 E= 7.250472D-01 MO Center= -1.9D-01, -3.2D-01, -2.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -14.408769 7 C s 126 14.219863 5 C s 314 8.789710 12 N s 257 -8.092832 10 C px 102 -7.865397 4 C px 252 -7.889014 10 C s 130 7.677400 5 C s 199 -7.120961 8 C px 165 -6.930880 7 C s 133 -6.807257 5 C pz Vector 176 Occ=0.000000D+00 E= 7.304929D-01 MO Center= 1.3D-01, -2.1D-01, -4.8D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.905535 7 C s 97 8.925967 4 C s 43 -7.673051 2 N s 126 -5.719209 5 C s 223 4.929556 9 C s 130 -4.831824 5 C s 401 -4.822143 15 O s 546 4.641641 23 H s 200 4.225733 8 C py 103 -3.671028 4 C py Vector 177 Occ=0.000000D+00 E= 7.357537D-01 MO Center= -2.8D-01, 2.1D-01, -1.0D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 34.483901 7 C s 130 -14.630611 5 C s 133 11.371546 5 C pz 165 10.695310 7 C s 430 10.149641 16 N s 172 7.842629 7 C pz 198 -6.855422 8 C s 102 6.693836 4 C px 459 -6.706047 17 O s 199 6.192739 8 C px Vector 178 Occ=0.000000D+00 E= 7.418317D-01 MO Center= 1.9D-02, 5.6D-01, 2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 -10.245915 23 H s 252 10.092897 10 C s 281 -7.768325 11 C s 169 -7.397160 7 C s 194 -7.385120 8 C s 126 7.067482 5 C s 314 -5.863785 12 N s 43 -5.032210 2 N s 401 4.962293 15 O s 430 4.958100 16 N s Vector 179 Occ=0.000000D+00 E= 7.445518D-01 MO Center= 8.1D-02, -3.8D-01, -8.9D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.391853 5 C s 314 9.706007 12 N s 169 7.237854 7 C s 131 -5.952951 5 C px 133 5.600142 5 C pz 43 5.069075 2 N s 72 -4.794537 3 O s 102 4.602650 4 C px 372 -4.559704 14 O s 44 -3.890343 2 N px Vector 180 Occ=0.000000D+00 E= 7.604706D-01 MO Center= 1.2D-01, 3.1D-01, -1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -9.520122 12 N s 200 8.795148 8 C py 223 7.298704 9 C s 546 6.122510 23 H s 169 5.884107 7 C s 401 -5.905638 15 O s 281 -5.210148 11 C s 97 4.942561 4 C s 130 -4.529177 5 C s 287 4.491999 11 C py Vector 181 Occ=0.000000D+00 E= 7.691320D-01 MO Center= -1.2D+00, -1.2D-01, -1.6D+00, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 29.429979 7 C s 165 12.218320 7 C s 130 -11.107330 5 C s 131 8.950137 5 C px 286 6.049650 11 C px 516 -5.846251 20 H s 172 5.326264 7 C pz 506 -5.262244 19 H s 148 4.811269 6 H s 526 -4.676505 21 H s Vector 182 Occ=0.000000D+00 E= 7.793422D-01 MO Center= 8.4D-02, -6.6D-01, -9.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.863988 7 C s 130 -11.060675 5 C s 43 9.601814 2 N s 430 8.589814 16 N s 546 -8.601192 23 H s 287 -8.493313 11 C py 133 7.529882 5 C pz 199 6.919635 8 C px 536 -6.894835 22 H s 102 6.759154 4 C px Vector 183 Occ=0.000000D+00 E= 7.977440D-01 MO Center= 2.7D-01, -1.1D-01, 1.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.300648 5 C s 130 6.854614 5 C s 223 6.473931 9 C s 252 -5.811926 10 C s 148 -5.065439 6 H s 224 4.969534 9 C px 281 4.839580 11 C s 430 -4.236487 16 N s 169 -4.204078 7 C s 310 4.132959 12 N s Vector 184 Occ=0.000000D+00 E= 8.076927D-01 MO Center= 4.4D-01, -4.2D-01, -1.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.595873 7 C s 430 11.926934 16 N s 130 -11.231695 5 C s 97 9.490060 4 C s 252 -9.281259 10 C s 223 8.674929 9 C s 133 8.520922 5 C pz 199 8.093655 8 C px 314 8.075070 12 N s 401 -7.475040 15 O s Vector 185 Occ=0.000000D+00 E= 8.079358D-01 MO Center= 4.5D-02, -9.8D-02, -5.2D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.969660 2 N s 169 13.216382 7 C s 194 12.893012 8 C s 97 -11.644571 4 C s 430 -9.906323 16 N s 252 8.330231 10 C s 102 7.171316 4 C px 133 6.785784 5 C pz 72 -6.725602 3 O s 223 -6.182973 9 C s Vector 186 Occ=0.000000D+00 E= 8.239204D-01 MO Center= 2.2D-01, 4.2D-02, 5.2D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.685066 7 C s 130 -11.368739 5 C s 430 9.256782 16 N s 223 -7.467100 9 C s 43 7.351562 2 N s 546 -6.628468 23 H s 310 6.205467 12 N s 133 5.999509 5 C pz 401 5.941134 15 O s 198 -5.002377 8 C s Vector 187 Occ=0.000000D+00 E= 8.303577D-01 MO Center= -2.3D-01, -2.8D-02, -2.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 14.310537 16 N s 165 12.760819 7 C s 169 11.712145 7 C s 194 -10.010294 8 C s 223 9.067425 9 C s 199 8.475219 8 C px 257 6.247343 10 C px 314 -6.238993 12 N s 130 -6.148409 5 C s 97 -6.036608 4 C s Vector 188 Occ=0.000000D+00 E= 8.434458D-01 MO Center= 3.2D-01, -8.8D-02, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 13.527649 10 C s 223 -9.864538 9 C s 314 -7.030388 12 N s 43 -6.988336 2 N s 546 6.253133 23 H s 97 5.256054 4 C s 132 -4.964034 5 C py 128 4.614630 5 C py 98 -4.281466 4 C px 310 4.287615 12 N s Vector 189 Occ=0.000000D+00 E= 8.493737D-01 MO Center= 1.9D-01, -2.2D-01, 1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.214109 7 C s 43 10.486287 2 N s 130 -10.517201 5 C s 165 9.725081 7 C s 252 -7.391303 10 C s 97 -6.073573 4 C s 133 5.814843 5 C pz 223 5.808585 9 C s 287 5.800498 11 C py 39 -4.938542 2 N s Vector 190 Occ=0.000000D+00 E= 8.673323D-01 MO Center= 1.3D-01, 7.8D-01, 1.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 -7.353967 23 H s 223 7.095694 9 C s 165 -5.956476 7 C s 401 5.787401 15 O s 430 -5.330915 16 N s 314 -4.642008 12 N s 194 4.608204 8 C s 169 -3.834024 7 C s 257 3.768413 10 C px 130 3.708346 5 C s Vector 191 Occ=0.000000D+00 E= 8.748750D-01 MO Center= 3.9D-01, -2.0D-01, -4.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 12.307213 8 C s 223 -11.672324 9 C s 97 -6.106732 4 C s 39 5.893468 2 N s 281 5.757846 11 C s 310 -5.244685 12 N s 546 -5.034514 23 H s 488 4.608295 18 O s 224 4.215825 9 C px 314 4.203188 12 N s Vector 192 Occ=0.000000D+00 E= 8.834438D-01 MO Center= -2.8D-01, -2.6D-01, -1.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.611614 4 C s 43 -10.102951 2 N s 126 -8.443944 5 C s 223 -6.988639 9 C s 430 -6.650530 16 N s 169 5.524158 7 C s 165 5.418887 7 C s 254 4.768048 10 C py 194 4.657397 8 C s 426 4.304293 16 N s Vector 193 Occ=0.000000D+00 E= 8.865321D-01 MO Center= -5.5D-01, 1.8D-03, -4.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 10.505402 5 C s 169 -9.736233 7 C s 430 -8.580465 16 N s 165 -6.839239 7 C s 102 -6.790719 4 C px 126 6.235154 5 C s 43 -6.098879 2 N s 39 5.698538 2 N s 199 -5.469662 8 C px 133 -5.227921 5 C pz Vector 194 Occ=0.000000D+00 E= 8.958310D-01 MO Center= 1.3D-01, -5.2D-01, 3.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 18.158944 11 C s 97 -11.396495 4 C s 126 8.574405 5 C s 165 -7.733545 7 C s 194 -7.095854 8 C s 252 -7.091663 10 C s 98 -6.229125 4 C px 169 -5.805746 7 C s 426 4.846301 16 N s 372 3.883858 14 O s Vector 195 Occ=0.000000D+00 E= 9.074784D-01 MO Center= -4.8D-01, 6.1D-01, -1.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.853059 4 C s 426 6.516730 16 N s 281 -6.354462 11 C s 195 5.285893 8 C px 132 -5.003313 5 C py 430 4.920594 16 N s 254 -4.339411 10 C py 546 4.213294 23 H s 310 -4.077138 12 N s 128 3.689285 5 C py Vector 196 Occ=0.000000D+00 E= 9.120250D-01 MO Center= -2.9D-02, 6.7D-01, 7.0D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 -6.951195 9 C px 98 6.854672 4 C px 128 -6.052262 5 C py 195 -5.598507 8 C px 426 -5.477979 16 N s 254 5.220795 10 C py 169 5.077266 7 C s 197 -4.877331 8 C pz 199 4.296096 8 C px 546 4.177954 23 H s Vector 197 Occ=0.000000D+00 E= 9.182187D-01 MO Center= 4.9D-01, -3.3D-01, 5.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 16.914771 11 C s 252 -12.448568 10 C s 97 -9.766532 4 C s 165 8.426409 7 C s 430 -6.828819 16 N s 401 6.070885 15 O s 169 -5.675349 7 C s 546 -5.397403 23 H s 43 -4.459199 2 N s 98 -4.470077 4 C px Vector 198 Occ=0.000000D+00 E= 9.302318D-01 MO Center= -4.4D-01, 3.5D-01, -6.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 11.562208 7 C s 194 -9.038103 8 C s 281 -8.077751 11 C s 546 7.346918 23 H s 401 -7.007067 15 O s 98 5.767421 4 C px 223 5.569164 9 C s 169 -5.496881 7 C s 459 -5.099564 17 O s 310 5.022466 12 N s Vector 199 Occ=0.000000D+00 E= 9.591716D-01 MO Center= 3.9D-01, -1.8D-01, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.987960 11 C s 310 -6.552946 12 N s 223 6.237575 9 C s 401 -5.576528 15 O s 426 5.115638 16 N s 253 4.707014 10 C px 196 -4.425089 8 C py 430 4.397673 16 N s 225 4.232971 9 C py 194 -4.195682 8 C s Vector 200 Occ=0.000000D+00 E= 9.669890D-01 MO Center= -2.4D-02, -1.4D-01, -1.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.151290 7 C s 310 9.779258 12 N s 39 7.972484 2 N s 253 -7.832654 10 C px 281 -7.706760 11 C s 43 6.128659 2 N s 133 6.013637 5 C pz 252 5.528212 10 C s 130 -5.226683 5 C s 99 5.101452 4 C py Vector 201 Occ=0.000000D+00 E= 9.713632D-01 MO Center= -3.2D-02, -1.8D-01, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.711706 7 C s 133 7.427988 5 C pz 199 5.766919 8 C px 130 -5.016941 5 C s 39 4.496690 2 N s 194 3.741850 8 C s 316 3.625604 12 N py 401 -3.506769 15 O s 343 -3.258190 13 O s 103 -3.008668 4 C py Vector 202 Occ=0.000000D+00 E= 9.893642D-01 MO Center= 1.2D+00, -8.4D-01, 3.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.490430 7 C s 102 5.125123 4 C px 133 4.492106 5 C pz 281 -4.136578 11 C s 316 -4.094363 12 N py 258 3.815642 10 C py 287 -3.722177 11 C py 252 3.544763 10 C s 286 -3.476839 11 C px 103 3.414017 4 C py Vector 203 Occ=0.000000D+00 E= 9.958334D-01 MO Center= -9.7D-01, 1.0D-01, -3.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 6.696198 8 C py 201 -4.508087 8 C pz 132 -4.127187 5 C py 104 4.015986 4 C pz 310 3.615926 12 N s 103 3.267695 4 C py 432 -3.054061 16 N py 229 -2.941340 9 C py 165 2.845322 7 C s 223 -2.674701 9 C s Vector 204 Occ=0.000000D+00 E= 1.004532D+00 MO Center= -6.7D-01, 5.3D-01, -4.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.547942 9 C s 281 -5.073193 11 C s 97 4.137425 4 C s 401 -4.149106 15 O s 254 -3.378508 10 C py 252 3.189627 10 C s 257 -3.151214 10 C px 225 3.114681 9 C py 201 -3.047213 8 C pz 126 -2.803731 5 C s Vector 205 Occ=0.000000D+00 E= 1.016620D+00 MO Center= -4.5D-01, -7.6D-02, -8.6D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.242251 11 C s 426 -6.395044 16 N s 43 5.837405 2 N s 401 5.557999 15 O s 430 -5.487301 16 N s 314 -5.238616 12 N s 194 4.692092 8 C s 196 4.637949 8 C py 546 -4.448103 23 H s 98 -4.026489 4 C px Vector 206 Occ=0.000000D+00 E= 1.041304D+00 MO Center= 4.8D-01, -5.9D-01, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.895086 5 C s 314 5.272861 12 N s 223 -5.225241 9 C s 39 5.087905 2 N s 310 -5.046294 12 N s 43 -4.773591 2 N s 194 -4.722183 8 C s 97 -4.323122 4 C s 401 3.812171 15 O s 99 3.668589 4 C py Vector 207 Occ=0.000000D+00 E= 1.049808D+00 MO Center= 3.0D-01, 2.1D-01, 6.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.255281 2 N s 430 -6.600629 16 N s 39 -5.112969 2 N s 132 4.882509 5 C py 224 4.296056 9 C px 195 4.130261 8 C px 102 4.031971 4 C px 225 -4.040020 9 C py 72 -3.793380 3 O s 488 3.632697 18 O s Vector 208 Occ=0.000000D+00 E= 1.055014D+00 MO Center= -6.6D-01, -3.4D-01, -4.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.086242 5 C s 223 -6.194737 9 C s 281 -5.586408 11 C s 43 5.388753 2 N s 165 -4.652203 7 C s 14 -3.926495 1 O s 122 -3.339902 5 C s 39 -3.265588 2 N s 195 3.232580 8 C px 252 2.992765 10 C s Vector 209 Occ=0.000000D+00 E= 1.058131D+00 MO Center= -4.3D-02, 1.7D-01, 1.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.655366 5 C s 194 -9.483243 8 C s 430 9.076160 16 N s 252 -8.089898 10 C s 314 -5.920940 12 N s 225 -5.818856 9 C py 99 -5.675823 4 C py 281 5.543385 11 C s 459 -4.782502 17 O s 43 4.658356 2 N s Vector 210 Occ=0.000000D+00 E= 1.061994D+00 MO Center= 5.4D-01, 2.1D-01, 1.5D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 -10.202490 10 C py 126 10.063354 5 C s 223 7.034196 9 C s 224 5.763462 9 C px 281 -5.543094 11 C s 225 -5.396408 9 C py 426 -4.937596 16 N s 196 4.745153 8 C py 252 -4.543486 10 C s 314 4.482770 12 N s Vector 211 Occ=0.000000D+00 E= 1.082365D+00 MO Center= 7.2D-02, 1.7D-01, -3.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.375997 9 C s 97 -8.166620 4 C s 252 -8.152028 10 C s 194 -7.278160 8 C s 169 -7.032612 7 C s 426 6.919618 16 N s 165 -6.131924 7 C s 254 -5.855625 10 C py 126 5.229775 5 C s 253 5.006047 10 C px Vector 212 Occ=0.000000D+00 E= 1.099015D+00 MO Center= 2.0D-01, 4.6D-01, -2.1D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.636436 5 C s 194 10.723593 8 C s 426 -9.205808 16 N s 224 8.369532 9 C px 196 7.936318 8 C py 169 -7.454984 7 C s 223 -5.796008 9 C s 165 -5.681293 7 C s 281 -5.081038 11 C s 130 4.951303 5 C s Vector 213 Occ=0.000000D+00 E= 1.109549D+00 MO Center= 1.2D-01, -4.6D-01, -4.3D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.639753 11 C s 97 -10.828236 4 C s 194 -10.459933 8 C s 223 6.684417 9 C s 39 6.465059 2 N s 252 -6.169304 10 C s 310 -6.179208 12 N s 165 5.816865 7 C s 253 5.761606 10 C px 426 4.885613 16 N s Vector 214 Occ=0.000000D+00 E= 1.131276D+00 MO Center= -1.9D-02, -2.8D-01, -1.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.809798 2 N s 126 -8.118626 5 C s 169 7.061066 7 C s 194 6.065312 8 C s 223 -6.019034 9 C s 99 5.002284 4 C py 130 -4.427926 5 C s 97 4.181143 4 C s 252 4.066993 10 C s 72 -4.000345 3 O s Vector 215 Occ=0.000000D+00 E= 1.138396D+00 MO Center= -2.8D-01, -7.3D-02, -2.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.145230 5 C s 223 -10.372673 9 C s 252 10.320948 10 C s 253 -7.764086 10 C px 97 7.533630 4 C s 430 -7.222440 16 N s 281 -6.391261 11 C s 194 -5.817993 8 C s 225 5.179314 9 C py 39 -4.833575 2 N s Vector 216 Occ=0.000000D+00 E= 1.144649D+00 MO Center= 2.5D-01, 2.5D-01, 4.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.163046 10 C s 281 -5.203736 11 C s 283 -4.209744 11 C py 314 3.224673 12 N s 131 3.156535 5 C px 169 2.858387 7 C s 165 -2.840868 7 C s 199 -2.837834 8 C px 228 2.838005 9 C px 43 -2.770518 2 N s Vector 217 Occ=0.000000D+00 E= 1.165921D+00 MO Center= -2.5D-01, -1.9D-01, -3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.824436 5 C s 252 -6.125986 10 C s 196 6.078038 8 C py 194 -5.869233 8 C s 97 -4.221285 4 C s 281 3.830323 11 C s 129 3.517840 5 C pz 223 3.365718 9 C s 401 3.307402 15 O s 131 -2.870188 5 C px Vector 218 Occ=0.000000D+00 E= 1.172766D+00 MO Center= 1.3D+00, 7.9D-01, 3.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.797790 5 C s 97 -6.037467 4 C s 343 -5.355504 13 O s 401 4.996076 15 O s 43 -4.546267 2 N s 169 -4.215686 7 C s 223 3.636758 9 C s 196 3.431975 8 C py 253 3.369233 10 C px 127 3.294991 5 C px Vector 219 Occ=0.000000D+00 E= 1.177404D+00 MO Center= -1.6D-01, 6.8D-02, -4.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.076294 10 C s 43 -5.019854 2 N s 224 -4.998645 9 C px 254 4.497762 10 C py 98 3.626477 4 C px 132 -3.279181 5 C py 194 -3.276668 8 C s 282 2.916302 11 C px 426 -2.814076 16 N s 228 -2.775538 9 C px Vector 220 Occ=0.000000D+00 E= 1.187764D+00 MO Center= -5.8D-01, 9.5D-02, -5.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.372638 9 C s 252 -11.616167 10 C s 281 10.734444 11 C s 126 10.127870 5 C s 426 -8.523629 16 N s 165 8.466962 7 C s 97 -8.082422 4 C s 169 7.799484 7 C s 132 -7.594275 5 C py 253 7.249261 10 C px Vector 221 Occ=0.000000D+00 E= 1.189673D+00 MO Center= -7.0D-01, -5.8D-01, -2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 8.455180 16 N s 223 6.235458 9 C s 126 -4.919023 5 C s 194 -4.631917 8 C s 459 -4.616376 17 O s 43 4.539938 2 N s 39 4.438167 2 N s 165 4.184330 7 C s 254 -4.134200 10 C py 14 -4.075897 1 O s Vector 222 Occ=0.000000D+00 E= 1.196585D+00 MO Center= 1.8D-01, -7.7D-01, 1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.326366 5 C s 252 -5.222900 10 C s 39 -4.896397 2 N s 223 4.641737 9 C s 194 -4.579787 8 C s 99 -4.223754 4 C py 281 3.845789 11 C s 103 -3.568823 4 C py 127 3.053681 5 C px 200 -3.060181 8 C py Vector 223 Occ=0.000000D+00 E= 1.200717D+00 MO Center= -2.6D-01, 5.9D-01, 1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.158664 16 N s 126 -6.483638 5 C s 97 6.038086 4 C s 254 4.570210 10 C py 195 -3.843507 8 C px 459 -3.704194 17 O s 281 3.395466 11 C s 224 -3.317033 9 C px 257 3.317676 10 C px 282 3.151446 11 C px Vector 224 Occ=0.000000D+00 E= 1.202032D+00 MO Center= 2.4D-01, 1.8D-01, 2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.204670 5 C s 281 8.074246 11 C s 97 -7.045717 4 C s 195 4.865805 8 C px 401 -4.671761 15 O s 252 -3.399279 10 C s 430 3.360006 16 N s 223 -3.330083 9 C s 98 -3.242331 4 C px 99 -2.982727 4 C py Vector 225 Occ=0.000000D+00 E= 1.207812D+00 MO Center= -4.2D-01, -1.0D+00, -3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.592719 9 C s 252 -8.479665 10 C s 169 7.380155 7 C s 253 6.462158 10 C px 194 -6.352812 8 C s 281 5.893935 11 C s 165 5.863736 7 C s 39 -5.160997 2 N s 225 -5.002737 9 C py 430 -4.741312 16 N s Vector 226 Occ=0.000000D+00 E= 1.216745D+00 MO Center= 4.3D-01, -1.3D-01, 1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.067844 5 C s 97 -7.930832 4 C s 223 6.568265 9 C s 252 -6.424730 10 C s 281 6.130594 11 C s 194 -5.585964 8 C s 257 5.583416 10 C px 99 -5.424969 4 C py 225 -5.194567 9 C py 102 3.930636 4 C px Vector 227 Occ=0.000000D+00 E= 1.225436D+00 MO Center= 8.3D-01, 3.7D-01, 4.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.343827 9 C s 252 -13.130498 10 C s 126 10.130148 5 C s 194 -9.483915 8 C s 225 -7.496751 9 C py 97 -7.005076 4 C s 253 6.834503 10 C px 169 -6.787624 7 C s 314 -6.350398 12 N s 372 6.376258 14 O s Vector 228 Occ=0.000000D+00 E= 1.229594D+00 MO Center= 3.7D-01, 5.5D-01, 4.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.874704 12 N s 372 -7.730867 14 O s 430 6.836783 16 N s 281 5.298270 11 C s 72 -3.883318 3 O s 228 3.534903 9 C px 257 -3.093409 10 C px 316 -3.067673 12 N py 459 -3.022177 17 O s 401 -2.937254 15 O s Vector 229 Occ=0.000000D+00 E= 1.233999D+00 MO Center= -7.0D-01, -3.1D-01, -5.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -9.179536 7 C s 43 8.743090 2 N s 165 -7.917895 7 C s 133 -6.098523 5 C pz 39 5.782606 2 N s 103 5.744830 4 C py 194 -5.598496 8 C s 72 -5.444647 3 O s 430 -4.901356 16 N s 14 -4.324900 1 O s Vector 230 Occ=0.000000D+00 E= 1.242928D+00 MO Center= 1.6D-01, 3.0D-01, -2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.010201 10 C s 257 -4.493960 10 C px 343 -4.153935 13 O s 314 3.723037 12 N s 195 -3.109239 8 C px 228 2.905244 9 C px 128 -2.845540 5 C py 169 2.745462 7 C s 372 2.652307 14 O s 312 2.467905 12 N py Vector 231 Occ=0.000000D+00 E= 1.247245D+00 MO Center= -1.5D-01, -5.7D-01, 2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -5.568892 11 C s 165 5.440978 7 C s 43 -4.312707 2 N s 126 -4.076880 5 C s 430 -3.762844 16 N s 72 3.666516 3 O s 252 3.657964 10 C s 426 -3.487934 16 N s 200 2.872108 8 C py 10 -2.839503 1 O s Vector 232 Occ=0.000000D+00 E= 1.252417D+00 MO Center= 4.0D-01, -1.9D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.967937 11 C s 126 7.328970 5 C s 99 -6.569873 4 C py 223 -6.471457 9 C s 39 -6.062360 2 N s 283 5.546380 11 C py 430 -5.216880 16 N s 14 -4.933865 1 O s 43 4.694569 2 N s 98 -4.561234 4 C px Vector 233 Occ=0.000000D+00 E= 1.259539D+00 MO Center= -3.3D-02, 6.6D-01, 2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.275478 9 C s 252 -5.894071 10 C s 459 -4.469394 17 O s 39 -3.965114 2 N s 254 -3.659777 10 C py 228 3.636779 9 C px 194 -3.479165 8 C s 372 3.474584 14 O s 199 -3.329200 8 C px 431 3.235545 16 N px Vector 234 Occ=0.000000D+00 E= 1.266616D+00 MO Center= -1.1D-01, -1.9D-01, -3.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.619019 9 C s 72 7.014267 3 O s 14 -5.699893 1 O s 44 5.060780 2 N px 97 -4.968445 4 C s 126 4.909141 5 C s 314 4.771705 12 N s 39 4.511878 2 N s 169 -4.435358 7 C s 254 -4.039958 10 C py Vector 235 Occ=0.000000D+00 E= 1.271272D+00 MO Center= -6.3D-01, 3.5D-01, 1.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.974832 18 O s 194 -9.485674 8 C s 431 8.565493 16 N px 252 8.461046 10 C s 72 -6.603749 3 O s 459 -6.543692 17 O s 223 6.327065 9 C s 430 -5.072897 16 N s 43 5.021221 2 N s 195 -4.681883 8 C px Vector 236 Occ=0.000000D+00 E= 1.275775D+00 MO Center= 5.5D-01, 2.8D-01, 2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.687541 10 C s 281 -6.743786 11 C s 459 6.509614 17 O s 14 -6.136498 1 O s 39 5.910028 2 N s 132 -5.347723 5 C py 194 -4.238019 8 C s 426 -4.200446 16 N s 43 3.896130 2 N s 103 3.788065 4 C py Vector 237 Occ=0.000000D+00 E= 1.283541D+00 MO Center= -1.6D-01, -6.3D-01, -3.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.919287 1 O s 72 -7.634240 3 O s 252 7.457412 10 C s 126 6.924927 5 C s 97 -6.400898 4 C s 44 -5.448809 2 N px 194 -5.279669 8 C s 430 4.652057 16 N s 45 4.456271 2 N py 40 -3.914251 2 N px Vector 238 Occ=0.000000D+00 E= 1.285393D+00 MO Center= -9.3D-03, 5.6D-02, -8.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 13.750089 8 C s 126 -8.866631 5 C s 281 -8.662947 11 C s 254 -8.304172 10 C py 283 -7.077603 11 C py 224 6.903442 9 C px 426 -5.552126 16 N s 43 5.276506 2 N s 99 4.984184 4 C py 97 4.863322 4 C s Vector 239 Occ=0.000000D+00 E= 1.288278D+00 MO Center= -2.3D-01, -4.8D-01, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.638967 7 C s 43 10.528282 2 N s 130 -8.129167 5 C s 314 6.462641 12 N s 133 5.643165 5 C pz 102 5.578430 4 C px 252 5.461916 10 C s 14 -4.906410 1 O s 165 4.864243 7 C s 126 -4.779540 5 C s Vector 240 Occ=0.000000D+00 E= 1.295919D+00 MO Center= -2.2D-01, -1.9D-01, -2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.054249 12 N s 488 9.539764 18 O s 343 -9.115016 13 O s 257 -7.886434 10 C px 43 -7.734314 2 N s 169 6.355448 7 C s 431 6.159556 16 N px 200 5.563169 8 C py 165 4.973722 7 C s 229 -4.882640 9 C py Vector 241 Occ=0.000000D+00 E= 1.302753D+00 MO Center= -3.6D-01, -3.0D-01, -4.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.481294 5 C s 194 -8.684796 8 C s 459 -7.238278 17 O s 430 6.821639 16 N s 165 -6.137373 7 C s 254 5.990823 10 C py 97 5.385319 4 C s 200 -5.221993 8 C py 282 5.216724 11 C px 252 -4.721179 10 C s Vector 242 Occ=0.000000D+00 E= 1.309595D+00 MO Center= 2.1D-01, -5.9D-01, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.466439 4 C s 430 9.348200 16 N s 254 7.250802 10 C py 126 -7.131142 5 C s 39 -6.994199 2 N s 281 6.403152 11 C s 252 -6.102601 10 C s 372 5.890848 14 O s 316 5.350008 12 N py 282 5.230082 11 C px Vector 243 Occ=0.000000D+00 E= 1.322459D+00 MO Center= 4.7D-01, 4.5D-01, 2.3D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 12.739715 12 N s 223 9.038454 9 C s 257 -9.010341 10 C px 169 -8.638267 7 C s 343 -8.008292 13 O s 194 -6.716106 8 C s 252 -6.555511 10 C s 315 5.353926 12 N px 195 -5.247204 8 C px 133 -4.958149 5 C pz Vector 244 Occ=0.000000D+00 E= 1.324793D+00 MO Center= -3.8D-01, 6.2D-01, -7.6D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -9.809007 9 C s 97 9.035448 4 C s 314 7.811222 12 N s 194 7.112577 8 C s 397 6.882342 15 O s 459 6.518934 17 O s 126 -6.040224 5 C s 430 -5.865804 16 N s 257 -5.384987 10 C px 426 -4.741872 16 N s Vector 245 Occ=0.000000D+00 E= 1.330676D+00 MO Center= 6.7D-01, 2.0D-01, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.826378 11 C s 169 11.526479 7 C s 252 -11.167210 10 C s 133 6.736752 5 C pz 97 -6.558746 4 C s 372 -6.219648 14 O s 130 -5.892320 5 C s 459 -5.108976 17 O s 430 4.706866 16 N s 194 -4.626718 8 C s Vector 246 Occ=0.000000D+00 E= 1.343925D+00 MO Center= 1.1D-01, -3.9D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.006118 2 N s 281 -10.724889 11 C s 314 7.751889 12 N s 225 7.386074 9 C py 397 -7.401162 15 O s 14 -7.232501 1 O s 103 5.702295 4 C py 252 5.068685 10 C s 223 -4.769987 9 C s 253 -4.511094 10 C px Vector 247 Occ=0.000000D+00 E= 1.352936D+00 MO Center= -2.6D-02, -5.5D-01, 6.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.865506 3 O s 194 -6.595500 8 C s 430 -6.171931 16 N s 281 6.094966 11 C s 372 6.074043 14 O s 459 5.221830 17 O s 43 -5.194934 2 N s 343 -4.795384 13 O s 68 -4.179684 3 O s 223 4.150159 9 C s Vector 248 Occ=0.000000D+00 E= 1.357091D+00 MO Center= 2.2D-01, 2.6D-01, 4.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.616001 9 C s 195 -9.102871 8 C px 126 -8.820374 5 C s 97 8.191940 4 C s 372 -7.636283 14 O s 488 7.244954 18 O s 281 -6.354018 11 C s 224 -5.874664 9 C px 430 -5.307046 16 N s 316 -4.886185 12 N py Vector 249 Occ=0.000000D+00 E= 1.358732D+00 MO Center= 1.7D-01, 1.6D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.104094 7 C s 43 12.853540 2 N s 223 9.858774 9 C s 343 -8.433980 13 O s 133 8.316749 5 C pz 488 7.780881 18 O s 372 6.838843 14 O s 316 6.105159 12 N py 130 -6.001692 5 C s 97 -5.909489 4 C s Vector 250 Occ=0.000000D+00 E= 1.364292D+00 MO Center= -5.7D-01, -4.7D-01, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.527101 1 O s 98 8.605077 4 C px 281 -7.265092 11 C s 44 -7.193818 2 N px 126 7.182437 5 C s 194 6.665449 8 C s 72 -5.754651 3 O s 45 5.566944 2 N py 128 -5.558939 5 C py 282 5.489992 11 C px Vector 251 Occ=0.000000D+00 E= 1.373890D+00 MO Center= -4.7D-01, 3.8D-01, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.446944 16 N s 459 -11.997595 17 O s 169 11.692057 7 C s 43 10.093545 2 N s 126 -7.410851 5 C s 130 -6.680188 5 C s 14 -5.369146 1 O s 281 -5.112838 11 C s 432 4.924217 16 N py 133 4.754091 5 C pz Vector 252 Occ=0.000000D+00 E= 1.377242D+00 MO Center= 4.8D-02, -1.0D-01, 9.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 17.441788 11 C s 430 13.227940 16 N s 72 10.762729 3 O s 97 -8.813589 4 C s 14 -8.404011 1 O s 98 -8.407996 4 C px 314 -8.340949 12 N s 200 -7.870496 8 C py 44 7.381507 2 N px 282 -6.925898 11 C px Vector 253 Occ=0.000000D+00 E= 1.394670D+00 MO Center= 5.3D-01, 4.7D-01, 5.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 12.035435 13 O s 97 10.661716 4 C s 281 -10.018554 11 C s 314 -7.884477 12 N s 126 -7.496660 5 C s 339 -7.412916 13 O s 459 -7.351259 17 O s 316 -6.899028 12 N py 372 -5.025590 14 O s 43 4.976890 2 N s Vector 254 Occ=0.000000D+00 E= 1.400715D+00 MO Center= 2.3D-01, 1.2D-01, -6.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -10.484541 12 N s 223 10.205540 9 C s 281 8.499376 11 C s 169 6.396014 7 C s 14 -6.072269 1 O s 252 5.747507 10 C s 97 -5.306069 4 C s 194 4.862842 8 C s 401 -4.632030 15 O s 430 -4.404521 16 N s Vector 255 Occ=0.000000D+00 E= 1.402647D+00 MO Center= 1.9D-01, 3.1D-01, 9.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.711744 7 C s 281 -12.499867 11 C s 314 -10.750884 12 N s 194 9.252917 8 C s 43 8.819065 2 N s 372 8.101008 14 O s 130 -7.101761 5 C s 97 7.061122 4 C s 133 6.853524 5 C pz 257 6.439305 10 C px Vector 256 Occ=0.000000D+00 E= 1.411848D+00 MO Center= 9.1D-02, 2.2D-01, -2.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 12.045395 10 C s 223 -10.893981 9 C s 225 10.624881 9 C py 430 8.695796 16 N s 72 -8.384563 3 O s 14 7.268652 1 O s 44 -6.887960 2 N px 372 6.913983 14 O s 397 -6.794572 15 O s 459 -6.313301 17 O s Vector 257 Occ=0.000000D+00 E= 1.420596D+00 MO Center= -6.9D-01, 7.7D-01, -2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 17.953051 18 O s 97 -12.547812 4 C s 430 -11.484522 16 N s 431 11.252151 16 N px 459 -10.139487 17 O s 43 8.450601 2 N s 252 -7.351675 10 C s 169 -6.459085 7 C s 281 6.363344 11 C s 484 -6.153516 18 O s Vector 258 Occ=0.000000D+00 E= 1.427159D+00 MO Center= -3.1D-01, -6.1D-01, -4.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.301545 2 N s 126 10.723385 5 C s 97 -9.824765 4 C s 194 -8.472838 8 C s 14 -6.810424 1 O s 72 -5.242208 3 O s 103 5.018335 4 C py 39 -4.820183 2 N s 165 4.836892 7 C s 68 4.673826 3 O s Vector 259 Occ=0.000000D+00 E= 1.434651D+00 MO Center= -2.2D-01, -4.3D-01, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -19.464690 8 C s 126 17.873406 5 C s 97 -12.360868 4 C s 281 9.312354 11 C s 430 8.695248 16 N s 14 8.228012 1 O s 314 -7.114631 12 N s 459 -6.637883 17 O s 196 6.147708 8 C py 99 -5.766166 4 C py Vector 260 Occ=0.000000D+00 E= 1.437386D+00 MO Center= 1.4D-02, -8.8D-02, -2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.582290 4 C s 43 -11.786296 2 N s 126 -11.524047 5 C s 343 -11.009046 13 O s 72 10.159138 3 O s 459 -9.201320 17 O s 430 7.962570 16 N s 316 7.374512 12 N py 223 -6.765896 9 C s 44 6.468408 2 N px Vector 261 Occ=0.000000D+00 E= 1.441199D+00 MO Center= -6.8D-01, -1.8D-01, -7.0D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 13.329754 16 N s 97 -8.516113 4 C s 72 8.043486 3 O s 223 -6.402798 9 C s 488 -6.016158 18 O s 169 5.811578 7 C s 68 -5.699965 3 O s 44 5.552464 2 N px 14 -5.262894 1 O s 252 5.215996 10 C s Vector 262 Occ=0.000000D+00 E= 1.446937D+00 MO Center= 1.5D-01, -2.6D-01, -9.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.283735 16 N s 372 9.800090 14 O s 126 8.771777 5 C s 343 -8.661386 13 O s 316 8.554933 12 N py 252 -7.675651 10 C s 488 -7.478528 18 O s 72 6.812710 3 O s 44 5.170026 2 N px 286 4.957944 11 C px Vector 263 Occ=0.000000D+00 E= 1.461032D+00 MO Center= -8.8D-01, 5.3D-02, -8.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.829736 7 C s 97 17.533441 4 C s 126 -12.509726 5 C s 165 11.984311 7 C s 281 -11.753510 11 C s 133 10.120506 5 C pz 314 9.226481 12 N s 130 -8.452625 5 C s 257 -7.288198 10 C px 488 6.326443 18 O s Vector 264 Occ=0.000000D+00 E= 1.466885D+00 MO Center= -4.5D-01, -6.3D-01, -5.6D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 14.320010 8 C s 169 12.434707 7 C s 72 -11.273624 3 O s 14 11.134575 1 O s 44 -10.119601 2 N px 126 -7.335362 5 C s 281 7.359079 11 C s 130 -7.064395 5 C s 102 6.435596 4 C px 430 -6.409679 16 N s Vector 265 Occ=0.000000D+00 E= 1.482732D+00 MO Center= -3.4D-01, -9.2D-02, -7.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.467157 5 C s 97 -12.403632 4 C s 254 -11.764634 10 C py 169 -10.039490 7 C s 282 -7.142428 11 C px 430 -6.815862 16 N s 224 5.806030 9 C px 133 -5.734199 5 C pz 225 -5.547628 9 C py 196 5.169703 8 C py Vector 266 Occ=0.000000D+00 E= 1.491680D+00 MO Center= -2.0D-01, 1.2D-01, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 12.538224 10 C s 430 11.749301 16 N s 169 11.072337 7 C s 459 -10.631489 17 O s 194 -10.186174 8 C s 165 9.273200 7 C s 314 -6.190991 12 N s 97 -5.871668 4 C s 43 5.621252 2 N s 199 5.381316 8 C px Vector 267 Occ=0.000000D+00 E= 1.500801D+00 MO Center= -6.5D-01, -7.6D-01, -3.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.948083 5 C s 72 12.439235 3 O s 44 11.396361 2 N px 14 -10.977740 1 O s 68 -7.693143 3 O s 10 7.346823 1 O s 223 -7.166286 9 C s 254 6.536988 10 C py 98 5.954229 4 C px 102 -5.957034 4 C px Vector 268 Occ=0.000000D+00 E= 1.505036D+00 MO Center= -1.3D-01, 2.8D-01, -3.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -9.570939 11 C s 98 9.029590 4 C px 97 7.862836 4 C s 282 7.825858 11 C px 252 6.266479 10 C s 100 4.586252 4 C pz 314 -4.353154 12 N s 10 4.117670 1 O s 254 3.543586 10 C py 430 3.411916 16 N s Vector 269 Occ=0.000000D+00 E= 1.512972D+00 MO Center= -2.6D-01, 3.3D-02, -2.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.702102 4 C s 252 10.736071 10 C s 223 -8.317247 9 C s 165 -8.229081 7 C s 126 -8.100497 5 C s 194 7.630001 8 C s 281 -6.849177 11 C s 253 -6.235264 10 C px 127 -6.103670 5 C px 225 5.570854 9 C py Vector 270 Occ=0.000000D+00 E= 1.517063D+00 MO Center= 1.6D-01, -2.7D-01, -4.6D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 16.044578 10 C s 194 14.906433 8 C s 281 -13.619897 11 C s 223 -12.148253 9 C s 169 -11.165321 7 C s 126 -8.831830 5 C s 430 -8.533050 16 N s 97 8.024353 4 C s 165 -7.249217 7 C s 130 5.723005 5 C s Vector 271 Occ=0.000000D+00 E= 1.528573D+00 MO Center= -6.9D-02, 7.8D-01, 1.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 25.046849 9 C s 252 -16.908961 10 C s 281 9.877043 11 C s 43 -7.632479 2 N s 253 7.446483 10 C px 401 -7.117403 15 O s 546 6.918339 23 H s 488 -6.510363 18 O s 97 -6.073426 4 C s 194 -6.019287 8 C s Vector 272 Occ=0.000000D+00 E= 1.534284D+00 MO Center= -1.8D-02, -2.6D-01, -5.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.767783 5 C s 459 6.670630 17 O s 252 -6.303079 10 C s 432 -5.139270 16 N py 314 4.742143 12 N s 98 4.541581 4 C px 97 4.224697 4 C s 282 4.198908 11 C px 200 3.735823 8 C py 128 -3.674957 5 C py Vector 273 Occ=0.000000D+00 E= 1.544054D+00 MO Center= -4.6D-01, 5.3D-01, -7.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 20.681135 5 C s 195 10.027076 8 C px 252 -8.142464 10 C s 224 7.760382 9 C px 99 -6.055037 4 C py 98 5.838385 4 C px 197 5.842178 8 C pz 196 5.756010 8 C py 97 -5.483342 4 C s 14 -4.801178 1 O s Vector 274 Occ=0.000000D+00 E= 1.548700D+00 MO Center= -8.2D-02, -2.1D-01, -5.7D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.244476 5 C s 97 -15.252765 4 C s 252 -14.551068 10 C s 281 12.029896 11 C s 169 -9.192575 7 C s 430 -7.754351 16 N s 196 6.282576 8 C py 488 6.102482 18 O s 283 5.908955 11 C py 484 -5.320678 18 O s Vector 275 Occ=0.000000D+00 E= 1.581359D+00 MO Center= 3.4D-02, -4.4D-02, -1.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 16.662382 8 C s 281 16.519822 11 C s 430 -9.031039 16 N s 223 -7.880619 9 C s 97 -7.471860 4 C s 254 7.251422 10 C py 283 6.058103 11 C py 252 -6.011847 10 C s 165 -5.286236 7 C s 169 -4.664635 7 C s Vector 276 Occ=0.000000D+00 E= 1.587134D+00 MO Center= -9.1D-01, 2.1D-01, -5.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 25.935229 5 C s 97 -13.915923 4 C s 99 -9.682446 4 C py 129 8.410149 5 C pz 195 7.206755 8 C px 165 6.771340 7 C s 281 6.702336 11 C s 223 -6.109418 9 C s 196 5.813003 8 C py 283 5.509084 11 C py Vector 277 Occ=0.000000D+00 E= 1.601352D+00 MO Center= -2.6D-01, -4.9D-01, -4.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 23.559445 11 C s 252 -16.163994 10 C s 97 -15.989286 4 C s 194 -11.329431 8 C s 126 9.031397 5 C s 223 8.648074 9 C s 283 6.161068 11 C py 224 -5.221610 9 C px 99 -5.109819 4 C py 253 4.732900 10 C px Vector 278 Occ=0.000000D+00 E= 1.605493D+00 MO Center= -5.4D-01, 1.9D-01, -5.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 24.233580 9 C s 194 -20.578139 8 C s 126 18.269011 5 C s 252 -17.936367 10 C s 169 -14.427378 7 C s 43 -10.302836 2 N s 225 -9.706239 9 C py 130 8.266032 5 C s 397 7.355585 15 O s 165 -7.066680 7 C s Vector 279 Occ=0.000000D+00 E= 1.607599D+00 MO Center= -2.3D-01, 2.9D-01, -1.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 13.662701 8 C s 223 -11.231287 9 C s 169 -10.270775 7 C s 126 -9.756278 5 C s 165 -9.386007 7 C s 281 7.109637 11 C s 98 -5.805037 4 C px 99 5.814007 4 C py 224 5.832474 9 C px 195 5.692429 8 C px Vector 280 Occ=0.000000D+00 E= 1.621080D+00 MO Center= -5.4D-01, 1.2D-01, -3.9D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.129636 11 C s 126 10.596026 5 C s 223 -10.431985 9 C s 254 8.448905 10 C py 252 -7.398664 10 C s 283 5.727477 11 C py 99 -5.628432 4 C py 128 5.559484 5 C py 97 -5.273146 4 C s 194 -5.295157 8 C s Vector 281 Occ=0.000000D+00 E= 1.630660D+00 MO Center= -1.5D-01, 4.9D-01, -3.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.666689 9 C s 281 8.232939 11 C s 169 -7.731064 7 C s 195 -7.696951 8 C px 165 -7.059774 7 C s 194 -7.006436 8 C s 224 -6.588360 9 C px 97 -5.417537 4 C s 459 4.897063 17 O s 126 -4.174273 5 C s Vector 282 Occ=0.000000D+00 E= 1.641746D+00 MO Center= -2.3D-01, 1.7D-01, -3.3D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 19.724009 5 C s 196 7.959604 8 C py 430 -7.048526 16 N s 169 -6.553452 7 C s 426 -6.289928 16 N s 252 -5.698726 10 C s 130 5.043808 5 C s 127 4.856415 5 C px 165 -4.804716 7 C s 99 -4.748000 4 C py Vector 283 Occ=0.000000D+00 E= 1.650870D+00 MO Center= -3.1D-01, -6.6D-01, -4.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.143411 4 C s 281 -4.923597 11 C s 98 4.726734 4 C px 282 4.705226 11 C px 195 -3.862305 8 C px 43 -3.836104 2 N s 126 3.361303 5 C s 223 3.297891 9 C s 224 -3.098594 9 C px 254 2.870576 10 C py Vector 284 Occ=0.000000D+00 E= 1.654433D+00 MO Center= 8.6D-01, 7.5D-02, 1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.225231 4 C s 281 5.739173 11 C s 254 4.859066 10 C py 129 -4.796853 5 C pz 126 -3.924377 5 C s 165 -3.942029 7 C s 223 -3.938704 9 C s 224 -3.563221 9 C px 128 3.454441 5 C py 196 -3.454614 8 C py Vector 285 Occ=0.000000D+00 E= 1.664576D+00 MO Center= -5.4D-01, -4.5D-01, -6.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 18.212785 5 C s 194 -10.969565 8 C s 169 10.630982 7 C s 252 -8.928080 10 C s 196 7.617826 8 C py 223 7.360848 9 C s 130 -5.875731 5 C s 225 -5.824023 9 C py 122 -4.989779 5 C s 165 4.424822 7 C s Vector 286 Occ=0.000000D+00 E= 1.681614D+00 MO Center= -2.6D-02, 3.6D-01, -3.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.536400 11 C s 165 6.558261 7 C s 169 6.495709 7 C s 97 -6.126879 4 C s 252 -4.564091 10 C s 43 4.445301 2 N s 129 3.591594 5 C pz 130 -3.540512 5 C s 223 2.807156 9 C s 195 2.722635 8 C px Vector 287 Occ=0.000000D+00 E= 1.686799D+00 MO Center= -2.0D-01, -3.5D-01, -7.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.357755 7 C s 430 -4.975370 16 N s 169 4.433271 7 C s 281 -4.317962 11 C s 126 -4.040722 5 C s 194 4.049538 8 C s 43 -3.731097 2 N s 254 -3.693713 10 C py 39 3.071030 2 N s 516 -2.661510 20 H s Vector 288 Occ=0.000000D+00 E= 1.689488D+00 MO Center= -9.0D-02, -4.3D-01, -1.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.309631 5 C s 97 -6.567324 4 C s 39 5.912060 2 N s 426 -5.637100 16 N s 194 -5.472891 8 C s 430 5.214473 16 N s 223 4.958156 9 C s 43 4.882032 2 N s 98 4.404797 4 C px 196 4.086059 8 C py Vector 289 Occ=0.000000D+00 E= 1.715681D+00 MO Center= -1.0D+00, -4.5D-02, -5.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 13.844917 8 C s 281 -12.403219 11 C s 223 -10.982517 9 C s 126 10.187564 5 C s 252 7.329804 10 C s 97 6.818802 4 C s 98 5.457405 4 C px 224 4.475549 9 C px 195 4.166597 8 C px 165 -4.016308 7 C s Vector 290 Occ=0.000000D+00 E= 1.728578D+00 MO Center= 1.4D-01, -5.9D-01, -1.5D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.675439 5 C s 194 -6.510465 8 C s 97 -4.520429 4 C s 169 -4.304896 7 C s 426 4.112240 16 N s 287 4.036743 11 C py 310 -3.889328 12 N s 536 3.645508 22 H s 98 3.422765 4 C px 283 3.380752 11 C py Vector 291 Occ=0.000000D+00 E= 1.734637D+00 MO Center= -1.8D-01, -3.2D-01, -5.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.355136 9 C s 225 -8.305630 9 C py 310 -7.694806 12 N s 97 7.616051 4 C s 126 -7.545833 5 C s 253 7.469833 10 C px 426 -7.496569 16 N s 195 -6.822737 8 C px 43 -6.430372 2 N s 397 5.939564 15 O s Vector 292 Occ=0.000000D+00 E= 1.755005D+00 MO Center= -7.5D-03, -1.4D-01, 8.1D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.315574 5 C s 281 7.391570 11 C s 223 7.353836 9 C s 194 -6.138638 8 C s 310 -5.651065 12 N s 99 5.105034 4 C py 430 -4.663429 16 N s 253 4.617232 10 C px 39 3.976542 2 N s 165 -3.712847 7 C s Vector 293 Occ=0.000000D+00 E= 1.764652D+00 MO Center= -3.5D-01, -5.6D-01, -2.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.395914 9 C s 252 -13.811316 10 C s 194 -10.148572 8 C s 225 -9.796362 9 C py 253 8.131402 10 C px 39 6.798817 2 N s 126 6.737573 5 C s 196 6.731202 8 C py 397 6.674184 15 O s 97 -6.353745 4 C s Vector 294 Occ=0.000000D+00 E= 1.777036D+00 MO Center= -6.5D-01, -2.2D-01, -7.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 8.915723 8 C py 225 -8.779663 9 C py 126 6.708638 5 C s 223 5.859025 9 C s 254 -5.716701 10 C py 252 -5.291749 10 C s 194 -5.021455 8 C s 97 4.994323 4 C s 169 -4.704779 7 C s 397 4.397804 15 O s Vector 295 Occ=0.000000D+00 E= 1.800851D+00 MO Center= 5.0D-01, 1.9D-01, 1.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -9.238373 11 C s 97 8.840102 4 C s 169 -6.095530 7 C s 282 5.735215 11 C px 223 -5.673635 9 C s 98 5.305213 4 C px 194 4.544555 8 C s 43 -4.465388 2 N s 253 -4.212568 10 C px 310 3.978662 12 N s Vector 296 Occ=0.000000D+00 E= 1.807632D+00 MO Center= -2.1D-01, -4.4D-02, -1.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 23.063914 5 C s 97 -9.115712 4 C s 122 -7.583960 5 C s 127 6.220458 5 C px 140 -5.533538 5 C dxx 310 -5.376742 12 N s 39 -5.143232 2 N s 99 -4.912998 4 C py 145 -4.287216 5 C dzz 281 4.053088 11 C s Vector 297 Occ=0.000000D+00 E= 1.821366D+00 MO Center= -7.9D-01, -4.1D-01, -6.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.728207 11 C s 223 6.051945 9 C s 131 -4.708842 5 C px 195 -4.498114 8 C px 126 -4.319851 5 C s 253 4.152700 10 C px 310 -4.046422 12 N s 224 -3.780705 9 C px 98 -3.162072 4 C px 314 -2.591909 12 N s Vector 298 Occ=0.000000D+00 E= 1.824518D+00 MO Center= 7.4D-01, 2.8D-01, 1.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -9.092385 11 C s 224 8.660205 9 C px 254 -7.028054 10 C py 195 6.529881 8 C px 310 6.196437 12 N s 196 5.499910 8 C py 253 -5.379356 10 C px 194 5.150365 8 C s 430 -4.903020 16 N s 283 -4.746267 11 C py Vector 299 Occ=0.000000D+00 E= 1.834891D+00 MO Center= -2.1D-02, 1.4D-01, -7.8D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.944150 9 C s 252 -6.726960 10 C s 426 -5.706684 16 N s 97 -5.622157 4 C s 225 -5.021985 9 C py 196 4.377708 8 C py 195 -4.051707 8 C px 126 -3.559562 5 C s 397 3.360337 15 O s 144 -3.247675 5 C dyz Vector 300 Occ=0.000000D+00 E= 1.859005D+00 MO Center= -9.0D-01, -1.8D-01, -9.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 15.091856 7 C s 126 -13.099231 5 C s 161 -6.905565 7 C s 122 5.616753 5 C s 223 5.572281 9 C s 182 -4.920200 7 C dyy 179 -4.578790 7 C dxx 143 4.422107 5 C dyy 140 4.322497 5 C dxx 129 4.188557 5 C pz Vector 301 Occ=0.000000D+00 E= 1.865061D+00 MO Center= 9.0D-02, 1.7D-01, 4.9D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.757997 5 C s 426 -5.167560 16 N s 252 4.717892 10 C s 122 -3.039279 5 C s 311 3.053260 12 N px 169 2.591165 7 C s 200 2.552949 8 C py 133 2.436229 5 C pz 196 2.399987 8 C py 223 2.357335 9 C s Vector 302 Occ=0.000000D+00 E= 1.892479D+00 MO Center= -1.2D-01, 2.2D-01, -9.3D-04, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.179811 9 C s 126 5.995628 5 C s 195 -5.170351 8 C px 281 5.009363 11 C s 196 4.696500 8 C py 225 -4.539325 9 C py 426 -4.549974 16 N s 253 4.209761 10 C px 310 -4.135064 12 N s 397 4.139610 15 O s Vector 303 Occ=0.000000D+00 E= 1.915815D+00 MO Center= -4.4D-01, -4.0D-01, -3.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.590793 5 C s 194 -7.349841 8 C s 165 -6.854386 7 C s 223 6.800295 9 C s 252 -4.811872 10 C s 253 4.783164 10 C px 161 4.301419 7 C s 281 3.693979 11 C s 225 -3.670670 9 C py 133 -3.598815 5 C pz Vector 304 Occ=0.000000D+00 E= 1.947830D+00 MO Center= 5.8D-02, -8.3D-01, -1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.249715 5 C s 194 -11.204949 8 C s 310 -10.432966 12 N s 253 8.284723 10 C px 223 6.941011 9 C s 97 -6.461651 4 C s 99 5.217930 4 C py 165 -4.958085 7 C s 311 4.877180 12 N px 39 4.821104 2 N s Vector 305 Occ=0.000000D+00 E= 1.950337D+00 MO Center= 1.9D+00, -2.9D-01, 5.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.600779 11 C s 252 -7.579961 10 C s 253 7.331762 10 C px 97 -5.732752 4 C s 312 -4.492387 12 N py 194 -4.439905 8 C s 225 -4.424908 9 C py 39 4.311496 2 N s 223 3.747189 9 C s 254 3.437439 10 C py Vector 306 Occ=0.000000D+00 E= 1.962852D+00 MO Center= 9.1D-01, 5.4D-02, 3.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.423560 5 C s 97 -5.922128 4 C s 311 -3.708751 12 N px 122 -2.984889 5 C s 253 -2.985927 10 C px 165 -2.933896 7 C s 310 -2.871415 12 N s 314 2.644631 12 N s 43 2.526510 2 N s 39 -2.495205 2 N s Vector 307 Occ=0.000000D+00 E= 1.986149D+00 MO Center= -5.4D-01, 3.9D-01, -6.0D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.829764 9 C s 196 9.845911 8 C py 426 -9.803287 16 N s 195 -8.933731 8 C px 252 -7.318247 10 C s 225 -6.378855 9 C py 428 6.098546 16 N py 39 5.072692 2 N s 99 5.012672 4 C py 194 -4.554509 8 C s Vector 308 Occ=0.000000D+00 E= 2.012210D+00 MO Center= -2.1D-01, -8.9D-01, -7.0D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 10.134232 12 N s 126 8.009260 5 C s 281 -6.398340 11 C s 314 -5.950694 12 N s 39 4.827533 2 N s 98 4.714469 4 C px 169 -3.595597 7 C s 165 -3.437447 7 C s 41 3.174778 2 N py 223 2.845804 9 C s Vector 309 Occ=0.000000D+00 E= 2.034552D+00 MO Center= -4.2D-01, -1.0D-01, -8.1D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 16.260412 16 N s 223 -9.032516 9 C s 196 -7.428399 8 C py 39 -6.635334 2 N s 195 6.380931 8 C px 225 5.558008 9 C py 310 5.479484 12 N s 430 -4.958674 16 N s 252 4.363048 10 C s 428 -4.159231 16 N py Vector 310 Occ=0.000000D+00 E= 2.047814D+00 MO Center= -7.3D-01, -1.6D+00, -2.6D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 21.178176 2 N s 43 -10.273732 2 N s 99 7.542768 4 C py 310 -7.470222 12 N s 169 -5.546948 7 C s 97 -5.256102 4 C s 35 -4.492365 2 N s 253 4.315370 10 C px 41 4.109856 2 N py 130 4.124578 5 C s Vector 311 Occ=0.000000D+00 E= 2.049709D+00 MO Center= -4.9D-01, -1.4D-01, -1.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 15.887476 16 N s 310 -10.066946 12 N s 281 -8.591071 11 C s 98 8.490566 4 C px 196 -6.448761 8 C py 430 -4.986135 16 N s 128 -4.791223 5 C py 39 4.515788 2 N s 41 4.375282 2 N py 169 -4.260407 7 C s Vector 312 Occ=0.000000D+00 E= 2.081528D+00 MO Center= -1.1D+00, 1.2D+00, -1.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.410588 9 C s 194 -7.883774 8 C s 426 5.651335 16 N s 195 -5.124033 8 C px 98 -5.008626 4 C px 282 -3.848477 11 C px 128 3.760507 5 C py 99 3.666671 4 C py 126 -3.499235 5 C s 427 3.495957 16 N px Vector 313 Occ=0.000000D+00 E= 2.084440D+00 MO Center= -7.7D-01, 7.6D-02, -3.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 10.271371 5 C py 195 9.597608 8 C px 426 7.952469 16 N s 194 -4.828769 8 C s 197 4.807208 8 C pz 223 -4.623487 9 C s 126 4.351494 5 C s 224 4.271301 9 C px 310 -3.881571 12 N s 97 3.712924 4 C s Vector 314 Occ=0.000000D+00 E= 2.098420D+00 MO Center= 1.3D-01, 1.2D+00, 3.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.875683 11 C s 39 -5.278816 2 N s 426 4.546839 16 N s 98 -4.215604 4 C px 252 -3.689932 10 C s 401 3.559861 15 O s 546 -3.562027 23 H s 99 -3.358638 4 C py 283 3.206899 11 C py 128 3.175257 5 C py Vector 315 Occ=0.000000D+00 E= 2.105177D+00 MO Center= -1.6D-01, 6.7D-02, 3.6D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 15.682954 11 C s 98 -9.253158 4 C px 169 -7.363126 7 C s 224 -6.119520 9 C px 223 6.019352 9 C s 126 -5.823596 5 C s 195 -5.782062 8 C px 253 5.803753 10 C px 252 -4.985650 10 C s 430 -4.857849 16 N s Vector 316 Occ=0.000000D+00 E= 2.126518D+00 MO Center= -2.4D-01, -3.6D-01, -1.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.708950 5 C s 97 -7.298184 4 C s 99 -5.458328 4 C py 39 5.124003 2 N s 128 -4.839163 5 C py 281 4.080438 11 C s 252 -3.996372 10 C s 112 3.739880 4 C dxy 129 3.397887 5 C pz 310 3.270760 12 N s Vector 317 Occ=0.000000D+00 E= 2.141038D+00 MO Center= -1.6D-01, 5.3D-01, 2.5D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.232173 5 C s 196 8.901586 8 C py 281 -7.241887 11 C s 310 6.257601 12 N s 169 5.217942 7 C s 129 4.456485 5 C pz 223 -3.741404 9 C s 225 -3.671032 9 C py 197 3.639565 8 C pz 128 3.472390 5 C py Vector 318 Occ=0.000000D+00 E= 2.149845D+00 MO Center= 5.6D-01, 1.0D+00, 4.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.884550 5 C s 254 4.365103 10 C py 430 3.275389 16 N s 169 3.250216 7 C s 225 3.234548 9 C py 39 -3.206816 2 N s 223 -3.208446 9 C s 130 -2.820353 5 C s 99 -2.652565 4 C py 401 -2.636235 15 O s Vector 319 Occ=0.000000D+00 E= 2.169369D+00 MO Center= 1.0D+00, -8.2D-01, 3.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.592894 7 C s 310 4.398668 12 N s 281 3.715982 11 C s 295 3.432468 11 C dxx 97 -3.408683 4 C s 269 -2.830072 10 C dyy 254 2.740183 10 C py 99 -2.706751 4 C py 297 2.395500 11 C dxz 130 -2.287240 5 C s Vector 320 Occ=0.000000D+00 E= 2.219999D+00 MO Center= 8.2D-01, 1.1D+00, 5.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.720454 9 C s 281 2.681461 11 C s 98 -2.636733 4 C px 252 -2.524173 10 C s 310 -2.451129 12 N s 282 -2.437745 11 C px 254 -2.422598 10 C py 97 -2.409677 4 C s 253 2.082653 10 C px 426 1.979657 16 N s Vector 321 Occ=0.000000D+00 E= 2.224236D+00 MO Center= -8.7D-01, -2.1D+00, -3.5D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.295671 11 C s 223 -5.418508 9 C s 195 3.829991 8 C px 194 3.423256 8 C s 97 -3.390650 4 C s 426 2.584537 16 N s 98 -2.480128 4 C px 196 -2.444929 8 C py 254 2.289237 10 C py 112 2.198221 4 C dxy Vector 322 Occ=0.000000D+00 E= 2.268572D+00 MO Center= 4.3D-01, -1.1D-01, 2.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.418783 11 C s 97 -6.413345 4 C s 39 -4.095830 2 N s 296 4.028860 11 C dxy 535 3.921076 22 H s 254 3.530056 10 C py 283 3.483443 11 C py 98 -3.435752 4 C px 252 -3.364470 10 C s 310 -3.351491 12 N s Vector 323 Occ=0.000000D+00 E= 2.302895D+00 MO Center= -2.7D-03, 8.2D-01, 2.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 15.141628 16 N s 126 -6.142964 5 C s 196 -6.050570 8 C py 535 5.282573 22 H s 223 -4.680159 9 C s 225 4.462970 9 C py 296 4.473070 11 C dxy 401 -4.323890 15 O s 298 -3.713834 11 C dyy 422 -3.553878 16 N s Vector 324 Occ=0.000000D+00 E= 2.329541D+00 MO Center= -1.9D-01, 2.5D-01, 1.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.962390 2 N s 238 -3.647968 9 C dxy 209 -2.480948 8 C dxy 169 -2.429919 7 C s 266 2.365219 10 C dxx 426 -2.182813 16 N s 53 -2.113995 2 N dxx 43 -2.039351 2 N s 546 -2.006631 23 H s 314 1.893994 12 N s Vector 325 Occ=0.000000D+00 E= 2.349927D+00 MO Center= 9.8D-01, 4.5D-01, 5.8D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.069885 12 N s 426 7.013745 16 N s 225 4.841276 9 C py 196 -4.354087 8 C py 401 -3.926825 15 O s 169 -3.093148 7 C s 43 -3.068554 2 N s 535 -3.068766 22 H s 546 2.999451 23 H s 455 -2.737694 17 O s Vector 326 Occ=0.000000D+00 E= 2.366887D+00 MO Center= -3.3D-01, 6.3D-01, 1.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.399736 4 C s 281 -2.177489 11 C s 310 -2.127981 12 N s 535 -2.021519 22 H s 430 1.932756 16 N s 252 1.893983 10 C s 277 1.624110 11 C s 169 1.610447 7 C s 298 1.594415 11 C dyy 324 1.595443 12 N dxx Vector 327 Occ=0.000000D+00 E= 2.382389D+00 MO Center= 1.8D-01, -1.3D+00, 5.0D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 3.410427 22 H s 169 3.200053 7 C s 310 3.184070 12 N s 266 2.631549 10 C dxx 296 2.591880 11 C dxy 426 2.591789 16 N s 298 -2.551492 11 C dyy 281 2.369028 11 C s 372 -2.375590 14 O s 324 -2.359168 12 N dxx Vector 328 Occ=0.000000D+00 E= 2.417418D+00 MO Center= -3.0D-01, 3.8D-01, 7.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.993687 2 N s 223 3.395808 9 C s 254 -2.076088 10 C py 310 2.082350 12 N s 99 2.058210 4 C py 266 2.046999 10 C dxx 209 -1.976648 8 C dxy 238 -1.770910 9 C dxy 241 -1.763995 9 C dyz 324 -1.761143 12 N dxx Vector 329 Occ=0.000000D+00 E= 2.432143D+00 MO Center= 1.3D+00, -5.9D-01, 4.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.541254 2 N s 310 -4.405071 12 N s 223 4.244870 9 C s 426 3.412214 16 N s 314 -3.368991 12 N s 281 3.214569 11 C s 194 -2.920616 8 C s 253 2.677572 10 C px 257 2.623963 10 C px 252 -2.532285 10 C s Vector 330 Occ=0.000000D+00 E= 2.464839D+00 MO Center= -3.8D-01, 1.4D+00, 2.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.339504 9 C s 440 -2.929941 16 N dxx 426 2.768362 16 N s 43 -2.685496 2 N s 455 2.623655 17 O s 209 -2.404270 8 C dxy 211 2.359335 8 C dyy 310 -2.239097 12 N s 238 -2.001462 9 C dxy 443 -1.999095 16 N dyy Vector 331 Occ=0.000000D+00 E= 2.497449D+00 MO Center= 8.7D-01, 4.8D-01, 5.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 10.416197 15 O s 225 -6.301927 9 C py 426 -5.310848 16 N s 310 -5.118620 12 N s 196 4.404066 8 C py 238 -3.906795 9 C dxy 252 -3.548979 10 C s 126 3.378069 5 C s 209 -3.209201 8 C dxy 398 -3.129643 15 O px Vector 332 Occ=0.000000D+00 E= 2.548164D+00 MO Center= 1.1D+00, 9.3D-01, 6.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 12.109999 15 O s 252 -4.734451 10 C s 398 -4.561180 15 O px 545 -4.535700 23 H s 225 -4.052754 9 C py 426 -3.911339 16 N s 267 -3.729048 10 C dxy 430 3.545190 16 N s 240 -3.279872 9 C dyy 219 -2.962458 9 C s Vector 333 Occ=0.000000D+00 E= 2.561077D+00 MO Center= -6.2D-01, 1.1D+00, 6.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.746853 5 C s 455 -4.754689 17 O s 296 4.446457 11 C dxy 99 -4.070514 4 C py 194 -4.033772 8 C s 430 -3.833277 16 N s 39 -3.729921 2 N s 281 3.405494 11 C s 283 3.372036 11 C py 112 3.354575 4 C dxy Vector 334 Occ=0.000000D+00 E= 2.612049D+00 MO Center= 5.0D-01, 1.3D+00, 4.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -5.516389 9 C s 194 5.389509 8 C s 455 5.404934 17 O s 225 5.350679 9 C py 397 -4.803611 15 O s 430 4.052506 16 N s 195 3.988966 8 C px 252 3.785226 10 C s 224 3.521151 9 C px 428 -3.352301 16 N py Vector 335 Occ=0.000000D+00 E= 2.624904D+00 MO Center= 1.9D+00, 4.3D-01, 7.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 4.996525 15 O s 339 -4.666188 13 O s 225 -4.267551 9 C py 368 -4.154367 14 O s 314 -4.001846 12 N s 401 3.543362 15 O s 311 3.524634 12 N px 39 3.026396 2 N s 426 -2.781502 16 N s 310 2.751483 12 N s Vector 336 Occ=0.000000D+00 E= 2.638558D+00 MO Center= -1.1D+00, -7.3D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.700683 2 N s 68 -5.876948 3 O s 169 -5.507597 7 C s 43 -4.810732 2 N s 126 4.139642 5 C s 10 -4.108443 1 O s 455 -3.507116 17 O s 97 -3.217580 4 C s 69 -2.813653 3 O px 130 2.795102 5 C s Vector 337 Occ=0.000000D+00 E= 2.651361D+00 MO Center= 1.2D+00, -4.4D-02, 2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.697899 13 O s 39 4.657249 2 N s 10 -4.240074 1 O s 455 4.069735 17 O s 43 -4.042498 2 N s 430 3.920385 16 N s 312 -3.839474 12 N py 195 3.004571 8 C px 428 -3.009199 16 N py 68 -2.857208 3 O s Vector 338 Occ=0.000000D+00 E= 2.655485D+00 MO Center= 1.2D+00, 1.1D-01, 8.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 6.764155 14 O s 455 4.401614 17 O s 312 4.202378 12 N py 126 4.180843 5 C s 428 -3.192210 16 N py 195 3.164267 8 C px 430 3.089953 16 N s 370 2.864412 14 O py 10 -2.655290 1 O s 313 -2.534544 12 N pz Vector 339 Occ=0.000000D+00 E= 2.676008D+00 MO Center= -1.7D+00, 9.1D-01, -2.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 8.235370 18 O s 223 6.119168 9 C s 195 -6.054933 8 C px 426 -6.028464 16 N s 427 5.383961 16 N px 128 -4.404442 5 C py 68 -4.298553 3 O s 485 4.280909 18 O px 455 -3.664482 17 O s 126 -3.640404 5 C s Vector 340 Occ=0.000000D+00 E= 2.692653D+00 MO Center= -1.2D+00, -2.2D+00, -4.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.807615 1 O s 68 -7.459157 3 O s 40 -7.389378 2 N px 98 6.501174 4 C px 281 -6.078560 11 C s 41 5.015984 2 N py 126 4.982138 5 C s 169 -4.653091 7 C s 12 3.960088 1 O py 484 -3.565108 18 O s Vector 341 Occ=0.000000D+00 E= 2.714247D+00 MO Center= -6.3D-01, 5.7D-01, -3.3D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.423512 8 C s 430 -7.434416 16 N s 126 -5.692137 5 C s 484 -4.760222 18 O s 296 4.215169 11 C dxy 97 4.038547 4 C s 314 3.986750 12 N s 223 -3.740845 9 C s 459 3.645917 17 O s 112 3.458255 4 C dxy Vector 342 Occ=0.000000D+00 E= 2.768151D+00 MO Center= 5.4D-01, 4.0D-01, 3.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.399658 2 N s 267 3.882515 10 C dxy 112 3.303336 4 C dxy 240 3.041334 9 C dyy 219 2.792728 9 C s 325 2.725867 12 N dxy 296 2.608508 11 C dxy 545 -2.494959 23 H s 399 2.469004 15 O py 229 2.456175 9 C py Vector 343 Occ=0.000000D+00 E= 2.773037D+00 MO Center= 1.7D+00, 3.8D-01, 6.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -6.339849 12 N s 223 5.933600 9 C s 281 4.904098 11 C s 97 -4.124941 4 C s 252 -3.878897 10 C s 257 3.841568 10 C px 238 3.545622 9 C dxy 253 3.404947 10 C px 195 -3.329265 8 C px 224 -3.326547 9 C px Vector 344 Occ=0.000000D+00 E= 2.805958D+00 MO Center= 5.2D-01, 5.2D-01, 2.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.522656 16 N s 426 4.257273 16 N s 459 -3.239807 17 O s 238 -3.109490 9 C dxy 196 -3.036725 8 C py 314 -2.726557 12 N s 546 2.528915 23 H s 209 -2.488654 8 C dxy 252 2.385202 10 C s 311 2.378512 12 N px Vector 345 Occ=0.000000D+00 E= 2.817357D+00 MO Center= -8.7D-01, -2.0D+00, -3.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.526244 2 N s 39 5.255594 2 N s 97 -4.292176 4 C s 430 -3.946009 16 N s 223 3.565311 9 C s 72 -3.400686 3 O s 14 -3.121321 1 O s 103 2.895643 4 C py 126 2.725046 5 C s 54 -2.682604 2 N dxy Vector 346 Occ=0.000000D+00 E= 2.898623D+00 MO Center= -5.6D-01, 4.7D-01, -2.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.985055 7 C s 397 5.993279 15 O s 281 -5.112972 11 C s 426 -4.814577 16 N s 43 4.201234 2 N s 39 3.907028 2 N s 225 -3.897994 9 C py 130 -3.452042 5 C s 545 -3.327263 23 H s 72 -3.185973 3 O s Vector 347 Occ=0.000000D+00 E= 2.920840D+00 MO Center= -1.0D+00, 8.0D-01, -6.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.189901 7 C s 126 6.911103 5 C s 133 4.966656 5 C pz 130 -4.901191 5 C s 426 4.687584 16 N s 430 4.603261 16 N s 397 -4.208014 15 O s 43 3.126887 2 N s 102 3.121844 4 C px 199 3.008158 8 C px Vector 348 Occ=0.000000D+00 E= 2.953391D+00 MO Center= -1.9D-01, -9.1D-02, -5.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.814950 5 C s 224 4.650993 9 C px 169 -4.405868 7 C s 195 4.321897 8 C px 430 -4.282932 16 N s 223 -4.202854 9 C s 281 -3.662588 11 C s 199 -3.216762 8 C px 257 -3.143839 10 C px 97 -2.890336 4 C s Vector 349 Occ=0.000000D+00 E= 2.984586D+00 MO Center= -6.1D-01, -1.5D-01, -1.1D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.658629 5 C s 281 -7.816215 11 C s 194 -5.824975 8 C s 98 5.730751 4 C px 169 -4.390175 7 C s 195 4.019618 8 C px 282 3.954920 11 C px 196 3.894335 8 C py 43 -3.724152 2 N s 130 3.515991 5 C s Vector 350 Occ=0.000000D+00 E= 3.023397D+00 MO Center= -3.9D-01, 5.2D-01, -6.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.191831 5 C s 430 -5.595289 16 N s 97 -5.128632 4 C s 99 -3.647117 4 C py 132 3.629716 5 C py 223 -3.219475 9 C s 128 -3.063020 5 C py 169 -2.950079 7 C s 525 2.753848 21 H s 488 2.738914 18 O s Vector 351 Occ=0.000000D+00 E= 3.037765D+00 MO Center= 3.5D-01, 1.3D+00, 2.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 5.061604 23 H s 200 3.101595 8 C py 132 -2.926644 5 C py 223 -2.819612 9 C s 397 -2.486614 15 O s 455 2.466283 17 O s 432 -2.189810 16 N py 126 -2.169342 5 C s 229 -2.165579 9 C py 39 -2.101423 2 N s Vector 352 Occ=0.000000D+00 E= 3.059789D+00 MO Center= -4.0D-02, 1.7D-01, 1.3D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.889147 11 C s 126 4.609213 5 C s 97 -3.365286 4 C s 314 -2.793611 12 N s 310 -2.563696 12 N s 283 2.182604 11 C py 99 -1.883731 4 C py 488 -1.843788 18 O s 14 -1.682989 1 O s 252 -1.631058 10 C s Vector 353 Occ=0.000000D+00 E= 3.073349D+00 MO Center= -2.4D-01, 1.2D-02, -6.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.018577 5 C s 169 -7.430783 7 C s 194 -5.269632 8 C s 281 -3.927794 11 C s 130 3.180939 5 C s 133 -3.168717 5 C pz 122 -3.137420 5 C s 430 -3.046371 16 N s 223 2.713131 9 C s 199 -2.643379 8 C px Vector 354 Occ=0.000000D+00 E= 3.086402D+00 MO Center= 2.2D-01, -2.7D-01, -4.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.210450 7 C s 223 4.694361 9 C s 426 -3.991467 16 N s 43 3.362197 2 N s 252 -3.125626 10 C s 195 -2.967579 8 C px 225 -2.817341 9 C py 130 -2.753356 5 C s 515 2.745622 20 H s 165 -2.505436 7 C s Vector 355 Occ=0.000000D+00 E= 3.141756D+00 MO Center= 5.7D-02, -5.2D-02, -9.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.270103 9 C s 281 4.390452 11 C s 252 -3.660842 10 C s 97 -3.554495 4 C s 253 3.375272 10 C px 14 -3.340277 1 O s 147 2.964502 6 H s 282 -2.496648 11 C px 277 -2.452769 11 C s 535 2.452339 22 H s Vector 356 Occ=0.000000D+00 E= 3.163187D+00 MO Center= -2.8D-01, -1.4D-01, -2.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.345340 4 C s 194 2.231116 8 C s 147 -2.012727 6 H s 459 1.848644 17 O s 281 -1.717119 11 C s 128 -1.684534 5 C py 431 -1.658698 16 N px 397 1.605315 15 O s 223 1.585972 9 C s 535 -1.553395 22 H s Vector 357 Occ=0.000000D+00 E= 3.189406D+00 MO Center= -1.5D-02, -2.3D-01, -4.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.857858 11 C s 252 -3.560455 10 C s 97 -3.344804 4 C s 515 -2.593017 20 H s 283 2.536758 11 C py 165 2.009410 7 C s 372 -1.790952 14 O s 194 -1.748117 8 C s 535 1.726616 22 H s 72 1.713625 3 O s Vector 358 Occ=0.000000D+00 E= 3.209013D+00 MO Center= -4.6D-01, -1.3D-01, -4.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.606422 5 C s 97 -9.184769 4 C s 194 -8.198340 8 C s 281 6.064076 11 C s 252 -4.684873 10 C s 165 4.157282 7 C s 283 3.419905 11 C py 99 -3.319683 4 C py 14 -3.197682 1 O s 196 3.206173 8 C py Vector 359 Occ=0.000000D+00 E= 3.295925D+00 MO Center= -9.9D-01, 2.4D-01, -9.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.307980 16 N s 281 -4.243900 11 C s 455 3.658911 17 O s 252 3.417193 10 C s 459 -3.107278 17 O s 169 3.063238 7 C s 194 2.890376 8 C s 488 -2.863382 18 O s 199 2.803510 8 C px 223 -2.782811 9 C s Vector 360 Occ=0.000000D+00 E= 3.302424D+00 MO Center= -6.5D-01, -3.1D-01, -8.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.120574 2 N s 72 -3.852037 3 O s 97 3.677561 4 C s 430 -3.656509 16 N s 223 -2.829575 9 C s 10 2.678018 1 O s 459 2.519021 17 O s 68 2.405064 3 O s 103 2.388239 4 C py 14 -2.223460 1 O s Vector 361 Occ=0.000000D+00 E= 3.309790D+00 MO Center= 3.0D-01, -3.4D-01, -4.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.657108 12 N s 126 4.804580 5 C s 372 -4.035545 14 O s 165 -3.699880 7 C s 397 2.873263 15 O s 368 2.765182 14 O s 339 2.689783 13 O s 515 2.554787 20 H s 343 -2.316110 13 O s 147 -2.157697 6 H s Vector 362 Occ=0.000000D+00 E= 3.332598D+00 MO Center= 1.0D+00, -1.4D-01, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.027679 12 N s 343 -8.594321 13 O s 43 -7.408360 2 N s 126 -6.577304 5 C s 339 6.347757 13 O s 430 -5.671753 16 N s 14 5.286201 1 O s 257 -4.808494 10 C px 10 -4.758621 1 O s 455 -3.096141 17 O s Vector 363 Occ=0.000000D+00 E= 3.349141D+00 MO Center= -6.3D-01, 3.5D-01, -6.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.651872 16 N s 455 4.901678 17 O s 459 -4.922486 17 O s 372 -4.523329 14 O s 43 -4.264135 2 N s 368 4.084792 14 O s 126 3.198178 5 C s 488 -2.884121 18 O s 72 2.717120 3 O s 68 -2.488319 3 O s Vector 364 Occ=0.000000D+00 E= 3.362985D+00 MO Center= 9.6D-01, 3.0D-01, 2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 9.344216 13 O s 372 -8.519406 14 O s 339 -7.109478 13 O s 430 -7.006629 16 N s 459 6.842156 17 O s 43 -6.214230 2 N s 455 -6.215011 17 O s 316 -6.147273 12 N py 368 6.149507 14 O s 72 3.436701 3 O s Vector 365 Occ=0.000000D+00 E= 3.376857D+00 MO Center= 7.8D-01, -2.7D-01, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 8.942577 14 O s 368 -7.194736 14 O s 459 6.675498 17 O s 343 -6.229836 13 O s 126 5.163769 5 C s 455 -5.154953 17 O s 43 -5.127980 2 N s 316 4.992880 12 N py 339 4.600092 13 O s 281 4.465714 11 C s Vector 366 Occ=0.000000D+00 E= 3.391970D+00 MO Center= -1.2D+00, -2.2D+00, -5.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 14.745372 3 O s 14 -12.596586 1 O s 68 -10.414564 3 O s 44 9.728380 2 N px 10 8.400139 1 O s 45 -4.831616 2 N py 46 4.323269 2 N pz 286 4.246292 11 C px 484 4.025795 18 O s 343 -3.924829 13 O s Vector 367 Occ=0.000000D+00 E= 3.395317D+00 MO Center= -1.1D+00, 1.3D+00, -1.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 13.060811 18 O s 484 -9.702232 18 O s 459 -6.635541 17 O s 431 6.401390 16 N px 430 -5.585308 16 N s 397 -4.483043 15 O s 455 3.728520 17 O s 169 3.419691 7 C s 432 3.390695 16 N py 433 3.319398 16 N pz Vector 368 Occ=0.000000D+00 E= 3.408456D+00 MO Center= 4.0D-01, -2.5D-01, 4.8D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.039514 5 C s 72 4.445403 3 O s 281 4.380765 11 C s 484 -4.389864 18 O s 343 4.251553 13 O s 314 -4.157448 12 N s 488 3.932347 18 O s 43 -3.650837 2 N s 397 3.620410 15 O s 68 -3.586234 3 O s Vector 369 Occ=0.000000D+00 E= 3.422307D+00 MO Center= -4.3D-01, 2.7D-01, -1.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 10.772755 17 O s 455 -7.478141 17 O s 488 -6.804262 18 O s 397 -5.530311 15 O s 432 -4.991223 16 N py 72 -4.945468 3 O s 252 4.860078 10 C s 431 -4.792874 16 N px 430 -4.528133 16 N s 68 4.338030 3 O s Vector 370 Occ=0.000000D+00 E= 3.440184D+00 MO Center= 2.6D-01, -8.6D-01, 1.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.280463 1 O s 281 6.863627 11 C s 43 -6.573694 2 N s 10 -5.754814 1 O s 126 5.747398 5 C s 314 -4.230293 12 N s 223 3.746276 9 C s 97 -3.620976 4 C s 103 -3.595977 4 C py 372 3.384032 14 O s Vector 371 Occ=0.000000D+00 E= 3.442105D+00 MO Center= 3.2D-01, 5.5D-01, 5.3D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.563534 5 C s 223 -4.388001 9 C s 339 3.141982 13 O s 459 -3.147989 17 O s 314 3.107347 12 N s 132 2.683404 5 C py 225 2.630499 9 C py 343 -2.610950 13 O s 397 -2.535787 15 O s 43 -2.510665 2 N s Vector 372 Occ=0.000000D+00 E= 3.465572D+00 MO Center= 2.4D-01, -4.0D-01, 4.1D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.287524 5 C s 252 -6.643471 10 C s 196 5.897358 8 C py 194 -5.159002 8 C s 484 -5.010185 18 O s 397 4.778092 15 O s 97 -4.545323 4 C s 225 -3.848907 9 C py 488 3.821766 18 O s 128 2.816307 5 C py Vector 373 Occ=0.000000D+00 E= 3.476498D+00 MO Center= 3.4D-01, 1.7D-01, 6.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 -9.347947 15 O s 194 8.535951 8 C s 281 -5.421450 11 C s 225 4.892198 9 C py 223 -4.397093 9 C s 430 -4.381798 16 N s 252 4.275773 10 C s 224 4.037475 9 C px 165 -3.726274 7 C s 459 3.564543 17 O s Vector 374 Occ=0.000000D+00 E= 3.503680D+00 MO Center= -6.5D-02, 8.0D-02, -2.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.941967 4 C s 223 -4.613045 9 C s 397 -4.484912 15 O s 252 4.449254 10 C s 281 -4.333285 11 C s 224 4.144100 9 C px 99 3.644177 4 C py 283 -3.526984 11 C py 254 -3.436737 10 C py 253 -3.219706 10 C px Vector 375 Occ=0.000000D+00 E= 3.507736D+00 MO Center= -3.8D-01, -3.6D-01, -3.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.392172 16 N s 281 6.104348 11 C s 97 -4.595256 4 C s 488 -3.888661 18 O s 252 -3.623362 10 C s 283 3.232604 11 C py 484 3.156348 18 O s 372 3.118531 14 O s 426 2.869704 16 N s 199 2.767574 8 C px Vector 376 Occ=0.000000D+00 E= 3.549075D+00 MO Center= -1.9D-01, -1.0D-01, -4.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.937457 5 C s 169 -7.628774 7 C s 223 -7.438436 9 C s 165 -7.348308 7 C s 43 -5.381382 2 N s 130 4.197566 5 C s 281 -3.425581 11 C s 97 3.110197 4 C s 194 2.850598 8 C s 102 -2.835085 4 C px Vector 377 Occ=0.000000D+00 E= 3.555434D+00 MO Center= -2.7D-01, 2.3D-01, -2.8D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.054654 5 C s 281 -4.998103 11 C s 43 4.335519 2 N s 397 3.240425 15 O s 314 2.545090 12 N s 225 -2.464923 9 C py 196 2.360062 8 C py 368 2.198968 14 O s 223 1.936627 9 C s 169 -1.884868 7 C s Vector 378 Occ=0.000000D+00 E= 3.585690D+00 MO Center= -3.2D-01, -3.2D-02, -8.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.174968 7 C s 165 7.292695 7 C s 126 -6.128277 5 C s 194 3.584058 8 C s 168 3.542843 7 C pz 130 -3.493634 5 C s 97 3.236679 4 C s 129 3.208863 5 C pz 133 2.981184 5 C pz 223 -2.808287 9 C s Vector 379 Occ=0.000000D+00 E= 3.597998D+00 MO Center= 1.1D-01, -4.1D-01, -1.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.777304 5 C s 252 -12.075314 10 C s 97 -8.036664 4 C s 169 -7.595451 7 C s 281 6.265399 11 C s 283 6.016611 11 C py 99 -5.220485 4 C py 165 -4.361548 7 C s 253 4.091915 10 C px 430 -4.099436 16 N s Vector 380 Occ=0.000000D+00 E= 3.630367D+00 MO Center= 8.8D-02, -2.5D-01, -1.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.204172 5 C s 252 -4.229574 10 C s 43 -3.220015 2 N s 430 -3.218070 16 N s 196 2.877532 8 C py 127 2.779653 5 C px 129 2.330262 5 C pz 223 2.283788 9 C s 459 2.289696 17 O s 169 -2.165523 7 C s Vector 381 Occ=0.000000D+00 E= 3.651026D+00 MO Center= 1.3D-01, 5.1D-01, -1.7D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.388046 8 C s 430 -4.124733 16 N s 97 -3.856942 4 C s 128 -3.073868 5 C py 165 3.063085 7 C s 223 2.591898 9 C s 200 2.239014 8 C py 455 -2.196065 17 O s 127 2.097084 5 C px 459 1.886319 17 O s Vector 382 Occ=0.000000D+00 E= 3.661419D+00 MO Center= 5.5D-01, 2.2D-02, 1.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -5.296372 10 C s 126 5.148480 5 C s 223 -3.408435 9 C s 314 3.364983 12 N s 196 2.979499 8 C py 225 -2.412216 9 C py 339 2.206020 13 O s 343 -2.104468 13 O s 401 1.893876 15 O s 43 -1.861531 2 N s Vector 383 Occ=0.000000D+00 E= 3.670707D+00 MO Center= -2.8D-02, 1.9D-01, -2.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.618740 9 C s 252 -4.576759 10 C s 281 3.653332 11 C s 430 -2.816110 16 N s 14 2.781201 1 O s 195 -2.615503 8 C px 314 -2.309894 12 N s 43 -2.265040 2 N s 10 -2.162843 1 O s 165 -2.073401 7 C s Vector 384 Occ=0.000000D+00 E= 3.678178D+00 MO Center= -2.5D-01, -2.7D-01, -3.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.662047 5 C s 98 3.322083 4 C px 252 -2.849109 10 C s 129 2.529944 5 C pz 283 2.380152 11 C py 426 2.364459 16 N s 99 -2.258507 4 C py 165 2.253960 7 C s 253 2.056571 10 C px 525 -1.982091 21 H s Vector 385 Occ=0.000000D+00 E= 3.688948D+00 MO Center= -2.7D-01, 1.1D-01, -6.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.813423 5 C s 252 -3.979047 10 C s 127 3.688060 5 C px 194 -3.253823 8 C s 97 -3.210044 4 C s 99 -2.983425 4 C py 281 2.855330 11 C s 39 -2.631092 2 N s 223 2.602494 9 C s 253 2.386133 10 C px Vector 386 Occ=0.000000D+00 E= 3.706416D+00 MO Center= -2.9D-01, 4.9D-03, -5.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 6.812241 7 C s 169 5.698859 7 C s 97 -4.336364 4 C s 314 -4.209193 12 N s 196 3.362588 8 C py 129 3.257718 5 C pz 130 -2.924497 5 C s 225 -2.897680 9 C py 43 2.801473 2 N s 194 -2.770661 8 C s Vector 387 Occ=0.000000D+00 E= 3.717838D+00 MO Center= -5.3D-01, -1.6D-01, -6.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 4.895626 7 C s 97 -3.702726 4 C s 169 3.657911 7 C s 426 3.467476 16 N s 129 2.727832 5 C pz 430 2.571056 16 N s 535 2.482298 22 H s 194 -2.385560 8 C s 195 2.344896 8 C px 397 -2.338400 15 O s Vector 388 Occ=0.000000D+00 E= 3.727383D+00 MO Center= 1.2D-01, 6.7D-02, -3.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.361341 8 C s 126 -5.440626 5 C s 430 -3.863180 16 N s 252 3.261819 10 C s 97 2.708323 4 C s 223 -2.303382 9 C s 127 -2.250714 5 C px 253 -2.247161 10 C px 99 1.967844 4 C py 310 1.939819 12 N s Vector 389 Occ=0.000000D+00 E= 3.738461D+00 MO Center= 4.1D-02, -1.9D-01, -4.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -4.516342 10 C s 223 4.416589 9 C s 169 -3.267575 7 C s 97 -3.228366 4 C s 225 -2.711837 9 C py 253 2.660799 10 C px 254 -2.327004 10 C py 282 -2.303026 11 C px 515 2.285237 20 H s 147 -2.180208 6 H s Vector 390 Occ=0.000000D+00 E= 3.773554D+00 MO Center= -3.5D-01, -1.6D-01, -5.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.156871 10 C s 283 -2.932121 11 C py 254 -2.692885 10 C py 282 -2.431407 11 C px 14 -2.051031 1 O s 98 -1.876610 4 C px 99 1.642506 4 C py 196 1.589587 8 C py 431 -1.584205 16 N px 112 1.563833 4 C dxy Vector 391 Occ=0.000000D+00 E= 3.785653D+00 MO Center= -9.0D-01, -2.4D-02, -1.4D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 3.243460 5 C px 223 -2.790963 9 C s 166 -2.699146 7 C px 430 2.530293 16 N s 43 2.462133 2 N s 488 -2.277737 18 O s 515 1.851180 20 H s 147 1.788033 6 H s 72 -1.695831 3 O s 148 1.686954 6 H s Vector 392 Occ=0.000000D+00 E= 3.796221D+00 MO Center= -6.9D-01, -3.6D-01, -1.3D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 4.281068 5 C py 223 -2.956825 9 C s 167 -2.263123 7 C py 180 2.099360 7 C dxy 200 -1.913591 8 C py 97 1.735044 4 C s 165 -1.583160 7 C s 98 -1.570303 4 C px 195 1.561578 8 C px 99 1.302198 4 C py Vector 393 Occ=0.000000D+00 E= 3.812195D+00 MO Center= -3.7D-02, -4.3D-01, -1.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.943419 9 C s 252 -6.194567 10 C s 126 4.428500 5 C s 194 -4.381099 8 C s 98 3.582820 4 C px 97 3.466306 4 C s 253 3.394464 10 C px 283 3.157483 11 C py 43 -2.963553 2 N s 225 -2.826848 9 C py Vector 394 Occ=0.000000D+00 E= 3.817090D+00 MO Center= -2.6D-01, 2.5D-01, -1.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -6.137722 9 C s 195 5.759036 8 C px 281 4.294596 11 C s 194 4.064068 8 C s 98 -4.018759 4 C px 224 3.337670 9 C px 97 -2.850827 4 C s 282 -2.692711 11 C px 197 2.567974 8 C pz 128 2.507258 5 C py Vector 395 Occ=0.000000D+00 E= 3.835633D+00 MO Center= -5.9D-01, -7.8D-02, -6.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 6.720711 5 C py 97 4.985295 4 C s 194 -4.278086 8 C s 196 4.225332 8 C py 99 3.358113 4 C py 98 -2.819814 4 C px 225 -2.583712 9 C py 126 -2.381695 5 C s 141 2.196611 5 C dxy 430 2.193027 16 N s Vector 396 Occ=0.000000D+00 E= 3.861581D+00 MO Center= -5.8D-01, -4.4D-01, -5.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.443937 4 C s 126 -3.934623 5 C s 535 -2.842996 22 H s 99 2.420620 4 C py 525 2.341108 21 H s 128 2.061567 5 C py 225 2.002964 9 C py 281 -1.992653 11 C s 129 -1.839969 5 C pz 277 1.842765 11 C s Vector 397 Occ=0.000000D+00 E= 3.869483D+00 MO Center= -3.8D-01, -4.5D-02, -5.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.298115 11 C s 194 2.704951 8 C s 126 -2.532656 5 C s 505 2.443491 19 H s 99 2.411616 4 C py 128 2.171824 5 C py 254 2.103479 10 C py 459 1.969399 17 O s 141 1.949456 5 C dxy 183 -1.894772 7 C dyz Vector 398 Occ=0.000000D+00 E= 3.893397D+00 MO Center= -3.8D-01, 2.7D-01, -2.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.398333 10 C s 126 -6.625527 5 C s 223 -5.504769 9 C s 194 5.008368 8 C s 225 4.652620 9 C py 397 -3.536026 15 O s 196 -3.184087 8 C py 281 -2.681117 11 C s 122 2.535309 5 C s 430 2.495505 16 N s Vector 399 Occ=0.000000D+00 E= 3.913621D+00 MO Center= -6.5D-01, -1.1D-02, -3.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.403687 5 C s 169 -10.299759 7 C s 97 -9.404904 4 C s 194 -7.563451 8 C s 130 5.304479 5 C s 133 -4.894280 5 C pz 99 -2.963496 4 C py 397 -2.855268 15 O s 129 2.821933 5 C pz 426 2.827658 16 N s Vector 400 Occ=0.000000D+00 E= 3.920113D+00 MO Center= -2.7D-01, 6.7D-02, -1.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.103070 9 C s 194 -5.149290 8 C s 169 -5.093767 7 C s 225 -3.766379 9 C py 397 3.039229 15 O s 133 -2.769215 5 C pz 253 2.731563 10 C px 126 2.376664 5 C s 147 -2.070964 6 H s 252 -2.070111 10 C s Vector 401 Occ=0.000000D+00 E= 3.941119D+00 MO Center= -7.2D-01, 4.0D-01, -1.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.656320 9 C s 195 -2.612967 8 C px 426 -1.933392 16 N s 200 -1.908939 8 C py 194 -1.857235 8 C s 201 1.838224 8 C pz 43 -1.675938 2 N s 252 -1.607327 10 C s 98 1.589507 4 C px 104 -1.585083 4 C pz Vector 402 Occ=0.000000D+00 E= 3.976697D+00 MO Center= 1.2D-01, 2.1D+00, 4.5D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 2.705089 8 C s 126 -2.196171 5 C s 223 -1.829586 9 C s 252 1.834012 10 C s 122 1.401395 5 C s 169 1.336881 7 C s 165 1.300951 7 C s 128 -1.261057 5 C py 257 1.225432 10 C px 98 1.176816 4 C px Vector 403 Occ=0.000000D+00 E= 3.988005D+00 MO Center= -5.8D-01, -4.4D-01, -4.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.929864 5 C s 194 -9.967378 8 C s 97 -9.890400 4 C s 223 9.027547 9 C s 252 -8.228361 10 C s 169 -6.687941 7 C s 281 5.846230 11 C s 225 -4.427716 9 C py 133 -3.565740 5 C pz 130 3.448043 5 C s Vector 404 Occ=0.000000D+00 E= 3.997491D+00 MO Center= -5.9D-01, 1.2D-01, -5.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.499094 9 C s 122 2.066520 5 C s 238 -2.028458 9 C dxy 131 1.823754 5 C px 194 -1.810448 8 C s 145 1.691689 5 C dzz 212 -1.666572 8 C dyz 269 -1.652529 10 C dyy 142 1.625738 5 C dxz 43 -1.613825 2 N s Vector 405 Occ=0.000000D+00 E= 4.011134D+00 MO Center= -1.1D+00, -2.5D-03, -2.3D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.521695 11 C s 132 3.439458 5 C py 97 -2.739147 4 C s 430 -2.676154 16 N s 195 2.529086 8 C px 126 2.432523 5 C s 128 2.269092 5 C py 98 -2.176592 4 C px 426 1.729157 16 N s 252 -1.609818 10 C s Vector 406 Occ=0.000000D+00 E= 4.031092D+00 MO Center= -2.6D-01, 2.4D-01, -4.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.130105 8 C s 126 -4.818035 5 C s 223 -4.768891 9 C s 252 3.942589 10 C s 112 2.855681 4 C dxy 128 -2.864868 5 C py 296 2.547847 11 C dxy 144 -2.406062 5 C dyz 269 -2.194618 10 C dyy 426 -2.027085 16 N s Vector 407 Occ=0.000000D+00 E= 4.054411D+00 MO Center= 8.0D-01, -8.8D-02, 2.5D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 4.707835 9 C py 397 -3.293891 15 O s 254 3.230349 10 C py 112 -2.725807 4 C dxy 267 -2.551163 10 C dxy 283 2.309007 11 C py 169 2.295353 7 C s 196 -2.298184 8 C py 401 -1.989726 15 O s 128 -1.876234 5 C py Vector 408 Occ=0.000000D+00 E= 4.083432D+00 MO Center= -4.0D-01, -1.7D-01, -5.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -3.586916 11 C s 238 -3.531409 9 C dxy 165 3.359704 7 C s 252 3.361162 10 C s 209 -2.643239 8 C dxy 269 -2.471969 10 C dyy 142 -2.150349 5 C dxz 147 -2.101018 6 H s 212 -1.977575 8 C dyz 129 1.823935 5 C pz Vector 409 Occ=0.000000D+00 E= 4.086115D+00 MO Center= -2.7D-01, 7.7D-02, -3.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.003182 11 C s 296 3.125056 11 C dxy 97 -2.677838 4 C s 196 2.679717 8 C py 112 2.484584 4 C dxy 194 -2.493401 8 C s 238 2.487059 9 C dxy 427 -2.166232 16 N px 252 -2.111677 10 C s 484 -1.812073 18 O s Vector 410 Occ=0.000000D+00 E= 4.114586D+00 MO Center= 9.6D-01, -1.6D+00, 3.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 2.406584 7 C s 169 1.830016 7 C s 126 1.641939 5 C s 43 1.529863 2 N s 194 -1.492175 8 C s 130 -1.413886 5 C s 267 1.368854 10 C dxy 97 -1.343713 4 C s 196 1.148829 8 C py 102 1.124960 4 C px Vector 411 Occ=0.000000D+00 E= 4.143407D+00 MO Center= 4.0D-01, 8.1D-02, -1.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.718024 10 C s 169 -3.001179 7 C s 223 -2.972694 9 C s 238 -2.576236 9 C dxy 194 2.425442 8 C s 267 -2.108064 10 C dxy 225 1.913629 9 C py 241 -1.917871 9 C dyz 401 -1.781873 15 O s 196 -1.695544 8 C py Vector 412 Occ=0.000000D+00 E= 4.159452D+00 MO Center= -7.6D-01, -1.9D-02, -9.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.045004 11 C s 97 -3.896991 4 C s 223 -3.895611 9 C s 128 2.365748 5 C py 194 2.347504 8 C s 535 2.156208 22 H s 98 -2.016335 4 C px 169 -1.978579 7 C s 296 1.978081 11 C dxy 144 1.869695 5 C dyz Vector 413 Occ=0.000000D+00 E= 4.177535D+00 MO Center= -4.4D-01, -3.2D-01, -8.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 2.661756 11 C dxy 93 -2.344456 4 C s 194 -2.312475 8 C s 254 2.145669 10 C py 535 2.039117 22 H s 224 -1.941664 9 C px 169 -1.899125 7 C s 128 -1.803781 5 C py 97 1.663739 4 C s 299 1.621240 11 C dyz Vector 414 Occ=0.000000D+00 E= 4.221652D+00 MO Center= -3.1D-01, -2.2D-02, -5.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.466416 5 C s 223 -6.087582 9 C s 195 4.711870 8 C px 224 4.543833 9 C px 194 4.161160 8 C s 277 -3.922292 11 C s 269 3.666581 10 C dyy 93 3.416677 4 C s 97 -3.332109 4 C s 248 3.240140 10 C s Vector 415 Occ=0.000000D+00 E= 4.238574D+00 MO Center= -6.0D-01, -1.5D-01, -1.2D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.320987 8 C s 535 -3.089845 22 H s 296 -2.627595 11 C dxy 126 -2.183507 5 C s 298 2.107588 11 C dyy 112 -1.865739 4 C dxy 127 -1.745213 5 C px 114 -1.607370 4 C dyy 169 1.577729 7 C s 223 -1.536450 9 C s Vector 416 Occ=0.000000D+00 E= 4.250398D+00 MO Center= -1.8D-01, -8.1D-02, -5.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.383628 11 C s 223 8.166882 9 C s 252 -7.958701 10 C s 277 -4.422909 11 C s 97 -3.955052 4 C s 126 -3.902926 5 C s 98 -3.229756 4 C px 269 2.819784 10 C dyy 219 -2.690086 9 C s 282 -2.603938 11 C px Vector 417 Occ=0.000000D+00 E= 4.276831D+00 MO Center= -1.7D-01, -5.2D-02, -7.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.794074 11 C s 296 2.269339 11 C dxy 535 2.226837 22 H s 223 -2.108267 9 C s 209 2.061261 8 C dxy 254 2.067161 10 C py 266 1.913240 10 C dxx 298 -1.898652 11 C dyy 426 -1.476788 16 N s 268 1.433543 10 C dxz Vector 418 Occ=0.000000D+00 E= 4.290300D+00 MO Center= -6.8D-01, -2.3D-01, -1.3D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.535988 10 C s 126 -4.118708 5 C s 97 3.885845 4 C s 535 3.287853 22 H s 196 -3.111210 8 C py 296 2.701585 11 C dxy 128 -2.603038 5 C py 165 -2.515501 7 C s 298 -1.932999 11 C dyy 197 -1.780575 8 C pz Vector 419 Occ=0.000000D+00 E= 4.294809D+00 MO Center= -1.0D+00, 9.7D-02, -1.8D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.798282 7 C s 535 2.637663 22 H s 298 -2.466112 11 C dyy 127 -2.417400 5 C px 194 -2.220919 8 C s 430 2.177416 16 N s 126 2.119257 5 C s 130 -2.100980 5 C s 190 2.013359 8 C s 277 -2.002161 11 C s Vector 420 Occ=0.000000D+00 E= 4.312405D+00 MO Center= -3.4D-01, -8.0D-02, -1.1D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.437063 10 C s 281 -2.462204 11 C s 194 -2.422758 8 C s 169 1.807749 7 C s 97 1.735548 4 C s 209 -1.672045 8 C dxy 535 1.595236 22 H s 99 1.405217 4 C py 248 -1.409817 10 C s 283 -1.392330 11 C py Vector 421 Occ=0.000000D+00 E= 4.341612D+00 MO Center= -2.2D-01, -2.6D-01, -2.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.183662 4 C s 281 -3.637042 11 C s 252 -3.195459 10 C s 223 3.010045 9 C s 194 -2.831322 8 C s 426 2.232184 16 N s 282 1.876087 11 C px 401 -1.768958 15 O s 39 -1.688962 2 N s 248 1.657728 10 C s Vector 422 Occ=0.000000D+00 E= 4.359367D+00 MO Center= -8.1D-01, -1.2D-01, -5.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 9.611126 10 C s 281 -8.099154 11 C s 126 -7.979893 5 C s 194 7.837599 8 C s 97 7.150864 4 C s 223 -6.930060 9 C s 196 -3.693387 8 C py 99 3.588715 4 C py 225 3.546540 9 C py 127 -3.473745 5 C px Vector 423 Occ=0.000000D+00 E= 4.381259D+00 MO Center= 2.3D-01, 7.7D-01, 2.8D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 3.852098 23 H s 254 -3.464657 10 C py 223 2.977668 9 C s 401 -2.739828 15 O s 224 2.565338 9 C px 128 2.263345 5 C py 225 -2.179069 9 C py 282 -2.151619 11 C px 252 -2.051470 10 C s 98 -1.819648 4 C px Vector 424 Occ=0.000000D+00 E= 4.401818D+00 MO Center= -2.8D-01, 7.5D-01, 1.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.749836 8 C s 252 -2.645356 10 C s 459 -1.978314 17 O s 224 1.862854 9 C px 546 1.823488 23 H s 240 1.731689 9 C dyy 128 -1.702500 5 C py 126 -1.688099 5 C s 238 1.626653 9 C dxy 266 -1.587698 10 C dxx Vector 425 Occ=0.000000D+00 E= 4.429589D+00 MO Center= -8.9D-01, 8.1D-02, -1.4D+00, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.016295 5 C s 97 -8.097586 4 C s 281 3.924831 11 C s 99 -3.831823 4 C py 165 3.506105 7 C s 127 3.439293 5 C px 252 -2.737087 10 C s 122 -2.574482 5 C s 169 2.577985 7 C s 546 -2.577244 23 H s Vector 426 Occ=0.000000D+00 E= 4.442747D+00 MO Center= 1.7D-01, 1.2D+00, 2.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -5.223342 9 C s 194 5.031492 8 C s 252 4.258321 10 C s 281 -4.060292 11 C s 97 3.262607 4 C s 129 -2.784289 5 C pz 269 2.562651 10 C dyy 195 2.315669 8 C px 237 -2.174396 9 C dxx 397 -2.048772 15 O s Vector 427 Occ=0.000000D+00 E= 4.457343D+00 MO Center= -9.5D-01, 1.5D-01, -4.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.647611 8 C s 128 -4.734678 5 C py 223 -4.459498 9 C s 97 -4.350879 4 C s 196 -3.431061 8 C py 238 -2.810917 9 C dxy 225 2.394925 9 C py 488 2.211135 18 O s 431 2.137967 16 N px 224 2.123422 9 C px Vector 428 Occ=0.000000D+00 E= 4.526470D+00 MO Center= -1.3D+00, 2.1D-01, -4.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.468459 5 C s 97 -7.767728 4 C s 194 -5.872329 8 C s 252 -5.513935 10 C s 196 5.009713 8 C py 129 4.872382 5 C pz 99 -4.108358 4 C py 127 3.916588 5 C px 122 -3.706580 5 C s 223 3.395530 9 C s Vector 429 Occ=0.000000D+00 E= 4.556159D+00 MO Center= 1.8D+00, -1.9D-01, 6.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 3.221723 10 C py 225 2.886423 9 C py 267 -2.895323 10 C dxy 281 2.359652 11 C s 283 2.320438 11 C py 224 -2.232798 9 C px 196 -1.780429 8 C py 316 1.785042 12 N py 308 1.771326 12 N py 343 -1.772829 13 O s Vector 430 Occ=0.000000D+00 E= 4.567820D+00 MO Center= -4.5D-01, 2.2D-01, -7.9D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.747366 8 C s 224 4.531638 9 C px 254 -4.152889 10 C py 223 -3.515985 9 C s 238 -3.083161 9 C dxy 126 -2.922539 5 C s 283 -2.916558 11 C py 98 -2.811227 4 C px 195 2.820615 8 C px 128 2.727963 5 C py Vector 431 Occ=0.000000D+00 E= 4.608267D+00 MO Center= -1.3D-01, -5.5D-01, -1.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.291986 4 C s 282 3.516805 11 C px 252 -3.299062 10 C s 254 3.166516 10 C py 98 2.773511 4 C px 126 2.536837 5 C s 281 -2.527842 11 C s 430 -2.306106 16 N s 223 -2.104740 9 C s 283 2.088247 11 C py Vector 432 Occ=0.000000D+00 E= 4.645125D+00 MO Center= -2.1D-01, -5.4D-01, -6.0D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.767892 4 C dxy 282 3.472374 11 C px 223 -3.358758 9 C s 238 -3.256681 9 C dxy 254 3.223929 10 C py 194 -2.750193 8 C s 209 -2.628332 8 C dxy 397 2.558844 15 O s 269 -2.502174 10 C dyy 296 2.434534 11 C dxy Vector 433 Occ=0.000000D+00 E= 4.715450D+00 MO Center= -2.2D-01, -5.2D-02, -2.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.236641 5 C s 281 7.248131 11 C s 194 -5.378516 8 C s 252 -5.230852 10 C s 296 -4.730981 11 C dxy 97 -4.018002 4 C s 209 3.280520 8 C dxy 225 -3.208116 9 C py 122 -3.040916 5 C s 397 2.988758 15 O s Vector 434 Occ=0.000000D+00 E= 4.819409D+00 MO Center= -9.0D-01, -6.8D-01, -7.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.068854 5 C s 194 -3.315030 8 C s 97 -3.200293 4 C s 122 -2.847760 5 C s 238 2.466978 9 C dxy 269 2.459740 10 C dyy 252 -2.402788 10 C s 209 2.301534 8 C dxy 223 2.297877 9 C s 277 -2.307732 11 C s Vector 435 Occ=0.000000D+00 E= 4.837442D+00 MO Center= 1.0D+00, -5.3D-02, 1.8D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 3.819320 22 H s 266 2.922168 10 C dxx 298 -2.704416 11 C dyy 296 2.688043 11 C dxy 126 2.432045 5 C s 281 -2.441049 11 C s 248 2.024291 10 C s 268 1.852498 10 C dxz 277 -1.683567 11 C s 430 1.594005 16 N s Vector 436 Occ=0.000000D+00 E= 4.878296D+00 MO Center= -1.1D+00, 2.6D-01, -2.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.097843 16 N s 126 -2.672055 5 C s 97 2.155860 4 C s 296 1.922958 11 C dxy 39 -1.910625 2 N s 535 1.874800 22 H s 211 -1.819361 8 C dyy 114 1.808132 4 C dyy 112 1.747714 4 C dxy 190 -1.699311 8 C s Vector 437 Occ=0.000000D+00 E= 4.914186D+00 MO Center= 5.9D-01, -2.4D-01, 5.0D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 3.776629 12 N s 426 -2.871849 16 N s 97 2.277674 4 C s 281 -2.222606 11 C s 39 -2.095283 2 N s 194 1.744554 8 C s 112 1.707605 4 C dxy 296 1.621256 11 C dxy 196 1.432417 8 C py 253 -1.386907 10 C px Vector 438 Occ=0.000000D+00 E= 4.990162D+00 MO Center= -1.0D+00, -2.2D+00, -4.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.854587 5 C s 194 -1.349269 8 C s 49 -1.241000 2 N dxz 169 -1.161952 7 C s 55 1.155588 2 N dxz 426 1.087485 16 N s 115 0.977482 4 C dyz 165 -0.833600 7 C s 147 -0.823724 6 H s 161 0.782306 7 C s Vector 439 Occ=0.000000D+00 E= 4.998801D+00 MO Center= -6.2D-01, 1.5D+00, 1.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.432349 4 C s 126 -2.089466 5 C s 223 -2.035232 9 C s 225 1.603731 9 C py 252 1.431938 10 C s 426 1.417660 16 N s 253 -1.383882 10 C px 39 -1.279315 2 N s 196 -1.210431 8 C py 310 1.166459 12 N s Vector 440 Occ=0.000000D+00 E= 5.015623D+00 MO Center= -8.8D-01, -1.8D+00, -4.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.562390 2 N dyz 57 -1.420039 2 N dyz 194 -1.149480 8 C s 126 0.973714 5 C s 281 -0.917854 11 C s 100 0.835620 4 C pz 525 -0.797319 21 H s 98 0.787875 4 C px 113 -0.770304 4 C dxz 54 0.757177 2 N dxy Vector 441 Occ=0.000000D+00 E= 5.023671D+00 MO Center= 1.9D+00, -1.0D-01, 6.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.391508 11 C s 97 -3.474876 4 C s 310 -2.872633 12 N s 98 -2.536006 4 C px 253 2.291023 10 C px 282 -1.984032 11 C px 224 -1.945184 9 C px 169 -1.787884 7 C s 195 -1.318613 8 C px 326 1.230604 12 N dxz Vector 442 Occ=0.000000D+00 E= 5.034962D+00 MO Center= 1.2D+00, 8.0D-02, 5.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.824609 9 C s 254 -2.635697 10 C py 310 -2.547632 12 N s 282 -2.049522 11 C px 194 -1.918510 8 C s 253 1.858388 10 C px 195 -1.498796 8 C px 225 -1.276244 9 C py 98 -1.248127 4 C px 283 -1.127122 11 C py Vector 443 Occ=0.000000D+00 E= 5.040522D+00 MO Center= -4.0D-01, 1.4D+00, 1.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.374752 11 C s 254 2.137770 10 C py 97 -1.479376 4 C s 223 -1.423313 9 C s 438 -1.275453 16 N dyz 128 -1.189504 5 C py 283 1.192880 11 C py 444 1.178693 16 N dyz 99 -1.078871 4 C py 194 -1.072388 8 C s Vector 444 Occ=0.000000D+00 E= 5.124111D+00 MO Center= 9.2D-01, -8.0D-01, 3.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.739412 11 C s 126 2.663542 5 C s 112 -2.479188 4 C dxy 296 -2.274726 11 C dxy 39 -2.245417 2 N s 430 -1.990637 16 N s 343 -1.980495 13 O s 287 -1.538675 11 C py 165 -1.524400 7 C s 314 1.525485 12 N s Vector 445 Occ=0.000000D+00 E= 5.134816D+00 MO Center= -4.0D-01, 1.4D+00, 3.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.590747 9 C s 454 1.157097 17 O pz 43 1.067890 2 N s 450 -0.925293 17 O pz 281 -0.854739 11 C s 103 0.820661 4 C py 195 -0.820965 8 C px 372 -0.795364 14 O s 316 -0.747538 12 N py 200 0.736561 8 C py Vector 446 Occ=0.000000D+00 E= 5.143061D+00 MO Center= 1.5D+00, 2.5D-01, 7.9D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.850392 9 C s 296 -2.080383 11 C dxy 126 1.778924 5 C s 39 -1.705601 2 N s 112 -1.651111 4 C dxy 281 1.578189 11 C s 195 -1.550393 8 C px 316 -1.507893 12 N py 372 -1.400497 14 O s 133 -1.300201 5 C pz Vector 447 Occ=0.000000D+00 E= 5.149626D+00 MO Center= -2.8D-01, -2.4D+00, -1.6D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.215716 1 O pz 5 -0.977568 1 O pz 223 0.934353 9 C s 296 -0.897952 11 C dxy 131 -0.889325 5 C px 126 0.882731 5 C s 133 0.829095 5 C pz 46 -0.810935 2 N pz 112 -0.813367 4 C dxy 13 -0.802939 1 O pz Vector 448 Occ=0.000000D+00 E= 5.159074D+00 MO Center= 1.8D+00, 3.7D-01, 5.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.460108 11 C s 39 -2.081102 2 N s 316 1.920360 12 N py 169 -1.843270 7 C s 459 -1.445735 17 O s 98 -1.429592 4 C px 200 -1.430469 8 C py 102 -1.415899 4 C px 258 -1.398661 10 C py 296 -1.361654 11 C dxy Vector 449 Occ=0.000000D+00 E= 5.161095D+00 MO Center= -1.9D+00, -8.9D-01, -8.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 1.321512 4 C py 430 -1.136489 16 N s 126 1.119639 5 C s 223 1.092361 9 C s 459 1.095949 17 O s 128 1.073835 5 C py 67 1.031221 3 O pz 112 -0.977566 4 C dxy 287 -0.974059 11 C py 431 -0.965190 16 N px Vector 450 Occ=0.000000D+00 E= 5.174714D+00 MO Center= -1.6D+00, 7.8D-01, -5.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.430679 5 C s 426 -1.264738 16 N s 169 1.250348 7 C s 238 1.221965 9 C dxy 128 -1.134223 5 C py 72 -1.056247 3 O s 343 1.020904 13 O s 483 1.013185 18 O pz 44 -0.979998 2 N px 209 0.925662 8 C dxy Vector 451 Occ=0.000000D+00 E= 5.181666D+00 MO Center= 9.8D-01, -7.9D-03, 1.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -2.707828 12 N s 257 2.555343 10 C px 426 2.192398 16 N s 39 -1.941706 2 N s 238 -1.860808 9 C dxy 267 1.850067 10 C dxy 97 1.837592 4 C s 250 -1.777269 10 C py 223 -1.655000 9 C s 286 -1.662241 11 C px Vector 452 Occ=0.000000D+00 E= 5.184358D+00 MO Center= 1.7D+00, -7.6D-01, 7.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.054486 5 C s 314 -2.540280 12 N s 426 -2.213101 16 N s 257 2.169458 10 C px 343 1.929178 13 O s 310 1.876085 12 N s 14 1.715030 1 O s 43 -1.649885 2 N s 238 1.609738 9 C dxy 296 -1.576408 11 C dxy Vector 453 Occ=0.000000D+00 E= 5.188181D+00 MO Center= -3.4D-02, 4.9D-01, 7.8D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 2.027014 10 C s 97 1.794116 4 C s 165 1.654819 7 C s 296 -1.620229 11 C dxy 39 -1.577274 2 N s 112 -1.356791 4 C dxy 253 -1.358527 10 C px 281 -1.360927 11 C s 343 1.324959 13 O s 225 1.226180 9 C py Vector 454 Occ=0.000000D+00 E= 5.202633D+00 MO Center= -9.3D-01, -5.8D-01, -3.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 2.627645 3 O s 44 2.468270 2 N px 126 2.282415 5 C s 257 -2.136438 10 C px 169 1.963489 7 C s 431 1.689025 16 N px 194 -1.679400 8 C s 228 1.619240 9 C px 286 1.590008 11 C px 102 -1.380116 4 C px Vector 455 Occ=0.000000D+00 E= 5.218219D+00 MO Center= -5.3D-01, 4.8D-01, -4.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 4.726287 16 N s 126 -3.293914 5 C s 169 3.261728 7 C s 130 -2.464267 5 C s 199 2.266415 8 C px 488 -2.240305 18 O s 102 1.900170 4 C px 252 1.870309 10 C s 209 -1.849110 8 C dxy 133 1.761436 5 C pz Vector 456 Occ=0.000000D+00 E= 5.224993D+00 MO Center= -7.8D-01, -4.3D-01, -1.2D+00, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.282833 2 N s 72 -3.348206 3 O s 132 2.591163 5 C py 102 2.512591 4 C px 44 -2.474018 2 N px 296 2.214366 11 C dxy 169 2.120939 7 C s 488 2.073870 18 O s 430 -1.967929 16 N s 112 1.883694 4 C dxy Vector 457 Occ=0.000000D+00 E= 5.233463D+00 MO Center= 4.1D-01, -1.4D+00, -2.9D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.026877 1 O s 44 -2.396390 2 N px 72 -2.391974 3 O s 126 -2.346177 5 C s 132 2.180799 5 C py 45 2.042920 2 N py 253 -1.980934 10 C px 535 -1.924690 22 H s 314 -1.901150 12 N s 281 -1.865987 11 C s Vector 458 Occ=0.000000D+00 E= 5.241091D+00 MO Center= 1.2D+00, -7.9D-01, 1.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 3.988344 16 N s 43 3.589940 2 N s 314 -3.573238 12 N s 14 -3.502376 1 O s 169 3.168771 7 C s 372 2.704651 14 O s 253 -2.097886 10 C px 45 -2.062428 2 N py 200 -1.886675 8 C py 310 1.709717 12 N s Vector 459 Occ=0.000000D+00 E= 5.256611D+00 MO Center= -8.1D-01, 2.2D+00, 1.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 4.685752 17 O s 430 -3.768876 16 N s 194 3.397458 8 C s 432 -2.913983 16 N py 224 2.798087 9 C px 195 2.444981 8 C px 200 1.895623 8 C py 126 -1.832659 5 C s 254 -1.730505 10 C py 314 1.549025 12 N s Vector 460 Occ=0.000000D+00 E= 5.276917D+00 MO Center= -1.8D+00, 1.3D+00, -7.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -4.517291 18 O s 430 4.345158 16 N s 431 -3.308158 16 N px 132 -2.420248 5 C py 43 -2.123019 2 N s 199 1.954955 8 C px 72 1.860394 3 O s 126 1.608437 5 C s 228 -1.586784 9 C px 131 1.498695 5 C px Vector 461 Occ=0.000000D+00 E= 5.292975D+00 MO Center= -1.0D+00, -1.2D+00, -8.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.425573 2 N s 72 -3.235508 3 O s 223 -2.562727 9 C s 126 2.400657 5 C s 310 2.256318 12 N s 426 1.957992 16 N s 44 -1.802328 2 N px 430 -1.783486 16 N s 102 1.696694 4 C px 195 1.661511 8 C px Vector 462 Occ=0.000000D+00 E= 5.348696D+00 MO Center= 5.6D-01, -6.2D-01, 2.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.743670 5 C s 39 -4.758807 2 N s 310 -4.694033 12 N s 122 -3.003222 5 C s 281 2.933426 11 C s 314 2.845746 12 N s 426 -2.653410 16 N s 130 -2.477453 5 C s 43 2.308409 2 N s 269 2.306607 10 C dyy Vector 463 Occ=0.000000D+00 E= 5.502230D+00 MO Center= 3.4D-01, -1.2D+00, 5.3D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.152725 2 N s 310 -5.398251 12 N s 194 -3.221412 8 C s 99 3.088600 4 C py 223 2.851857 9 C s 314 2.629719 12 N s 253 2.607878 10 C px 43 -2.225004 2 N s 93 -2.129983 4 C s 225 -2.080133 9 C py Vector 464 Occ=0.000000D+00 E= 5.520231D+00 MO Center= -8.7D-01, 1.3D+00, 2.5D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 11.241592 16 N s 223 -4.898397 9 C s 196 -4.514618 8 C py 39 -4.453548 2 N s 225 3.427204 9 C py 430 -2.701965 16 N s 195 2.588266 8 C px 422 -2.564934 16 N s 281 2.494705 11 C s 254 2.475226 10 C py Vector 465 Occ=0.000000D+00 E= 5.553536D+00 MO Center= 1.2D+00, -3.1D-01, 5.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 2.959872 12 N dxy 267 2.436909 10 C dxy 126 2.406282 5 C s 39 -2.225678 2 N s 426 -2.026644 16 N s 223 -1.764214 9 C s 310 1.568865 12 N s 196 1.248784 8 C py 319 -1.212107 12 N dxy 54 -1.187438 2 N dxy Vector 466 Occ=0.000000D+00 E= 5.576434D+00 MO Center= 2.6D+00, -1.6D-01, 8.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.193565 12 N s 253 -4.259017 10 C px 281 -3.269727 11 C s 194 3.188272 8 C s 311 -3.068347 12 N px 252 3.006219 10 C s 223 -2.859756 9 C s 126 -2.780126 5 C s 248 -2.626149 10 C s 169 2.136143 7 C s Vector 467 Occ=0.000000D+00 E= 5.631273D+00 MO Center= -8.4D-01, -1.2D-01, -4.7D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 2.585815 7 C s 441 -2.156493 16 N dxy 430 2.096763 16 N s 209 1.859022 8 C dxy 112 -1.840266 4 C dxy 196 -1.800052 8 C py 54 1.783214 2 N dxy 253 1.487854 10 C px 428 -1.494955 16 N py 99 1.436311 4 C py Vector 468 Occ=0.000000D+00 E= 5.656242D+00 MO Center= -1.4D+00, -2.4D-01, -2.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.740713 9 C s 54 2.623775 2 N dxy 195 -2.463810 8 C px 441 2.445904 16 N dxy 99 2.158226 4 C py 196 2.151688 8 C py 428 1.998282 16 N py 430 -1.982792 16 N s 41 1.787171 2 N py 98 1.444800 4 C px Vector 469 Occ=0.000000D+00 E= 5.711173D+00 MO Center= -1.5D-01, 1.4D-01, 1.7D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 3.248049 10 C dxy 112 3.018222 4 C dxy 209 2.695933 8 C dxy 325 2.325153 12 N dxy 97 -2.034581 4 C s 296 1.952550 11 C dxy 277 -1.834246 11 C s 43 1.763895 2 N s 126 1.762767 5 C s 443 1.732436 16 N dyy Vector 470 Occ=0.000000D+00 E= 5.786348D+00 MO Center= -1.2D+00, -4.6D-01, -2.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.631464 5 C s 112 -3.577493 4 C dxy 122 -3.536172 5 C s 194 -3.522411 8 C s 296 -2.745242 11 C dxy 196 2.594405 8 C py 252 -2.465540 10 C s 97 -2.395018 4 C s 238 2.210717 9 C dxy 145 -2.164187 5 C dzz Vector 471 Occ=0.000000D+00 E= 5.984865D+00 MO Center= 8.5D-01, 2.2D+00, 7.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.350868 10 C s 225 3.958468 9 C py 196 -3.661168 8 C py 126 -2.739754 5 C s 426 2.660230 16 N s 401 -2.125463 15 O s 223 -2.113168 9 C s 546 1.923657 23 H s 394 -1.865586 15 O px 254 1.833527 10 C py Vector 472 Occ=0.000000D+00 E= 6.231889D+00 MO Center= 9.0D-02, 2.1D+00, 5.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.640552 8 C s 238 -2.263423 9 C dxy 252 2.237399 10 C s 224 1.972534 9 C px 223 -1.924400 9 C s 426 1.679080 16 N s 395 -1.519246 15 O py 195 1.495962 8 C px 196 -1.473130 8 C py 221 -1.431293 9 C py Vector 473 Occ=0.000000D+00 E= 6.319381D+00 MO Center= 2.2D+00, 2.6D-01, 8.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 2.296070 12 N s 327 -1.607663 12 N dyy 306 -1.528135 12 N s 314 -1.160468 12 N s 307 -1.137107 12 N px 269 1.057938 10 C dyy 366 1.015541 14 O py 441 0.945908 16 N dxy 337 -0.861697 13 O py 336 -0.855316 13 O px Vector 474 Occ=0.000000D+00 E= 6.336831D+00 MO Center= 2.1D-01, 1.8D+00, 5.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 3.117707 8 C dxy 238 2.975102 9 C dxy 252 -2.628583 10 C s 223 2.137706 9 C s 281 2.069899 11 C s 194 -1.937909 8 C s 126 1.928149 5 C s 269 1.824107 10 C dyy 237 -1.779794 9 C dxx 97 -1.743937 4 C s Vector 475 Occ=0.000000D+00 E= 6.374199D+00 MO Center= -1.2D+00, -2.6D+00, -4.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.043939 2 N s 43 -2.025048 2 N s 112 -1.906380 4 C dxy 53 -1.660092 2 N dxx 65 1.528124 3 O px 111 1.438188 4 C dxx 54 1.418248 2 N dxy 35 -1.392970 2 N s 113 1.358331 4 C dxz 37 1.309026 2 N py Vector 476 Occ=0.000000D+00 E= 6.478183D+00 MO Center= -1.8D+00, 2.0D+00, -1.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.878995 16 N px 481 1.755607 18 O px 488 1.453736 18 O s 440 -1.376971 16 N dxx 498 1.351523 18 O dxx 223 1.136607 9 C s 459 -1.132613 17 O s 196 -0.995638 8 C py 427 0.935923 16 N px 477 -0.935384 18 O px Vector 477 Occ=0.000000D+00 E= 6.501755D+00 MO Center= 1.9D+00, -5.1D-01, 6.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 1.802377 12 N py 325 1.643091 12 N dxy 372 1.119445 14 O s 337 1.081595 13 O py 343 -1.060342 13 O s 354 -1.047112 13 O dxy 366 0.999227 14 O py 267 0.950426 10 C dxy 309 -0.951680 12 N pz 386 -0.939767 14 O dyz Vector 478 Occ=0.000000D+00 E= 6.513034D+00 MO Center= -1.4D-01, -2.3D+00, -9.7D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.842487 5 C s 36 -1.641101 2 N px 98 1.575192 4 C px 14 1.231455 1 O s 281 -1.196550 11 C s 8 1.186658 1 O py 40 -1.168628 2 N px 54 1.168668 2 N dxy 37 1.082641 2 N py 65 -1.077206 3 O px Vector 479 Occ=0.000000D+00 E= 6.860729D+00 MO Center= -7.4D-01, -3.5D+00, -2.8D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.153521 1 O dxz 22 0.813645 1 O dyz 223 0.577809 9 C s 18 -0.564070 1 O dxx 26 -0.563705 1 O dxz 23 0.541148 1 O dzz 80 -0.523907 3 O dyz 28 -0.406134 1 O dyz 97 -0.399715 4 C s 169 -0.399546 7 C s Vector 480 Occ=0.000000D+00 E= 6.871411D+00 MO Center= 2.8D+00, 3.6D-02, 1.2D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.260270 11 C s 310 -1.104581 12 N s 97 -0.952056 4 C s 378 -0.893760 14 O dxz 194 -0.878044 8 C s 253 0.847154 10 C px 223 0.793169 9 C s 169 -0.770267 7 C s 380 -0.696647 14 O dyz 314 -0.635091 12 N s Vector 481 Occ=0.000000D+00 E= 6.874104D+00 MO Center= -1.9D-01, 2.5D+00, 6.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.166603 17 O dxz 126 0.793280 5 C s 407 0.655869 15 O dxz 471 -0.581810 17 O dxz 169 -0.553257 7 C s 467 -0.544275 17 O dyz 252 -0.471935 10 C s 409 -0.463142 15 O dyz 310 0.434911 12 N s 463 -0.394546 17 O dxx Vector 482 Occ=0.000000D+00 E= 6.896493D+00 MO Center= -2.0D+00, -1.5D+00, -6.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.394089 3 O dyz 128 0.727373 5 C py 86 -0.717424 3 O dyz 496 0.593348 18 O dyz 98 -0.557743 4 C px 22 0.549357 1 O dyz 77 -0.534025 3 O dxy 194 -0.506511 8 C s 200 0.441632 8 C py 43 -0.419893 2 N s Vector 483 Occ=0.000000D+00 E= 6.904139D+00 MO Center= -2.2D+00, 9.6D-01, -4.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 496 1.120773 18 O dyz 169 -1.062526 7 C s 223 -1.022987 9 C s 252 0.998193 10 C s 97 0.988031 4 C s 281 -0.965870 11 C s 126 -0.872110 5 C s 80 -0.853694 3 O dyz 131 -0.692445 5 C px 148 -0.690361 6 H s Vector 484 Occ=0.000000D+00 E= 6.911661D+00 MO Center= 3.2D+00, 7.0D-02, 1.0D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.327747 11 C s 254 1.181660 10 C py 252 -1.109060 10 C s 546 -1.092234 23 H s 349 0.907377 13 O dxz 401 0.865129 15 O s 267 0.714164 10 C dxy 378 0.691109 14 O dxz 348 0.639999 13 O dxy 283 0.632179 11 C py Vector 485 Occ=0.000000D+00 E= 6.949640D+00 MO Center= 3.1D+00, 4.3D-01, 7.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 2.718287 12 N s 126 -2.126596 5 C s 281 -1.636626 11 C s 253 -1.487097 10 C px 310 1.347550 12 N s 195 -1.067065 8 C px 349 -1.025630 13 O dxz 351 1.000637 13 O dyz 283 -0.847458 11 C py 194 -0.757293 8 C s Vector 486 Occ=0.000000D+00 E= 6.958849D+00 MO Center= 2.8D+00, -1.0D+00, 1.4D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.842348 9 C s 281 -1.656352 11 C s 97 1.518469 4 C s 194 -1.324660 8 C s 98 1.303468 4 C px 314 -1.187606 12 N s 282 1.104494 11 C px 312 1.073739 12 N py 195 -1.049306 8 C px 377 1.031107 14 O dxy Vector 487 Occ=0.000000D+00 E= 6.973546D+00 MO Center= -2.2D-01, -3.0D+00, -1.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.179189 11 C s 43 2.877325 2 N s 97 -2.117399 4 C s 252 -1.978702 10 C s 126 -1.412542 5 C s 169 1.346447 7 C s 253 1.303768 10 C px 254 1.149873 10 C py 194 -1.043897 8 C s 20 -0.999659 1 O dxz Vector 488 Occ=0.000000D+00 E= 7.023935D+00 MO Center= -2.0D+00, 2.2D+00, -1.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 2.261972 16 N s 223 -2.168577 9 C s 165 2.008960 7 C s 195 1.644845 8 C px 169 1.600547 7 C s 128 -1.496069 5 C py 99 -1.408280 4 C py 98 1.369551 4 C px 426 1.263683 16 N s 199 1.112041 8 C px Vector 489 Occ=0.000000D+00 E= 7.035504D+00 MO Center= -1.7D+00, -2.2D+00, -6.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.216751 11 C s 165 -1.907479 7 C s 98 -1.706586 4 C px 169 -1.670573 7 C s 196 -1.635393 8 C py 128 -1.578766 5 C py 43 -1.480144 2 N s 129 -1.402647 5 C pz 41 -1.217915 2 N py 194 1.201436 8 C s Vector 490 Occ=0.000000D+00 E= 7.042569D+00 MO Center= -1.8D+00, 2.1D+00, -9.1D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 2.205272 5 C py 169 -1.552564 7 C s 223 1.404484 9 C s 99 1.365992 4 C py 430 -1.332084 16 N s 194 -1.295417 8 C s 196 1.126736 8 C py 496 1.071898 18 O dyz 225 -1.064573 9 C py 130 0.895540 5 C s Vector 491 Occ=0.000000D+00 E= 7.055220D+00 MO Center= -1.4D+00, -3.0D+00, -5.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.459606 5 C py 22 -1.112291 1 O dyz 196 0.947757 8 C py 194 -0.766974 8 C s 28 0.755905 1 O dyz 169 0.719143 7 C s 78 0.705260 3 O dxz 81 0.665568 3 O dzz 97 0.640001 4 C s 129 0.624232 5 C pz Vector 492 Occ=0.000000D+00 E= 7.065227D+00 MO Center= 3.2D+00, -2.1D-01, 1.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.075104 11 C s 349 0.954525 13 O dxz 252 0.828091 10 C s 97 -0.818314 4 C s 310 -0.793441 12 N s 98 -0.772323 4 C px 377 -0.774962 14 O dxy 224 -0.761437 9 C px 355 -0.702179 13 O dxz 269 0.688333 10 C dyy Vector 493 Occ=0.000000D+00 E= 7.075787D+00 MO Center= -1.2D+00, 2.4D+00, 1.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 467 0.952799 17 O dyz 494 -0.858099 18 O dxz 409 -0.658768 15 O dyz 473 -0.630642 17 O dyz 169 0.604254 7 C s 500 0.559205 18 O dxz 429 -0.485083 16 N pz 415 0.459186 15 O dyz 165 0.444038 7 C s 197 0.431517 8 C pz Vector 494 Occ=0.000000D+00 E= 7.089613D+00 MO Center= -1.2D+00, -2.5D+00, -4.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.994091 3 O dxz 169 -0.948126 7 C s 22 0.841802 1 O dyz 84 -0.672026 3 O dxz 165 -0.671487 7 C s 100 -0.651011 4 C pz 20 -0.642830 1 O dxz 42 0.578354 2 N pz 28 -0.565015 1 O dyz 133 -0.554766 5 C pz Vector 495 Occ=0.000000D+00 E= 7.102774D+00 MO Center= 1.0D+00, 1.8D+00, 7.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 409 0.967517 15 O dyz 169 0.929679 7 C s 407 0.791225 15 O dxz 254 0.715529 10 C py 126 0.710611 5 C s 406 -0.707137 15 O dxy 415 -0.702836 15 O dyz 252 0.689851 10 C s 410 0.653696 15 O dzz 238 0.621928 9 C dxy Vector 496 Occ=0.000000D+00 E= 7.105171D+00 MO Center= 2.7D-02, 1.8D+00, 4.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.386963 11 C s 254 1.174277 10 C py 126 -0.786541 5 C s 409 -0.787879 15 O dyz 494 0.745115 18 O dxz 407 0.730209 15 O dxz 128 -0.697921 5 C py 223 -0.656228 9 C s 465 -0.659359 17 O dxz 196 -0.627212 8 C py Vector 497 Occ=0.000000D+00 E= 7.116648D+00 MO Center= 2.4D+00, 4.1D-01, 9.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.887974 9 C s 254 -2.612310 10 C py 281 -2.254427 11 C s 225 -1.270183 9 C py 312 0.915592 12 N py 224 0.833934 9 C px 283 -0.827033 11 C py 196 0.772991 8 C py 126 0.733715 5 C s 282 -0.653587 11 C px Vector 498 Occ=0.000000D+00 E= 7.167884D+00 MO Center= 2.8D+00, -3.6D-01, 9.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.468472 11 C s 223 -1.911727 9 C s 254 1.749756 10 C py 97 -1.121697 4 C s 351 0.944253 13 O dyz 283 0.833334 11 C py 377 0.737313 14 O dxy 225 0.721071 9 C py 357 -0.641586 13 O dyz 380 -0.616223 14 O dyz Vector 499 Occ=0.000000D+00 E= 7.188326D+00 MO Center= -1.0D+00, -2.9D+00, -4.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.278196 11 C s 254 1.489652 10 C py 97 -1.471966 4 C s 126 1.466935 5 C s 128 -1.463608 5 C py 283 1.442861 11 C py 252 -1.394341 10 C s 77 1.208634 3 O dxy 99 -1.205833 4 C py 196 -1.038678 8 C py Vector 500 Occ=0.000000D+00 E= 7.202971D+00 MO Center= -1.6D+00, 2.6D+00, 6.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.980023 8 C s 493 1.255002 18 O dxy 128 -1.142806 5 C py 464 -1.134707 17 O dxy 281 -1.023700 11 C s 223 -0.939786 9 C s 499 -0.934381 18 O dxy 224 0.928294 9 C px 455 -0.881124 17 O s 470 0.878648 17 O dxy Vector 501 Occ=0.000000D+00 E= 7.258095D+00 MO Center= -8.3D-01, 2.7D+00, 4.0D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.128356 16 N s 455 -1.838681 17 O s 126 1.151324 5 C s 195 1.139477 8 C px 238 1.094722 9 C dxy 223 -1.020526 9 C s 465 0.797786 17 O dxz 474 0.782946 17 O dzz 209 0.775463 8 C dxy 43 0.740926 2 N s Vector 502 Occ=0.000000D+00 E= 7.288092D+00 MO Center= 2.7D+00, 5.8D-02, 1.0D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 2.231502 12 N s 311 -1.911137 12 N px 253 -1.704703 10 C px 169 1.247766 7 C s 281 -1.043060 11 C s 223 -0.925522 9 C s 266 -0.890048 10 C dxx 377 -0.892322 14 O dxy 430 0.893287 16 N s 383 0.861248 14 O dxy Vector 503 Occ=0.000000D+00 E= 7.333870D+00 MO Center= -9.0D-01, -1.7D+00, -2.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.170622 2 N s 99 2.776726 4 C py 223 2.439776 9 C s 310 -2.241772 12 N s 43 2.198540 2 N s 97 -2.208361 4 C s 41 2.097979 2 N py 253 1.820882 10 C px 430 1.551699 16 N s 194 -1.501986 8 C s Vector 504 Occ=0.000000D+00 E= 7.351825D+00 MO Center= -1.1D+00, 1.3D+00, 8.4D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.511438 16 N s 430 3.412355 16 N s 39 -2.440648 2 N s 195 2.402146 8 C px 194 -2.336252 8 C s 397 2.230806 15 O s 281 2.085034 11 C s 428 -2.029707 16 N py 128 1.636200 5 C py 196 -1.545884 8 C py Vector 505 Occ=0.000000D+00 E= 7.486413D+00 MO Center= 1.7D+00, 1.3D+00, 7.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.335587 15 O s 252 -3.768116 10 C s 225 -3.511841 9 C py 426 -3.313898 16 N s 339 2.977935 13 O s 196 2.427509 8 C py 368 -2.012020 14 O s 398 -1.993359 15 O px 312 -1.904825 12 N py 219 -1.849132 9 C s Vector 506 Occ=0.000000D+00 E= 7.493077D+00 MO Center= 1.8D+00, 6.8D-01, 9.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.222059 15 O s 225 -4.366030 9 C py 426 -3.603268 16 N s 252 -3.533970 10 C s 223 3.421505 9 C s 196 3.394824 8 C py 126 3.089586 5 C s 368 3.102479 14 O s 339 -2.629244 13 O s 312 2.348577 12 N py Vector 507 Occ=0.000000D+00 E= 7.515764D+00 MO Center= -7.6D-01, 1.4D+00, 2.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 2.807315 15 O s 281 2.589305 11 C s 484 -2.552569 18 O s 126 2.304477 5 C s 223 2.270520 9 C s 430 -2.168014 16 N s 455 -2.129802 17 O s 225 -2.023466 9 C py 194 -1.835716 8 C s 196 1.758720 8 C py Vector 508 Occ=0.000000D+00 E= 7.525114D+00 MO Center= -1.5D-02, -1.1D+00, 4.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.932825 2 N s 10 2.531413 1 O s 397 -2.162682 15 O s 68 2.126505 3 O s 314 1.824111 12 N s 339 1.833182 13 O s 281 -1.600234 11 C s 426 1.567152 16 N s 430 -1.507935 16 N s 455 -1.510917 17 O s Vector 509 Occ=0.000000D+00 E= 7.530701D+00 MO Center= 1.7D+00, -1.0D+00, 6.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.165229 12 N s 368 3.017654 14 O s 253 -2.350543 10 C px 339 2.274143 13 O s 311 -2.159106 12 N px 68 -2.083423 3 O s 194 1.996605 8 C s 43 -1.879610 2 N s 224 1.634197 9 C px 306 -1.523335 12 N s Vector 510 Occ=0.000000D+00 E= 7.560402D+00 MO Center= -1.3D+00, -2.9D-01, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.813046 1 O s 68 -3.632177 3 O s 455 -3.443923 17 O s 223 3.353405 9 C s 98 3.066932 4 C px 195 -3.068984 8 C px 40 -3.011451 2 N px 484 2.995470 18 O s 281 -2.429100 11 C s 427 2.414201 16 N px Vector 511 Occ=0.000000D+00 E= 7.579624D+00 MO Center= -1.5D+00, 7.3D-02, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.588021 5 C s 281 -4.043006 11 C s 455 3.896724 17 O s 484 -3.887269 18 O s 98 3.766303 4 C px 10 3.663758 1 O s 68 -3.630738 3 O s 195 3.609948 8 C px 223 -3.543228 9 C s 427 -3.437187 16 N px Vector 512 Occ=0.000000D+00 E= 7.652662D+00 MO Center= -5.7D-03, 2.5D+00, 5.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.156472 8 C s 484 -3.034975 18 O s 430 -2.746056 16 N s 223 -2.578685 9 C s 427 -2.419666 16 N px 126 2.367925 5 C s 238 1.873823 9 C dxy 196 1.817780 8 C py 224 1.803756 9 C px 455 1.756793 17 O s Vector 513 Occ=0.000000D+00 E= 7.683041D+00 MO Center= 8.4D-01, 2.4D+00, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.052669 9 C px 195 2.680649 8 C px 401 -2.457062 15 O s 412 -2.331006 15 O dxy 399 2.303285 15 O py 223 -2.065360 9 C s 545 -1.996160 23 H s 430 1.910500 16 N s 194 1.820438 8 C s 551 -1.820866 23 H px Vector 514 Occ=0.000000D+00 E= 8.764279D+00 MO Center= 7.1D-01, -3.8D-01, 2.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.250464 11 C s 248 3.566948 10 C s 252 3.440653 10 C s 97 3.140870 4 C s 219 3.097085 9 C s 314 -3.015315 12 N s 223 2.418467 9 C s 281 2.329243 11 C s 93 2.153939 4 C s 169 2.087823 7 C s Vector 515 Occ=0.000000D+00 E= 8.806825D+00 MO Center= 1.7D-01, 1.7D-01, 1.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.053506 9 C s 194 3.958176 8 C s 223 3.342217 9 C s 97 -3.160130 4 C s 277 -2.994166 11 C s 190 2.916951 8 C s 93 -2.717645 4 C s 43 2.313516 2 N s 281 -2.318759 11 C s 430 -2.273201 16 N s Vector 516 Occ=0.000000D+00 E= 8.939531D+00 MO Center= -2.2D-01, 1.9D-02, -5.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.334666 7 C s 252 4.968067 10 C s 194 -3.746256 8 C s 248 3.212111 10 C s 190 -3.153899 8 C s 169 3.111693 7 C s 97 -2.983715 4 C s 430 2.970362 16 N s 126 -2.925840 5 C s 161 2.815787 7 C s Vector 517 Occ=0.000000D+00 E= 8.977917D+00 MO Center= -7.2D-01, -6.0D-02, -1.3D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.958819 7 C s 169 5.790613 7 C s 126 -5.478581 5 C s 161 3.967543 7 C s 252 -3.543432 10 C s 130 -2.506569 5 C s 194 2.433360 8 C s 182 -2.366871 7 C dyy 173 -2.346649 7 C dxx 176 -2.344943 7 C dyy Vector 518 Occ=0.000000D+00 E= 9.007958D+00 MO Center= -1.2D+00, -8.0D-02, -1.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.970694 5 C s 122 4.291033 5 C s 169 4.215771 7 C s 161 3.336397 7 C s 140 -3.009787 5 C dxx 143 -2.969519 5 C dyy 145 -2.897610 5 C dzz 139 -2.781192 5 C dzz 134 -2.737552 5 C dxx 137 -2.726472 5 C dyy Vector 519 Occ=0.000000D+00 E= 9.043060D+00 MO Center= -2.8D-02, 1.5D-01, 6.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.382922 8 C s 223 -7.109762 9 C s 97 -4.819415 4 C s 281 3.670464 11 C s 190 2.878501 8 C s 93 -2.739602 4 C s 219 -2.599632 9 C s 252 2.494703 10 C s 277 2.216116 11 C s 211 -1.992571 8 C dyy Vector 520 Occ=0.000000D+00 E= 9.138143D+00 MO Center= 3.4D-01, -5.4D-01, 1.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.945440 11 C s 97 7.490074 4 C s 252 6.618143 10 C s 126 -5.392875 5 C s 223 -5.376420 9 C s 194 4.771267 8 C s 277 -3.028034 11 C s 93 2.356462 4 C s 248 2.278349 10 C s 300 1.823212 11 C dzz Vector 521 Occ=0.000000D+00 E= 1.283586D+01 MO Center= 2.1D+00, -4.9D-01, 7.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.648121 12 N s 306 6.163835 12 N s 39 -2.957706 2 N s 318 -2.943034 12 N dxx 323 -2.947286 12 N dzz 321 -2.922808 12 N dyy 35 -2.729918 2 N s 327 -2.455977 12 N dyy 324 -2.404133 12 N dxx 329 -2.414109 12 N dzz Vector 522 Occ=0.000000D+00 E= 1.284976D+01 MO Center= -5.4D-01, -1.3D+00, -1.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.165959 2 N s 35 5.408975 2 N s 426 -3.228558 16 N s 310 3.017081 12 N s 422 -2.885747 16 N s 306 2.774775 12 N s 47 -2.595345 2 N dxx 50 -2.602687 2 N dyy 52 -2.606516 2 N dzz 58 -2.193869 2 N dzz Vector 523 Occ=0.000000D+00 E= 1.288057D+01 MO Center= -1.4D+00, 1.3D+00, -9.9D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.480683 16 N s 422 5.881534 16 N s 39 3.733107 2 N s 434 -2.891889 16 N dxx 437 -2.899533 16 N dyy 439 -2.903516 16 N dzz 35 2.860257 2 N s 440 -2.519019 16 N dxx 445 -2.529731 16 N dzz 443 -2.490794 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.790921D+01 MO Center= 3.0D+00, -1.9D-01, 1.1D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.216616 12 N s 335 5.161666 13 O s 364 5.162738 14 O s 368 4.911419 14 O s 339 4.854470 13 O s 343 -4.263445 13 O s 372 -3.910737 14 O s 257 -3.007675 10 C px 347 -2.260899 13 O dxx 350 -2.265911 13 O dyy Vector 525 Occ=0.000000D+00 E= 1.793812D+01 MO Center= -5.4D-01, 5.0D-01, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 4.837011 16 N s 43 -4.270147 2 N s 397 -3.935942 15 O s 393 -3.732261 15 O s 451 3.563143 17 O s 455 3.432866 17 O s 459 -3.394019 17 O s 64 -3.206367 3 O s 68 -3.129302 3 O s 6 -2.976313 1 O s Vector 526 Occ=0.000000D+00 E= 1.795343D+01 MO Center= -1.3D+00, -7.3D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.980199 2 N s 430 5.487500 16 N s 10 4.293651 1 O s 6 4.261886 1 O s 64 3.855923 3 O s 14 -3.832087 1 O s 68 3.680699 3 O s 451 3.619373 17 O s 455 3.593972 17 O s 72 -3.438562 3 O s Vector 527 Occ=0.000000D+00 E= 1.801791D+01 MO Center= -2.2D-01, 2.1D+00, 3.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.505229 15 O s 393 5.712105 15 O s 430 5.661576 16 N s 488 -4.759142 18 O s 484 4.475694 18 O s 480 4.250667 18 O s 223 3.502914 9 C s 405 -2.595362 15 O dxx 408 -2.595516 15 O dyy 410 -2.597103 15 O dzz Vector 528 Occ=0.000000D+00 E= 1.811180D+01 MO Center= 3.2D+00, -1.4D-01, 1.1D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 6.945910 13 O s 372 -6.940731 14 O s 368 5.824749 14 O s 339 -5.774393 13 O s 335 -5.182415 13 O s 364 5.196824 14 O s 316 -4.716653 12 N py 317 2.423401 12 N pz 347 2.329538 13 O dxx 350 2.327739 13 O dyy Vector 529 Occ=0.000000D+00 E= 1.815060D+01 MO Center= -1.3D+00, -2.9D+00, -5.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.920870 1 O s 72 -7.845183 3 O s 68 6.087361 3 O s 10 -6.008535 1 O s 44 -5.461478 2 N px 64 5.066758 3 O s 6 -5.024498 1 O s 45 3.053744 2 N py 46 -2.365451 2 N pz 76 -2.311501 3 O dxx Vector 530 Occ=0.000000D+00 E= 1.818230D+01 MO Center= -1.5D+00, 2.5D+00, 9.3D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.226312 17 O s 488 -7.150638 18 O s 455 -6.333491 17 O s 484 5.722284 18 O s 451 -4.989934 17 O s 480 4.576026 18 O s 431 -4.482273 16 N px 432 -3.717791 16 N py 433 -2.704262 16 N pz 397 -2.539050 15 O s Vector 531 Occ=0.000000D+00 E= 3.554211D+01 MO Center= -1.1D+00, -4.2D-02, -2.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.522794 7 C s 169 6.493659 7 C s 161 5.265219 7 C s 157 -4.244679 7 C s 126 4.001825 5 C s 133 3.042737 5 C pz 130 -2.894963 5 C s 184 -2.898016 7 C dzz 182 -2.771704 7 C dyy 179 -2.712652 7 C dxx Vector 532 Occ=0.000000D+00 E= 3.566635D+01 MO Center= 4.3D-01, -3.8D-01, 1.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.518708 11 C s 194 4.229680 8 C s 97 3.921983 4 C s 252 3.806974 10 C s 126 3.210616 5 C s 314 -3.011995 12 N s 219 2.955965 9 C s 273 -2.770847 11 C s 281 2.573054 11 C s 165 -2.298492 7 C s Vector 533 Occ=0.000000D+00 E= 3.610977D+01 MO Center= 5.0D-01, -7.0D-02, 2.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.305722 9 C s 219 4.125751 9 C s 281 -4.115067 11 C s 277 -3.975475 11 C s 215 -2.971545 9 C s 273 2.819129 11 C s 237 -2.197175 9 C dxx 97 -2.169276 4 C s 126 2.075406 5 C s 295 2.015324 11 C dxx Vector 534 Occ=0.000000D+00 E= 3.624997D+01 MO Center= -1.6D-01, 4.0D-01, -1.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.102539 8 C s 252 -5.679837 10 C s 190 3.660604 8 C s 126 -3.558249 5 C s 281 3.539765 11 C s 165 3.517698 7 C s 186 -3.212199 8 C s 430 -2.921791 16 N s 248 -2.768459 10 C s 211 -2.584440 8 C dyy Vector 535 Occ=0.000000D+00 E= 3.636607D+01 MO Center= -1.4D-01, -5.3D-01, -1.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.378928 4 C s 223 5.313055 9 C s 252 -4.270170 10 C s 93 3.826140 4 C s 194 -3.844835 8 C s 43 -3.402299 2 N s 89 -3.369413 4 C s 281 -2.992184 11 C s 114 -2.890701 4 C dyy 165 2.561106 7 C s Vector 536 Occ=0.000000D+00 E= 3.672233D+01 MO Center= -1.5D-01, -7.9D-02, -2.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.413645 5 C s 252 -5.121078 10 C s 122 4.418459 5 C s 223 4.286167 9 C s 248 -3.923766 10 C s 281 3.676595 11 C s 165 -3.515398 7 C s 118 -3.402970 5 C s 194 -3.245290 8 C s 97 -2.943472 4 C s Vector 537 Occ=0.000000D+00 E= 3.685206D+01 MO Center= -2.6D-01, -3.9D-02, -1.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.403607 5 C s 97 4.229564 4 C s 194 4.203794 8 C s 223 -3.617410 9 C s 165 -3.398990 7 C s 281 -3.226212 11 C s 190 3.165405 8 C s 93 2.990879 4 C s 219 -2.655325 9 C s 43 -2.513526 2 N s Vector 538 Occ=0.000000D+00 E= 5.106359D+01 MO Center= -1.8D-01, -1.3D+00, -3.7D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.520051 2 N s 35 4.160042 2 N s 310 -4.081013 12 N s 31 -3.470159 2 N s 426 -3.164942 16 N s 306 -2.784213 12 N s 302 2.279403 12 N s 58 -2.171853 2 N dzz 56 -2.142383 2 N dyy 53 -2.115270 2 N dxx Vector 539 Occ=0.000000D+00 E= 5.113049D+01 MO Center= 1.2D+00, 5.1D-01, 5.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.586672 12 N s 426 -5.048621 16 N s 306 4.291324 12 N s 302 -3.548750 12 N s 422 -2.987964 16 N s 418 2.573842 16 N s 324 -2.204530 12 N dxx 329 -2.174259 12 N dzz 327 -2.153773 12 N dyy 301 2.087063 12 N s Vector 540 Occ=0.000000D+00 E= 5.137386D+01 MO Center= -8.4D-01, 2.0D-01, -5.8D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.102677 16 N s 39 5.841377 2 N s 422 3.758445 16 N s 418 -3.280303 16 N s 35 3.089635 2 N s 310 2.920730 12 N s 31 -2.683961 2 N s 440 -2.175003 16 N dxx 445 -2.183491 16 N dzz 443 -2.141240 16 N dyy Vector 541 Occ=0.000000D+00 E= 6.759444D+01 MO Center= 3.2D+00, -1.6D-01, 1.1D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 8.542478 12 N s 339 4.996561 13 O s 368 5.008063 14 O s 343 -4.800236 13 O s 372 -4.441894 14 O s 257 -3.654569 10 C px 335 3.630243 13 O s 364 3.620646 14 O s 331 -3.043596 13 O s 360 -3.043137 14 O s Vector 542 Occ=0.000000D+00 E= 6.777394D+01 MO Center= -1.1D+00, -1.9D+00, -3.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.222151 2 N s 10 4.661635 1 O s 68 4.646792 3 O s 14 -4.598102 1 O s 72 -4.164309 3 O s 6 3.221590 1 O s 64 3.233899 3 O s 103 3.130859 4 C py 430 -3.020974 16 N s 2 -2.729165 1 O s Vector 543 Occ=0.000000D+00 E= 6.785922D+01 MO Center= -1.3D+00, 1.6D+00, 7.7D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.778770 16 N s 455 5.046561 17 O s 459 -4.973860 17 O s 43 4.637604 2 N s 484 4.039970 18 O s 488 -3.914345 18 O s 451 3.423713 17 O s 447 -2.893534 17 O s 223 -2.843300 9 C s 480 2.845683 18 O s Vector 544 Occ=0.000000D+00 E= 6.819902D+01 MO Center= -3.0D-01, 2.0D+00, 3.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.571132 15 O s 488 -6.472344 18 O s 484 5.203050 18 O s 430 4.863471 16 N s 223 4.257083 9 C s 393 3.802691 15 O s 389 -3.349951 15 O s 431 -3.153392 16 N px 480 3.117577 18 O s 194 -2.982062 8 C s Vector 545 Occ=0.000000D+00 E= 6.832938D+01 MO Center= 3.1D+00, -8.0D-02, 1.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 7.740128 13 O s 372 -7.735223 14 O s 339 -5.986571 13 O s 368 5.924026 14 O s 316 -5.279444 12 N py 335 -3.582357 13 O s 364 3.540025 14 O s 331 3.084625 13 O s 360 -3.050252 14 O s 317 2.752910 12 N pz Vector 546 Occ=0.000000D+00 E= 6.853315D+01 MO Center= -1.3D+00, -3.0D+00, -5.2D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.076256 1 O s 72 -9.081545 3 O s 68 6.481805 3 O s 44 -6.391112 2 N px 10 -6.252575 1 O s 45 3.571439 2 N py 64 3.579123 3 O s 6 -3.461134 1 O s 60 -3.132618 3 O s 2 3.028350 1 O s Vector 547 Occ=0.000000D+00 E= 6.877187D+01 MO Center= -9.6D-01, 2.5D+00, 2.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.201303 17 O s 488 -7.082420 18 O s 455 -6.632727 17 O s 484 5.151833 18 O s 431 -4.690367 16 N px 397 -4.385065 15 O s 432 -4.232927 16 N py 451 -3.382412 17 O s 447 3.029487 17 O s 433 -2.930186 16 N pz center of mass -------------- x = 0.05171791 y = 0.00686663 z = 0.04812882 moments of inertia (a.u.) ------------------ 4067.533894728969 -9.809400813589 -1067.203879104132 -9.809400813589 3679.763046863566 -343.513902526197 -1067.203879104132 -343.513902526197 6323.036051569948 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 -0.130400 -1.168205 -1.168205 2.206010 1 0 1 0 0.277461 -0.507878 -0.507878 1.293216 1 0 0 1 -0.571830 0.084963 0.084963 -0.741757 2 2 0 0 -105.648633 -806.697097 -806.697097 1507.745561 2 1 1 0 0.040859 -1.460241 -1.460241 2.961341 2 1 0 1 -9.770933 -282.438701 -282.438701 555.106470 2 0 2 0 -106.997305 -905.832494 -905.832494 1704.667683 2 0 1 1 -2.095328 -88.202145 -88.202145 174.308963 2 0 0 2 -76.621194 -236.446089 -236.446089 396.270985 Line search: step= 1.00 grad=-1.8D-03 hess= 4.4D-04 energy= -961.311440 mode=downhill new step= 2.02 predicted energy= -961.311892 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 7 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.50818510 -3.68589933 -0.19759517 2 N 7.0000 -1.12097611 -2.64361529 -0.48165865 3 O 8.0000 -2.27642264 -2.66298414 -0.95192880 4 C 6.0000 -0.50633505 -1.36623953 -0.26899490 5 C 6.0000 -1.25209652 -0.15323323 -0.73889933 6 H 1.0000 -2.28677400 -0.23591732 -0.41463395 7 C 6.0000 -1.24630850 -0.03174686 -2.27944701 8 C 6.0000 -0.67688663 1.06977682 -0.07283736 9 C 6.0000 0.64207295 1.13619191 0.41923331 10 C 6.0000 1.38467002 -0.07680127 0.49683765 11 C 6.0000 0.73544219 -1.31254876 0.27770167 12 N 7.0000 2.73665387 -0.10382868 0.95646747 13 O 8.0000 3.47084847 0.85459040 0.71178658 14 O 8.0000 3.13412811 -1.11621185 1.55464972 15 O 8.0000 1.15220638 2.26275633 0.88657377 16 N 7.0000 -1.49258578 2.18663630 -0.02940350 17 O 8.0000 -1.05279787 3.28654958 0.46918166 18 O 8.0000 -2.65652587 2.14518433 -0.47947642 19 H 1.0000 -1.71276558 -0.90367710 -2.73163129 20 H 1.0000 -0.21745897 0.04398087 -2.63480322 21 H 1.0000 -1.79411011 0.85571997 -2.58789222 22 H 1.0000 1.24895022 -2.21933404 0.54608366 23 H 1.0000 0.39047755 2.92047383 0.82458280 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1268.1833111221 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 2.0396296662 1.5115344414 -1.7637984800 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.86522E-07 Largest S eigenvalue : 5.53319E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.87D-07 9.68D-07 1.33D-06 2.07D-06 4.07D-06 5.53D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 11673.1 Time prior to 1st pass: 11673.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.3032569974 -2.23D+03 6.49D-04 5.98D-02 11763.3 d= 0,ls=0.0,diis 2 -961.3116936431 -8.44D-03 1.23D-04 1.34D-03 11856.9 d= 0,ls=0.0,diis 3 -961.3116108381 8.28D-05 7.42D-05 2.73D-03 11950.0 d= 0,ls=0.0,diis 4 -961.3118431936 -2.32D-04 2.90D-05 3.19D-04 12041.1 d= 0,ls=0.0,diis 5 -961.3118702317 -2.70D-05 9.89D-06 7.25D-05 12133.8 d= 0,ls=0.0,diis 6 -961.3118772515 -7.02D-06 4.45D-06 4.95D-06 12224.7 d= 0,ls=0.0,diis 7 -961.3118775671 -3.16D-07 2.31D-06 2.06D-06 12314.9 Total DFT energy = -961.311877567052 One electron energy = -3850.480550258015 Coulomb energy = 1742.220031537070 Exchange-Corr. energy = -121.234669968245 Nuclear repulsion energy = 1268.183311122138 Numeric. integr. density = 125.999996603535 Total iterative time = 641.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.906217D+01 MO Center= 1.2D+00, 2.3D+00, 8.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552721 15 O s 389 0.463117 15 O s 397 0.047742 15 O s 223 0.028934 9 C s Vector 2 Occ=2.000000D+00 E=-1.903951D+01 MO Center= -2.3D+00, -2.7D+00, -9.5D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552703 3 O s 60 0.463232 3 O s 72 -0.059076 3 O s 68 0.045750 3 O s 43 0.039129 2 N s 44 -0.030498 2 N px Vector 3 Occ=2.000000D+00 E=-1.903923D+01 MO Center= 3.5D+00, 8.5D-01, 7.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552687 13 O s 331 0.463267 13 O s 343 -0.054612 13 O s 339 0.043745 13 O s 314 0.037370 12 N s 316 0.025555 12 N py Vector 4 Occ=2.000000D+00 E=-1.903869D+01 MO Center= -1.1D+00, 3.3D+00, 4.7D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552716 17 O s 447 0.463197 17 O s 459 -0.061146 17 O s 455 0.047832 17 O s 430 0.045898 16 N s Vector 5 Occ=2.000000D+00 E=-1.903726D+01 MO Center= 3.1D+00, -1.1D+00, 1.6D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552690 14 O s 360 0.463269 14 O s 372 -0.052540 14 O s 368 0.043696 14 O s 314 0.037640 12 N s Vector 6 Occ=2.000000D+00 E=-1.903668D+01 MO Center= -5.1D-01, -3.7D+00, -2.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552700 1 O s 2 0.463240 1 O s 14 -0.060040 1 O s 10 0.045609 1 O s 43 0.043828 2 N s Vector 7 Occ=2.000000D+00 E=-1.903573D+01 MO Center= -2.7D+00, 2.1D+00, -4.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552708 18 O s 476 0.463224 18 O s 488 -0.059298 18 O s 484 0.046602 18 O s 430 0.043006 16 N s 431 -0.028332 16 N px Vector 8 Occ=2.000000D+00 E=-1.443600D+01 MO Center= 2.7D+00, -1.0D-01, 9.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559277 12 N s 302 0.457654 12 N s 310 0.050349 12 N s Vector 9 Occ=2.000000D+00 E=-1.443291D+01 MO Center= -1.1D+00, -2.6D+00, -4.8D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559281 2 N s 31 0.457670 2 N s 39 0.053755 2 N s Vector 10 Occ=2.000000D+00 E=-1.442857D+01 MO Center= -1.5D+00, 2.2D+00, -2.9D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559286 16 N s 418 0.457636 16 N s 426 0.054639 16 N s Vector 11 Occ=2.000000D+00 E=-1.018234D+01 MO Center= 6.4D-01, 1.1D+00, 4.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565312 9 C s 215 0.452718 9 C s 223 0.039161 9 C s 219 0.037503 9 C s Vector 12 Occ=2.000000D+00 E=-1.012312D+01 MO Center= 1.4D+00, -7.7D-02, 5.0D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.565177 10 C s 244 0.452407 10 C s 252 0.058087 10 C s 248 0.033610 10 C s 314 -0.028444 12 N s Vector 13 Occ=2.000000D+00 E=-1.012164D+01 MO Center= -6.8D-01, 1.1D+00, -7.3D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565242 8 C s 186 0.452430 8 C s 194 0.059563 8 C s 190 0.031649 8 C s Vector 14 Occ=2.000000D+00 E=-1.012007D+01 MO Center= -5.1D-01, -1.4D+00, -2.7D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565005 4 C s 89 0.452272 4 C s 97 0.064670 4 C s 43 -0.032801 2 N s 93 0.030991 4 C s Vector 15 Occ=2.000000D+00 E=-1.010722D+01 MO Center= 7.3D-01, -1.3D+00, 2.8D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564865 11 C s 273 0.452405 11 C s 277 0.040765 11 C s 281 0.034468 11 C s Vector 16 Occ=2.000000D+00 E=-1.010203D+01 MO Center= -1.3D+00, -1.5D-01, -7.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565322 5 C s 118 0.452491 5 C s 126 0.041137 5 C s 122 0.036674 5 C s 165 -0.026217 7 C s Vector 17 Occ=2.000000D+00 E=-1.006586D+01 MO Center= -1.2D+00, -3.2D-02, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565197 7 C s 157 0.452917 7 C s 165 0.065287 7 C s 161 0.030961 7 C s 169 0.028519 7 C s Vector 18 Occ=2.000000D+00 E=-1.107686D+00 MO Center= 3.0D+00, -9.3D-02, 1.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.391991 12 N s 335 0.269769 13 O s 364 0.256834 14 O s 310 0.168502 12 N s 339 0.155794 13 O s 368 0.151073 14 O s 302 -0.140165 12 N s 314 0.109139 12 N s 301 -0.092819 12 N s 331 -0.092420 13 O s Vector 19 Occ=2.000000D+00 E=-1.100367D+00 MO Center= -1.2D+00, -2.9D+00, -5.2D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.392962 2 N s 6 0.264760 1 O s 64 0.263352 3 O s 10 0.159457 1 O s 39 0.157173 2 N s 68 0.154296 3 O s 31 -0.139573 2 N s 43 0.100610 2 N s 30 -0.092346 2 N s 2 -0.090973 1 O s Vector 20 Occ=2.000000D+00 E=-1.091939D+00 MO Center= -1.6D+00, 2.4D+00, -2.6D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.388405 16 N s 480 0.269130 18 O s 451 0.251138 17 O s 426 0.166173 16 N s 484 0.166158 18 O s 455 0.147118 17 O s 418 -0.137960 16 N s 430 0.113936 16 N s 476 -0.092826 18 O s 417 -0.091152 16 N s Vector 21 Occ=2.000000D+00 E=-9.850352D-01 MO Center= 8.0D-01, 2.1D+00, 7.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.479514 15 O s 397 0.336770 15 O s 389 -0.163461 15 O s 219 0.157890 9 C s 223 0.149638 9 C s 388 -0.105868 15 O s 480 -0.097729 18 O s 225 -0.093149 9 C py 252 -0.087904 10 C s 215 -0.073970 9 C s Vector 22 Occ=2.000000D+00 E=-9.301829D-01 MO Center= 3.1D+00, -1.3D-01, 1.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 364 -0.359905 14 O s 335 0.354186 13 O s 368 -0.254609 14 O s 339 0.248167 13 O s 308 0.188795 12 N py 304 0.132570 12 N py 360 0.122605 14 O s 331 -0.120469 13 O s 309 -0.079434 12 N pz 359 0.079417 14 O s Vector 23 Occ=2.000000D+00 E=-9.249532D-01 MO Center= -1.3D+00, -3.0D+00, -5.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.358180 3 O s 6 0.356241 1 O s 68 -0.269435 3 O s 10 0.268031 1 O s 36 0.166367 2 N px 2 -0.122045 1 O s 60 0.122577 3 O s 32 0.115958 2 N px 37 -0.097342 2 N py 1 -0.079031 1 O s Vector 24 Occ=2.000000D+00 E=-9.131429D-01 MO Center= -1.5D+00, 2.5D+00, 6.6D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.374058 17 O s 480 -0.331343 18 O s 455 0.284801 17 O s 484 -0.255676 18 O s 423 0.141288 16 N px 447 -0.127676 17 O s 476 0.113499 18 O s 393 -0.109068 15 O s 424 0.100857 16 N py 419 0.097744 16 N px Vector 25 Occ=2.000000D+00 E=-7.913890D-01 MO Center= -3.8D-02, -1.7D-01, -2.4D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.218438 4 C s 248 0.199686 10 C s 190 0.196162 8 C s 277 0.196211 11 C s 122 0.175861 5 C s 219 0.137076 9 C s 393 -0.103508 15 O s 89 -0.080375 4 C s 397 -0.078578 15 O s 194 0.076632 8 C s Vector 26 Occ=2.000000D+00 E=-7.340947D-01 MO Center= -1.0D-02, 6.6D-01, 1.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.254217 8 C s 248 -0.216752 10 C s 430 -0.171192 16 N s 277 -0.160895 11 C s 422 0.134062 16 N s 480 -0.131267 18 O s 451 -0.128925 17 O s 424 -0.119774 16 N py 122 0.113963 5 C s 194 0.113035 8 C s Vector 27 Occ=2.000000D+00 E=-7.209982D-01 MO Center= 3.4D-02, -6.8D-01, -1.5D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.261201 4 C s 248 -0.192136 10 C s 43 -0.154309 2 N s 219 -0.150196 9 C s 37 0.124000 2 N py 35 0.120124 2 N s 64 -0.118952 3 O s 314 0.114690 12 N s 6 -0.110875 1 O s 252 -0.108810 10 C s Vector 28 Occ=2.000000D+00 E=-6.515226D-01 MO Center= -9.9D-01, -1.1D-01, -1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.292769 7 C s 122 0.240834 5 C s 422 -0.133638 16 N s 169 0.120091 7 C s 430 0.116587 16 N s 43 0.115308 2 N s 35 -0.109929 2 N s 451 0.108938 17 O s 157 -0.106814 7 C s 277 -0.105725 11 C s Vector 29 Occ=2.000000D+00 E=-6.205165D-01 MO Center= 7.6D-01, -1.0D-01, 3.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.218552 12 N s 219 -0.177432 9 C s 307 -0.146086 12 N px 335 -0.143216 13 O s 364 -0.143204 14 O s 249 0.141937 10 C px 277 -0.138885 11 C s 35 0.136097 2 N s 422 0.132775 16 N s 310 0.130527 12 N s Vector 30 Occ=2.000000D+00 E=-5.978877D-01 MO Center= 2.0D-01, -2.8D-01, 1.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 -0.285848 11 C s 219 0.276245 9 C s 35 0.170501 2 N s 64 -0.124972 3 O s 250 0.125436 10 C py 68 -0.113649 3 O s 393 -0.113437 15 O s 223 0.107331 9 C s 273 0.102631 11 C s 94 -0.093107 4 C px Vector 31 Occ=2.000000D+00 E=-5.519805D-01 MO Center= -7.7D-01, 1.2D-01, -1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.307218 7 C s 122 -0.205529 5 C s 422 0.112590 16 N s 157 -0.108161 7 C s 165 0.103173 7 C s 219 0.098298 9 C s 306 -0.096457 12 N s 125 -0.095491 5 C pz 126 -0.095807 5 C s 455 -0.092850 17 O s Vector 32 Occ=2.000000D+00 E=-5.106864D-01 MO Center= -2.7D-01, 1.4D+00, 1.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.200688 16 N s 480 -0.169419 18 O s 484 -0.165085 18 O s 220 0.151019 9 C px 395 -0.150404 15 O py 190 -0.146517 8 C s 194 -0.134508 8 C s 455 -0.126281 17 O s 426 0.120160 16 N s 122 0.110785 5 C s Vector 33 Occ=2.000000D+00 E=-4.789146D-01 MO Center= 8.2D-01, -5.7D-01, 2.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.223277 12 N s 339 -0.188206 13 O s 35 -0.180150 2 N s 248 -0.179345 10 C s 335 -0.179017 13 O s 68 0.167279 3 O s 368 -0.165714 14 O s 64 0.154874 3 O s 364 -0.155001 14 O s 93 0.140926 4 C s Vector 34 Occ=2.000000D+00 E=-4.520629D-01 MO Center= -2.1D-01, -2.1D-01, 1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.154329 3 O s 455 0.136214 17 O s 64 0.134029 3 O s 451 0.134246 17 O s 484 0.129693 18 O s 10 0.124336 1 O s 169 -0.124710 7 C s 368 0.124808 14 O s 35 -0.123675 2 N s 422 -0.122495 16 N s Vector 35 Occ=2.000000D+00 E=-4.421323D-01 MO Center= -3.6D-02, -2.5D-01, 9.4D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.176875 1 O s 395 0.167187 15 O py 6 0.164335 1 O s 451 -0.133852 17 O s 455 -0.126170 17 O s 277 -0.121967 11 C s 37 0.120109 2 N py 399 0.116731 15 O py 391 0.115130 15 O py 35 -0.105729 2 N s Vector 36 Occ=2.000000D+00 E=-4.374757D-01 MO Center= 9.6D-01, 5.9D-01, 4.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.141711 9 C py 430 0.140419 16 N s 309 -0.139429 12 N pz 424 0.121530 16 N py 250 -0.111296 10 C py 308 -0.103171 12 N py 488 -0.102800 18 O s 199 0.101358 8 C px 339 0.101458 13 O s 455 -0.101606 17 O s Vector 37 Occ=2.000000D+00 E=-4.199220D-01 MO Center= -2.5D-01, 1.1D-01, 8.1D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.230070 7 C s 425 -0.183548 16 N pz 130 -0.139182 5 C s 368 0.132985 14 O s 430 0.125813 16 N s 421 -0.120373 16 N pz 43 0.117780 2 N s 133 0.117936 5 C pz 364 0.115977 14 O s 429 -0.116063 16 N pz Vector 38 Occ=2.000000D+00 E=-4.157152D-01 MO Center= -6.9D-01, -1.4D+00, -2.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.259298 2 N pz 34 0.170369 2 N pz 42 0.167278 2 N pz 169 -0.127944 7 C s 9 0.126422 1 O pz 67 0.114912 3 O pz 424 0.098922 16 N py 13 0.095264 1 O pz 71 0.088843 3 O pz 307 -0.086491 12 N px Vector 39 Occ=2.000000D+00 E=-4.149288D-01 MO Center= 8.5D-01, 1.7D-01, 4.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.170421 12 N px 425 -0.147055 16 N pz 309 -0.129749 12 N pz 337 -0.123268 13 O py 303 0.112764 12 N px 367 -0.105281 14 O pz 314 0.098825 12 N s 421 -0.096803 16 N pz 313 -0.094857 12 N pz 429 -0.093577 16 N pz Vector 40 Occ=2.000000D+00 E=-4.091567D-01 MO Center= 9.9D-01, 7.0D-02, 4.8D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 0.216639 12 N pz 425 -0.151434 16 N pz 368 -0.146604 14 O s 305 0.142469 12 N pz 366 0.130032 14 O py 313 0.126998 12 N pz 364 -0.123615 14 O s 126 0.108572 5 C s 429 -0.101963 16 N pz 421 -0.099385 16 N pz Vector 41 Occ=2.000000D+00 E=-4.046516D-01 MO Center= -1.2D+00, -3.3D-01, -3.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 -0.170782 16 N px 36 0.168280 2 N px 484 -0.168706 18 O s 68 0.148614 3 O s 480 -0.142643 18 O s 64 0.122391 3 O s 419 -0.112875 16 N px 32 0.110696 2 N px 481 0.108104 18 O px 192 -0.105407 8 C py Vector 42 Occ=2.000000D+00 E=-3.933237D-01 MO Center= 2.1D+00, -2.6D-01, 6.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -0.223064 13 O s 308 0.219705 12 N py 335 -0.176775 13 O s 368 0.173973 14 O s 336 -0.146931 13 O px 304 0.143179 12 N py 364 0.129560 14 O s 337 -0.124936 13 O py 312 0.108321 12 N py 367 0.108831 14 O pz Vector 43 Occ=2.000000D+00 E=-3.919215D-01 MO Center= -1.4D+00, -3.0D-01, -3.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.173181 1 O s 484 -0.173478 18 O s 68 -0.162204 3 O s 423 -0.156641 16 N px 36 -0.155017 2 N px 8 -0.143030 1 O py 169 0.138340 7 C s 455 0.135298 17 O s 481 0.134728 18 O px 65 0.133217 3 O px Vector 44 Occ=2.000000D+00 E=-3.710093D-01 MO Center= -5.5D-01, 7.0D-01, -1.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.150093 15 O px 481 -0.138041 18 O px 397 0.135911 15 O s 484 0.131555 18 O s 124 0.123647 5 C py 430 0.122337 16 N s 393 0.120990 15 O s 398 0.115999 15 O px 390 0.105235 15 O px 425 0.105690 16 N pz Vector 45 Occ=2.000000D+00 E=-3.455350D-01 MO Center= -3.5D-01, -3.0D-01, -6.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 0.143235 7 C px 123 0.137182 5 C px 278 0.125126 11 C px 250 -0.120650 10 C py 147 -0.103582 6 H s 158 0.102871 7 C px 119 0.096346 5 C px 515 0.096764 20 H s 274 0.091656 11 C px 279 0.091128 11 C py Vector 46 Occ=2.000000D+00 E=-3.287332D-01 MO Center= 1.1D-01, 2.2D-01, -2.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 -0.143823 11 C py 250 0.132980 10 C py 222 -0.117167 9 C pz 125 -0.116270 5 C pz 396 -0.111661 15 O pz 164 0.107843 7 C pz 395 0.104760 15 O py 275 -0.102773 11 C py 169 0.100797 7 C s 400 -0.100106 15 O pz Vector 47 Occ=2.000000D+00 E=-3.212601D-01 MO Center= 2.1D-01, 5.4D-01, -1.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.211377 15 O pz 400 0.178269 15 O pz 392 0.144823 15 O pz 279 -0.118417 11 C py 163 -0.116470 7 C py 222 0.107152 9 C pz 221 -0.101276 9 C py 535 0.093885 22 H s 525 -0.090665 21 H s 159 -0.083983 7 C py Vector 48 Occ=2.000000D+00 E=-3.142540D-01 MO Center= -8.4D-03, 1.0D+00, -4.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.219581 15 O px 398 0.175792 15 O px 390 0.152171 15 O px 397 0.141795 15 O s 505 0.138932 19 H s 222 -0.127785 9 C pz 164 -0.119869 7 C pz 396 -0.105491 15 O pz 504 0.103800 19 H s 393 0.102051 15 O s Vector 49 Occ=2.000000D+00 E=-2.893162D-01 MO Center= -4.4D-01, 3.0D-01, -8.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.219699 7 C s 125 -0.190651 5 C pz 164 0.164894 7 C pz 515 -0.147334 20 H s 396 0.140716 15 O pz 430 0.137455 16 N s 121 -0.127101 5 C pz 130 -0.123721 5 C s 400 0.124275 15 O pz 133 0.122696 5 C pz Vector 50 Occ=2.000000D+00 E=-2.719158D-01 MO Center= -9.0D-01, 6.0D-02, -1.2D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.195712 7 C py 525 0.166971 21 H s 124 -0.153681 5 C py 167 0.143841 7 C py 159 0.141518 7 C py 505 -0.135941 19 H s 128 -0.125547 5 C py 524 0.120676 21 H s 394 0.118906 15 O px 120 -0.103295 5 C py Vector 51 Occ=2.000000D+00 E=-2.562908D-01 MO Center= -8.3D-01, 1.5D-01, -9.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.195086 5 C px 162 -0.167627 7 C px 515 -0.150256 20 H s 127 0.148913 5 C px 147 -0.148775 6 H s 119 0.133825 5 C px 158 -0.120632 7 C px 166 -0.119708 7 C px 146 -0.113849 6 H s 514 -0.107110 20 H s Vector 52 Occ=2.000000D+00 E=-2.281019D-01 MO Center= 6.3D-01, -4.4D-01, 1.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.202106 11 C pz 251 0.166504 10 C pz 169 -0.162580 7 C s 284 0.144276 11 C pz 255 0.137480 10 C pz 396 -0.137122 15 O pz 276 0.133082 11 C pz 400 -0.127639 15 O pz 96 0.123827 4 C pz 247 0.108958 10 C pz Vector 53 Occ=2.000000D+00 E=-2.117796D-01 MO Center= 8.5D-02, 7.4D-01, 3.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.200471 16 N s 452 -0.168888 17 O px 336 0.161592 13 O px 456 -0.159468 17 O px 453 0.146407 17 O py 169 0.144786 7 C s 482 0.144889 18 O py 340 0.143429 13 O px 365 0.139688 14 O px 486 0.135355 18 O py Vector 54 Occ=2.000000D+00 E=-2.014677D-01 MO Center= -9.1D-01, -1.1D+00, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.246511 2 N s 66 -0.220777 3 O py 70 -0.207913 3 O py 8 -0.170363 1 O py 62 -0.155316 3 O py 12 -0.148100 1 O py 430 -0.144847 16 N s 482 -0.141778 18 O py 486 -0.132420 18 O py 7 -0.127453 1 O px Vector 55 Occ=2.000000D+00 E=-1.993547D-01 MO Center= -1.4D+00, 1.8D+00, -4.6D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.264501 17 O pz 458 0.250097 17 O pz 483 -0.241411 18 O pz 487 -0.220950 18 O pz 450 0.182389 17 O pz 479 -0.166369 18 O pz 133 -0.100416 5 C pz 452 -0.100223 17 O px 453 -0.099131 17 O py 456 -0.094425 17 O px Vector 56 Occ=2.000000D+00 E=-1.978125D-01 MO Center= 1.5D+00, -9.9D-01, 5.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 0.247597 12 N s 338 0.207750 13 O pz 365 0.204266 14 O px 257 -0.201645 10 C px 342 0.191846 13 O pz 369 0.190355 14 O px 367 -0.145774 14 O pz 9 0.143552 1 O pz 334 0.143293 13 O pz 361 0.142901 14 O px Vector 57 Occ=2.000000D+00 E=-1.967447D-01 MO Center= -2.3D-01, -1.8D+00, -7.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.237818 1 O pz 67 -0.225694 3 O pz 13 0.217851 1 O pz 71 -0.208698 3 O pz 5 0.163685 1 O pz 63 -0.155396 3 O pz 367 0.142694 14 O pz 338 -0.133774 13 O pz 371 0.132138 14 O pz 257 0.129686 10 C px Vector 58 Occ=2.000000D+00 E=-1.947002D-01 MO Center= 1.4D+00, 2.4D-01, 6.7D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.183055 13 O px 430 -0.179494 16 N s 365 0.165066 14 O px 367 0.163185 14 O pz 340 0.160757 13 O px 369 0.152410 14 O px 371 0.146772 14 O pz 252 0.139593 10 C s 482 -0.131562 18 O py 332 0.129147 13 O px Vector 59 Occ=2.000000D+00 E=-1.823354D-01 MO Center= 6.9D-02, 1.4D+00, 3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.255464 18 O py 486 0.242314 18 O py 452 0.198588 17 O px 456 0.184724 17 O px 478 0.177724 18 O py 488 -0.148215 18 O s 365 0.138137 14 O px 448 0.138018 17 O px 369 0.134576 14 O px 132 -0.131204 5 C py Vector 60 Occ=2.000000D+00 E=-1.772680D-01 MO Center= -1.2D+00, -2.8D+00, -5.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.302251 3 O py 70 0.289424 3 O py 7 -0.265451 1 O px 11 -0.241241 1 O px 62 0.209993 3 O py 72 0.193743 3 O s 3 -0.185955 1 O px 44 0.180409 2 N px 14 -0.142276 1 O s 9 -0.119251 1 O pz Vector 61 Occ=2.000000D+00 E=-1.731597D-01 MO Center= 1.2D+00, 8.4D-01, 6.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 0.192803 14 O px 369 0.190724 14 O px 482 -0.191222 18 O py 486 -0.182494 18 O py 336 -0.170540 13 O px 337 0.170376 13 O py 340 -0.168715 13 O px 452 -0.162502 17 O px 456 -0.151594 17 O px 341 0.144791 13 O py Vector 62 Occ=2.000000D+00 E=-1.578381D-01 MO Center= -2.8D-01, 6.6D-01, 1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.196876 8 C pz 396 -0.188752 15 O pz 400 -0.183802 15 O pz 197 0.161308 8 C pz 201 0.143370 8 C pz 189 0.129159 8 C pz 392 -0.129401 15 O pz 96 -0.127218 4 C pz 222 0.125695 9 C pz 132 -0.124588 5 C py Vector 63 Occ=2.000000D+00 E=-1.035776D-01 MO Center= 4.6D-02, -6.8D-02, 2.3D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.207662 10 C pz 255 0.207756 10 C pz 100 -0.178170 4 C pz 96 -0.171789 4 C pz 197 -0.163299 8 C pz 193 -0.154693 8 C pz 247 0.136021 10 C pz 92 -0.112431 4 C pz 487 0.107281 18 O pz 338 -0.106296 13 O pz Vector 64 Occ=0.000000D+00 E= 8.515905D-03 MO Center= -5.9D-01, -7.8D-01, -1.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.229382 2 N pz 288 -0.217909 11 C pz 507 0.210354 19 H s 38 0.204593 2 N pz 284 -0.199122 11 C pz 43 0.186578 2 N s 226 0.178077 9 C pz 71 -0.174998 3 O pz 280 -0.170697 11 C pz 13 -0.162172 1 O pz Vector 65 Occ=0.000000D+00 E= 1.927823D-02 MO Center= 1.1D+00, 3.4D-01, 5.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 313 0.250562 12 N pz 309 0.217973 12 N pz 149 -0.215888 6 H s 133 0.208070 5 C pz 199 0.201152 8 C px 131 -0.199939 5 C px 126 0.197055 5 C s 429 0.189327 16 N pz 342 -0.182631 13 O pz 317 0.170390 12 N pz Vector 66 Occ=0.000000D+00 E= 7.068032D-02 MO Center= 2.5D-01, -9.3D-02, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 2.763885 7 C s 130 -0.870337 5 C s 527 -0.664794 21 H s 507 -0.614086 19 H s 133 0.552798 5 C pz 259 -0.366707 10 C pz 149 0.338817 6 H s 165 0.338075 7 C s 433 -0.315044 16 N pz 172 0.292541 7 C pz Vector 67 Occ=0.000000D+00 E= 8.950567D-02 MO Center= -5.2D-01, 8.5D-04, -2.4D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.548502 7 C s 133 4.625236 5 C pz 130 -4.134574 5 C s 517 -2.439611 20 H s 102 2.070476 4 C px 172 1.949223 7 C pz 199 1.843332 8 C px 131 -1.618467 5 C px 43 1.509968 2 N s 430 1.515514 16 N s Vector 68 Occ=0.000000D+00 E= 1.074923D-01 MO Center= -4.5D-01, 1.0D+00, -2.7D-03, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.459808 7 C s 130 -4.431876 5 C s 149 2.671777 6 H s 133 2.461580 5 C pz 200 2.283166 8 C py 314 -2.269302 12 N s 131 2.211349 5 C px 547 2.091928 23 H s 229 -2.077511 9 C py 172 1.804894 7 C pz Vector 69 Occ=0.000000D+00 E= 1.127559D-01 MO Center= 7.1D-01, -6.4D-01, 7.1D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.796762 22 H s 287 5.062449 11 C py 103 -3.051103 4 C py 229 2.945462 9 C py 286 -2.524642 11 C px 169 2.389932 7 C s 43 -2.162626 2 N s 547 -2.165170 23 H s 527 -2.133268 21 H s 132 2.081675 5 C py Vector 70 Occ=0.000000D+00 E= 1.148250D-01 MO Center= -1.6D+00, 4.3D-03, -1.2D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.643665 6 H s 131 3.194389 5 C px 517 -2.642575 20 H s 130 -2.363916 5 C s 169 2.149182 7 C s 430 2.013405 16 N s 507 1.582323 19 H s 256 -1.517734 10 C s 527 1.208284 21 H s 201 1.181505 8 C pz Vector 71 Occ=0.000000D+00 E= 1.280047D-01 MO Center= -4.7D-01, -4.1D-01, -1.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 1.450344 16 N s 104 1.241420 4 C pz 130 -1.210967 5 C s 169 1.162055 7 C s 199 1.006729 8 C px 527 0.962239 21 H s 517 -0.954378 20 H s 43 0.906709 2 N s 314 0.857600 12 N s 286 0.751676 11 C px Vector 72 Occ=0.000000D+00 E= 1.334719D-01 MO Center= -1.2D+00, 3.8D-01, -1.9D+00, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 5.220389 19 H s 149 -2.545934 6 H s 131 -2.472377 5 C px 517 -2.473504 20 H s 547 2.373571 23 H s 527 -2.123392 21 H s 169 -1.971378 7 C s 171 1.794913 7 C py 229 -1.477628 9 C py 200 -1.407663 8 C py Vector 73 Occ=0.000000D+00 E= 1.338720D-01 MO Center= -3.2D-01, -4.5D-01, -1.2D+00, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 4.852001 22 H s 527 4.670500 21 H s 131 -4.014454 5 C px 517 -3.753714 20 H s 149 -2.887787 6 H s 287 2.415189 11 C py 43 2.223533 2 N s 170 2.214089 7 C px 286 -2.078642 11 C px 430 1.775183 16 N s Vector 74 Occ=0.000000D+00 E= 1.511156D-01 MO Center= 8.5D-01, -2.9D-01, 1.4D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 9.735147 10 C px 169 7.066883 7 C s 314 -6.631219 12 N s 199 6.508046 8 C px 102 6.431393 4 C px 430 5.882936 16 N s 43 5.663770 2 N s 103 4.262741 4 C py 130 -4.207262 5 C s 200 -3.248599 8 C py Vector 75 Occ=0.000000D+00 E= 1.569776D-01 MO Center= -8.2D-01, 3.2D-01, 2.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.129778 7 C s 130 -8.477477 5 C s 430 7.849900 16 N s 43 7.103565 2 N s 133 5.195502 5 C pz 102 5.056564 4 C px 199 4.985230 8 C px 256 -3.942607 10 C s 101 -3.827233 4 C s 198 -3.327427 8 C s Vector 76 Occ=0.000000D+00 E= 1.623920D-01 MO Center= -5.3D-01, 3.3D-02, -2.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.634790 7 C s 133 12.609611 5 C pz 130 -11.023911 5 C s 172 8.061899 7 C pz 102 5.927803 4 C px 199 5.831984 8 C px 131 -5.360692 5 C px 149 -5.106966 6 H s 517 -4.508778 20 H s 430 4.139906 16 N s Vector 77 Occ=0.000000D+00 E= 1.702520D-01 MO Center= -1.1D-01, 1.9D-02, -9.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 5.351287 5 C py 171 -3.645170 7 C py 314 -3.073936 12 N s 527 2.587477 21 H s 257 2.173260 10 C px 229 -2.056818 9 C py 14 1.956272 1 O s 432 1.889762 16 N py 401 1.800900 15 O s 45 1.783530 2 N py Vector 78 Occ=0.000000D+00 E= 1.730030D-01 MO Center= -7.4D-01, -5.7D-02, -8.2D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.420115 8 C py 103 6.654272 4 C py 430 -6.310148 16 N s 43 5.398783 2 N s 527 -4.266221 21 H s 132 -3.992532 5 C py 507 3.960838 19 H s 199 -3.343561 8 C px 537 3.280488 22 H s 171 3.025749 7 C py Vector 79 Occ=0.000000D+00 E= 1.838540D-01 MO Center= 3.5D-02, 1.4D-02, -4.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.879759 7 C s 133 4.459259 5 C pz 130 -3.314617 5 C s 229 -3.025524 9 C py 200 2.508284 8 C py 259 -2.339128 10 C pz 102 2.148372 4 C px 507 -2.104048 19 H s 171 -1.973005 7 C py 288 1.784748 11 C pz Vector 80 Occ=0.000000D+00 E= 1.876005D-01 MO Center= 7.4D-01, 7.2D-06, 7.8D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.853429 7 C s 130 -7.271354 5 C s 133 4.999882 5 C pz 430 4.651394 16 N s 199 4.340685 8 C px 256 -3.765222 10 C s 101 -3.439905 4 C s 102 3.448378 4 C px 198 -3.282509 8 C s 285 -3.223273 11 C s Vector 81 Occ=0.000000D+00 E= 2.005617D-01 MO Center= 4.9D-01, 5.8D-01, 1.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 5.586285 5 C py 229 4.857992 9 C py 314 4.695403 12 N s 287 4.576355 11 C py 257 -4.280369 10 C px 103 -3.707262 4 C py 537 3.639582 22 H s 343 -3.554077 13 O s 228 3.055643 9 C px 199 -2.951913 8 C px Vector 82 Occ=0.000000D+00 E= 2.022532D-01 MO Center= 1.3D-01, -1.4D-02, 3.6D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.232925 2 N s 169 -5.069081 7 C s 103 3.819289 4 C py 230 3.012770 9 C pz 14 -2.964796 1 O s 102 2.647781 4 C px 132 2.658566 5 C py 287 -2.602359 11 C py 517 2.471816 20 H s 72 -2.423173 3 O s Vector 83 Occ=0.000000D+00 E= 2.071110D-01 MO Center= -2.9D-01, -4.3D-01, -1.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.043573 7 C s 43 3.569829 2 N s 132 -3.518999 5 C py 430 -3.166135 16 N s 287 -2.866409 11 C py 14 -2.798632 1 O s 527 -2.636715 21 H s 200 2.604115 8 C py 537 -2.347371 22 H s 171 2.313561 7 C py Vector 84 Occ=0.000000D+00 E= 2.086621D-01 MO Center= -2.5D-01, -2.3D-01, -7.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.132042 7 C s 314 8.502222 12 N s 133 6.846618 5 C pz 257 -6.282348 10 C px 130 -4.780576 5 C s 131 -4.206318 5 C px 517 -3.439296 20 H s 228 3.008272 9 C px 372 -2.889026 14 O s 43 2.642919 2 N s Vector 85 Occ=0.000000D+00 E= 2.165368D-01 MO Center= 3.0D-01, -6.9D-01, -2.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.145658 7 C s 130 -6.690302 5 C s 199 5.443575 8 C px 287 5.400443 11 C py 537 4.983669 22 H s 133 4.333632 5 C pz 430 4.200942 16 N s 257 3.653226 10 C px 286 -3.532602 11 C px 102 3.178306 4 C px Vector 86 Occ=0.000000D+00 E= 2.200633D-01 MO Center= -7.9D-01, -8.7D-01, -7.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.350433 7 C s 286 -4.603603 11 C px 133 3.911721 5 C pz 287 3.774286 11 C py 149 -3.357784 6 H s 527 -3.242226 21 H s 103 -3.185609 4 C py 537 3.192696 22 H s 131 -3.118505 5 C px 132 2.827216 5 C py Vector 87 Occ=0.000000D+00 E= 2.250207D-01 MO Center= -9.2D-01, 6.2D-01, -4.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.687070 7 C s 130 -11.547736 5 C s 131 6.786431 5 C px 172 5.912699 7 C pz 201 5.026271 8 C pz 149 4.965990 6 H s 101 -4.324690 4 C s 198 -4.307108 8 C s 133 3.997110 5 C pz 227 -3.984192 9 C s Vector 88 Occ=0.000000D+00 E= 2.284726D-01 MO Center= -2.2D-01, -3.3D-01, -4.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.772226 22 H s 287 5.295047 11 C py 286 -4.811241 11 C px 43 -4.657728 2 N s 131 -3.972273 5 C px 149 -3.678948 6 H s 430 -3.644771 16 N s 507 3.261899 19 H s 103 -3.152354 4 C py 257 2.933980 10 C px Vector 89 Occ=0.000000D+00 E= 2.357105D-01 MO Center= 2.5D-01, -3.0D-01, 4.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 8.282908 12 N s 259 -6.776720 10 C pz 169 -6.397513 7 C s 229 6.319852 9 C py 102 -5.235456 4 C px 257 -4.588081 10 C px 372 -4.455771 14 O s 200 -4.387242 8 C py 103 -3.576349 4 C py 430 3.442448 16 N s Vector 90 Occ=0.000000D+00 E= 2.425413D-01 MO Center= 5.2D-01, -2.5D-01, 9.3D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 201 6.714227 8 C pz 200 -6.021682 8 C py 169 -5.839489 7 C s 230 -5.598386 9 C pz 133 -4.118465 5 C pz 372 -3.846883 14 O s 314 3.560039 12 N s 104 -2.780561 4 C pz 14 -2.543506 1 O s 229 2.460094 9 C py Vector 91 Occ=0.000000D+00 E= 2.447624D-01 MO Center= -4.0D-01, 5.1D-01, -1.0D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.242027 7 C s 130 -6.535240 5 C s 430 -6.344232 16 N s 200 6.281506 8 C py 133 6.091273 5 C pz 517 5.332708 20 H s 507 -5.007713 19 H s 488 4.951516 18 O s 131 4.909990 5 C px 314 4.625081 12 N s Vector 92 Occ=0.000000D+00 E= 2.472567D-01 MO Center= 2.8D-01, 3.4D-01, -4.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.351988 2 N s 131 -6.505004 5 C px 430 5.513327 16 N s 102 5.338653 4 C px 103 4.990998 4 C py 229 -4.788616 9 C py 287 -4.451431 11 C py 517 -4.353131 20 H s 170 4.300815 7 C px 507 3.841528 19 H s Vector 93 Occ=0.000000D+00 E= 2.515236D-01 MO Center= -7.1D-01, -2.8D-01, -1.0D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.441118 7 C s 527 6.831799 21 H s 130 -6.286757 5 C s 430 -5.916918 16 N s 14 -5.713221 1 O s 200 5.675050 8 C py 133 5.510688 5 C pz 43 5.244502 2 N s 44 4.831909 2 N px 72 4.824517 3 O s Vector 94 Occ=0.000000D+00 E= 2.541019D-01 MO Center= 1.7D-01, 6.8D-01, -1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.230501 16 N s 199 6.585511 8 C px 131 -6.266705 5 C px 229 6.270117 9 C py 316 6.277448 12 N py 200 -6.175687 8 C py 287 5.881864 11 C py 343 -5.742551 13 O s 258 -5.558614 10 C py 170 5.497082 7 C px Vector 95 Occ=0.000000D+00 E= 2.564457D-01 MO Center= -2.1D-01, -3.7D-01, 7.0D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.829385 7 C s 257 11.083732 10 C px 133 10.608466 5 C pz 199 8.891691 8 C px 228 -6.621219 9 C px 314 -6.197976 12 N s 102 5.962297 4 C px 130 -5.823816 5 C s 288 5.719980 11 C pz 149 5.356981 6 H s Vector 96 Occ=0.000000D+00 E= 2.610133D-01 MO Center= 6.3D-01, -3.3D-01, -2.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 9.658960 12 N s 169 -5.718122 7 C s 537 -5.261016 22 H s 430 4.768977 16 N s 200 -4.726259 8 C py 488 -4.736836 18 O s 199 3.961434 8 C px 431 -3.806570 16 N px 228 -3.718274 9 C px 133 -3.500846 5 C pz Vector 97 Occ=0.000000D+00 E= 2.617777D-01 MO Center= -3.5D-01, 6.2D-01, -4.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 9.962973 12 N s 257 -9.451403 10 C px 228 9.187308 9 C px 131 8.124302 5 C px 459 -7.433141 17 O s 43 -6.821707 2 N s 169 6.517653 7 C s 431 5.743251 16 N px 133 5.702206 5 C pz 432 5.199769 16 N py Vector 98 Occ=0.000000D+00 E= 2.712438D-01 MO Center= -4.7D-01, -2.1D-01, -3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 25.370129 7 C s 130 -11.490911 5 C s 133 8.194807 5 C pz 172 7.839472 7 C pz 103 -6.672309 4 C py 287 5.316993 11 C py 286 5.089770 11 C px 200 -4.394339 8 C py 430 4.271390 16 N s 132 4.203520 5 C py Vector 99 Occ=0.000000D+00 E= 2.813129D-01 MO Center= -5.9D-01, 4.0D-01, -9.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 19.326657 16 N s 200 -11.990945 8 C py 199 9.502322 8 C px 103 -8.970265 4 C py 169 8.688125 7 C s 43 -7.740908 2 N s 130 -5.417300 5 C s 459 -5.419560 17 O s 132 4.554704 5 C py 14 4.012630 1 O s Vector 100 Occ=0.000000D+00 E= 2.856779D-01 MO Center= -5.0D-01, -1.6D-01, -3.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.205995 2 N s 430 8.137467 16 N s 131 5.562793 5 C px 314 5.365016 12 N s 149 5.140844 6 H s 316 4.886201 12 N py 256 -4.731175 10 C s 14 -4.568663 1 O s 200 -4.482536 8 C py 343 -4.423300 13 O s Vector 101 Occ=0.000000D+00 E= 2.870597D-01 MO Center= -5.6D-01, -1.2D-01, -7.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 46.774047 7 C s 130 -21.557348 5 C s 133 21.307831 5 C pz 43 17.444974 2 N s 430 13.958479 16 N s 172 12.386354 7 C pz 199 10.114243 8 C px 102 10.058670 4 C px 132 -9.828122 5 C py 101 -8.668586 4 C s Vector 102 Occ=0.000000D+00 E= 2.947256D-01 MO Center= -7.5D-01, -5.6D-01, -4.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -7.476787 16 N s 130 7.116390 5 C s 488 5.635671 18 O s 102 -5.469087 4 C px 199 -5.277622 8 C px 314 -5.139567 12 N s 286 4.711004 11 C px 372 4.432091 14 O s 431 4.278500 16 N px 316 4.248300 12 N py Vector 103 Occ=0.000000D+00 E= 2.949794D-01 MO Center= -5.9D-01, -5.7D-01, -3.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.731694 2 N s 103 15.398870 4 C py 102 8.985076 4 C px 104 8.569466 4 C pz 257 6.434116 10 C px 72 -6.025121 3 O s 287 -5.980060 11 C py 132 -5.689236 5 C py 133 -4.934722 5 C pz 200 4.704373 8 C py Vector 104 Occ=0.000000D+00 E= 2.972460D-01 MO Center= 8.2D-01, -1.1D-01, 1.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 23.654046 10 C px 314 -22.941263 12 N s 169 14.903432 7 C s 102 13.420608 4 C px 286 -10.632381 11 C px 199 10.543956 8 C px 430 8.360980 16 N s 43 8.243529 2 N s 343 8.241379 13 O s 133 8.090803 5 C pz Vector 105 Occ=0.000000D+00 E= 2.995182D-01 MO Center= -3.3D-01, 1.6D-01, -7.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 7.000617 5 C pz 430 6.955923 16 N s 229 6.271005 9 C py 104 -5.266865 4 C pz 199 4.375103 8 C px 258 -4.348698 10 C py 169 4.159636 7 C s 287 3.922040 11 C py 230 3.848481 9 C pz 488 -3.328011 18 O s Vector 106 Occ=0.000000D+00 E= 3.030635D-01 MO Center= -2.6D-01, -7.5D-01, -4.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.579731 7 C s 133 16.326448 5 C pz 314 12.814573 12 N s 130 -10.961958 5 C s 44 -8.799098 2 N px 200 8.078040 8 C py 430 -7.871811 16 N s 257 -7.570017 10 C px 259 -7.287379 10 C pz 14 7.194818 1 O s Vector 107 Occ=0.000000D+00 E= 3.120629D-01 MO Center= 6.6D-01, -5.2D-02, 4.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.642607 12 N s 430 -13.624340 16 N s 257 -10.224039 10 C px 200 9.117363 8 C py 199 -8.088033 8 C px 43 -7.958520 2 N s 488 5.692961 18 O s 103 -5.604990 4 C py 229 -5.466210 9 C py 252 -4.710377 10 C s Vector 108 Occ=0.000000D+00 E= 3.195601D-01 MO Center= -5.8D-01, 2.0D-01, 1.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.893903 2 N s 102 10.363324 4 C px 132 9.635711 5 C py 286 -8.606384 11 C px 431 8.038620 16 N px 72 -7.776383 3 O s 459 -7.412772 17 O s 131 -7.353307 5 C px 44 -6.966820 2 N px 104 6.696309 4 C pz Vector 109 Occ=0.000000D+00 E= 3.215321D-01 MO Center= 4.4D-01, -7.0D-01, -3.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.263722 7 C s 430 11.176530 16 N s 130 -5.607998 5 C s 103 -5.493078 4 C py 199 5.291968 8 C px 43 -4.951269 2 N s 200 -4.939483 8 C py 131 -4.388414 5 C px 133 4.231970 5 C pz 102 3.390172 4 C px Vector 110 Occ=0.000000D+00 E= 3.286870D-01 MO Center= -5.0D-01, 2.0D-01, -3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -12.327967 16 N s 200 11.518980 8 C py 132 -9.933603 5 C py 43 8.685276 2 N s 103 8.331158 4 C py 459 6.808186 17 O s 14 -4.341031 1 O s 432 -4.255188 16 N py 171 3.980555 7 C py 229 -3.689494 9 C py Vector 111 Occ=0.000000D+00 E= 3.324768D-01 MO Center= -1.3D-01, -1.0D-01, -3.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.173637 7 C s 43 14.359054 2 N s 130 -11.867894 5 C s 133 10.447042 5 C pz 199 6.275862 8 C px 172 5.950314 7 C pz 102 5.685708 4 C px 256 -5.329851 10 C s 101 -5.144123 4 C s 314 4.741525 12 N s Vector 112 Occ=0.000000D+00 E= 3.369963D-01 MO Center= -1.9D-01, 2.6D-01, -1.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.137795 7 C s 430 18.693248 16 N s 130 -13.860747 5 C s 133 12.966210 5 C pz 199 12.902749 8 C px 172 7.481114 7 C pz 256 -6.584124 10 C s 200 -6.071580 8 C py 258 -5.593795 10 C py 229 5.354914 9 C py Vector 113 Occ=0.000000D+00 E= 3.453257D-01 MO Center= -3.7D-01, 2.8D-01, -9.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.316240 16 N s 133 3.910889 5 C pz 194 -3.791847 8 C s 104 -3.564933 4 C pz 169 3.490987 7 C s 201 -3.377556 8 C pz 459 -2.875345 17 O s 102 -2.844488 4 C px 200 -2.719868 8 C py 431 2.659964 16 N px Vector 114 Occ=0.000000D+00 E= 3.532035D-01 MO Center= 2.3D-01, 2.0D-01, 1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.959910 7 C s 43 11.787919 2 N s 133 8.911592 5 C pz 130 -7.516912 5 C s 228 6.671302 9 C px 431 5.004306 16 N px 257 -4.699567 10 C px 102 4.098072 4 C px 200 4.036574 8 C py 459 -3.899172 17 O s Vector 115 Occ=0.000000D+00 E= 3.562486D-01 MO Center= 7.4D-01, -3.3D-02, 6.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 9.793336 5 C pz 169 9.327461 7 C s 316 -8.577229 12 N py 228 7.710393 9 C px 372 -6.105250 14 O s 257 -5.870735 10 C px 258 4.817206 10 C py 343 4.809764 13 O s 199 -4.732197 8 C px 104 -4.246426 4 C pz Vector 116 Occ=0.000000D+00 E= 3.572984D-01 MO Center= 2.9D-01, 4.8D-01, 2.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -8.222014 12 N s 132 7.513894 5 C py 430 -7.424518 16 N s 488 5.743992 18 O s 372 4.682844 14 O s 431 4.330914 16 N px 229 -4.260819 9 C py 432 4.236954 16 N py 43 4.176153 2 N s 316 3.742588 12 N py Vector 117 Occ=0.000000D+00 E= 3.670096D-01 MO Center= -3.4D-01, -2.0D-01, -1.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 19.567840 16 N s 169 9.296696 7 C s 132 -9.104482 5 C py 199 7.140141 8 C px 201 6.811863 8 C pz 200 -6.620304 8 C py 287 6.533298 11 C py 171 6.409325 7 C py 130 -6.082509 5 C s 44 6.043136 2 N px Vector 118 Occ=0.000000D+00 E= 3.682562D-01 MO Center= 1.2D-01, -3.7D-01, 4.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 9.263490 10 C px 287 -9.255991 11 C py 199 6.551291 8 C px 430 5.854080 16 N s 431 -5.668936 16 N px 228 -5.636803 9 C px 488 -5.079745 18 O s 131 5.026550 5 C px 43 -4.897012 2 N s 132 -4.682817 5 C py Vector 119 Occ=0.000000D+00 E= 3.765980D-01 MO Center= -7.5D-01, -2.6D-04, -2.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.384148 2 N s 103 8.746580 4 C py 430 7.780054 16 N s 130 -7.250641 5 C s 229 -7.071622 9 C py 258 6.267638 10 C py 102 6.058088 4 C px 132 -5.772529 5 C py 101 -4.761686 4 C s 104 4.771784 4 C pz Vector 120 Occ=0.000000D+00 E= 3.787975D-01 MO Center= -3.7D-01, -2.1D-01, 4.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.659297 2 N s 132 9.521115 5 C py 314 9.230516 12 N s 44 -8.277343 2 N px 102 8.066863 4 C px 72 -6.914171 3 O s 200 -6.634622 8 C py 229 5.094377 9 C py 45 4.572643 2 N py 432 4.389453 16 N py Vector 121 Occ=0.000000D+00 E= 3.815431D-01 MO Center= 4.7D-02, -2.7D-01, -5.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.126087 7 C s 430 -5.090881 16 N s 259 4.706996 10 C pz 102 4.386042 4 C px 286 -4.294676 11 C px 257 4.137881 10 C px 130 -4.087685 5 C s 172 3.945505 7 C pz 258 3.692105 10 C py 200 3.527382 8 C py Vector 122 Occ=0.000000D+00 E= 3.897825D-01 MO Center= 4.2D-01, -3.7D-01, 2.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.830885 7 C s 130 -9.318682 5 C s 314 8.029431 12 N s 132 7.102682 5 C py 44 -6.449850 2 N px 256 -6.071946 10 C s 430 6.002233 16 N s 43 5.966266 2 N s 286 -5.887389 11 C px 102 5.609344 4 C px Vector 123 Occ=0.000000D+00 E= 3.936243D-01 MO Center= -5.3D-01, -2.9D-03, -3.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.137365 7 C s 131 -7.392435 5 C px 133 6.302186 5 C pz 130 -4.662431 5 C s 102 4.414845 4 C px 149 -3.868538 6 H s 165 3.723535 7 C s 200 3.247538 8 C py 148 -2.417141 6 H s 132 -2.397166 5 C py Vector 124 Occ=0.000000D+00 E= 3.989257D-01 MO Center= 1.5D-01, 5.9D-02, 2.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 6.611545 5 C px 169 5.873067 7 C s 257 5.746520 10 C px 430 -5.253670 16 N s 287 4.308467 11 C py 316 -3.418274 12 N py 149 3.303391 6 H s 170 -3.253615 7 C px 230 -3.262330 9 C pz 537 3.258415 22 H s Vector 125 Occ=0.000000D+00 E= 4.034939D-01 MO Center= -2.3D-02, 1.4D-01, 4.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 9.643090 5 C py 287 6.569947 11 C py 43 6.408522 2 N s 103 -5.660224 4 C py 316 5.606645 12 N py 229 5.564406 9 C py 200 -5.092871 8 C py 258 -4.206423 10 C py 131 -4.034178 5 C px 372 4.012393 14 O s Vector 126 Occ=0.000000D+00 E= 4.075868D-01 MO Center= 1.1D+00, 3.1D-01, 4.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 229 7.966317 9 C py 200 -7.215188 8 C py 133 -7.104836 5 C pz 169 -7.112968 7 C s 259 6.392247 10 C pz 316 6.413837 12 N py 102 -6.172136 4 C px 286 6.196397 11 C px 44 6.046928 2 N px 314 5.334182 12 N s Vector 127 Occ=0.000000D+00 E= 4.107277D-01 MO Center= -4.1D-01, 5.2D-01, -1.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 5.051276 18 O s 431 4.400469 16 N px 314 -4.210333 12 N s 201 3.644135 8 C pz 171 3.516602 7 C py 43 -3.442727 2 N s 131 -3.234681 5 C px 546 3.189548 23 H s 507 2.972903 19 H s 230 -2.855282 9 C pz Vector 128 Occ=0.000000D+00 E= 4.124104D-01 MO Center= -3.0D-01, -5.0D-01, -4.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.956220 7 C s 286 8.682690 11 C px 130 -6.540327 5 C s 133 6.540031 5 C pz 257 -4.986025 10 C px 431 -4.161836 16 N px 102 -4.056600 4 C px 103 -4.036795 4 C py 199 3.679080 8 C px 165 3.409696 7 C s Vector 129 Occ=0.000000D+00 E= 4.146781D-01 MO Center= 9.3D-02, 9.6D-01, 3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 9.769458 8 C px 228 -8.443050 9 C px 131 -7.885136 5 C px 257 7.271735 10 C px 431 -6.385496 16 N px 169 -6.235082 7 C s 286 -6.087939 11 C px 488 -5.662553 18 O s 104 5.604127 4 C pz 102 5.345927 4 C px Vector 130 Occ=0.000000D+00 E= 4.213981D-01 MO Center= -5.0D-01, -1.6D-01, -1.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.402125 7 C s 130 -12.457495 5 C s 430 8.906074 16 N s 286 7.955057 11 C px 172 7.319460 7 C pz 131 6.988480 5 C px 256 -5.739489 10 C s 101 -5.622992 4 C s 201 5.576676 8 C pz 259 -5.130855 10 C pz Vector 131 Occ=0.000000D+00 E= 4.314292D-01 MO Center= -2.2D-01, 1.0D+00, 1.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 10.316532 5 C pz 199 9.909133 8 C px 201 -9.921387 8 C pz 102 8.813877 4 C px 228 -8.480774 9 C px 257 7.681102 10 C px 286 -7.225403 11 C px 431 -6.421172 16 N px 230 5.981434 9 C pz 103 5.214503 4 C py Vector 132 Occ=0.000000D+00 E= 4.325673D-01 MO Center= 1.4D-01, 5.5D-01, 2.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.401851 7 C s 132 9.424990 5 C py 432 6.245897 16 N py 433 5.685394 16 N pz 43 4.596056 2 N s 459 -4.308589 17 O s 200 -4.103416 8 C py 259 -4.056739 10 C pz 317 3.757220 12 N pz 103 -3.677768 4 C py Vector 133 Occ=0.000000D+00 E= 4.354510D-01 MO Center= 3.4D-01, 6.1D-01, 2.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.659947 7 C s 200 9.933532 8 C py 228 8.469232 9 C px 130 -7.489789 5 C s 229 -6.764538 9 C py 257 -6.154055 10 C px 258 6.104017 10 C py 316 -6.009832 12 N py 199 -5.539773 8 C px 132 -4.948110 5 C py Vector 134 Occ=0.000000D+00 E= 4.378082D-01 MO Center= 4.1D-02, -1.5D-01, 9.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 7.519345 9 C px 103 7.191056 4 C py 200 7.151184 8 C py 199 -6.917573 8 C px 104 6.577261 4 C pz 132 -6.307749 5 C py 314 5.471439 12 N s 432 -5.314655 16 N py 229 5.122804 9 C py 45 -4.771108 2 N py Vector 135 Occ=0.000000D+00 E= 4.406597D-01 MO Center= 8.3D-02, -4.4D-02, -1.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.151849 7 C s 102 15.522257 4 C px 257 13.691487 10 C px 199 12.654322 8 C px 130 -11.963922 5 C s 44 -9.991226 2 N px 286 -9.437512 11 C px 259 9.157327 10 C pz 230 -9.094898 9 C pz 201 8.064751 8 C pz Vector 136 Occ=0.000000D+00 E= 4.440556D-01 MO Center= -2.0D-02, 4.6D-01, 7.5D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -7.439946 16 N s 257 6.934440 10 C px 546 6.961956 23 H s 316 -6.226678 12 N py 286 -5.336072 11 C px 103 4.687075 4 C py 315 -4.628592 12 N px 131 -4.068222 5 C px 228 -4.032810 9 C px 372 -3.982840 14 O s Vector 137 Occ=0.000000D+00 E= 4.456042D-01 MO Center= 4.8D-01, 1.4D-01, 2.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 9.711442 11 C py 169 8.397347 7 C s 257 -7.172002 10 C px 130 -7.009987 5 C s 546 6.670433 23 H s 200 6.569179 8 C py 401 -6.193136 15 O s 315 5.949868 12 N px 103 -5.307116 4 C py 537 5.255093 22 H s Vector 138 Occ=0.000000D+00 E= 4.510713D-01 MO Center= 7.1D-01, 1.4D-02, -4.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.854933 7 C s 286 9.780628 11 C px 257 -9.404385 10 C px 130 -8.268769 5 C s 104 7.253312 4 C pz 133 6.327084 5 C pz 316 6.170259 12 N py 43 5.816970 2 N s 201 -5.776061 8 C pz 287 5.242187 11 C py Vector 139 Occ=0.000000D+00 E= 4.546903D-01 MO Center= 2.2D-01, -6.8D-01, 5.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 -8.102053 4 C py 287 7.744225 11 C py 45 7.527802 2 N py 132 7.258780 5 C py 430 -6.093842 16 N s 14 5.078679 1 O s 169 -5.040680 7 C s 315 -4.490753 12 N px 199 -4.210753 8 C px 252 -3.968376 10 C s Vector 140 Occ=0.000000D+00 E= 4.607705D-01 MO Center= 2.6D-01, -8.0D-01, 6.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 7.510987 15 O s 200 -6.559879 8 C py 258 -6.329916 10 C py 229 5.199323 9 C py 45 -4.968636 2 N py 546 -4.254166 23 H s 169 4.132076 7 C s 97 3.774911 4 C s 516 -3.710764 20 H s 257 3.518682 10 C px Vector 141 Occ=0.000000D+00 E= 4.639334D-01 MO Center= -1.5D-01, 1.7D-01, 2.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 17.339584 5 C py 200 -9.114619 8 C py 432 7.747139 16 N py 401 6.358654 15 O s 45 6.200198 2 N py 546 -5.861714 23 H s 228 5.797963 9 C px 104 5.652881 4 C pz 46 -4.953713 2 N pz 103 -4.738966 4 C py Vector 142 Occ=0.000000D+00 E= 4.693779D-01 MO Center= 3.4D-01, -7.6D-01, -1.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 8.883442 4 C px 97 7.934866 4 C s 44 -7.196837 2 N px 343 6.664188 13 O s 287 -6.397543 11 C py 258 6.212480 10 C py 286 -5.934141 11 C px 401 -5.801246 15 O s 43 5.271569 2 N s 72 -5.213946 3 O s Vector 143 Occ=0.000000D+00 E= 4.748173D-01 MO Center= -4.3D-01, -1.5D-01, -2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.021978 7 C s 430 9.993359 16 N s 44 9.272269 2 N px 130 -9.277320 5 C s 14 -8.515364 1 O s 43 8.024071 2 N s 287 7.776514 11 C py 133 7.676660 5 C pz 228 7.278712 9 C px 286 7.095052 11 C px Vector 144 Occ=0.000000D+00 E= 4.826959D-01 MO Center= 5.7D-01, 6.4D-01, 3.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 12.213427 8 C py 199 -9.362074 8 C px 316 -9.346245 12 N py 228 8.153148 9 C px 432 -8.068322 16 N py 229 -7.725131 9 C py 372 -7.419209 14 O s 104 6.913727 4 C pz 258 6.855632 10 C py 132 -6.581144 5 C py Vector 145 Occ=0.000000D+00 E= 4.921403D-01 MO Center= 4.9D-01, 2.5D-01, 3.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.958482 16 N s 102 9.824246 4 C px 286 -9.315862 11 C px 258 9.183320 10 C py 229 -8.869341 9 C py 287 -8.781903 11 C py 401 8.667806 15 O s 132 -8.412364 5 C py 257 7.983208 10 C px 316 -7.998430 12 N py Vector 146 Occ=0.000000D+00 E= 4.980392D-01 MO Center= -2.4D-01, -1.5D-01, -7.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.906826 7 C s 314 12.316178 12 N s 130 -11.123903 5 C s 43 10.953848 2 N s 133 8.598700 5 C pz 257 -8.301647 10 C px 228 7.500539 9 C px 430 7.331564 16 N s 459 -6.739642 17 O s 286 6.574596 11 C px Vector 147 Occ=0.000000D+00 E= 5.066705D-01 MO Center= 3.7D-02, -8.2D-01, -1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.301581 2 N s 314 14.271064 12 N s 257 -10.940685 10 C px 72 -9.574875 3 O s 132 9.148635 5 C py 229 8.312830 9 C py 14 -7.701019 1 O s 287 6.753919 11 C py 343 -6.489970 13 O s 315 6.006363 12 N px Vector 148 Occ=0.000000D+00 E= 5.125347D-01 MO Center= 4.3D-01, 2.3D-01, 3.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 21.387439 12 N s 430 -10.554838 16 N s 343 -10.189769 13 O s 200 9.996052 8 C py 169 8.249255 7 C s 130 -7.048550 5 C s 133 7.035444 5 C pz 432 -7.015223 16 N py 131 6.597244 5 C px 372 -6.445345 14 O s Vector 149 Occ=0.000000D+00 E= 5.185855D-01 MO Center= 5.5D-01, -7.7D-01, 1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.695531 7 C s 314 20.834552 12 N s 43 -14.471222 2 N s 257 -10.320741 10 C px 130 -10.244098 5 C s 372 -9.965410 14 O s 133 9.381978 5 C pz 72 8.367777 3 O s 14 6.768057 1 O s 315 6.677009 12 N px Vector 150 Occ=0.000000D+00 E= 5.241084D-01 MO Center= -2.7D-01, 8.2D-02, 2.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.665936 7 C s 200 -15.132257 8 C py 199 11.957739 8 C px 133 10.708842 5 C pz 430 10.601281 16 N s 432 8.959881 16 N py 257 7.524044 10 C px 431 -6.722855 16 N px 287 -6.659310 11 C py 228 -6.058396 9 C px Vector 151 Occ=0.000000D+00 E= 5.365975D-01 MO Center= -8.6D-01, 5.8D-01, -2.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.018227 16 N s 43 -10.819266 2 N s 488 -9.225902 18 O s 132 -8.276880 5 C py 14 6.868420 1 O s 459 -6.419670 17 O s 431 -6.339512 16 N px 126 5.695424 5 C s 199 5.357243 8 C px 286 -4.809522 11 C px Vector 152 Occ=0.000000D+00 E= 5.443063D-01 MO Center= -4.3D-01, -1.1D-01, -5.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 24.907313 2 N s 430 -19.615453 16 N s 169 16.486939 7 C s 314 -14.131212 12 N s 103 13.469713 4 C py 257 11.731617 10 C px 102 11.668656 4 C px 401 11.389063 15 O s 14 -10.853936 1 O s 372 10.578991 14 O s Vector 153 Occ=0.000000D+00 E= 5.574360D-01 MO Center= 2.2D-01, 2.5D-01, 7.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 21.149260 12 N s 257 -15.729795 10 C px 169 -14.086640 7 C s 126 12.046085 5 C s 343 -10.906805 13 O s 133 -8.634920 5 C pz 102 -8.171807 4 C px 252 -8.054524 10 C s 199 -7.504188 8 C px 223 -6.589146 9 C s Vector 154 Occ=0.000000D+00 E= 5.688345D-01 MO Center= -3.5D-01, 2.0D-01, -5.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 20.333014 16 N s 488 -14.210864 18 O s 281 -11.270793 11 C s 314 10.189871 12 N s 200 -9.438679 8 C py 169 -8.260438 7 C s 229 7.470305 9 C py 257 -7.255829 10 C px 258 -7.187712 10 C py 401 -5.841553 15 O s Vector 155 Occ=0.000000D+00 E= 5.767806D-01 MO Center= 6.6D-01, 1.0D-01, 2.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.823701 16 N s 372 10.883397 14 O s 488 -9.501497 18 O s 199 8.211355 8 C px 343 -7.828705 13 O s 316 7.782365 12 N py 126 6.634976 5 C s 169 6.503619 7 C s 130 -6.420044 5 C s 200 -6.447674 8 C py Vector 156 Occ=0.000000D+00 E= 5.793735D-01 MO Center= -6.8D-01, -8.8D-01, -8.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 33.104988 2 N s 72 -17.779743 3 O s 103 15.055197 4 C py 102 13.240163 4 C px 44 -9.540051 2 N px 169 8.199352 7 C s 488 7.785840 18 O s 130 -7.361526 5 C s 281 -6.613915 11 C s 459 -6.514844 17 O s Vector 157 Occ=0.000000D+00 E= 5.883799D-01 MO Center= 8.3D-02, 3.9D-01, -2.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 35.197455 16 N s 169 18.422393 7 C s 199 16.042574 8 C px 200 -14.995099 8 C py 343 14.529708 13 O s 488 -12.312854 18 O s 257 12.165008 10 C px 459 -11.055766 17 O s 316 -9.125723 12 N py 130 -8.753841 5 C s Vector 158 Occ=0.000000D+00 E= 5.985170D-01 MO Center= -9.6D-01, 3.4D-02, -6.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.045205 7 C s 459 -20.419558 17 O s 133 16.396027 5 C pz 14 -13.596429 1 O s 431 13.552932 16 N px 488 13.102325 18 O s 432 10.959271 16 N py 228 10.100592 9 C px 257 -9.960550 10 C px 72 9.910837 3 O s Vector 159 Occ=0.000000D+00 E= 6.022794D-01 MO Center= -5.6D-01, -1.5D-01, -2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 11.742736 12 N s 43 8.578168 2 N s 430 7.136524 16 N s 488 -7.118373 18 O s 126 -6.980857 5 C s 257 -6.630535 10 C px 72 -6.508121 3 O s 343 -6.481582 13 O s 194 -4.828529 8 C s 223 -4.786219 9 C s Vector 160 Occ=0.000000D+00 E= 6.069618D-01 MO Center= 9.7D-01, -1.3D-01, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 18.583233 13 O s 316 -15.499112 12 N py 372 -14.089740 14 O s 126 13.411605 5 C s 43 12.826284 2 N s 169 11.861253 7 C s 102 9.891390 4 C px 257 9.049948 10 C px 258 8.245479 10 C py 103 7.836437 4 C py Vector 161 Occ=0.000000D+00 E= 6.130147D-01 MO Center= 5.5D-02, 1.2D-01, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 28.321794 16 N s 169 19.160539 7 C s 459 -13.641301 17 O s 372 12.848330 14 O s 316 12.471292 12 N py 199 11.000708 8 C px 343 -10.763027 13 O s 44 10.618751 2 N px 130 -9.574853 5 C s 133 9.362517 5 C pz Vector 162 Occ=0.000000D+00 E= 6.174684D-01 MO Center= -2.4D-01, -4.9D-01, -4.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 14.075322 5 C py 14 13.489302 1 O s 200 -11.603609 8 C py 44 -10.149141 2 N px 459 -9.735339 17 O s 194 -9.553994 8 C s 314 -9.187054 12 N s 430 9.048510 16 N s 281 8.926834 11 C s 372 8.138294 14 O s Vector 163 Occ=0.000000D+00 E= 6.373092D-01 MO Center= -3.5D-01, -4.4D-01, -3.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -10.545475 7 C s 72 9.881605 3 O s 43 -8.095677 2 N s 126 6.832701 5 C s 14 -6.366941 1 O s 44 6.330802 2 N px 165 -6.131255 7 C s 133 -5.914116 5 C pz 102 -5.484112 4 C px 488 5.435569 18 O s Vector 164 Occ=0.000000D+00 E= 6.398551D-01 MO Center= -3.3D-01, -9.7D-01, -2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 19.979323 1 O s 72 -18.823843 3 O s 44 -17.491799 2 N px 132 10.714229 5 C py 488 9.532594 18 O s 45 9.145792 2 N py 46 -7.764379 2 N pz 316 -7.407406 12 N py 372 -7.259873 14 O s 431 7.073455 16 N px Vector 165 Occ=0.000000D+00 E= 6.430982D-01 MO Center= -3.2D-01, 6.2D-01, -7.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 21.108386 17 O s 488 -18.770694 18 O s 431 -15.552799 16 N px 432 -10.983010 16 N py 228 -9.006550 9 C px 372 8.583632 14 O s 433 -8.459112 16 N pz 132 -8.168611 5 C py 43 -7.634967 2 N s 343 -7.150277 13 O s Vector 166 Occ=0.000000D+00 E= 6.530011D-01 MO Center= 1.5D-01, -2.9D-01, -4.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.548674 7 C s 252 -10.400822 10 C s 133 10.324076 5 C pz 14 9.187870 1 O s 72 -9.143903 3 O s 44 -9.084153 2 N px 130 -8.593649 5 C s 126 7.546242 5 C s 102 7.376110 4 C px 131 -6.770636 5 C px Vector 167 Occ=0.000000D+00 E= 6.611037D-01 MO Center= -6.9D-01, 1.8D-02, -1.2D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 10.713888 17 O s 430 -9.227720 16 N s 194 8.363749 8 C s 431 -7.409190 16 N px 200 7.235264 8 C py 169 7.015233 7 C s 252 -6.135492 10 C s 488 -5.923410 18 O s 132 -5.857140 5 C py 72 5.098248 3 O s Vector 168 Occ=0.000000D+00 E= 6.683607D-01 MO Center= -1.1D+00, -6.1D-01, -5.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.063147 2 N s 97 -13.649870 4 C s 103 8.784477 4 C py 14 -7.746180 1 O s 314 -5.418348 12 N s 165 -4.695168 7 C s 488 -4.606296 18 O s 93 4.488605 4 C s 257 4.502203 10 C px 102 4.146777 4 C px Vector 169 Occ=0.000000D+00 E= 6.728992D-01 MO Center= -9.5D-01, 8.6D-01, -8.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.583810 7 C s 223 -8.942375 9 C s 165 8.147774 7 C s 459 7.801903 17 O s 194 7.540921 8 C s 430 -7.277707 16 N s 133 5.911176 5 C pz 431 -5.200435 16 N px 401 5.113096 15 O s 488 -5.064494 18 O s Vector 170 Occ=0.000000D+00 E= 6.769193D-01 MO Center= -4.9D-01, -1.8D-01, -1.3D+00, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.674351 7 C s 133 8.688030 5 C pz 314 7.990297 12 N s 130 -7.710721 5 C s 199 5.980867 8 C px 97 5.863128 4 C s 252 -5.754761 10 C s 431 -5.423496 16 N px 165 5.197868 7 C s 430 4.545922 16 N s Vector 171 Occ=0.000000D+00 E= 6.828396D-01 MO Center= -6.1D-01, -8.6D-02, -9.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 9.706708 2 N px 72 9.368287 3 O s 14 -7.945501 1 O s 165 -7.593296 7 C s 488 -6.975575 18 O s 132 -6.830763 5 C py 431 -6.315778 16 N px 102 -6.273988 4 C px 286 6.263118 11 C px 316 6.214739 12 N py Vector 172 Occ=0.000000D+00 E= 6.890359D-01 MO Center= -9.5D-02, 8.5D-02, -3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 14.070935 16 N s 169 12.138619 7 C s 194 -8.573992 8 C s 130 -7.433650 5 C s 43 7.157348 2 N s 133 7.145534 5 C pz 131 -6.815978 5 C px 126 6.706199 5 C s 199 6.640346 8 C px 281 5.843439 11 C s Vector 173 Occ=0.000000D+00 E= 6.967097D-01 MO Center= -4.7D-01, 7.6D-01, -7.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.301058 7 C s 72 -8.860592 3 O s 130 -8.435906 5 C s 132 -8.231425 5 C py 102 8.119576 4 C px 223 7.962632 9 C s 431 -7.939183 16 N px 44 -7.817085 2 N px 488 -7.295139 18 O s 314 7.130269 12 N s Vector 174 Occ=0.000000D+00 E= 7.135227D-01 MO Center= -1.1D-01, 9.4D-01, 6.5D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 -6.879501 23 H s 132 6.804128 5 C py 432 6.288600 16 N py 194 6.196609 8 C s 200 -5.064552 8 C py 257 4.604653 10 C px 165 -4.270939 7 C s 252 4.099628 10 C s 126 3.727371 5 C s 103 -3.677559 4 C py Vector 175 Occ=0.000000D+00 E= 7.233551D-01 MO Center= 1.7D-01, -2.0D-01, -8.3D-03, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.817800 5 C s 314 10.729949 12 N s 252 -9.357763 10 C s 257 -9.304367 10 C px 169 -8.701308 7 C s 102 -7.025691 4 C px 199 -6.748617 8 C px 223 6.326383 9 C s 43 -6.277783 2 N s 372 -5.593792 14 O s Vector 176 Occ=0.000000D+00 E= 7.294798D-01 MO Center= -1.4D-01, -3.0D-01, -2.4D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.440872 7 C s 97 9.749811 4 C s 126 -9.190173 5 C s 130 -7.086122 5 C s 133 5.884723 5 C pz 43 -5.493985 2 N s 102 4.911218 4 C px 546 4.865039 23 H s 165 4.371030 7 C s 401 -4.276089 15 O s Vector 177 Occ=0.000000D+00 E= 7.356357D-01 MO Center= -3.1D-01, 1.6D-01, -1.0D+00, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 33.319561 7 C s 130 -13.903697 5 C s 133 10.722193 5 C pz 165 10.593179 7 C s 430 9.903296 16 N s 172 7.583848 7 C pz 198 -6.546524 8 C s 459 -6.534055 17 O s 516 -6.124028 20 H s 102 5.976316 4 C px Vector 178 Occ=0.000000D+00 E= 7.407269D-01 MO Center= 2.8D-01, 9.6D-02, 2.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 12.538958 12 N s 169 10.119211 7 C s 546 8.205200 23 H s 43 7.339137 2 N s 252 -6.664186 10 C s 281 5.390682 11 C s 194 5.167840 8 C s 130 -5.022092 5 C s 401 -4.735005 15 O s 133 4.548155 5 C pz Vector 179 Occ=0.000000D+00 E= 7.437891D-01 MO Center= -1.9D-01, 3.0D-02, 5.8D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.825178 5 C s 252 8.279917 10 C s 131 -7.513982 5 C px 281 -6.129540 11 C s 546 -5.791959 23 H s 194 -5.108569 8 C s 148 -4.899670 6 H s 286 -4.578445 11 C px 316 -3.659736 12 N py 372 -3.581497 14 O s Vector 180 Occ=0.000000D+00 E= 7.599084D-01 MO Center= -6.6D-03, 4.3D-01, -2.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 9.556477 8 C py 223 7.543914 9 C s 546 7.400731 23 H s 169 7.096363 7 C s 401 -6.904764 15 O s 314 -6.826547 12 N s 130 -4.918928 5 C s 133 4.616507 5 C pz 194 4.546845 8 C s 132 -4.477522 5 C py Vector 181 Occ=0.000000D+00 E= 7.702813D-01 MO Center= -1.2D+00, -1.6D-01, -1.6D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.684558 7 C s 165 12.025718 7 C s 130 -10.555548 5 C s 131 9.381230 5 C px 286 6.277563 11 C px 516 -5.884708 20 H s 506 -5.399522 19 H s 172 5.252547 7 C pz 126 -4.829704 5 C s 148 4.770569 6 H s Vector 182 Occ=0.000000D+00 E= 7.786257D-01 MO Center= 7.7D-02, -6.6D-01, -8.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.728570 7 C s 130 -11.429744 5 C s 43 9.430921 2 N s 430 8.557302 16 N s 287 -8.472844 11 C py 546 -8.496092 23 H s 133 8.089548 5 C pz 536 -6.831781 22 H s 102 6.714320 4 C px 199 6.627367 8 C px Vector 183 Occ=0.000000D+00 E= 7.989037D-01 MO Center= 2.1D-01, -1.1D-01, 7.6D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.597224 9 C s 126 7.115084 5 C s 130 6.014910 5 C s 252 -6.016928 10 C s 281 5.577656 11 C s 148 -5.058204 6 H s 224 4.819217 9 C px 430 -4.429171 16 N s 287 -3.929982 11 C py 45 -3.843076 2 N py Vector 184 Occ=0.000000D+00 E= 8.072415D-01 MO Center= 4.8D-01, -3.2D-01, -6.4D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.130351 7 C s 130 -13.856298 5 C s 133 11.271694 5 C pz 102 9.815903 4 C px 199 9.055421 8 C px 43 7.844797 2 N s 546 6.857352 23 H s 401 -6.432218 15 O s 131 -6.275326 5 C px 430 6.292619 16 N s Vector 185 Occ=0.000000D+00 E= 8.083146D-01 MO Center= -3.0D-02, -2.7D-01, -1.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.068782 2 N s 97 -14.866756 4 C s 430 -14.090282 16 N s 194 13.420006 8 C s 252 12.272256 10 C s 223 -10.448492 9 C s 314 -8.471599 12 N s 488 5.863668 18 O s 72 -5.330533 3 O s 132 4.905887 5 C py Vector 186 Occ=0.000000D+00 E= 8.262262D-01 MO Center= 1.1D-01, 9.5D-02, 3.0D-03, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.735786 7 C s 430 13.861798 16 N s 130 -11.748630 5 C s 133 6.040491 5 C pz 546 -5.865177 23 H s 310 5.470339 12 N s 102 5.426069 4 C px 401 5.325275 15 O s 198 -4.828732 8 C s 195 4.497326 8 C px Vector 187 Occ=0.000000D+00 E= 8.301621D-01 MO Center= -2.4D-02, 1.8D-02, -1.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 12.232218 7 C s 223 11.218658 9 C s 194 -10.415458 8 C s 430 10.409045 16 N s 169 7.602307 7 C s 199 7.604124 8 C px 257 6.730509 10 C px 97 -6.639422 4 C s 314 -5.496519 12 N s 129 5.251825 5 C pz Vector 188 Occ=0.000000D+00 E= 8.431238D-01 MO Center= 6.2D-01, 4.3D-03, 3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 12.595048 10 C s 314 -8.556948 12 N s 223 -6.665919 9 C s 546 6.458193 23 H s 132 -5.424887 5 C py 43 -5.346691 2 N s 430 5.223089 16 N s 310 5.069228 12 N s 128 4.389549 5 C py 98 -4.259749 4 C px Vector 189 Occ=0.000000D+00 E= 8.482071D-01 MO Center= -3.7D-02, -3.3D-01, -3.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.388373 7 C s 43 12.204369 2 N s 130 -11.398730 5 C s 165 10.594337 7 C s 252 -9.445970 10 C s 223 7.639459 9 C s 97 -7.346773 4 C s 133 6.593849 5 C pz 287 5.870094 11 C py 102 5.834305 4 C px Vector 190 Occ=0.000000D+00 E= 8.662011D-01 MO Center= 1.8D-01, 8.2D-01, 1.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.043361 9 C s 546 -7.253569 23 H s 165 -6.461723 7 C s 401 5.844492 15 O s 430 -5.177453 16 N s 314 -5.141274 12 N s 169 -4.704426 7 C s 195 -4.091842 8 C px 257 4.013477 10 C px 459 3.933710 17 O s Vector 191 Occ=0.000000D+00 E= 8.735399D-01 MO Center= 3.0D-01, -2.9D-01, -6.4D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 12.924733 8 C s 223 -12.075066 9 C s 39 6.087665 2 N s 546 -6.050431 23 H s 97 -5.342478 4 C s 281 5.113470 11 C s 310 -4.928500 12 N s 488 4.865463 18 O s 224 4.084237 9 C px 401 4.034457 15 O s Vector 192 Occ=0.000000D+00 E= 8.818427D-01 MO Center= -2.4D-01, -3.4D-01, -1.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.142962 4 C s 126 -10.004815 5 C s 169 9.023814 7 C s 43 -7.458004 2 N s 165 7.325578 7 C s 223 -6.396785 9 C s 133 5.404624 5 C pz 194 4.255023 8 C s 254 4.240866 10 C py 39 -4.100375 2 N s Vector 193 Occ=0.000000D+00 E= 8.873572D-01 MO Center= -7.1D-01, 3.3D-01, -5.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 11.243704 5 C s 430 -9.801288 16 N s 169 -9.189079 7 C s 43 -9.038747 2 N s 426 7.108692 16 N s 165 -6.902173 7 C s 102 -6.675412 4 C px 199 -5.920630 8 C px 101 5.224319 4 C s 126 5.066124 5 C s Vector 194 Occ=0.000000D+00 E= 8.937000D-01 MO Center= 1.6D-01, -6.2D-01, 3.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 18.625029 11 C s 97 -11.767279 4 C s 126 7.256823 5 C s 98 -7.196928 4 C px 165 -6.942918 7 C s 194 -6.716500 8 C s 252 -5.962174 10 C s 169 -5.115560 7 C s 282 -4.610157 11 C px 426 4.068251 16 N s Vector 195 Occ=0.000000D+00 E= 9.069937D-01 MO Center= -4.5D-01, 4.6D-01, -1.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.168288 11 C s 97 6.755295 4 C s 426 6.578311 16 N s 195 5.773881 8 C px 254 -5.105963 10 C py 430 5.035798 16 N s 132 -4.879945 5 C py 224 4.531841 9 C px 128 4.275438 5 C py 310 -4.175480 12 N s Vector 196 Occ=0.000000D+00 E= 9.111550D-01 MO Center= 1.4D-01, 6.7D-01, 1.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 6.711232 9 C px 98 -5.842860 4 C px 128 5.344370 5 C py 254 -5.195867 10 C py 195 4.945936 8 C px 546 -4.636037 23 H s 197 4.568923 8 C pz 199 -4.486111 8 C px 426 4.391738 16 N s 126 -4.002493 5 C s Vector 197 Occ=0.000000D+00 E= 9.186463D-01 MO Center= 3.3D-01, -2.6D-01, -1.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 17.375182 11 C s 252 -12.888130 10 C s 97 -9.338038 4 C s 165 8.456548 7 C s 430 -6.967085 16 N s 401 6.276529 15 O s 169 -5.891451 7 C s 546 -5.761672 23 H s 43 -5.237554 2 N s 98 -5.238314 4 C px Vector 198 Occ=0.000000D+00 E= 9.310116D-01 MO Center= -5.1D-01, 4.3D-01, -6.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 11.111811 7 C s 194 -9.698475 8 C s 401 -7.093874 15 O s 546 7.101068 23 H s 223 6.914450 9 C s 169 -6.530978 7 C s 459 -5.045183 17 O s 98 5.018609 4 C px 281 -5.016250 11 C s 132 4.736534 5 C py Vector 199 Occ=0.000000D+00 E= 9.610610D-01 MO Center= -1.3D-01, -2.2D-01, 1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.658828 16 N s 39 6.473146 2 N s 252 5.789011 10 C s 225 5.081383 9 C py 401 -4.987727 15 O s 43 4.776209 2 N s 196 -4.124474 8 C py 430 3.874231 16 N s 99 3.778483 4 C py 72 -3.732701 3 O s Vector 200 Occ=0.000000D+00 E= 9.679821D-01 MO Center= 1.3D-01, -3.7D-01, -3.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.807617 7 C s 310 10.354615 12 N s 281 -9.048851 11 C s 133 7.840470 5 C pz 253 -7.534658 10 C px 39 6.903917 2 N s 130 -5.583272 5 C s 223 -5.150231 9 C s 43 4.618259 2 N s 99 4.334479 4 C py Vector 201 Occ=0.000000D+00 E= 9.731861D-01 MO Center= 2.6D-01, 2.1D-02, -4.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.731198 12 N s 199 -5.775631 8 C px 169 -5.338786 7 C s 281 -5.303465 11 C s 253 -4.967057 10 C px 133 -4.832814 5 C pz 401 3.975669 15 O s 223 -3.655213 9 C s 228 3.615032 9 C px 130 3.420637 5 C s Vector 202 Occ=0.000000D+00 E= 9.885576D-01 MO Center= 1.2D+00, -6.5D-01, 3.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 6.068124 7 C s 102 5.028032 4 C px 133 4.640916 5 C pz 316 -4.310842 12 N py 281 -4.070102 11 C s 258 3.779774 10 C py 252 3.740794 10 C s 103 3.575573 4 C py 287 -3.592219 11 C py 223 -3.398369 9 C s Vector 203 Occ=0.000000D+00 E= 9.953629D-01 MO Center= -1.1D+00, 2.5D-02, -3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 6.592920 8 C py 201 -4.589200 8 C pz 104 4.186972 4 C pz 132 -4.129778 5 C py 310 3.663184 12 N s 432 -3.281313 16 N py 103 2.808596 4 C py 229 -2.660085 9 C py 165 2.640529 7 C s 433 2.442401 16 N pz Vector 204 Occ=0.000000D+00 E= 1.006166D+00 MO Center= -6.7D-01, 4.3D-01, -5.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.543431 9 C s 281 -4.379709 11 C s 401 -3.970983 15 O s 97 3.693477 4 C s 254 -3.527680 10 C py 252 3.261120 10 C s 225 2.782323 9 C py 257 -2.523562 10 C px 201 -2.500097 8 C pz 44 2.177798 2 N px Vector 205 Occ=0.000000D+00 E= 1.016584D+00 MO Center= -3.9D-01, -1.2D-01, -8.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.957601 11 C s 426 -6.409705 16 N s 43 6.100450 2 N s 430 -5.537652 16 N s 401 5.382170 15 O s 314 -5.295172 12 N s 194 5.073069 8 C s 196 4.540751 8 C py 546 -4.354614 23 H s 98 -4.116943 4 C px Vector 206 Occ=0.000000D+00 E= 1.042142D+00 MO Center= 2.4D-01, -4.7D-01, 1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.719566 5 C s 223 -7.329868 9 C s 39 5.191206 2 N s 194 -4.695535 8 C s 43 -4.645458 2 N s 252 4.243895 10 C s 314 4.096734 12 N s 430 4.110436 16 N s 97 -4.073987 4 C s 310 -3.818041 12 N s Vector 207 Occ=0.000000D+00 E= 1.050966D+00 MO Center= 1.1D+00, 2.4D-01, 2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.699162 2 N s 225 -5.514760 9 C py 310 -5.382880 12 N s 126 4.766030 5 C s 253 4.693132 10 C px 314 4.701347 12 N s 224 4.511757 9 C px 430 -4.468086 16 N s 195 4.304725 8 C px 102 4.246224 4 C px Vector 208 Occ=0.000000D+00 E= 1.055060D+00 MO Center= -8.5D-01, -6.4D-01, -5.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.945290 5 C s 43 7.690136 2 N s 223 -6.396710 9 C s 39 -5.222894 2 N s 281 -4.781477 11 C s 99 -4.386191 4 C py 14 -4.259943 1 O s 165 -3.479709 7 C s 195 3.491933 8 C px 122 -3.059960 5 C s Vector 209 Occ=0.000000D+00 E= 1.057630D+00 MO Center= -4.1D-01, 7.4D-01, 7.0D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.789727 5 C s 430 10.487304 16 N s 252 -9.798974 10 C s 225 -7.711668 9 C py 194 -7.557807 8 C s 228 5.165012 9 C px 459 -5.154493 17 O s 97 -5.110114 4 C s 99 -4.792434 4 C py 196 4.573965 8 C py Vector 210 Occ=0.000000D+00 E= 1.063116D+00 MO Center= 7.8D-01, -6.8D-02, 2.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 9.719223 10 C py 281 7.424007 11 C s 194 -7.105205 8 C s 314 -6.298757 12 N s 224 -5.687890 9 C px 223 -4.320787 9 C s 282 4.223542 11 C px 126 -3.948278 5 C s 97 3.416711 4 C s 165 3.311183 7 C s Vector 211 Occ=0.000000D+00 E= 1.081870D+00 MO Center= 2.7D-02, 1.7D-01, -3.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.839006 9 C s 97 -8.036059 4 C s 169 -7.945149 7 C s 252 -7.240020 10 C s 426 6.492478 16 N s 194 -6.459261 8 C s 165 -6.407100 7 C s 126 5.673588 5 C s 430 -5.471054 16 N s 254 -5.328179 10 C py Vector 212 Occ=0.000000D+00 E= 1.102471D+00 MO Center= 1.5D-01, 6.3D-01, 1.3D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.891827 5 C s 194 13.082870 8 C s 426 -10.601736 16 N s 224 9.020737 9 C px 196 7.922732 8 C py 169 -7.193632 7 C s 281 -6.471236 11 C s 165 -6.318935 7 C s 223 -6.213724 9 C s 310 5.135782 12 N s Vector 213 Occ=0.000000D+00 E= 1.110369D+00 MO Center= 1.5D-01, -5.2D-01, -8.6D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.774923 11 C s 97 -9.543381 4 C s 194 -8.519407 8 C s 39 6.840161 2 N s 310 -5.210136 12 N s 253 4.720762 10 C px 165 4.659329 7 C s 252 -4.655338 10 C s 223 4.071179 9 C s 99 3.958059 4 C py Vector 214 Occ=0.000000D+00 E= 1.129900D+00 MO Center= 1.1D-01, -1.3D-01, -9.8D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.598179 5 C s 43 -8.992723 2 N s 194 -7.335009 8 C s 169 -6.429369 7 C s 99 -5.702218 4 C py 224 -4.405676 9 C px 130 4.172053 5 C s 72 3.520144 3 O s 133 -3.076589 5 C pz 426 3.055043 16 N s Vector 215 Occ=0.000000D+00 E= 1.137358D+00 MO Center= -2.6D-01, -3.9D-01, -2.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -11.665177 10 C s 223 11.298897 9 C s 281 9.051769 11 C s 97 -8.940315 4 C s 253 8.746151 10 C px 126 -8.529321 5 C s 430 6.800232 16 N s 314 -5.722576 12 N s 43 -4.950312 2 N s 132 -4.667834 5 C py Vector 216 Occ=0.000000D+00 E= 1.142731D+00 MO Center= 3.8D-02, 2.7D-01, -4.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.126463 2 N s 252 -3.724637 10 C s 228 -3.264969 9 C px 283 3.147059 11 C py 131 -3.007727 5 C px 199 2.996704 8 C px 281 2.876443 11 C s 430 -2.613442 16 N s 310 2.473684 12 N s 546 -2.440870 23 H s Vector 217 Occ=0.000000D+00 E= 1.164520D+00 MO Center= -4.4D-01, -2.4D-01, -4.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.216419 5 C s 194 -7.493190 8 C s 196 7.359936 8 C py 252 -6.811905 10 C s 97 -6.210927 4 C s 223 5.175857 9 C s 281 4.622943 11 C s 401 4.293197 15 O s 225 -3.910953 9 C py 129 3.732879 5 C pz Vector 218 Occ=0.000000D+00 E= 1.172950D+00 MO Center= 1.3D+00, 7.1D-01, 2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.151969 5 C s 169 -5.316546 7 C s 343 -5.310901 13 O s 97 -4.724037 4 C s 43 -3.969457 2 N s 310 3.580770 12 N s 401 3.565682 15 O s 311 3.303385 12 N px 133 -3.187363 5 C pz 102 -2.999766 4 C px Vector 219 Occ=0.000000D+00 E= 1.179001D+00 MO Center= 6.4D-02, 1.9D-01, -3.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.830625 10 C s 43 -5.746525 2 N s 224 -4.764209 9 C px 126 3.583275 5 C s 98 3.516165 4 C px 132 -3.456385 5 C py 426 -3.435390 16 N s 254 3.316021 10 C py 165 -3.010110 7 C s 430 -2.983165 16 N s Vector 220 Occ=0.000000D+00 E= 1.188439D+00 MO Center= -7.0D-01, -2.6D-01, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 11.335047 16 N s 126 -7.896530 5 C s 127 -5.620890 5 C px 196 -5.483611 8 C py 195 5.417631 8 C px 169 -5.299662 7 C s 97 5.181825 4 C s 132 5.023988 5 C py 252 4.766790 10 C s 281 -4.264973 11 C s Vector 221 Occ=0.000000D+00 E= 1.189171D+00 MO Center= -5.3D-01, -5.0D-01, -3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.995740 9 C s 252 -10.808169 10 C s 281 10.036251 11 C s 165 8.999612 7 C s 126 7.792436 5 C s 97 -7.611819 4 C s 253 7.210334 10 C px 194 -7.025205 8 C s 225 -6.585620 9 C py 132 -5.914490 5 C py Vector 222 Occ=0.000000D+00 E= 1.195393D+00 MO Center= 3.9D-02, 3.9D-01, 3.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.896317 5 C s 97 -6.884280 4 C s 99 -5.156244 4 C py 459 4.536545 17 O s 401 -4.447377 15 O s 281 4.159879 11 C s 194 -4.029060 8 C s 252 -4.025327 10 C s 314 3.837190 12 N s 39 -3.717329 2 N s Vector 223 Occ=0.000000D+00 E= 1.199547D+00 MO Center= 2.9D-01, -3.8D-01, 1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.745523 9 C s 97 5.702316 4 C s 430 4.993961 16 N s 195 -4.593957 8 C px 126 -3.715853 5 C s 488 -3.415764 18 O s 401 3.202197 15 O s 257 2.968521 10 C px 225 -2.875565 9 C py 459 -2.856544 17 O s Vector 224 Occ=0.000000D+00 E= 1.202560D+00 MO Center= -2.6D-02, 7.9D-02, 7.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.532268 11 C s 430 6.265895 16 N s 126 5.495304 5 C s 252 -5.080975 10 C s 254 3.583867 10 C py 283 3.169099 11 C py 98 -2.672136 4 C px 132 -2.531361 5 C py 426 -2.436649 16 N s 43 -2.262329 2 N s Vector 225 Occ=0.000000D+00 E= 1.207780D+00 MO Center= -3.1D-01, -8.7D-01, -3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.926701 9 C s 252 -8.146911 10 C s 194 -7.850266 8 C s 253 7.140636 10 C px 169 6.660063 7 C s 281 6.408462 11 C s 165 5.734941 7 C s 225 -5.108017 9 C py 39 -4.586077 2 N s 430 -4.479627 16 N s Vector 226 Occ=0.000000D+00 E= 1.215778D+00 MO Center= 4.3D-01, -5.0D-01, 1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.804187 5 C s 97 -7.237727 4 C s 252 -6.198117 10 C s 257 5.177963 10 C px 99 -4.910865 4 C py 223 4.898749 9 C s 225 -4.653224 9 C py 281 4.551818 11 C s 194 -4.335493 8 C s 310 -3.560108 12 N s Vector 227 Occ=0.000000D+00 E= 1.225094D+00 MO Center= 1.2D+00, 4.1D-01, 3.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.782632 9 C s 252 -11.249509 10 C s 126 8.530562 5 C s 194 -8.440799 8 C s 169 -8.360440 7 C s 372 8.122588 14 O s 314 -7.939452 12 N s 430 -7.965515 16 N s 225 -6.566181 9 C py 253 5.438163 10 C px Vector 228 Occ=0.000000D+00 E= 1.228986D+00 MO Center= -3.3D-01, 7.6D-01, 2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -6.456803 11 C s 223 -5.996079 9 C s 72 5.881827 3 O s 43 -5.014964 2 N s 97 4.879905 4 C s 372 4.899937 14 O s 314 -4.577388 12 N s 39 -4.349978 2 N s 430 -4.220760 16 N s 194 4.161700 8 C s Vector 229 Occ=0.000000D+00 E= 1.233824D+00 MO Center= -5.8D-01, -2.6D-01, -4.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.184807 2 N s 169 -8.054060 7 C s 165 -7.511845 7 C s 39 5.757661 2 N s 133 -5.754490 5 C pz 103 5.446766 4 C py 72 -4.844121 3 O s 14 -4.625572 1 O s 430 -4.314950 16 N s 132 -3.558430 5 C py Vector 230 Occ=0.000000D+00 E= 1.243266D+00 MO Center= 5.1D-01, 4.7D-01, 4.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.095763 10 C s 343 -4.860538 13 O s 257 -4.800454 10 C px 314 4.794022 12 N s 126 4.219754 5 C s 430 4.130590 16 N s 223 3.171820 9 C s 286 3.081220 11 C px 169 3.016550 7 C s 312 2.991470 12 N py Vector 231 Occ=0.000000D+00 E= 1.245527D+00 MO Center= -1.8D-01, -5.1D-01, 4.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.608277 11 C s 252 -5.717918 10 C s 165 -5.578431 7 C s 43 4.102017 2 N s 126 4.039663 5 C s 169 -3.974768 7 C s 426 3.983582 16 N s 72 -3.726030 3 O s 253 3.272928 10 C px 194 -3.142677 8 C s Vector 232 Occ=0.000000D+00 E= 1.250798D+00 MO Center= 4.6D-01, -4.0D-01, 1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.905026 11 C s 126 8.913466 5 C s 99 -7.028738 4 C py 39 -6.512364 2 N s 283 5.671821 11 C py 430 -5.605874 16 N s 43 5.131035 2 N s 194 -5.001621 8 C s 223 -4.582093 9 C s 426 4.402917 16 N s Vector 233 Occ=0.000000D+00 E= 1.260237D+00 MO Center= -4.2D-01, 4.6D-01, 1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.587801 9 C s 252 -8.038738 10 C s 39 -3.873770 2 N s 254 -3.850183 10 C py 14 3.568495 1 O s 459 -3.572675 17 O s 253 3.427826 10 C px 225 -3.403092 9 C py 228 3.236350 9 C px 72 3.176117 3 O s Vector 234 Occ=0.000000D+00 E= 1.265896D+00 MO Center= 3.3D-01, 4.9D-02, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.497830 9 C s 72 6.827743 3 O s 126 5.680293 5 C s 314 5.693734 12 N s 97 -5.489968 4 C s 44 4.432538 2 N px 14 -4.156472 1 O s 169 -3.630446 7 C s 229 3.271236 9 C py 43 -3.219699 2 N s Vector 235 Occ=0.000000D+00 E= 1.269295D+00 MO Center= -9.4D-02, 2.9D-01, 3.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.679177 8 C s 252 -10.102440 10 C s 223 -9.778592 9 C s 43 -6.211738 2 N s 195 6.107379 8 C px 488 -5.883378 18 O s 281 5.599899 11 C s 431 -5.160740 16 N px 224 4.637013 9 C px 169 4.202572 7 C s Vector 236 Occ=0.000000D+00 E= 1.272461D+00 MO Center= 2.7D-01, 4.8D-01, 2.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 9.223146 18 O s 459 -8.330892 17 O s 431 7.314854 16 N px 14 6.805726 1 O s 132 6.028124 5 C py 72 -5.516059 3 O s 44 -5.166255 2 N px 372 -4.978361 14 O s 433 4.972660 16 N pz 426 4.224100 16 N s Vector 237 Occ=0.000000D+00 E= 1.283863D+00 MO Center= -2.8D-01, -9.4D-01, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.470359 1 O s 126 8.216382 5 C s 72 -7.588366 3 O s 97 -6.794468 4 C s 194 -6.478527 8 C s 44 -5.794026 2 N px 252 5.618827 10 C s 45 5.348580 2 N py 426 5.066393 16 N s 430 4.936277 16 N s Vector 238 Occ=0.000000D+00 E= 1.286473D+00 MO Center= -5.6D-01, -3.2D-01, -3.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.043344 7 C s 43 9.872380 2 N s 488 -7.467091 18 O s 252 7.310514 10 C s 130 -7.007307 5 C s 102 5.558811 4 C px 431 -4.661856 16 N px 459 4.581852 17 O s 133 4.489159 5 C pz 224 -4.384364 9 C px Vector 239 Occ=0.000000D+00 E= 1.286662D+00 MO Center= -2.2D-01, -1.3D-01, -5.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.871659 8 C s 126 -8.056907 5 C s 43 7.011556 2 N s 281 -6.977772 11 C s 254 -6.698062 10 C py 283 -5.679433 11 C py 224 5.317953 9 C px 169 5.042145 7 C s 97 4.996717 4 C s 372 4.818417 14 O s Vector 240 Occ=0.000000D+00 E= 1.296005D+00 MO Center= -1.6D-01, 8.3D-04, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.049162 12 N s 343 -10.508674 13 O s 169 9.902897 7 C s 488 8.488522 18 O s 257 -7.682799 10 C px 431 6.122888 16 N px 165 5.711555 7 C s 43 -5.277997 2 N s 133 4.842765 5 C pz 459 -4.525873 17 O s Vector 241 Occ=0.000000D+00 E= 1.303829D+00 MO Center= -5.7D-01, -4.3D-01, -6.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.928089 5 C s 194 -8.289102 8 C s 165 -7.570234 7 C s 254 6.591715 10 C py 430 6.300693 16 N s 200 -5.684727 8 C py 459 -5.448221 17 O s 282 4.738429 11 C px 224 -4.429104 9 C px 283 4.265656 11 C py Vector 242 Occ=0.000000D+00 E= 1.310809D+00 MO Center= 2.9D-01, -3.9D-01, 2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.816325 16 N s 281 10.322039 11 C s 97 8.953768 4 C s 254 8.987922 10 C py 194 -8.380759 8 C s 39 -7.725161 2 N s 252 -7.231298 10 C s 283 6.744217 11 C py 426 5.905634 16 N s 459 -5.717470 17 O s Vector 243 Occ=0.000000D+00 E= 1.321816D+00 MO Center= 2.7D-01, 4.7D-01, -9.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 11.769865 12 N s 223 10.632233 9 C s 169 -10.057832 7 C s 343 -9.179009 13 O s 257 -8.822319 10 C px 430 -5.946544 16 N s 133 -5.787048 5 C pz 199 -5.637619 8 C px 194 -5.481704 8 C s 195 -5.313078 8 C px Vector 244 Occ=0.000000D+00 E= 1.324641D+00 MO Center= -2.2D-01, 6.1D-01, -6.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -10.504747 9 C s 97 10.148565 4 C s 126 -7.064366 5 C s 397 7.095126 15 O s 459 6.498912 17 O s 194 6.004762 8 C s 314 6.000329 12 N s 254 5.554383 10 C py 488 -4.786695 18 O s 343 -4.689718 13 O s Vector 245 Occ=0.000000D+00 E= 1.332632D+00 MO Center= 6.0D-01, 1.1D-01, -1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.947425 11 C s 252 -12.957683 10 C s 169 12.196083 7 C s 97 -7.444941 4 C s 133 6.971071 5 C pz 130 -5.979898 5 C s 225 -5.583423 9 C py 72 5.348378 3 O s 283 5.293701 11 C py 372 -4.997384 14 O s Vector 246 Occ=0.000000D+00 E= 1.344919D+00 MO Center= 2.0D-02, -4.1D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.590481 2 N s 281 -9.707517 11 C s 314 8.708994 12 N s 225 7.449859 9 C py 397 -6.886745 15 O s 14 -6.807517 1 O s 223 -5.094112 9 C s 103 4.941526 4 C py 253 -4.701093 10 C px 10 4.579344 1 O s Vector 247 Occ=0.000000D+00 E= 1.352100D+00 MO Center= -1.7D-01, -6.9D-01, -6.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -7.924333 3 O s 43 7.654005 2 N s 430 7.060843 16 N s 194 5.930290 8 C s 372 -5.444492 14 O s 459 -5.355144 17 O s 281 -5.134647 11 C s 68 5.016680 3 O s 223 -4.917745 9 C s 97 -3.587523 4 C s Vector 248 Occ=0.000000D+00 E= 1.354544D+00 MO Center= -9.8D-02, 1.3D-01, 2.2D-03, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.887413 9 C s 126 -9.678063 5 C s 488 9.697164 18 O s 195 -9.648363 8 C px 169 7.366283 7 C s 430 -7.100694 16 N s 97 6.806286 4 C s 281 -6.197062 11 C s 282 5.114079 11 C px 224 -4.939349 9 C px Vector 249 Occ=0.000000D+00 E= 1.357635D+00 MO Center= 3.5D-01, 1.6D-01, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.295098 2 N s 169 10.345204 7 C s 372 9.974113 14 O s 343 -7.975267 13 O s 97 -7.362394 4 C s 14 -7.229817 1 O s 316 7.210750 12 N py 133 6.671270 5 C pz 194 4.898760 8 C s 98 -4.779031 4 C px Vector 250 Occ=0.000000D+00 E= 1.366258D+00 MO Center= -5.8D-01, -2.7D-01, -2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.336291 1 O s 98 8.353314 4 C px 194 7.083230 8 C s 281 -7.083728 11 C s 44 -6.901596 2 N px 459 -6.707774 17 O s 72 -6.611076 3 O s 126 6.505951 5 C s 430 6.200002 16 N s 128 -5.941116 5 C py Vector 251 Occ=0.000000D+00 E= 1.374932D+00 MO Center= -4.5D-01, 3.3D-01, -9.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.223644 16 N s 169 12.282587 7 C s 459 -11.559644 17 O s 43 10.286501 2 N s 126 -8.774726 5 C s 130 -6.867086 5 C s 281 -5.539514 11 C s 14 -5.428083 1 O s 133 5.139569 5 C pz 314 4.949537 12 N s Vector 252 Occ=0.000000D+00 E= 1.378496D+00 MO Center= 1.6D-01, -1.2D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 15.969933 11 C s 430 13.278729 16 N s 72 10.477281 3 O s 97 -8.408414 4 C s 314 -8.351245 12 N s 98 -8.265964 4 C px 14 -8.102016 1 O s 200 -7.485960 8 C py 44 7.441453 2 N px 282 -6.979937 11 C px Vector 253 Occ=0.000000D+00 E= 1.396265D+00 MO Center= 1.4D-01, 8.9D-01, 1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 11.380366 13 O s 223 8.652778 9 C s 459 -8.544904 17 O s 314 -7.783449 12 N s 488 7.439895 18 O s 339 -6.981867 13 O s 431 6.821422 16 N px 316 -6.391369 12 N py 372 -5.185484 14 O s 432 5.187396 16 N py Vector 254 Occ=0.000000D+00 E= 1.400329D+00 MO Center= 4.5D-02, 2.6D-01, -1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -9.774019 11 C s 97 9.561056 4 C s 314 7.928628 12 N s 430 7.413346 16 N s 372 -7.150339 14 O s 194 -7.022831 8 C s 169 -6.829108 7 C s 223 -6.751530 9 C s 252 -5.161170 10 C s 14 5.063187 1 O s Vector 255 Occ=0.000000D+00 E= 1.402529D+00 MO Center= 8.0D-01, -4.7D-02, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 15.701470 11 C s 314 14.001098 12 N s 97 -12.296151 4 C s 169 -11.481832 7 C s 43 -8.611331 2 N s 194 -7.740576 8 C s 257 -7.631735 10 C px 372 -6.943132 14 O s 102 -6.434400 4 C px 133 -6.319629 5 C pz Vector 256 Occ=0.000000D+00 E= 1.412014D+00 MO Center= 1.5D-01, 1.2D-01, -4.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -11.534395 10 C s 225 -10.917825 9 C py 223 10.709590 9 C s 72 8.247439 3 O s 14 -7.845731 1 O s 372 -7.085815 14 O s 44 7.047127 2 N px 397 6.855470 15 O s 430 -6.588222 16 N s 253 6.152153 10 C px Vector 257 Occ=0.000000D+00 E= 1.421485D+00 MO Center= -6.6D-01, 7.8D-01, -1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 18.022760 18 O s 97 -12.877158 4 C s 431 11.424613 16 N px 459 -10.818053 17 O s 430 -10.427637 16 N s 43 8.139983 2 N s 169 -7.155811 7 C s 252 -6.859815 10 C s 281 6.065193 11 C s 484 -5.737108 18 O s Vector 258 Occ=0.000000D+00 E= 1.426876D+00 MO Center= -3.9D-01, -6.0D-01, -4.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.716818 2 N s 126 12.816299 5 C s 97 -11.032812 4 C s 194 -10.738982 8 C s 72 -7.002108 3 O s 14 -5.569083 1 O s 68 5.403681 3 O s 39 -5.274735 2 N s 165 5.185207 7 C s 99 -4.996555 4 C py Vector 259 Occ=0.000000D+00 E= 1.434492D+00 MO Center= 4.2D-01, -2.4D-01, -8.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.253231 4 C s 126 -14.303011 5 C s 343 -11.687090 13 O s 194 10.695617 8 C s 316 8.347782 12 N py 165 -6.676417 7 C s 372 6.504700 14 O s 339 6.406626 13 O s 314 6.182738 12 N s 43 -5.881246 2 N s Vector 260 Occ=0.000000D+00 E= 1.436677D+00 MO Center= -1.2D-01, -4.7D-01, -3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 15.861237 8 C s 126 -11.729773 5 C s 281 -9.059887 11 C s 14 -8.974620 1 O s 459 8.628731 17 O s 43 8.375688 2 N s 430 -8.293717 16 N s 372 -6.527524 14 O s 10 5.443848 1 O s 368 5.264759 14 O s Vector 261 Occ=0.000000D+00 E= 1.439793D+00 MO Center= -5.1D-01, -2.9D-02, -4.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 12.788279 16 N s 72 9.442406 3 O s 126 -8.894735 5 C s 223 -6.797487 9 C s 252 6.747557 10 C s 44 6.463520 2 N px 459 -6.185874 17 O s 68 -5.457242 3 O s 43 -5.351342 2 N s 314 5.235939 12 N s Vector 262 Occ=0.000000D+00 E= 1.445753D+00 MO Center= -1.2D-01, -1.1D-01, -3.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 14.001795 16 N s 372 10.169155 14 O s 316 9.789720 12 N py 343 -9.558306 13 O s 72 8.630295 3 O s 488 -8.133958 18 O s 126 8.048871 5 C s 44 6.384616 2 N px 223 -6.100463 9 C s 286 5.990418 11 C px Vector 263 Occ=0.000000D+00 E= 1.460542D+00 MO Center= -9.0D-01, -1.2D-02, -9.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.910868 7 C s 97 15.920796 4 C s 165 12.577715 7 C s 126 -11.234931 5 C s 133 10.319450 5 C pz 281 -9.752450 11 C s 314 9.456157 12 N s 130 -8.949255 5 C s 257 -7.403339 10 C px 488 6.479462 18 O s Vector 264 Occ=0.000000D+00 E= 1.466604D+00 MO Center= -4.0D-01, -6.1D-01, -5.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 13.774578 8 C s 14 11.436212 1 O s 72 -11.439394 3 O s 169 11.468667 7 C s 44 -10.302861 2 N px 281 8.693817 11 C s 126 -7.730167 5 C s 130 -6.714365 5 C s 102 6.550688 4 C px 430 -6.108413 16 N s Vector 265 Occ=0.000000D+00 E= 1.484471D+00 MO Center= -2.6D-01, -2.9D-01, -6.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.065075 5 C s 97 -13.306761 4 C s 254 -11.180334 10 C py 169 -8.507204 7 C s 282 -8.071280 11 C px 430 -6.809325 16 N s 225 -6.079402 9 C py 223 5.396659 9 C s 133 -5.164713 5 C pz 196 5.038193 8 C py Vector 266 Occ=0.000000D+00 E= 1.491200D+00 MO Center= -1.7D-01, 1.3D-01, -2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.435503 8 C s 252 -11.471621 10 C s 430 -11.289327 16 N s 169 -10.086304 7 C s 459 9.828731 17 O s 165 -8.708155 7 C s 97 7.927180 4 C s 314 6.562790 12 N s 224 6.128356 9 C px 199 -4.931943 8 C px Vector 267 Occ=0.000000D+00 E= 1.501182D+00 MO Center= -3.6D-01, -3.5D-02, -2.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 10.275410 3 O s 44 9.265706 2 N px 14 -8.095567 1 O s 126 7.788046 5 C s 97 -6.311475 4 C s 102 -5.796506 4 C px 68 -5.743775 3 O s 224 -5.401407 9 C px 257 -5.155137 10 C px 223 -5.092281 9 C s Vector 268 Occ=0.000000D+00 E= 1.504985D+00 MO Center= -3.8D-01, -2.7D-01, -3.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.353987 5 C s 98 9.871211 4 C px 281 -7.752385 11 C s 282 7.069407 11 C px 10 6.731554 1 O s 68 -5.946456 3 O s 72 5.974948 3 O s 40 -5.603571 2 N px 169 -5.565664 7 C s 100 5.409702 4 C pz Vector 269 Occ=0.000000D+00 E= 1.510470D+00 MO Center= -1.0D-01, -7.6D-02, -2.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.312158 4 C s 252 10.810999 10 C s 223 -9.912028 9 C s 281 -8.442788 11 C s 310 6.520087 12 N s 253 -6.432439 10 C px 225 5.949542 9 C py 282 5.306546 11 C px 14 -5.202764 1 O s 43 5.136959 2 N s Vector 270 Occ=0.000000D+00 E= 1.515778D+00 MO Center= 1.5D-01, -3.3D-01, -3.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 17.293885 10 C s 194 15.118071 8 C s 126 -13.327863 5 C s 281 -12.413671 11 C s 97 10.731665 4 C s 223 -10.589939 9 C s 169 -10.009569 7 C s 165 -9.858970 7 C s 430 -6.154982 16 N s 195 5.293894 8 C px Vector 271 Occ=0.000000D+00 E= 1.527518D+00 MO Center= -6.5D-02, 9.6D-01, 1.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 25.993604 9 C s 252 -20.149343 10 C s 281 11.894704 11 C s 194 -8.314768 8 C s 401 -7.691304 15 O s 546 7.565396 23 H s 253 7.423875 10 C px 43 -7.025139 2 N s 488 -6.812583 18 O s 97 -6.567542 4 C s Vector 272 Occ=0.000000D+00 E= 1.531322D+00 MO Center= -6.3D-02, -2.2D-01, -6.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.276760 5 C s 459 6.772806 17 O s 281 -5.884863 11 C s 430 -5.366370 16 N s 432 -5.045176 16 N py 169 -4.994263 7 C s 200 4.416681 8 C py 97 3.970907 4 C s 282 3.945945 11 C px 98 3.867198 4 C px Vector 273 Occ=0.000000D+00 E= 1.543369D+00 MO Center= -4.9D-01, 5.8D-01, -6.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 25.155567 5 C s 195 11.029242 8 C px 252 -10.874812 10 C s 97 -8.599652 4 C s 224 8.173748 9 C px 196 7.440761 8 C py 197 7.011500 8 C pz 99 -6.705079 4 C py 223 -6.690020 9 C s 455 5.868049 17 O s Vector 274 Occ=0.000000D+00 E= 1.546076D+00 MO Center= -3.6D-01, -2.8D-01, -3.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.432668 4 C s 281 -11.907015 11 C s 169 9.496855 7 C s 126 -9.077424 5 C s 252 8.911856 10 C s 430 8.093513 16 N s 98 7.213553 4 C px 14 -6.517488 1 O s 488 -5.317344 18 O s 132 -5.063193 5 C py Vector 275 Occ=0.000000D+00 E= 1.582473D+00 MO Center= 3.3D-02, -5.3D-02, -1.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 17.629760 11 C s 194 16.193501 8 C s 430 -9.895135 16 N s 223 -9.686424 9 C s 97 -9.577503 4 C s 254 8.121201 10 C py 283 7.215530 11 C py 252 -7.133291 10 C s 99 -5.582574 4 C py 169 -5.492201 7 C s Vector 276 Occ=0.000000D+00 E= 1.588351D+00 MO Center= -7.2D-01, 2.1D-01, -4.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 23.047052 5 C s 97 -11.098643 4 C s 99 -8.510629 4 C py 129 8.339954 5 C pz 165 7.596262 7 C s 223 -7.507249 9 C s 195 7.367478 8 C px 196 5.864711 8 C py 224 3.743725 9 C px 197 3.686111 8 C pz Vector 277 Occ=0.000000D+00 E= 1.598809D+00 MO Center= 2.7D-02, -6.2D-01, -2.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 24.966305 11 C s 252 -18.214688 10 C s 97 -16.704074 4 C s 194 -11.182612 8 C s 126 10.892913 5 C s 223 9.523461 9 C s 283 5.697650 11 C py 253 5.255002 10 C px 224 -4.466391 9 C px 98 -4.384278 4 C px Vector 278 Occ=0.000000D+00 E= 1.604319D+00 MO Center= -5.7D-01, 2.6D-01, -5.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 23.483673 9 C s 194 -20.643846 8 C s 126 19.979001 5 C s 252 -17.066918 10 C s 169 -13.680939 7 C s 43 -10.521128 2 N s 225 -9.802200 9 C py 97 8.588504 4 C s 130 8.070150 5 C s 397 7.747343 15 O s Vector 279 Occ=0.000000D+00 E= 1.610540D+00 MO Center= -3.9D-01, 3.7D-01, -2.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 14.477253 8 C s 169 -11.724731 7 C s 223 -10.926052 9 C s 126 -10.845544 5 C s 165 -10.277030 7 C s 99 6.668674 4 C py 224 6.564085 9 C px 252 6.589948 10 C s 130 6.411159 5 C s 195 5.782960 8 C px Vector 280 Occ=0.000000D+00 E= 1.623094D+00 MO Center= -6.1D-01, 2.3D-01, -4.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.202594 11 C s 126 9.873254 5 C s 223 -9.231253 9 C s 254 7.786925 10 C py 252 -7.038604 10 C s 194 -5.780740 8 C s 99 -5.549619 4 C py 128 5.423971 5 C py 169 -5.379550 7 C s 283 5.392495 11 C py Vector 281 Occ=0.000000D+00 E= 1.629612D+00 MO Center= 1.1D-02, 6.1D-01, -1.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.631511 9 C s 194 -9.056950 8 C s 195 -7.443049 8 C px 224 -6.586806 9 C px 97 -6.418561 4 C s 126 -5.820886 5 C s 281 5.176638 11 C s 459 4.996975 17 O s 169 -4.508010 7 C s 484 4.350182 18 O s Vector 282 Occ=0.000000D+00 E= 1.639006D+00 MO Center= -2.8D-01, -1.1D-01, -1.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 18.791768 5 C s 196 8.133453 8 C py 426 -7.580869 16 N s 252 -7.240080 10 C s 430 -7.013002 16 N s 169 -6.188449 7 C s 225 -5.653209 9 C py 43 -5.414630 2 N s 165 -5.381244 7 C s 127 5.347568 5 C px Vector 283 Occ=0.000000D+00 E= 1.647820D+00 MO Center= -5.1D-01, -8.3D-01, -1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.769213 9 C s 169 4.694591 7 C s 194 -4.619540 8 C s 97 4.197667 4 C s 98 3.775673 4 C px 281 -3.649848 11 C s 195 -3.250122 8 C px 224 -3.227661 9 C px 282 3.126173 11 C px 165 2.782788 7 C s Vector 284 Occ=0.000000D+00 E= 1.660099D+00 MO Center= 1.2D+00, 1.7D-01, 3.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.692670 4 C s 281 6.211594 11 C s 224 -5.805821 9 C px 126 -5.761440 5 C s 129 -5.240863 5 C pz 254 5.067510 10 C py 165 -4.553301 7 C s 196 -3.982026 8 C py 195 -3.078616 8 C px 314 2.986992 12 N s Vector 285 Occ=0.000000D+00 E= 1.662319D+00 MO Center= -6.8D-01, -4.2D-01, -7.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.525250 5 C s 169 11.032947 7 C s 194 -8.187712 8 C s 252 -7.036156 10 C s 196 6.623505 8 C py 130 -6.131446 5 C s 128 5.484658 5 C py 165 4.993281 7 C s 281 4.556094 11 C s 484 -4.577736 18 O s Vector 286 Occ=0.000000D+00 E= 1.680032D+00 MO Center= -1.0D-01, 3.6D-01, -2.8D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.274242 4 C s 281 -7.357340 11 C s 165 -6.612848 7 C s 169 -5.720727 7 C s 43 -5.572279 2 N s 252 5.210205 10 C s 129 -4.521776 5 C pz 223 -4.412823 9 C s 130 3.763280 5 C s 194 3.756954 8 C s Vector 287 Occ=0.000000D+00 E= 1.685725D+00 MO Center= -1.0D-01, -2.2D-01, -5.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.626200 11 C s 165 -5.061773 7 C s 254 4.292626 10 C py 426 4.106865 16 N s 430 3.996975 16 N s 39 -3.965447 2 N s 169 -3.908429 7 C s 310 -3.611210 12 N s 223 -3.530463 9 C s 43 2.896468 2 N s Vector 288 Occ=0.000000D+00 E= 1.691103D+00 MO Center= -3.1D-01, -4.0D-01, -4.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.347715 5 C s 194 -6.421222 8 C s 430 5.972931 16 N s 97 -5.449537 4 C s 426 -5.059903 16 N s 39 4.778296 2 N s 43 4.433069 2 N s 98 4.273356 4 C px 310 4.141221 12 N s 196 4.028755 8 C py Vector 289 Occ=0.000000D+00 E= 1.716821D+00 MO Center= -1.2D+00, -8.9D-02, -5.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 13.185476 8 C s 281 -11.983935 11 C s 126 11.717121 5 C s 223 -11.455538 9 C s 252 7.522483 10 C s 97 5.874142 4 C s 98 5.619767 4 C px 165 -4.379606 7 C s 195 4.231485 8 C px 224 3.815763 9 C px Vector 290 Occ=0.000000D+00 E= 1.725992D+00 MO Center= 5.9D-02, -4.9D-01, -4.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.456274 5 C s 194 -8.196760 8 C s 97 -6.546775 4 C s 426 5.666264 16 N s 169 -4.727373 7 C s 225 4.129077 9 C py 287 3.905596 11 C py 536 3.569503 22 H s 254 3.456034 10 C py 122 -3.430244 5 C s Vector 291 Occ=0.000000D+00 E= 1.735376D+00 MO Center= 5.8D-03, -3.8D-01, -4.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.161810 9 C s 310 -8.837488 12 N s 225 -8.465301 9 C py 253 8.301351 10 C px 426 -7.330674 16 N s 195 -7.031668 8 C px 97 6.826518 4 C s 194 -6.803530 8 C s 397 6.140435 15 O s 43 -6.024539 2 N s Vector 292 Occ=0.000000D+00 E= 1.748167D+00 MO Center= 2.5D-01, -6.7D-01, 1.4D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.901052 5 C s 223 10.027027 9 C s 281 8.881597 11 C s 194 -8.261487 8 C s 39 6.110339 2 N s 97 -5.879476 4 C s 310 -5.780349 12 N s 253 5.683636 10 C px 225 -4.585733 9 C py 430 -4.189398 16 N s Vector 293 Occ=0.000000D+00 E= 1.762057D+00 MO Center= -7.5D-01, -3.2D-01, -4.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 13.045633 10 C s 223 -10.711159 9 C s 225 8.334377 9 C py 194 7.938828 8 C s 98 -6.349111 4 C px 253 -6.080599 10 C px 196 -5.784873 8 C py 397 -5.790307 15 O s 283 -5.600354 11 C py 39 -5.401683 2 N s Vector 294 Occ=0.000000D+00 E= 1.775560D+00 MO Center= -6.4D-01, -1.7D-01, -7.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 8.521206 8 C py 225 -7.913049 9 C py 126 6.270665 5 C s 97 5.963270 4 C s 254 -5.970036 10 C py 169 -5.092133 7 C s 223 4.654825 9 C s 224 4.649892 9 C px 197 4.111250 8 C pz 194 -4.046633 8 C s Vector 295 Occ=0.000000D+00 E= 1.800253D+00 MO Center= 4.4D-01, 3.7D-01, 9.8D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.276010 4 C s 281 -9.162346 11 C s 169 -6.033591 7 C s 282 5.755221 11 C px 98 5.532559 4 C px 223 -4.925204 9 C s 43 -4.694203 2 N s 310 4.444913 12 N s 194 4.357407 8 C s 253 -4.257281 10 C px Vector 296 Occ=0.000000D+00 E= 1.803949D+00 MO Center= -4.3D-03, -7.8D-02, 5.7D-03, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 21.692719 5 C s 97 -7.153884 4 C s 122 -7.007125 5 C s 127 5.270985 5 C px 39 -5.102235 2 N s 140 -5.070956 5 C dxx 99 -4.787275 4 C py 310 -4.761487 12 N s 145 -3.838631 5 C dzz 165 -3.851488 7 C s Vector 297 Occ=0.000000D+00 E= 1.820870D+00 MO Center= -1.0D+00, -3.4D-01, -8.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.238916 5 C s 281 -7.154551 11 C s 223 -6.408009 9 C s 195 5.214301 8 C px 131 4.976779 5 C px 224 4.868153 9 C px 253 -4.178304 10 C px 310 3.669510 12 N s 197 3.181124 8 C pz 430 -3.077312 16 N s Vector 298 Occ=0.000000D+00 E= 1.824339D+00 MO Center= 8.7D-01, 1.6D-01, 1.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.426769 11 C s 224 -7.094791 9 C px 310 -6.077020 12 N s 254 6.042266 10 C py 195 -5.356136 8 C px 253 5.233886 10 C px 196 -4.638766 8 C py 97 -4.537781 4 C s 252 -4.491553 10 C s 283 4.481441 11 C py Vector 299 Occ=0.000000D+00 E= 1.835736D+00 MO Center= -8.2D-02, 1.2D-01, -7.6D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.336817 9 C s 252 -6.484762 10 C s 426 -5.513833 16 N s 97 -5.451368 4 C s 225 -5.331011 9 C py 126 -5.092378 5 C s 196 4.343759 8 C py 195 -4.101802 8 C px 397 3.562846 15 O s 144 -3.138405 5 C dyz Vector 300 Occ=0.000000D+00 E= 1.860472D+00 MO Center= -9.4D-01, -1.4D-01, -8.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 -14.972092 7 C s 126 14.718876 5 C s 161 6.547931 7 C s 122 -6.132196 5 C s 140 -4.723747 5 C dxx 223 -4.676588 9 C s 143 -4.648487 5 C dyy 182 4.618956 7 C dyy 179 4.359010 7 C dxx 129 -4.288242 5 C pz Vector 301 Occ=0.000000D+00 E= 1.865094D+00 MO Center= -1.4D-03, 1.9D-01, -9.8D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 5.123165 16 N s 126 -4.464754 5 C s 165 -4.354147 7 C s 252 -3.870750 10 C s 223 -3.835106 9 C s 169 -3.145473 7 C s 133 -3.098926 5 C pz 311 -2.930637 12 N px 130 2.915684 5 C s 102 -2.879449 4 C px Vector 302 Occ=0.000000D+00 E= 1.889057D+00 MO Center= -2.2D-01, 2.3D-01, -2.6D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.165478 9 C s 281 6.065525 11 C s 126 5.822282 5 C s 195 -4.903195 8 C px 196 4.917361 8 C py 225 -4.744612 9 C py 253 4.609566 10 C px 426 -4.588075 16 N s 310 -4.397326 12 N s 397 4.061782 15 O s Vector 303 Occ=0.000000D+00 E= 1.915568D+00 MO Center= -7.4D-01, -4.5D-01, -5.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.822652 5 C s 194 -6.896995 8 C s 223 6.924327 9 C s 165 -6.749796 7 C s 252 -4.999640 10 C s 253 4.527525 10 C px 161 4.327316 7 C s 281 4.201756 11 C s 225 -3.644427 9 C py 133 -3.574482 5 C pz Vector 304 Occ=0.000000D+00 E= 1.947342D+00 MO Center= -3.0D-01, -9.6D-01, -2.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.239722 5 C s 194 -12.420417 8 C s 310 -11.170057 12 N s 253 10.519584 10 C px 97 -8.817164 4 C s 223 8.096364 9 C s 39 5.672105 2 N s 99 5.604037 4 C py 225 -5.576262 9 C py 252 -5.453771 10 C s Vector 305 Occ=0.000000D+00 E= 1.960478D+00 MO Center= 1.2D+00, 1.3D-01, 3.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.311153 5 C s 253 -5.853338 10 C px 281 -5.771948 11 C s 39 -5.390087 2 N s 252 4.311610 10 C s 122 -3.721671 5 C s 165 -3.666009 7 C s 99 -3.645834 4 C py 314 3.621722 12 N s 254 -3.541887 10 C py Vector 306 Occ=0.000000D+00 E= 1.966615D+00 MO Center= 1.6D+00, -2.2D-01, 5.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.556852 11 C s 97 -5.399371 4 C s 252 -5.264952 10 C s 312 -4.191009 12 N py 196 4.138853 8 C py 311 -3.331599 12 N px 339 3.108908 13 O s 126 3.042523 5 C s 427 -2.791866 16 N px 368 -2.443923 14 O s Vector 307 Occ=0.000000D+00 E= 1.987104D+00 MO Center= -4.0D-02, 2.7D-01, 9.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.772048 9 C s 426 -9.319740 16 N s 195 -9.027903 8 C px 196 8.567325 8 C py 252 -5.810014 10 C s 428 5.828414 16 N py 225 -5.549294 9 C py 99 4.315711 4 C py 194 -4.188789 8 C s 39 3.442216 2 N s Vector 308 Occ=0.000000D+00 E= 2.013597D+00 MO Center= 3.9D-02, -7.8D-01, 1.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 10.816630 12 N s 126 7.865543 5 C s 281 -7.663134 11 C s 39 6.020462 2 N s 314 -5.755325 12 N s 98 4.855242 4 C px 169 -4.242955 7 C s 165 -3.571072 7 C s 41 3.342284 2 N py 223 3.212408 9 C s Vector 309 Occ=0.000000D+00 E= 2.031888D+00 MO Center= -4.0D-01, -1.1D-01, -6.7D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 16.161001 16 N s 223 -9.777133 9 C s 195 7.243330 8 C px 196 -7.037206 8 C py 225 5.614871 9 C py 39 -5.139194 2 N s 310 4.904137 12 N s 252 4.586062 10 C s 430 -4.608038 16 N s 428 -4.520009 16 N py Vector 310 Occ=0.000000D+00 E= 2.048793D+00 MO Center= -9.0D-01, -1.3D+00, -3.0D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 18.440786 2 N s 43 -9.036797 2 N s 426 -8.206565 16 N s 99 7.826768 4 C py 196 6.495317 8 C py 97 -5.676224 4 C s 310 -5.264102 12 N s 281 5.144624 11 C s 282 -4.851775 11 C px 225 -4.588612 9 C py Vector 311 Occ=0.000000D+00 E= 2.050584D+00 MO Center= -2.3D-01, -4.7D-01, -3.8D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -13.753279 16 N s 310 12.664787 12 N s 39 -11.148374 2 N s 98 -8.199310 4 C px 281 7.415346 11 C s 169 5.628349 7 C s 41 -5.424331 2 N py 43 5.184538 2 N s 253 -4.802676 10 C px 130 -4.421173 5 C s Vector 312 Occ=0.000000D+00 E= 2.077695D+00 MO Center= -6.6D-01, 9.7D-01, 1.8D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.514550 9 C s 195 -8.154214 8 C px 194 -5.805828 8 C s 126 -4.995474 5 C s 224 -4.566555 9 C px 98 -3.729920 4 C px 99 3.555610 4 C py 427 3.423098 16 N px 455 -3.383681 17 O s 197 -3.331218 8 C pz Vector 313 Occ=0.000000D+00 E= 2.087168D+00 MO Center= -1.1D+00, 2.4D-01, -4.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 10.885828 5 C py 426 9.902687 16 N s 194 -7.954289 8 C s 195 7.014561 8 C px 310 -4.946835 12 N s 98 -4.179731 4 C px 126 3.772762 5 C s 197 3.778877 8 C pz 430 -3.614148 16 N s 281 3.438445 11 C s Vector 314 Occ=0.000000D+00 E= 2.094591D+00 MO Center= 2.7D-01, 6.0D-01, 2.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.554097 11 C s 98 -6.546631 4 C px 39 -4.930706 2 N s 426 4.858402 16 N s 254 4.513919 10 C py 252 -4.432984 10 C s 283 4.288883 11 C py 430 -3.839521 16 N s 401 3.660900 15 O s 546 -3.564081 23 H s Vector 315 Occ=0.000000D+00 E= 2.103858D+00 MO Center= -1.8D-01, 4.4D-01, 6.4D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.219882 11 C s 98 -7.468374 4 C px 169 -7.040783 7 C s 126 -6.224823 5 C s 223 5.912292 9 C s 195 -5.816178 8 C px 224 -5.673984 9 C px 253 5.454512 10 C px 196 -5.123767 8 C py 130 4.410470 5 C s Vector 316 Occ=0.000000D+00 E= 2.127353D+00 MO Center= -1.4D-01, 2.3D-01, -1.9D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.601449 4 C s 126 -7.203753 5 C s 128 7.027327 5 C py 99 5.324836 4 C py 281 -4.844369 11 C s 254 -4.317652 10 C py 39 -4.201422 2 N s 283 -3.397756 11 C py 252 3.148958 10 C s 401 3.108320 15 O s Vector 317 Occ=0.000000D+00 E= 2.139327D+00 MO Center= -3.0D-01, 1.2D-01, -1.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.400593 5 C s 196 10.006270 8 C py 310 7.681495 12 N s 129 5.537447 5 C pz 281 -4.945668 11 C s 225 -4.665473 9 C py 427 -4.106515 16 N px 169 4.023614 7 C s 127 3.861443 5 C px 98 3.807588 4 C px Vector 318 Occ=0.000000D+00 E= 2.147821D+00 MO Center= 4.0D-01, 1.2D+00, 3.9D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.794459 5 C s 169 4.718167 7 C s 430 3.704087 16 N s 130 -3.473075 5 C s 254 3.287312 10 C py 223 -3.211562 9 C s 39 -3.175657 2 N s 133 2.756731 5 C pz 122 -2.557324 5 C s 225 2.561162 9 C py Vector 319 Occ=0.000000D+00 E= 2.164215D+00 MO Center= 9.9D-01, -9.1D-01, 3.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.060321 7 C s 310 3.616618 12 N s 295 3.079201 11 C dxx 269 -2.807639 10 C dyy 97 -2.704624 4 C s 130 -2.602733 5 C s 281 2.475753 11 C s 133 2.342940 5 C pz 297 2.210528 11 C dxz 99 -2.058502 4 C py Vector 320 Occ=0.000000D+00 E= 2.222451D+00 MO Center= -4.0D-01, -1.3D-01, 4.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.149612 11 C s 97 -4.142493 4 C s 98 -3.778376 4 C px 426 3.216844 16 N s 282 -3.030034 11 C px 195 2.518979 8 C px 39 -2.428124 2 N s 196 -2.227910 8 C py 253 2.236046 10 C px 100 -2.110264 4 C pz Vector 321 Occ=0.000000D+00 E= 2.224732D+00 MO Center= 2.4D-01, -9.1D-01, 1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.369013 9 C s 254 -3.378621 10 C py 194 -2.775307 8 C s 195 -2.538477 8 C px 310 -1.982978 12 N s 281 -1.958915 11 C s 225 -1.882906 9 C py 126 1.413363 5 C s 112 -1.334452 4 C dxy 252 -1.313153 10 C s Vector 322 Occ=0.000000D+00 E= 2.269821D+00 MO Center= 5.0D-01, -1.9D-01, 2.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.923485 11 C s 97 -6.008973 4 C s 39 -4.268348 2 N s 296 4.177326 11 C dxy 535 4.168913 22 H s 254 3.801662 10 C py 283 3.482495 11 C py 310 -3.268635 12 N s 98 -2.998331 4 C px 126 2.926292 5 C s Vector 323 Occ=0.000000D+00 E= 2.304751D+00 MO Center= -1.3D-01, 9.0D-01, 2.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 15.610638 16 N s 196 -6.138098 8 C py 126 -5.630015 5 C s 535 5.253624 22 H s 223 -4.803778 9 C s 225 4.697260 9 C py 401 -4.564643 15 O s 296 4.409280 11 C dxy 195 3.786983 8 C px 298 -3.710394 11 C dyy Vector 324 Occ=0.000000D+00 E= 2.329012D+00 MO Center= -1.6D-01, 2.7D-01, 1.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.946469 2 N s 238 -3.680477 9 C dxy 209 -2.546145 8 C dxy 266 2.556854 10 C dxx 169 -2.532110 7 C s 43 -2.260263 2 N s 426 -2.245832 16 N s 53 -2.114283 2 N dxx 56 -1.875645 2 N dyy 546 -1.871223 23 H s Vector 325 Occ=0.000000D+00 E= 2.348547D+00 MO Center= 1.1D+00, 3.4D-01, 5.9D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.460279 16 N s 310 6.376470 12 N s 225 4.759676 9 C py 196 -4.243763 8 C py 401 -3.745956 15 O s 535 -3.218748 22 H s 43 -3.040349 2 N s 169 -3.024097 7 C s 546 2.882336 23 H s 455 -2.653680 17 O s Vector 326 Occ=0.000000D+00 E= 2.363960D+00 MO Center= -2.7D-01, 7.4D-01, 1.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.533731 4 C s 310 -2.292224 12 N s 281 -2.103959 11 C s 430 1.905182 16 N s 252 1.871609 10 C s 169 1.858743 7 C s 535 -1.843122 22 H s 324 1.579956 12 N dxx 277 1.472887 11 C s 209 -1.412260 8 C dxy Vector 327 Occ=0.000000D+00 E= 2.377994D+00 MO Center= -2.7D-02, -1.4D+00, -3.4D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.474633 7 C s 535 3.284735 22 H s 296 2.535194 11 C dxy 43 2.512566 2 N s 310 2.459131 12 N s 133 2.420453 5 C pz 298 -2.426700 11 C dyy 266 2.408263 10 C dxx 426 2.350548 16 N s 130 -2.246210 5 C s Vector 328 Occ=0.000000D+00 E= 2.418789D+00 MO Center= -5.8D-02, 4.9D-01, 1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 3.343789 12 N s 39 2.645322 2 N s 281 -2.543764 11 C s 223 2.329483 9 C s 324 -2.160293 12 N dxx 266 2.124792 10 C dxx 209 -2.092526 8 C dxy 254 -1.967486 10 C py 372 -1.976579 14 O s 314 1.936229 12 N s Vector 329 Occ=0.000000D+00 E= 2.431268D+00 MO Center= 1.2D+00, -6.9D-01, 4.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.092638 2 N s 223 4.658428 9 C s 310 -4.372631 12 N s 194 -3.264552 8 C s 314 -2.933949 12 N s 126 -2.783875 5 C s 253 2.579855 10 C px 426 2.528505 16 N s 99 2.472440 4 C py 53 -2.365656 2 N dxx Vector 330 Occ=0.000000D+00 E= 2.464696D+00 MO Center= -4.4D-01, 1.4D+00, 2.1D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.468676 9 C s 440 -2.946549 16 N dxx 455 2.742046 17 O s 426 2.718608 16 N s 209 -2.536244 8 C dxy 310 -2.482680 12 N s 43 -2.455946 2 N s 211 2.419834 8 C dyy 238 -2.184539 9 C dxy 194 -2.094010 8 C s Vector 331 Occ=0.000000D+00 E= 2.502097D+00 MO Center= 8.4D-01, 7.5D-01, 5.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 11.961725 15 O s 225 -6.752842 9 C py 426 -6.225531 16 N s 310 -5.199539 12 N s 196 4.752887 8 C py 252 -4.002247 10 C s 398 -3.833042 15 O px 238 -3.694383 9 C dxy 240 -3.499912 9 C dyy 209 -3.213618 8 C dxy Vector 332 Occ=0.000000D+00 E= 2.558116D+00 MO Center= 7.6D-01, 6.9D-01, 4.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 10.330755 15 O s 252 -4.649758 10 C s 126 4.250840 5 C s 225 -3.866509 9 C py 545 -3.748032 23 H s 267 -3.646708 10 C dxy 398 -3.663489 15 O px 310 -3.237159 12 N s 368 2.821313 14 O s 196 2.782853 8 C py Vector 333 Occ=0.000000D+00 E= 2.562185D+00 MO Center= -3.2D-01, 1.0D+00, 1.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.594068 5 C s 455 -4.615616 17 O s 430 -4.463930 16 N s 296 4.199003 11 C dxy 99 -3.750548 4 C py 194 -3.698245 8 C s 397 -3.663723 15 O s 39 -3.506710 2 N s 219 3.472034 9 C s 535 3.169729 22 H s Vector 334 Occ=0.000000D+00 E= 2.610711D+00 MO Center= 2.6D-01, 1.5D+00, 4.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 6.030164 9 C py 194 5.614973 8 C s 397 -5.359655 15 O s 223 -5.179670 9 C s 455 4.956495 17 O s 430 4.107712 16 N s 195 3.987969 8 C px 401 -3.934321 15 O s 224 3.792858 9 C px 399 3.564139 15 O py Vector 335 Occ=0.000000D+00 E= 2.625666D+00 MO Center= 2.0D+00, 2.6D-01, 7.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 5.325187 13 O s 314 4.420896 12 N s 368 4.402690 14 O s 310 -3.817201 12 N s 397 -3.759469 15 O s 311 -3.611838 12 N px 455 -3.500841 17 O s 426 3.334193 16 N s 225 2.923462 9 C py 39 -2.850703 2 N s Vector 336 Occ=0.000000D+00 E= 2.638082D+00 MO Center= -1.1D+00, -8.2D-01, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.691190 2 N s 68 -6.122074 3 O s 169 -5.514992 7 C s 43 -5.264943 2 N s 10 -4.159288 1 O s 126 3.952805 5 C s 455 -3.152390 17 O s 97 -3.128670 4 C s 69 -2.929957 3 O px 130 2.845893 5 C s Vector 337 Occ=0.000000D+00 E= 2.651694D+00 MO Center= 8.1D-01, 3.3D-01, 2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.497831 13 O s 455 4.706428 17 O s 39 4.374576 2 N s 430 4.358341 16 N s 10 -4.002526 1 O s 43 -4.009138 2 N s 223 -3.570752 9 C s 428 -3.549550 16 N py 195 3.319906 8 C px 312 -3.334189 12 N py Vector 338 Occ=0.000000D+00 E= 2.657141D+00 MO Center= 1.7D+00, -1.9D-01, 9.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 7.547809 14 O s 312 5.084617 12 N py 126 3.875816 5 C s 455 3.326201 17 O s 370 3.289482 14 O py 339 -3.231268 13 O s 254 -2.941238 10 C py 195 2.642165 8 C px 10 -2.483950 1 O s 313 -2.464813 12 N pz Vector 339 Occ=0.000000D+00 E= 2.674599D+00 MO Center= -1.5D+00, 8.7D-01, -2.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 8.038796 18 O s 223 6.687463 9 C s 195 -6.369215 8 C px 426 -5.781632 16 N s 427 5.318659 16 N px 128 -4.456573 5 C py 68 -4.323263 3 O s 485 4.147308 18 O px 455 -3.834901 17 O s 126 -3.701464 5 C s Vector 340 Occ=0.000000D+00 E= 2.690261D+00 MO Center= -1.2D+00, -2.1D+00, -4.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.722637 1 O s 68 -7.387090 3 O s 40 -7.284786 2 N px 98 6.520992 4 C px 281 -6.051653 11 C s 126 5.631939 5 C s 41 5.055809 2 N py 169 -5.015459 7 C s 12 3.938433 1 O py 484 -3.663097 18 O s Vector 341 Occ=0.000000D+00 E= 2.708935D+00 MO Center= -6.5D-01, 6.2D-01, -3.6D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.196435 8 C s 430 -7.320890 16 N s 126 -5.574492 5 C s 484 -4.854990 18 O s 296 4.155575 11 C dxy 97 3.861495 4 C s 314 3.781684 12 N s 459 3.706864 17 O s 427 -3.493414 16 N px 112 3.433164 4 C dxy Vector 342 Occ=0.000000D+00 E= 2.778729D+00 MO Center= 6.8D-01, 9.4D-01, 2.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 4.644688 12 N s 238 -4.249712 9 C dxy 43 -3.983099 2 N s 97 3.666039 4 C s 209 -3.635757 8 C dxy 223 -3.300254 9 C s 372 -3.157969 14 O s 200 2.869803 8 C py 229 -2.741406 9 C py 267 -2.710830 10 C dxy Vector 343 Occ=0.000000D+00 E= 2.781532D+00 MO Center= 1.2D+00, -4.2D-01, 5.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.011978 11 C s 223 5.446799 9 C s 252 -4.387762 10 C s 314 -3.990361 12 N s 195 -3.600523 8 C px 43 -3.527544 2 N s 224 -3.379844 9 C px 194 -3.255818 8 C s 257 3.073484 10 C px 112 -3.056922 4 C dxy Vector 344 Occ=0.000000D+00 E= 2.808917D+00 MO Center= 7.6D-01, 5.2D-01, 3.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.016626 16 N s 426 4.386362 16 N s 196 -3.191278 8 C py 459 -3.167912 17 O s 314 -3.103667 12 N s 238 -2.752841 9 C dxy 546 2.674118 23 H s 311 2.486431 12 N px 126 -2.292799 5 C s 209 -2.194063 8 C dxy Vector 345 Occ=0.000000D+00 E= 2.815209D+00 MO Center= -6.1D-01, -1.8D+00, -2.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.619004 2 N s 39 5.415684 2 N s 97 -4.846259 4 C s 223 4.196844 9 C s 430 -3.495569 16 N s 169 -3.029201 7 C s 14 -2.987410 1 O s 72 -3.001031 3 O s 103 2.797329 4 C py 54 -2.538733 2 N dxy Vector 346 Occ=0.000000D+00 E= 2.898825D+00 MO Center= -5.8D-01, 6.9D-01, -1.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.544595 15 O s 426 -5.421541 16 N s 169 5.274218 7 C s 281 -5.072336 11 C s 225 -4.352869 9 C py 43 4.196537 2 N s 39 4.135395 2 N s 254 -3.574802 10 C py 545 -3.589123 23 H s 196 3.336616 8 C py Vector 347 Occ=0.000000D+00 E= 2.924522D+00 MO Center= -1.0D+00, 5.8D-01, -6.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.150596 7 C s 126 7.709309 5 C s 133 4.881234 5 C pz 130 -4.828530 5 C s 430 4.499284 16 N s 426 4.282166 16 N s 397 -3.736741 15 O s 43 3.146195 2 N s 102 3.155964 4 C px 199 3.035844 8 C px Vector 348 Occ=0.000000D+00 E= 2.946136D+00 MO Center= -1.5D-01, -2.9D-01, -5.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.630929 5 C s 169 -5.427303 7 C s 195 4.658858 8 C px 430 -4.662115 16 N s 224 4.567796 9 C px 223 -4.437998 9 C s 281 -3.944111 11 C s 199 -3.503504 8 C px 130 3.475907 5 C s 43 -3.451829 2 N s Vector 349 Occ=0.000000D+00 E= 2.979610D+00 MO Center= -5.0D-01, 6.5D-03, -9.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.452912 5 C s 281 -7.396287 11 C s 194 -6.152677 8 C s 98 5.389814 4 C px 169 -4.295011 7 C s 282 3.760108 11 C px 196 3.527104 8 C py 130 3.361924 5 C s 195 3.085958 8 C px 43 -2.947713 2 N s Vector 350 Occ=0.000000D+00 E= 3.027108D+00 MO Center= -3.7D-01, 4.9D-01, -6.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.914630 5 C s 97 -5.726531 4 C s 430 -5.495248 16 N s 99 -3.659184 4 C py 132 3.529973 5 C py 128 -3.370807 5 C py 525 2.858807 21 H s 169 -2.747703 7 C s 488 2.733434 18 O s 223 -2.690572 9 C s Vector 351 Occ=0.000000D+00 E= 3.036394D+00 MO Center= 3.4D-01, 1.2D+00, 2.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 4.909870 23 H s 200 2.925541 8 C py 132 -2.786320 5 C py 397 -2.463327 15 O s 455 2.445093 17 O s 223 -2.290697 9 C s 126 -2.273760 5 C s 97 2.193742 4 C s 432 -2.022591 16 N py 229 -1.982974 9 C py Vector 352 Occ=0.000000D+00 E= 3.055912D+00 MO Center= -1.6D-01, 1.0D-02, -6.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.119341 11 C s 126 2.974848 5 C s 314 -2.746522 12 N s 97 -2.469454 4 C s 283 2.425129 11 C py 310 -2.326346 12 N s 488 -2.324981 18 O s 132 -2.168798 5 C py 430 1.938901 16 N s 99 -1.879968 4 C py Vector 353 Occ=0.000000D+00 E= 3.067276D+00 MO Center= 1.4D-01, 7.6D-02, -2.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.940549 5 C s 169 -4.710580 7 C s 223 4.673458 9 C s 194 -4.090712 8 C s 252 -3.379961 10 C s 225 -3.259764 9 C py 196 2.970729 8 C py 426 -2.822157 16 N s 254 -2.625400 10 C py 122 -2.517220 5 C s Vector 354 Occ=0.000000D+00 E= 3.084871D+00 MO Center= -1.0D-01, -2.0D-01, -7.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.408509 7 C s 281 4.091024 11 C s 130 -3.618842 5 C s 223 3.504240 9 C s 43 3.437498 2 N s 194 3.349085 8 C s 126 -3.214040 5 C s 515 3.098392 20 H s 426 -3.051734 16 N s 98 -2.760415 4 C px Vector 355 Occ=0.000000D+00 E= 3.141513D+00 MO Center= 9.0D-02, 1.7D-01, -2.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.349483 9 C s 281 4.250576 11 C s 252 -3.750087 10 C s 14 -3.387566 1 O s 253 3.134562 10 C px 97 -3.009335 4 C s 147 2.390955 6 H s 44 2.355142 2 N px 254 -2.150134 10 C py 310 -2.141297 12 N s Vector 356 Occ=0.000000D+00 E= 3.161501D+00 MO Center= -2.8D-01, -3.1D-01, -3.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.068708 4 C s 194 3.778945 8 C s 281 -3.450642 11 C s 147 -2.403644 6 H s 126 -2.363070 5 C s 535 -2.332762 22 H s 277 2.130229 11 C s 372 2.124838 14 O s 314 -2.012395 12 N s 459 1.936422 17 O s Vector 357 Occ=0.000000D+00 E= 3.187876D+00 MO Center= 5.4D-02, -1.5D-01, -2.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.670606 11 C s 252 -2.619436 10 C s 515 -2.118329 20 H s 283 1.818705 11 C py 254 1.518935 10 C py 372 -1.456951 14 O s 97 -1.424577 4 C s 161 1.368478 7 C s 316 -1.291712 12 N py 72 1.251154 3 O s Vector 358 Occ=0.000000D+00 E= 3.205528D+00 MO Center= -6.1D-01, -1.4D-01, -5.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.800340 5 C s 97 -9.045220 4 C s 194 -7.933956 8 C s 281 6.580750 11 C s 252 -5.350788 10 C s 165 3.852569 7 C s 283 3.753609 11 C py 99 -3.484116 4 C py 72 3.251367 3 O s 14 -3.171252 1 O s Vector 359 Occ=0.000000D+00 E= 3.295621D+00 MO Center= -9.8D-01, 2.4D-01, -9.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.252494 16 N s 281 -3.856238 11 C s 455 3.666545 17 O s 459 -3.244034 17 O s 252 3.146092 10 C s 169 3.026467 7 C s 199 2.820704 8 C px 488 -2.609064 18 O s 147 2.572570 6 H s 223 -2.485501 9 C s Vector 360 Occ=0.000000D+00 E= 3.302060D+00 MO Center= -6.3D-01, -4.8D-01, -7.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.125450 2 N s 72 -4.358664 3 O s 430 -3.660078 16 N s 97 3.498845 4 C s 10 3.240191 1 O s 14 -2.967443 1 O s 68 2.898001 3 O s 223 -2.711999 9 C s 459 2.676760 17 O s 103 2.588657 4 C py Vector 361 Occ=0.000000D+00 E= 3.307612D+00 MO Center= -4.4D-02, -2.8D-01, -6.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.598913 5 C s 314 4.863756 12 N s 165 -4.347040 7 C s 372 -3.930732 14 O s 147 -2.814567 6 H s 515 2.755477 20 H s 368 2.601305 14 O s 397 2.484621 15 O s 430 2.362726 16 N s 339 2.125916 13 O s Vector 362 Occ=0.000000D+00 E= 3.335886D+00 MO Center= 1.1D+00, -5.6D-03, 3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.368144 12 N s 343 -8.986006 13 O s 43 -7.374439 2 N s 339 6.497750 13 O s 430 -6.159285 16 N s 126 -6.127513 5 C s 14 5.744433 1 O s 10 -5.051859 1 O s 257 -4.761421 10 C px 455 -3.765492 17 O s Vector 363 Occ=0.000000D+00 E= 3.348507D+00 MO Center= -6.5D-01, 2.1D-01, -7.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.565710 16 N s 455 4.360616 17 O s 372 -4.289689 14 O s 43 -4.223670 2 N s 459 -4.227092 17 O s 368 3.735869 14 O s 126 2.526344 5 C s 488 -2.534982 18 O s 10 -2.343858 1 O s 14 2.193549 1 O s Vector 364 Occ=0.000000D+00 E= 3.365986D+00 MO Center= 6.6D-01, 3.9D-01, 1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 9.114893 13 O s 459 7.403055 17 O s 372 -7.263617 14 O s 430 -7.083191 16 N s 339 -6.928449 13 O s 455 -6.619009 17 O s 43 -6.267033 2 N s 316 -5.940270 12 N py 368 5.027145 14 O s 72 3.700384 3 O s Vector 365 Occ=0.000000D+00 E= 3.381368D+00 MO Center= 1.2D+00, -3.9D-01, 4.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 10.112262 14 O s 368 -8.168610 14 O s 459 6.413804 17 O s 343 -6.260108 13 O s 316 5.611726 12 N py 126 5.169163 5 C s 339 4.631077 13 O s 455 -4.531208 17 O s 281 4.170681 11 C s 14 3.797881 1 O s Vector 366 Occ=0.000000D+00 E= 3.391727D+00 MO Center= -1.3D+00, -2.1D+00, -5.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 15.090623 3 O s 14 -12.313295 1 O s 68 -10.743743 3 O s 44 9.861484 2 N px 10 8.100485 1 O s 45 -4.858360 2 N py 343 -4.841704 13 O s 488 -4.843200 18 O s 484 4.488148 18 O s 286 4.379883 11 C px Vector 367 Occ=0.000000D+00 E= 3.394269D+00 MO Center= -9.1D-01, 1.2D+00, -1.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 12.229156 18 O s 484 -9.105157 18 O s 431 5.912203 16 N px 459 -5.762962 17 O s 430 -5.466248 16 N s 397 -4.775162 15 O s 14 -3.574462 1 O s 169 3.516979 7 C s 43 3.245519 2 N s 433 3.074479 16 N pz Vector 368 Occ=0.000000D+00 E= 3.408111D+00 MO Center= 4.2D-01, -1.2D-01, 6.5D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.938632 5 C s 314 -5.056553 12 N s 484 -4.957893 18 O s 343 4.746663 13 O s 488 4.529955 18 O s 281 4.415384 11 C s 339 -3.816029 13 O s 72 3.763980 3 O s 43 -3.740069 2 N s 430 -3.727366 16 N s Vector 369 Occ=0.000000D+00 E= 3.421533D+00 MO Center= -5.0D-01, 2.8D-01, -2.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 11.011851 17 O s 455 -7.647910 17 O s 488 -7.291148 18 O s 397 -5.776531 15 O s 432 -5.121708 16 N py 252 5.055816 10 C s 431 -5.037399 16 N px 72 -4.873428 3 O s 126 -4.809323 5 C s 43 4.640765 2 N s Vector 370 Occ=0.000000D+00 E= 3.441028D+00 MO Center= 2.2D-01, -8.7D-01, -7.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.794368 1 O s 43 -6.398817 2 N s 281 6.130727 11 C s 126 5.585465 5 C s 10 -5.135274 1 O s 103 -4.059270 4 C py 132 3.744540 5 C py 372 3.577465 14 O s 99 -3.249653 4 C py 169 -3.045260 7 C s Vector 371 Occ=0.000000D+00 E= 3.443030D+00 MO Center= 3.4D-01, 6.8D-01, 1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.108148 9 C s 314 -4.213525 12 N s 397 3.606564 15 O s 426 -3.401532 16 N s 225 -3.360811 9 C py 339 -3.219056 13 O s 196 3.031190 8 C py 459 3.045359 17 O s 281 2.956097 11 C s 252 -2.504811 10 C s Vector 372 Occ=0.000000D+00 E= 3.467256D+00 MO Center= 3.1D-01, -4.6D-01, 2.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.956020 5 C s 252 -5.180316 10 C s 196 5.064310 8 C py 484 -4.940323 18 O s 97 -4.272399 4 C s 194 -3.847877 8 C s 488 3.831796 18 O s 14 -3.302511 1 O s 397 3.104920 15 O s 314 2.835080 12 N s Vector 373 Occ=0.000000D+00 E= 3.479573D+00 MO Center= 3.4D-01, 1.8D-01, 5.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 -9.250808 15 O s 194 8.941477 8 C s 281 -5.411182 11 C s 225 5.013070 9 C py 430 -4.731244 16 N s 252 4.584223 10 C s 223 -4.063275 9 C s 459 4.014396 17 O s 196 -3.795128 8 C py 165 -3.624568 7 C s Vector 374 Occ=0.000000D+00 E= 3.503095D+00 MO Center= -2.6D-01, -3.6D-01, -4.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.277877 4 C s 281 -6.672549 11 C s 252 5.905499 10 C s 283 -4.630381 11 C py 99 4.197205 4 C py 430 -4.125909 16 N s 253 -3.590643 10 C px 194 3.517195 8 C s 254 -3.148775 10 C py 397 -3.016074 15 O s Vector 375 Occ=0.000000D+00 E= 3.508262D+00 MO Center= -2.0D-01, 7.2D-02, -1.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.025176 16 N s 223 -4.754551 9 C s 397 -4.197901 15 O s 195 3.609525 8 C px 224 3.382989 9 C px 43 -3.284941 2 N s 372 3.218092 14 O s 488 -2.907227 18 O s 200 -2.865926 8 C py 426 2.755605 16 N s Vector 376 Occ=0.000000D+00 E= 3.547533D+00 MO Center= -2.6D-01, -1.5D-01, -5.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.972879 5 C s 169 -8.739617 7 C s 165 -8.237429 7 C s 223 -6.665275 9 C s 43 -5.172265 2 N s 130 4.647773 5 C s 281 -3.315320 11 C s 133 -3.178777 5 C pz 168 -3.011221 7 C pz 102 -2.885536 4 C px Vector 377 Occ=0.000000D+00 E= 3.556897D+00 MO Center= -3.4D-01, 2.7D-01, -4.9D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -5.113822 11 C s 43 5.035984 2 N s 126 4.541810 5 C s 397 3.250331 15 O s 223 2.799640 9 C s 225 -2.659783 9 C py 196 2.296159 8 C py 314 2.268733 12 N s 368 2.148333 14 O s 10 1.914943 1 O s Vector 378 Occ=0.000000D+00 E= 3.582786D+00 MO Center= -2.1D-01, -3.2D-02, -7.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.623902 7 C s 165 6.783622 7 C s 126 -5.653362 5 C s 194 4.084396 8 C s 223 -3.425413 9 C s 168 3.343151 7 C pz 130 -3.234149 5 C s 97 3.170740 4 C s 129 3.091127 5 C pz 314 2.879938 12 N s Vector 379 Occ=0.000000D+00 E= 3.598705D+00 MO Center= 7.5D-02, -4.1D-01, -1.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.969041 5 C s 252 -11.871581 10 C s 97 -8.201080 4 C s 169 -7.717008 7 C s 281 6.175113 11 C s 283 5.716035 11 C py 99 -4.764686 4 C py 165 -4.457565 7 C s 253 4.344561 10 C px 430 -4.225967 16 N s Vector 380 Occ=0.000000D+00 E= 3.629973D+00 MO Center= 1.3D-01, -2.7D-01, -1.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.890848 5 C s 252 -4.788678 10 C s 43 -3.229406 2 N s 430 -3.216884 16 N s 196 3.000074 8 C py 127 2.863832 5 C px 99 -2.524014 4 C py 223 2.403057 9 C s 129 2.321463 5 C pz 169 -2.234052 7 C s Vector 381 Occ=0.000000D+00 E= 3.651407D+00 MO Center= 1.8D-01, 3.8D-01, -2.7D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.369827 8 C s 430 -3.704633 16 N s 97 -3.677634 4 C s 128 -3.329384 5 C py 165 2.565647 7 C s 223 2.227868 9 C s 455 -2.117845 17 O s 127 2.089159 5 C px 200 2.066048 8 C py 99 -1.859330 4 C py Vector 382 Occ=0.000000D+00 E= 3.663204D+00 MO Center= 3.3D-01, 1.5D-01, -4.5D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.180469 9 C s 314 -4.683740 12 N s 126 -3.530907 5 C s 252 2.590721 10 C s 343 2.532288 13 O s 339 -2.512965 13 O s 39 -2.484904 2 N s 257 2.439458 10 C px 196 -2.275111 8 C py 238 -1.967241 9 C dxy Vector 383 Occ=0.000000D+00 E= 3.672077D+00 MO Center= 1.2D-01, 1.3D-01, -6.3D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.600119 10 C s 281 -4.140161 11 C s 14 -3.212369 1 O s 430 2.865798 16 N s 43 2.799907 2 N s 10 2.760146 1 O s 223 -2.733302 9 C s 195 2.399483 8 C px 225 2.404828 9 C py 126 -2.369966 5 C s Vector 384 Occ=0.000000D+00 E= 3.676728D+00 MO Center= -2.6D-01, -2.0D-01, -2.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 3.621380 4 C px 126 2.623661 5 C s 426 2.418412 16 N s 129 2.368227 5 C pz 282 2.149327 11 C px 252 -2.130487 10 C s 525 -2.080452 21 H s 195 1.953392 8 C px 127 -1.712879 5 C px 254 1.672464 10 C py Vector 385 Occ=0.000000D+00 E= 3.687440D+00 MO Center= -3.1D-02, 1.8D-02, -4.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.212469 5 C s 252 -4.689970 10 C s 194 -3.833385 8 C s 127 3.784250 5 C px 97 -3.492171 4 C s 281 3.301890 11 C s 253 3.054394 10 C px 99 -2.842919 4 C py 165 2.725954 7 C s 169 2.482441 7 C s Vector 386 Occ=0.000000D+00 E= 3.706170D+00 MO Center= -3.3D-01, 1.4D-02, -6.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.900340 7 C s 169 5.020425 7 C s 314 -4.130813 12 N s 97 -3.427870 4 C s 196 3.091541 8 C py 43 2.972741 2 N s 39 2.930585 2 N s 129 2.827513 5 C pz 130 -2.561438 5 C s 225 -2.498889 9 C py Vector 387 Occ=0.000000D+00 E= 3.717978D+00 MO Center= -3.4D-01, -1.4D-01, -4.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 4.812047 7 C s 169 3.789093 7 C s 426 3.313950 16 N s 97 -3.081891 4 C s 129 2.493717 5 C pz 195 2.370002 8 C px 535 2.368694 22 H s 168 2.155469 7 C pz 397 -2.084062 15 O s 130 -2.005890 5 C s Vector 388 Occ=0.000000D+00 E= 3.724121D+00 MO Center= -1.1D-01, 3.5D-02, -6.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.639150 8 C s 126 -5.666358 5 C s 430 -4.109612 16 N s 97 4.069258 4 C s 252 3.395498 10 C s 165 -3.181098 7 C s 253 -2.499557 10 C px 129 -2.477016 5 C pz 223 -2.392951 9 C s 169 -2.262848 7 C s Vector 389 Occ=0.000000D+00 E= 3.736313D+00 MO Center= 8.3D-02, -2.1D-01, -3.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.219872 9 C s 252 -4.008032 10 C s 169 -3.484662 7 C s 97 -3.091564 4 C s 254 -2.460004 10 C py 253 2.441733 10 C px 225 -2.421457 9 C py 147 -2.312040 6 H s 282 -2.299994 11 C px 127 -2.191593 5 C px Vector 390 Occ=0.000000D+00 E= 3.773250D+00 MO Center= -3.0D-01, -1.8D-01, -4.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.809522 10 C s 283 -3.243809 11 C py 254 -2.817636 10 C py 282 -2.430057 11 C px 98 -1.931905 4 C px 14 -1.894677 1 O s 112 1.840372 4 C dxy 372 1.818417 14 O s 99 1.785916 4 C py 257 1.753234 10 C px Vector 391 Occ=0.000000D+00 E= 3.785253D+00 MO Center= -9.2D-01, -1.6D-02, -1.4D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 3.401133 5 C px 166 -2.853383 7 C px 223 -2.830695 9 C s 430 2.752942 16 N s 43 2.463474 2 N s 488 -2.298843 18 O s 515 2.088381 20 H s 39 -1.862933 2 N s 147 1.814816 6 H s 72 -1.788089 3 O s Vector 392 Occ=0.000000D+00 E= 3.797870D+00 MO Center= -7.2D-01, -3.8D-01, -1.3D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 3.989146 5 C py 223 -2.620067 9 C s 167 -2.275223 7 C py 180 2.162412 7 C dxy 195 1.653619 8 C px 97 1.553789 4 C s 200 -1.533065 8 C py 126 1.395647 5 C s 484 -1.378744 18 O s 98 -1.340179 4 C px Vector 393 Occ=0.000000D+00 E= 3.812057D+00 MO Center= -6.2D-02, -1.3D-01, -1.2D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.297311 9 C s 194 -5.942419 8 C s 98 5.174530 4 C px 195 -5.169613 8 C px 252 -5.030874 10 C s 97 4.386872 4 C s 224 -4.010264 9 C px 281 -3.629057 11 C s 282 3.534132 11 C px 253 2.697222 10 C px Vector 394 Occ=0.000000D+00 E= 3.815071D+00 MO Center= -3.0D-01, -1.7D-02, -3.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.611376 5 C s 252 -3.366956 10 C s 397 3.289719 15 O s 195 3.047937 8 C px 430 -2.387604 16 N s 225 -2.184395 9 C py 253 2.141123 10 C px 267 -2.110961 10 C dxy 281 2.094756 11 C s 128 1.894314 5 C py Vector 395 Occ=0.000000D+00 E= 3.835551D+00 MO Center= -6.4D-01, -7.6D-03, -6.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 7.219429 5 C py 97 5.183035 4 C s 196 4.202957 8 C py 194 -4.160788 8 C s 99 3.702259 4 C py 98 -3.225558 4 C px 126 -2.743339 5 C s 430 2.391012 16 N s 225 -2.338598 9 C py 141 2.205136 5 C dxy Vector 396 Occ=0.000000D+00 E= 3.862088D+00 MO Center= -5.1D-01, -3.9D-01, -4.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.210682 4 C s 126 -4.543171 5 C s 535 -3.001597 22 H s 99 2.710945 4 C py 525 2.256065 21 H s 128 2.144063 5 C py 129 -2.118433 5 C pz 147 2.113000 6 H s 225 2.057418 9 C py 277 1.990781 11 C s Vector 397 Occ=0.000000D+00 E= 3.868989D+00 MO Center= -4.3D-01, -9.1D-02, -6.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.636500 11 C s 194 3.307665 8 C s 505 2.364755 19 H s 126 -2.114048 5 C s 183 -2.080670 7 C dyz 99 1.997030 4 C py 430 -1.992748 16 N s 254 1.961981 10 C py 141 1.919134 5 C dxy 459 1.917839 17 O s Vector 398 Occ=0.000000D+00 E= 3.893958D+00 MO Center= -3.1D-01, 3.6D-01, -2.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.344093 10 C s 126 -6.048034 5 C s 223 -5.780950 9 C s 225 5.100670 9 C py 194 4.799113 8 C s 397 -3.960925 15 O s 196 -3.281412 8 C py 253 -2.574361 10 C px 122 2.474400 5 C s 430 2.256678 16 N s Vector 399 Occ=0.000000D+00 E= 3.914596D+00 MO Center= -8.5D-01, -2.3D-01, -4.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.625332 5 C s 169 -11.017279 7 C s 97 -9.792592 4 C s 194 -9.007833 8 C s 130 5.612110 5 C s 133 -5.357370 5 C pz 99 -3.200888 4 C py 129 3.180605 5 C pz 426 2.695121 16 N s 101 2.647079 4 C s Vector 400 Occ=0.000000D+00 E= 3.917915D+00 MO Center= -1.3D-01, 1.6D-01, -9.3D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.195839 9 C s 225 -3.533041 9 C py 194 -3.102721 8 C s 397 3.110274 15 O s 169 -3.055326 7 C s 253 2.304582 10 C px 238 -2.008506 9 C dxy 133 -1.767843 5 C pz 254 -1.652309 10 C py 314 -1.531272 12 N s Vector 401 Occ=0.000000D+00 E= 3.937094D+00 MO Center= -7.2D-01, 3.6D-01, -1.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.649040 9 C s 126 2.943813 5 C s 194 -2.613179 8 C s 195 -2.606953 8 C px 43 -2.204743 2 N s 252 -2.147034 10 C s 200 -2.068275 8 C py 201 1.797496 8 C pz 104 -1.726380 4 C pz 224 -1.682796 9 C px Vector 402 Occ=0.000000D+00 E= 3.974756D+00 MO Center= 1.3D-01, 2.1D+00, 4.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 2.910230 8 C s 126 -2.281921 5 C s 223 -1.783669 9 C s 252 1.721907 10 C s 257 1.499286 10 C px 281 -1.400917 11 C s 122 1.385310 5 C s 169 1.388060 7 C s 128 -1.378197 5 C py 98 1.366946 4 C px Vector 403 Occ=0.000000D+00 E= 3.987310D+00 MO Center= -5.5D-01, -2.9D-01, -4.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.955684 5 C s 194 -10.313105 8 C s 97 -9.774370 4 C s 223 9.257349 9 C s 252 -8.336395 10 C s 169 -6.437924 7 C s 281 5.924368 11 C s 225 -4.486625 9 C py 133 -3.561783 5 C pz 130 3.358660 5 C s Vector 404 Occ=0.000000D+00 E= 3.997424D+00 MO Center= -5.7D-01, 4.5D-02, -5.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.237535 4 C s 122 2.242787 5 C s 126 -2.128428 5 C s 238 -2.050208 9 C dxy 145 1.876735 5 C dzz 131 1.857656 5 C px 269 -1.757611 10 C dyy 211 -1.705080 8 C dyy 223 1.628758 9 C s 142 1.609981 5 C dxz Vector 405 Occ=0.000000D+00 E= 4.012841D+00 MO Center= -1.1D+00, -2.4D-02, -2.2D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.238604 11 C s 132 3.406600 5 C py 97 -2.904053 4 C s 126 2.908549 5 C s 430 -2.744301 16 N s 195 2.445959 8 C px 128 2.324071 5 C py 98 -2.033511 4 C px 252 -1.841218 10 C s 43 1.672243 2 N s Vector 406 Occ=0.000000D+00 E= 4.031777D+00 MO Center= -3.0D-02, 1.5D-01, -2.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.341302 8 C s 126 -4.188664 5 C s 223 -4.160943 9 C s 252 3.494572 10 C s 112 3.278314 4 C dxy 296 2.714446 11 C dxy 128 -2.593428 5 C py 426 -2.418315 16 N s 144 -2.331302 5 C dyz 269 -2.235619 10 C dyy Vector 407 Occ=0.000000D+00 E= 4.044400D+00 MO Center= 7.1D-01, -4.5D-02, -9.2D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 4.536810 9 C py 254 3.383941 10 C py 267 -2.982958 10 C dxy 397 -2.769112 15 O s 194 2.743016 8 C s 128 -2.220235 5 C py 169 2.171027 7 C s 196 -2.138073 8 C py 126 -2.043425 5 C s 223 -1.986413 9 C s Vector 408 Occ=0.000000D+00 E= 4.080681D+00 MO Center= -2.9D-01, -1.5D-01, -4.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.941243 11 C s 238 3.868367 9 C dxy 252 -3.391928 10 C s 165 -3.172636 7 C s 209 2.855400 8 C dxy 269 2.273966 10 C dyy 212 2.228080 8 C dyz 99 2.045982 4 C py 267 -1.820693 10 C dxy 142 1.792851 5 C dxz Vector 409 Occ=0.000000D+00 E= 4.085824D+00 MO Center= -4.2D-01, 7.7D-02, -5.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.254889 11 C s 296 3.285264 11 C dxy 194 -2.929159 8 C s 196 2.881249 8 C py 112 2.586076 4 C dxy 169 -2.200736 7 C s 97 -2.157864 4 C s 147 -2.053902 6 H s 427 -1.944019 16 N px 165 1.847233 7 C s Vector 410 Occ=0.000000D+00 E= 4.113101D+00 MO Center= 9.2D-01, -1.6D+00, 3.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 2.497828 7 C s 169 2.048821 7 C s 194 -1.898371 8 C s 126 1.684546 5 C s 43 1.513660 2 N s 97 -1.518382 4 C s 130 -1.516574 5 C s 281 1.324787 11 C s 267 1.297771 10 C dxy 196 1.247375 8 C py Vector 411 Occ=0.000000D+00 E= 4.140173D+00 MO Center= 3.7D-01, 4.0D-02, 2.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.762009 10 C s 169 -2.905063 7 C s 223 -2.691829 9 C s 238 -2.659021 9 C dxy 194 2.105182 8 C s 241 -1.946491 9 C dyz 267 -1.929374 10 C dxy 111 1.717609 4 C dxx 93 1.688266 4 C s 133 -1.634705 5 C pz Vector 412 Occ=0.000000D+00 E= 4.161662D+00 MO Center= -6.4D-01, -6.6D-02, -8.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.477803 11 C s 97 -3.962212 4 C s 223 -3.808704 9 C s 535 2.414843 22 H s 128 2.165044 5 C py 296 2.058456 11 C dxy 98 -2.028411 4 C px 277 -2.008369 11 C s 194 1.904469 8 C s 169 -1.876693 7 C s Vector 413 Occ=0.000000D+00 E= 4.175175D+00 MO Center= -6.4D-01, -3.1D-01, -1.0D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 2.679327 11 C dxy 194 -2.529021 8 C s 93 -2.389164 4 C s 254 2.302797 10 C py 224 -2.184116 9 C px 169 -2.026852 7 C s 97 1.992442 4 C s 128 -1.951413 5 C py 195 -1.949809 8 C px 535 1.945459 22 H s Vector 414 Occ=0.000000D+00 E= 4.219214D+00 MO Center= -3.5D-01, -2.6D-02, -5.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.260373 5 C s 223 -6.402052 9 C s 195 4.627368 8 C px 224 4.460483 9 C px 194 4.184982 8 C s 277 -3.782465 11 C s 269 3.502169 10 C dyy 93 3.275899 4 C s 295 -3.138224 11 C dxx 122 -3.077080 5 C s Vector 415 Occ=0.000000D+00 E= 4.242427D+00 MO Center= -4.8D-01, -1.8D-01, -1.0D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.806855 8 C s 535 -3.706243 22 H s 296 -3.000532 11 C dxy 223 -2.701344 9 C s 298 2.692621 11 C dyy 112 -2.022443 4 C dxy 126 -2.032263 5 C s 127 -1.850542 5 C px 277 1.857328 11 C s 114 -1.798375 4 C dyy Vector 416 Occ=0.000000D+00 E= 4.250298D+00 MO Center= -1.8D-01, -2.6D-02, -5.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.129519 11 C s 252 -7.883499 10 C s 223 7.839700 9 C s 277 -4.150618 11 C s 126 -4.106171 5 C s 97 -4.048102 4 C s 98 -3.152040 4 C px 269 2.799207 10 C dyy 282 -2.617581 11 C px 219 -2.524090 9 C s Vector 417 Occ=0.000000D+00 E= 4.273645D+00 MO Center= -1.9D-01, -1.3D-01, -8.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.382024 11 C s 266 1.853435 10 C dxx 209 1.748651 8 C dxy 254 1.754464 10 C py 223 -1.675341 9 C s 535 1.572260 22 H s 298 -1.562275 11 C dyy 296 1.541530 11 C dxy 426 -1.516033 16 N s 268 1.281745 10 C dxz Vector 418 Occ=0.000000D+00 E= 4.292683D+00 MO Center= -7.2D-01, -2.2D-01, -1.3D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -4.568217 10 C s 126 4.465466 5 C s 97 -3.809838 4 C s 535 -3.323655 22 H s 196 3.157748 8 C py 296 -2.794656 11 C dxy 128 2.560561 5 C py 165 2.527242 7 C s 298 1.964055 11 C dyy 197 1.895432 8 C pz Vector 419 Occ=0.000000D+00 E= 4.298272D+00 MO Center= -1.0D+00, 8.6D-02, -1.7D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.894093 7 C s 127 -2.668175 5 C px 535 2.510236 22 H s 298 -2.341554 11 C dyy 430 2.273806 16 N s 130 -2.109503 5 C s 131 -2.059134 5 C px 190 1.994132 8 C s 147 -1.932669 6 H s 209 1.931367 8 C dxy Vector 420 Occ=0.000000D+00 E= 4.309544D+00 MO Center= -2.7D-01, -4.9D-02, -1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.727737 10 C s 281 -2.089533 11 C s 194 -1.891039 8 C s 97 1.770234 4 C s 209 -1.727135 8 C dxy 126 -1.680625 5 C s 169 1.678768 7 C s 535 1.609079 22 H s 248 -1.590471 10 C s 99 1.556271 4 C py Vector 421 Occ=0.000000D+00 E= 4.341279D+00 MO Center= -2.1D-01, -2.5D-01, -2.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.359306 4 C s 281 -3.923347 11 C s 223 3.638530 9 C s 194 -3.343980 8 C s 252 -3.175739 10 C s 426 2.167322 16 N s 282 1.827116 11 C px 401 -1.799451 15 O s 248 1.611198 10 C s 39 -1.575574 2 N s Vector 422 Occ=0.000000D+00 E= 4.361662D+00 MO Center= -8.0D-01, -6.5D-02, -5.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 9.195573 10 C s 281 -7.644986 11 C s 126 -7.325954 5 C s 194 7.322710 8 C s 97 6.785489 4 C s 223 -6.725734 9 C s 196 -3.548449 8 C py 225 3.458537 9 C py 99 3.441064 4 C py 127 -3.271234 5 C px Vector 423 Occ=0.000000D+00 E= 4.380190D+00 MO Center= 2.4D-01, 7.9D-01, 7.7D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 3.915366 23 H s 254 -3.289072 10 C py 401 -2.892041 15 O s 224 2.596499 9 C px 223 2.290313 9 C s 128 2.202937 5 C py 282 -2.046278 11 C px 98 -1.828784 4 C px 225 -1.760562 9 C py 459 -1.632662 17 O s Vector 424 Occ=0.000000D+00 E= 4.400984D+00 MO Center= -3.3D-01, 6.4D-01, 9.3D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.175577 8 C s 252 -2.129119 10 C s 224 1.938267 9 C px 459 -1.901127 17 O s 128 -1.841957 5 C py 238 1.833618 9 C dxy 240 1.750605 9 C dyy 546 1.746930 23 H s 126 -1.668737 5 C s 266 -1.643552 10 C dxx Vector 425 Occ=0.000000D+00 E= 4.432625D+00 MO Center= -8.9D-01, 7.5D-02, -1.4D+00, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.851705 5 C s 97 -7.941112 4 C s 281 3.942317 11 C s 99 -3.598826 4 C py 165 3.417331 7 C s 127 3.399171 5 C px 252 -2.883895 10 C s 169 2.630968 7 C s 122 -2.570642 5 C s 546 -2.558762 23 H s Vector 426 Occ=0.000000D+00 E= 4.444193D+00 MO Center= 1.4D-01, 1.3D+00, 2.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.431407 9 C s 252 -4.001296 10 C s 194 -3.861032 8 C s 281 3.851267 11 C s 97 -3.361307 4 C s 129 2.694502 5 C pz 269 -2.625874 10 C dyy 237 2.273369 9 C dxx 195 -1.925883 8 C px 296 1.877031 11 C dxy Vector 427 Occ=0.000000D+00 E= 4.462944D+00 MO Center= -9.9D-01, 2.9D-01, -4.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.989052 8 C s 128 -5.199652 5 C py 223 -4.781835 9 C s 97 -4.701878 4 C s 196 -3.486058 8 C py 238 -2.724977 9 C dxy 225 2.631053 9 C py 99 -2.380339 4 C py 488 2.352146 18 O s 431 2.240761 16 N px Vector 428 Occ=0.000000D+00 E= 4.526354D+00 MO Center= -1.3D+00, 1.9D-01, -4.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.967803 5 C s 97 -7.532655 4 C s 194 -6.059787 8 C s 252 -5.547089 10 C s 196 5.094952 8 C py 129 4.775145 5 C pz 127 3.935414 5 C px 99 -3.884984 4 C py 223 3.675831 9 C s 122 -3.647249 5 C s Vector 429 Occ=0.000000D+00 E= 4.560500D+00 MO Center= 2.1D-01, -3.1D-01, 1.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.174329 5 C s 238 2.935253 9 C dxy 128 -2.644398 5 C py 194 -2.630681 8 C s 98 2.473411 4 C px 209 2.359303 8 C dxy 225 -2.019262 9 C py 112 1.560043 4 C dxy 190 1.498819 8 C s 237 -1.492493 9 C dxx Vector 430 Occ=0.000000D+00 E= 4.567308D+00 MO Center= 8.9D-01, 7.0D-02, 3.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 -4.941397 10 C py 224 4.743087 9 C px 194 3.612499 8 C s 283 -3.598018 11 C py 281 -3.391356 11 C s 223 -3.354503 9 C s 195 2.790743 8 C px 267 2.577733 10 C dxy 282 -2.451526 11 C px 99 2.341011 4 C py Vector 431 Occ=0.000000D+00 E= 4.606413D+00 MO Center= 6.7D-03, -5.3D-01, -1.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.287149 4 C s 282 3.758716 11 C px 254 3.604712 10 C py 252 -3.435740 10 C s 98 2.788948 4 C px 283 2.429937 11 C py 223 -2.279260 9 C s 430 -2.242593 16 N s 126 2.221524 5 C s 224 -2.124724 9 C px Vector 432 Occ=0.000000D+00 E= 4.638262D+00 MO Center= -2.2D-01, -3.7D-01, -4.6D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 3.511678 4 C dxy 238 -3.512996 9 C dxy 282 3.438310 11 C px 223 -3.275295 9 C s 254 3.177014 10 C py 209 -2.883541 8 C dxy 269 -2.528016 10 C dyy 194 -2.491049 8 C s 122 2.331612 5 C s 165 2.332548 7 C s Vector 433 Occ=0.000000D+00 E= 4.710618D+00 MO Center= -1.8D-01, -5.6D-02, -1.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.284600 5 C s 281 7.395921 11 C s 194 -5.629260 8 C s 252 -5.234553 10 C s 296 -4.809786 11 C dxy 97 -4.222787 4 C s 209 3.218640 8 C dxy 225 -3.201530 9 C py 122 -2.993983 5 C s 397 2.986731 15 O s Vector 434 Occ=0.000000D+00 E= 4.817275D+00 MO Center= -9.2D-01, -7.4D-01, -7.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.803294 5 C s 194 -3.141884 8 C s 97 -2.781122 4 C s 122 -2.711099 5 C s 238 2.292548 9 C dxy 252 -2.297557 10 C s 269 2.282586 10 C dyy 277 -2.211325 11 C s 169 2.193580 7 C s 209 2.130617 8 C dxy Vector 435 Occ=0.000000D+00 E= 4.841488D+00 MO Center= 9.1D-01, -6.5D-02, -4.9D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 3.726984 22 H s 126 2.869382 5 C s 266 2.876530 10 C dxx 298 -2.675194 11 C dyy 296 2.493636 11 C dxy 248 2.159706 10 C s 281 -2.133754 11 C s 277 -1.767896 11 C s 268 1.754955 10 C dxz 430 1.637664 16 N s Vector 436 Occ=0.000000D+00 E= 4.876756D+00 MO Center= -1.2D+00, 3.2D-01, -2.5D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.182297 16 N s 126 -2.562226 5 C s 97 2.078565 4 C s 39 -1.938745 2 N s 211 -1.843781 8 C dyy 296 1.758121 11 C dxy 114 1.747648 4 C dyy 535 1.725117 22 H s 112 1.703851 4 C dxy 190 -1.707525 8 C s Vector 437 Occ=0.000000D+00 E= 4.916346D+00 MO Center= 6.7D-01, -2.2D-01, 7.7D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 3.965458 12 N s 426 -2.870517 16 N s 97 2.283390 4 C s 281 -2.098319 11 C s 39 -2.048754 2 N s 194 1.744946 8 C s 112 1.680320 4 C dxy 296 1.606763 11 C dxy 269 -1.456043 10 C dyy 196 1.421186 8 C py Vector 438 Occ=0.000000D+00 E= 4.988459D+00 MO Center= -9.3D-01, -2.3D+00, -4.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.573135 4 C s 426 1.395204 16 N s 49 -1.209394 2 N dxz 126 1.130812 5 C s 55 1.102118 2 N dxz 39 -1.045953 2 N s 281 -1.015045 11 C s 195 0.936586 8 C px 223 -0.932799 9 C s 115 0.923419 4 C dyz Vector 439 Occ=0.000000D+00 E= 4.996671D+00 MO Center= -1.6D-01, 1.2D+00, 2.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.256648 4 C s 223 -2.205337 9 C s 126 -2.065467 5 C s 194 1.673448 8 C s 253 -1.578518 10 C px 225 1.557056 9 C py 310 1.508017 12 N s 169 1.291599 7 C s 252 1.148079 10 C s 436 1.048457 16 N dxz Vector 440 Occ=0.000000D+00 E= 5.013636D+00 MO Center= -2.0D-01, -1.3D+00, -1.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.103039 11 C s 51 -1.404239 2 N dyz 98 -1.349076 4 C px 57 1.266800 2 N dyz 169 -1.223583 7 C s 126 -1.086294 5 C s 282 -1.046807 11 C px 100 -1.010580 4 C pz 97 -0.878753 4 C s 310 -0.832431 12 N s Vector 441 Occ=0.000000D+00 E= 5.019850D+00 MO Center= 1.2D+00, -5.4D-01, 4.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.684500 11 C s 97 -2.832995 4 C s 310 -2.320226 12 N s 98 -2.075741 4 C px 224 -1.813787 9 C px 253 1.787069 10 C px 169 -1.413747 7 C s 282 -1.417700 11 C px 254 1.298169 10 C py 326 1.113182 12 N dxz Vector 442 Occ=0.000000D+00 E= 5.030922D+00 MO Center= 1.3D+00, 1.3D-01, 5.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.495498 9 C s 310 -2.488289 12 N s 254 -2.450320 10 C py 282 -1.912974 11 C px 253 1.713035 10 C px 194 -1.646870 8 C s 195 -1.589865 8 C px 98 -1.379407 4 C px 99 1.119518 4 C py 283 -1.122583 11 C py Vector 443 Occ=0.000000D+00 E= 5.037254D+00 MO Center= -1.0D+00, 1.6D+00, -5.7D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.697016 11 C s 194 -1.452339 8 C s 438 -1.433994 16 N dyz 97 -1.334890 4 C s 444 1.328511 16 N dyz 128 -1.318565 5 C py 254 1.318233 10 C py 224 -1.004753 9 C px 99 -0.796525 4 C py 132 0.788888 5 C py Vector 444 Occ=0.000000D+00 E= 5.125903D+00 MO Center= 6.4D-01, -9.6D-01, 2.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -2.761233 5 C s 112 2.530352 4 C dxy 281 -2.540661 11 C s 296 2.341339 11 C dxy 430 2.139258 16 N s 39 2.111302 2 N s 343 1.813841 13 O s 314 -1.633170 12 N s 287 1.612234 11 C py 122 1.482467 5 C s Vector 445 Occ=0.000000D+00 E= 5.135144D+00 MO Center= -4.5D-01, 1.4D+00, 3.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.225413 11 C s 126 1.178100 5 C s 223 -1.163167 9 C s 454 -1.161114 17 O pz 43 -1.044004 2 N s 450 0.925875 17 O pz 112 -0.840422 4 C dxy 39 -0.812470 2 N s 296 -0.815829 11 C dxy 97 -0.765106 4 C s Vector 446 Occ=0.000000D+00 E= 5.144945D+00 MO Center= 1.0D+00, -7.0D-02, 6.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.295450 9 C s 133 -1.449423 5 C pz 316 -1.419242 12 N py 372 -1.379312 14 O s 194 -1.370889 8 C s 343 1.193594 13 O s 195 -1.170862 8 C px 228 1.097403 9 C px 296 -1.083960 11 C dxy 224 -1.031154 9 C px Vector 447 Occ=0.000000D+00 E= 5.150457D+00 MO Center= 3.9D-01, -2.1D+00, 2.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.791648 9 C s 296 -1.474333 11 C dxy 112 -1.283338 4 C dxy 126 1.110164 5 C s 9 1.023157 1 O pz 122 -1.004732 5 C s 257 -1.009281 10 C px 195 -0.904356 8 C px 131 -0.831142 5 C px 5 -0.821320 1 O pz Vector 448 Occ=0.000000D+00 E= 5.158574D+00 MO Center= 1.0D+00, 1.0D-01, 2.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.786604 2 N s 426 -1.769259 16 N s 316 -1.753049 12 N py 459 1.686051 17 O s 250 1.656921 10 C py 223 1.622072 9 C s 200 1.588514 8 C py 267 -1.556217 10 C dxy 126 1.475582 5 C s 258 1.460233 10 C py Vector 449 Occ=0.000000D+00 E= 5.160061D+00 MO Center= -1.1D+00, -4.5D-01, -5.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.888890 11 C s 98 -1.581317 4 C px 112 -1.518287 4 C dxy 128 1.472192 5 C py 39 -1.418161 2 N s 296 -1.419623 11 C dxy 169 -1.087792 7 C s 535 -0.942377 22 H s 67 0.905290 3 O pz 103 0.901934 4 C py Vector 450 Occ=0.000000D+00 E= 5.173427D+00 MO Center= -1.7D+00, 7.6D-01, -5.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.590609 5 C s 426 -1.345838 16 N s 238 1.279614 9 C dxy 128 -1.176753 5 C py 223 1.089852 9 C s 169 1.070536 7 C s 483 1.020557 18 O pz 195 -0.965780 8 C px 209 0.886468 8 C dxy 250 0.846514 10 C py Vector 451 Occ=0.000000D+00 E= 5.179025D+00 MO Center= 1.1D+00, -2.4D-02, 2.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -2.486189 12 N s 257 2.277664 10 C px 426 1.994711 16 N s 39 -1.940447 2 N s 267 1.835473 10 C dxy 97 1.810333 4 C s 250 -1.739597 10 C py 238 -1.697760 9 C dxy 343 1.664587 13 O s 286 -1.538800 11 C px Vector 452 Occ=0.000000D+00 E= 5.181431D+00 MO Center= 1.7D+00, -5.0D-01, 7.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.905124 5 C s 314 -2.472543 12 N s 426 -2.219132 16 N s 257 2.028389 10 C px 343 1.839059 13 O s 14 1.749218 1 O s 43 -1.677186 2 N s 238 1.670021 9 C dxy 252 -1.669352 10 C s 310 1.620854 12 N s Vector 453 Occ=0.000000D+00 E= 5.187404D+00 MO Center= 1.7D-01, 2.7D-01, 6.9D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 1.911864 11 C dxy 112 1.568358 4 C dxy 343 -1.545631 13 O s 165 -1.490292 7 C s 252 -1.494872 10 C s 39 1.430979 2 N s 316 1.291511 12 N py 230 -1.230076 9 C pz 253 1.198918 10 C px 259 1.110022 10 C pz Vector 454 Occ=0.000000D+00 E= 5.204752D+00 MO Center= -1.2D+00, -7.3D-01, -4.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 2.805493 3 O s 44 2.514853 2 N px 126 2.377780 5 C s 257 -1.790292 10 C px 169 1.703640 7 C s 286 1.537777 11 C px 431 1.511625 16 N px 102 -1.430884 4 C px 228 1.370307 9 C px 43 -1.360742 2 N s Vector 455 Occ=0.000000D+00 E= 5.218055D+00 MO Center= -6.1D-01, 6.9D-01, -4.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.332148 16 N s 169 3.510671 7 C s 126 -3.245761 5 C s 488 -2.549028 18 O s 130 -2.499064 5 C s 199 2.466447 8 C px 133 1.929893 5 C pz 102 1.827462 4 C px 209 -1.800413 8 C dxy 252 1.790085 10 C s Vector 456 Occ=0.000000D+00 E= 5.228559D+00 MO Center= -7.4D-01, -3.9D-01, -1.1D+00, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.886897 2 N s 72 -3.517240 3 O s 102 2.749548 4 C px 132 2.744138 5 C py 169 2.747688 7 C s 44 -2.498121 2 N px 488 2.421280 18 O s 296 1.976408 11 C dxy 130 -1.872385 5 C s 430 -1.833865 16 N s Vector 457 Occ=0.000000D+00 E= 5.231378D+00 MO Center= -1.4D-01, -1.5D+00, -3.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.620989 1 O s 44 -2.575439 2 N px 430 -2.392806 16 N s 45 2.351491 2 N py 72 -2.362834 3 O s 132 2.306770 5 C py 535 -1.860028 22 H s 126 -1.813065 5 C s 39 1.678996 2 N s 281 -1.628215 11 C s Vector 458 Occ=0.000000D+00 E= 5.243875D+00 MO Center= 1.9D+00, -7.4D-01, 7.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 4.178430 12 N s 430 -3.805746 16 N s 372 -3.397293 14 O s 14 3.324556 1 O s 43 -3.310494 2 N s 459 2.216861 17 O s 253 2.196696 10 C px 200 2.163857 8 C py 169 -2.144045 7 C s 310 -2.032772 12 N s Vector 459 Occ=0.000000D+00 E= 5.260766D+00 MO Center= -7.9D-01, 2.2D+00, 1.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 4.381331 17 O s 194 3.624099 8 C s 430 -3.065349 16 N s 224 2.781492 9 C px 432 -2.686999 16 N py 195 2.266753 8 C px 126 -1.796995 5 C s 254 -1.676683 10 C py 431 -1.615635 16 N px 132 -1.539632 5 C py Vector 460 Occ=0.000000D+00 E= 5.279245D+00 MO Center= -1.7D+00, 1.2D+00, -9.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 4.070408 18 O s 430 -3.688349 16 N s 431 3.016497 16 N px 132 1.994299 5 C py 126 -1.955384 5 C s 43 1.761097 2 N s 199 -1.713194 8 C px 72 -1.490114 3 O s 131 -1.485925 5 C px 228 1.477427 9 C px Vector 461 Occ=0.000000D+00 E= 5.298677D+00 MO Center= -1.2D+00, -1.1D+00, -9.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.910102 2 N s 72 -3.183941 3 O s 126 2.542915 5 C s 223 -2.476125 9 C s 426 1.975822 16 N s 310 1.942705 12 N s 430 -1.919825 16 N s 44 -1.863655 2 N px 296 1.676460 11 C dxy 195 1.654592 8 C px Vector 462 Occ=0.000000D+00 E= 5.357086D+00 MO Center= 4.1D-01, -6.7D-01, 1.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.902066 5 C s 39 -5.226112 2 N s 310 -4.697751 12 N s 122 -3.180620 5 C s 281 3.178386 11 C s 426 -2.998942 16 N s 314 2.538672 12 N s 269 2.481250 10 C dyy 130 -2.276981 5 C s 277 -2.277003 11 C s Vector 463 Occ=0.000000D+00 E= 5.506174D+00 MO Center= 2.0D-01, -1.4D+00, 1.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.844121 2 N s 310 -6.255570 12 N s 223 4.451781 9 C s 194 -3.426369 8 C s 99 3.350495 4 C py 253 3.218098 10 C px 225 -2.901488 9 C py 43 -2.626424 2 N s 314 2.480676 12 N s 93 -2.223645 4 C s Vector 464 Occ=0.000000D+00 E= 5.520671D+00 MO Center= -6.3D-01, 1.5D+00, 8.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 11.147896 16 N s 196 -4.135817 8 C py 223 -3.900887 9 C s 39 -2.890063 2 N s 225 2.803200 9 C py 281 2.722104 11 C s 422 -2.557805 16 N s 195 2.469394 8 C px 430 -2.473464 16 N s 310 -2.418374 12 N s Vector 465 Occ=0.000000D+00 E= 5.561112D+00 MO Center= 1.0D+00, -1.4D-01, 4.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 2.913586 12 N dxy 267 2.697811 10 C dxy 426 -2.680536 16 N s 310 2.033798 12 N s 126 1.886683 5 C s 196 1.537286 8 C py 223 -1.530858 9 C s 39 -1.332553 2 N s 253 -1.239559 10 C px 128 1.202605 5 C py Vector 466 Occ=0.000000D+00 E= 5.581522D+00 MO Center= 2.2D+00, -3.0D-01, 7.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 -4.252100 12 N s 253 3.872915 10 C px 281 3.273374 11 C s 194 -2.980807 8 C s 126 2.905420 5 C s 252 -2.905655 10 C s 311 2.874871 12 N px 223 2.553809 9 C s 169 -2.529160 7 C s 248 2.219370 10 C s Vector 467 Occ=0.000000D+00 E= 5.637400D+00 MO Center= -5.0D-01, 1.2D-01, 7.1D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 -2.220218 16 N dxy 169 2.153847 7 C s 430 2.142862 16 N s 253 2.002269 10 C px 112 -1.840740 4 C dxy 209 1.807371 8 C dxy 196 -1.666971 8 C py 311 1.565451 12 N px 428 -1.540770 16 N py 54 1.430461 2 N dxy Vector 468 Occ=0.000000D+00 E= 5.660023D+00 MO Center= -1.3D+00, -4.8D-01, -3.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.005919 9 C s 54 2.695302 2 N dxy 195 -2.513404 8 C px 99 2.319305 4 C py 441 2.322381 16 N dxy 196 2.124871 8 C py 41 1.930625 2 N py 428 1.940172 16 N py 430 -1.824126 16 N s 194 -1.613798 8 C s Vector 469 Occ=0.000000D+00 E= 5.719634D+00 MO Center= 1.5D-01, 2.4D-01, 2.6D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 3.679146 10 C dxy 112 2.816709 4 C dxy 325 2.780013 12 N dxy 209 2.691642 8 C dxy 296 1.964629 11 C dxy 277 -1.948640 11 C s 97 -1.861624 4 C s 43 1.841998 2 N s 225 -1.761162 9 C py 126 1.732655 5 C s Vector 470 Occ=0.000000D+00 E= 5.785389D+00 MO Center= -1.2D+00, -4.6D-01, -2.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.663576 5 C s 194 -3.588117 8 C s 112 -3.541526 4 C dxy 122 -3.524366 5 C s 296 -2.798914 11 C dxy 196 2.700516 8 C py 97 -2.502845 4 C s 252 -2.486855 10 C s 238 2.236429 9 C dxy 145 -2.159848 5 C dzz Vector 471 Occ=0.000000D+00 E= 5.985240D+00 MO Center= 8.4D-01, 2.2D+00, 7.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.182879 10 C s 225 3.970271 9 C py 196 -3.635359 8 C py 426 2.636112 16 N s 126 -2.306803 5 C s 223 -2.232396 9 C s 401 -2.178473 15 O s 546 1.962896 23 H s 254 1.896807 10 C py 394 -1.871220 15 O px Vector 472 Occ=0.000000D+00 E= 6.231859D+00 MO Center= 3.6D-02, 2.2D+00, 5.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.575145 8 C s 238 -2.165244 9 C dxy 252 2.080801 10 C s 224 1.980473 9 C px 223 -1.924182 9 C s 426 1.662926 16 N s 195 1.527896 8 C px 395 -1.515703 15 O py 221 -1.399321 9 C py 196 -1.339425 8 C py Vector 473 Occ=0.000000D+00 E= 6.332870D+00 MO Center= 9.2D-02, 1.4D+00, 4.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 2.359896 8 C dxy 430 -1.676448 16 N s 310 -1.555247 12 N s 441 -1.547028 16 N dxy 238 1.505673 9 C dxy 252 -1.429136 10 C s 210 1.369613 8 C dxz 424 -1.334605 16 N py 220 1.219185 9 C px 488 1.129851 18 O s Vector 474 Occ=0.000000D+00 E= 6.350431D+00 MO Center= 2.0D+00, 4.5D-01, 8.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 2.768309 9 C dxy 269 2.406178 10 C dyy 209 2.385230 8 C dxy 126 2.272158 5 C s 194 -2.076965 8 C s 223 2.063782 9 C s 252 -2.034352 10 C s 97 -1.680548 4 C s 237 -1.659840 9 C dxx 310 1.606085 12 N s Vector 475 Occ=0.000000D+00 E= 6.367620D+00 MO Center= -9.3D-01, -2.4D+00, -3.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -2.022837 2 N s 39 1.907787 2 N s 112 -1.790262 4 C dxy 53 -1.572088 2 N dxx 65 1.478070 3 O px 54 1.378849 2 N dxy 111 1.351293 4 C dxx 35 -1.315957 2 N s 113 1.294543 4 C dxz 37 1.252586 2 N py Vector 476 Occ=0.000000D+00 E= 6.468819D+00 MO Center= -1.9D+00, 2.1D+00, -1.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.864509 16 N px 481 1.726967 18 O px 488 1.399580 18 O s 440 -1.340286 16 N dxx 498 1.322567 18 O dxx 459 -1.152455 17 O s 223 1.091737 9 C s 500 0.949627 18 O dxz 196 -0.930464 8 C py 477 -0.923424 18 O px Vector 477 Occ=0.000000D+00 E= 6.502966D+00 MO Center= -1.5D-01, -2.1D+00, -1.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.570943 2 N px 98 -1.233152 4 C px 8 -1.166387 1 O py 14 -1.150077 1 O s 37 -1.088614 2 N py 40 1.079716 2 N px 54 -1.082108 2 N dxy 308 1.083667 12 N py 65 1.034941 3 O px 25 0.984703 1 O dxy Vector 478 Occ=0.000000D+00 E= 6.516060D+00 MO Center= 2.1D+00, -8.4D-01, 6.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 1.916329 12 N py 325 1.787924 12 N dxy 126 1.633609 5 C s 343 -1.190671 13 O s 337 1.135951 13 O py 98 1.108261 4 C px 281 -1.093575 11 C s 354 -1.091376 13 O dxy 366 1.070105 14 O py 267 1.049294 10 C dxy Vector 479 Occ=0.000000D+00 E= 6.859818D+00 MO Center= -7.2D-01, -3.5D+00, -2.9D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.148628 1 O dxz 22 0.808904 1 O dyz 223 0.598894 9 C s 18 -0.572744 1 O dxx 26 -0.562323 1 O dxz 23 0.559367 1 O dzz 80 -0.489642 3 O dyz 97 -0.446390 4 C s 28 -0.403321 1 O dyz 169 -0.396657 7 C s Vector 480 Occ=0.000000D+00 E= 6.873029D+00 MO Center= 2.7D-01, 2.2D+00, 6.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 -1.065910 17 O dxz 281 -1.003995 11 C s 169 0.986898 7 C s 126 -0.764578 5 C s 97 0.661573 4 C s 194 0.652856 8 C s 407 -0.630214 15 O dxz 133 0.558054 5 C pz 130 -0.554349 5 C s 310 0.548544 12 N s Vector 481 Occ=0.000000D+00 E= 6.874043D+00 MO Center= 2.3D+00, 1.9D-01, 1.1D+00, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 1.095288 12 N s 378 0.938805 14 O dxz 314 0.790863 12 N s 380 0.787046 14 O dyz 223 -0.673901 9 C s 253 -0.656326 10 C px 252 -0.613875 10 C s 97 0.597079 4 C s 465 0.594904 17 O dxz 282 0.539665 11 C px Vector 482 Occ=0.000000D+00 E= 6.896116D+00 MO Center= -2.1D+00, -1.3D+00, -6.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.374291 3 O dyz 128 0.717965 5 C py 86 -0.707195 3 O dyz 496 0.645070 18 O dyz 98 -0.564960 4 C px 77 -0.525009 3 O dxy 22 0.516202 1 O dyz 43 -0.443170 2 N s 194 -0.427274 8 C s 200 0.426340 8 C py Vector 483 Occ=0.000000D+00 E= 6.903892D+00 MO Center= -2.2D+00, 7.9D-01, -4.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 496 1.105120 18 O dyz 169 -1.005044 7 C s 252 1.004204 10 C s 223 -0.996121 9 C s 281 -0.971733 11 C s 80 -0.916126 3 O dyz 97 0.897691 4 C s 126 -0.843009 5 C s 131 -0.731256 5 C px 148 -0.681766 6 H s Vector 484 Occ=0.000000D+00 E= 6.910808D+00 MO Center= 3.2D+00, 1.9D-01, 9.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.542881 11 C s 546 -1.092407 23 H s 254 1.062519 10 C py 252 -1.011184 10 C s 349 0.978433 13 O dxz 401 0.873691 15 O s 267 0.713058 10 C dxy 312 -0.651725 12 N py 378 0.652386 14 O dxz 283 0.621490 11 C py Vector 485 Occ=0.000000D+00 E= 6.950759D+00 MO Center= 3.0D+00, 2.3D-01, 7.9D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 2.753257 12 N s 126 -2.211039 5 C s 253 -1.415739 10 C px 310 1.324532 12 N s 281 -1.108985 11 C s 349 -0.961868 13 O dxz 195 -0.947683 8 C px 351 0.839470 13 O dyz 43 0.804849 2 N s 257 -0.762541 10 C px Vector 486 Occ=0.000000D+00 E= 6.963526D+00 MO Center= 1.0D+00, -2.4D+00, 5.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.000011 9 C s 194 -1.716278 8 C s 253 1.430261 10 C px 43 1.365635 2 N s 252 -1.150999 10 C s 224 -1.012541 9 C px 310 -1.003448 12 N s 195 -0.934799 8 C px 225 -0.893843 9 C py 99 0.876511 4 C py Vector 487 Occ=0.000000D+00 E= 6.973052D+00 MO Center= 1.6D+00, -1.5D+00, 5.8D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.795627 11 C s 97 -2.604576 4 C s 43 2.525798 2 N s 252 -1.540080 10 C s 98 -1.484684 4 C px 169 1.366947 7 C s 254 1.296841 10 C py 312 -1.174204 12 N py 128 1.091028 5 C py 126 -1.002654 5 C s Vector 488 Occ=0.000000D+00 E= 7.023153D+00 MO Center= -2.1D+00, 2.1D+00, -2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 2.311088 16 N s 223 -2.178980 9 C s 165 2.159302 7 C s 169 1.759638 7 C s 195 1.707894 8 C px 99 -1.463002 4 C py 128 -1.450468 5 C py 98 1.420623 4 C px 426 1.228446 16 N s 129 1.164619 5 C pz Vector 489 Occ=0.000000D+00 E= 7.035174D+00 MO Center= -1.7D+00, -2.0D+00, -6.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.203984 11 C s 165 -1.858434 7 C s 196 -1.719699 8 C py 98 -1.653469 4 C px 169 -1.656902 7 C s 128 -1.628134 5 C py 129 -1.424795 5 C pz 43 -1.399698 2 N s 194 1.357174 8 C s 41 -1.190058 2 N py Vector 490 Occ=0.000000D+00 E= 7.041974D+00 MO Center= -1.8D+00, 2.0D+00, -1.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 2.242117 5 C py 169 -1.534261 7 C s 223 1.379346 9 C s 99 1.354845 4 C py 194 -1.347166 8 C s 430 -1.267395 16 N s 196 1.194222 8 C py 225 -1.076649 9 C py 496 1.045043 18 O dyz 130 0.889461 5 C s Vector 491 Occ=0.000000D+00 E= 7.054147D+00 MO Center= -1.5D+00, -3.0D+00, -6.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.653270 5 C py 22 -1.107025 1 O dyz 196 1.044978 8 C py 194 -0.854268 8 C s 28 0.751050 1 O dyz 97 0.744121 4 C s 81 0.678014 3 O dzz 78 0.668346 3 O dxz 99 0.640054 4 C py 169 0.640813 7 C s Vector 492 Occ=0.000000D+00 E= 7.065193D+00 MO Center= 3.2D+00, -2.8D-01, 1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.957800 13 O dxz 281 0.906557 11 C s 310 -0.793705 12 N s 252 0.789245 10 C s 377 -0.758195 14 O dxy 97 -0.741109 4 C s 355 -0.699934 13 O dxz 269 0.690106 10 C dyy 380 0.646460 14 O dyz 351 0.634845 13 O dyz Vector 493 Occ=0.000000D+00 E= 7.074520D+00 MO Center= -1.2D+00, 2.4D+00, 1.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 467 0.945527 17 O dyz 494 -0.843543 18 O dxz 409 -0.651578 15 O dyz 473 -0.627534 17 O dyz 169 0.573191 7 C s 500 0.551194 18 O dxz 281 0.461195 11 C s 429 -0.457224 16 N pz 415 0.454500 15 O dyz 497 -0.433845 18 O dzz Vector 494 Occ=0.000000D+00 E= 7.087781D+00 MO Center= -1.1D+00, -2.5D+00, -4.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.985198 3 O dxz 169 -0.931132 7 C s 22 0.837996 1 O dyz 165 -0.670521 7 C s 84 -0.666267 3 O dxz 20 -0.630341 1 O dxz 100 -0.632303 4 C pz 42 0.568110 2 N pz 28 -0.563060 1 O dyz 133 -0.554192 5 C pz Vector 495 Occ=0.000000D+00 E= 7.099719D+00 MO Center= 8.7D-01, 1.8D+00, 7.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.072010 7 C s 409 1.014397 15 O dyz 281 -0.932615 11 C s 126 0.859062 5 C s 407 0.769374 15 O dxz 415 -0.733029 15 O dyz 130 -0.710164 5 C s 406 -0.707296 15 O dxy 133 0.664242 5 C pz 252 0.660745 10 C s Vector 496 Occ=0.000000D+00 E= 7.105679D+00 MO Center= -1.6D-01, 2.2D+00, 4.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.040956 11 C s 254 0.918431 10 C py 407 0.891553 15 O dxz 409 -0.755228 15 O dyz 465 -0.714670 17 O dxz 494 0.714992 18 O dxz 128 -0.613078 5 C py 413 -0.606392 15 O dxz 126 -0.598351 5 C s 224 -0.592333 9 C px Vector 497 Occ=0.000000D+00 E= 7.118991D+00 MO Center= 2.7D+00, 1.2D-01, 9.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.058908 9 C s 254 -3.043355 10 C py 281 -2.657755 11 C s 225 -1.397460 9 C py 224 1.061581 9 C px 283 -1.012129 11 C py 312 1.016920 12 N py 196 0.838934 8 C py 282 -0.790708 11 C px 349 -0.724139 13 O dxz Vector 498 Occ=0.000000D+00 E= 7.175747D+00 MO Center= 2.5D+00, -5.8D-01, 8.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.584650 11 C s 223 -1.204168 9 C s 97 -0.988361 4 C s 254 0.840691 10 C py 351 0.828454 13 O dyz 377 0.672477 14 O dxy 357 -0.568762 13 O dyz 195 0.551831 8 C px 312 0.516875 12 N py 378 -0.511914 14 O dxz Vector 499 Occ=0.000000D+00 E= 7.189470D+00 MO Center= -6.5D-01, -2.6D+00, -3.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.199133 11 C s 126 1.624539 5 C s 97 -1.556556 4 C s 254 1.458929 10 C py 128 -1.442310 5 C py 283 1.436782 11 C py 252 -1.308187 10 C s 99 -1.270459 4 C py 77 1.148189 3 O dxy 196 -1.039468 8 C py Vector 500 Occ=0.000000D+00 E= 7.201982D+00 MO Center= -1.5D+00, 2.6D+00, 6.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.977832 8 C s 493 1.225941 18 O dxy 128 -1.219387 5 C py 464 -1.147911 17 O dxy 455 -0.949164 17 O s 499 -0.913484 18 O dxy 470 0.893393 17 O dxy 223 -0.886037 9 C s 224 0.872785 9 C px 281 -0.834347 11 C s Vector 501 Occ=0.000000D+00 E= 7.256331D+00 MO Center= -9.0D-01, 2.6D+00, 3.6D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.139356 16 N s 455 -1.772593 17 O s 195 1.207649 8 C px 126 1.195856 5 C s 238 1.099627 9 C dxy 223 -1.000195 9 C s 465 0.821408 17 O dxz 209 0.803718 8 C dxy 474 0.770674 17 O dzz 43 0.727346 2 N s Vector 502 Occ=0.000000D+00 E= 7.293502D+00 MO Center= 2.4D+00, -3.0D-02, 9.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 2.366569 12 N s 311 -1.977280 12 N px 253 -1.814499 10 C px 169 1.403004 7 C s 281 -1.314607 11 C s 314 1.057823 12 N s 430 0.987014 16 N s 130 -0.883193 5 C s 377 -0.871586 14 O dxy 266 -0.859320 10 C dxx Vector 503 Occ=0.000000D+00 E= 7.334007D+00 MO Center= -6.7D-01, -1.9D+00, -2.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.243744 2 N s 99 2.801130 4 C py 310 -2.609262 12 N s 223 2.548542 9 C s 97 -2.435875 4 C s 43 2.143186 2 N s 41 2.113206 2 N py 253 2.025820 10 C px 194 -1.482026 8 C s 282 -1.360025 11 C px Vector 504 Occ=0.000000D+00 E= 7.352401D+00 MO Center= -1.1D+00, 1.5D+00, 1.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.592231 16 N s 430 3.513367 16 N s 194 -2.455595 8 C s 195 2.441660 8 C px 397 2.248007 15 O s 39 -2.221614 2 N s 428 -2.079781 16 N py 281 2.036893 11 C s 128 1.705203 5 C py 196 -1.557846 8 C py Vector 505 Occ=0.000000D+00 E= 7.486163D+00 MO Center= 7.9D-01, 1.9D+00, 6.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 7.746273 15 O s 225 -4.473797 9 C py 252 -4.482319 10 C s 426 -4.426103 16 N s 196 3.264793 8 C py 398 -2.459756 15 O px 219 -2.326288 9 C s 223 2.228189 9 C s 240 -2.203374 9 C dyy 545 -2.090481 23 H s Vector 506 Occ=0.000000D+00 E= 7.501617D+00 MO Center= 2.4D+00, -3.5D-02, 1.0D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 3.725858 14 O s 397 3.683761 15 O s 223 3.195913 9 C s 339 -3.201803 13 O s 225 -3.096026 9 C py 312 2.957285 12 N py 196 2.496680 8 C py 126 2.319300 5 C s 426 -2.083981 16 N s 252 -1.960147 10 C s Vector 507 Occ=0.000000D+00 E= 7.513512D+00 MO Center= -3.3D-01, 1.0D+00, 3.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 3.721522 15 O s 281 3.074521 11 C s 126 2.607736 5 C s 223 2.609695 9 C s 225 -2.613383 9 C py 253 2.263297 10 C px 484 -2.224014 18 O s 194 -2.084332 8 C s 196 2.070840 8 C py 455 -1.878531 17 O s Vector 508 Occ=0.000000D+00 E= 7.523508D+00 MO Center= 8.9D-01, 1.2D-01, 3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 2.824866 13 O s 314 2.388259 12 N s 397 -2.226098 15 O s 43 2.125516 2 N s 10 1.860273 1 O s 455 -1.827891 17 O s 430 -1.774916 16 N s 426 1.699949 16 N s 311 -1.672247 12 N px 225 1.609821 9 C py Vector 509 Occ=0.000000D+00 E= 7.526435D+00 MO Center= 7.3D-01, -1.7D+00, 2.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 2.794410 14 O s 314 2.553509 12 N s 43 -2.524365 2 N s 68 -2.487076 3 O s 10 -2.111667 1 O s 253 -1.852945 10 C px 311 -1.705254 12 N px 194 1.613997 8 C s 339 1.616682 13 O s 224 1.474810 9 C px Vector 510 Occ=0.000000D+00 E= 7.557267D+00 MO Center= -1.3D+00, -3.8D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.836823 1 O s 68 -3.704004 3 O s 223 3.434048 9 C s 455 -3.339015 17 O s 98 3.160399 4 C px 40 -3.045118 2 N px 195 -3.005962 8 C px 484 3.008060 18 O s 281 -2.601689 11 C s 427 2.375801 16 N px Vector 511 Occ=0.000000D+00 E= 7.578870D+00 MO Center= -1.5D+00, 1.9D-01, -2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.579520 5 C s 281 -4.093593 11 C s 455 3.954330 17 O s 484 -3.949194 18 O s 98 3.751338 4 C px 195 3.712420 8 C px 223 -3.702786 9 C s 10 3.584421 1 O s 68 -3.559110 3 O s 427 -3.491647 16 N px Vector 512 Occ=0.000000D+00 E= 7.653835D+00 MO Center= -2.1D-02, 2.5D+00, 5.7D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 -3.037921 18 O s 194 2.996947 8 C s 430 -2.776045 16 N s 427 -2.421913 16 N px 126 2.374790 5 C s 223 -2.382870 9 C s 238 1.910307 9 C dxy 196 1.860122 8 C py 455 1.756544 17 O s 224 1.632367 9 C px Vector 513 Occ=0.000000D+00 E= 7.686177D+00 MO Center= 9.0D-01, 2.3D+00, 8.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.052810 9 C px 195 2.595755 8 C px 401 -2.388170 15 O s 412 -2.345403 15 O dxy 399 2.321600 15 O py 545 -2.104330 23 H s 223 -1.925029 9 C s 194 1.825999 8 C s 551 -1.812478 23 H px 406 1.795740 15 O dxy Vector 514 Occ=0.000000D+00 E= 8.768123D+00 MO Center= 6.9D-01, -4.0D-01, 2.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.306947 11 C s 248 3.502381 10 C s 252 3.410069 10 C s 97 3.212314 4 C s 219 3.055448 9 C s 314 -2.860334 12 N s 223 2.424048 9 C s 281 2.325794 11 C s 93 2.210504 4 C s 169 2.131134 7 C s Vector 515 Occ=0.000000D+00 E= 8.805397D+00 MO Center= 1.7D-01, 2.0D-01, 1.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.092384 9 C s 194 4.015936 8 C s 223 3.339252 9 C s 97 -3.090069 4 C s 277 -2.948615 11 C s 190 2.933284 8 C s 93 -2.662845 4 C s 43 2.292701 2 N s 281 -2.276565 11 C s 430 -2.270050 16 N s Vector 516 Occ=0.000000D+00 E= 8.937570D+00 MO Center= -1.1D-01, 6.2D-03, -4.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.308194 10 C s 165 4.906302 7 C s 194 -3.687822 8 C s 248 3.378153 10 C s 190 -3.181493 8 C s 97 -3.102461 4 C s 126 -2.857291 5 C s 430 2.840161 16 N s 169 2.772985 7 C s 43 2.701505 2 N s Vector 517 Occ=0.000000D+00 E= 8.977167D+00 MO Center= -7.7D-01, -6.9D-02, -1.4D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.288036 7 C s 169 5.987402 7 C s 126 -5.386591 5 C s 161 4.176046 7 C s 252 -3.381265 10 C s 130 -2.622466 5 C s 182 -2.475054 7 C dyy 173 -2.459229 7 C dxx 176 -2.457274 7 C dyy 179 -2.451206 7 C dxx Vector 518 Occ=0.000000D+00 E= 9.007670D+00 MO Center= -1.1D+00, -8.8D-02, -9.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.984047 5 C s 122 4.274091 5 C s 169 3.953986 7 C s 161 3.293014 7 C s 140 -3.029301 5 C dxx 143 -2.987289 5 C dyy 145 -2.902291 5 C dzz 139 -2.782671 5 C dzz 134 -2.739715 5 C dxx 137 -2.726573 5 C dyy Vector 519 Occ=0.000000D+00 E= 9.041357D+00 MO Center= -4.0D-02, 1.6D-01, 7.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.453171 8 C s 223 -7.079503 9 C s 97 -4.788098 4 C s 281 3.746299 11 C s 190 2.934828 8 C s 93 -2.701805 4 C s 219 -2.573171 9 C s 252 2.397800 10 C s 277 2.238402 11 C s 211 -2.022701 8 C dyy Vector 520 Occ=0.000000D+00 E= 9.135435D+00 MO Center= 3.0D-01, -5.3D-01, 1.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.831813 11 C s 97 7.523434 4 C s 252 6.498531 10 C s 126 -5.656912 5 C s 223 -5.370542 9 C s 194 4.944695 8 C s 277 -2.991675 11 C s 93 2.365775 4 C s 248 2.211262 10 C s 300 1.796660 11 C dzz Vector 521 Occ=0.000000D+00 E= 1.283592D+01 MO Center= 1.9D+00, -5.8D-01, 6.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.565770 12 N s 306 6.006143 12 N s 39 -3.311529 2 N s 35 -3.034585 2 N s 318 -2.872485 12 N dxx 323 -2.877242 12 N dzz 321 -2.850650 12 N dyy 327 -2.403618 12 N dyy 329 -2.364424 12 N dzz 324 -2.347170 12 N dxx Vector 522 Occ=0.000000D+00 E= 1.284981D+01 MO Center= -4.0D-01, -1.3D+00, -1.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.010686 2 N s 35 5.275078 2 N s 310 3.362310 12 N s 426 -3.197247 16 N s 306 3.057361 12 N s 422 -2.839111 16 N s 47 -2.532249 2 N dxx 50 -2.538613 2 N dyy 52 -2.542632 2 N dzz 58 -2.141164 2 N dzz Vector 523 Occ=0.000000D+00 E= 1.288019D+01 MO Center= -1.4D+00, 1.3D+00, -1.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.490610 16 N s 422 5.899084 16 N s 39 3.652880 2 N s 434 -2.900638 16 N dxx 437 -2.907226 16 N dyy 439 -2.911620 16 N dzz 35 2.803385 2 N s 440 -2.525230 16 N dxx 445 -2.535700 16 N dzz 443 -2.496968 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.791719D+01 MO Center= 2.4D+00, -3.4D-01, 8.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.804581 12 N s 364 4.781699 14 O s 335 4.709530 13 O s 368 4.594218 14 O s 339 4.503694 13 O s 343 -4.089410 13 O s 372 -3.567729 14 O s 43 -3.299099 2 N s 257 -2.893104 10 C px 379 -2.107248 14 O dyy Vector 525 Occ=0.000000D+00 E= 1.793826D+01 MO Center= -3.8D-02, 1.1D+00, 3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.100271 16 N s 314 -4.050131 12 N s 397 -3.767538 15 O s 451 3.784422 17 O s 393 -3.657325 15 O s 455 3.670894 17 O s 459 -3.459394 17 O s 43 -2.931138 2 N s 480 2.796530 18 O s 484 2.699482 18 O s Vector 526 Occ=0.000000D+00 E= 1.795252D+01 MO Center= -1.2D+00, -1.2D+00, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.230206 2 N s 430 4.934759 16 N s 6 4.461542 1 O s 10 4.479317 1 O s 64 4.112871 3 O s 14 -4.070795 1 O s 68 3.939399 3 O s 72 -3.540918 3 O s 451 3.193146 17 O s 455 3.161869 17 O s Vector 527 Occ=0.000000D+00 E= 1.801670D+01 MO Center= -2.5D-01, 2.1D+00, 3.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.405621 15 O s 430 5.803148 16 N s 393 5.674746 15 O s 488 -4.797242 18 O s 484 4.525758 18 O s 480 4.309191 18 O s 223 3.433568 9 C s 200 -2.603688 8 C py 405 -2.575064 15 O dxx 408 -2.575152 15 O dyy Vector 528 Occ=0.000000D+00 E= 1.812257D+01 MO Center= 3.2D+00, -1.6D-01, 1.1D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 7.053406 13 O s 372 -6.981642 14 O s 339 -5.787881 13 O s 368 5.788649 14 O s 335 -5.172585 13 O s 364 5.135370 14 O s 316 -5.025440 12 N py 347 2.325434 13 O dxx 350 2.323596 13 O dyy 352 2.322941 13 O dzz Vector 529 Occ=0.000000D+00 E= 1.815025D+01 MO Center= -1.3D+00, -2.8D+00, -5.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.858045 1 O s 72 -7.814558 3 O s 68 6.046563 3 O s 10 -5.942985 1 O s 44 -5.444114 2 N px 64 5.032335 3 O s 6 -4.971340 1 O s 45 3.070642 2 N py 46 -2.334989 2 N pz 76 -2.296182 3 O dxx Vector 530 Occ=0.000000D+00 E= 1.818078D+01 MO Center= -1.5D+00, 2.4D+00, 7.4D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.251422 17 O s 488 -7.123850 18 O s 455 -6.338684 17 O s 484 5.684456 18 O s 451 -5.004531 17 O s 480 4.550324 18 O s 431 -4.477354 16 N px 432 -3.702112 16 N py 433 -2.751512 16 N pz 397 -2.487013 15 O s Vector 531 Occ=0.000000D+00 E= 3.554447D+01 MO Center= -1.2D+00, -5.2D-02, -2.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.631854 7 C s 169 6.112764 7 C s 161 5.258585 7 C s 157 -4.269779 7 C s 126 3.840125 5 C s 184 -2.930321 7 C dzz 133 2.895657 5 C pz 182 -2.815980 7 C dyy 179 -2.749911 7 C dxx 130 -2.732403 5 C s Vector 532 Occ=0.000000D+00 E= 3.566650D+01 MO Center= 4.2D-01, -3.9D-01, 1.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.568788 11 C s 194 4.198554 8 C s 97 3.904119 4 C s 252 3.833050 10 C s 126 3.610417 5 C s 219 2.929866 9 C s 273 -2.784129 11 C s 314 -2.699751 12 N s 169 2.650479 7 C s 281 2.588008 11 C s Vector 533 Occ=0.000000D+00 E= 3.610240D+01 MO Center= 5.2D-01, -6.1D-02, 2.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -4.214511 11 C s 223 4.188592 9 C s 219 4.160336 9 C s 277 -3.955333 11 C s 215 -2.976842 9 C s 273 2.823073 11 C s 237 -2.174137 9 C dxx 126 2.051459 5 C s 295 2.019778 11 C dxx 43 1.928664 2 N s Vector 534 Occ=0.000000D+00 E= 3.624595D+01 MO Center= -9.3D-02, 4.0D-01, -8.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.751883 8 C s 252 -6.013004 10 C s 190 3.580610 8 C s 165 3.548476 7 C s 126 -3.488858 5 C s 281 3.373207 11 C s 186 -3.117953 8 C s 248 -2.905095 10 C s 430 -2.740926 16 N s 244 2.532445 10 C s Vector 535 Occ=0.000000D+00 E= 3.636557D+01 MO Center= -1.5D-01, -5.3D-01, -9.4D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.433647 4 C s 223 5.305010 9 C s 194 -4.222496 8 C s 252 -4.159981 10 C s 93 3.889676 4 C s 89 -3.411228 4 C s 43 -3.340115 2 N s 281 -3.089783 11 C s 114 -2.939288 4 C dyy 116 -2.472003 4 C dzz Vector 536 Occ=0.000000D+00 E= 3.670597D+01 MO Center= -1.8D-01, -7.4D-02, -2.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.576507 5 C s 252 -4.934077 10 C s 223 4.370966 9 C s 122 4.308565 5 C s 248 -3.738981 10 C s 281 3.702529 11 C s 194 -3.640794 8 C s 165 -3.521233 7 C s 118 -3.389787 5 C s 97 -3.270832 4 C s Vector 537 Occ=0.000000D+00 E= 3.684215D+01 MO Center= -2.9D-01, -2.3D-02, -1.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.683648 5 C s 194 4.122775 8 C s 97 3.985542 4 C s 165 -3.609668 7 C s 223 -3.452294 9 C s 190 3.146977 8 C s 281 -2.967236 11 C s 93 2.928505 4 C s 219 -2.631650 9 C s 122 2.534367 5 C s Vector 538 Occ=0.000000D+00 E= 5.106058D+01 MO Center= -4.3D-01, -1.4D+00, -1.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.759745 2 N s 35 4.308989 2 N s 31 -3.595800 2 N s 310 -3.603259 12 N s 426 -3.322970 16 N s 306 -2.439410 12 N s 58 -2.252530 2 N dzz 56 -2.218425 2 N dyy 53 -2.195781 2 N dxx 422 -2.198639 16 N s Vector 539 Occ=0.000000D+00 E= 5.113550D+01 MO Center= 1.2D+00, 6.3D-01, 5.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.744398 12 N s 426 -5.209698 16 N s 306 4.345114 12 N s 302 -3.599245 12 N s 422 -3.043205 16 N s 418 2.629625 16 N s 324 -2.235994 12 N dxx 329 -2.220599 12 N dzz 327 -2.181535 12 N dyy 301 2.116666 12 N s Vector 540 Occ=0.000000D+00 E= 5.137391D+01 MO Center= -6.8D-01, 1.7D-01, -2.0D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.890781 16 N s 39 5.740164 2 N s 422 3.652151 16 N s 310 3.402776 12 N s 418 -3.185767 16 N s 35 3.034446 2 N s 31 -2.637714 2 N s 306 2.261293 12 N s 440 -2.119477 16 N dxx 445 -2.119349 16 N dzz Vector 541 Occ=0.000000D+00 E= 6.763141D+01 MO Center= 3.0D+00, -3.2D-01, 1.1D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 8.738242 12 N s 368 5.062051 14 O s 339 4.889648 13 O s 343 -4.863167 13 O s 372 -4.489641 14 O s 257 -3.833788 10 C px 364 3.600579 14 O s 335 3.514196 13 O s 360 -3.034509 14 O s 331 -2.952721 13 O s Vector 542 Occ=0.000000D+00 E= 6.777152D+01 MO Center= -9.7D-01, -1.5D+00, -2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.617723 2 N s 68 4.433663 3 O s 10 4.341818 1 O s 14 -4.354847 1 O s 72 -3.835426 3 O s 430 -3.561192 16 N s 64 3.073175 3 O s 6 3.008554 1 O s 103 2.941540 4 C py 397 2.714800 15 O s Vector 543 Occ=0.000000D+00 E= 6.785363D+01 MO Center= -1.3D+00, 1.3D+00, 4.0D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.505571 16 N s 43 5.137341 2 N s 455 4.838004 17 O s 459 -4.772988 17 O s 484 3.875380 18 O s 488 -3.769232 18 O s 451 3.287246 17 O s 10 3.045566 1 O s 14 -3.025035 1 O s 447 -2.776982 17 O s Vector 544 Occ=0.000000D+00 E= 6.819722D+01 MO Center= -4.0D-01, 2.1D+00, 3.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -6.609023 18 O s 397 6.492039 15 O s 484 5.329476 18 O s 430 4.980599 16 N s 223 4.204759 9 C s 393 3.794577 15 O s 389 -3.337076 15 O s 431 -3.207422 16 N px 480 3.206073 18 O s 194 -2.915360 8 C s Vector 545 Occ=0.000000D+00 E= 6.837908D+01 MO Center= 3.1D+00, -1.5D-01, 1.1D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 7.927057 13 O s 372 -7.880979 14 O s 339 -6.013402 13 O s 368 5.987997 14 O s 316 -5.723425 12 N py 335 -3.584356 13 O s 364 3.553252 14 O s 331 3.083882 13 O s 360 -3.061658 14 O s 317 2.385912 12 N pz Vector 546 Occ=0.000000D+00 E= 6.853534D+01 MO Center= -1.3D+00, -2.9D+00, -5.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.026922 1 O s 72 -9.067592 3 O s 68 6.458714 3 O s 44 -6.384410 2 N px 10 -6.200218 1 O s 45 3.599849 2 N py 64 3.566051 3 O s 6 -3.431979 1 O s 60 -3.121519 3 O s 2 3.002156 1 O s Vector 547 Occ=0.000000D+00 E= 6.876567D+01 MO Center= -9.9D-01, 2.6D+00, 2.8D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.273384 17 O s 488 -7.062612 18 O s 455 -6.670336 17 O s 484 5.115834 18 O s 431 -4.697618 16 N px 397 -4.325443 15 O s 432 -4.239364 16 N py 451 -3.411459 17 O s 447 3.052956 17 O s 433 -2.989812 16 N pz center of mass -------------- x = 0.05025994 y = 0.00878852 z = 0.03924747 moments of inertia (a.u.) ------------------ 4068.468170636209 -9.245083618778 -1073.166808410912 -9.245083618778 3684.420628718443 -350.015285386699 -1073.166808410912 -350.015285386699 6353.935567858090 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 -0.177315 -1.108472 -1.108472 2.039630 1 0 1 0 0.278793 -0.616371 -0.616371 1.511534 1 0 0 1 -0.533942 0.614928 0.614928 -1.763798 2 2 0 0 -106.199109 -811.267189 -811.267189 1516.335268 2 1 1 0 0.238150 -1.259997 -1.259997 2.758144 2 1 0 1 -10.011374 -283.954430 -283.954430 557.897487 2 0 2 0 -107.066090 -909.290376 -909.290376 1711.514663 2 0 1 1 -2.197382 -89.910258 -89.910258 177.623134 2 0 0 2 -76.449151 -232.917467 -232.917467 389.385782 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.960331 -6.965340 -0.373401 -0.001224 -0.001853 -0.000492 2 N -2.118338 -4.995709 -0.910203 0.002051 0.000506 -0.001101 3 O -4.301815 -5.032310 -1.798885 -0.004389 -0.002331 -0.001541 4 C -0.956835 -2.581818 -0.508327 0.001010 0.007581 0.001146 5 C -2.366119 -0.289569 -1.396317 0.003263 0.000626 -0.002297 6 H -4.321376 -0.445819 -0.783545 0.001934 0.000492 0.001530 7 C -2.355182 -0.059993 -4.307530 -0.002497 -0.000553 0.000245 8 C -1.279130 2.021585 -0.137643 0.003068 -0.005437 0.002223 9 C 1.213342 2.147091 0.792236 -0.004268 0.000361 -0.000474 10 C 2.616647 -0.145133 0.938887 0.003503 0.001146 -0.001594 11 C 1.389784 -2.480357 0.524780 0.000223 -0.003842 0.001169 12 N 5.171526 -0.196208 1.807461 0.000912 0.000941 0.000877 13 O 6.558953 1.614942 1.345082 -0.001189 -0.005095 -0.000078 14 O 5.922643 -2.109335 2.937862 0.000205 0.003612 -0.000299 15 O 2.177354 4.275989 1.675381 -0.000422 0.003789 0.000079 16 N -2.820578 4.132143 -0.055565 0.003693 -0.000448 0.001906 17 O -1.989499 6.210678 0.886625 -0.001714 -0.001556 -0.001384 18 O -5.020106 4.053811 -0.906079 -0.006026 0.002912 -0.002008 19 H -3.236658 -1.707702 -5.162035 0.000244 0.000488 -0.000170 20 H -0.410938 0.083112 -4.979056 0.000363 -0.000212 0.001160 21 H -3.390377 1.617076 -4.890407 0.000232 -0.000526 0.000073 22 H 2.360174 -4.193933 1.031948 -0.000534 0.001076 0.000319 23 H 0.737896 5.518895 1.558236 0.001563 -0.001679 0.000713 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.10 | 198.25 | ---------------------------------------- | WALL | 0.10 | 198.73 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 7 -961.31187757 -1.8D-03 0.00625 0.00142 0.06385 0.31340 12575.3 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.24200 0.00084 2 Stretch 2 3 1.24763 0.00468 3 Stretch 2 4 1.43342 0.00527 4 Stretch 4 5 1.49945 -0.00295 5 Stretch 4 11 1.35786 0.00110 6 Stretch 5 6 1.08745 -0.00142 7 Stretch 5 7 1.54534 -0.00137 8 Stretch 5 8 1.50674 -0.00273 9 Stretch 7 19 1.08734 -0.00042 10 Stretch 7 20 1.09112 -0.00005 11 Stretch 7 21 1.08758 -0.00057 12 Stretch 8 9 1.40933 -0.00076 13 Stretch 8 16 1.38370 0.00307 14 Stretch 9 10 1.42437 0.00169 15 Stretch 9 15 1.32204 0.00252 16 Stretch 10 11 1.41301 0.00141 17 Stretch 10 12 1.42823 0.00010 18 Stretch 11 22 1.07609 -0.00108 19 Stretch 12 13 1.23186 -0.00466 20 Stretch 12 14 1.24126 -0.00303 21 Stretch 15 23 1.00830 -0.00232 22 Stretch 16 17 1.28523 -0.00246 23 Stretch 16 18 1.24862 0.00625 24 Bend 1 2 3 122.01333 -0.00182 25 Bend 1 2 4 120.15537 0.00081 26 Bend 2 4 5 117.46093 -0.00221 27 Bend 2 4 11 119.15055 0.00109 28 Bend 3 2 4 117.83106 0.00101 29 Bend 4 5 6 108.55794 -0.00059 30 Bend 4 5 7 111.97153 -0.00031 31 Bend 4 5 8 109.16139 0.00108 32 Bend 4 11 10 121.14514 -0.00151 33 Bend 4 11 22 120.23164 0.00090 34 Bend 5 4 11 123.30021 0.00112 35 Bend 5 7 19 110.48270 0.00044 36 Bend 5 7 20 109.49093 -0.00104 37 Bend 5 7 21 110.18127 0.00019 38 Bend 5 8 9 123.35855 0.00153 39 Bend 5 8 16 116.35870 -0.00173 40 Bend 6 5 7 107.86683 0.00053 41 Bend 6 5 8 107.04567 -0.00071 42 Bend 7 5 8 112.05173 -0.00006 43 Bend 8 9 10 117.82766 -0.00061 44 Bend 8 9 15 121.64868 0.00040 45 Bend 8 16 17 120.08130 -0.00035 46 Bend 8 16 18 120.75828 0.00209 47 Bend 9 8 16 120.17940 0.00018 48 Bend 9 10 11 119.78693 -0.00171 49 Bend 9 10 12 121.81426 0.00109 50 Bend 9 15 23 104.04086 -0.00001 51 Bend 10 9 15 120.34800 0.00021 52 Bend 10 11 22 118.62133 0.00061 53 Bend 10 12 13 119.04795 0.00044 54 Bend 10 12 14 118.27120 0.00080 55 Bend 11 10 12 117.92368 0.00060 56 Bend 13 12 14 122.64519 -0.00126 57 Bend 17 16 18 119.15849 -0.00175 58 Bend 19 7 20 108.94871 0.00022 59 Bend 19 7 21 108.68272 -0.00016 60 Bend 20 7 21 109.02285 0.00035 61 Torsion 1 2 4 5 174.97933 -0.00004 62 Torsion 1 2 4 11 -1.71737 -0.00001 63 Torsion 2 4 5 6 46.57192 0.00050 64 Torsion 2 4 5 7 -72.40296 0.00041 65 Torsion 2 4 5 8 162.93159 -0.00008 66 Torsion 2 4 11 10 179.53453 -0.00058 67 Torsion 2 4 11 22 0.04055 -0.00039 68 Torsion 3 2 4 5 -5.19388 -0.00010 69 Torsion 3 2 4 11 178.10942 -0.00008 70 Torsion 4 5 7 19 59.88024 -0.00067 71 Torsion 4 5 7 20 -60.11444 -0.00056 72 Torsion 4 5 7 21 179.98683 -0.00046 73 Torsion 4 5 8 9 24.61974 0.00062 74 Torsion 4 5 8 16 -159.07841 0.00031 75 Torsion 4 11 10 9 13.59110 0.00013 76 Torsion 4 11 10 12 -174.17225 0.00012 77 Torsion 5 4 11 10 3.04169 -0.00043 78 Torsion 5 4 11 22 -176.45229 -0.00024 79 Torsion 5 8 9 10 -11.10889 -0.00012 80 Torsion 5 8 9 15 173.69390 -0.00019 81 Torsion 5 8 16 17 -176.93275 0.00026 82 Torsion 5 8 16 18 2.55756 -0.00019 83 Torsion 6 5 4 11 -136.87991 0.00046 84 Torsion 6 5 7 19 -59.50187 -0.00010 85 Torsion 6 5 7 20 -179.49655 0.00001 86 Torsion 6 5 7 21 60.60471 0.00011 87 Torsion 6 5 8 9 141.93910 0.00009 88 Torsion 6 5 8 16 -41.75904 -0.00022 89 Torsion 7 5 4 11 104.14521 0.00038 90 Torsion 7 5 8 9 -99.99879 0.00026 91 Torsion 7 5 8 16 76.30307 -0.00005 92 Torsion 8 5 4 11 -20.52023 -0.00012 93 Torsion 8 5 7 19 -177.07458 0.00047 94 Torsion 8 5 7 20 62.93074 0.00058 95 Torsion 8 5 7 21 -56.96800 0.00068 96 Torsion 8 9 10 11 -9.37219 -0.00010 97 Torsion 8 9 10 12 178.70207 -0.00004 98 Torsion 8 9 15 23 2.52281 0.00032 99 Torsion 9 8 16 17 -0.50577 0.00001 100 Torsion 9 8 16 18 178.98454 -0.00043 101 Torsion 9 10 11 22 -166.90696 -0.00006 102 Torsion 9 10 12 13 -33.61839 -0.00114 103 Torsion 9 10 12 14 148.49577 -0.00076 104 Torsion 10 9 8 16 172.72454 0.00027 105 Torsion 10 9 15 23 -172.55511 0.00029 106 Torsion 11 10 9 15 165.89024 -0.00003 107 Torsion 11 10 12 13 154.31154 -0.00091 108 Torsion 11 10 12 14 -23.57431 -0.00052 109 Torsion 12 10 9 15 -6.03550 0.00003 110 Torsion 12 10 11 22 5.32969 -0.00006 111 Torsion 15 9 8 16 -2.47268 0.00020 Restricting large step in mode 1 eval= 2.4D-03 step= 3.3D-01 new= 3.0D-01 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.92951E-07 Largest S eigenvalue : 5.64502E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.93D-07 9.98D-07 1.32D-06 2.01D-06 4.00D-06 5.65D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 12586.5 Time prior to 1st pass: 12586.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.3042909251 -2.23D+03 6.38D-04 5.87D-02 12679.1 d= 0,ls=0.0,diis 2 -961.3123974426 -8.11D-03 1.12D-04 1.20D-03 12771.3 d= 0,ls=0.0,diis 3 -961.3123114061 8.60D-05 7.82D-05 2.40D-03 12861.8 d= 0,ls=0.0,diis 4 -961.3125191682 -2.08D-04 3.19D-05 4.28D-04 12951.6 d= 0,ls=0.0,diis 5 -961.3125564202 -3.73D-05 1.16D-05 9.05D-05 13043.7 d= 0,ls=0.0,diis 6 -961.3125648330 -8.41D-06 4.46D-06 3.76D-06 13133.7 d= 0,ls=0.0,diis 7 -961.3125650768 -2.44D-07 2.10D-06 2.16D-06 13223.7 Total DFT energy = -961.312565076774 One electron energy = -3852.541642056749 Coulomb energy = 1743.266015493179 Exchange-Corr. energy = -121.243719402408 Nuclear repulsion energy = 1269.206780889204 Numeric. integr. density = 125.999985227898 Total iterative time = 637.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.906127D+01 MO Center= 1.1D+00, 2.3D+00, 8.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552721 15 O s 389 0.463113 15 O s 397 0.047671 15 O s 223 0.028720 9 C s Vector 2 Occ=2.000000D+00 E=-1.904040D+01 MO Center= -2.3D+00, -2.7D+00, -9.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552702 3 O s 60 0.463229 3 O s 72 -0.059046 3 O s 68 0.045773 3 O s 43 0.038952 2 N s 44 -0.030473 2 N px Vector 3 Occ=2.000000D+00 E=-1.903908D+01 MO Center= -1.0D+00, 3.3D+00, 4.7D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552717 17 O s 447 0.463196 17 O s 459 -0.061083 17 O s 455 0.047842 17 O s 430 0.045483 16 N s Vector 4 Occ=2.000000D+00 E=-1.903684D+01 MO Center= -4.9D-01, -3.7D+00, -1.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552700 1 O s 2 0.463235 1 O s 14 -0.060146 1 O s 10 0.045788 1 O s 43 0.043719 2 N s Vector 5 Occ=2.000000D+00 E=-1.903672D+01 MO Center= 3.4D+00, 8.8D-01, 7.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552688 13 O s 331 0.463261 13 O s 343 -0.055900 13 O s 339 0.044029 13 O s 314 0.038498 12 N s 316 0.027672 12 N py Vector 6 Occ=2.000000D+00 E=-1.903601D+01 MO Center= -2.6D+00, 2.1D+00, -4.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552707 18 O s 476 0.463218 18 O s 488 -0.059421 18 O s 484 0.046708 18 O s 430 0.043080 16 N s 431 -0.028266 16 N px Vector 7 Occ=2.000000D+00 E=-1.903480D+01 MO Center= 3.2D+00, -1.2D+00, 1.5D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552692 14 O s 360 0.463263 14 O s 372 -0.053385 14 O s 368 0.043989 14 O s 314 0.038712 12 N s 316 -0.025244 12 N py Vector 8 Occ=2.000000D+00 E=-1.443406D+01 MO Center= 2.7D+00, -1.1D-01, 9.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559276 12 N s 302 0.457657 12 N s 310 0.050801 12 N s Vector 9 Occ=2.000000D+00 E=-1.443362D+01 MO Center= -1.1D+00, -2.6D+00, -4.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559276 2 N s 31 0.457656 2 N s 39 0.053987 2 N s Vector 10 Occ=2.000000D+00 E=-1.442888D+01 MO Center= -1.5D+00, 2.2D+00, -3.4D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559285 16 N s 418 0.457627 16 N s 426 0.054887 16 N s Vector 11 Occ=2.000000D+00 E=-1.018213D+01 MO Center= 6.4D-01, 1.1D+00, 4.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565311 9 C s 215 0.452718 9 C s 223 0.038573 9 C s 219 0.037607 9 C s Vector 12 Occ=2.000000D+00 E=-1.012240D+01 MO Center= 1.4D+00, -7.8D-02, 5.0D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.565170 10 C s 244 0.452398 10 C s 252 0.058441 10 C s 248 0.033715 10 C s 314 -0.028771 12 N s Vector 13 Occ=2.000000D+00 E=-1.012131D+01 MO Center= -6.8D-01, 1.1D+00, -7.3D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565230 8 C s 186 0.452425 8 C s 194 0.059794 8 C s 190 0.031612 8 C s Vector 14 Occ=2.000000D+00 E=-1.011951D+01 MO Center= -5.1D-01, -1.4D+00, -2.6D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565018 4 C s 89 0.452284 4 C s 97 0.064418 4 C s 43 -0.033109 2 N s 93 0.031145 4 C s Vector 15 Occ=2.000000D+00 E=-1.010610D+01 MO Center= 7.3D-01, -1.3D+00, 2.8D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564884 11 C s 273 0.452421 11 C s 277 0.040703 11 C s 281 0.034614 11 C s Vector 16 Occ=2.000000D+00 E=-1.010304D+01 MO Center= -1.3D+00, -1.5D-01, -7.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565321 5 C s 118 0.452501 5 C s 126 0.041147 5 C s 122 0.036438 5 C s 165 -0.026019 7 C s Vector 17 Occ=2.000000D+00 E=-1.006613D+01 MO Center= -1.2D+00, -3.3D-02, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565197 7 C s 157 0.452917 7 C s 165 0.065284 7 C s 161 0.030973 7 C s 169 0.028317 7 C s Vector 18 Occ=2.000000D+00 E=-1.103607D+00 MO Center= 2.8D+00, -2.4D-01, 9.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.382515 12 N s 335 0.261452 13 O s 364 0.250080 14 O s 310 0.161726 12 N s 339 0.151267 13 O s 368 0.147390 14 O s 302 -0.136520 12 N s 314 0.101821 12 N s 301 -0.090377 12 N s 35 0.089503 2 N s Vector 19 Occ=2.000000D+00 E=-1.103102D+00 MO Center= -1.0D+00, -2.7D+00, -4.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.382842 2 N s 64 0.258692 3 O s 6 0.254954 1 O s 39 0.155152 2 N s 10 0.154268 1 O s 68 0.151464 3 O s 31 -0.136281 2 N s 43 0.099554 2 N s 30 -0.090199 2 N s 60 -0.088808 3 O s Vector 20 Occ=2.000000D+00 E=-1.093652D+00 MO Center= -1.6D+00, 2.4D+00, -3.7D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.388390 16 N s 480 0.272713 18 O s 451 0.246139 17 O s 484 0.168855 18 O s 426 0.166073 16 N s 455 0.143709 17 O s 418 -0.138086 16 N s 430 0.115127 16 N s 476 -0.094136 18 O s 417 -0.091258 16 N s Vector 21 Occ=2.000000D+00 E=-9.857278D-01 MO Center= 7.8D-01, 2.1D+00, 7.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.478132 15 O s 397 0.334290 15 O s 389 -0.162959 15 O s 219 0.158665 9 C s 223 0.147973 9 C s 388 -0.105544 15 O s 480 -0.100424 18 O s 225 -0.092132 9 C py 252 -0.086559 10 C s 484 -0.075782 18 O s Vector 22 Occ=2.000000D+00 E=-9.281175D-01 MO Center= -1.2D+00, -3.0D+00, -5.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.355835 1 O s 64 -0.354319 3 O s 10 0.268322 1 O s 68 -0.267309 3 O s 36 0.167573 2 N px 2 -0.121989 1 O s 60 0.121326 3 O s 32 0.116913 2 N px 37 -0.095636 2 N py 1 -0.078999 1 O s Vector 23 Occ=2.000000D+00 E=-9.265818D-01 MO Center= 3.0D+00, -1.4D-01, 1.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 364 -0.357105 14 O s 335 0.352378 13 O s 368 -0.255432 14 O s 339 0.249257 13 O s 308 0.193153 12 N py 304 0.135350 12 N py 360 0.121745 14 O s 331 -0.119917 13 O s 359 0.078851 14 O s 330 -0.077687 13 O s Vector 24 Occ=2.000000D+00 E=-9.148728D-01 MO Center= -1.5D+00, 2.5D+00, 8.0D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.376099 17 O s 480 -0.324665 18 O s 455 0.285495 17 O s 484 -0.251285 18 O s 423 0.139665 16 N px 447 -0.128322 17 O s 393 -0.114530 15 O s 476 0.111253 18 O s 424 0.101191 16 N py 419 0.096725 16 N px Vector 25 Occ=2.000000D+00 E=-7.906005D-01 MO Center= -4.4D-02, -1.8D-01, -2.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.219205 4 C s 248 0.199115 10 C s 190 0.195760 8 C s 277 0.196282 11 C s 122 0.174702 5 C s 219 0.136368 9 C s 393 -0.103383 15 O s 89 -0.080630 4 C s 397 -0.078847 15 O s 194 0.076057 8 C s Vector 26 Occ=2.000000D+00 E=-7.341662D-01 MO Center= -6.7D-02, 6.9D-01, 1.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.257482 8 C s 248 -0.209875 10 C s 430 -0.172943 16 N s 277 -0.160624 11 C s 422 0.136773 16 N s 480 -0.134772 18 O s 451 -0.131525 17 O s 424 -0.122519 16 N py 484 -0.116011 18 O s 194 0.113810 8 C s Vector 27 Occ=2.000000D+00 E=-7.213623D-01 MO Center= 8.7D-02, -7.0D-01, -7.8D-04, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.258236 4 C s 248 -0.199936 10 C s 43 -0.154369 2 N s 219 -0.148450 9 C s 37 0.125200 2 N py 35 0.119468 2 N s 64 -0.118670 3 O s 314 0.118087 12 N s 252 -0.113644 10 C s 6 -0.111036 1 O s Vector 28 Occ=2.000000D+00 E=-6.525594D-01 MO Center= -1.0D+00, -1.1D-01, -1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.292982 7 C s 122 0.242051 5 C s 422 -0.134196 16 N s 169 0.119593 7 C s 43 0.116588 2 N s 430 0.116245 16 N s 35 -0.111181 2 N s 451 0.109094 17 O s 157 -0.106844 7 C s 277 -0.101313 11 C s Vector 29 Occ=2.000000D+00 E=-6.203495D-01 MO Center= 7.7D-01, -1.2D-01, 3.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.219092 12 N s 219 -0.176312 9 C s 307 -0.146649 12 N px 335 -0.144226 13 O s 364 -0.143914 14 O s 249 0.143048 10 C px 277 -0.142408 11 C s 35 0.134515 2 N s 368 -0.130985 14 O s 339 -0.129059 13 O s Vector 30 Occ=2.000000D+00 E=-5.969934D-01 MO Center= 2.1D-01, -2.6D-01, 1.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 -0.284938 11 C s 219 0.278221 9 C s 35 0.168925 2 N s 250 0.125375 10 C py 64 -0.124195 3 O s 393 -0.114237 15 O s 68 -0.113203 3 O s 223 0.105185 9 C s 273 0.102681 11 C s 215 -0.094111 9 C s Vector 31 Occ=2.000000D+00 E=-5.514501D-01 MO Center= -7.6D-01, 1.3D-01, -1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.305953 7 C s 122 -0.206312 5 C s 422 0.114279 16 N s 157 -0.107684 7 C s 165 0.102206 7 C s 219 0.097098 9 C s 306 -0.097490 12 N s 126 -0.095332 5 C s 125 -0.094771 5 C pz 455 -0.093503 17 O s Vector 32 Occ=2.000000D+00 E=-5.107127D-01 MO Center= -2.9D-01, 1.4D+00, 1.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.200917 16 N s 480 -0.169871 18 O s 484 -0.166140 18 O s 395 -0.150169 15 O py 220 0.149233 9 C px 190 -0.145418 8 C s 194 -0.130938 8 C s 455 -0.125626 17 O s 426 0.121489 16 N s 122 0.114093 5 C s Vector 33 Occ=2.000000D+00 E=-4.785042D-01 MO Center= 7.3D-01, -6.0D-01, 2.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.220273 12 N s 35 -0.183083 2 N s 339 -0.183591 13 O s 248 -0.178383 10 C s 335 -0.174447 13 O s 68 0.171681 3 O s 368 -0.160749 14 O s 64 0.158949 3 O s 364 -0.150836 14 O s 93 0.140974 4 C s Vector 34 Occ=2.000000D+00 E=-4.523249D-01 MO Center= -2.7D-01, -2.1D-01, 8.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.155215 3 O s 455 0.139500 17 O s 451 0.138002 17 O s 64 0.134840 3 O s 169 -0.130918 7 C s 484 0.127018 18 O s 10 0.124472 1 O s 368 0.124938 14 O s 35 -0.122555 2 N s 422 -0.121549 16 N s Vector 35 Occ=2.000000D+00 E=-4.418234D-01 MO Center= -3.3D-02, -2.7D-01, 9.7D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.178322 1 O s 395 0.171970 15 O py 6 0.165170 1 O s 451 -0.129769 17 O s 37 0.123278 2 N py 277 -0.122500 11 C s 399 0.120067 15 O py 455 -0.120608 17 O s 391 0.118413 15 O py 35 -0.102758 2 N s Vector 36 Occ=2.000000D+00 E=-4.360286D-01 MO Center= 8.9D-01, 6.2D-01, 4.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.141350 9 C py 430 0.137111 16 N s 309 -0.130649 12 N pz 424 0.124739 16 N py 339 0.116631 13 O s 250 -0.113788 10 C py 455 -0.105461 17 O s 335 0.102692 13 O s 278 0.100978 11 C px 488 -0.099671 18 O s Vector 37 Occ=2.000000D+00 E=-4.205362D-01 MO Center= -5.0D-01, 1.4D-02, -2.4D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.254958 7 C s 425 -0.191276 16 N pz 130 -0.156063 5 C s 38 -0.139693 2 N pz 133 0.134507 5 C pz 126 0.131274 5 C s 43 0.125510 2 N s 421 -0.125495 16 N pz 430 0.123967 16 N s 429 -0.120712 16 N pz Vector 38 Occ=2.000000D+00 E=-4.173137D-01 MO Center= -1.1D+00, -1.1D+00, -3.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.256809 2 N pz 34 0.168634 2 N pz 42 0.163201 2 N pz 425 -0.131643 16 N pz 9 0.129349 1 O pz 67 0.109986 3 O pz 13 0.096996 1 O pz 424 0.093285 16 N py 65 -0.092689 3 O px 5 0.087042 1 O pz Vector 39 Occ=2.000000D+00 E=-4.138983D-01 MO Center= 1.4D+00, -8.4D-02, 5.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.199613 12 N px 303 0.132170 12 N px 337 -0.125622 13 O py 309 -0.119946 12 N pz 367 -0.119267 14 O pz 368 -0.109513 14 O s 169 0.101088 7 C s 314 0.100534 12 N s 425 -0.099537 16 N pz 364 -0.096585 14 O s Vector 40 Occ=2.000000D+00 E=-4.092743D-01 MO Center= 1.1D+00, 4.9D-02, 5.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 0.232894 12 N pz 305 0.153110 12 N pz 313 0.140739 12 N pz 425 -0.139525 16 N pz 368 -0.132345 14 O s 366 0.120181 14 O py 338 0.112878 13 O pz 364 -0.111678 14 O s 126 0.095958 5 C s 429 -0.094388 16 N pz Vector 41 Occ=2.000000D+00 E=-4.052241D-01 MO Center= -1.2D+00, -3.6D-01, -3.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 -0.171150 18 O s 36 0.166755 2 N px 423 -0.167429 16 N px 68 0.150136 3 O s 480 -0.144525 18 O s 64 0.123392 3 O s 93 -0.111163 4 C s 419 -0.110749 16 N px 481 0.110706 18 O px 32 0.109673 2 N px Vector 42 Occ=2.000000D+00 E=-3.930292D-01 MO Center= -1.4D+00, -3.9D-01, -3.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.174506 1 O s 484 -0.171082 18 O s 68 -0.163746 3 O s 423 -0.156208 16 N px 36 -0.155161 2 N px 169 0.143232 7 C s 8 -0.142500 1 O py 65 0.135764 3 O px 481 0.131887 18 O px 455 0.130401 17 O s Vector 43 Occ=2.000000D+00 E=-3.918133D-01 MO Center= 2.1D+00, -1.1D-01, 6.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -0.231338 13 O s 308 0.220009 12 N py 335 -0.183188 13 O s 368 0.177622 14 O s 336 -0.144856 13 O px 304 0.143291 12 N py 337 -0.140324 13 O py 364 0.132790 14 O s 316 -0.118831 12 N py 366 -0.108022 14 O py Vector 44 Occ=2.000000D+00 E=-3.715019D-01 MO Center= -5.3D-01, 7.1D-01, -1.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.149385 15 O px 481 -0.137093 18 O px 397 0.136008 15 O s 484 0.129512 18 O s 124 0.125127 5 C py 393 0.121673 15 O s 430 0.121848 16 N s 398 0.115233 15 O px 390 0.104742 15 O px 425 0.104088 16 N pz Vector 45 Occ=2.000000D+00 E=-3.451143D-01 MO Center= -3.3D-01, -2.9D-01, -6.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 0.143622 7 C px 123 0.137201 5 C px 278 0.126560 11 C px 250 -0.119868 10 C py 147 -0.102860 6 H s 158 0.103171 7 C px 515 0.097484 20 H s 119 0.096380 5 C px 274 0.092647 11 C px 279 0.090360 11 C py Vector 46 Occ=2.000000D+00 E=-3.278194D-01 MO Center= 1.3D-01, 2.9D-01, -1.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.138097 11 C py 250 -0.126722 10 C py 222 0.125439 9 C pz 396 0.122180 15 O pz 125 0.115951 5 C pz 400 0.109040 15 O pz 164 -0.107104 7 C pz 395 -0.105144 15 O py 275 0.098776 11 C py 169 -0.095944 7 C s Vector 47 Occ=2.000000D+00 E=-3.207102D-01 MO Center= 1.9D-01, 4.9D-01, -1.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.205516 15 O pz 400 0.172648 15 O pz 392 0.140836 15 O pz 163 -0.124734 7 C py 279 -0.122235 11 C py 221 -0.102844 9 C py 222 0.099499 9 C pz 535 0.096537 22 H s 525 -0.095601 21 H s 159 -0.089874 7 C py Vector 48 Occ=2.000000D+00 E=-3.137849D-01 MO Center= -1.1D-02, 1.0D+00, -4.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.215076 15 O px 398 0.171634 15 O px 390 0.148982 15 O px 397 0.139436 15 O s 505 0.137279 19 H s 222 -0.126617 9 C pz 164 -0.122179 7 C pz 396 -0.108284 15 O pz 504 0.102526 19 H s 125 0.101461 5 C pz Vector 49 Occ=2.000000D+00 E=-2.894180D-01 MO Center= -4.5D-01, 2.9D-01, -8.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.216186 7 C s 125 -0.189504 5 C pz 164 0.163842 7 C pz 515 -0.149133 20 H s 396 0.138702 15 O pz 430 0.138689 16 N s 121 -0.126478 5 C pz 130 -0.122978 5 C s 162 -0.122308 7 C px 400 0.122420 15 O pz Vector 50 Occ=2.000000D+00 E=-2.715301D-01 MO Center= -8.7D-01, 6.3D-02, -1.2D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.192620 7 C py 525 0.164353 21 H s 124 -0.155994 5 C py 167 0.141790 7 C py 159 0.139318 7 C py 505 -0.134289 19 H s 128 -0.126291 5 C py 394 0.121025 15 O px 524 0.118810 21 H s 120 -0.104757 5 C py Vector 51 Occ=2.000000D+00 E=-2.557306D-01 MO Center= -8.3D-01, 1.6D-01, -9.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.195092 5 C px 162 -0.165610 7 C px 127 0.148797 5 C px 147 -0.149493 6 H s 515 -0.148007 20 H s 119 0.133868 5 C px 158 -0.119192 7 C px 166 -0.118721 7 C px 146 -0.113933 6 H s 126 0.105883 5 C s Vector 52 Occ=2.000000D+00 E=-2.269391D-01 MO Center= 5.8D-01, -4.5D-01, 1.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.202792 11 C pz 251 0.167042 10 C pz 169 -0.158654 7 C s 284 0.144938 11 C pz 255 0.137990 10 C pz 276 0.133445 11 C pz 396 -0.134021 15 O pz 96 0.126528 4 C pz 400 -0.124780 15 O pz 247 0.109228 10 C pz Vector 53 Occ=2.000000D+00 E=-2.112311D-01 MO Center= -3.8D-02, 7.9D-01, 2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.203514 16 N s 452 -0.173414 17 O px 456 -0.163469 17 O px 336 0.156037 13 O px 453 0.149989 17 O py 169 0.147788 7 C s 482 0.145844 18 O py 340 0.138976 13 O px 457 0.136724 17 O py 486 0.136517 18 O py Vector 54 Occ=2.000000D+00 E=-2.016058D-01 MO Center= -1.2D+00, -1.0D+00, -3.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.252235 2 N s 66 -0.226713 3 O py 70 -0.213961 3 O py 8 -0.173859 1 O py 62 -0.159461 3 O py 12 -0.150850 1 O py 430 -0.149413 16 N s 482 -0.150085 18 O py 486 -0.139946 18 O py 103 0.132676 4 C py Vector 55 Occ=2.000000D+00 E=-2.002420D-01 MO Center= -1.6D+00, 1.6D+00, -8.1D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.263043 17 O pz 458 0.248873 17 O pz 483 -0.236154 18 O pz 487 -0.216501 18 O pz 450 0.181367 17 O pz 479 -0.162707 18 O pz 453 -0.108281 17 O py 133 -0.105429 5 C pz 67 -0.103830 3 O pz 457 -0.100527 17 O py Vector 56 Occ=2.000000D+00 E=-1.981251D-01 MO Center= -1.0D+00, -2.6D+00, -4.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.277291 1 O pz 67 -0.256741 3 O pz 13 0.254762 1 O pz 71 -0.237666 3 O pz 5 0.191013 1 O pz 63 -0.176453 3 O pz 65 0.125914 3 O px 69 0.113764 3 O px 314 0.100644 12 N s 43 0.091314 2 N s Vector 57 Occ=2.000000D+00 E=-1.955744D-01 MO Center= 2.5D+00, -2.4D-01, 9.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 0.259434 12 N s 338 0.249522 13 O pz 342 0.229336 13 O pz 257 -0.227155 10 C px 365 0.214509 14 O px 369 0.199620 14 O px 367 -0.195096 14 O pz 371 -0.181034 14 O pz 334 0.172217 13 O pz 361 0.149925 14 O px Vector 58 Occ=2.000000D+00 E=-1.930872D-01 MO Center= 1.8D+00, 3.0D-01, 8.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 367 0.202469 14 O pz 336 0.185097 13 O px 371 0.184109 14 O pz 430 -0.179700 16 N s 252 0.162957 10 C s 340 0.162052 13 O px 365 0.158721 14 O px 369 0.146742 14 O px 482 -0.143971 18 O py 363 0.140450 14 O pz Vector 59 Occ=2.000000D+00 E=-1.825947D-01 MO Center= -5.2D-01, 1.7D+00, 2.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.280040 18 O py 486 0.265755 18 O py 452 0.218331 17 O px 456 0.202353 17 O px 478 0.194832 18 O py 488 -0.168243 18 O s 448 0.151757 17 O px 132 -0.146096 5 C py 431 -0.138751 16 N px 366 0.109628 14 O py Vector 60 Occ=2.000000D+00 E=-1.785562D-01 MO Center= -1.2D+00, -2.8D+00, -5.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.301415 3 O py 70 0.288421 3 O py 7 -0.265913 1 O px 11 -0.241161 1 O px 62 0.209405 3 O py 72 0.194784 3 O s 3 -0.186473 1 O px 44 0.182584 2 N px 14 -0.146602 1 O s 12 -0.125386 1 O py Vector 61 Occ=2.000000D+00 E=-1.714211D-01 MO Center= 2.0D+00, 5.9D-01, 7.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 -0.203838 14 O px 369 -0.202073 14 O px 336 0.200399 13 O px 340 0.197142 13 O px 337 -0.194720 13 O py 341 -0.166226 13 O py 366 -0.150883 14 O py 482 0.144049 18 O py 361 -0.140059 14 O px 332 0.137117 13 O px Vector 62 Occ=2.000000D+00 E=-1.575153D-01 MO Center= -2.9D-01, 6.8D-01, 1.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.198388 8 C pz 396 -0.188600 15 O pz 400 -0.183784 15 O pz 197 0.162894 8 C pz 201 0.143317 8 C pz 189 0.130132 8 C pz 392 -0.129251 15 O pz 96 -0.127895 4 C pz 222 0.124146 9 C pz 132 -0.119692 5 C py Vector 63 Occ=2.000000D+00 E=-1.044065D-01 MO Center= 5.5D-02, -6.5D-02, 2.7D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 255 0.209030 10 C pz 251 0.207427 10 C pz 100 -0.175537 4 C pz 96 -0.171206 4 C pz 197 -0.163642 8 C pz 193 -0.155181 8 C pz 247 0.135958 10 C pz 92 -0.112040 4 C pz 338 -0.108467 13 O pz 342 -0.108227 13 O pz Vector 64 Occ=0.000000D+00 E= 8.995474D-03 MO Center= -5.5D-01, -8.9D-01, -1.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.233916 2 N pz 288 -0.224277 11 C pz 507 0.214386 19 H s 38 0.208499 2 N pz 284 -0.202832 11 C pz 43 0.197867 2 N s 71 -0.178923 3 O pz 226 0.172636 9 C pz 280 -0.173297 11 C pz 13 -0.165021 1 O pz Vector 65 Occ=0.000000D+00 E= 1.928941D-02 MO Center= 1.0D+00, 4.5D-01, 5.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 313 0.249982 12 N pz 309 0.219455 12 N pz 149 -0.210910 6 H s 126 0.202624 5 C s 133 0.200874 5 C pz 429 0.196863 16 N pz 199 0.194048 8 C px 131 -0.188209 5 C px 342 -0.183826 13 O pz 371 -0.173033 14 O pz Vector 66 Occ=0.000000D+00 E= 7.245787D-02 MO Center= 2.2D-01, -9.9D-02, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.209288 7 C s 130 -1.003239 5 C s 527 -0.720284 21 H s 133 0.683458 5 C pz 507 -0.676857 19 H s 259 -0.374363 10 C pz 165 0.357362 7 C s 172 0.358876 7 C pz 149 0.337634 6 H s 433 -0.319275 16 N pz Vector 67 Occ=0.000000D+00 E= 8.949329D-02 MO Center= -5.4D-01, 5.1D-03, -2.3D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.287837 7 C s 133 4.527071 5 C pz 130 -4.032076 5 C s 517 -2.414438 20 H s 102 2.015637 4 C px 172 1.905070 7 C pz 199 1.832537 8 C px 131 -1.717821 5 C px 430 1.525127 16 N s 43 1.486769 2 N s Vector 68 Occ=0.000000D+00 E= 1.076260D-01 MO Center= -5.2D-01, 1.0D+00, -8.8D-03, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.610792 7 C s 130 -4.511824 5 C s 149 2.790369 6 H s 133 2.506117 5 C pz 200 2.348422 8 C py 314 -2.354220 12 N s 131 2.271939 5 C px 229 -2.129068 9 C py 547 2.076866 23 H s 172 1.845500 7 C pz Vector 69 Occ=0.000000D+00 E= 1.130846D-01 MO Center= 6.1D-01, -5.3D-01, 7.1D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.666057 22 H s 287 5.056729 11 C py 103 -3.121785 4 C py 229 3.059188 9 C py 169 2.429059 7 C s 286 -2.420783 11 C px 43 -2.273119 2 N s 547 -2.242430 23 H s 527 -2.135651 21 H s 132 2.088476 5 C py Vector 70 Occ=0.000000D+00 E= 1.145400D-01 MO Center= -1.5D+00, -3.0D-02, -1.3D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.559162 6 H s 131 3.200187 5 C px 517 -2.589273 20 H s 130 -2.146451 5 C s 430 2.026001 16 N s 169 1.654407 7 C s 507 1.544760 19 H s 537 -1.491291 22 H s 256 -1.458136 10 C s 527 1.405688 21 H s Vector 71 Occ=0.000000D+00 E= 1.286186D-01 MO Center= -4.6D-01, -4.0D-01, -1.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 1.370155 16 N s 104 1.193910 4 C pz 130 -1.162309 5 C s 169 1.113500 7 C s 199 0.931928 8 C px 314 0.858797 12 N s 517 -0.851758 20 H s 527 0.805702 21 H s 43 0.755057 2 N s 288 -0.729033 11 C pz Vector 72 Occ=0.000000D+00 E= 1.334052D-01 MO Center= -1.3D+00, 3.8D-01, -2.1D+00, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 5.232936 19 H s 527 -2.711796 21 H s 547 2.299488 23 H s 149 -2.178283 6 H s 169 -2.121515 7 C s 131 -1.940442 5 C px 517 -1.947964 20 H s 171 1.922092 7 C py 229 -1.496545 9 C py 200 -1.330314 8 C py Vector 73 Occ=0.000000D+00 E= 1.340823D-01 MO Center= -1.5D-01, -4.7D-01, -9.8D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.040357 22 H s 527 4.375469 21 H s 131 -4.294161 5 C px 517 -4.050704 20 H s 149 -3.235871 6 H s 287 2.555760 11 C py 170 2.373633 7 C px 286 -2.225793 11 C px 43 2.058201 2 N s 430 1.837942 16 N s Vector 74 Occ=0.000000D+00 E= 1.511820D-01 MO Center= 7.6D-01, -3.3D-01, 7.7D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 9.413707 10 C px 169 7.762199 7 C s 199 6.648971 8 C px 102 6.591423 4 C px 314 -6.262094 12 N s 430 6.178299 16 N s 43 5.976444 2 N s 130 -4.756551 5 C s 103 4.284821 4 C py 133 3.278063 5 C pz Vector 75 Occ=0.000000D+00 E= 1.567836D-01 MO Center= -8.0D-01, 3.5D-01, 7.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.089981 7 C s 130 -8.059224 5 C s 430 7.520567 16 N s 43 6.817489 2 N s 133 4.764402 5 C pz 102 4.698991 4 C px 199 4.575044 8 C px 256 -3.826528 10 C s 101 -3.664844 4 C s 198 -3.247960 8 C s Vector 76 Occ=0.000000D+00 E= 1.622203D-01 MO Center= -5.2D-01, 3.8D-02, -2.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.650755 7 C s 133 12.587311 5 C pz 130 -11.145574 5 C s 172 8.057866 7 C pz 102 5.922357 4 C px 199 5.834889 8 C px 131 -5.460282 5 C px 149 -5.075302 6 H s 517 -4.372952 20 H s 430 4.218082 16 N s Vector 77 Occ=0.000000D+00 E= 1.707485D-01 MO Center= -2.3D-01, 6.9D-03, -8.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 5.032758 5 C py 171 -3.579071 7 C py 314 -2.991322 12 N s 527 2.381035 21 H s 229 -2.282409 9 C py 257 2.189030 10 C px 14 1.924423 1 O s 432 1.866028 16 N py 401 1.844829 15 O s 45 1.795694 2 N py Vector 78 Occ=0.000000D+00 E= 1.728558D-01 MO Center= -6.8D-01, -5.9D-02, -1.7D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.507099 8 C py 103 6.754758 4 C py 430 -6.429630 16 N s 43 5.543013 2 N s 527 -4.405047 21 H s 132 -4.120580 5 C py 507 4.004008 19 H s 199 -3.438840 8 C px 537 3.450520 22 H s 171 3.182784 7 C py Vector 79 Occ=0.000000D+00 E= 1.849118D-01 MO Center= 6.8D-02, -5.6D-02, -3.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.075778 7 C s 133 4.340727 5 C pz 130 -3.330156 5 C s 229 -3.118953 9 C py 200 2.722330 8 C py 259 -2.386410 10 C pz 102 2.034780 4 C px 507 -2.033828 19 H s 288 1.880306 11 C pz 171 -1.750013 7 C py Vector 80 Occ=0.000000D+00 E= 1.881487D-01 MO Center= 7.3D-01, 3.9D-02, 9.8D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.266334 7 C s 130 -7.383038 5 C s 133 5.176553 5 C pz 430 4.605198 16 N s 199 4.406088 8 C px 256 -3.766410 10 C s 101 -3.447369 4 C s 102 3.383465 4 C px 198 -3.322308 8 C s 285 -3.224346 11 C s Vector 81 Occ=0.000000D+00 E= 2.010912D-01 MO Center= 4.4D-01, 6.8D-01, 9.4D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 5.607758 5 C py 314 5.285915 12 N s 229 5.006431 9 C py 257 -4.534394 10 C px 287 4.169863 11 C py 343 -3.550756 13 O s 103 -3.424969 4 C py 537 3.360366 22 H s 228 3.295940 9 C px 199 -2.834878 8 C px Vector 82 Occ=0.000000D+00 E= 2.027895D-01 MO Center= 6.4D-02, -1.0D-01, 3.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.036945 2 N s 169 -6.096048 7 C s 103 3.918411 4 C py 14 -2.993970 1 O s 230 2.927228 9 C pz 287 -2.775726 11 C py 517 2.611452 20 H s 72 -2.536046 3 O s 102 2.501008 4 C px 258 2.353458 10 C py Vector 83 Occ=0.000000D+00 E= 2.073477D-01 MO Center= -3.6D-01, -3.6D-01, -2.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.498185 7 C s 132 -3.392237 5 C py 43 3.225079 2 N s 430 -3.198465 16 N s 527 -2.756616 21 H s 14 -2.680136 1 O s 200 2.622545 8 C py 287 -2.499609 11 C py 171 2.355272 7 C py 259 -2.294718 10 C pz Vector 84 Occ=0.000000D+00 E= 2.088458D-01 MO Center= -2.4D-01, -2.1D-01, -7.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.136214 7 C s 314 8.032603 12 N s 133 6.514085 5 C pz 257 -5.693454 10 C px 131 -4.609813 5 C px 130 -4.434920 5 C s 517 -3.234318 20 H s 43 3.209203 2 N s 372 -2.786983 14 O s 228 2.589773 9 C px Vector 85 Occ=0.000000D+00 E= 2.173586D-01 MO Center= 1.1D-01, -6.8D-01, -2.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.782349 7 C s 130 -7.111278 5 C s 199 5.470712 8 C px 287 5.358932 11 C py 537 4.922315 22 H s 430 4.216168 16 N s 133 4.175077 5 C pz 257 3.887915 10 C px 149 3.687428 6 H s 286 -3.375703 11 C px Vector 86 Occ=0.000000D+00 E= 2.206310D-01 MO Center= -8.2D-01, -7.7D-01, -6.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.825234 7 C s 286 -4.614033 11 C px 287 3.957941 11 C py 131 -3.789512 5 C px 149 -3.632833 6 H s 133 3.328462 5 C pz 537 3.228544 22 H s 430 3.186266 16 N s 527 -3.070369 21 H s 201 -3.048175 8 C pz Vector 87 Occ=0.000000D+00 E= 2.252125D-01 MO Center= -7.7D-01, 6.1D-01, -5.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.975539 7 C s 130 -11.414737 5 C s 131 6.360901 5 C px 172 5.903801 7 C pz 201 4.683322 8 C pz 133 4.357309 5 C pz 149 4.238500 6 H s 198 -4.250185 8 C s 101 -4.214353 4 C s 227 -3.885512 9 C s Vector 88 Occ=0.000000D+00 E= 2.287914D-01 MO Center= -1.3D-01, -4.0D-01, -4.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.951848 22 H s 287 5.592200 11 C py 286 -5.065737 11 C px 43 -4.915561 2 N s 131 -3.941264 5 C px 149 -3.665774 6 H s 430 -3.521989 16 N s 103 -3.442896 4 C py 507 3.219181 19 H s 257 3.115778 10 C px Vector 89 Occ=0.000000D+00 E= 2.355834D-01 MO Center= 1.8D-01, -3.8D-01, 3.6D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 8.634214 12 N s 169 -7.101981 7 C s 259 -6.555686 10 C pz 229 6.350811 9 C py 102 -5.364613 4 C px 257 -4.732479 10 C px 200 -4.318042 8 C py 372 -4.207526 14 O s 430 3.791006 16 N s 133 -3.478019 5 C pz Vector 90 Occ=0.000000D+00 E= 2.430819D-01 MO Center= 5.6D-01, -1.9D-01, 7.7D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 201 -6.735490 8 C pz 200 6.478041 8 C py 169 6.367370 7 C s 230 5.513788 9 C pz 133 4.703568 5 C pz 314 -4.131992 12 N s 372 3.747210 14 O s 229 -3.216241 9 C py 258 2.825272 10 C py 130 -2.570114 5 C s Vector 91 Occ=0.000000D+00 E= 2.450817D-01 MO Center= -5.3D-01, 5.2D-01, -1.1D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.748884 7 C s 430 -6.767131 16 N s 130 -6.615367 5 C s 200 6.240235 8 C py 133 6.126842 5 C pz 131 5.587254 5 C px 517 5.566432 20 H s 507 -5.364912 19 H s 488 4.884467 18 O s 170 -4.350326 7 C px Vector 92 Occ=0.000000D+00 E= 2.475648D-01 MO Center= 4.1D-01, 3.6D-01, -2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.068221 2 N s 131 -5.808358 5 C px 102 5.252186 4 C px 229 -4.817587 9 C py 430 4.829853 16 N s 103 4.560039 4 C py 314 4.545998 12 N s 287 -4.176960 11 C py 170 3.801609 7 C px 517 -3.684471 20 H s Vector 93 Occ=0.000000D+00 E= 2.517306D-01 MO Center= -7.6D-01, -3.2D-01, -1.1D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.687622 7 C s 527 7.057304 21 H s 130 -6.382401 5 C s 14 -5.624336 1 O s 133 5.310049 5 C pz 43 4.965440 2 N s 72 4.929470 3 O s 44 4.873365 2 N px 171 -4.796927 7 C py 104 4.691832 4 C pz Vector 94 Occ=0.000000D+00 E= 2.542903D-01 MO Center= 2.1D-01, 7.2D-01, -1.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 11.223649 16 N s 316 7.035410 12 N py 229 6.974880 9 C py 200 -6.842685 8 C py 258 -6.298922 10 C py 343 -6.240780 13 O s 199 6.058022 8 C px 287 5.986141 11 C py 131 -5.417665 5 C px 372 5.198625 14 O s Vector 95 Occ=0.000000D+00 E= 2.561393D-01 MO Center= -2.7D-01, -3.2D-01, 8.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.644772 7 C s 133 10.425556 5 C pz 257 10.190918 10 C px 199 8.358678 8 C px 228 -5.891443 9 C px 288 5.815956 11 C pz 130 -5.737063 5 C s 102 5.544097 4 C px 149 5.465535 6 H s 314 -5.349544 12 N s Vector 96 Occ=0.000000D+00 E= 2.612562D-01 MO Center= 5.0D-01, -2.3D-01, -1.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -8.010404 12 N s 169 7.882724 7 C s 228 5.367295 9 C px 488 5.343167 18 O s 537 5.058477 22 H s 133 4.671787 5 C pz 199 -4.679290 8 C px 431 4.588202 16 N px 200 4.278370 8 C py 430 -3.871932 16 N s Vector 97 Occ=0.000000D+00 E= 2.624831D-01 MO Center= -1.0D-01, 3.2D-01, -5.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 11.558095 12 N s 257 -10.482257 10 C px 228 9.070947 9 C px 131 8.464662 5 C px 459 -6.642357 17 O s 169 6.106725 7 C s 43 -5.754519 2 N s 133 5.701435 5 C pz 286 5.516484 11 C px 430 5.528219 16 N s Vector 98 Occ=0.000000D+00 E= 2.716322D-01 MO Center= -5.1D-01, -1.3D-01, -3.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.896949 7 C s 130 -11.469894 5 C s 133 7.654277 5 C pz 172 7.590827 7 C pz 103 -6.435744 4 C py 287 5.037975 11 C py 286 4.960675 11 C px 430 4.416660 16 N s 200 -4.363633 8 C py 198 -4.176800 8 C s Vector 99 Occ=0.000000D+00 E= 2.815546D-01 MO Center= -5.9D-01, 4.1D-01, -9.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 19.363533 16 N s 200 -11.848178 8 C py 199 9.298347 8 C px 103 -8.480419 4 C py 43 -7.598741 2 N s 169 7.381926 7 C s 459 -5.391542 17 O s 130 -4.959322 5 C s 132 4.252221 5 C py 14 3.871729 1 O s Vector 100 Occ=0.000000D+00 E= 2.850515D-01 MO Center= -4.9D-01, 6.0D-03, -5.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.315756 2 N s 169 -7.416157 7 C s 430 5.960454 16 N s 131 5.807442 5 C px 316 5.402152 12 N py 149 5.299896 6 H s 200 -4.937079 8 C py 314 4.796413 12 N s 343 -4.705177 13 O s 132 4.434918 5 C py Vector 101 Occ=0.000000D+00 E= 2.865752D-01 MO Center= -6.3D-01, -1.7D-01, -5.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 46.223756 7 C s 130 -22.549413 5 C s 133 22.134435 5 C pz 43 19.356294 2 N s 430 15.991327 16 N s 172 11.934601 7 C pz 199 10.839565 8 C px 102 10.470170 4 C px 256 -9.273991 10 C s 101 -9.114102 4 C s Vector 102 Occ=0.000000D+00 E= 2.944977D-01 MO Center= -8.6D-01, -1.1D+00, -5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.137353 2 N s 103 10.295788 4 C py 314 6.566252 12 N s 133 -6.187484 5 C pz 132 -6.083962 5 C py 104 5.725243 4 C pz 432 -5.497245 16 N py 459 5.514690 17 O s 169 -5.387224 7 C s 200 5.238328 8 C py Vector 103 Occ=0.000000D+00 E= 2.950939D-01 MO Center= -4.8D-01, -1.5D-02, -5.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.498506 2 N s 103 10.671880 4 C py 14 -5.352458 1 O s 104 5.306155 4 C pz 314 -4.772629 12 N s 133 -4.546610 5 C pz 430 -4.315689 16 N s 45 -3.906070 2 N py 527 3.922850 21 H s 259 3.745592 10 C pz Vector 104 Occ=0.000000D+00 E= 2.974782D-01 MO Center= 9.5D-01, -1.3D-01, 2.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 22.175221 10 C px 314 -21.934866 12 N s 102 13.917286 4 C px 43 12.929236 2 N s 169 12.069443 7 C s 286 -9.578497 11 C px 199 8.654384 8 C px 343 8.515924 13 O s 103 7.732528 4 C py 72 -7.282140 3 O s Vector 105 Occ=0.000000D+00 E= 2.998682D-01 MO Center= -3.3D-01, 5.9D-02, -6.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 9.629004 16 N s 257 8.495888 10 C px 133 7.730283 5 C pz 199 7.410742 8 C px 286 -6.337516 11 C px 229 6.126220 9 C py 102 6.090350 4 C px 169 5.469654 7 C s 314 -4.701326 12 N s 488 -4.452054 18 O s Vector 106 Occ=0.000000D+00 E= 3.037246D-01 MO Center= -2.9D-01, -7.4D-01, -4.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.562890 7 C s 133 16.066325 5 C pz 314 11.876766 12 N s 130 -11.272829 5 C s 44 -9.390628 2 N px 102 8.158318 4 C px 72 -7.924186 3 O s 200 7.927457 8 C py 14 7.117394 1 O s 430 -7.123374 16 N s Vector 107 Occ=0.000000D+00 E= 3.128432D-01 MO Center= 6.5D-01, -3.3D-02, 4.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.982044 12 N s 430 -13.478290 16 N s 257 -10.559213 10 C px 200 9.701898 8 C py 43 -8.834928 2 N s 199 -7.495574 8 C px 103 -5.837850 4 C py 229 -5.108994 9 C py 488 4.692624 18 O s 252 -4.563122 10 C s Vector 108 Occ=0.000000D+00 E= 3.180510D-01 MO Center= -6.2D-01, -9.0D-02, 1.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.190805 2 N s 102 9.678014 4 C px 286 -9.239945 11 C px 431 8.309376 16 N px 72 -8.196991 3 O s 132 8.181449 5 C py 44 -7.103744 2 N px 104 6.857191 4 C pz 316 -6.889117 12 N py 488 6.813644 18 O s Vector 109 Occ=0.000000D+00 E= 3.228393D-01 MO Center= 2.4D-01, -5.1D-01, -3.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.121609 16 N s 169 14.591368 7 C s 130 -7.918655 5 C s 199 7.290735 8 C px 200 -6.964088 8 C py 102 6.185822 4 C px 131 -6.213659 5 C px 133 5.666181 5 C pz 103 -5.301305 4 C py 172 4.041123 7 C pz Vector 110 Occ=0.000000D+00 E= 3.289008D-01 MO Center= -4.2D-01, 1.9D-01, -2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 10.711178 5 C py 200 -10.654000 8 C py 430 10.473893 16 N s 43 -7.382214 2 N s 103 -7.213103 4 C py 459 -7.189495 17 O s 14 4.670193 1 O s 432 4.488334 16 N py 171 -4.089577 7 C py 431 3.557917 16 N px Vector 111 Occ=0.000000D+00 E= 3.327418D-01 MO Center= -1.2D-01, -1.7D-01, -4.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.730487 7 C s 43 14.666832 2 N s 130 -11.684954 5 C s 133 10.125874 5 C pz 199 6.473834 8 C px 172 5.852765 7 C pz 102 5.368463 4 C px 256 -5.232917 10 C s 101 -4.991075 4 C s 285 -4.348091 11 C s Vector 112 Occ=0.000000D+00 E= 3.374825D-01 MO Center= -8.8D-03, 3.5D-01, -1.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.678652 7 C s 430 17.219228 16 N s 130 -13.238492 5 C s 199 12.340047 8 C px 133 11.929635 5 C pz 172 7.103052 7 C pz 256 -6.434018 10 C s 229 6.135858 9 C py 258 -6.098600 10 C py 200 -5.936436 8 C py Vector 113 Occ=0.000000D+00 E= 3.455596D-01 MO Center= -2.3D-01, 1.9D-01, -3.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.324438 16 N s 104 -4.072692 4 C pz 133 3.750818 5 C pz 194 -3.712366 8 C s 102 -3.474253 4 C px 201 -3.442002 8 C pz 200 -2.974380 8 C py 103 -2.921773 4 C py 314 2.908777 12 N s 169 2.699291 7 C s Vector 114 Occ=0.000000D+00 E= 3.544824D-01 MO Center= 1.9D-01, 4.1D-01, 1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.512918 7 C s 133 10.655197 5 C pz 43 10.342664 2 N s 228 8.606880 9 C px 130 -8.315865 5 C s 257 -6.962587 10 C px 431 5.245816 16 N px 200 4.650921 8 C py 316 -4.470060 12 N py 230 4.442334 9 C pz Vector 115 Occ=0.000000D+00 E= 3.561619D-01 MO Center= 3.5D-01, -9.7D-02, 7.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 8.132305 5 C pz 169 7.138190 7 C s 316 -6.602595 12 N py 430 -6.579864 16 N s 228 6.125602 9 C px 199 -4.848228 8 C px 258 4.783042 10 C py 372 -4.218868 14 O s 104 -4.172829 4 C pz 257 -3.990721 10 C px Vector 116 Occ=0.000000D+00 E= 3.566110D-01 MO Center= 6.7D-01, 3.4D-01, 2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 8.657719 12 N s 132 -7.129874 5 C py 430 6.855457 16 N s 43 -6.438424 2 N s 488 -5.833656 18 O s 372 -5.736698 14 O s 316 -5.057355 12 N py 431 -4.513039 16 N px 432 -4.048362 16 N py 229 3.821475 9 C py Vector 117 Occ=0.000000D+00 E= 3.665919D-01 MO Center= -3.7D-01, -1.1D-01, -1.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 19.495650 16 N s 169 9.183923 7 C s 132 -8.021043 5 C py 200 -7.120599 8 C py 199 6.716831 8 C px 201 6.704087 8 C pz 130 -6.290757 5 C s 171 6.153708 7 C py 287 5.875851 11 C py 44 5.734277 2 N px Vector 118 Occ=0.000000D+00 E= 3.696501D-01 MO Center= 1.0D-01, -3.1D-01, 4.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 -9.178784 11 C py 257 9.047549 10 C px 132 -6.618421 5 C py 199 6.612082 8 C px 431 -6.407808 16 N px 430 5.865178 16 N s 228 -5.656214 9 C px 488 -5.585162 18 O s 43 -5.511590 2 N s 131 5.066734 5 C px Vector 119 Occ=0.000000D+00 E= 3.764791D-01 MO Center= -7.5D-01, -1.1D-01, -2.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.621106 2 N s 103 8.755915 4 C py 130 -7.970511 5 C s 229 -7.388191 9 C py 430 7.324121 16 N s 132 -6.409371 5 C py 258 6.307248 10 C py 169 6.181338 7 C s 102 6.013217 4 C px 104 5.166752 4 C pz Vector 120 Occ=0.000000D+00 E= 3.776695D-01 MO Center= -1.6D-01, -2.5D-01, 3.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.703045 2 N s 314 10.012617 12 N s 132 9.213515 5 C py 44 -8.584880 2 N px 102 8.625579 4 C px 72 -7.465403 3 O s 200 -6.788715 8 C py 287 -4.740110 11 C py 45 4.536153 2 N py 229 4.546829 9 C py Vector 121 Occ=0.000000D+00 E= 3.815203D-01 MO Center= 4.5D-02, -1.4D-01, -5.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.409533 7 C s 430 -4.993324 16 N s 286 -4.585089 11 C px 102 4.232132 4 C px 259 3.969535 10 C pz 172 3.921218 7 C pz 130 -3.794249 5 C s 317 -3.492968 12 N pz 257 3.367265 10 C px 516 -3.354210 20 H s Vector 122 Occ=0.000000D+00 E= 3.896191D-01 MO Center= 3.4D-01, -3.1D-01, 2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -8.260075 7 C s 130 8.113096 5 C s 314 -7.241194 12 N s 430 -6.674193 16 N s 132 -6.480414 5 C py 44 5.674822 2 N px 256 5.574181 10 C s 287 -5.288280 11 C py 537 -5.028315 22 H s 227 4.914520 9 C s Vector 123 Occ=0.000000D+00 E= 3.935222D-01 MO Center= -5.8D-01, -1.3D-01, -3.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.185004 7 C s 131 -7.998188 5 C px 133 5.535387 5 C pz 149 -4.409622 6 H s 130 -3.771682 5 C s 102 3.707768 4 C px 165 3.311869 7 C s 200 3.164933 8 C py 132 -2.960305 5 C py 148 -2.921317 6 H s Vector 124 Occ=0.000000D+00 E= 3.990545D-01 MO Center= 2.1D-01, 8.9D-03, 2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.115524 7 C s 131 6.042495 5 C px 257 5.005767 10 C px 287 4.547099 11 C py 130 -4.234287 5 C s 430 -3.852278 16 N s 537 3.777440 22 H s 285 -3.612498 11 C s 133 3.387165 5 C pz 316 -3.331165 12 N py Vector 125 Occ=0.000000D+00 E= 4.052628D-01 MO Center= 4.0D-02, 1.1D-01, 4.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 9.193111 5 C py 229 7.020513 9 C py 287 6.861735 11 C py 316 6.537981 12 N py 200 -5.700558 8 C py 43 5.575704 2 N s 103 -5.160655 4 C py 258 -5.097254 10 C py 372 4.459328 14 O s 343 -4.102927 13 O s Vector 126 Occ=0.000000D+00 E= 4.079173D-01 MO Center= 9.2D-01, 4.0D-01, 4.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.179890 7 C s 133 8.208667 5 C pz 229 -7.184864 9 C py 259 -6.896293 10 C pz 102 6.604702 4 C px 200 6.535318 8 C py 130 -6.378414 5 C s 44 -6.192903 2 N px 230 5.491417 9 C pz 316 -5.276407 12 N py Vector 127 Occ=0.000000D+00 E= 4.112354D-01 MO Center= -4.0D-01, 3.1D-01, -2.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 4.604060 5 C px 314 3.874847 12 N s 201 -3.739887 8 C pz 488 -3.687127 18 O s 286 3.587478 11 C px 14 -3.513689 1 O s 171 -3.531088 7 C py 72 3.349961 3 O s 102 -3.339903 4 C px 257 -3.203179 10 C px Vector 128 Occ=0.000000D+00 E= 4.127566D-01 MO Center= -2.7D-01, -3.4D-01, -4.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.825498 7 C s 286 9.460077 11 C px 130 -6.074918 5 C s 431 -5.425720 16 N px 199 5.112687 8 C px 133 4.671638 5 C pz 257 -4.661922 10 C px 102 -4.542989 4 C px 103 -3.863156 4 C py 537 -3.450104 22 H s Vector 129 Occ=0.000000D+00 E= 4.156866D-01 MO Center= 3.3D-02, 1.2D+00, 4.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 9.860555 8 C px 228 -8.674019 9 C px 131 -7.945535 5 C px 257 7.561508 10 C px 286 -6.874123 11 C px 431 -6.682542 16 N px 169 -6.577465 7 C s 102 6.329781 4 C px 488 -6.250696 18 O s 104 5.688661 4 C pz Vector 130 Occ=0.000000D+00 E= 4.211565D-01 MO Center= -4.9D-01, -1.5D-01, -2.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 25.560662 7 C s 130 -11.782176 5 C s 286 8.244381 11 C px 430 8.258787 16 N s 131 7.690112 5 C px 172 7.211862 7 C pz 101 -5.464102 4 C s 256 -5.397044 10 C s 201 5.255285 8 C pz 259 -5.142137 10 C pz Vector 131 Occ=0.000000D+00 E= 4.319230D-01 MO Center= -4.3D-01, 1.2D+00, 1.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 11.286452 5 C pz 169 10.244793 7 C s 199 10.185443 8 C px 201 -9.923485 8 C pz 102 8.703563 4 C px 228 -7.759911 9 C px 257 7.282240 10 C px 230 6.436855 9 C pz 130 -6.277550 5 C s 286 -6.252771 11 C px Vector 132 Occ=0.000000D+00 E= 4.336187D-01 MO Center= -6.6D-02, 2.2D-01, -2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.212460 7 C s 132 9.048598 5 C py 432 5.817920 16 N py 433 5.216183 16 N pz 43 4.414448 2 N s 103 -4.072441 4 C py 459 -3.970131 17 O s 431 3.947045 16 N px 517 -3.798216 20 H s 228 3.765301 9 C px Vector 133 Occ=0.000000D+00 E= 4.367704D-01 MO Center= 9.2D-01, 5.2D-01, 5.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.591716 7 C s 200 11.710364 8 C py 228 7.910361 9 C px 132 -7.293543 5 C py 257 -7.044142 10 C px 316 -6.980992 12 N py 229 -6.830986 9 C py 432 -6.418328 16 N py 258 6.284795 10 C py 199 -6.211230 8 C px Vector 134 Occ=0.000000D+00 E= 4.377218D-01 MO Center= 6.0D-03, -1.8D-01, 8.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 7.608160 4 C pz 169 7.384943 7 C s 200 6.839410 8 C py 228 6.353571 9 C px 103 6.216921 4 C py 102 4.989420 4 C px 432 -4.921078 16 N py 132 -4.802703 5 C py 229 4.805400 9 C py 286 -4.800207 11 C px Vector 135 Occ=0.000000D+00 E= 4.404353D-01 MO Center= -7.1D-02, -1.1D-01, -2.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.235325 7 C s 102 14.570577 4 C px 130 -12.809702 5 C s 199 12.837066 8 C px 257 11.644761 10 C px 44 -9.963859 2 N px 259 9.611702 10 C pz 230 -9.532002 9 C pz 201 8.481636 8 C pz 430 8.443141 16 N s Vector 136 Occ=0.000000D+00 E= 4.432381D-01 MO Center= -2.5D-01, 9.1D-01, 7.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 9.128684 23 H s 257 6.382117 10 C px 286 -5.857787 11 C px 401 -5.750739 15 O s 316 -5.719901 12 N py 131 -5.687377 5 C px 430 -5.708809 16 N s 199 5.065138 8 C px 228 -5.030577 9 C px 102 4.960271 4 C px Vector 137 Occ=0.000000D+00 E= 4.461911D-01 MO Center= 5.0D-01, -2.0D-01, 2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 9.557354 10 C px 287 -8.278024 11 C py 315 -7.190048 12 N px 200 -6.324040 8 C py 103 6.103127 4 C py 169 -5.238016 7 C s 314 4.741035 12 N s 130 4.663660 5 C s 401 4.619339 15 O s 228 -3.988131 9 C px Vector 138 Occ=0.000000D+00 E= 4.517241D-01 MO Center= 8.1D-01, 1.1D-02, -1.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.646428 7 C s 286 10.141811 11 C px 130 -9.311249 5 C s 257 -8.607233 10 C px 133 7.383021 5 C pz 287 7.038749 11 C py 316 7.053694 12 N py 104 6.598357 4 C pz 43 6.449142 2 N s 103 -5.788593 4 C py Vector 139 Occ=0.000000D+00 E= 4.563883D-01 MO Center= -2.5D-03, -8.9D-01, -8.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 8.511834 2 N py 103 -8.519525 4 C py 287 7.735977 11 C py 169 -7.472818 7 C s 132 6.885659 5 C py 14 5.602890 1 O s 430 -5.201776 16 N s 315 -4.764473 12 N px 252 -3.810324 10 C s 258 -3.808677 10 C py Vector 140 Occ=0.000000D+00 E= 4.607498D-01 MO Center= 2.8D-01, -4.3D-01, 1.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 8.108236 15 O s 258 -6.870700 10 C py 200 -6.496065 8 C py 229 5.684690 9 C py 546 -4.078196 23 H s 431 -3.712814 16 N px 132 3.581562 5 C py 257 3.535619 10 C px 287 3.535688 11 C py 516 -3.424996 20 H s Vector 141 Occ=0.000000D+00 E= 4.649595D-01 MO Center= -1.5D-01, 6.9D-02, 2.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 16.831589 5 C py 200 -8.034209 8 C py 432 7.471608 16 N py 104 6.351060 4 C pz 228 5.994078 9 C px 45 5.844136 2 N py 46 -5.343768 2 N pz 401 5.265827 15 O s 546 -5.108377 23 H s 288 -4.545983 11 C pz Vector 142 Occ=0.000000D+00 E= 4.703622D-01 MO Center= 4.1D-01, -7.0D-01, 3.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 8.235797 4 C px 97 7.972844 4 C s 44 -7.242088 2 N px 343 6.581874 13 O s 401 -6.407426 15 O s 286 -5.912585 11 C px 287 -5.548963 11 C py 315 -5.479129 12 N px 258 5.360829 10 C py 72 -5.249552 3 O s Vector 143 Occ=0.000000D+00 E= 4.759779D-01 MO Center= -4.0D-01, -2.4D-01, -3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.217605 7 C s 430 10.638866 16 N s 130 -10.136095 5 C s 43 9.585428 2 N s 14 -8.822673 1 O s 44 8.648653 2 N px 228 7.839922 9 C px 287 7.714890 11 C py 133 7.562526 5 C pz 257 -7.034063 10 C px Vector 144 Occ=0.000000D+00 E= 4.839493D-01 MO Center= 4.1D-01, 8.4D-01, 2.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 11.601020 8 C py 199 -9.303677 8 C px 432 -8.595514 16 N py 316 -8.396945 12 N py 194 -7.352409 8 C s 228 7.036756 9 C px 229 -6.813077 9 C py 372 -6.709219 14 O s 258 5.992755 10 C py 431 5.806839 16 N px Vector 145 Occ=0.000000D+00 E= 4.937794D-01 MO Center= 6.6D-01, 2.6D-01, 1.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 10.321876 4 C px 229 -9.783102 9 C py 258 9.705785 10 C py 286 -9.493161 11 C px 287 -8.790075 11 C py 430 8.819979 16 N s 316 -8.652691 12 N py 132 -8.590449 5 C py 401 8.438836 15 O s 130 -6.989627 5 C s Vector 146 Occ=0.000000D+00 E= 4.995129D-01 MO Center= -1.5D-01, -1.6D-01, -5.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.841826 7 C s 314 11.585502 12 N s 130 -10.712247 5 C s 43 9.568800 2 N s 133 8.382755 5 C pz 228 7.574937 9 C px 257 -7.608662 10 C px 430 6.817643 16 N s 459 -6.323653 17 O s 372 -5.900647 14 O s Vector 147 Occ=0.000000D+00 E= 5.064097D-01 MO Center= 4.3D-02, -9.1D-01, -1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.969865 2 N s 314 15.528194 12 N s 257 -11.823007 10 C px 72 -9.837815 3 O s 132 9.173128 5 C py 229 7.998351 9 C py 343 -7.446549 13 O s 14 -7.393764 1 O s 287 6.996661 11 C py 315 6.801960 12 N px Vector 148 Occ=0.000000D+00 E= 5.150934D-01 MO Center= 6.2D-01, 4.0D-01, 3.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 26.120179 12 N s 169 16.990641 7 C s 430 -11.924591 16 N s 200 10.743662 8 C py 133 10.319230 5 C pz 343 -10.094451 13 O s 130 -9.906146 5 C s 257 -9.353083 10 C px 372 -8.751151 14 O s 432 -6.858451 16 N py Vector 149 Occ=0.000000D+00 E= 5.202807D-01 MO Center= 3.6D-01, -6.9D-01, 1.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.398450 7 C s 43 -13.101158 2 N s 314 9.939527 12 N s 72 8.852141 3 O s 372 -7.056539 14 O s 130 -6.393854 5 C s 257 -5.874452 10 C px 133 5.841765 5 C pz 316 -5.667703 12 N py 14 5.359219 1 O s Vector 150 Occ=0.000000D+00 E= 5.269913D-01 MO Center= -5.2D-01, -1.6D-01, 7.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.391308 7 C s 200 -15.342865 8 C py 199 12.725666 8 C px 430 12.141491 16 N s 133 10.216321 5 C pz 257 9.453368 10 C px 432 9.024880 16 N py 287 -8.123254 11 C py 431 -7.994184 16 N px 228 -7.305328 9 C px Vector 151 Occ=0.000000D+00 E= 5.368953D-01 MO Center= -7.9D-01, 6.4D-01, -1.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 19.341670 16 N s 43 -13.665965 2 N s 488 -9.538758 18 O s 132 -8.592728 5 C py 14 7.540791 1 O s 459 -7.443380 17 O s 126 5.616976 5 C s 431 -5.446134 16 N px 286 -4.412559 11 C px 169 -4.128084 7 C s Vector 152 Occ=0.000000D+00 E= 5.450672D-01 MO Center= -2.4D-01, -1.9D-01, -1.8D-04, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 23.677261 2 N s 430 -17.871554 16 N s 169 15.988517 7 C s 314 -15.453075 12 N s 103 13.698352 4 C py 257 12.181550 10 C px 102 11.760490 4 C px 401 11.468774 15 O s 372 11.306664 14 O s 14 -10.345076 1 O s Vector 153 Occ=0.000000D+00 E= 5.595856D-01 MO Center= 3.6D-01, 2.7D-01, 1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 21.392905 12 N s 257 -14.604145 10 C px 169 -14.147542 7 C s 126 12.306013 5 C s 343 -11.206671 13 O s 133 -8.328723 5 C pz 252 -7.912769 10 C s 102 -7.628139 4 C px 199 -7.399969 8 C px 430 -7.212023 16 N s Vector 154 Occ=0.000000D+00 E= 5.692839D-01 MO Center= -4.8D-01, 3.3D-01, -6.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 22.663662 16 N s 488 -15.435955 18 O s 281 -10.985812 11 C s 314 10.658552 12 N s 200 -10.131857 8 C py 229 7.954985 9 C py 169 -7.565411 7 C s 258 -7.431554 10 C py 257 -6.891846 10 C px 401 -6.345080 15 O s Vector 155 Occ=0.000000D+00 E= 5.783910D-01 MO Center= -2.2D-01, -2.1D-01, -6.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.663233 2 N s 430 14.628701 16 N s 72 -13.531654 3 O s 169 12.333827 7 C s 102 11.118707 4 C px 130 -10.379814 5 C s 199 9.641849 8 C px 372 9.291205 14 O s 44 -8.920897 2 N px 257 8.607216 10 C px Vector 156 Occ=0.000000D+00 E= 5.802169D-01 MO Center= -3.3D-02, -4.8D-01, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 25.480379 2 N s 103 12.754324 4 C py 488 12.118477 18 O s 72 -11.463693 3 O s 430 -10.061760 16 N s 281 -7.766678 11 C s 431 7.547926 16 N px 102 7.285895 4 C px 14 -6.098132 1 O s 200 5.976066 8 C py Vector 157 Occ=0.000000D+00 E= 5.883325D-01 MO Center= 2.0D-01, 1.8D-01, -1.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 32.578383 16 N s 169 16.609395 7 C s 200 -14.368641 8 C py 199 14.042577 8 C px 343 13.963606 13 O s 459 -12.265872 17 O s 72 10.265091 3 O s 257 9.901329 10 C px 316 -9.686416 12 N py 488 -9.489837 18 O s Vector 158 Occ=0.000000D+00 E= 5.977513D-01 MO Center= -9.0D-01, 5.0D-02, -6.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.530301 7 C s 459 -20.495348 17 O s 133 16.357577 5 C pz 14 -13.445746 1 O s 431 13.166141 16 N px 488 12.162945 18 O s 432 10.437088 16 N py 257 -10.308894 10 C px 228 10.083831 9 C px 430 10.107721 16 N s Vector 159 Occ=0.000000D+00 E= 6.027091D-01 MO Center= -4.2D-01, -1.4D-01, -1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 11.357788 12 N s 343 -8.476382 13 O s 430 8.128502 16 N s 126 -8.083743 5 C s 488 -7.292670 18 O s 43 6.564552 2 N s 257 -6.490765 10 C px 72 -6.104620 3 O s 223 -5.613585 9 C s 169 -5.003566 7 C s Vector 160 Occ=0.000000D+00 E= 6.073159D-01 MO Center= 5.5D-01, -1.6D-01, 1.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.281425 7 C s 343 15.933029 13 O s 126 13.218040 5 C s 316 -12.856522 12 N py 43 12.347097 2 N s 430 11.789089 16 N s 372 -10.463091 14 O s 130 -9.519026 5 C s 257 9.446005 10 C px 488 -9.425722 18 O s Vector 161 Occ=0.000000D+00 E= 6.134422D-01 MO Center= 1.6D-01, -1.2D-02, -2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 22.868703 16 N s 316 16.102237 12 N py 343 -14.932061 13 O s 169 14.690083 7 C s 372 14.696819 14 O s 44 12.053726 2 N px 286 11.705236 11 C px 459 -11.668798 17 O s 72 10.405936 3 O s 199 9.276348 8 C px Vector 162 Occ=0.000000D+00 E= 6.186216D-01 MO Center= -4.9D-02, -3.2D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 13.496399 5 C py 459 -13.173596 17 O s 14 12.524943 1 O s 200 -11.873043 8 C py 430 11.699363 16 N s 372 10.991492 14 O s 314 -9.777689 12 N s 194 -9.471086 8 C s 281 9.203715 11 C s 44 -8.275155 2 N px Vector 163 Occ=0.000000D+00 E= 6.380403D-01 MO Center= -1.2D-01, -9.0D-02, -2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.540783 7 C s 43 8.432456 2 N s 488 -8.187925 18 O s 257 6.135796 10 C px 430 6.013301 16 N s 165 5.833043 7 C s 431 -5.764159 16 N px 223 5.716251 9 C s 199 5.626824 8 C px 126 -5.434120 5 C s Vector 164 Occ=0.000000D+00 E= 6.404290D-01 MO Center= -7.3D-01, -1.3D+00, -5.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 20.727930 1 O s 72 -19.102658 3 O s 44 -18.206875 2 N px 45 9.395675 2 N py 132 8.220711 5 C py 46 -7.411695 2 N pz 286 -7.335316 11 C px 223 -5.577248 9 C s 316 -5.605108 12 N py 102 5.542609 4 C px Vector 165 Occ=0.000000D+00 E= 6.443004D-01 MO Center= -5.5D-02, 5.5D-01, 9.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 21.090909 17 O s 488 -20.150634 18 O s 431 -16.143860 16 N px 372 11.987391 14 O s 432 -11.271767 16 N py 132 -10.606739 5 C py 228 -10.018875 9 C px 316 9.637486 12 N py 343 -9.568053 13 O s 433 -9.457331 16 N pz Vector 166 Occ=0.000000D+00 E= 6.534642D-01 MO Center= 7.8D-02, -3.5D-01, -4.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.236488 7 C s 133 10.920861 5 C pz 252 -9.370910 10 C s 72 -9.097910 3 O s 130 -9.061314 5 C s 44 -8.757310 2 N px 14 8.063625 1 O s 102 8.038175 4 C px 126 7.703986 5 C s 131 -6.977119 5 C px Vector 167 Occ=0.000000D+00 E= 6.622427D-01 MO Center= -7.7D-01, -1.8D-02, -1.3D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 10.864889 17 O s 430 -9.358204 16 N s 194 8.163406 8 C s 431 -7.405535 16 N px 169 7.296367 7 C s 200 7.039505 8 C py 488 -6.031811 18 O s 252 -5.654020 10 C s 132 -5.455908 5 C py 44 4.688521 2 N px Vector 168 Occ=0.000000D+00 E= 6.675994D-01 MO Center= -1.1D+00, -6.1D-01, -5.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.590867 2 N s 97 -13.902891 4 C s 103 8.896440 4 C py 14 -8.591360 1 O s 314 -5.472133 12 N s 165 -5.078445 7 C s 93 4.520763 4 C s 488 -4.058371 18 O s 257 4.005673 10 C px 430 3.819929 16 N s Vector 169 Occ=0.000000D+00 E= 6.738602D-01 MO Center= -8.9D-01, 8.8D-01, -8.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.607423 9 C s 459 -8.517601 17 O s 194 -8.294818 8 C s 169 -8.154568 7 C s 165 -7.863645 7 C s 430 7.419882 16 N s 431 6.121214 16 N px 488 5.825787 18 O s 133 -5.328704 5 C pz 401 -5.262568 15 O s Vector 170 Occ=0.000000D+00 E= 6.774796D-01 MO Center= -5.2D-01, -3.9D-01, -1.6D+00, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.917864 7 C s 133 9.251529 5 C pz 130 -8.343920 5 C s 165 6.776434 7 C s 314 6.169678 12 N s 199 5.654581 8 C px 97 4.493731 4 C s 252 -4.448076 10 C s 430 4.053041 16 N s 172 4.008949 7 C pz Vector 171 Occ=0.000000D+00 E= 6.839705D-01 MO Center= -3.6D-01, 2.6D-01, -6.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.453250 3 O s 44 8.298045 2 N px 431 -7.789633 16 N px 252 -7.612109 10 C s 314 7.306961 12 N s 488 -7.252905 18 O s 14 -6.750791 1 O s 316 6.570867 12 N py 343 -6.387276 13 O s 132 -5.758490 5 C py Vector 172 Occ=0.000000D+00 E= 6.892173D-01 MO Center= -1.4D-01, 1.0D-01, -3.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.208541 16 N s 169 10.785430 7 C s 194 -7.903049 8 C s 199 7.097943 8 C px 130 -6.779614 5 C s 133 6.484879 5 C pz 488 -6.360439 18 O s 126 6.228274 5 C s 131 -6.249457 5 C px 286 6.095310 11 C px Vector 173 Occ=0.000000D+00 E= 6.964832D-01 MO Center= -4.7D-01, 7.5D-01, -7.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.453710 7 C s 72 -9.246331 3 O s 130 -8.760154 5 C s 102 8.598694 4 C px 44 -8.406735 2 N px 223 7.743663 9 C s 132 -7.607103 5 C py 431 -7.504884 16 N px 314 6.964093 12 N s 488 -6.953285 18 O s Vector 174 Occ=0.000000D+00 E= 7.131159D-01 MO Center= -5.0D-02, 8.3D-01, 1.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.161109 8 C s 432 5.837410 16 N py 546 -5.591747 23 H s 132 5.248228 5 C py 165 -4.745232 7 C s 126 4.566973 5 C s 43 -4.209734 2 N s 200 -4.122970 8 C py 103 -4.017943 4 C py 229 3.930099 9 C py Vector 175 Occ=0.000000D+00 E= 7.220802D-01 MO Center= 6.0D-02, -1.9D-01, -4.2D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 11.217854 12 N s 126 10.224316 5 C s 257 -10.023423 10 C px 252 -9.815202 10 C s 169 -8.443124 7 C s 102 -7.228038 4 C px 199 -6.919192 8 C px 223 6.581364 9 C s 44 6.164515 2 N px 228 5.949686 9 C px Vector 176 Occ=0.000000D+00 E= 7.295546D-01 MO Center= -1.0D-01, -2.9D-01, -3.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.915382 7 C s 97 10.021793 4 C s 126 -10.044857 5 C s 130 -8.814238 5 C s 133 7.114000 5 C pz 165 6.721746 7 C s 102 5.824893 4 C px 43 -5.439204 2 N s 148 4.165340 6 H s 546 4.002755 23 H s Vector 177 Occ=0.000000D+00 E= 7.361931D-01 MO Center= -4.0D-01, 7.7D-02, -1.1D+00, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 32.007359 7 C s 130 -13.336424 5 C s 165 10.178650 7 C s 133 10.111138 5 C pz 430 8.929176 16 N s 172 7.332718 7 C pz 198 -6.419911 8 C s 459 -6.214271 17 O s 516 -5.998878 20 H s 256 -5.549811 10 C s Vector 178 Occ=0.000000D+00 E= 7.386980D-01 MO Center= 3.6D-01, -3.1D-02, 2.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 14.351422 12 N s 546 7.169494 23 H s 169 6.879200 7 C s 252 -6.457187 10 C s 43 6.268831 2 N s 126 5.730924 5 C s 281 4.825762 11 C s 72 -4.772436 3 O s 401 -4.407912 15 O s 257 -4.244707 10 C px Vector 179 Occ=0.000000D+00 E= 7.447933D-01 MO Center= -2.0D-01, 2.6D-01, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.120136 5 C s 252 9.887814 10 C s 546 -8.192491 23 H s 131 -7.504900 5 C px 281 -7.345074 11 C s 194 -5.962282 8 C s 148 -4.747384 6 H s 343 4.364934 13 O s 286 -4.308885 11 C px 316 -3.746714 12 N py Vector 180 Occ=0.000000D+00 E= 7.591069D-01 MO Center= -7.2D-02, 5.3D-01, -2.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 9.960062 8 C py 546 8.725350 23 H s 223 7.853777 9 C s 401 -7.844010 15 O s 169 7.334674 7 C s 130 -5.215916 5 C s 133 4.851667 5 C pz 194 4.776889 8 C s 314 -4.528080 12 N s 132 -4.440286 5 C py Vector 181 Occ=0.000000D+00 E= 7.703582D-01 MO Center= -1.2D+00, -1.8D-01, -1.7D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.622780 7 C s 165 11.806763 7 C s 130 -10.512806 5 C s 131 9.295343 5 C px 286 6.602112 11 C px 516 -5.847983 20 H s 506 -5.454306 19 H s 172 5.300628 7 C pz 526 -4.674243 21 H s 126 -4.625956 5 C s Vector 182 Occ=0.000000D+00 E= 7.784757D-01 MO Center= 8.8D-02, -6.5D-01, -6.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.969270 7 C s 130 -11.793104 5 C s 43 10.009303 2 N s 430 8.771647 16 N s 546 -8.596297 23 H s 287 -8.383299 11 C py 133 8.317677 5 C pz 536 -6.813134 22 H s 102 6.674787 4 C px 199 6.323114 8 C px Vector 183 Occ=0.000000D+00 E= 8.007240D-01 MO Center= 1.5D-01, -1.6D-01, 4.2D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.778024 9 C s 126 6.223161 5 C s 281 6.118435 11 C s 252 -5.833444 10 C s 401 -4.912212 15 O s 148 -4.878190 6 H s 130 4.839181 5 C s 224 4.701240 9 C px 430 -4.497616 16 N s 287 -3.949080 11 C py Vector 184 Occ=0.000000D+00 E= 8.074253D-01 MO Center= 4.3D-01, -3.1D-01, -3.7D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.545669 7 C s 130 -14.573205 5 C s 133 11.474895 5 C pz 102 10.475941 4 C px 43 9.762041 2 N s 199 9.126446 8 C px 546 6.370005 23 H s 131 -6.254060 5 C px 72 -6.033101 3 O s 430 5.628990 16 N s Vector 185 Occ=0.000000D+00 E= 8.094833D-01 MO Center= -1.6D-01, -3.1D-01, -1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.413515 2 N s 97 -15.183211 4 C s 430 -14.826147 16 N s 194 12.776761 8 C s 252 11.763359 10 C s 223 -10.322897 9 C s 314 -8.396266 12 N s 488 6.362561 18 O s 72 -4.830687 3 O s 401 4.850193 15 O s Vector 186 Occ=0.000000D+00 E= 8.286204D-01 MO Center= -1.9D-01, 4.5D-02, -1.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.071135 7 C s 430 17.176673 16 N s 130 -11.981295 5 C s 165 8.976429 7 C s 102 6.816209 4 C px 133 6.462176 5 C pz 199 6.364877 8 C px 194 -5.916699 8 C s 198 -4.527264 8 C s 101 -4.194848 4 C s Vector 187 Occ=0.000000D+00 E= 8.318732D-01 MO Center= 3.1D-01, 1.1D-01, -1.2D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.925216 9 C s 165 9.841582 7 C s 194 -8.479039 8 C s 310 -7.385931 12 N s 97 -7.045628 4 C s 257 6.233921 10 C px 199 5.030426 8 C px 200 -5.011351 8 C py 228 -4.556991 9 C px 126 -4.484940 5 C s Vector 188 Occ=0.000000D+00 E= 8.442330D-01 MO Center= 7.7D-01, -5.7D-02, 4.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 14.064992 10 C s 314 -10.119172 12 N s 546 6.575381 23 H s 223 -6.280674 9 C s 132 -4.892543 5 C py 310 4.668474 12 N s 43 -4.637142 2 N s 98 -4.038584 4 C px 254 -3.992391 10 C py 128 3.960221 5 C py Vector 189 Occ=0.000000D+00 E= 8.478845D-01 MO Center= -4.5D-02, -3.3D-01, -5.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.030735 7 C s 43 11.837703 2 N s 130 -11.449538 5 C s 165 10.352536 7 C s 252 -9.369276 10 C s 223 8.020305 9 C s 97 -6.864312 4 C s 133 6.482810 5 C pz 287 5.941522 11 C py 102 5.645163 4 C px Vector 190 Occ=0.000000D+00 E= 8.671062D-01 MO Center= 1.4D-01, 8.1D-01, 1.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 8.028181 23 H s 223 -7.078768 9 C s 401 -6.377982 15 O s 165 5.756971 7 C s 314 5.115319 12 N s 430 5.036644 16 N s 169 4.776306 7 C s 257 -4.172212 10 C px 194 -4.091302 8 C s 130 -3.901377 5 C s Vector 191 Occ=0.000000D+00 E= 8.737318D-01 MO Center= 3.7D-01, -3.3D-01, 4.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -12.196121 9 C s 194 12.040154 8 C s 39 6.588869 2 N s 97 -6.233904 4 C s 546 -5.305689 23 H s 488 5.167996 18 O s 310 -4.836296 12 N s 281 4.380549 11 C s 430 -4.137972 16 N s 224 4.106730 9 C px Vector 192 Occ=0.000000D+00 E= 8.821969D-01 MO Center= -3.0D-01, -3.6D-01, -1.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.264170 4 C s 126 -10.526413 5 C s 169 9.845508 7 C s 165 8.196118 7 C s 223 -7.565854 9 C s 43 -7.145234 2 N s 133 5.941941 5 C pz 194 5.406241 8 C s 254 4.122859 10 C py 14 4.032234 1 O s Vector 193 Occ=0.000000D+00 E= 8.873827D-01 MO Center= -7.6D-01, 4.5D-01, -5.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 10.444468 5 C s 43 -8.909845 2 N s 169 -8.449116 7 C s 430 -8.090123 16 N s 165 -8.025886 7 C s 426 7.918861 16 N s 252 -6.535097 10 C s 102 -6.257708 4 C px 126 5.901565 5 C s 199 -5.371768 8 C px Vector 194 Occ=0.000000D+00 E= 8.952142D-01 MO Center= 2.1D-01, -6.3D-01, 3.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 17.179630 11 C s 97 -10.905353 4 C s 98 -8.073706 4 C px 194 -5.572668 8 C s 126 5.349676 5 C s 282 -5.345768 11 C px 546 5.145769 23 H s 128 4.728237 5 C py 165 -4.656526 7 C s 372 4.202741 14 O s Vector 195 Occ=0.000000D+00 E= 9.059494D-01 MO Center= -5.3D-01, 3.2D-01, -2.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.318770 11 C s 97 -7.050679 4 C s 426 -6.353977 16 N s 254 6.047199 10 C py 195 -5.998764 8 C px 165 -5.570021 7 C s 224 -5.445920 9 C px 132 4.864227 5 C py 128 -4.587571 5 C py 45 4.108033 2 N py Vector 196 Occ=0.000000D+00 E= 9.114176D-01 MO Center= 2.0D-01, 6.8D-01, 1.9D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 6.084974 9 C px 546 -5.798331 23 H s 98 -5.025056 4 C px 199 -4.839849 8 C px 254 -4.808204 10 C py 128 4.372527 5 C py 126 -4.222012 5 C s 197 4.057950 8 C pz 195 3.971268 8 C px 401 3.926951 15 O s Vector 197 Occ=0.000000D+00 E= 9.204372D-01 MO Center= 3.8D-01, -2.1D-01, 3.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 19.088541 11 C s 252 -13.769338 10 C s 97 -9.651486 4 C s 165 7.814634 7 C s 430 -7.400496 16 N s 401 6.972016 15 O s 546 -6.536404 23 H s 98 -5.592991 4 C px 169 -5.526846 7 C s 43 -5.483196 2 N s Vector 198 Occ=0.000000D+00 E= 9.321612D-01 MO Center= -5.3D-01, 5.0D-01, -5.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 11.004261 7 C s 194 -10.239909 8 C s 223 7.952312 9 C s 401 -7.324127 15 O s 169 -7.279524 7 C s 546 7.047151 23 H s 459 -5.230447 17 O s 132 4.553578 5 C py 129 4.389410 5 C pz 98 4.216403 4 C px Vector 199 Occ=0.000000D+00 E= 9.601255D-01 MO Center= -2.0D-01, -2.2D-01, 9.0D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.963067 2 N s 426 6.795860 16 N s 252 5.580189 10 C s 43 4.882243 2 N s 225 4.893967 9 C py 401 -4.596884 15 O s 99 4.180177 4 C py 169 3.736146 7 C s 200 3.717985 8 C py 196 -3.622064 8 C py Vector 200 Occ=0.000000D+00 E= 9.686841D-01 MO Center= -9.8D-02, -4.4D-01, -3.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.643882 7 C s 133 9.059376 5 C pz 39 6.854929 2 N s 310 6.559688 12 N s 130 -6.269795 5 C s 281 -5.795094 11 C s 43 4.630493 2 N s 253 -4.484113 10 C px 199 4.368784 8 C px 99 4.194222 4 C py Vector 201 Occ=0.000000D+00 E= 9.785934D-01 MO Center= 3.0D-01, 4.2D-02, -2.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 9.663464 12 N s 281 -7.390720 11 C s 253 -6.324572 10 C px 199 -4.474702 8 C px 430 -4.229815 16 N s 401 3.716734 15 O s 311 -3.687456 12 N px 223 -3.527479 9 C s 196 3.426164 8 C py 228 3.158462 9 C px Vector 202 Occ=0.000000D+00 E= 9.877487D-01 MO Center= 1.3D+00, -5.0D-01, 3.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.865439 7 C s 102 4.760369 4 C px 316 -4.506095 12 N py 133 4.384086 5 C pz 223 -4.001796 9 C s 258 3.747001 10 C py 281 -3.677020 11 C s 103 3.593625 4 C py 287 -3.532061 11 C py 252 3.402038 10 C s Vector 203 Occ=0.000000D+00 E= 9.942195D-01 MO Center= -1.2D+00, -2.8D-03, -2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 6.486988 8 C py 201 -4.760002 8 C pz 104 4.488947 4 C pz 310 4.147057 12 N s 132 -3.725983 5 C py 432 -3.398686 16 N py 165 2.715864 7 C s 257 -2.718800 10 C px 433 2.679882 16 N pz 229 -2.503015 9 C py Vector 204 Occ=0.000000D+00 E= 1.007466D+00 MO Center= -6.0D-01, 3.4D-01, -5.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.725341 9 C s 97 3.747499 4 C s 401 -3.714717 15 O s 281 -3.620909 11 C s 310 -3.599325 12 N s 252 3.506444 10 C s 254 -3.429376 10 C py 225 2.677321 9 C py 169 -2.178516 7 C s 287 2.024797 11 C py Vector 205 Occ=0.000000D+00 E= 1.017390D+00 MO Center= -3.3D-01, -1.5D-01, -7.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.114825 11 C s 426 -6.625440 16 N s 43 6.401407 2 N s 194 5.487858 8 C s 314 -5.354679 12 N s 430 -5.237963 16 N s 401 5.144102 15 O s 196 4.400193 8 C py 546 -4.297609 23 H s 98 -4.159625 4 C px Vector 206 Occ=0.000000D+00 E= 1.040015D+00 MO Center= 1.3D-01, -3.4D-01, 8.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.500505 5 C s 223 -8.772888 9 C s 252 5.491232 10 C s 39 5.050837 2 N s 43 -4.369962 2 N s 430 4.205453 16 N s 132 -3.845614 5 C py 194 -3.818716 8 C s 97 -3.745405 4 C s 254 3.664527 10 C py Vector 207 Occ=0.000000D+00 E= 1.050955D+00 MO Center= 1.3D+00, 5.0D-02, 3.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.212407 5 C s 43 7.135634 2 N s 225 -6.772754 9 C py 310 -6.507773 12 N s 314 5.859435 12 N s 253 5.258713 10 C px 254 -5.219629 10 C py 224 4.721195 9 C px 195 4.611335 8 C px 372 -4.292438 14 O s Vector 208 Occ=0.000000D+00 E= 1.053363D+00 MO Center= -6.4D-01, -6.7D-01, -5.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.446074 5 C s 43 7.608775 2 N s 223 -6.934774 9 C s 39 -5.667585 2 N s 99 -4.826736 4 C py 14 -4.249415 1 O s 281 -3.993415 11 C s 310 3.379357 12 N s 97 3.210796 4 C s 430 -3.215006 16 N s Vector 209 Occ=0.000000D+00 E= 1.055400D+00 MO Center= -4.5D-01, 8.1D-01, 3.5D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.870390 5 C s 430 11.137085 16 N s 252 -9.577257 10 C s 194 -6.607510 8 C s 225 -6.250859 9 C py 97 -5.674171 4 C s 228 5.273320 9 C px 459 -5.202556 17 O s 223 4.933582 9 C s 196 4.229200 8 C py Vector 210 Occ=0.000000D+00 E= 1.065371D+00 MO Center= 6.3D-01, -3.9D-02, 2.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -8.223358 11 C s 254 -8.002535 10 C py 194 7.726770 8 C s 314 5.625351 12 N s 224 5.143759 9 C px 282 -3.493268 11 C px 165 -3.416030 7 C s 99 2.879076 4 C py 252 2.827212 10 C s 368 2.702704 14 O s Vector 211 Occ=0.000000D+00 E= 1.080773D+00 MO Center= -1.5D-02, 2.0D-01, -3.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.832199 7 C s 223 -8.269828 9 C s 97 7.382290 4 C s 165 6.852667 7 C s 194 6.753449 8 C s 426 -6.625952 16 N s 252 6.555864 10 C s 126 -6.193622 5 C s 430 5.644173 16 N s 39 -5.130441 2 N s Vector 212 Occ=0.000000D+00 E= 1.104043D+00 MO Center= 1.7D-01, 7.2D-01, 4.6D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 14.711884 8 C s 126 13.371738 5 C s 426 -10.755884 16 N s 224 9.873510 9 C px 196 7.430765 8 C py 281 -7.155945 11 C s 169 -7.079413 7 C s 165 -6.522043 7 C s 310 6.024138 12 N s 223 -5.818088 9 C s Vector 213 Occ=0.000000D+00 E= 1.114939D+00 MO Center= 1.5D-01, -3.7D-01, -7.6D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.260021 11 C s 97 -9.145456 4 C s 39 6.829256 2 N s 194 -5.835843 8 C s 252 -5.101220 10 C s 253 4.837954 10 C px 310 -4.617651 12 N s 430 -4.208151 16 N s 99 4.086046 4 C py 165 3.896770 7 C s Vector 214 Occ=0.000000D+00 E= 1.128557D+00 MO Center= 1.7D-01, -6.8D-02, -4.2D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.323877 5 C s 43 -8.586034 2 N s 194 -7.797970 8 C s 99 -5.876230 4 C py 169 -5.791361 7 C s 224 -4.940974 9 C px 254 4.485668 10 C py 225 4.228237 9 C py 130 3.927996 5 C s 282 3.356926 11 C px Vector 215 Occ=0.000000D+00 E= 1.138125D+00 MO Center= -3.8D-01, -4.4D-01, -2.8D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.201078 9 C s 252 -10.811417 10 C s 281 9.542680 11 C s 97 -9.255538 4 C s 253 8.728657 10 C px 126 -7.402692 5 C s 430 6.673358 16 N s 43 -6.443002 2 N s 314 -5.603059 12 N s 169 -5.230982 7 C s Vector 216 Occ=0.000000D+00 E= 1.142562D+00 MO Center= 2.0D-02, 1.2D-02, -8.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.366034 2 N s 252 -4.085437 10 C s 228 -3.305537 9 C px 283 3.283248 11 C py 131 -3.091587 5 C px 199 3.072698 8 C px 310 2.478947 12 N s 430 -2.424730 16 N s 316 2.310003 12 N py 194 2.269736 8 C s Vector 217 Occ=0.000000D+00 E= 1.163184D+00 MO Center= -4.3D-01, -2.5D-01, -3.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.809772 5 C s 194 -7.615934 8 C s 196 7.612328 8 C py 97 -6.691262 4 C s 252 -6.518472 10 C s 223 5.475588 9 C s 281 4.380384 11 C s 401 4.222915 15 O s 225 -4.170515 9 C py 129 3.710239 5 C pz Vector 218 Occ=0.000000D+00 E= 1.172793D+00 MO Center= 7.9D-01, 4.6D-01, 8.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.688134 7 C s 343 4.392302 13 O s 310 -4.304342 12 N s 426 -3.658674 16 N s 97 3.317774 4 C s 133 3.137346 5 C pz 102 3.037071 4 C px 254 2.956336 10 C py 311 -2.694358 12 N px 224 -2.581711 9 C px Vector 219 Occ=0.000000D+00 E= 1.178077D+00 MO Center= 5.5D-01, 2.8D-01, -8.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.589353 10 C s 43 -5.632106 2 N s 224 -4.173032 9 C px 343 -3.948735 13 O s 430 -3.817776 16 N s 126 3.540114 5 C s 98 3.223574 4 C px 165 -3.237532 7 C s 311 3.100088 12 N px 426 -3.068837 16 N s Vector 220 Occ=0.000000D+00 E= 1.187061D+00 MO Center= -5.7D-01, -4.0D-01, -5.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 11.274417 16 N s 126 -8.464985 5 C s 252 6.512583 10 C s 196 -6.440556 8 C py 169 -6.134868 7 C s 127 -6.030464 5 C px 195 5.760019 8 C px 223 -5.494557 9 C s 97 5.273273 4 C s 281 -4.659237 11 C s Vector 221 Occ=0.000000D+00 E= 1.188416D+00 MO Center= -5.0D-01, -4.4D-01, -3.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.723653 9 C s 252 -10.599231 10 C s 281 10.284866 11 C s 165 8.504213 7 C s 97 -8.344164 4 C s 126 7.891437 5 C s 253 7.295735 10 C px 194 -6.674153 8 C s 225 -6.505876 9 C py 39 6.349095 2 N s Vector 222 Occ=0.000000D+00 E= 1.193077D+00 MO Center= -2.0D-01, 1.2D+00, 3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.775838 5 C s 97 -7.999081 4 C s 459 5.494303 17 O s 401 -5.199975 15 O s 99 -4.670610 4 C py 314 3.924294 12 N s 195 3.792362 8 C px 430 -3.486278 16 N s 281 3.426728 11 C s 229 3.194135 9 C py Vector 223 Occ=0.000000D+00 E= 1.200180D+00 MO Center= 4.0D-01, -1.1D+00, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.980183 16 N s 223 4.052513 9 C s 488 -3.903367 18 O s 126 3.613181 5 C s 252 -3.191691 10 C s 200 -2.785399 8 C py 283 2.644202 11 C py 103 -2.574939 4 C py 195 -2.462162 8 C px 99 -2.401193 4 C py Vector 224 Occ=0.000000D+00 E= 1.204562D+00 MO Center= -3.2D-02, -1.0D-01, 1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.097762 11 C s 126 7.978236 5 C s 252 -6.266239 10 C s 426 -4.142468 16 N s 97 -3.798832 4 C s 43 -3.320103 2 N s 430 3.065267 16 N s 283 2.920408 11 C py 254 2.528480 10 C py 132 -2.483199 5 C py Vector 225 Occ=0.000000D+00 E= 1.208250D+00 MO Center= -1.3D-01, -6.9D-01, -3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.828309 9 C s 194 -7.796576 8 C s 169 7.701427 7 C s 253 7.020568 10 C px 281 6.474881 11 C s 165 6.387137 7 C s 252 -6.213151 10 C s 225 -4.258434 9 C py 39 -4.209513 2 N s 283 3.911382 11 C py Vector 226 Occ=0.000000D+00 E= 1.215014D+00 MO Center= 3.9D-01, -6.7D-01, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.243895 5 C s 97 -6.005724 4 C s 252 -5.621060 10 C s 99 -4.945755 4 C py 257 4.602563 10 C px 225 -4.100078 9 C py 132 4.037458 5 C py 39 -3.924968 2 N s 194 -3.708583 8 C s 223 3.678177 9 C s Vector 227 Occ=0.000000D+00 E= 1.224735D+00 MO Center= 1.2D+00, 6.4D-01, 2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.211560 9 C s 252 -10.621263 10 C s 430 -8.801300 16 N s 169 -8.373171 7 C s 194 -8.383107 8 C s 126 7.299712 5 C s 372 7.288195 14 O s 314 -7.054015 12 N s 225 -6.028563 9 C py 253 5.586762 10 C px Vector 228 Occ=0.000000D+00 E= 1.228470D+00 MO Center= -5.9D-01, 4.8D-01, -2.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -6.970993 3 O s 43 6.628600 2 N s 281 6.563207 11 C s 223 5.685194 9 C s 39 5.447573 2 N s 194 -5.017282 8 C s 372 -4.978011 14 O s 314 4.396465 12 N s 126 4.352937 5 C s 97 -4.321455 4 C s Vector 229 Occ=0.000000D+00 E= 1.234199D+00 MO Center= -3.9D-01, 1.2D-01, -3.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.546360 2 N s 169 -7.061939 7 C s 165 -6.876029 7 C s 133 -5.548153 5 C pz 39 4.787567 2 N s 14 -4.625189 1 O s 103 4.597509 4 C py 223 -4.281462 9 C s 97 4.221986 4 C s 72 -4.045822 3 O s Vector 230 Occ=0.000000D+00 E= 1.242784D+00 MO Center= 5.4D-01, 5.8D-01, 3.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.789070 16 N s 314 5.350005 12 N s 126 5.026928 5 C s 343 -4.923116 13 O s 257 -4.715659 10 C px 488 -4.353721 18 O s 286 3.792210 11 C px 252 3.637617 10 C s 200 -3.505245 8 C py 223 3.294771 9 C s Vector 231 Occ=0.000000D+00 E= 1.243478D+00 MO Center= -9.2D-02, -3.6D-01, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 8.709849 10 C s 281 -8.576974 11 C s 169 4.845114 7 C s 165 4.475758 7 C s 426 -4.265093 16 N s 194 4.087507 8 C s 253 -4.067230 10 C px 39 4.014065 2 N s 195 -3.867904 8 C px 283 -3.845736 11 C py Vector 232 Occ=0.000000D+00 E= 1.251336D+00 MO Center= 5.4D-01, -5.4D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.081560 11 C s 126 9.978967 5 C s 99 -7.265349 4 C py 39 -6.367960 2 N s 283 5.214080 11 C py 194 -5.092809 8 C s 430 -4.941985 16 N s 43 4.769819 2 N s 97 -4.437687 4 C s 426 4.353676 16 N s Vector 233 Occ=0.000000D+00 E= 1.260666D+00 MO Center= -7.2D-01, 1.1D-01, 5.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 10.516710 10 C s 223 -8.240105 9 C s 39 4.774886 2 N s 43 4.513190 2 N s 14 -4.245801 1 O s 225 3.841344 9 C py 72 -3.333650 3 O s 254 3.027386 10 C py 132 -2.993900 5 C py 253 -2.965346 10 C px Vector 234 Occ=0.000000D+00 E= 1.265386D+00 MO Center= 9.6D-01, 2.0D-01, 6.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.752456 12 N s 126 6.086502 5 C s 72 5.935314 3 O s 223 5.519895 9 C s 372 -4.746747 14 O s 97 -4.589237 4 C s 43 -4.382112 2 N s 44 3.329993 2 N px 257 -3.233237 10 C px 102 -2.649019 4 C px Vector 235 Occ=0.000000D+00 E= 1.266607D+00 MO Center= -6.9D-03, 3.4D-01, -7.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -14.149525 9 C s 194 12.934359 8 C s 252 -6.645675 10 C s 195 5.990562 8 C px 169 5.917113 7 C s 97 5.659832 4 C s 310 5.459311 12 N s 224 5.044022 9 C px 372 -4.924581 14 O s 43 -4.718929 2 N s Vector 236 Occ=0.000000D+00 E= 1.270428D+00 MO Center= -1.4D-01, 5.6D-01, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 9.448568 18 O s 459 -8.095426 17 O s 431 7.820910 16 N px 14 7.431892 1 O s 72 -6.890166 3 O s 44 -5.797630 2 N px 194 -5.495466 8 C s 132 5.063451 5 C py 433 4.763024 16 N pz 372 -4.584334 14 O s Vector 237 Occ=0.000000D+00 E= 1.284242D+00 MO Center= -2.1D-01, -6.2D-01, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.895428 1 O s 72 -7.148051 3 O s 430 6.225209 16 N s 44 -5.911955 2 N px 372 5.376476 14 O s 126 5.142214 5 C s 426 4.994608 16 N s 97 -4.927129 4 C s 252 4.407934 10 C s 316 4.358077 12 N py Vector 238 Occ=0.000000D+00 E= 1.286478D+00 MO Center= -6.7D-01, -3.6D-01, -3.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.175695 7 C s 43 10.117805 2 N s 252 7.989674 10 C s 488 -7.909129 18 O s 130 -6.894140 5 C s 459 5.889540 17 O s 102 5.683954 4 C px 431 -5.446359 16 N px 126 -4.863366 5 C s 133 4.834043 5 C pz Vector 239 Occ=0.000000D+00 E= 1.287575D+00 MO Center= -3.4D-01, -4.6D-01, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.924678 8 C s 126 -9.575963 5 C s 43 7.208436 2 N s 97 6.507486 4 C s 254 -6.161704 10 C py 281 -5.415945 11 C s 14 -5.371615 1 O s 45 -5.209936 2 N py 224 5.232960 9 C px 459 -4.923834 17 O s Vector 240 Occ=0.000000D+00 E= 1.297124D+00 MO Center= -1.7D-01, -3.0D-02, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 12.305483 12 N s 169 10.811929 7 C s 343 -10.184644 13 O s 488 8.060683 18 O s 257 -6.970476 10 C px 72 5.788363 3 O s 431 5.792421 16 N px 281 -5.441775 11 C s 133 5.107342 5 C pz 165 5.073267 7 C s Vector 241 Occ=0.000000D+00 E= 1.303756D+00 MO Center= -7.8D-01, -6.6D-01, -7.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.278268 5 C s 165 -8.845260 7 C s 194 -5.606780 8 C s 169 -4.833799 7 C s 254 4.318398 10 C py 200 -4.010122 8 C py 224 -3.549608 9 C px 314 -3.103515 12 N s 282 3.040612 11 C px 130 2.959689 5 C s Vector 242 Occ=0.000000D+00 E= 1.314053D+00 MO Center= 3.6D-01, -3.2D-02, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 12.074209 8 C s 281 -11.857213 11 C s 430 -9.773826 16 N s 254 -9.693528 10 C py 252 8.525826 10 C s 97 -8.450054 4 C s 283 -7.506724 11 C py 39 7.312099 2 N s 224 6.151729 9 C px 282 -5.961221 11 C px Vector 243 Occ=0.000000D+00 E= 1.323480D+00 MO Center= -2.0D-01, 4.9D-01, -1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 12.505801 12 N s 343 -10.728542 13 O s 430 -9.860096 16 N s 257 -9.563788 10 C px 169 -8.580362 7 C s 459 7.800563 17 O s 199 -5.829956 8 C px 426 -5.672676 16 N s 133 -5.468257 5 C pz 223 5.428820 9 C s Vector 244 Occ=0.000000D+00 E= 1.326240D+00 MO Center= 1.8D-01, 4.0D-01, -6.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.627536 9 C s 97 -11.438346 4 C s 254 -9.371182 10 C py 126 7.817294 5 C s 397 -6.864226 15 O s 169 -6.245983 7 C s 281 -6.004680 11 C s 165 -5.205135 7 C s 488 4.984313 18 O s 194 -4.882513 8 C s Vector 245 Occ=0.000000D+00 E= 1.335306D+00 MO Center= 4.1D-01, 1.4D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 16.858015 11 C s 252 -14.017987 10 C s 169 12.256290 7 C s 97 -10.236960 4 C s 225 -7.072564 9 C py 133 6.949040 5 C pz 72 6.639877 3 O s 14 -6.303444 1 O s 130 -5.594219 5 C s 253 5.506470 10 C px Vector 246 Occ=0.000000D+00 E= 1.346601D+00 MO Center= -1.5D-01, -3.9D-01, -3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.985635 2 N s 314 8.654322 12 N s 281 -7.236756 11 C s 14 -7.157914 1 O s 97 7.173462 4 C s 225 6.779098 9 C py 397 -6.220976 15 O s 430 5.754329 16 N s 372 -5.026578 14 O s 68 4.635528 3 O s Vector 247 Occ=0.000000D+00 E= 1.351668D+00 MO Center= -2.1D-01, 5.3D-01, -1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.337541 9 C s 430 -11.633073 16 N s 488 7.293671 18 O s 97 7.161882 4 C s 195 -6.433181 8 C px 72 5.897579 3 O s 194 -5.833739 8 C s 169 5.615067 7 C s 455 -5.165301 17 O s 372 5.073743 14 O s Vector 248 Occ=0.000000D+00 E= 1.356307D+00 MO Center= -1.9D-01, -1.0D+00, -8.4D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.303874 2 N s 126 -10.026766 5 C s 169 9.015553 7 C s 223 8.880205 9 C s 488 6.867172 18 O s 281 -6.698640 11 C s 195 -5.535246 8 C px 72 -5.243078 3 O s 133 5.226889 5 C pz 459 -5.216801 17 O s Vector 249 Occ=0.000000D+00 E= 1.359662D+00 MO Center= 5.1D-01, 1.2D-01, 3.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.176503 2 N s 372 9.206189 14 O s 14 -8.313262 1 O s 314 -5.715088 12 N s 169 5.570264 7 C s 98 -5.514583 4 C px 97 -5.431414 4 C s 224 5.112527 9 C px 195 4.950788 8 C px 316 4.959219 12 N py Vector 250 Occ=0.000000D+00 E= 1.368565D+00 MO Center= -5.7D-01, 5.8D-03, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 9.021614 16 N s 459 -7.950523 17 O s 98 7.134071 4 C px 194 6.393801 8 C s 14 6.228883 1 O s 282 5.926864 11 C px 44 -5.782941 2 N px 426 -5.602834 16 N s 128 -5.291931 5 C py 72 -5.241289 3 O s Vector 251 Occ=0.000000D+00 E= 1.376353D+00 MO Center= -4.1D-01, 4.0D-01, -9.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 14.404083 16 N s 459 -11.363567 17 O s 169 10.990826 7 C s 43 10.020491 2 N s 281 -8.106392 11 C s 126 -7.576907 5 C s 130 -6.483939 5 C s 314 5.832309 12 N s 254 -4.896129 10 C py 432 4.886308 16 N py Vector 252 Occ=0.000000D+00 E= 1.381048D+00 MO Center= 2.6D-01, -3.9D-01, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 15.749991 11 C s 430 12.343119 16 N s 72 10.362428 3 O s 97 -9.708417 4 C s 98 -9.441087 4 C px 314 -8.849700 12 N s 14 -8.618534 1 O s 282 -8.378332 11 C px 44 7.993738 2 N px 459 -6.626418 17 O s Vector 253 Occ=0.000000D+00 E= 1.396647D+00 MO Center= 1.2D-01, 6.3D-01, 5.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.695034 9 C s 343 10.553670 13 O s 488 8.895522 18 O s 314 -7.834966 12 N s 431 6.495549 16 N px 459 -6.204460 17 O s 339 -6.168941 13 O s 316 -5.957144 12 N py 430 -5.610801 16 N s 281 5.529039 11 C s Vector 254 Occ=0.000000D+00 E= 1.402018D+00 MO Center= 3.5D-01, 4.3D-01, 9.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -14.665910 12 N s 169 13.371546 7 C s 372 11.739832 14 O s 194 9.961430 8 C s 43 7.763553 2 N s 257 7.627531 10 C px 368 -7.182457 14 O s 132 -6.692952 5 C py 130 -6.159233 5 C s 252 5.957708 10 C s Vector 255 Occ=0.000000D+00 E= 1.406710D+00 MO Center= 3.8D-01, 1.4D-02, -4.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.903431 4 C s 281 -15.396229 11 C s 430 8.741200 16 N s 126 -8.543013 5 C s 459 -7.339231 17 O s 314 -7.255764 12 N s 343 5.808071 13 O s 98 5.438252 4 C px 339 -5.381798 13 O s 99 4.854066 4 C py Vector 256 Occ=0.000000D+00 E= 1.412802D+00 MO Center= 2.2D-01, -3.4D-03, -1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 11.253798 9 C py 223 -9.960190 9 C s 252 9.579748 10 C s 72 -8.683427 3 O s 14 8.212733 1 O s 44 -7.595223 2 N px 397 -6.743226 15 O s 372 6.200749 14 O s 343 -5.822765 13 O s 253 -5.718513 10 C px Vector 257 Occ=0.000000D+00 E= 1.423789D+00 MO Center= -6.2D-01, 6.8D-01, -1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 17.504191 18 O s 97 -14.544347 4 C s 431 10.833396 16 N px 430 -10.142288 16 N s 459 -10.144286 17 O s 43 9.976279 2 N s 281 6.707507 11 C s 252 -6.369895 10 C s 14 -6.101532 1 O s 253 6.127026 10 C px Vector 258 Occ=0.000000D+00 E= 1.427429D+00 MO Center= -5.3D-01, -4.6D-01, -4.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.332917 2 N s 126 12.721056 5 C s 194 -11.138123 8 C s 97 -9.361978 4 C s 72 -8.775015 3 O s 169 5.872764 7 C s 68 5.811652 3 O s 459 5.675139 17 O s 165 5.591836 7 C s 39 -5.476520 2 N s Vector 259 Occ=0.000000D+00 E= 1.433679D+00 MO Center= 4.1D-01, -1.9D-01, -9.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.286341 4 C s 343 -11.623488 13 O s 316 9.244004 12 N py 126 -8.507797 5 C s 372 8.090107 14 O s 43 -7.117998 2 N s 165 -7.094555 7 C s 339 6.419609 13 O s 488 5.908165 18 O s 430 -5.112619 16 N s Vector 260 Occ=0.000000D+00 E= 1.438266D+00 MO Center= -4.8D-01, -6.7D-01, -6.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.344916 5 C s 194 -16.153989 8 C s 14 9.946934 1 O s 281 8.986697 11 C s 314 -8.891831 12 N s 97 -8.122701 4 C s 72 -7.749208 3 O s 44 -6.167576 2 N px 99 -5.752201 4 C py 372 5.637441 14 O s Vector 261 Occ=0.000000D+00 E= 1.440016D+00 MO Center= 2.0D-02, 1.7D-01, -9.9D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.190642 16 N s 459 -9.426980 17 O s 43 -8.009833 2 N s 194 -7.937814 8 C s 254 5.994731 10 C py 455 5.366181 17 O s 426 -4.669891 16 N s 252 4.635205 10 C s 72 4.373060 3 O s 223 -3.946782 9 C s Vector 262 Occ=0.000000D+00 E= 1.446973D+00 MO Center= 5.1D-02, -8.4D-02, -3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 14.428183 16 N s 316 12.076081 12 N py 343 -11.731618 13 O s 372 11.626780 14 O s 72 9.573468 3 O s 488 -8.311236 18 O s 223 -7.188762 9 C s 44 7.071876 2 N px 286 6.798896 11 C px 200 -6.336454 8 C py Vector 263 Occ=0.000000D+00 E= 1.460143D+00 MO Center= -8.7D-01, -7.3D-02, -8.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.926446 7 C s 97 16.104749 4 C s 165 12.283220 7 C s 314 10.481488 12 N s 126 -10.108341 5 C s 133 9.799186 5 C pz 281 -9.023523 11 C s 130 -8.311111 5 C s 257 -8.039624 10 C px 488 6.232394 18 O s Vector 264 Occ=0.000000D+00 E= 1.465705D+00 MO Center= -2.5D-01, -4.9D-01, -5.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 14.811616 8 C s 169 13.030347 7 C s 14 11.109786 1 O s 72 -10.822405 3 O s 44 -9.977091 2 N px 126 -9.020851 5 C s 130 -7.312313 5 C s 102 6.860748 4 C px 281 6.735486 11 C s 430 -6.077487 16 N s Vector 265 Occ=0.000000D+00 E= 1.488574D+00 MO Center= -2.8D-01, -4.2D-01, -5.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.471645 5 C s 97 -13.679955 4 C s 254 -9.327482 10 C py 282 -7.826202 11 C px 169 -7.167708 7 C s 225 -5.903088 9 C py 430 -5.838886 16 N s 223 5.541223 9 C s 196 5.035483 8 C py 165 -4.566635 7 C s Vector 266 Occ=0.000000D+00 E= 1.492354D+00 MO Center= -2.4D-01, 1.4D-01, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 13.058059 8 C s 430 -11.666452 16 N s 169 -11.326625 7 C s 97 9.943608 4 C s 165 -9.498509 7 C s 459 9.068479 17 O s 252 -8.114246 10 C s 224 7.075251 9 C px 314 6.373360 12 N s 281 -5.227699 11 C s Vector 267 Occ=0.000000D+00 E= 1.499148D+00 MO Center= -1.1D-01, 9.6D-02, -2.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.348390 3 O s 44 7.829864 2 N px 14 -7.244520 1 O s 223 -6.760916 9 C s 254 6.248235 10 C py 252 -5.302612 10 C s 281 5.170190 11 C s 224 -4.872736 9 C px 102 -4.814867 4 C px 126 4.824348 5 C s Vector 268 Occ=0.000000D+00 E= 1.505853D+00 MO Center= -5.3D-01, -3.8D-01, -4.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.750353 5 C s 98 10.027444 4 C px 282 7.737226 11 C px 72 7.510665 3 O s 10 7.272016 1 O s 169 -7.236067 7 C s 99 -6.918399 4 C py 44 6.684872 2 N px 68 -6.619979 3 O s 254 6.391598 10 C py Vector 269 Occ=0.000000D+00 E= 1.508593D+00 MO Center= -1.7D-01, 7.3D-02, -2.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 14.950813 10 C s 97 14.469823 4 C s 223 -12.176779 9 C s 281 -11.903314 11 C s 194 7.609299 8 C s 253 -7.250531 10 C px 225 6.854088 9 C py 310 6.806282 12 N s 282 6.192505 11 C px 165 -5.860724 7 C s Vector 270 Occ=0.000000D+00 E= 1.515879D+00 MO Center= 1.7D-01, -5.8D-01, -2.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 12.324499 10 C s 126 -11.023042 5 C s 194 9.661606 8 C s 169 -9.516037 7 C s 165 -8.815223 7 C s 281 -6.718552 11 C s 430 -5.228698 16 N s 128 5.010031 5 C py 130 4.882493 5 C s 43 -4.787897 2 N s Vector 271 Occ=0.000000D+00 E= 1.528907D+00 MO Center= 1.2D-01, 9.7D-01, 2.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 26.569803 9 C s 252 -23.362072 10 C s 281 14.312447 11 C s 194 -9.098557 8 C s 97 -8.203880 4 C s 253 7.852512 10 C px 401 -7.849065 15 O s 546 7.780772 23 H s 43 -6.521802 2 N s 488 -6.214335 18 O s Vector 272 Occ=0.000000D+00 E= 1.529441D+00 MO Center= -7.8D-02, -2.0D-01, -7.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.145305 16 N s 459 -6.989317 17 O s 169 6.501394 7 C s 281 5.916567 11 C s 432 4.804775 16 N py 200 -4.687803 8 C py 194 -4.536867 8 C s 126 -4.267527 5 C s 223 4.067513 9 C s 253 3.790792 10 C px Vector 273 Occ=0.000000D+00 E= 1.543048D+00 MO Center= -4.7D-01, 5.8D-01, -2.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 27.854142 5 C s 252 -13.655688 10 C s 97 -13.539096 4 C s 195 11.423777 8 C px 223 -9.124512 9 C s 196 8.876963 8 C py 197 7.980701 8 C pz 224 7.877509 9 C px 455 7.107102 17 O s 488 7.056904 18 O s Vector 274 Occ=0.000000D+00 E= 1.545205D+00 MO Center= -5.1D-01, -1.9D-01, -6.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.655040 11 C s 97 -9.514939 4 C s 98 -8.652911 4 C px 169 -7.837032 7 C s 430 -7.269277 16 N s 14 7.177602 1 O s 10 -5.388478 1 O s 282 -4.980506 11 C px 43 -4.809770 2 N s 132 4.167750 5 C py Vector 275 Occ=0.000000D+00 E= 1.583099D+00 MO Center= -1.4D-01, 5.2D-02, -2.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 16.539862 11 C s 194 16.137636 8 C s 223 -12.851632 9 C s 430 -10.768742 16 N s 97 -10.538564 4 C s 126 9.521506 5 C s 254 8.109773 10 C py 283 7.719506 11 C py 99 -7.434416 4 C py 169 -6.423048 7 C s Vector 276 Occ=0.000000D+00 E= 1.588548D+00 MO Center= -3.4D-01, 8.2D-02, -2.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.995890 5 C s 165 8.636868 7 C s 129 7.890254 5 C pz 223 -7.682135 9 C s 195 6.578852 8 C px 281 -6.409737 11 C s 97 -6.231105 4 C s 252 6.141968 10 C s 99 -5.937499 4 C py 196 5.715294 8 C py Vector 277 Occ=0.000000D+00 E= 1.597570D+00 MO Center= -2.9D-02, -5.7D-01, -2.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 26.635068 11 C s 97 -19.111471 4 C s 252 -15.396773 10 C s 126 9.493598 5 C s 194 -7.227693 8 C s 283 6.120315 11 C py 98 -5.061972 4 C px 99 -4.921314 4 C py 253 4.730598 10 C px 223 4.548924 9 C s Vector 278 Occ=0.000000D+00 E= 1.602849D+00 MO Center= -5.8D-01, 2.6D-01, -4.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 24.551305 9 C s 126 24.085104 5 C s 194 -22.664062 8 C s 252 -20.776134 10 C s 169 -14.331794 7 C s 225 -10.834506 9 C py 43 -10.659761 2 N s 130 8.313929 5 C s 397 8.321716 15 O s 196 7.761119 8 C py Vector 279 Occ=0.000000D+00 E= 1.611069D+00 MO Center= -3.8D-01, 3.4D-01, -2.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 13.979373 8 C s 169 -11.621886 7 C s 223 -11.004510 9 C s 165 -10.178303 7 C s 126 -10.123655 5 C s 252 7.088465 10 C s 99 6.540307 4 C py 130 6.433442 5 C s 224 6.271883 9 C px 195 5.473495 8 C px Vector 280 Occ=0.000000D+00 E= 1.623966D+00 MO Center= -6.6D-01, 6.2D-01, -4.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.214909 11 C s 194 -7.605585 8 C s 97 -6.742486 4 C s 254 6.725364 10 C py 252 -6.632978 10 C s 126 6.330297 5 C s 169 -5.909368 7 C s 223 -5.130201 9 C s 283 4.632159 11 C py 99 -4.586878 4 C py Vector 281 Occ=0.000000D+00 E= 1.628066D+00 MO Center= 8.5D-02, 1.7D-01, -5.4D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.033971 9 C s 126 -6.914992 5 C s 195 -6.854089 8 C px 194 -6.574280 8 C s 97 -5.908561 4 C s 224 -4.981848 9 C px 128 -4.364825 5 C py 459 4.351547 17 O s 484 4.229113 18 O s 196 -3.932149 8 C py Vector 282 Occ=0.000000D+00 E= 1.638282D+00 MO Center= -3.6D-01, -2.8D-01, -2.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.760814 5 C s 252 -7.532370 10 C s 196 7.489452 8 C py 426 -7.101499 16 N s 430 -6.643700 16 N s 223 5.592887 9 C s 225 -5.559958 9 C py 165 -5.422120 7 C s 169 -5.380260 7 C s 127 5.234033 5 C px Vector 283 Occ=0.000000D+00 E= 1.646066D+00 MO Center= -4.9D-01, -8.1D-01, -1.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.119124 8 C s 223 -6.024153 9 C s 169 -4.280922 7 C s 98 -3.502343 4 C px 195 3.416538 8 C px 224 3.353564 9 C px 97 -3.090122 4 C s 126 -2.927195 5 C s 282 -2.818388 11 C px 165 -2.771559 7 C s Vector 284 Occ=0.000000D+00 E= 1.660436D+00 MO Center= -8.0D-01, -3.2D-01, -8.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.086291 7 C s 126 10.792404 5 C s 194 -6.912862 8 C s 281 6.583858 11 C s 128 6.366886 5 C py 130 -6.223478 5 C s 252 -6.203501 10 C s 196 4.907573 8 C py 133 4.619427 5 C pz 314 4.550313 12 N s Vector 285 Occ=0.000000D+00 E= 1.668263D+00 MO Center= 1.5D+00, 1.4D-01, 4.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.774293 5 C s 97 -6.673145 4 C s 224 6.347884 9 C px 196 5.368359 8 C py 281 -5.038193 11 C s 165 4.991999 7 C s 129 4.817838 5 C pz 254 -4.573055 10 C py 195 4.533812 8 C px 225 -3.064485 9 C py Vector 286 Occ=0.000000D+00 E= 1.678812D+00 MO Center= -1.6D-01, 4.3D-01, -2.8D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.438448 4 C s 165 -6.827260 7 C s 281 -6.197623 11 C s 252 5.979756 10 C s 43 -5.708641 2 N s 169 -5.568316 7 C s 223 -5.233265 9 C s 126 -5.095411 5 C s 129 -5.037357 5 C pz 194 4.453254 8 C s Vector 287 Occ=0.000000D+00 E= 1.685628D+00 MO Center= 8.4D-03, -1.6D-01, -4.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.379339 11 C s 430 4.390015 16 N s 426 4.364067 16 N s 310 -4.216851 12 N s 165 -3.960799 7 C s 254 3.945448 10 C py 39 -3.637678 2 N s 223 -3.577665 9 C s 43 3.449693 2 N s 195 3.342708 8 C px Vector 288 Occ=0.000000D+00 E= 1.693547D+00 MO Center= -3.8D-01, -3.1D-01, -5.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.518803 5 C s 194 -5.809897 8 C s 430 5.650094 16 N s 426 -4.759372 16 N s 97 -4.732899 4 C s 39 4.305559 2 N s 98 4.317312 4 C px 281 -4.256419 11 C s 310 4.126710 12 N s 43 4.048154 2 N s Vector 289 Occ=0.000000D+00 E= 1.715226D+00 MO Center= -1.2D+00, -1.3D-01, -6.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 13.077424 8 C s 281 -11.960526 11 C s 126 11.546360 5 C s 223 -11.259435 9 C s 252 7.905927 10 C s 97 5.601922 4 C s 98 5.348629 4 C px 165 -4.553575 7 C s 195 4.062295 8 C px 129 -3.601361 5 C pz Vector 290 Occ=0.000000D+00 E= 1.726241D+00 MO Center= -4.3D-02, -3.3D-01, -1.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.329103 5 C s 194 -7.795362 8 C s 426 7.393777 16 N s 97 -6.908047 4 C s 225 5.810155 9 C py 169 -5.037171 7 C s 196 -4.358372 8 C py 254 4.207293 10 C py 287 3.612449 11 C py 536 3.519108 22 H s Vector 291 Occ=0.000000D+00 E= 1.736560D+00 MO Center= 1.5D-01, -5.5D-01, -3.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.781721 9 C s 310 -9.868757 12 N s 194 -9.625449 8 C s 253 9.121725 10 C px 225 -8.264909 9 C py 195 -7.676634 8 C px 224 -7.075017 9 C px 426 -6.368199 16 N s 397 6.096757 15 O s 252 -5.753659 10 C s Vector 292 Occ=0.000000D+00 E= 1.744811D+00 MO Center= 1.5D-01, -7.6D-01, 7.1D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.543297 5 C s 281 9.040231 11 C s 97 -8.364743 4 C s 223 6.939852 9 C s 194 -6.614547 8 C s 39 6.150801 2 N s 99 3.741743 4 C py 122 -3.714542 5 C s 430 -3.628933 16 N s 253 3.560838 10 C px Vector 293 Occ=0.000000D+00 E= 1.762707D+00 MO Center= -8.0D-01, -2.5D-01, -5.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 13.369762 10 C s 223 -10.564247 9 C s 225 8.362539 9 C py 194 7.995592 8 C s 253 -6.367779 10 C px 98 -6.311198 4 C px 196 -5.988851 8 C py 283 -5.856910 11 C py 397 -5.858332 15 O s 126 -5.759981 5 C s Vector 294 Occ=0.000000D+00 E= 1.775613D+00 MO Center= -7.0D-01, -1.0D-01, -7.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 8.019070 8 C py 225 -7.494812 9 C py 254 -6.718503 10 C py 97 6.220260 4 C s 224 5.170749 9 C px 169 -4.811156 7 C s 126 4.375874 5 C s 223 4.266782 9 C s 281 -4.270173 11 C s 197 4.099307 8 C pz Vector 295 Occ=0.000000D+00 E= 1.799468D+00 MO Center= 2.9D-01, 4.8D-01, 4.8D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.915219 4 C s 281 -8.088399 11 C s 169 -6.214636 7 C s 282 5.191316 11 C px 98 4.986693 4 C px 43 -4.415660 2 N s 427 -4.381580 16 N px 194 4.165193 8 C s 130 4.068910 5 C s 310 4.047855 12 N s Vector 296 Occ=0.000000D+00 E= 1.805984D+00 MO Center= -1.1D-01, -4.9D-02, -5.8D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 22.129997 5 C s 122 -7.411982 5 C s 39 -5.887714 2 N s 140 -5.356169 5 C dxx 127 4.836924 5 C px 165 -4.828196 7 C s 99 -4.725860 4 C py 97 -4.359675 4 C s 310 -4.299317 12 N s 145 -4.068669 5 C dzz Vector 297 Occ=0.000000D+00 E= 1.820499D+00 MO Center= -9.2D-01, -3.0D-01, -7.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.112632 11 C s 126 -6.408686 5 C s 223 6.421068 9 C s 195 -5.451842 8 C px 224 -5.243641 9 C px 253 4.797494 10 C px 131 -4.664497 5 C px 310 -4.464139 12 N s 98 -3.489849 4 C px 196 -3.384126 8 C py Vector 298 Occ=0.000000D+00 E= 1.826479D+00 MO Center= 9.9D-01, 3.8D-02, 2.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.158787 11 C s 224 -5.760620 9 C px 310 -5.515978 12 N s 254 5.026567 10 C py 97 -4.979559 4 C s 253 4.835987 10 C px 252 -4.777095 10 C s 195 -4.618120 8 C px 126 3.955719 5 C s 283 3.972945 11 C py Vector 299 Occ=0.000000D+00 E= 1.840370D+00 MO Center= -9.8D-02, 1.5D-01, -4.1D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.080857 9 C s 426 -6.502368 16 N s 97 -5.782385 4 C s 225 -5.551489 9 C py 252 -5.259124 10 C s 196 4.823847 8 C py 195 -4.403202 8 C px 397 3.702611 15 O s 144 -3.044261 5 C dyz 428 2.962526 16 N py Vector 300 Occ=0.000000D+00 E= 1.859563D+00 MO Center= -9.8D-01, -1.2D-01, -1.0D+00, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 15.864317 7 C s 126 -13.127040 5 C s 161 -7.268431 7 C s 223 5.695723 9 C s 122 5.386044 5 C s 182 -5.283932 7 C dyy 179 -4.801327 7 C dxx 129 4.402035 5 C pz 143 4.318723 5 C dyy 102 4.283866 4 C px Vector 301 Occ=0.000000D+00 E= 1.865476D+00 MO Center= -4.6D-02, 1.5D-01, -2.1D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.598387 5 C s 252 5.259681 10 C s 426 -3.698070 16 N s 122 -3.549709 5 C s 140 -2.905674 5 C dxx 311 2.891001 12 N px 310 -2.545302 12 N s 145 -2.398936 5 C dzz 133 2.183688 5 C pz 169 2.169755 7 C s Vector 302 Occ=0.000000D+00 E= 1.891538D+00 MO Center= -1.2D-01, 1.2D-01, 7.6D-03, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.596461 9 C s 126 7.726211 5 C s 281 6.612296 11 C s 253 5.384171 10 C px 195 -5.028497 8 C px 196 5.035522 8 C py 225 -4.930977 9 C py 310 -4.891283 12 N s 426 -4.871247 16 N s 397 4.097501 15 O s Vector 303 Occ=0.000000D+00 E= 1.919060D+00 MO Center= -8.2D-01, -4.5D-01, -5.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.543438 5 C s 194 -7.089237 8 C s 223 6.997492 9 C s 165 -6.312611 7 C s 252 -5.187808 10 C s 253 4.352244 10 C px 161 4.152484 7 C s 281 4.039869 11 C s 97 -3.786142 4 C s 225 -3.692156 9 C py Vector 304 Occ=0.000000D+00 E= 1.952146D+00 MO Center= -1.4D-01, -1.1D+00, -1.9D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -12.249626 8 C s 126 11.901588 5 C s 253 11.452731 10 C px 310 -11.497584 12 N s 97 -8.853300 4 C s 223 8.199742 9 C s 39 6.163371 2 N s 99 5.980970 4 C py 225 -5.841691 9 C py 252 -5.708421 10 C s Vector 305 Occ=0.000000D+00 E= 1.964291D+00 MO Center= 9.3D-01, 1.0D-01, 3.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.679693 5 C s 39 -4.527367 2 N s 253 -4.539385 10 C px 165 -4.139586 7 C s 122 -3.877312 5 C s 314 3.737354 12 N s 43 3.463286 2 N s 97 -3.456981 4 C s 140 -3.433064 5 C dxx 311 -3.304723 12 N px Vector 306 Occ=0.000000D+00 E= 1.972848D+00 MO Center= 1.8D+00, -2.1D-01, 5.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.569726 11 C s 252 -5.587586 10 C s 312 -5.192297 12 N py 196 4.489034 8 C py 97 -4.340639 4 C s 254 4.090333 10 C py 339 3.280665 13 O s 368 -3.273431 14 O s 39 2.855197 2 N s 427 -2.865745 16 N px Vector 307 Occ=0.000000D+00 E= 1.991905D+00 MO Center= 5.8D-02, 2.2D-01, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.285052 9 C s 426 -9.527721 16 N s 196 8.543703 8 C py 195 -8.471409 8 C px 252 -5.787189 10 C s 428 5.753041 16 N py 225 -5.395872 9 C py 99 4.313621 4 C py 194 -3.556002 8 C s 427 -3.388863 16 N px Vector 308 Occ=0.000000D+00 E= 2.016423D+00 MO Center= 9.5D-02, -9.7D-01, 2.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 -10.586321 12 N s 281 9.879864 11 C s 126 -8.103873 5 C s 39 -6.738652 2 N s 98 -6.119605 4 C px 314 5.204730 12 N s 169 4.322654 7 C s 41 -3.948947 2 N py 165 3.394707 7 C s 254 3.388137 10 C py Vector 309 Occ=0.000000D+00 E= 2.029917D+00 MO Center= -3.8D-01, -2.0D-01, -7.4D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 15.913091 16 N s 223 -10.189716 9 C s 196 -7.549275 8 C py 195 6.944012 8 C px 225 6.263606 9 C py 39 -6.126111 2 N s 310 5.995802 12 N s 253 -5.249102 10 C px 252 4.897592 10 C s 428 -4.514793 16 N py Vector 310 Occ=0.000000D+00 E= 2.048840D+00 MO Center= -9.8D-01, -7.5D-01, -2.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 14.837878 2 N s 426 -10.797903 16 N s 196 7.149188 8 C py 281 6.901271 11 C s 43 -6.816187 2 N s 99 6.815793 4 C py 97 -5.697980 4 C s 282 -4.992593 11 C px 98 -4.602171 4 C px 225 -4.249846 9 C py Vector 311 Occ=0.000000D+00 E= 2.053563D+00 MO Center= -8.4D-02, -6.0D-01, -4.6D-03, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 14.960100 2 N s 310 -14.490870 12 N s 426 11.521387 16 N s 43 -7.151307 2 N s 98 6.397063 4 C px 169 -6.373895 7 C s 253 5.985196 10 C px 41 5.315981 2 N py 130 4.891036 5 C s 311 4.290641 12 N px Vector 312 Occ=0.000000D+00 E= 2.073528D+00 MO Center= -6.3D-01, 7.3D-01, -1.8D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.781983 9 C s 195 -9.214361 8 C px 194 -5.852662 8 C s 39 5.502210 2 N s 126 -5.065169 5 C s 99 4.958237 4 C py 224 -4.809804 9 C px 428 3.716644 16 N py 98 -3.621669 4 C px 197 -3.530874 8 C pz Vector 313 Occ=0.000000D+00 E= 2.086920D+00 MO Center= -7.5D-01, 2.9D-01, -2.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 12.904468 16 N s 281 10.410152 11 C s 128 9.073326 5 C py 194 -8.026160 8 C s 98 -7.596508 4 C px 430 -5.555350 16 N s 195 5.041993 8 C px 39 -4.378650 2 N s 100 -3.955328 4 C pz 282 -3.541994 11 C px Vector 314 Occ=0.000000D+00 E= 2.093762D+00 MO Center= 6.1D-03, 2.8D-01, 1.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.310201 11 C s 254 6.103877 10 C py 310 5.199144 12 N s 195 -5.100445 8 C px 98 -4.776553 4 C px 128 -4.689045 5 C py 283 4.686547 11 C py 97 -4.593863 4 C s 224 -4.231387 9 C px 99 -4.053001 4 C py Vector 315 Occ=0.000000D+00 E= 2.107587D+00 MO Center= -7.7D-02, 8.9D-01, 1.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.009949 11 C s 169 -6.218196 7 C s 98 -5.936763 4 C px 253 4.808761 10 C px 195 -4.530321 8 C px 224 -4.432559 9 C px 126 -4.382763 5 C s 223 4.366232 9 C s 196 -4.228716 8 C py 130 3.817420 5 C s Vector 316 Occ=0.000000D+00 E= 2.125171D+00 MO Center= -1.4D-01, 7.0D-01, 6.6D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 7.660711 5 C py 97 7.055378 4 C s 254 -4.854444 10 C py 281 -4.827514 11 C s 99 4.685988 4 C py 401 4.479675 15 O s 126 -4.340047 5 C s 546 -4.086616 23 H s 194 -3.872354 8 C s 225 -3.195647 9 C py Vector 317 Occ=0.000000D+00 E= 2.143718D+00 MO Center= -5.7D-01, -2.4D-02, -2.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.270544 5 C s 196 9.317447 8 C py 310 8.675841 12 N s 99 -5.618808 4 C py 129 5.620568 5 C pz 169 5.595387 7 C s 127 4.702202 5 C px 98 4.511423 4 C px 223 -4.129778 9 C s 281 -4.004930 11 C s Vector 318 Occ=0.000000D+00 E= 2.147299D+00 MO Center= 3.9D-01, 1.3D+00, 3.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -4.399013 7 C s 39 4.148160 2 N s 130 3.727671 5 C s 430 -3.656779 16 N s 225 -3.146153 9 C py 254 -2.807675 10 C py 133 -2.767233 5 C pz 43 -2.649285 2 N s 199 -2.458926 8 C px 122 2.410419 5 C s Vector 319 Occ=0.000000D+00 E= 2.170288D+00 MO Center= 9.9D-01, -1.1D+00, 4.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.071928 7 C s 295 2.746789 11 C dxx 269 -2.645560 10 C dyy 297 2.110782 11 C dxz 130 -2.095100 5 C s 98 -2.079974 4 C px 310 2.037284 12 N s 267 2.017330 10 C dxy 97 -1.918640 4 C s 112 -1.881740 4 C dxy Vector 320 Occ=0.000000D+00 E= 2.221503D+00 MO Center= -2.9D-01, 1.5D-04, 4.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.721726 11 C s 97 -4.025627 4 C s 98 -3.802907 4 C px 426 3.283487 16 N s 282 -3.185322 11 C px 39 -2.389312 2 N s 253 2.366129 10 C px 196 -2.299814 8 C py 195 2.187299 8 C px 100 -2.108693 4 C pz Vector 321 Occ=0.000000D+00 E= 2.224742D+00 MO Center= 1.3D-01, -1.1D+00, 3.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.786727 9 C s 254 -3.381484 10 C py 195 -2.956068 8 C px 194 -2.862917 8 C s 310 -2.193257 12 N s 225 -2.092949 9 C py 281 -1.689455 11 C s 252 -1.435011 10 C s 253 1.394364 10 C px 112 -1.338117 4 C dxy Vector 322 Occ=0.000000D+00 E= 2.271827D+00 MO Center= 5.5D-01, -2.3D-01, 2.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.807137 11 C s 97 -5.794388 4 C s 535 4.544319 22 H s 39 -4.432167 2 N s 296 4.439696 11 C dxy 254 4.032813 10 C py 283 3.566181 11 C py 298 -3.012138 11 C dyy 310 -2.932338 12 N s 99 -2.906980 4 C py Vector 323 Occ=0.000000D+00 E= 2.308730D+00 MO Center= -2.5D-01, 1.0D+00, 2.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 15.903493 16 N s 196 -6.463537 8 C py 126 -5.961685 5 C s 535 4.916724 22 H s 401 -4.874701 15 O s 225 4.784276 9 C py 296 4.079245 11 C dxy 223 -3.997086 9 C s 422 -3.798020 16 N s 266 3.711517 10 C dxx Vector 324 Occ=0.000000D+00 E= 2.329422D+00 MO Center= -1.5D-01, 2.2D-01, 1.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.857586 2 N s 238 -3.618022 9 C dxy 266 2.594400 10 C dxx 169 -2.526438 7 C s 209 -2.439213 8 C dxy 43 -2.198860 2 N s 53 -2.151857 2 N dxx 310 2.077784 12 N s 426 -1.960295 16 N s 56 -1.901211 2 N dyy Vector 325 Occ=0.000000D+00 E= 2.348694D+00 MO Center= 9.7D-01, 2.5D-01, 5.4D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 5.914768 16 N s 310 5.454210 12 N s 225 4.532368 9 C py 196 -4.073086 8 C py 535 -3.664275 22 H s 401 -3.611548 15 O s 43 -3.229361 2 N s 169 -2.989113 7 C s 546 2.817771 23 H s 455 -2.695718 17 O s Vector 326 Occ=0.000000D+00 E= 2.366271D+00 MO Center= -1.7D-02, 9.8D-01, 2.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 2.631398 12 N s 97 -2.317936 4 C s 430 -1.870553 16 N s 535 1.865596 22 H s 281 1.830178 11 C s 252 -1.665348 10 C s 324 -1.649741 12 N dxx 43 1.539090 2 N s 169 -1.467085 7 C s 277 -1.469970 11 C s Vector 327 Occ=0.000000D+00 E= 2.379933D+00 MO Center= -1.8D-01, -1.5D+00, -9.0D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.537595 7 C s 535 3.004420 22 H s 133 2.411311 5 C pz 296 2.379117 11 C dxy 130 -2.292069 5 C s 266 2.287008 10 C dxx 43 2.216666 2 N s 298 -2.220376 11 C dyy 426 2.198095 16 N s 310 2.131738 12 N s Vector 328 Occ=0.000000D+00 E= 2.422748D+00 MO Center= 1.7D-01, 3.4D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.851853 12 N s 281 -3.247955 11 C s 324 -2.460584 12 N dxx 314 2.268967 12 N s 327 -2.277258 12 N dyy 306 -2.109468 12 N s 209 -2.038120 8 C dxy 266 2.040670 10 C dxx 372 -2.002076 14 O s 426 -1.997264 16 N s Vector 329 Occ=0.000000D+00 E= 2.433942D+00 MO Center= 9.4D-01, -6.8D-01, 3.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.243179 2 N s 223 4.879839 9 C s 310 -4.015948 12 N s 194 -3.465389 8 C s 126 -3.074391 5 C s 99 2.733269 4 C py 53 -2.556843 2 N dxx 253 2.321080 10 C px 56 -2.269542 2 N dyy 314 -2.141072 12 N s Vector 330 Occ=0.000000D+00 E= 2.470475D+00 MO Center= -3.9D-01, 1.5D+00, 2.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.562941 9 C s 455 3.189785 17 O s 440 -2.856798 16 N dxx 310 -2.797198 12 N s 209 -2.650102 8 C dxy 211 2.473228 8 C dyy 43 -2.427315 2 N s 238 -2.437851 9 C dxy 126 2.272620 5 C s 194 -2.228369 8 C s Vector 331 Occ=0.000000D+00 E= 2.507431D+00 MO Center= 8.2D-01, 9.9D-01, 5.5D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 12.978157 15 O s 225 -7.003253 9 C py 426 -6.888702 16 N s 310 -5.291986 12 N s 196 4.991730 8 C py 398 -4.330832 15 O px 252 -4.188708 10 C s 240 -3.756012 9 C dyy 238 -3.538385 9 C dxy 430 3.302611 16 N s Vector 332 Occ=0.000000D+00 E= 2.565310D+00 MO Center= -5.8D-01, 1.1D+00, 7.3D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.243034 5 C s 455 -4.698545 17 O s 194 -4.124227 8 C s 296 4.006033 11 C dxy 99 -3.912450 4 C py 39 -3.673906 2 N s 283 3.441094 11 C py 281 3.423324 11 C s 112 3.256327 4 C dxy 238 -3.158250 9 C dxy Vector 333 Occ=0.000000D+00 E= 2.573393D+00 MO Center= 9.2D-01, 3.7D-01, 4.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 9.677332 15 O s 545 -3.826854 23 H s 430 3.656719 16 N s 267 -3.473524 10 C dxy 398 -3.480140 15 O px 219 -3.439839 9 C s 252 -3.355000 10 C s 225 -3.245296 9 C py 368 3.210840 14 O s 426 -2.460406 16 N s Vector 334 Occ=0.000000D+00 E= 2.615019D+00 MO Center= 2.2D-01, 1.5D+00, 4.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 6.272424 9 C py 194 5.716356 8 C s 397 -5.296847 15 O s 223 -5.183484 9 C s 455 4.867854 17 O s 401 -4.433739 15 O s 195 4.314841 8 C px 430 4.248330 16 N s 224 4.129893 9 C px 399 3.819654 15 O py Vector 335 Occ=0.000000D+00 E= 2.625973D+00 MO Center= 2.0D+00, 3.3D-01, 6.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 5.963940 13 O s 314 4.470154 12 N s 310 -4.351189 12 N s 368 4.089710 14 O s 455 -3.999578 17 O s 426 3.806270 16 N s 430 -3.608448 16 N s 311 -3.552477 12 N px 397 -3.393614 15 O s 341 -2.786406 13 O py Vector 336 Occ=0.000000D+00 E= 2.641170D+00 MO Center= -1.1D+00, -9.7D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.953885 2 N s 68 -6.165093 3 O s 169 -5.665704 7 C s 43 -5.474424 2 N s 10 -4.448698 1 O s 126 3.605458 5 C s 97 -3.426613 4 C s 69 -2.980586 3 O px 130 2.933556 5 C s 455 -2.558831 17 O s Vector 337 Occ=0.000000D+00 E= 2.654137D+00 MO Center= 1.1D+00, 4.4D-01, 3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.808519 13 O s 312 -4.474045 12 N py 39 4.092165 2 N s 455 4.087692 17 O s 430 3.828303 16 N s 223 -3.790098 9 C s 43 -3.472317 2 N s 428 -3.143990 16 N py 68 -2.969289 3 O s 10 -2.951357 1 O s Vector 338 Occ=0.000000D+00 E= 2.657952D+00 MO Center= 1.2D+00, -1.3D-01, 8.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 7.264184 14 O s 312 4.527628 12 N py 455 3.974833 17 O s 126 3.595297 5 C s 10 -3.406111 1 O s 195 3.351855 8 C px 370 3.294441 14 O py 254 -3.276119 10 C py 428 -3.128188 16 N py 484 -2.630455 18 O s Vector 339 Occ=0.000000D+00 E= 2.676632D+00 MO Center= -1.1D+00, 9.6D-01, -6.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 7.729443 18 O s 223 7.038185 9 C s 195 -6.498490 8 C px 426 -6.167369 16 N s 427 5.122027 16 N px 128 -4.106194 5 C py 455 -4.039278 17 O s 485 3.995949 18 O px 126 -3.975887 5 C s 169 3.934164 7 C s Vector 340 Occ=0.000000D+00 E= 2.692883D+00 MO Center= -1.1D+00, -2.4D+00, -4.6D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.996002 1 O s 68 -7.827708 3 O s 40 -7.653454 2 N px 98 6.612232 4 C px 281 -6.014517 11 C s 126 5.923232 5 C s 41 5.199540 2 N py 169 -4.914147 7 C s 12 4.001805 1 O py 69 -3.532114 3 O px Vector 341 Occ=0.000000D+00 E= 2.710507D+00 MO Center= -8.0D-01, 7.2D-01, -7.6D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.120660 8 C s 430 -7.303506 16 N s 484 -5.699410 18 O s 126 -4.889450 5 C s 97 4.169455 4 C s 223 -4.151302 9 C s 427 -4.050877 16 N px 459 3.947385 17 O s 296 3.907501 11 C dxy 314 3.754155 12 N s Vector 342 Occ=0.000000D+00 E= 2.783023D+00 MO Center= 7.2D-01, 8.4D-01, 2.8D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.701680 9 C s 314 -5.449873 12 N s 281 5.171996 11 C s 97 -4.684128 4 C s 238 4.696632 9 C dxy 257 3.782603 10 C px 209 3.757449 8 C dxy 252 -3.513011 10 C s 195 -3.239662 8 C px 372 3.231442 14 O s Vector 343 Occ=0.000000D+00 E= 2.794785D+00 MO Center= 3.3D-01, -7.1D-01, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.502920 2 N s 281 -4.906255 11 C s 267 3.762637 10 C dxy 112 3.429755 4 C dxy 252 3.043188 10 C s 72 -2.911618 3 O s 219 2.817634 9 C s 325 2.792687 12 N dxy 98 2.763494 4 C px 296 2.776084 11 C dxy Vector 344 Occ=0.000000D+00 E= 2.813105D+00 MO Center= 1.1D+00, 3.9D-01, 4.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.367669 16 N s 426 4.303566 16 N s 314 -3.712986 12 N s 196 -3.046571 8 C py 459 -3.029338 17 O s 546 2.728014 23 H s 277 -2.604613 11 C s 311 2.440586 12 N px 310 -2.325709 12 N s 488 -2.244761 18 O s Vector 345 Occ=0.000000D+00 E= 2.821501D+00 MO Center= -5.3D-02, -1.2D+00, 1.8D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.338521 2 N s 97 -5.315352 4 C s 39 5.063099 2 N s 223 4.840498 9 C s 169 -3.530418 7 C s 430 -3.389424 16 N s 314 -2.998578 12 N s 14 -2.794901 1 O s 194 -2.768523 8 C s 103 2.698432 4 C py Vector 346 Occ=0.000000D+00 E= 2.902646D+00 MO Center= -5.3D-01, 6.3D-01, -1.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.647271 15 O s 169 5.285839 7 C s 426 -5.121484 16 N s 281 -4.916728 11 C s 225 -4.467244 9 C py 43 4.397302 2 N s 39 4.362790 2 N s 254 -3.813863 10 C py 545 -3.580894 23 H s 72 -3.389014 3 O s Vector 347 Occ=0.000000D+00 E= 2.929691D+00 MO Center= -1.0D+00, 6.1D-01, -7.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.697035 5 C s 169 7.378092 7 C s 133 4.437793 5 C pz 426 4.412793 16 N s 130 -4.381743 5 C s 430 4.162316 16 N s 397 -3.669154 15 O s 488 -2.851767 18 O s 102 2.811604 4 C px 199 2.775002 8 C px Vector 348 Occ=0.000000D+00 E= 2.945180D+00 MO Center= -1.3D-01, -3.2D-01, -4.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.184667 5 C s 169 -6.004274 7 C s 430 -5.100520 16 N s 195 4.577763 8 C px 224 4.558981 9 C px 223 -4.319912 9 C s 130 3.914063 5 C s 43 -3.864995 2 N s 199 -3.733525 8 C px 281 -3.604302 11 C s Vector 349 Occ=0.000000D+00 E= 2.979451D+00 MO Center= -4.9D-01, -4.8D-03, -8.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.874687 5 C s 281 -7.221386 11 C s 194 -6.282351 8 C s 98 5.261831 4 C px 169 -4.221863 7 C s 282 3.676427 11 C px 196 3.389713 8 C py 130 3.299268 5 C s 43 -2.806030 2 N s 505 2.643512 19 H s Vector 350 Occ=0.000000D+00 E= 3.028111D+00 MO Center= -4.0D-01, 2.8D-01, -7.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.980354 5 C s 97 -6.024899 4 C s 430 -5.303917 16 N s 132 3.812023 5 C py 99 -3.497201 4 C py 128 -3.299036 5 C py 169 -2.941668 7 C s 525 2.951776 21 H s 488 2.725569 18 O s 252 -2.300790 10 C s Vector 351 Occ=0.000000D+00 E= 3.035617D+00 MO Center= 4.0D-01, 1.2D+00, 3.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 4.926693 23 H s 200 2.555706 8 C py 455 2.345258 17 O s 397 -2.143487 15 O s 545 -1.992510 23 H s 310 1.854114 12 N s 132 -1.812763 5 C py 229 -1.799864 9 C py 430 -1.755765 16 N s 43 1.710625 2 N s Vector 352 Occ=0.000000D+00 E= 3.053380D+00 MO Center= -9.9D-02, 3.5D-02, -4.7D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.308944 11 C s 223 -3.858838 9 C s 254 2.964324 10 C py 283 2.868357 11 C py 314 -2.533209 12 N s 546 2.486139 23 H s 488 -2.293970 18 O s 99 -2.278711 4 C py 132 -2.212174 5 C py 39 -2.113969 2 N s Vector 353 Occ=0.000000D+00 E= 3.061244D+00 MO Center= 1.5D-01, 2.4D-01, -1.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.917708 5 C s 223 5.143078 9 C s 194 -3.606096 8 C s 252 -3.558030 10 C s 225 -3.312802 9 C py 169 -3.134962 7 C s 196 2.921672 8 C py 426 -2.883079 16 N s 254 -2.443482 10 C py 122 -2.199780 5 C s Vector 354 Occ=0.000000D+00 E= 3.084272D+00 MO Center= -2.3D-01, -1.5D-01, -9.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.905547 7 C s 126 -4.746196 5 C s 281 4.458000 11 C s 194 4.041805 8 C s 130 -3.829089 5 C s 43 3.436186 2 N s 515 3.296998 20 H s 98 -3.121793 4 C px 223 3.006149 9 C s 426 -2.847962 16 N s Vector 355 Occ=0.000000D+00 E= 3.142614D+00 MO Center= 7.4D-02, 2.7D-01, -3.3D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.937232 9 C s 281 3.996879 11 C s 252 -3.506065 10 C s 14 -3.356133 1 O s 253 2.761498 10 C px 97 -2.611623 4 C s 44 2.540772 2 N px 286 2.298623 11 C px 455 -2.149318 17 O s 147 2.067553 6 H s Vector 356 Occ=0.000000D+00 E= 3.161484D+00 MO Center= -2.2D-01, -4.6D-01, -4.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.130420 4 C s 281 -4.860476 11 C s 194 4.447740 8 C s 126 -3.132145 5 C s 535 -2.898156 22 H s 372 2.640333 14 O s 277 2.623673 11 C s 253 -2.504496 10 C px 147 -2.391971 6 H s 310 2.388465 12 N s Vector 357 Occ=0.000000D+00 E= 3.186819D+00 MO Center= 6.9D-02, -1.2D-01, -2.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.508150 11 C s 252 -2.289319 10 C s 515 -1.798004 20 H s 126 -1.755948 5 C s 254 1.736056 10 C py 283 1.662931 11 C py 316 -1.498430 12 N py 372 -1.377880 14 O s 161 1.354125 7 C s 197 -1.275865 8 C pz Vector 358 Occ=0.000000D+00 E= 3.206532D+00 MO Center= -6.9D-01, -9.2D-02, -4.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.310478 5 C s 97 -8.203143 4 C s 194 -7.040731 8 C s 281 5.910837 11 C s 252 -5.214716 10 C s 283 3.562520 11 C py 165 3.506351 7 C s 99 -3.468214 4 C py 14 -3.160475 1 O s 147 -3.094026 6 H s Vector 359 Occ=0.000000D+00 E= 3.293788D+00 MO Center= -9.8D-01, 6.7D-02, -9.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 4.868031 16 N s 281 -3.949016 11 C s 252 3.347464 10 C s 147 3.184347 6 H s 169 3.071242 7 C s 455 2.996757 17 O s 223 -2.759576 9 C s 165 2.610771 7 C s 459 -2.599030 17 O s 199 2.513337 8 C px Vector 360 Occ=0.000000D+00 E= 3.304345D+00 MO Center= -6.9D-01, -2.1D-01, -7.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.424775 2 N s 430 -5.367478 16 N s 72 -4.214211 3 O s 459 3.255890 17 O s 97 3.086347 4 C s 68 2.957599 3 O s 10 2.773144 1 O s 200 2.698390 8 C py 455 -2.545944 17 O s 14 -2.526566 1 O s Vector 361 Occ=0.000000D+00 E= 3.306579D+00 MO Center= -2.3D-01, -3.8D-01, -8.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.790080 5 C s 165 -4.463679 7 C s 314 3.446472 12 N s 43 3.007055 2 N s 372 -2.996000 14 O s 515 2.818417 20 H s 430 2.665421 16 N s 397 2.357182 15 O s 147 -2.199884 6 H s 238 2.049846 9 C dxy Vector 362 Occ=0.000000D+00 E= 3.338958D+00 MO Center= 9.4D-01, 2.4D-01, 3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.091320 12 N s 343 -9.035291 13 O s 43 -7.152606 2 N s 430 -7.117870 16 N s 339 6.405836 13 O s 126 -6.245291 5 C s 14 5.630823 1 O s 455 -5.070412 17 O s 10 -5.010375 1 O s 459 4.825800 17 O s Vector 363 Occ=0.000000D+00 E= 3.347565D+00 MO Center= -5.3D-01, -3.5D-02, -8.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -5.118348 16 N s 43 5.089718 2 N s 372 4.218030 14 O s 368 -3.728721 14 O s 455 -3.579571 17 O s 459 3.386394 17 O s 314 -3.230362 12 N s 10 2.955111 1 O s 14 -2.769780 1 O s 72 -2.274964 3 O s Vector 364 Occ=0.000000D+00 E= 3.368955D+00 MO Center= 8.6D-02, 4.8D-01, -1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.071483 17 O s 343 7.952329 13 O s 455 -7.171147 17 O s 430 -6.955702 16 N s 43 -6.262254 2 N s 339 -6.118477 13 O s 72 5.446756 3 O s 68 -4.780378 3 O s 316 -4.791078 12 N py 372 -4.676225 14 O s Vector 365 Occ=0.000000D+00 E= 3.385437D+00 MO Center= 1.6D+00, -5.0D-01, 6.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 11.114158 14 O s 368 -8.831538 14 O s 343 -7.237064 13 O s 316 6.530631 12 N py 339 5.508270 13 O s 459 5.400893 17 O s 126 4.273310 5 C s 14 3.850850 1 O s 314 -3.406015 12 N s 455 -3.395303 17 O s Vector 366 Occ=0.000000D+00 E= 3.392719D+00 MO Center= -1.3D+00, -1.3D+00, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 13.564039 3 O s 14 -10.846834 1 O s 68 -9.798492 3 O s 44 8.990143 2 N px 488 -8.441394 18 O s 10 7.417767 1 O s 484 6.978983 18 O s 430 5.723355 16 N s 343 -5.499957 13 O s 316 4.662803 12 N py Vector 367 Occ=0.000000D+00 E= 3.393040D+00 MO Center= -4.6D-01, 4.2D-01, -9.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.132704 18 O s 484 -7.312289 18 O s 14 -7.130174 1 O s 72 5.073355 3 O s 459 -5.064310 17 O s 431 4.818401 16 N px 343 -4.676097 13 O s 397 -4.362969 15 O s 10 4.204123 1 O s 169 4.091965 7 C s Vector 368 Occ=0.000000D+00 E= 3.408397D+00 MO Center= 3.5D-01, 1.0D-02, 8.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.699791 5 C s 314 -5.906913 12 N s 484 -5.714233 18 O s 488 5.344221 18 O s 281 5.005172 11 C s 430 -4.550637 16 N s 343 4.443927 13 O s 43 -4.326892 2 N s 196 4.052679 8 C py 397 4.050905 15 O s Vector 369 Occ=0.000000D+00 E= 3.421228D+00 MO Center= -4.3D-01, 1.1D-01, -5.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 10.484258 17 O s 455 -7.173262 17 O s 488 -6.813139 18 O s 397 -5.481475 15 O s 252 5.045836 10 C s 72 -4.864332 3 O s 432 -4.864277 16 N py 431 -4.710059 16 N px 68 4.307592 3 O s 43 4.262680 2 N s Vector 370 Occ=0.000000D+00 E= 3.440746D+00 MO Center= 1.5D-01, -3.2D-01, -9.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.507645 2 N s 126 -4.754660 5 C s 14 -4.714467 1 O s 132 -4.190946 5 C py 103 3.974368 4 C py 10 3.481736 1 O s 343 3.216213 13 O s 99 3.062976 4 C py 397 2.700443 15 O s 281 -2.528605 11 C s Vector 371 Occ=0.000000D+00 E= 3.444040D+00 MO Center= 2.9D-01, 5.7D-02, 1.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.048519 11 C s 14 5.310857 1 O s 223 5.020569 9 C s 314 -4.946139 12 N s 10 -4.252615 1 O s 372 3.848659 14 O s 426 -3.467727 16 N s 43 -3.434007 2 N s 97 -2.951509 4 C s 459 2.860124 17 O s Vector 372 Occ=0.000000D+00 E= 3.470802D+00 MO Center= 4.4D-01, -3.4D-01, 4.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.553435 5 C s 196 4.753263 8 C py 252 -4.761440 10 C s 484 -4.692699 18 O s 314 3.803264 12 N s 488 3.775432 18 O s 194 -3.554152 8 C s 97 -3.384940 4 C s 397 3.050273 15 O s 455 2.952905 17 O s Vector 373 Occ=0.000000D+00 E= 3.480181D+00 MO Center= 2.8D-01, 1.9D-01, 2.4D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 -8.760196 15 O s 194 8.389495 8 C s 281 -4.869372 11 C s 430 -4.882057 16 N s 225 4.643683 9 C py 459 4.193746 17 O s 252 3.797859 10 C s 223 -3.728160 9 C s 196 -3.541845 8 C py 455 -3.431858 17 O s Vector 374 Occ=0.000000D+00 E= 3.500692D+00 MO Center= -2.5D-01, -4.7D-01, -3.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.475916 11 C s 97 7.205868 4 C s 252 6.704914 10 C s 283 -4.965913 11 C py 430 -4.876774 16 N s 99 4.290277 4 C py 194 4.254254 8 C s 253 -3.842555 10 C px 397 -3.593737 15 O s 254 -3.174498 10 C py Vector 375 Occ=0.000000D+00 E= 3.510075D+00 MO Center= -1.8D-01, 1.2D-01, -1.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.414962 16 N s 223 -4.604595 9 C s 397 -4.397554 15 O s 224 3.637465 9 C px 43 -3.618653 2 N s 195 3.634682 8 C px 372 3.255178 14 O s 14 2.837255 1 O s 200 -2.832370 8 C py 426 2.652486 16 N s Vector 376 Occ=0.000000D+00 E= 3.547304D+00 MO Center= -2.7D-01, -2.0D-01, -5.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.255119 5 C s 169 -9.095353 7 C s 165 -8.576267 7 C s 223 -5.334939 9 C s 130 4.701355 5 C s 281 -4.194022 11 C s 43 -3.704692 2 N s 133 -3.379504 5 C pz 168 -3.063647 7 C pz 122 -2.506402 5 C s Vector 377 Occ=0.000000D+00 E= 3.559352D+00 MO Center= -3.9D-01, 2.9D-01, -9.3D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.263074 2 N s 281 -4.912023 11 C s 223 4.335015 9 C s 397 3.282028 15 O s 225 -2.754190 9 C py 72 -2.116053 3 O s 196 2.021539 8 C py 314 2.004470 12 N s 14 -1.985738 1 O s 129 1.940049 5 C pz Vector 378 Occ=0.000000D+00 E= 3.583883D+00 MO Center= -2.1D-01, -3.5D-02, -6.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.846169 7 C s 165 6.728260 7 C s 126 -6.665104 5 C s 194 4.415755 8 C s 97 4.000972 4 C s 223 -3.979735 9 C s 130 -3.384322 5 C s 168 3.330040 7 C pz 314 3.099928 12 N s 397 -3.022329 15 O s Vector 379 Occ=0.000000D+00 E= 3.600777D+00 MO Center= 1.0D-01, -3.6D-01, -9.5D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.766834 5 C s 252 -11.599424 10 C s 97 -7.701354 4 C s 169 -7.185750 7 C s 281 5.561666 11 C s 283 5.382715 11 C py 99 -4.492678 4 C py 430 -4.211301 16 N s 253 4.188958 10 C px 165 -4.052088 7 C s Vector 380 Occ=0.000000D+00 E= 3.629530D+00 MO Center= 1.2D-01, -2.7D-01, -1.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.366458 5 C s 252 -5.366384 10 C s 43 -3.491549 2 N s 430 -3.275615 16 N s 196 3.057041 8 C py 127 2.965759 5 C px 169 -2.769063 7 C s 99 -2.748751 4 C py 223 2.589797 9 C s 459 2.243072 17 O s Vector 381 Occ=0.000000D+00 E= 3.650631D+00 MO Center= 2.0D-01, 2.4D-01, -5.8D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.359618 8 C s 128 -3.484361 5 C py 97 -3.366881 4 C s 430 -3.043499 16 N s 165 2.198922 7 C s 455 -1.889175 17 O s 200 1.816502 8 C py 99 -1.778864 4 C py 127 1.766593 5 C px 195 -1.689023 8 C px Vector 382 Occ=0.000000D+00 E= 3.664645D+00 MO Center= 1.9D-01, 3.5D-01, -8.5D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.945486 9 C s 314 -5.069427 12 N s 126 -2.776074 5 C s 257 2.725876 10 C px 343 2.541580 13 O s 39 -2.520079 2 N s 339 -2.440652 13 O s 430 -2.289048 16 N s 97 -2.008683 4 C s 238 -2.010751 9 C dxy Vector 383 Occ=0.000000D+00 E= 3.672814D+00 MO Center= 9.2D-02, -2.0D-01, -6.3D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.139932 11 C s 252 -3.292813 10 C s 98 -2.992843 4 C px 165 -3.004056 7 C s 195 -2.801808 8 C px 10 -2.399762 1 O s 426 -2.238639 16 N s 223 2.133862 9 C s 129 -2.103367 5 C pz 43 -2.006088 2 N s Vector 384 Occ=0.000000D+00 E= 3.677365D+00 MO Center= -3.0D-01, 1.7D-01, -3.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.981247 4 C s 430 -2.689978 16 N s 252 -2.651802 10 C s 169 -2.550597 7 C s 14 2.383696 1 O s 254 2.371409 10 C py 98 2.340827 4 C px 282 2.333929 11 C px 397 2.128059 15 O s 525 -2.103207 21 H s Vector 385 Occ=0.000000D+00 E= 3.688455D+00 MO Center= 2.3D-01, -1.1D-01, -1.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -6.264576 10 C s 126 5.805477 5 C s 281 4.011583 11 C s 165 3.527565 7 C s 194 -3.521186 8 C s 253 3.458588 10 C px 127 3.415870 5 C px 225 -2.874039 9 C py 169 2.783643 7 C s 97 -2.581374 4 C s Vector 386 Occ=0.000000D+00 E= 3.705512D+00 MO Center= -4.9D-01, -2.2D-02, -8.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.934027 7 C s 169 4.999171 7 C s 314 -3.871849 12 N s 97 -3.476446 4 C s 39 3.179417 2 N s 129 2.931203 5 C pz 196 2.821953 8 C py 43 2.659886 2 N s 130 -2.594512 5 C s 168 2.279028 7 C pz Vector 387 Occ=0.000000D+00 E= 3.716777D+00 MO Center= -2.1D-01, -7.2D-02, -3.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 4.186780 7 C s 169 3.261744 7 C s 426 3.060380 16 N s 97 -2.672321 4 C s 535 2.202923 22 H s 397 -2.146721 15 O s 195 2.109002 8 C px 129 2.035859 5 C pz 168 1.884401 7 C pz 147 1.820008 6 H s Vector 388 Occ=0.000000D+00 E= 3.722399D+00 MO Center= -1.7D-01, 1.1D-02, -7.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.101466 8 C s 126 -5.279214 5 C s 97 4.193476 4 C s 430 -3.993820 16 N s 252 3.495810 10 C s 165 -2.936995 7 C s 253 -2.547803 10 C px 223 -2.499681 9 C s 99 2.407536 4 C py 129 -2.374913 5 C pz Vector 389 Occ=0.000000D+00 E= 3.736267D+00 MO Center= 8.8D-02, -1.9D-01, -2.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.975167 9 C s 252 -3.472945 10 C s 169 -3.192917 7 C s 97 -2.729752 4 C s 254 -2.678002 10 C py 430 -2.419877 16 N s 127 -2.373431 5 C px 282 -2.340014 11 C px 147 -2.321410 6 H s 225 -2.228087 9 C py Vector 390 Occ=0.000000D+00 E= 3.776310D+00 MO Center= -3.5D-01, -1.0D-01, -4.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.776371 10 C s 283 -3.301062 11 C py 254 -3.031166 10 C py 282 -2.352812 11 C px 99 2.110346 4 C py 281 -2.026918 11 C s 196 1.863204 8 C py 314 -1.819692 12 N s 257 1.806941 10 C px 372 1.788318 14 O s Vector 391 Occ=0.000000D+00 E= 3.784700D+00 MO Center= -9.3D-01, 1.1D-02, -1.4D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 3.530910 5 C px 223 -2.866417 9 C s 430 2.860849 16 N s 166 -2.815406 7 C px 43 2.412968 2 N s 488 -2.414747 18 O s 515 1.899800 20 H s 39 -1.786928 2 N s 147 1.777733 6 H s 195 1.759011 8 C px Vector 392 Occ=0.000000D+00 E= 3.799475D+00 MO Center= -7.5D-01, -3.6D-01, -1.3D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 3.783548 5 C py 167 -2.354447 7 C py 180 2.280137 7 C dxy 126 1.891180 5 C s 97 1.759676 4 C s 223 -1.730624 9 C s 43 -1.626092 2 N s 484 -1.545424 18 O s 72 1.400570 3 O s 505 -1.375358 19 H s Vector 393 Occ=0.000000D+00 E= 3.816061D+00 MO Center= -2.6D-01, 1.6D-01, -1.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.762348 9 C s 195 -6.049194 8 C px 194 -4.774349 8 C s 98 4.679628 4 C px 224 -3.979412 9 C px 281 -3.818115 11 C s 97 3.705057 4 C s 282 3.449259 11 C px 197 -2.657438 8 C pz 100 2.327384 4 C pz Vector 394 Occ=0.000000D+00 E= 3.819020D+00 MO Center= -9.4D-02, -4.3D-01, -1.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.684235 9 C s 252 -5.963272 10 C s 194 -3.905600 8 C s 126 3.572820 5 C s 397 3.529724 15 O s 253 3.337297 10 C px 225 -3.310547 9 C py 97 2.998081 4 C s 283 2.744018 11 C py 196 2.610688 8 C py Vector 395 Occ=0.000000D+00 E= 3.834847D+00 MO Center= -6.3D-01, 2.6D-02, -6.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 6.887278 5 C py 97 4.597562 4 C s 196 3.747233 8 C py 99 3.674378 4 C py 98 -3.602130 4 C px 126 -3.480624 5 C s 194 -3.401496 8 C s 430 2.596104 16 N s 283 -2.170977 11 C py 225 -1.942357 9 C py Vector 396 Occ=0.000000D+00 E= 3.862964D+00 MO Center= -4.2D-01, -3.4D-01, -4.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.071888 4 C s 126 -4.929781 5 C s 535 -3.119066 22 H s 99 2.998503 4 C py 128 2.331660 5 C py 129 -2.253778 5 C pz 525 2.139733 21 H s 147 2.093601 6 H s 277 2.049400 11 C s 225 1.861974 9 C py Vector 397 Occ=0.000000D+00 E= 3.871293D+00 MO Center= -4.6D-01, -1.7D-01, -6.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.068909 11 C s 194 3.844159 8 C s 97 -2.508666 4 C s 505 2.236120 19 H s 183 -2.179619 7 C dyz 223 -2.177898 9 C s 254 2.029487 10 C py 430 -1.903840 16 N s 141 1.892173 5 C dxy 126 -1.881546 5 C s Vector 398 Occ=0.000000D+00 E= 3.895899D+00 MO Center= -4.0D-01, 2.1D-01, -2.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -7.400866 10 C s 126 7.034287 5 C s 223 5.579760 9 C s 194 -5.172284 8 C s 225 -4.822562 9 C py 397 3.602247 15 O s 196 3.414955 8 C py 253 2.546245 10 C px 122 -2.523274 5 C s 281 2.325994 11 C s Vector 399 Occ=0.000000D+00 E= 3.914103D+00 MO Center= -9.2D-01, -1.3D-01, -4.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.516512 7 C s 126 -10.355126 5 C s 194 9.617846 8 C s 97 8.602225 4 C s 133 5.717146 5 C pz 130 -5.639960 5 C s 223 -4.248521 9 C s 129 -3.470723 5 C pz 147 2.812460 6 H s 99 2.715609 4 C py Vector 400 Occ=0.000000D+00 E= 3.918625D+00 MO Center= 2.1D-02, 2.9D-01, 4.1D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.586288 4 C s 126 -4.434008 5 C s 223 3.989120 9 C s 397 3.833221 15 O s 225 -3.700033 9 C py 99 2.082410 4 C py 238 -1.903380 9 C dxy 253 1.861802 10 C px 426 -1.862235 16 N s 281 -1.807601 11 C s Vector 401 Occ=0.000000D+00 E= 3.938707D+00 MO Center= -6.8D-01, 2.9D-01, -1.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.285222 9 C s 126 3.250130 5 C s 195 -2.617076 8 C px 194 -2.450965 8 C s 43 -2.339699 2 N s 252 -2.242303 10 C s 200 -2.062554 8 C py 104 -1.770730 4 C pz 98 1.726905 4 C px 201 1.729705 8 C pz Vector 402 Occ=0.000000D+00 E= 3.974661D+00 MO Center= 1.2D-01, 2.0D+00, 4.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 2.864711 8 C s 126 -2.370216 5 C s 223 -1.911085 9 C s 252 1.849629 10 C s 257 1.731446 10 C px 122 1.511546 5 C s 281 -1.462454 11 C s 98 1.392485 4 C px 128 -1.354548 5 C py 143 1.238396 5 C dyy Vector 403 Occ=0.000000D+00 E= 3.987363D+00 MO Center= -5.4D-01, -2.8D-01, -4.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.089869 5 C s 97 -9.953296 4 C s 194 -9.972710 8 C s 223 8.959066 9 C s 252 -8.520596 10 C s 169 -6.076259 7 C s 281 6.009921 11 C s 225 -4.534191 9 C py 196 3.349808 8 C py 133 -3.325889 5 C pz Vector 404 Occ=0.000000D+00 E= 3.996428D+00 MO Center= -5.8D-01, 4.0D-02, -5.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.409471 9 C s 122 2.036327 5 C s 131 1.983503 5 C px 238 -1.898287 9 C dxy 142 1.740381 5 C dxz 145 1.728599 5 C dzz 111 1.642531 4 C dxx 97 1.615387 4 C s 211 -1.563948 8 C dyy 269 -1.539808 10 C dyy Vector 405 Occ=0.000000D+00 E= 4.011541D+00 MO Center= -8.3D-01, 4.6D-03, -1.9D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.171574 11 C s 126 3.258298 5 C s 132 3.133009 5 C py 97 -2.932625 4 C s 430 -2.740792 16 N s 128 2.514624 5 C py 195 2.501402 8 C px 225 -2.178444 9 C py 252 -2.135072 10 C s 98 -2.090740 4 C px Vector 406 Occ=0.000000D+00 E= 4.028951D+00 MO Center= 6.8D-01, 6.5D-02, -3.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.319841 8 C s 112 3.477679 4 C dxy 426 -2.784397 16 N s 126 -2.713540 5 C s 223 -2.697948 9 C s 225 -2.473327 9 C py 296 2.470705 11 C dxy 283 -2.341521 11 C py 252 2.321954 10 C s 397 2.294392 15 O s Vector 407 Occ=0.000000D+00 E= 4.036104D+00 MO Center= -9.1D-02, 8.8D-02, -5.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 5.346892 8 C s 223 -4.033383 9 C s 126 -3.790693 5 C s 225 3.557422 9 C py 254 3.160444 10 C py 252 3.053673 10 C s 128 -2.854578 5 C py 267 -2.715711 10 C dxy 253 -2.061840 10 C px 144 -1.838581 5 C dyz Vector 408 Occ=0.000000D+00 E= 4.080425D+00 MO Center= -3.4D-01, -1.4D-01, -4.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 -3.632644 9 C dxy 165 3.333298 7 C s 281 -3.128611 11 C s 252 2.934360 10 C s 209 -2.764592 8 C dxy 269 -2.280948 10 C dyy 212 -2.217520 8 C dyz 99 -2.098646 4 C py 147 -1.999377 6 H s 142 -1.874227 5 C dxz Vector 409 Occ=0.000000D+00 E= 4.085465D+00 MO Center= -4.0D-01, 5.1D-02, -4.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.596836 11 C s 296 3.359967 11 C dxy 196 2.895233 8 C py 194 -2.787701 8 C s 112 2.737109 4 C dxy 97 -2.391089 4 C s 169 -2.184935 7 C s 427 -1.989125 16 N px 10 -1.964423 1 O s 238 1.961970 9 C dxy Vector 410 Occ=0.000000D+00 E= 4.111549D+00 MO Center= 8.6D-01, -1.5D+00, 2.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 2.535416 7 C s 169 2.282576 7 C s 194 -2.105053 8 C s 281 1.842232 11 C s 130 -1.641173 5 C s 97 -1.545174 4 C s 126 1.523053 5 C s 43 1.423694 2 N s 267 1.296851 10 C dxy 254 1.277416 10 C py Vector 411 Occ=0.000000D+00 E= 4.138931D+00 MO Center= 3.7D-01, -5.9D-02, 6.8D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.748663 10 C s 238 -2.673667 9 C dxy 169 -2.580852 7 C s 223 -1.983396 9 C s 194 1.923259 8 C s 267 -1.883050 10 C dxy 241 -1.867128 9 C dyz 93 1.744144 4 C s 111 1.705128 4 C dxx 281 -1.707384 11 C s Vector 412 Occ=0.000000D+00 E= 4.162039D+00 MO Center= -7.0D-01, -3.4D-02, -9.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.336534 11 C s 97 -3.995234 4 C s 223 -3.899311 9 C s 535 2.330044 22 H s 128 2.187500 5 C py 98 -2.053230 4 C px 169 -2.038072 7 C s 194 2.029667 8 C s 277 -2.003165 11 C s 296 1.873038 11 C dxy Vector 413 Occ=0.000000D+00 E= 4.172378D+00 MO Center= -6.8D-01, -3.1D-01, -1.1D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 2.669113 11 C dxy 194 -2.413578 8 C s 254 2.378172 10 C py 93 -2.212866 4 C s 169 -2.187537 7 C s 224 -2.126976 9 C px 97 2.116216 4 C s 535 1.992713 22 H s 195 -1.933579 8 C px 269 -1.831891 10 C dyy Vector 414 Occ=0.000000D+00 E= 4.215652D+00 MO Center= -3.8D-01, -2.1D-02, -6.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.256528 5 C s 223 -6.593795 9 C s 195 4.635228 8 C px 224 4.389604 9 C px 194 4.005572 8 C s 277 -3.678195 11 C s 269 3.413155 10 C dyy 93 3.198278 4 C s 295 -3.099583 11 C dxx 122 -3.064999 5 C s Vector 415 Occ=0.000000D+00 E= 4.243320D+00 MO Center= -3.9D-01, -1.8D-01, -8.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 -3.956026 22 H s 194 3.926306 8 C s 223 -3.156878 9 C s 296 -3.161455 11 C dxy 298 2.980099 11 C dyy 277 2.163255 11 C s 112 -2.006203 4 C dxy 281 -1.965602 11 C s 114 -1.868618 4 C dyy 127 -1.840487 5 C px Vector 416 Occ=0.000000D+00 E= 4.249353D+00 MO Center= -1.7D-01, 2.9D-03, -5.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.654054 11 C s 252 -7.519997 10 C s 223 7.343616 9 C s 277 -4.162044 11 C s 126 -4.096198 5 C s 97 -4.073019 4 C s 269 2.992944 10 C dyy 98 -2.909809 4 C px 282 -2.575958 11 C px 295 -2.551678 11 C dxx Vector 417 Occ=0.000000D+00 E= 4.273193D+00 MO Center= -2.4D-01, -1.6D-01, -8.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.679951 11 C s 223 -1.773428 9 C s 266 1.717110 10 C dxx 194 1.668237 8 C s 426 -1.587021 16 N s 209 1.509833 8 C dxy 254 1.515779 10 C py 298 -1.337711 11 C dyy 208 -1.268056 8 C dxx 252 -1.235396 10 C s Vector 418 Occ=0.000000D+00 E= 4.292460D+00 MO Center= -9.4D-01, -2.2D-01, -1.6D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.550176 5 C s 252 -3.988710 10 C s 97 -3.636621 4 C s 196 2.959150 8 C py 535 -2.677938 22 H s 165 2.615962 7 C s 296 -2.538315 11 C dxy 128 2.260730 5 C py 430 2.080219 16 N s 197 1.910747 8 C pz Vector 419 Occ=0.000000D+00 E= 4.298041D+00 MO Center= -8.6D-01, 1.3D-01, -1.5D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.690610 7 C s 127 -2.830711 5 C px 535 2.738760 22 H s 298 -2.453868 11 C dyy 209 2.400208 8 C dxy 131 -2.044427 5 C px 190 2.018854 8 C s 430 1.982291 16 N s 128 -1.939929 5 C py 130 -1.944296 5 C s Vector 420 Occ=0.000000D+00 E= 4.307734D+00 MO Center= -3.0D-01, -6.2D-02, -1.1D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.946809 10 C s 194 -2.247077 8 C s 281 -2.199930 11 C s 97 2.118319 4 C s 535 2.067447 22 H s 169 1.952634 7 C s 126 -1.715473 5 C s 248 -1.573517 10 C s 296 1.578002 11 C dxy 99 1.528237 4 C py Vector 421 Occ=0.000000D+00 E= 4.340524D+00 MO Center= -2.2D-01, -2.5D-01, -2.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.701752 4 C s 281 -4.469986 11 C s 223 3.598094 9 C s 194 -2.942335 8 C s 252 -2.824596 10 C s 426 2.173924 16 N s 282 1.809306 11 C px 401 -1.795277 15 O s 248 1.709107 10 C s 114 -1.571487 4 C dyy Vector 422 Occ=0.000000D+00 E= 4.362013D+00 MO Center= -7.7D-01, -9.1D-02, -4.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 9.579802 10 C s 194 7.607289 8 C s 281 -7.593813 11 C s 126 -7.164260 5 C s 223 -7.116948 9 C s 97 6.549060 4 C s 196 -3.522960 8 C py 99 3.484538 4 C py 225 3.404427 9 C py 127 -3.233428 5 C px Vector 423 Occ=0.000000D+00 E= 4.381826D+00 MO Center= 3.2D-01, 9.4D-01, 1.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 4.137180 23 H s 254 -3.169702 10 C py 401 -3.098731 15 O s 224 2.690118 9 C px 223 2.179160 9 C s 282 -2.031517 11 C px 459 -1.862941 17 O s 128 1.797777 5 C py 252 -1.728755 10 C s 98 -1.687395 4 C px Vector 424 Occ=0.000000D+00 E= 4.400627D+00 MO Center= -3.1D-01, 4.1D-01, 6.4D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.552529 8 C s 252 -2.248664 10 C s 128 -2.010400 5 C py 238 1.785818 9 C dxy 459 -1.684291 17 O s 240 1.641126 9 C dyy 266 -1.631370 10 C dxx 224 1.558282 9 C px 546 1.511610 23 H s 126 -1.373801 5 C s Vector 425 Occ=0.000000D+00 E= 4.433343D+00 MO Center= -9.0D-01, 9.3D-02, -1.5D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.659175 5 C s 97 -7.689004 4 C s 281 3.726648 11 C s 99 -3.587190 4 C py 165 3.372742 7 C s 127 3.277000 5 C px 252 -2.754817 10 C s 169 2.684364 7 C s 546 -2.630251 23 H s 122 -2.530078 5 C s Vector 426 Occ=0.000000D+00 E= 4.444034D+00 MO Center= 1.1D-01, 1.2D+00, 2.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.178113 9 C s 252 -4.024146 10 C s 281 3.816509 11 C s 97 -3.676983 4 C s 194 -3.226426 8 C s 129 2.637367 5 C pz 269 -2.607807 10 C dyy 237 2.266095 9 C dxx 195 -1.779919 8 C px 225 -1.726470 9 C py Vector 427 Occ=0.000000D+00 E= 4.464364D+00 MO Center= -1.0D+00, 4.0D-01, -4.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.143415 8 C s 128 -5.496179 5 C py 223 -5.076497 9 C s 97 -4.623872 4 C s 196 -3.607402 8 C py 225 2.857269 9 C py 99 -2.560522 4 C py 238 -2.570960 9 C dxy 488 2.356646 18 O s 431 2.231048 16 N px Vector 428 Occ=0.000000D+00 E= 4.525979D+00 MO Center= -1.3D+00, 1.7D-01, -4.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.708468 5 C s 97 -7.493422 4 C s 194 -6.063357 8 C s 252 -5.443817 10 C s 196 4.967157 8 C py 129 4.680208 5 C pz 99 -3.907405 4 C py 127 3.875326 5 C px 223 3.738946 9 C s 122 -3.624671 5 C s Vector 429 Occ=0.000000D+00 E= 4.561749D+00 MO Center= -6.1D-01, 8.5D-03, -1.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.994494 8 C s 224 3.552684 9 C px 128 3.244800 5 C py 238 -3.115325 9 C dxy 98 -2.945870 4 C px 254 -2.957471 10 C py 223 -2.898531 9 C s 126 -2.832094 5 C s 195 2.454594 8 C px 282 -2.374867 11 C px Vector 430 Occ=0.000000D+00 E= 4.571891D+00 MO Center= 1.6D+00, -2.3D-01, 5.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 3.915974 10 C py 224 -3.412926 9 C px 225 3.277695 9 C py 281 3.167850 11 C s 267 -2.974220 10 C dxy 283 2.760621 11 C py 196 -2.306402 8 C py 223 2.160954 9 C s 316 2.077544 12 N py 93 1.904488 4 C s Vector 431 Occ=0.000000D+00 E= 4.610814D+00 MO Center= -4.6D-02, -3.2D-01, -1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.742544 4 C s 252 -3.791107 10 C s 282 3.234531 11 C px 254 3.152864 10 C py 98 2.536773 4 C px 126 2.521142 5 C s 283 2.371752 11 C py 430 -2.240326 16 N s 238 2.161968 9 C dxy 281 -2.151927 11 C s Vector 432 Occ=0.000000D+00 E= 4.642058D+00 MO Center= -7.4D-02, -5.5D-01, -3.3D-03, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 4.096831 11 C px 254 3.912923 10 C py 223 -3.522101 9 C s 112 3.384470 4 C dxy 238 -3.104845 9 C dxy 97 2.789667 4 C s 209 -2.483298 8 C dxy 397 2.466788 15 O s 194 -2.427834 8 C s 98 2.328386 4 C px Vector 433 Occ=0.000000D+00 E= 4.709034D+00 MO Center= -2.1D-01, -8.1D-02, -1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.310976 5 C s 281 7.567839 11 C s 194 -5.589508 8 C s 252 -5.243691 10 C s 296 -4.988210 11 C dxy 97 -4.647687 4 C s 209 3.343581 8 C dxy 225 -3.135656 9 C py 122 -3.105169 5 C s 269 2.898442 10 C dyy Vector 434 Occ=0.000000D+00 E= 4.818988D+00 MO Center= -1.0D+00, -6.6D-01, -9.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.433114 5 C s 194 -3.095327 8 C s 97 -2.929824 4 C s 122 -2.593825 5 C s 238 2.257974 9 C dxy 223 2.195293 9 C s 269 2.174051 10 C dyy 169 2.145043 7 C s 252 -2.133507 10 C s 209 2.091220 8 C dxy Vector 435 Occ=0.000000D+00 E= 4.844209D+00 MO Center= 9.1D-01, -1.1D-01, 1.2D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 3.783423 22 H s 126 3.488510 5 C s 266 2.912272 10 C dxx 298 -2.791476 11 C dyy 248 2.410710 10 C s 296 2.331918 11 C dxy 277 -1.991677 11 C s 281 -1.897733 11 C s 430 1.790973 16 N s 268 1.720848 10 C dxz Vector 436 Occ=0.000000D+00 E= 4.880547D+00 MO Center= -1.2D+00, 3.0D-01, -2.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.396991 16 N s 126 -2.471536 5 C s 39 -2.035561 2 N s 97 1.905808 4 C s 211 -1.895302 8 C dyy 114 1.787978 4 C dyy 190 -1.761217 8 C s 296 1.622499 11 C dxy 112 1.609241 4 C dxy 535 1.609845 22 H s Vector 437 Occ=0.000000D+00 E= 4.923763D+00 MO Center= 6.8D-01, -2.5D-01, 1.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.134673 12 N s 426 -3.022372 16 N s 97 2.282768 4 C s 39 -2.179979 2 N s 281 -2.037147 11 C s 194 1.818735 8 C s 112 1.733734 4 C dxy 296 1.685992 11 C dxy 269 -1.617822 10 C dyy 196 1.432954 8 C py Vector 438 Occ=0.000000D+00 E= 4.987283D+00 MO Center= -7.4D-01, -2.0D+00, -3.2D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.132471 4 C s 426 1.634675 16 N s 39 -1.255869 2 N s 223 -1.201270 9 C s 281 -1.197230 11 C s 195 1.165129 8 C px 49 -1.113106 2 N dxz 55 0.996492 2 N dxz 115 0.847294 4 C dyz 428 -0.798459 16 N py Vector 439 Occ=0.000000D+00 E= 4.992390D+00 MO Center= -1.3D-01, 1.0D+00, 2.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.898032 5 C s 223 1.881890 9 C s 194 -1.619743 8 C s 97 -1.602407 4 C s 225 -1.308188 9 C py 169 -1.295521 7 C s 253 1.292834 10 C px 310 -1.223693 12 N s 436 -1.025741 16 N dxz 442 0.977712 16 N dxz Vector 440 Occ=0.000000D+00 E= 5.011474D+00 MO Center= 1.0D+00, -7.1D-01, 3.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.118056 11 C s 169 -1.682963 7 C s 97 -1.605715 4 C s 98 -1.599654 4 C px 310 -1.218964 12 N s 326 1.164501 12 N dxz 254 1.153945 10 C py 320 -1.158155 12 N dxz 126 -1.125072 5 C s 282 -1.125207 11 C px Vector 441 Occ=0.000000D+00 E= 5.020000D+00 MO Center= 2.6D-01, -1.1D+00, 4.2D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.502575 11 C s 97 -2.147154 4 C s 310 -1.781307 12 N s 224 -1.598513 9 C px 253 1.378508 10 C px 98 -1.339271 4 C px 194 -1.316805 8 C s 254 1.121505 10 C py 51 1.111637 2 N dyz 57 -1.036885 2 N dyz Vector 442 Occ=0.000000D+00 E= 5.026479D+00 MO Center= 1.1D+00, 5.6D-02, 4.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.991270 9 C s 310 -2.481830 12 N s 254 -2.095858 10 C py 282 -1.882394 11 C px 253 1.657618 10 C px 195 -1.609402 8 C px 98 -1.501287 4 C px 194 -1.504268 8 C s 126 -1.218741 5 C s 99 1.087363 4 C py Vector 443 Occ=0.000000D+00 E= 5.038647D+00 MO Center= -1.3D+00, 1.7D+00, -8.0D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.599025 8 C s 438 1.453062 16 N dyz 444 -1.348745 16 N dyz 128 1.293131 5 C py 281 -1.030156 11 C s 97 1.017146 4 C s 224 0.881801 9 C px 254 -0.885859 10 C py 210 0.780463 8 C dxz 252 0.761046 10 C s Vector 444 Occ=0.000000D+00 E= 5.123921D+00 MO Center= 5.1D-01, -1.1D+00, 2.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -2.793437 5 C s 112 2.749861 4 C dxy 281 -2.555818 11 C s 296 2.555465 11 C dxy 39 2.291672 2 N s 430 2.105468 16 N s 287 1.703685 11 C py 343 1.704690 13 O s 314 -1.579444 12 N s 122 1.569377 5 C s Vector 445 Occ=0.000000D+00 E= 5.135480D+00 MO Center= -5.9D-01, 1.7D+00, 3.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.327304 5 C s 281 1.276961 11 C s 454 -1.217826 17 O pz 112 -1.024644 4 C dxy 296 -0.989605 11 C dxy 43 -0.974598 2 N s 450 0.970746 17 O pz 39 -0.933913 2 N s 14 0.796012 1 O s 458 0.770943 17 O pz Vector 446 Occ=0.000000D+00 E= 5.145555D+00 MO Center= 9.5D-01, -5.1D-01, 5.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.933174 9 C s 316 -1.371108 12 N py 133 -1.341390 5 C pz 194 -1.331798 8 C s 372 -1.324773 14 O s 343 1.140050 13 O s 228 1.006823 9 C px 195 -0.937192 8 C px 224 -0.837904 9 C px 9 -0.754520 1 O pz Vector 447 Occ=0.000000D+00 E= 5.152222D+00 MO Center= 5.9D-01, -1.9D+00, 2.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 1.548901 11 C dxy 223 -1.484327 9 C s 112 1.379085 4 C dxy 257 1.211877 10 C px 39 1.128908 2 N s 228 -0.998281 9 C px 9 -0.993223 1 O pz 459 0.857436 17 O s 169 0.828906 7 C s 5 0.796402 1 O pz Vector 448 Occ=0.000000D+00 E= 5.156959D+00 MO Center= 1.7D+00, 1.1D-01, 5.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.019856 2 N s 426 -1.963493 16 N s 223 1.842604 9 C s 250 1.695790 10 C py 267 -1.621866 10 C dxy 281 -1.608204 11 C s 316 -1.581025 12 N py 459 1.501606 17 O s 238 1.396325 9 C dxy 126 1.384458 5 C s Vector 449 Occ=0.000000D+00 E= 5.160310D+00 MO Center= -1.8D+00, -7.1D-01, -8.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.290288 9 C s 103 1.257766 4 C py 128 1.201937 5 C py 98 -1.161121 4 C px 281 1.122456 11 C s 67 1.007389 3 O pz 112 -0.992102 4 C dxy 104 0.975489 4 C pz 296 -0.934016 11 C dxy 310 -0.893356 12 N s Vector 450 Occ=0.000000D+00 E= 5.173991D+00 MO Center= -1.2D+00, 8.5D-01, -4.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 1.503311 16 N s 238 -1.490113 9 C dxy 128 1.468867 5 C py 223 -1.338113 9 C s 97 1.244233 4 C s 195 1.237981 8 C px 250 -1.148762 10 C py 126 -1.078119 5 C s 267 1.082602 10 C dxy 281 -1.026955 11 C s Vector 451 Occ=0.000000D+00 E= 5.175253D+00 MO Center= 1.7D+00, 2.3D-01, 4.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.026681 12 N s 257 -2.549924 10 C px 343 -2.536235 13 O s 39 2.045698 2 N s 286 1.833111 11 C px 296 1.837560 11 C dxy 316 1.704691 12 N py 44 1.626434 2 N px 126 -1.463030 5 C s 102 -1.437804 4 C px Vector 452 Occ=0.000000D+00 E= 5.180767D+00 MO Center= 8.9D-01, -3.4D-01, 3.8D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.500050 5 C s 426 -2.975687 16 N s 238 2.264525 9 C dxy 252 -2.191582 10 C s 169 -1.829355 7 C s 223 1.742477 9 C s 267 -1.722777 10 C dxy 254 1.711038 10 C py 250 1.589464 10 C py 43 -1.485931 2 N s Vector 453 Occ=0.000000D+00 E= 5.187876D+00 MO Center= -1.9D-01, 1.1D-01, -6.6D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 1.869552 11 C dxy 165 -1.567271 7 C s 112 1.465917 4 C dxy 343 -1.427331 13 O s 316 1.249374 12 N py 130 -1.223630 5 C s 230 -1.213111 9 C pz 252 -1.195551 10 C s 269 -1.188043 10 C dyy 201 1.162611 8 C pz Vector 454 Occ=0.000000D+00 E= 5.202677D+00 MO Center= -1.2D+00, -7.7D-01, -5.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.056531 5 C s 72 2.864717 3 O s 44 2.536464 2 N px 169 1.600207 7 C s 257 -1.472044 10 C px 286 1.407479 11 C px 431 1.393502 16 N px 43 -1.377170 2 N s 194 -1.357412 8 C s 102 -1.344389 4 C px Vector 455 Occ=0.000000D+00 E= 5.219512D+00 MO Center= -6.9D-01, 9.6D-01, -5.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.819448 16 N s 169 3.757325 7 C s 126 -3.081913 5 C s 488 -2.689021 18 O s 199 2.573592 8 C px 130 -2.546224 5 C s 133 1.991769 5 C pz 102 1.721072 4 C px 343 1.717863 13 O s 316 -1.703494 12 N py Vector 456 Occ=0.000000D+00 E= 5.230785D+00 MO Center= -6.3D-01, -2.6D-01, -9.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.802661 2 N s 72 -3.779423 3 O s 132 3.003424 5 C py 102 2.917232 4 C px 169 2.824040 7 C s 44 -2.795261 2 N px 488 2.698696 18 O s 343 2.364492 13 O s 316 -2.113360 12 N py 286 -2.044730 11 C px Vector 457 Occ=0.000000D+00 E= 5.231842D+00 MO Center= -5.7D-02, -1.5D+00, -3.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.359508 1 O s 44 -2.163512 2 N px 45 2.153079 2 N py 39 2.039625 2 N s 535 -1.990951 22 H s 132 1.872547 5 C py 43 -1.852779 2 N s 72 -1.840244 3 O s 126 -1.690534 5 C s 169 -1.586263 7 C s Vector 458 Occ=0.000000D+00 E= 5.249658D+00 MO Center= 1.7D+00, -8.3D-01, 7.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.997691 12 N s 430 -3.813162 16 N s 14 3.722086 1 O s 372 -3.737155 14 O s 43 -3.286697 2 N s 459 2.644691 17 O s 200 2.256716 8 C py 316 -2.206792 12 N py 44 -2.192468 2 N px 45 2.081506 2 N py Vector 459 Occ=0.000000D+00 E= 5.262618D+00 MO Center= -3.4D-01, 2.0D+00, 2.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 3.948123 17 O s 194 3.836745 8 C s 224 2.804077 9 C px 430 -2.492899 16 N s 432 -2.298478 16 N py 195 2.193325 8 C px 126 -1.971900 5 C s 254 -1.663069 10 C py 431 -1.540943 16 N px 132 -1.454077 5 C py Vector 460 Occ=0.000000D+00 E= 5.284488D+00 MO Center= -1.8D+00, 1.3D+00, -9.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -4.171671 18 O s 430 3.930194 16 N s 431 -3.075158 16 N px 126 2.063364 5 C s 132 -1.843420 5 C py 199 1.838311 8 C px 131 1.505609 5 C px 223 -1.498977 9 C s 228 -1.458033 9 C px 310 1.363218 12 N s Vector 461 Occ=0.000000D+00 E= 5.300283D+00 MO Center= -1.3D+00, -1.2D+00, -1.0D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.123196 2 N s 72 -3.433579 3 O s 126 2.768453 5 C s 223 -2.346547 9 C s 44 -2.058851 2 N px 430 -1.966617 16 N s 426 1.822867 16 N s 102 1.790887 4 C px 195 1.668124 8 C px 114 1.633392 4 C dyy Vector 462 Occ=0.000000D+00 E= 5.365887D+00 MO Center= 4.4D-01, -6.7D-01, 1.8D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.456483 5 C s 39 -5.354241 2 N s 310 -5.018716 12 N s 281 3.401477 11 C s 426 -3.332928 16 N s 122 -3.110958 5 C s 223 2.588821 9 C s 269 2.598366 10 C dyy 277 -2.407351 11 C s 314 2.319604 12 N s Vector 463 Occ=0.000000D+00 E= 5.514049D+00 MO Center= -7.5D-02, -1.3D+00, -5.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.218309 2 N s 310 -6.169558 12 N s 223 5.604345 9 C s 426 -4.042995 16 N s 99 3.679244 4 C py 225 -3.514649 9 C py 253 3.409064 10 C px 194 -3.246903 8 C s 43 -2.643581 2 N s 196 2.625851 8 C py Vector 464 Occ=0.000000D+00 E= 5.528220D+00 MO Center= -3.6D-01, 1.5D+00, 1.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 10.687117 16 N s 310 -4.587569 12 N s 196 -3.768233 8 C py 281 3.040869 11 C s 422 -2.467663 16 N s 223 -2.200852 9 C s 194 -2.132152 8 C s 430 -2.049083 16 N s 195 2.018280 8 C px 224 -1.986453 9 C px Vector 465 Occ=0.000000D+00 E= 5.577361D+00 MO Center= 5.8D-01, -1.7D-01, 3.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 2.790948 12 N dxy 267 2.436143 10 C dxy 126 2.139471 5 C s 54 -1.645068 2 N dxy 426 -1.643352 16 N s 196 1.540885 8 C py 128 1.360362 5 C py 223 -1.134002 9 C s 319 -1.098427 12 N dxy 114 1.090938 4 C dyy Vector 466 Occ=0.000000D+00 E= 5.580335D+00 MO Center= 1.9D+00, -2.8D-01, 6.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 -3.928327 12 N s 253 3.843925 10 C px 281 3.108708 11 C s 252 -2.999074 10 C s 169 -2.765918 7 C s 223 2.778656 9 C s 311 2.697209 12 N px 194 -2.578694 8 C s 97 -2.391598 4 C s 126 2.289311 5 C s Vector 467 Occ=0.000000D+00 E= 5.639548D+00 MO Center= -1.5D-01, 5.0D-01, 2.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 2.325032 16 N s 441 -2.302775 16 N dxy 253 2.056471 10 C px 169 1.915195 7 C s 209 1.814086 8 C dxy 196 -1.719275 8 C py 311 1.704263 12 N px 112 -1.638115 4 C dxy 428 -1.607335 16 N py 281 1.560578 11 C s Vector 468 Occ=0.000000D+00 E= 5.654770D+00 MO Center= -1.2D+00, -8.5D-01, -2.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.198617 9 C s 54 2.694546 2 N dxy 195 -2.426290 8 C px 99 2.395075 4 C py 41 2.068818 2 N py 441 2.038414 16 N dxy 196 1.980604 8 C py 428 1.835881 16 N py 194 -1.709840 8 C s 430 -1.610317 16 N s Vector 469 Occ=0.000000D+00 E= 5.740788D+00 MO Center= 4.1D-01, 3.5D-01, 3.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 4.106035 10 C dxy 325 3.164592 12 N dxy 209 2.709758 8 C dxy 112 2.665792 4 C dxy 225 -1.983603 9 C py 277 -1.968670 11 C s 296 1.974104 11 C dxy 43 1.913154 2 N s 126 1.898719 5 C s 97 -1.755221 4 C s Vector 470 Occ=0.000000D+00 E= 5.793255D+00 MO Center= -1.1D+00, -5.5D-01, -2.6D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.512830 5 C s 112 -3.695575 4 C dxy 122 -3.489899 5 C s 194 -3.477839 8 C s 296 -2.888437 11 C dxy 196 2.580619 8 C py 97 -2.406489 4 C s 252 -2.331217 10 C s 238 2.192729 9 C dxy 145 -2.151975 5 C dzz Vector 471 Occ=0.000000D+00 E= 5.989575D+00 MO Center= 8.4D-01, 2.2D+00, 7.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.043019 10 C s 225 3.975238 9 C py 196 -3.563073 8 C py 426 2.730100 16 N s 223 -2.260437 9 C s 401 -2.203999 15 O s 126 -2.101788 5 C s 546 1.991515 23 H s 254 1.956968 10 C py 394 -1.873363 15 O px Vector 472 Occ=0.000000D+00 E= 6.237684D+00 MO Center= 1.1D-02, 2.2D+00, 5.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.557356 8 C s 238 -2.117352 9 C dxy 252 2.055452 10 C s 224 1.958473 9 C px 223 -1.880072 9 C s 426 1.618792 16 N s 195 1.506477 8 C px 395 -1.481954 15 O py 196 -1.390202 8 C py 221 -1.375246 9 C py Vector 473 Occ=0.000000D+00 E= 6.336738D+00 MO Center= -4.6D-02, 1.7D+00, 4.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 2.451614 8 C dxy 430 -1.696215 16 N s 238 1.668752 9 C dxy 441 -1.622096 16 N dxy 252 -1.612382 10 C s 210 1.453091 8 C dxz 424 -1.399264 16 N py 310 -1.368165 12 N s 220 1.274746 9 C px 281 1.233063 11 C s Vector 474 Occ=0.000000D+00 E= 6.356440D+00 MO Center= 2.2D+00, 2.2D-01, 8.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 2.755074 9 C dxy 269 2.612823 10 C dyy 126 2.335682 5 C s 209 2.175576 8 C dxy 194 -2.097203 8 C s 223 1.968717 9 C s 252 -1.786101 10 C s 237 -1.645934 9 C dxx 327 -1.641743 12 N dyy 310 1.630512 12 N s Vector 475 Occ=0.000000D+00 E= 6.380734D+00 MO Center= -9.1D-01, -2.5D+00, -3.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -2.020418 2 N s 39 1.896406 2 N s 112 -1.666418 4 C dxy 53 -1.603742 2 N dxx 65 1.463269 3 O px 54 1.431676 2 N dxy 35 -1.355780 2 N s 111 1.341737 4 C dxx 37 1.295342 2 N py 113 1.282848 4 C dxz Vector 476 Occ=0.000000D+00 E= 6.476748D+00 MO Center= -1.8D+00, 2.0D+00, -1.7D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.858485 16 N px 481 1.732480 18 O px 488 1.452052 18 O s 440 -1.360271 16 N dxx 498 1.326621 18 O dxx 459 -1.177939 17 O s 223 1.057727 9 C s 196 -0.972594 8 C py 500 0.976246 18 O dxz 477 -0.922625 18 O px Vector 477 Occ=0.000000D+00 E= 6.505042D+00 MO Center= 1.1D+00, -1.0D+00, 3.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 1.654059 12 N py 325 1.517362 12 N dxy 36 1.206979 2 N px 337 1.019250 13 O py 372 0.952880 14 O s 354 -0.933805 13 O dxy 366 0.887391 14 O py 98 -0.875727 4 C px 312 0.879393 12 N py 14 -0.867516 1 O s Vector 478 Occ=0.000000D+00 E= 6.518126D+00 MO Center= 7.0D-01, -1.8D+00, 1.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.739692 5 C s 308 1.507943 12 N py 325 1.453364 12 N dxy 36 -1.442373 2 N px 98 1.444524 4 C px 281 -1.406771 11 C s 14 1.095254 1 O s 40 -1.052494 2 N px 54 1.057441 2 N dxy 277 -1.050789 11 C s Vector 479 Occ=0.000000D+00 E= 6.859015D+00 MO Center= -7.3D-01, -3.5D+00, -2.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.126647 1 O dxz 22 0.805724 1 O dyz 223 0.597712 9 C s 18 -0.565854 1 O dxx 23 0.556499 1 O dzz 26 -0.550046 1 O dxz 80 -0.537143 3 O dyz 97 -0.457589 4 C s 169 -0.426518 7 C s 28 -0.402239 1 O dyz Vector 480 Occ=0.000000D+00 E= 6.872708D+00 MO Center= 3.1D+00, -4.9D-01, 1.2D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 1.177543 12 N s 378 1.045216 14 O dxz 380 0.915501 14 O dyz 314 0.881440 12 N s 97 0.798155 4 C s 253 -0.737724 10 C px 281 -0.737637 11 C s 169 0.714459 7 C s 223 -0.611106 9 C s 351 0.579669 13 O dyz Vector 481 Occ=0.000000D+00 E= 6.873460D+00 MO Center= -5.0D-01, 2.7D+00, 5.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.189894 17 O dxz 126 0.951140 5 C s 169 -0.740538 7 C s 407 0.684302 15 O dxz 471 -0.593188 17 O dxz 467 -0.565455 17 O dyz 252 -0.528964 10 C s 281 0.503577 11 C s 409 -0.492103 15 O dyz 133 -0.430523 5 C pz Vector 482 Occ=0.000000D+00 E= 6.895535D+00 MO Center= -2.0D+00, -1.7D+00, -7.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.431981 3 O dyz 86 -0.737732 3 O dyz 128 0.714902 5 C py 98 -0.613631 4 C px 22 0.565139 1 O dyz 496 0.554182 18 O dyz 77 -0.546702 3 O dxy 194 -0.457491 8 C s 200 0.431382 8 C py 281 0.429599 11 C s Vector 483 Occ=0.000000D+00 E= 6.904260D+00 MO Center= -2.2D+00, 1.1D+00, -4.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 496 -1.147431 18 O dyz 252 -1.086948 10 C s 169 1.047701 7 C s 281 1.011298 11 C s 223 0.981729 9 C s 97 -0.926602 4 C s 126 0.894383 5 C s 80 0.802461 3 O dyz 131 0.715945 5 C px 148 0.661746 6 H s Vector 484 Occ=0.000000D+00 E= 6.911003D+00 MO Center= 3.2D+00, 3.3D-01, 9.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.687518 11 C s 349 1.081120 13 O dxz 546 -1.069438 23 H s 254 0.962494 10 C py 401 0.855099 15 O s 252 -0.847718 10 C s 267 0.686064 10 C dxy 312 -0.688987 12 N py 378 0.633300 14 O dxz 283 0.614320 11 C py Vector 485 Occ=0.000000D+00 E= 6.954622D+00 MO Center= 3.0D+00, 2.2D-01, 8.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 2.660816 12 N s 126 -2.053202 5 C s 253 -1.362220 10 C px 310 1.253767 12 N s 281 -0.928349 11 C s 349 -0.904104 13 O dxz 195 -0.842834 8 C px 252 -0.815037 10 C s 535 -0.809873 22 H s 257 -0.786712 10 C px Vector 486 Occ=0.000000D+00 E= 6.969853D+00 MO Center= 5.0D-02, -3.0D+00, 6.5D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.109792 2 N s 194 -1.652025 8 C s 223 1.635351 9 C s 252 -1.560112 10 C s 253 1.499574 10 C px 281 1.466784 11 C s 126 -1.088082 5 C s 20 -1.000862 1 O dxz 99 0.970362 4 C py 310 -0.954791 12 N s Vector 487 Occ=0.000000D+00 E= 6.981107D+00 MO Center= 2.5D+00, -8.4D-01, 9.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.420114 11 C s 97 -2.374251 4 C s 43 1.876571 2 N s 223 -1.654161 9 C s 98 -1.503202 4 C px 312 -1.380370 12 N py 254 1.274795 10 C py 128 1.183635 5 C py 169 1.075847 7 C s 195 1.073311 8 C px Vector 488 Occ=0.000000D+00 E= 7.026730D+00 MO Center= -2.0D+00, 2.1D+00, -2.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 2.137732 16 N s 165 2.083682 7 C s 223 -2.091159 9 C s 195 1.675553 8 C px 169 1.616385 7 C s 99 -1.388754 4 C py 98 1.324727 4 C px 128 -1.251504 5 C py 426 1.175801 16 N s 129 1.167354 5 C pz Vector 489 Occ=0.000000D+00 E= 7.035836D+00 MO Center= -1.7D+00, -1.9D+00, -6.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.395321 11 C s 165 -1.894233 7 C s 98 -1.793518 4 C px 169 -1.690922 7 C s 196 -1.689956 8 C py 128 -1.459185 5 C py 129 -1.466463 5 C pz 194 1.390062 8 C s 43 -1.295092 2 N s 41 -1.205736 2 N py Vector 490 Occ=0.000000D+00 E= 7.043127D+00 MO Center= -1.8D+00, 1.8D+00, -1.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 2.345512 5 C py 169 -1.602910 7 C s 223 1.534868 9 C s 99 1.466573 4 C py 430 -1.377543 16 N s 194 -1.327821 8 C s 196 1.286700 8 C py 225 -1.166174 9 C py 496 1.081403 18 O dyz 130 0.942006 5 C s Vector 491 Occ=0.000000D+00 E= 7.054470D+00 MO Center= -1.5D+00, -2.9D+00, -5.9D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.747871 5 C py 22 -1.090557 1 O dyz 196 1.070543 8 C py 194 -0.887234 8 C s 97 0.811069 4 C s 28 0.742383 1 O dyz 99 0.731383 4 C py 81 0.674575 3 O dzz 78 0.664159 3 O dxz 225 -0.625746 9 C py Vector 492 Occ=0.000000D+00 E= 7.064166D+00 MO Center= 3.2D+00, -3.3D-01, 1.1D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.943157 13 O dxz 380 0.789667 14 O dyz 252 0.772685 10 C s 310 -0.772950 12 N s 281 0.748388 11 C s 377 -0.726825 14 O dxy 351 0.695092 13 O dyz 355 -0.680726 13 O dxz 269 0.668736 10 C dyy 97 -0.657280 4 C s Vector 493 Occ=0.000000D+00 E= 7.075543D+00 MO Center= -1.3D+00, 2.4D+00, 1.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 467 0.907468 17 O dyz 494 -0.863486 18 O dxz 409 -0.617504 15 O dyz 473 -0.603457 17 O dyz 500 0.568903 18 O dxz 169 0.515964 7 C s 497 -0.471182 18 O dzz 281 0.464570 11 C s 429 -0.446470 16 N pz 415 0.432042 15 O dyz Vector 494 Occ=0.000000D+00 E= 7.088333D+00 MO Center= -1.1D+00, -2.5D+00, -4.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.979189 3 O dxz 169 -0.979922 7 C s 22 0.827936 1 O dyz 165 -0.703449 7 C s 84 -0.661886 3 O dxz 20 -0.644363 1 O dxz 100 -0.632590 4 C pz 42 0.575791 2 N pz 133 -0.576730 5 C pz 126 -0.565394 5 C s Vector 495 Occ=0.000000D+00 E= 7.100815D+00 MO Center= 8.2D-01, 1.8D+00, 7.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.139930 7 C s 409 1.045350 15 O dyz 281 -1.031294 11 C s 126 0.894439 5 C s 130 -0.762895 5 C s 415 -0.755068 15 O dyz 407 0.722946 15 O dxz 406 -0.704473 15 O dxy 133 0.699518 5 C pz 43 0.647298 2 N s Vector 496 Occ=0.000000D+00 E= 7.108178D+00 MO Center= 9.9D-02, 2.1D+00, 5.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.145284 11 C s 254 1.086798 10 C py 407 0.925768 15 O dxz 409 -0.745930 15 O dyz 465 -0.708786 17 O dxz 224 -0.671632 9 C px 413 -0.630611 15 O dxz 494 0.626378 18 O dxz 128 -0.607523 5 C py 196 -0.555946 8 C py Vector 497 Occ=0.000000D+00 E= 7.117810D+00 MO Center= 2.6D+00, 2.3D-01, 9.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 -2.991885 10 C py 223 2.940976 9 C s 281 -2.658438 11 C s 225 -1.315990 9 C py 224 1.020127 9 C px 283 -1.021887 11 C py 312 0.990860 12 N py 351 -0.821784 13 O dyz 282 -0.797949 11 C px 349 -0.729348 13 O dxz Vector 498 Occ=0.000000D+00 E= 7.174057D+00 MO Center= 2.4D+00, -6.6D-01, 7.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.154809 11 C s 97 -0.950379 4 C s 223 -0.837034 9 C s 351 0.702357 13 O dyz 377 0.615478 14 O dxy 312 0.609443 12 N py 195 0.574187 8 C px 350 -0.541460 13 O dyy 128 0.534616 5 C py 165 0.533240 7 C s Vector 499 Occ=0.000000D+00 E= 7.187348D+00 MO Center= -5.2D-01, -2.5D+00, -2.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.189922 11 C s 97 -1.611777 4 C s 126 1.603658 5 C s 283 1.376546 11 C py 128 -1.325904 5 C py 252 -1.304671 10 C s 254 1.283591 10 C py 99 -1.199586 4 C py 77 1.133956 3 O dxy 196 -1.028803 8 C py Vector 500 Occ=0.000000D+00 E= 7.201871D+00 MO Center= -1.6D+00, 2.6D+00, 2.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.827367 8 C s 128 -1.284637 5 C py 493 1.270798 18 O dxy 464 -1.115916 17 O dxy 499 -0.942142 18 O dxy 470 0.863679 17 O dxy 223 -0.815995 9 C s 455 -0.801007 17 O s 224 0.792178 9 C px 99 -0.783461 4 C py Vector 501 Occ=0.000000D+00 E= 7.259575D+00 MO Center= -8.3D-01, 2.7D+00, 3.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.203707 16 N s 455 -1.908108 17 O s 238 1.158924 9 C dxy 195 1.145891 8 C px 126 1.096838 5 C s 223 -0.953082 9 C s 209 0.816573 8 C dxy 474 0.797210 17 O dzz 465 0.786682 17 O dxz 190 -0.727386 8 C s Vector 502 Occ=0.000000D+00 E= 7.302156D+00 MO Center= 2.1D+00, -2.0D-01, 8.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 2.432654 12 N s 311 -1.927799 12 N px 253 -1.780536 10 C px 169 1.547533 7 C s 281 -1.397975 11 C s 314 1.170521 12 N s 430 1.074069 16 N s 39 1.064010 2 N s 130 -0.975596 5 C s 43 0.948310 2 N s Vector 503 Occ=0.000000D+00 E= 7.339195D+00 MO Center= -3.4D-01, -1.9D+00, -1.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.359738 2 N s 310 -3.011975 12 N s 99 2.865195 4 C py 97 -2.671484 4 C s 223 2.681019 9 C s 253 2.262666 10 C px 41 2.093233 2 N py 43 2.020492 2 N s 282 -1.542707 11 C px 194 -1.418243 8 C s Vector 504 Occ=0.000000D+00 E= 7.356058D+00 MO Center= -1.0D+00, 1.8D+00, 1.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.564469 16 N s 430 3.558045 16 N s 194 -2.537958 8 C s 195 2.351356 8 C px 397 2.353572 15 O s 428 -2.122443 16 N py 281 1.980575 11 C s 39 -1.956378 2 N s 128 1.581808 5 C py 196 -1.583469 8 C py Vector 505 Occ=0.000000D+00 E= 7.485664D+00 MO Center= 7.2D-01, 2.0D+00, 6.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 7.918028 15 O s 426 -4.613175 16 N s 225 -4.563200 9 C py 252 -4.481389 10 C s 196 3.401570 8 C py 398 -2.500729 15 O px 219 -2.357420 9 C s 240 -2.235713 9 C dyy 223 2.193977 9 C s 545 -2.134178 23 H s Vector 506 Occ=0.000000D+00 E= 7.507296D+00 MO Center= 2.2D+00, -4.8D-02, 9.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 3.805664 14 O s 223 3.558099 9 C s 397 3.294170 15 O s 339 -3.168581 13 O s 312 3.149480 12 N py 225 -3.027887 9 C py 196 2.437590 8 C py 254 -2.278359 10 C py 126 2.151724 5 C s 194 -1.821000 8 C s Vector 507 Occ=0.000000D+00 E= 7.515865D+00 MO Center= 2.9D-01, 5.3D-01, 4.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 3.908187 15 O s 281 3.482198 11 C s 126 2.745163 5 C s 225 -2.738129 9 C py 223 2.626354 9 C s 253 2.610370 10 C px 368 -2.286823 14 O s 194 -2.258588 8 C s 196 2.032376 8 C py 484 -1.941678 18 O s Vector 508 Occ=0.000000D+00 E= 7.528173D+00 MO Center= 1.7D+00, -5.8D-01, 5.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.029725 12 N s 339 2.658406 13 O s 368 2.484154 14 O s 253 -2.055078 10 C px 311 -2.040014 12 N px 68 -1.799932 3 O s 194 1.780258 8 C s 43 -1.653181 2 N s 10 -1.447993 1 O s 306 -1.445284 12 N s Vector 509 Occ=0.000000D+00 E= 7.529143D+00 MO Center= -4.1D-01, -6.2D-01, -3.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.792529 2 N s 10 2.477912 1 O s 339 2.091209 13 O s 68 2.073948 3 O s 455 -1.743037 17 O s 426 1.726095 16 N s 430 -1.679115 16 N s 312 -1.573785 12 N py 484 -1.550811 18 O s 397 -1.498729 15 O s Vector 510 Occ=0.000000D+00 E= 7.561158D+00 MO Center= -1.3D+00, -3.4D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 3.799734 1 O s 68 -3.756879 3 O s 223 3.724637 9 C s 455 -3.398389 17 O s 98 3.138200 4 C px 484 3.148602 18 O s 40 -3.102762 2 N px 195 -3.047247 8 C px 281 -2.732576 11 C s 427 2.436981 16 N px Vector 511 Occ=0.000000D+00 E= 7.582099D+00 MO Center= -1.5D+00, 1.5D-01, -2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.525891 5 C s 281 -4.125369 11 C s 455 4.022086 17 O s 484 -3.975444 18 O s 223 -3.839050 9 C s 98 3.797120 4 C px 195 3.742507 8 C px 10 3.693099 1 O s 68 -3.583158 3 O s 427 -3.504668 16 N px Vector 512 Occ=0.000000D+00 E= 7.658761D+00 MO Center= -3.3D-02, 2.6D+00, 5.7D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 -2.940022 18 O s 430 -2.899047 16 N s 194 2.824290 8 C s 427 -2.341862 16 N px 126 2.217311 5 C s 223 -1.985989 9 C s 238 1.865675 9 C dxy 196 1.835807 8 C py 455 1.671833 17 O s 209 1.576862 8 C dxy Vector 513 Occ=0.000000D+00 E= 7.688478D+00 MO Center= 9.6D-01, 2.3D+00, 8.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.093471 9 C px 195 2.589313 8 C px 399 2.368845 15 O py 412 -2.372882 15 O dxy 401 -2.344478 15 O s 545 -2.208351 23 H s 194 1.847625 8 C s 223 -1.853824 9 C s 551 -1.820437 23 H px 406 1.809949 15 O dxy Vector 514 Occ=0.000000D+00 E= 8.769325D+00 MO Center= 6.9D-01, -4.3D-01, 2.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.360211 11 C s 248 3.488053 10 C s 252 3.446053 10 C s 97 3.302940 4 C s 219 2.992581 9 C s 314 -2.741435 12 N s 223 2.405372 9 C s 281 2.321127 11 C s 93 2.242015 4 C s 169 2.166084 7 C s Vector 515 Occ=0.000000D+00 E= 8.807330D+00 MO Center= 1.6D-01, 2.3D-01, 1.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.148032 9 C s 194 4.079607 8 C s 223 3.338529 9 C s 97 -3.022316 4 C s 190 2.921634 8 C s 277 -2.866349 11 C s 93 -2.635283 4 C s 43 2.330021 2 N s 281 -2.286555 11 C s 430 -2.294257 16 N s Vector 516 Occ=0.000000D+00 E= 8.939262D+00 MO Center= -7.5D-02, 8.5D-03, -3.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.507805 10 C s 165 4.745888 7 C s 194 -3.822475 8 C s 248 3.444255 10 C s 97 -3.275410 4 C s 190 -3.163110 8 C s 430 2.820544 16 N s 169 2.742890 7 C s 43 2.671151 2 N s 93 -2.600541 4 C s Vector 517 Occ=0.000000D+00 E= 8.976066D+00 MO Center= -8.2D-01, -7.1D-02, -1.4D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.415432 7 C s 169 6.032352 7 C s 126 -5.660141 5 C s 161 4.211356 7 C s 252 -3.201891 10 C s 130 -2.652909 5 C s 182 -2.504437 7 C dyy 173 -2.485085 7 C dxx 176 -2.482340 7 C dyy 179 -2.483307 7 C dxx Vector 518 Occ=0.000000D+00 E= 9.009371D+00 MO Center= -1.2D+00, -8.9D-02, -9.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.075324 5 C s 122 4.302506 5 C s 169 3.837233 7 C s 161 3.235947 7 C s 140 -3.069284 5 C dxx 143 -3.015926 5 C dyy 145 -2.927982 5 C dzz 139 -2.805867 5 C dzz 134 -2.763846 5 C dxx 137 -2.753418 5 C dyy Vector 519 Occ=0.000000D+00 E= 9.040545D+00 MO Center= -3.9D-02, 1.8D-01, 7.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.419835 8 C s 223 -7.138838 9 C s 97 -4.763632 4 C s 281 3.708043 11 C s 190 2.955770 8 C s 93 -2.677925 4 C s 219 -2.597247 9 C s 252 2.523244 10 C s 277 2.212451 11 C s 211 -2.025936 8 C dyy Vector 520 Occ=0.000000D+00 E= 9.135524D+00 MO Center= 3.2D-01, -5.5D-01, 1.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.889273 11 C s 97 7.487368 4 C s 252 6.603195 10 C s 126 -5.397931 5 C s 223 -5.365255 9 C s 194 4.881594 8 C s 277 -3.028553 11 C s 93 2.387067 4 C s 248 2.235137 10 C s 300 1.811329 11 C dzz Vector 521 Occ=0.000000D+00 E= 1.283780D+01 MO Center= 1.3D+00, -8.8D-01, 4.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.994207 12 N s 306 5.409424 12 N s 39 -4.319561 2 N s 35 -3.890108 2 N s 318 -2.592599 12 N dxx 323 -2.596645 12 N dzz 321 -2.571128 12 N dyy 327 -2.174493 12 N dyy 329 -2.140724 12 N dzz 324 -2.118146 12 N dxx Vector 522 Occ=0.000000D+00 E= 1.285008D+01 MO Center= 1.6D-01, -9.6D-01, 9.4D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.386267 2 N s 35 4.684320 2 N s 310 4.426907 12 N s 306 3.970813 12 N s 426 -3.110187 16 N s 422 -2.724173 16 N s 47 -2.251894 2 N dxx 50 -2.257807 2 N dyy 52 -2.261262 2 N dzz 58 -1.909379 2 N dzz Vector 523 Occ=0.000000D+00 E= 1.287940D+01 MO Center= -1.4D+00, 1.3D+00, -9.9D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.506199 16 N s 422 5.890787 16 N s 39 3.655490 2 N s 434 -2.896403 16 N dxx 437 -2.903860 16 N dyy 439 -2.907953 16 N dzz 35 2.788523 2 N s 440 -2.523462 16 N dxx 445 -2.533611 16 N dzz 443 -2.492790 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.792194D+01 MO Center= 1.8D+00, -4.2D-01, 6.9D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.111270 12 N s 364 4.302156 14 O s 335 4.231437 13 O s 368 4.134364 14 O s 339 4.106673 13 O s 43 -3.810932 2 N s 343 -3.802037 13 O s 372 -3.102270 14 O s 257 -2.594972 10 C px 397 -2.509076 15 O s Vector 525 Occ=0.000000D+00 E= 1.794455D+01 MO Center= 1.8D-01, 1.7D+00, 5.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.770946 16 N s 314 -4.738911 12 N s 451 4.231779 17 O s 455 4.134719 17 O s 459 -3.758987 17 O s 397 -3.375917 15 O s 393 -3.332530 15 O s 480 3.198901 18 O s 484 3.070182 18 O s 364 -2.733335 14 O s Vector 526 Occ=0.000000D+00 E= 1.795546D+01 MO Center= -8.6D-01, -1.8D+00, -2.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.476484 2 N s 6 4.599843 1 O s 10 4.620242 1 O s 64 4.381213 3 O s 14 -4.253238 1 O s 68 4.218268 3 O s 430 3.849770 16 N s 72 -3.661918 3 O s 314 2.481982 12 N s 451 2.461461 17 O s Vector 527 Occ=0.000000D+00 E= 1.801943D+01 MO Center= -2.0D-01, 2.1D+00, 3.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.393448 15 O s 430 5.800163 16 N s 393 5.671024 15 O s 488 -4.780007 18 O s 484 4.530612 18 O s 480 4.302076 18 O s 223 3.359153 9 C s 405 -2.573781 15 O dxx 408 -2.573732 15 O dyy 410 -2.575930 15 O dzz Vector 528 Occ=0.000000D+00 E= 1.812800D+01 MO Center= 3.1D+00, -2.3D-01, 1.0D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 7.112129 13 O s 372 -6.957248 14 O s 339 -5.748396 13 O s 368 5.689931 14 O s 316 -5.295496 12 N py 335 -5.119981 13 O s 364 5.013834 14 O s 347 2.302771 13 O dxx 350 2.302151 13 O dyy 352 2.301243 13 O dzz Vector 529 Occ=0.000000D+00 E= 1.815079D+01 MO Center= -1.2D+00, -2.7D+00, -4.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.741792 1 O s 72 -7.696552 3 O s 68 5.936926 3 O s 10 -5.880224 1 O s 44 -5.423870 2 N px 6 -4.903984 1 O s 64 4.922534 3 O s 45 2.938875 2 N py 46 -2.305347 2 N pz 76 -2.247088 3 O dxx Vector 530 Occ=0.000000D+00 E= 1.818180D+01 MO Center= -1.5D+00, 2.4D+00, 6.7D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.229363 17 O s 488 -7.106500 18 O s 455 -6.317889 17 O s 484 5.671162 18 O s 451 -4.979238 17 O s 480 4.536396 18 O s 431 -4.447803 16 N px 432 -3.705259 16 N py 433 -2.783564 16 N pz 397 -2.513817 15 O s Vector 531 Occ=0.000000D+00 E= 3.554348D+01 MO Center= -1.2D+00, -5.8D-02, -2.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.688939 7 C s 169 5.918087 7 C s 161 5.249752 7 C s 157 -4.280155 7 C s 126 3.635767 5 C s 184 -2.944394 7 C dzz 182 -2.839241 7 C dyy 133 2.791642 5 C pz 179 -2.767139 7 C dxx 130 -2.656530 5 C s Vector 532 Occ=0.000000D+00 E= 3.566742D+01 MO Center= 4.0D-01, -3.8D-01, 1.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.539404 11 C s 194 4.180043 8 C s 97 3.922543 4 C s 252 3.796579 10 C s 126 3.694567 5 C s 169 2.975987 7 C s 219 2.916206 9 C s 273 -2.763776 11 C s 281 2.656413 11 C s 314 -2.447933 12 N s Vector 533 Occ=0.000000D+00 E= 3.610597D+01 MO Center= 5.1D-01, -6.6D-02, 2.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -4.246235 11 C s 219 4.163331 9 C s 223 4.027948 9 C s 277 -3.940376 11 C s 215 -2.956824 9 C s 273 2.815632 11 C s 237 -2.151446 9 C dxx 126 2.056041 5 C s 295 2.025320 11 C dxx 252 1.986970 10 C s Vector 534 Occ=0.000000D+00 E= 3.624218D+01 MO Center= -9.9D-02, 4.0D-01, -8.6D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.682195 8 C s 252 -6.133307 10 C s 126 -3.593221 5 C s 165 3.606703 7 C s 190 3.557696 8 C s 281 3.245825 11 C s 186 -3.098056 8 C s 248 -2.926322 10 C s 430 -2.712366 16 N s 244 2.552183 10 C s Vector 535 Occ=0.000000D+00 E= 3.636256D+01 MO Center= -1.6D-01, -5.2D-01, -8.6D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.424187 4 C s 223 5.295383 9 C s 194 -4.312716 8 C s 252 -4.144896 10 C s 93 3.885743 4 C s 89 -3.398300 4 C s 43 -3.331987 2 N s 281 -3.163113 11 C s 114 -2.926254 4 C dyy 116 -2.455955 4 C dzz Vector 536 Occ=0.000000D+00 E= 3.669355D+01 MO Center= -1.6D-01, -7.4D-02, -1.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.466729 5 C s 252 -5.049726 10 C s 223 4.442959 9 C s 122 4.222986 5 C s 281 3.791226 11 C s 248 -3.751623 10 C s 194 -3.665640 8 C s 165 -3.424486 7 C s 97 -3.377196 4 C s 118 -3.334540 5 C s Vector 537 Occ=0.000000D+00 E= 3.684351D+01 MO Center= -3.0D-01, -2.8D-02, -1.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.749807 5 C s 194 4.042996 8 C s 97 3.894459 4 C s 165 -3.694709 7 C s 223 -3.349889 9 C s 190 3.109992 8 C s 93 2.927438 4 C s 281 -2.891053 11 C s 219 -2.648407 9 C s 122 2.607454 5 C s Vector 538 Occ=0.000000D+00 E= 5.106970D+01 MO Center= -1.1D-01, -1.3D+00, -2.8D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.564224 2 N s 310 -4.319748 12 N s 35 4.175235 2 N s 31 -3.482542 2 N s 426 -2.918274 16 N s 306 -2.861456 12 N s 302 2.354387 12 N s 58 -2.180681 2 N dzz 56 -2.149490 2 N dyy 53 -2.121945 2 N dxx Vector 539 Occ=0.000000D+00 E= 5.113537D+01 MO Center= 9.7D-01, 6.1D-01, 5.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.495779 12 N s 426 -5.423321 16 N s 306 4.109779 12 N s 302 -3.419498 12 N s 422 -3.182861 16 N s 418 2.743296 16 N s 324 -2.128629 12 N dxx 329 -2.129013 12 N dzz 327 -2.081264 12 N dyy 323 -2.021256 12 N dzz Vector 540 Occ=0.000000D+00 E= 5.138522D+01 MO Center= -7.3D-01, 1.7D-01, -3.8D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.964909 16 N s 39 5.826274 2 N s 422 3.677238 16 N s 310 3.277592 12 N s 418 -3.208057 16 N s 35 3.070798 2 N s 31 -2.668511 2 N s 306 2.154244 12 N s 440 -2.130891 16 N dxx 445 -2.135967 16 N dzz Vector 541 Occ=0.000000D+00 E= 6.766932D+01 MO Center= 2.6D+00, -6.2D-01, 9.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 8.433394 12 N s 368 4.936162 14 O s 343 -4.719151 13 O s 339 4.641076 13 O s 372 -4.304610 14 O s 43 -3.903941 2 N s 257 -3.745823 10 C px 364 3.475162 14 O s 335 3.306312 13 O s 360 -2.931995 14 O s Vector 542 Occ=0.000000D+00 E= 6.779447D+01 MO Center= -6.6D-01, -9.5D-01, -9.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.862697 2 N s 68 4.147683 3 O s 430 -4.017349 16 N s 14 -3.946760 1 O s 10 3.874365 1 O s 314 3.540767 12 N s 72 -3.483322 3 O s 64 2.856609 3 O s 459 2.817584 17 O s 6 2.682191 1 O s Vector 543 Occ=0.000000D+00 E= 6.786584D+01 MO Center= -1.1D+00, 1.0D+00, 4.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.140328 16 N s 43 5.498675 2 N s 455 4.674833 17 O s 459 -4.629313 17 O s 484 3.639647 18 O s 488 -3.485452 18 O s 10 3.222138 1 O s 14 -3.219900 1 O s 451 3.178464 17 O s 223 -2.680699 9 C s Vector 544 Occ=0.000000D+00 E= 6.820494D+01 MO Center= -4.4D-01, 2.1D+00, 2.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -6.712559 18 O s 397 6.422422 15 O s 484 5.441101 18 O s 430 5.058725 16 N s 223 4.089733 9 C s 393 3.750655 15 O s 389 -3.301917 15 O s 480 3.268793 18 O s 431 -3.209558 16 N px 194 -2.834227 8 C s Vector 545 Occ=0.000000D+00 E= 6.839550D+01 MO Center= 3.1D+00, -2.1D-01, 1.1D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 8.082501 13 O s 372 -7.975710 14 O s 316 -6.153371 12 N py 339 -5.989760 13 O s 368 5.974290 14 O s 335 -3.556294 13 O s 364 3.516466 14 O s 331 3.062167 13 O s 360 -3.035134 14 O s 317 1.973930 12 N pz Vector 546 Occ=0.000000D+00 E= 6.854027D+01 MO Center= -1.2D+00, -2.9D+00, -4.8D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.978478 1 O s 72 -8.979484 3 O s 44 -6.393276 2 N px 68 6.381899 3 O s 10 -6.198843 1 O s 64 3.510153 3 O s 45 3.482992 2 N py 6 -3.422007 1 O s 60 -3.074278 3 O s 2 2.995229 1 O s Vector 547 Occ=0.000000D+00 E= 6.877252D+01 MO Center= -9.9D-01, 2.6D+00, 2.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.293851 17 O s 488 -7.039648 18 O s 455 -6.688841 17 O s 484 5.086887 18 O s 431 -4.677663 16 N px 397 -4.361033 15 O s 432 -4.257709 16 N py 451 -3.418770 17 O s 447 3.059997 17 O s 433 -3.031895 16 N pz center of mass -------------- x = 0.05350076 y = 0.00872169 z = 0.03825318 moments of inertia (a.u.) ------------------ 4072.794607569488 -1.925627850490 -1069.055492097212 -1.925627850490 3657.808641133601 -349.667870586594 -1069.055492097212 -349.667870586594 6353.556614266477 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 -0.266143 -1.341221 -1.341221 2.416298 1 0 1 0 0.277211 -0.612691 -0.612691 1.502593 1 0 0 1 -0.546059 0.666639 0.666639 -1.879337 2 2 0 0 -106.253604 -807.414407 -807.414407 1508.575210 2 1 1 0 0.471192 0.676748 0.676748 -0.882304 2 1 0 1 -10.094962 -282.973791 -282.973791 555.852620 2 0 2 0 -107.204539 -913.170185 -913.170185 1719.135832 2 0 1 1 -2.306131 -89.858131 -89.858131 177.410130 2 0 0 2 -76.219978 -230.025420 -230.025420 383.830862 Line search: step= 1.00 grad=-1.1D-03 hess= 4.0D-04 energy= -961.312565 mode=downhill new step= 1.36 predicted energy= -961.312618 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 8 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.47933936 -3.67662077 -0.18415183 2 N 7.0000 -1.11288361 -2.64935606 -0.47130835 3 O 8.0000 -2.26261082 -2.67552456 -0.94067955 4 C 6.0000 -0.51867337 -1.36999447 -0.26117830 5 C 6.0000 -1.26255915 -0.15120060 -0.73803033 6 H 1.0000 -2.30431684 -0.22837548 -0.43060358 7 C 6.0000 -1.24353647 -0.03348951 -2.27708852 8 C 6.0000 -0.68307879 1.07825716 -0.07284694 9 C 6.0000 0.63914559 1.13660816 0.41742103 10 C 6.0000 1.38155820 -0.07776463 0.49586083 11 C 6.0000 0.72266051 -1.30993234 0.28453812 12 N 7.0000 2.73015735 -0.11069897 0.94611558 13 O 8.0000 3.43871501 0.89190954 0.80087141 14 O 8.0000 3.15755380 -1.16941614 1.44210569 15 O 8.0000 1.14774005 2.26072164 0.88178885 16 N 7.0000 -1.48295428 2.19937377 -0.03565741 17 O 8.0000 -1.04127616 3.29731943 0.47263253 18 O 8.0000 -2.63622567 2.14951865 -0.49664766 19 H 1.0000 -1.71196371 -0.90886790 -2.71991526 20 H 1.0000 -0.21561788 0.03928613 -2.63722320 21 H 1.0000 -1.78887459 0.85655283 -2.58334276 22 H 1.0000 1.23647903 -2.21693036 0.56128161 23 H 1.0000 0.38512221 2.91844743 0.81995454 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1269.5797370214 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 2.5522984687 1.4995142180 -1.9206969125 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.95425E-07 Largest S eigenvalue : 5.68663E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.95D-07 1.01D-06 1.32D-06 2.00D-06 3.98D-06 5.69D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 13243.5 Time prior to 1st pass: 13243.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.3115270159 -2.23D+03 2.33D-04 7.87D-03 13334.2 d= 0,ls=0.0,diis 2 -961.3125953524 -1.07D-03 4.15D-05 1.59D-04 13425.5 d= 0,ls=0.0,diis 3 -961.3125805931 1.48D-05 3.03D-05 3.36D-04 13515.7 d= 0,ls=0.0,diis 4 -961.3126115019 -3.09D-05 1.17D-05 5.75D-05 13607.2 d= 0,ls=0.0,diis 5 -961.3126168301 -5.33D-06 4.22D-06 1.05D-05 13700.3 d= 0,ls=0.0,diis 6 -961.3126178115 -9.81D-07 1.67D-06 6.41D-07 13790.1 Total DFT energy = -961.312617811503 One electron energy = -3853.297284602643 Coulomb energy = 1743.651585352995 Exchange-Corr. energy = -121.246655583222 Nuclear repulsion energy = 1269.579737021366 Numeric. integr. density = 125.999984488508 Total iterative time = 546.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.906094D+01 MO Center= 1.1D+00, 2.3D+00, 8.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552720 15 O s 389 0.463111 15 O s 397 0.047642 15 O s 223 0.028672 9 C s Vector 2 Occ=2.000000D+00 E=-1.904076D+01 MO Center= -2.3D+00, -2.7D+00, -9.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552702 3 O s 60 0.463228 3 O s 72 -0.059028 3 O s 68 0.045783 3 O s 43 0.038902 2 N s 44 -0.030449 2 N px Vector 3 Occ=2.000000D+00 E=-1.903925D+01 MO Center= -1.0D+00, 3.3D+00, 4.7D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552717 17 O s 447 0.463196 17 O s 459 -0.061054 17 O s 455 0.047843 17 O s 430 0.045324 16 N s Vector 4 Occ=2.000000D+00 E=-1.903692D+01 MO Center= -4.8D-01, -3.7D+00, -1.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552701 1 O s 2 0.463235 1 O s 14 -0.060174 1 O s 10 0.045855 1 O s 43 0.043727 2 N s Vector 5 Occ=2.000000D+00 E=-1.903620D+01 MO Center= -2.6D+00, 2.1D+00, -5.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552706 18 O s 476 0.463216 18 O s 488 -0.059459 18 O s 484 0.046747 18 O s 430 0.043107 16 N s 431 -0.028233 16 N px Vector 6 Occ=2.000000D+00 E=-1.903595D+01 MO Center= 3.4D+00, 8.9D-01, 8.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552691 13 O s 331 0.463261 13 O s 343 -0.056372 13 O s 339 0.044143 13 O s 314 0.038909 12 N s 316 0.028409 12 N py Vector 7 Occ=2.000000D+00 E=-1.903394D+01 MO Center= 3.2D+00, -1.2D+00, 1.4D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552694 14 O s 360 0.463261 14 O s 372 -0.053721 14 O s 368 0.044108 14 O s 314 0.039062 12 N s 316 -0.025802 12 N py Vector 8 Occ=2.000000D+00 E=-1.443387D+01 MO Center= -1.1D+00, -2.6D+00, -4.7D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559276 2 N s 31 0.457653 2 N s 39 0.054093 2 N s Vector 9 Occ=2.000000D+00 E=-1.443334D+01 MO Center= 2.7D+00, -1.1D-01, 9.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559278 12 N s 302 0.457660 12 N s 310 0.050982 12 N s Vector 10 Occ=2.000000D+00 E=-1.442898D+01 MO Center= -1.5D+00, 2.2D+00, -3.6D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559284 16 N s 418 0.457623 16 N s 426 0.054979 16 N s Vector 11 Occ=2.000000D+00 E=-1.018199D+01 MO Center= 6.4D-01, 1.1D+00, 4.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565311 9 C s 215 0.452717 9 C s 223 0.038325 9 C s 219 0.037650 9 C s Vector 12 Occ=2.000000D+00 E=-1.012211D+01 MO Center= 1.4D+00, -7.8D-02, 5.0D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.565164 10 C s 244 0.452392 10 C s 252 0.058623 10 C s 248 0.033750 10 C s 314 -0.028909 12 N s Vector 13 Occ=2.000000D+00 E=-1.012116D+01 MO Center= -6.8D-01, 1.1D+00, -7.3D-02, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565222 8 C s 186 0.452421 8 C s 194 0.059881 8 C s 190 0.031600 8 C s Vector 14 Occ=2.000000D+00 E=-1.011931D+01 MO Center= -5.2D-01, -1.4D+00, -2.6D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565023 4 C s 89 0.452288 4 C s 97 0.064311 4 C s 43 -0.033201 2 N s 93 0.031207 4 C s Vector 15 Occ=2.000000D+00 E=-1.010566D+01 MO Center= 7.2D-01, -1.3D+00, 2.8D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564890 11 C s 273 0.452426 11 C s 277 0.040671 11 C s 281 0.034630 11 C s Vector 16 Occ=2.000000D+00 E=-1.010336D+01 MO Center= -1.3D+00, -1.5D-01, -7.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565319 5 C s 118 0.452503 5 C s 126 0.041160 5 C s 122 0.036353 5 C s 165 -0.025942 7 C s Vector 17 Occ=2.000000D+00 E=-1.006622D+01 MO Center= -1.2D+00, -3.3D-02, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565197 7 C s 157 0.452917 7 C s 165 0.065282 7 C s 161 0.030978 7 C s 169 0.028238 7 C s Vector 18 Occ=2.000000D+00 E=-1.104144D+00 MO Center= -1.2D+00, -2.9D+00, -5.1D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.392623 2 N s 64 0.265668 3 O s 6 0.260202 1 O s 10 0.156919 1 O s 39 0.156929 2 N s 68 0.156263 3 O s 31 -0.139742 2 N s 43 0.102005 2 N s 30 -0.092501 2 N s 60 -0.091260 3 O s Vector 19 Occ=2.000000D+00 E=-1.102126D+00 MO Center= 3.0D+00, -1.0D-01, 1.0D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.391808 12 N s 335 0.267449 13 O s 364 0.256073 14 O s 310 0.167196 12 N s 339 0.155056 13 O s 368 0.151558 14 O s 302 -0.139863 12 N s 314 0.104822 12 N s 301 -0.092583 12 N s 331 -0.091678 13 O s Vector 20 Occ=2.000000D+00 E=-1.094302D+00 MO Center= -1.6D+00, 2.4D+00, -4.1D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.388227 16 N s 480 0.273958 18 O s 451 0.244206 17 O s 484 0.169789 18 O s 426 0.165998 16 N s 455 0.142416 17 O s 418 -0.138080 16 N s 430 0.115580 16 N s 476 -0.094592 18 O s 417 -0.091263 16 N s Vector 21 Occ=2.000000D+00 E=-9.859805D-01 MO Center= 7.8D-01, 2.1D+00, 7.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.477613 15 O s 397 0.333385 15 O s 389 -0.162772 15 O s 219 0.158923 9 C s 223 0.147349 9 C s 388 -0.105424 15 O s 480 -0.101399 18 O s 225 -0.091766 9 C py 252 -0.086124 10 C s 484 -0.076441 18 O s Vector 22 Occ=2.000000D+00 E=-9.292562D-01 MO Center= -1.3D+00, -3.0D+00, -5.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.357448 1 O s 64 -0.354527 3 O s 10 0.269596 1 O s 68 -0.267616 3 O s 36 0.168731 2 N px 2 -0.122555 1 O s 60 0.121412 3 O s 32 0.117783 2 N px 37 -0.095529 2 N py 1 -0.079367 1 O s Vector 23 Occ=2.000000D+00 E=-9.253409D-01 MO Center= 3.0D+00, -1.1D-01, 1.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 364 -0.357231 14 O s 335 0.352799 13 O s 368 -0.256753 14 O s 339 0.250723 13 O s 308 0.195055 12 N py 304 0.136580 12 N py 360 0.121836 14 O s 331 -0.120099 13 O s 359 0.078907 14 O s 330 -0.077802 13 O s Vector 24 Occ=2.000000D+00 E=-9.154880D-01 MO Center= -1.4D+00, 2.5D+00, 8.7D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.376332 17 O s 480 -0.321766 18 O s 455 0.285356 17 O s 484 -0.249322 18 O s 423 0.138860 16 N px 447 -0.128383 17 O s 393 -0.116692 15 O s 476 0.110273 18 O s 424 0.101175 16 N py 419 0.096202 16 N px Vector 25 Occ=2.000000D+00 E=-7.902988D-01 MO Center= -4.7D-02, -1.8D-01, -2.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.219519 4 C s 248 0.198880 10 C s 190 0.195610 8 C s 277 0.196299 11 C s 122 0.174259 5 C s 219 0.136070 9 C s 393 -0.103316 15 O s 89 -0.080734 4 C s 397 -0.078909 15 O s 194 0.075821 8 C s Vector 26 Occ=2.000000D+00 E=-7.341919D-01 MO Center= -8.8D-02, 7.0D-01, 1.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.258598 8 C s 248 -0.207234 10 C s 430 -0.173469 16 N s 277 -0.160449 11 C s 422 0.137741 16 N s 480 -0.136031 18 O s 451 -0.132441 17 O s 424 -0.123492 16 N py 484 -0.116992 18 O s 194 0.114076 8 C s Vector 27 Occ=2.000000D+00 E=-7.214817D-01 MO Center= 1.1D-01, -7.1D-01, 4.7D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.257056 4 C s 248 -0.202763 10 C s 43 -0.154341 2 N s 219 -0.147760 9 C s 37 0.125585 2 N py 35 0.119193 2 N s 314 0.119525 12 N s 64 -0.118525 3 O s 252 -0.115469 10 C s 6 -0.111051 1 O s Vector 28 Occ=2.000000D+00 E=-6.529278D-01 MO Center= -1.0D+00, -1.1D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.293068 7 C s 122 0.242503 5 C s 422 -0.134362 16 N s 169 0.119373 7 C s 43 0.116989 2 N s 430 0.116074 16 N s 35 -0.111551 2 N s 451 0.109119 17 O s 157 -0.106857 7 C s 277 -0.099773 11 C s Vector 29 Occ=2.000000D+00 E=-6.202806D-01 MO Center= 7.7D-01, -1.2D-01, 3.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.219283 12 N s 219 -0.175895 9 C s 307 -0.146789 12 N px 335 -0.144581 13 O s 249 0.143427 10 C px 277 -0.143684 11 C s 364 -0.144144 14 O s 35 0.133979 2 N s 368 -0.131172 14 O s 339 -0.129119 13 O s Vector 30 Occ=2.000000D+00 E=-5.966561D-01 MO Center= 2.1D-01, -2.5D-01, 1.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 -0.284564 11 C s 219 0.278944 9 C s 35 0.168350 2 N s 250 0.125348 10 C py 64 -0.123912 3 O s 393 -0.114528 15 O s 68 -0.113034 3 O s 223 0.104378 9 C s 273 0.102681 11 C s 395 -0.094904 15 O py Vector 31 Occ=2.000000D+00 E=-5.512447D-01 MO Center= -7.6D-01, 1.4D-01, -1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.305463 7 C s 122 -0.206555 5 C s 422 0.114963 16 N s 157 -0.107501 7 C s 165 0.101847 7 C s 306 -0.097860 12 N s 219 0.096631 9 C s 126 -0.095169 5 C s 125 -0.094496 5 C pz 455 -0.093780 17 O s Vector 32 Occ=2.000000D+00 E=-5.107214D-01 MO Center= -3.1D-01, 1.4D+00, 1.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.200989 16 N s 480 -0.170036 18 O s 484 -0.166539 18 O s 395 -0.150012 15 O py 220 0.148532 9 C px 190 -0.144991 8 C s 194 -0.129644 8 C s 455 -0.125379 17 O s 426 0.121983 16 N s 122 0.115321 5 C s Vector 33 Occ=2.000000D+00 E=-4.783775D-01 MO Center= 7.0D-01, -6.1D-01, 2.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.219187 12 N s 35 -0.184038 2 N s 339 -0.181992 13 O s 248 -0.177965 10 C s 68 0.173198 3 O s 335 -0.172876 13 O s 64 0.160372 3 O s 368 -0.158991 14 O s 364 -0.149403 14 O s 93 0.140860 4 C s Vector 34 Occ=2.000000D+00 E=-4.524428D-01 MO Center= -2.9D-01, -2.1D-01, 7.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.155568 3 O s 455 0.140411 17 O s 451 0.139099 17 O s 64 0.135165 3 O s 169 -0.133001 7 C s 484 0.125944 18 O s 10 0.124681 1 O s 368 0.124892 14 O s 35 -0.122272 2 N s 422 -0.121034 16 N s Vector 35 Occ=2.000000D+00 E=-4.417282D-01 MO Center= -3.2D-02, -2.8D-01, 9.9D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.178613 1 O s 395 0.173398 15 O py 6 0.165234 1 O s 451 -0.128647 17 O s 37 0.124139 2 N py 277 -0.122540 11 C s 399 0.121060 15 O py 391 0.119397 15 O py 455 -0.119015 17 O s 35 -0.101460 2 N s Vector 36 Occ=2.000000D+00 E=-4.355289D-01 MO Center= 8.6D-01, 6.3D-01, 4.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.141145 9 C py 430 0.135237 16 N s 309 -0.126136 12 N pz 424 0.125665 16 N py 339 0.121545 13 O s 250 -0.114664 10 C py 335 0.107534 13 O s 455 -0.106563 17 O s 278 0.101658 11 C px 488 -0.098112 18 O s Vector 37 Occ=2.000000D+00 E=-4.208638D-01 MO Center= -5.7D-01, -1.1D-01, -6.1D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.260640 7 C s 425 -0.188115 16 N pz 130 -0.160078 5 C s 38 -0.155833 2 N pz 133 0.138366 5 C pz 126 0.137190 5 C s 43 0.129181 2 N s 421 -0.123431 16 N pz 430 0.120992 16 N s 429 -0.118616 16 N pz Vector 38 Occ=2.000000D+00 E=-4.179034D-01 MO Center= -1.2D+00, -9.2D-01, -3.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.248377 2 N pz 34 0.163079 2 N pz 42 0.157281 2 N pz 425 -0.146809 16 N pz 9 0.124984 1 O pz 67 0.105943 3 O pz 421 -0.096333 16 N pz 429 -0.094630 16 N pz 13 0.093670 1 O pz 424 0.093382 16 N py Vector 39 Occ=2.000000D+00 E=-4.134267D-01 MO Center= 1.4D+00, -1.8D-01, 5.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.201635 12 N px 303 0.133539 12 N px 337 -0.121533 13 O py 368 -0.122125 14 O s 367 -0.117721 14 O pz 309 -0.112258 12 N pz 364 -0.107094 14 O s 314 0.099207 12 N s 169 0.098226 7 C s 10 0.095088 1 O s Vector 40 Occ=2.000000D+00 E=-4.093178D-01 MO Center= 1.2D+00, 5.0D-02, 5.2D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 0.239808 12 N pz 305 0.157623 12 N pz 313 0.146476 12 N pz 425 -0.134605 16 N pz 368 -0.125062 14 O s 338 0.118552 13 O pz 366 0.114555 14 O py 364 -0.105486 14 O s 126 0.090969 5 C s 429 -0.091179 16 N pz Vector 41 Occ=2.000000D+00 E=-4.054206D-01 MO Center= -1.2D+00, -3.7D-01, -3.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 -0.172111 18 O s 36 0.165993 2 N px 423 -0.166231 16 N px 68 0.150242 3 O s 480 -0.145239 18 O s 64 0.123417 3 O s 93 -0.113497 4 C s 481 0.111723 18 O px 419 -0.109989 16 N px 32 0.109165 2 N px Vector 42 Occ=2.000000D+00 E=-3.934286D-01 MO Center= -1.4D+00, -3.5D-01, -3.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.173011 1 O s 484 -0.171166 18 O s 68 -0.161567 3 O s 423 -0.156731 16 N px 36 -0.153778 2 N px 169 0.142407 7 C s 8 -0.140721 1 O py 65 0.134244 3 O px 455 0.131731 17 O s 481 0.131752 18 O px Vector 43 Occ=2.000000D+00 E=-3.912885D-01 MO Center= 2.1D+00, -1.3D-01, 6.9D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -0.233227 13 O s 308 0.220548 12 N py 335 -0.184474 13 O s 368 0.179152 14 O s 304 0.143620 12 N py 336 -0.144145 13 O px 337 -0.143950 13 O py 364 0.134078 14 O s 316 -0.124336 12 N py 366 -0.112041 14 O py Vector 44 Occ=2.000000D+00 E=-3.716763D-01 MO Center= -5.3D-01, 7.1D-01, -1.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.149158 15 O px 397 0.136065 15 O s 481 -0.136579 18 O px 484 0.128545 18 O s 124 0.125640 5 C py 393 0.121932 15 O s 430 0.121578 16 N s 398 0.114968 15 O px 390 0.104584 15 O px 190 0.103579 8 C s Vector 45 Occ=2.000000D+00 E=-3.449480D-01 MO Center= -3.2D-01, -2.9D-01, -6.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 0.143755 7 C px 123 0.137151 5 C px 278 0.127068 11 C px 250 -0.119514 10 C py 158 0.103275 7 C px 147 -0.102546 6 H s 515 0.097736 20 H s 119 0.096350 5 C px 274 0.092997 11 C px 279 0.090018 11 C py Vector 46 Occ=2.000000D+00 E=-3.274863D-01 MO Center= 1.4D-01, 3.2D-01, -1.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.135969 11 C py 222 0.128356 9 C pz 396 0.125919 15 O pz 250 -0.124484 10 C py 125 0.115647 5 C pz 400 0.112217 15 O pz 164 -0.106638 7 C pz 395 -0.105290 15 O py 275 0.097285 11 C py 525 0.095700 21 H s Vector 47 Occ=2.000000D+00 E=-3.205012D-01 MO Center= 1.8D-01, 4.7D-01, -1.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.203218 15 O pz 400 0.170476 15 O pz 392 0.139276 15 O pz 163 -0.127809 7 C py 279 -0.123265 11 C py 221 -0.103189 9 C py 525 -0.097341 21 H s 535 0.097351 22 H s 222 0.096568 9 C pz 159 -0.092067 7 C py Vector 48 Occ=2.000000D+00 E=-3.135924D-01 MO Center= -1.1D-02, 9.9D-01, -4.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.213167 15 O px 398 0.169952 15 O px 390 0.147635 15 O px 397 0.138369 15 O s 505 0.136446 19 H s 222 -0.126103 9 C pz 164 -0.123092 7 C pz 396 -0.109390 15 O pz 125 0.102595 5 C pz 393 0.101778 15 O s Vector 49 Occ=2.000000D+00 E=-2.894448D-01 MO Center= -4.5D-01, 2.8D-01, -8.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.214717 7 C s 125 -0.189075 5 C pz 164 0.163470 7 C pz 515 -0.149743 20 H s 430 0.139052 16 N s 396 0.137869 15 O pz 121 -0.126241 5 C pz 130 -0.122636 5 C s 162 -0.123139 7 C px 400 0.121657 15 O pz Vector 50 Occ=2.000000D+00 E=-2.713677D-01 MO Center= -8.6D-01, 6.4D-02, -1.2D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.191496 7 C py 525 0.163391 21 H s 124 -0.156805 5 C py 167 0.141047 7 C py 159 0.138518 7 C py 505 -0.133695 19 H s 128 -0.126529 5 C py 394 0.121721 15 O px 524 0.118123 21 H s 120 -0.105271 5 C py Vector 51 Occ=2.000000D+00 E=-2.555151D-01 MO Center= -8.3D-01, 1.6D-01, -9.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.195038 5 C px 162 -0.164890 7 C px 147 -0.149708 6 H s 127 0.148738 5 C px 515 -0.147203 20 H s 119 0.133845 5 C px 158 -0.118677 7 C px 166 -0.118365 7 C px 146 -0.113944 6 H s 126 0.105676 5 C s Vector 52 Occ=2.000000D+00 E=-2.265366D-01 MO Center= 5.6D-01, -4.6D-01, 1.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.202897 11 C pz 251 0.167199 10 C pz 169 -0.157174 7 C s 284 0.145101 11 C pz 255 0.138061 10 C pz 276 0.133486 11 C pz 396 -0.132881 15 O pz 96 0.127347 4 C pz 400 -0.123713 15 O pz 247 0.109308 10 C pz Vector 53 Occ=2.000000D+00 E=-2.110515D-01 MO Center= -7.4D-02, 8.0D-01, 2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.204191 16 N s 452 -0.174734 17 O px 456 -0.164614 17 O px 336 0.154420 13 O px 453 0.151010 17 O py 169 0.148525 7 C s 482 0.145867 18 O py 340 0.137731 13 O px 457 0.137619 17 O py 486 0.136640 18 O py Vector 54 Occ=2.000000D+00 E=-2.017047D-01 MO Center= -1.3D+00, -8.0D-01, -2.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.250896 2 N s 66 -0.222818 3 O py 70 -0.210481 3 O py 8 -0.169850 1 O py 62 -0.156715 3 O py 482 -0.152256 18 O py 430 -0.150268 16 N s 12 -0.147159 1 O py 486 -0.141757 18 O py 103 0.131922 4 C py Vector 55 Occ=2.000000D+00 E=-2.005807D-01 MO Center= -1.6D+00, 1.4D+00, -1.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.253497 17 O pz 458 0.240101 17 O pz 483 -0.228013 18 O pz 487 -0.209156 18 O pz 450 0.174749 17 O pz 479 -0.157102 18 O pz 67 -0.113274 3 O pz 453 -0.111819 17 O py 457 -0.103331 17 O py 71 -0.102467 3 O pz Vector 56 Occ=2.000000D+00 E=-1.984846D-01 MO Center= -1.1D+00, -2.5D+00, -4.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.279433 1 O pz 13 0.256640 1 O pz 67 -0.255801 3 O pz 71 -0.236725 3 O pz 5 0.192467 1 O pz 63 -0.175805 3 O pz 65 0.125051 3 O px 69 0.112845 3 O px 43 0.093293 2 N s 61 0.086982 3 O px Vector 57 Occ=2.000000D+00 E=-1.949263D-01 MO Center= 2.6D+00, -1.9D-01, 9.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 0.265697 12 N s 338 0.250358 13 O pz 342 0.229973 13 O pz 365 0.228035 14 O px 257 -0.220337 10 C px 369 0.212190 14 O px 367 -0.190810 14 O pz 371 -0.177031 14 O pz 334 0.172827 13 O pz 361 0.159426 14 O px Vector 58 Occ=2.000000D+00 E=-1.924985D-01 MO Center= 1.9D+00, 2.7D-01, 8.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 367 0.212530 14 O pz 371 0.193755 14 O pz 336 0.184502 13 O px 430 -0.175877 16 N s 252 0.166610 10 C s 340 0.161465 13 O px 365 0.153547 14 O px 363 0.147357 14 O pz 482 -0.147202 18 O py 369 0.142022 14 O px Vector 59 Occ=2.000000D+00 E=-1.827903D-01 MO Center= -6.4D-01, 1.7D+00, 1.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.284506 18 O py 486 0.270009 18 O py 452 0.222780 17 O px 456 0.206231 17 O px 478 0.197942 18 O py 488 -0.173010 18 O s 448 0.154859 17 O px 132 -0.149551 5 C py 431 -0.143732 16 N px 459 0.110425 17 O s Vector 60 Occ=2.000000D+00 E=-1.790247D-01 MO Center= -1.2D+00, -2.8D+00, -4.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.300364 3 O py 70 0.287375 3 O py 7 -0.265906 1 O px 11 -0.240990 1 O px 62 0.208669 3 O py 72 0.195684 3 O s 3 -0.186533 1 O px 44 0.183391 2 N px 14 -0.147886 1 O s 12 -0.127670 1 O py Vector 61 Occ=2.000000D+00 E=-1.707101D-01 MO Center= 2.2D+00, 5.3D-01, 8.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.208002 13 O px 340 0.204251 13 O px 365 -0.205027 14 O px 369 -0.203426 14 O px 337 -0.200566 13 O py 341 -0.171455 13 O py 366 -0.157061 14 O py 332 0.142411 13 O px 333 -0.141410 13 O py 361 -0.140829 14 O px Vector 62 Occ=2.000000D+00 E=-1.573816D-01 MO Center= -2.9D-01, 6.9D-01, 1.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.198899 8 C pz 396 -0.188474 15 O pz 400 -0.183715 15 O pz 197 0.163454 8 C pz 201 0.143148 8 C pz 189 0.130459 8 C pz 392 -0.129147 15 O pz 96 -0.128059 4 C pz 222 0.123590 9 C pz 483 -0.120562 18 O pz Vector 63 Occ=2.000000D+00 E=-1.046750D-01 MO Center= 5.7D-02, -6.4D-02, 2.8D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 255 0.209463 10 C pz 251 0.207351 10 C pz 100 -0.174613 4 C pz 96 -0.170993 4 C pz 197 -0.163727 8 C pz 193 -0.155352 8 C pz 247 0.135942 10 C pz 92 -0.111899 4 C pz 259 0.109497 10 C pz 338 -0.109053 13 O pz Vector 64 Occ=0.000000D+00 E= 9.168896D-03 MO Center= -5.4D-01, -9.3D-01, -1.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.235562 2 N pz 288 -0.226539 11 C pz 507 0.215833 19 H s 38 0.209918 2 N pz 284 -0.204233 11 C pz 43 0.201619 2 N s 71 -0.180350 3 O pz 280 -0.174217 11 C pz 226 0.170380 9 C pz 13 -0.166055 1 O pz Vector 65 Occ=0.000000D+00 E= 1.930901D-02 MO Center= 9.9D-01, 5.0D-01, 5.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 313 0.249583 12 N pz 309 0.219680 12 N pz 149 -0.208734 6 H s 126 0.204250 5 C s 429 0.199463 16 N pz 133 0.198386 5 C pz 199 0.191587 8 C px 131 -0.183465 5 C px 342 -0.183919 13 O pz 425 0.175612 16 N pz Vector 66 Occ=0.000000D+00 E= 7.304892D-02 MO Center= 2.0D-01, -1.0D-01, -2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.378037 7 C s 130 -1.052833 5 C s 527 -0.740925 21 H s 133 0.733296 5 C pz 507 -0.700361 19 H s 172 0.383840 7 C pz 259 -0.377826 10 C pz 165 0.364399 7 C s 149 0.335903 6 H s 433 -0.320361 16 N pz Vector 67 Occ=0.000000D+00 E= 8.949772D-02 MO Center= -5.4D-01, 7.4D-03, -2.3D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.185814 7 C s 133 4.489102 5 C pz 130 -3.992123 5 C s 517 -2.404084 20 H s 102 1.992027 4 C px 172 1.888124 7 C pz 199 1.829199 8 C px 131 -1.754273 5 C px 430 1.530631 16 N s 43 1.479348 2 N s Vector 68 Occ=0.000000D+00 E= 1.076740D-01 MO Center= -5.4D-01, 9.8D-01, -1.5D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.666834 7 C s 130 -4.542352 5 C s 149 2.832216 6 H s 133 2.524258 5 C pz 314 -2.379701 12 N s 200 2.367519 8 C py 131 2.291672 5 C px 229 -2.143878 9 C py 547 2.068412 23 H s 172 1.860102 7 C pz Vector 69 Occ=0.000000D+00 E= 1.131828D-01 MO Center= 5.5D-01, -4.7D-01, 7.5D-02, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.584444 22 H s 287 5.031232 11 C py 103 -3.134751 4 C py 229 3.112764 9 C py 169 2.435116 7 C s 286 -2.354804 11 C px 43 -2.289837 2 N s 547 -2.285905 23 H s 527 -2.107185 21 H s 132 2.088532 5 C py Vector 70 Occ=0.000000D+00 E= 1.144447D-01 MO Center= -1.5D+00, -6.6D-02, -1.3D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.517090 6 H s 131 3.202915 5 C px 517 -2.563064 20 H s 130 -2.047960 5 C s 430 2.001421 16 N s 537 -1.737965 22 H s 507 1.510000 19 H s 527 1.509389 21 H s 169 1.442381 7 C s 256 -1.423805 10 C s Vector 71 Occ=0.000000D+00 E= 1.288482D-01 MO Center= -4.6D-01, -3.9D-01, -9.1D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 1.337638 16 N s 104 1.176288 4 C pz 130 -1.139735 5 C s 169 1.088996 7 C s 199 0.899456 8 C px 314 0.856326 12 N s 517 -0.814803 20 H s 527 0.739526 21 H s 288 -0.733668 11 C pz 43 0.696435 2 N s Vector 72 Occ=0.000000D+00 E= 1.333845D-01 MO Center= -1.3D+00, 3.8D-01, -2.1D+00, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 5.223002 19 H s 527 -2.821692 21 H s 547 2.288485 23 H s 169 -2.160830 7 C s 149 -2.104969 6 H s 171 1.944633 7 C py 131 -1.833227 5 C px 517 -1.838282 20 H s 229 -1.511846 9 C py 200 -1.304547 8 C py Vector 73 Occ=0.000000D+00 E= 1.341594D-01 MO Center= -1.2D-01, -4.8D-01, -9.4D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.083166 22 H s 131 -4.337441 5 C px 527 4.315772 21 H s 517 -4.101899 20 H s 149 -3.305340 6 H s 287 2.599416 11 C py 170 2.401422 7 C px 286 -2.250824 11 C px 43 1.985925 2 N s 430 1.844421 16 N s Vector 74 Occ=0.000000D+00 E= 1.512013D-01 MO Center= 7.3D-01, -3.4D-01, 5.1D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 9.297849 10 C px 169 8.010663 7 C s 199 6.705488 8 C px 102 6.649435 4 C px 430 6.294767 16 N s 43 6.098376 2 N s 314 -6.112318 12 N s 130 -4.962639 5 C s 103 4.295890 4 C py 133 3.405519 5 C pz Vector 75 Occ=0.000000D+00 E= 1.567273D-01 MO Center= -7.8D-01, 3.6D-01, 9.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -8.656081 7 C s 130 7.875502 5 C s 430 -7.384057 16 N s 43 -6.692942 2 N s 133 -4.584271 5 C pz 102 -4.551096 4 C px 199 -4.408743 8 C px 256 3.769867 10 C s 101 3.598132 4 C s 198 3.209087 8 C s Vector 76 Occ=0.000000D+00 E= 1.621610D-01 MO Center= -5.2D-01, 4.0D-02, -2.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.642773 7 C s 133 12.573637 5 C pz 130 -11.187328 5 C s 172 8.052898 7 C pz 102 5.916304 4 C px 199 5.837683 8 C px 131 -5.495406 5 C px 149 -5.060534 6 H s 517 -4.320382 20 H s 430 4.253228 16 N s Vector 77 Occ=0.000000D+00 E= 1.709189D-01 MO Center= -2.9D-01, 2.5D-05, -8.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 4.855197 5 C py 171 -3.504586 7 C py 314 -2.918250 12 N s 229 -2.368165 9 C py 527 2.243547 21 H s 257 2.165645 10 C px 14 1.899324 1 O s 401 1.858206 15 O s 432 1.847519 16 N py 45 1.797937 2 N py Vector 78 Occ=0.000000D+00 E= 1.728110D-01 MO Center= -6.5D-01, -5.6D-02, -2.4D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.533085 8 C py 103 6.795799 4 C py 430 -6.449857 16 N s 43 5.585540 2 N s 527 -4.482312 21 H s 132 -4.231300 5 C py 507 4.039612 19 H s 537 3.517239 22 H s 199 -3.466780 8 C px 171 3.289192 7 C py Vector 79 Occ=0.000000D+00 E= 1.852875D-01 MO Center= 7.8D-02, -8.4D-02, -3.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.217318 7 C s 133 4.327724 5 C pz 130 -3.381975 5 C s 229 -3.142841 9 C py 200 2.784320 8 C py 259 -2.403382 10 C pz 102 2.011944 4 C px 507 -2.007610 19 H s 288 1.913711 11 C pz 537 -1.739624 22 H s Vector 80 Occ=0.000000D+00 E= 1.883369D-01 MO Center= 7.2D-01, 5.7D-02, 1.1D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.315775 7 C s 130 -7.399032 5 C s 133 5.203783 5 C pz 430 4.595777 16 N s 199 4.428741 8 C px 256 -3.765388 10 C s 101 -3.445665 4 C s 102 3.341664 4 C px 198 -3.332433 8 C s 285 -3.225079 11 C s Vector 81 Occ=0.000000D+00 E= 2.012569D-01 MO Center= 4.2D-01, 7.0D-01, 7.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 5.575168 5 C py 314 5.497577 12 N s 229 5.028188 9 C py 257 -4.617084 10 C px 287 4.035658 11 C py 343 -3.548772 13 O s 103 -3.342631 4 C py 228 3.358461 9 C px 537 3.261360 22 H s 199 -2.783985 8 C px Vector 82 Occ=0.000000D+00 E= 2.029914D-01 MO Center= 4.0D-02, -1.3D-01, 3.6D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.925571 2 N s 169 -6.460202 7 C s 103 3.902189 4 C py 14 -2.994297 1 O s 230 2.897726 9 C pz 287 -2.786150 11 C py 517 2.645420 20 H s 72 -2.548207 3 O s 102 2.431432 4 C px 258 2.366026 10 C py Vector 83 Occ=0.000000D+00 E= 2.074257D-01 MO Center= -3.9D-01, -3.3D-01, -3.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.784883 7 C s 132 -3.357180 5 C py 430 -3.204919 16 N s 43 3.127580 2 N s 527 -2.794024 21 H s 14 -2.630678 1 O s 200 2.632677 8 C py 287 -2.407711 11 C py 171 2.360479 7 C py 259 -2.335799 10 C pz Vector 84 Occ=0.000000D+00 E= 2.089162D-01 MO Center= -2.3D-01, -2.0D-01, -6.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.661680 7 C s 314 7.872875 12 N s 133 6.356533 5 C pz 257 -5.501303 10 C px 131 -4.742701 5 C px 130 -4.289317 5 C s 43 3.370105 2 N s 517 -3.146415 20 H s 372 -2.739942 14 O s 149 -2.605792 6 H s Vector 85 Occ=0.000000D+00 E= 2.176328D-01 MO Center= 3.2D-02, -6.8D-01, -3.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.081345 7 C s 130 -7.304764 5 C s 199 5.473183 8 C px 287 5.305564 11 C py 537 4.873103 22 H s 430 4.191595 16 N s 133 4.124642 5 C pz 257 3.949448 10 C px 149 3.908748 6 H s 517 -3.369695 20 H s Vector 86 Occ=0.000000D+00 E= 2.207963D-01 MO Center= -8.3D-01, -7.2D-01, -5.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 4.619064 11 C px 287 -4.070220 11 C py 131 4.040892 5 C px 169 -3.893095 7 C s 149 3.692029 6 H s 430 -3.343176 16 N s 201 3.294579 8 C pz 537 -3.269869 22 H s 133 -3.104933 5 C pz 527 3.002364 21 H s Vector 87 Occ=0.000000D+00 E= 2.253354D-01 MO Center= -7.1D-01, 5.9D-01, -5.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.981081 7 C s 130 -11.313280 5 C s 131 6.141306 5 C px 172 5.883425 7 C pz 201 4.511822 8 C pz 133 4.485703 5 C pz 198 -4.214716 8 C s 101 -4.157749 4 C s 149 3.919410 6 H s 227 -3.838797 9 C s Vector 88 Occ=0.000000D+00 E= 2.288981D-01 MO Center= -9.7D-02, -4.3D-01, -4.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 6.011398 22 H s 287 5.690698 11 C py 286 -5.167038 11 C px 43 -5.006507 2 N s 131 -3.963340 5 C px 149 -3.678031 6 H s 103 -3.524564 4 C py 430 -3.482796 16 N s 257 3.194380 10 C px 507 3.197666 19 H s Vector 89 Occ=0.000000D+00 E= 2.355528D-01 MO Center= 1.5D-01, -4.0D-01, 3.4D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 8.728662 12 N s 169 -7.369678 7 C s 259 -6.463699 10 C pz 229 6.390951 9 C py 102 -5.426329 4 C px 257 -4.775287 10 C px 200 -4.304427 8 C py 372 -4.097650 14 O s 430 3.909546 16 N s 133 -3.614392 5 C pz Vector 90 Occ=0.000000D+00 E= 2.432688D-01 MO Center= 5.7D-01, -1.7D-01, 7.5D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 201 -6.737896 8 C pz 200 6.606139 8 C py 169 6.537461 7 C s 230 5.489963 9 C pz 133 4.919173 5 C pz 314 -4.305342 12 N s 372 3.699608 14 O s 229 -3.481161 9 C py 258 3.030515 10 C py 103 2.618998 4 C py Vector 91 Occ=0.000000D+00 E= 2.451842D-01 MO Center= -5.6D-01, 5.2D-01, -1.2D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.930214 7 C s 430 -6.897970 16 N s 130 -6.635298 5 C s 200 6.223948 8 C py 133 6.147457 5 C pz 131 5.799479 5 C px 517 5.620513 20 H s 507 -5.465876 19 H s 488 4.815661 18 O s 170 -4.423928 7 C px Vector 92 Occ=0.000000D+00 E= 2.477135D-01 MO Center= 4.4D-01, 3.7D-01, -1.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.902202 2 N s 131 -5.555737 5 C px 102 5.173490 4 C px 314 4.813555 12 N s 229 -4.697096 9 C py 430 4.615473 16 N s 103 4.331390 4 C py 287 -3.978819 11 C py 170 3.642276 7 C px 517 -3.462107 20 H s Vector 93 Occ=0.000000D+00 E= 2.517953D-01 MO Center= -7.7D-01, -3.2D-01, -1.2D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.682559 7 C s 527 7.110036 21 H s 130 -6.385313 5 C s 14 -5.570896 1 O s 133 5.163135 5 C pz 72 4.978810 3 O s 44 4.893396 2 N px 43 4.815962 2 N s 171 -4.742761 7 C py 104 4.716836 4 C pz Vector 94 Occ=0.000000D+00 E= 2.543275D-01 MO Center= 2.1D-01, 7.3D-01, -1.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 11.538712 16 N s 316 7.285464 12 N py 229 7.233661 9 C py 200 -7.078207 8 C py 258 -6.566315 10 C py 343 -6.374082 13 O s 287 5.987417 11 C py 199 5.875134 8 C px 372 5.324281 14 O s 459 -5.052180 17 O s Vector 95 Occ=0.000000D+00 E= 2.560261D-01 MO Center= -2.8D-01, -3.1D-01, 8.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.554302 7 C s 133 10.381977 5 C pz 257 9.892398 10 C px 199 8.108559 8 C px 288 5.856490 11 C pz 130 -5.681374 5 C s 228 -5.630672 9 C px 149 5.497670 6 H s 102 5.397625 4 C px 104 -5.234596 4 C pz Vector 96 Occ=0.000000D+00 E= 2.613116D-01 MO Center= 4.8D-01, -2.3D-01, -1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.459802 7 C s 314 -7.795020 12 N s 228 5.653891 9 C px 488 5.367557 18 O s 537 5.028502 22 H s 133 4.898198 5 C pz 199 -4.813177 8 C px 431 4.657279 16 N px 200 4.200370 8 C py 287 3.930829 11 C py Vector 97 Occ=0.000000D+00 E= 2.627639D-01 MO Center= -4.3D-02, 2.6D-01, -5.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 11.800691 12 N s 257 -10.727145 10 C px 228 9.101735 9 C px 131 8.622616 5 C px 459 -6.439321 17 O s 169 6.209336 7 C s 133 5.852674 5 C pz 286 5.787237 11 C px 430 5.545633 16 N s 43 -5.330658 2 N s Vector 98 Occ=0.000000D+00 E= 2.717871D-01 MO Center= -5.2D-01, -1.0D-01, -3.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.661627 7 C s 130 -11.438187 5 C s 172 7.475660 7 C pz 133 7.434506 5 C pz 103 -6.320560 4 C py 287 4.928919 11 C py 286 4.894362 11 C px 430 4.429628 16 N s 200 -4.316720 8 C py 198 -4.147966 8 C s Vector 99 Occ=0.000000D+00 E= 2.816357D-01 MO Center= -5.9D-01, 4.2D-01, -9.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 19.360381 16 N s 200 -11.766475 8 C py 199 9.219739 8 C px 103 -8.301709 4 C py 43 -7.547743 2 N s 169 7.031366 7 C s 459 -5.367840 17 O s 130 -4.838894 5 C s 132 4.119657 5 C py 488 -3.900649 18 O s Vector 100 Occ=0.000000D+00 E= 2.848117D-01 MO Center= -4.8D-01, 5.3D-02, -5.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.634009 7 C s 43 -8.303531 2 N s 131 -5.825659 5 C px 316 -5.591352 12 N py 149 -5.286485 6 H s 430 -5.251299 16 N s 200 5.087556 8 C py 132 -4.902478 5 C py 343 4.781406 13 O s 314 -4.493014 12 N s Vector 101 Occ=0.000000D+00 E= 2.863792D-01 MO Center= -6.5D-01, -1.8D-01, -4.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 45.667566 7 C s 130 -22.682274 5 C s 133 22.200221 5 C pz 43 19.832715 2 N s 430 16.473265 16 N s 172 11.684387 7 C pz 199 10.977780 8 C px 102 10.526531 4 C px 256 -9.441184 10 C s 101 -9.176391 4 C s Vector 102 Occ=0.000000D+00 E= 2.942543D-01 MO Center= -8.5D-01, -1.0D+00, -5.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.126625 2 N s 103 10.660965 4 C py 133 -7.465603 5 C pz 169 -7.345647 7 C s 314 7.219581 12 N s 132 -6.266923 5 C py 104 5.871329 4 C pz 459 5.623652 17 O s 200 5.547921 8 C py 432 -5.525668 16 N py Vector 103 Occ=0.000000D+00 E= 2.951531D-01 MO Center= -4.7D-01, -8.1D-03, -5.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.568654 2 N s 103 9.927663 4 C py 14 -5.723587 1 O s 314 -4.800699 12 N s 104 4.630344 4 C pz 45 -4.243536 2 N py 527 3.862188 21 H s 133 -3.747281 5 C pz 430 -3.752470 16 N s 259 3.385034 10 C pz Vector 104 Occ=0.000000D+00 E= 2.975459D-01 MO Center= 9.3D-01, -1.1D-01, 2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -21.326481 12 N s 257 21.072114 10 C px 43 13.832973 2 N s 102 13.348229 4 C px 169 10.726692 7 C s 286 -8.694214 11 C px 103 8.644990 4 C py 343 8.345713 13 O s 199 7.622645 8 C px 72 -7.275392 3 O s Vector 105 Occ=0.000000D+00 E= 3.000884D-01 MO Center= -2.9D-01, -6.6D-03, -5.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.357792 10 C px 430 10.302599 16 N s 199 8.177694 8 C px 133 7.681996 5 C pz 286 -7.242899 11 C px 102 7.048641 4 C px 314 -6.633317 12 N s 229 5.900076 9 C py 169 5.517029 7 C s 488 -4.763289 18 O s Vector 106 Occ=0.000000D+00 E= 3.040106D-01 MO Center= -3.1D-01, -7.5D-01, -3.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.620563 7 C s 133 16.006247 5 C pz 130 -11.391525 5 C s 314 11.332666 12 N s 44 -9.612709 2 N px 102 8.656728 4 C px 72 -8.216050 3 O s 200 7.808360 8 C py 14 7.063206 1 O s 430 -6.793714 16 N s Vector 107 Occ=0.000000D+00 E= 3.131338D-01 MO Center= 6.3D-01, -1.3D-02, 4.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.986928 12 N s 430 -13.218291 16 N s 257 -10.675827 10 C px 200 9.809258 8 C py 43 -9.480949 2 N s 199 -7.090599 8 C px 103 -6.090647 4 C py 229 -4.878896 9 C py 252 -4.478418 10 C s 259 -4.436515 10 C pz Vector 108 Occ=0.000000D+00 E= 3.173823D-01 MO Center= -6.0D-01, -1.6D-01, 1.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.672306 2 N s 102 9.351682 4 C px 286 -9.397468 11 C px 431 8.430810 16 N px 72 -8.149524 3 O s 132 7.693634 5 C py 488 7.375590 18 O s 316 -7.194179 12 N py 44 -7.102213 2 N px 104 6.761141 4 C pz Vector 109 Occ=0.000000D+00 E= 3.233013D-01 MO Center= 1.6D-01, -4.5D-01, -3.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.164387 16 N s 169 15.642199 7 C s 130 -8.620299 5 C s 199 7.881407 8 C px 200 -7.387633 8 C py 102 6.826071 4 C px 131 -6.626159 5 C px 133 6.181583 5 C pz 103 -5.265941 4 C py 172 4.283481 7 C pz Vector 110 Occ=0.000000D+00 E= 3.290392D-01 MO Center= -4.2D-01, 1.6D-01, -2.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 10.882101 5 C py 200 -10.147142 8 C py 430 9.473692 16 N s 43 -7.160852 2 N s 459 -7.173292 17 O s 103 -6.852744 4 C py 14 4.800988 1 O s 432 4.511964 16 N py 171 -4.099945 7 C py 431 3.887600 16 N px Vector 111 Occ=0.000000D+00 E= 3.328455D-01 MO Center= -1.2D-01, -1.8D-01, -5.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.546696 7 C s 43 14.811190 2 N s 130 -11.620111 5 C s 133 9.990566 5 C pz 199 6.554554 8 C px 172 5.811964 7 C pz 102 5.254937 4 C px 256 -5.196235 10 C s 101 -4.942546 4 C s 285 -4.334265 11 C s Vector 112 Occ=0.000000D+00 E= 3.377360D-01 MO Center= 5.7D-02, 3.8D-01, -1.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.928451 7 C s 430 16.507152 16 N s 130 -12.864276 5 C s 199 12.031051 8 C px 133 11.419985 5 C pz 172 6.906192 7 C pz 229 6.407060 9 C py 256 -6.300424 10 C s 258 -6.275690 10 C py 200 -5.866091 8 C py Vector 113 Occ=0.000000D+00 E= 3.456139D-01 MO Center= -1.7D-01, 1.6D-01, -1.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.312256 16 N s 104 -4.232086 4 C pz 133 3.823044 5 C pz 194 -3.659254 8 C s 102 -3.637407 4 C px 201 -3.486418 8 C pz 314 3.093052 12 N s 103 -3.056974 4 C py 200 -3.050815 8 C py 43 -2.762543 2 N s Vector 114 Occ=0.000000D+00 E= 3.548361D-01 MO Center= 2.9D-01, 5.3D-01, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.213988 7 C s 133 11.482139 5 C pz 228 9.425530 9 C px 43 8.841941 2 N s 130 -8.674812 5 C s 257 -8.002413 10 C px 316 -5.945643 12 N py 200 5.006805 8 C py 431 4.895608 16 N px 230 4.748494 9 C pz Vector 115 Occ=0.000000D+00 E= 3.560770D-01 MO Center= 5.9D-02, -1.2D-02, 6.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.534457 16 N s 133 -6.983517 5 C pz 169 -5.744926 7 C s 132 -5.260206 5 C py 199 5.025898 8 C px 228 -4.988366 9 C px 229 4.865939 9 C py 488 -4.651325 18 O s 258 -4.609805 10 C py 316 4.583666 12 N py Vector 116 Occ=0.000000D+00 E= 3.565030D-01 MO Center= 8.4D-01, 1.2D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.480377 2 N s 314 -7.777181 12 N s 132 6.058398 5 C py 372 5.898327 14 O s 316 5.597368 12 N py 488 5.443378 18 O s 430 -4.849673 16 N s 431 4.534161 16 N px 286 4.396403 11 C px 432 3.626744 16 N py Vector 117 Occ=0.000000D+00 E= 3.664220D-01 MO Center= -3.6D-01, -8.7D-02, -1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 19.352875 16 N s 169 9.122556 7 C s 132 -7.483746 5 C py 200 -7.287305 8 C py 201 6.615323 8 C pz 199 6.464382 8 C px 130 -6.339365 5 C s 171 6.036644 7 C py 287 5.753588 11 C py 44 5.618237 2 N px Vector 118 Occ=0.000000D+00 E= 3.700608D-01 MO Center= 6.3D-02, -2.7D-01, 4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 -8.980986 11 C py 257 8.931518 10 C px 132 -7.628326 5 C py 199 6.753900 8 C px 431 -6.760148 16 N px 430 6.233278 16 N s 488 -5.885800 18 O s 43 -5.741422 2 N s 228 -5.670389 9 C px 169 5.447950 7 C s Vector 119 Occ=0.000000D+00 E= 3.763647D-01 MO Center= -7.3D-01, -1.5D-01, -1.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.208282 2 N s 103 8.562769 4 C py 130 -8.040542 5 C s 229 -7.391014 9 C py 430 7.203377 16 N s 169 6.802938 7 C s 132 -6.553855 5 C py 258 6.033935 10 C py 102 5.687282 4 C px 104 5.218916 4 C pz Vector 120 Occ=0.000000D+00 E= 3.773076D-01 MO Center= -6.5D-02, -2.8D-01, 3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.088750 2 N s 314 10.249564 12 N s 102 9.110994 4 C px 44 -8.725941 2 N px 132 8.697961 5 C py 72 -7.696165 3 O s 200 -6.620662 8 C py 287 -5.411785 11 C py 256 -4.864268 10 C s 286 -4.766535 11 C px Vector 121 Occ=0.000000D+00 E= 3.816570D-01 MO Center= 3.9D-02, -9.3D-02, -5.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.373113 7 C s 430 -4.890438 16 N s 286 -4.550818 11 C px 102 3.879642 4 C px 172 3.884742 7 C pz 259 3.702353 10 C pz 130 -3.583253 5 C s 317 -3.484636 12 N pz 516 -3.348044 20 H s 257 3.166480 10 C px Vector 122 Occ=0.000000D+00 E= 3.895545D-01 MO Center= 3.2D-01, -3.0D-01, 2.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 7.625081 5 C s 169 -7.305897 7 C s 314 -6.906372 12 N s 430 -6.805251 16 N s 132 -6.297329 5 C py 44 5.401763 2 N px 256 5.336660 10 C s 287 -5.360066 11 C py 104 -4.930093 4 C pz 537 -4.859475 22 H s Vector 123 Occ=0.000000D+00 E= 3.934229D-01 MO Center= -6.0D-01, -1.7D-01, -3.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.194336 7 C s 131 -8.172917 5 C px 133 5.186703 5 C pz 149 -4.621989 6 H s 102 3.343864 4 C px 130 -3.242891 5 C s 132 -3.203656 5 C py 200 3.168850 8 C py 148 -3.114029 6 H s 165 3.122698 7 C s Vector 124 Occ=0.000000D+00 E= 3.991968D-01 MO Center= 2.0D-01, -1.2D-02, 2.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.281071 7 C s 131 5.814269 5 C px 130 -4.836451 5 C s 287 4.690155 11 C py 257 4.644642 10 C px 537 3.944454 22 H s 285 -3.765917 11 C s 133 3.659579 5 C pz 430 -3.361515 16 N s 170 -3.129451 7 C px Vector 125 Occ=0.000000D+00 E= 4.058749D-01 MO Center= 7.4D-02, 8.7D-02, 4.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 9.021051 5 C py 229 7.773347 9 C py 316 6.983456 12 N py 287 6.816142 11 C py 200 -6.138636 8 C py 258 -5.532893 10 C py 43 5.184434 2 N s 103 -4.817316 4 C py 372 4.636487 14 O s 343 -4.445433 13 O s Vector 126 Occ=0.000000D+00 E= 4.080759D-01 MO Center= 8.5D-01, 4.5D-01, 4.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.753285 7 C s 133 8.427571 5 C pz 259 -7.047234 10 C pz 130 -6.745170 5 C s 102 6.693453 4 C px 229 -6.509920 9 C py 44 -6.147126 2 N px 200 6.000809 8 C py 230 5.499708 9 C pz 131 -4.977615 5 C px Vector 127 Occ=0.000000D+00 E= 4.113847D-01 MO Center= -3.9D-01, 2.4D-01, -2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 4.981610 5 C px 201 -3.856709 8 C pz 72 3.705281 3 O s 14 -3.666180 1 O s 102 -3.663751 4 C px 314 3.572501 12 N s 286 3.547264 11 C px 44 3.449625 2 N px 171 -3.452329 7 C py 169 -3.424357 7 C s Vector 128 Occ=0.000000D+00 E= 4.128622D-01 MO Center= -2.4D-01, -2.5D-01, -4.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.239931 7 C s 286 9.848332 11 C px 130 -5.750715 5 C s 431 -5.706197 16 N px 199 5.299287 8 C px 102 -4.900151 4 C px 257 -4.689031 10 C px 133 4.005695 5 C pz 103 -3.685186 4 C py 537 -3.596415 22 H s Vector 129 Occ=0.000000D+00 E= 4.160278D-01 MO Center= 1.1D-02, 1.2D+00, 4.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 9.813488 8 C px 228 -8.639988 9 C px 131 -7.876491 5 C px 257 7.596528 10 C px 286 -7.060290 11 C px 431 -6.708329 16 N px 102 6.607336 4 C px 169 -6.451813 7 C s 488 -6.352769 18 O s 104 5.659017 4 C pz Vector 130 Occ=0.000000D+00 E= 4.210699D-01 MO Center= -4.8D-01, -1.4D-01, -2.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 25.243744 7 C s 130 -11.551501 5 C s 286 8.296183 11 C px 430 8.003742 16 N s 131 7.925500 5 C px 172 7.165424 7 C pz 101 -5.411591 4 C s 256 -5.250347 10 C s 259 -5.151170 10 C pz 201 5.066741 8 C pz Vector 131 Occ=0.000000D+00 E= 4.320969D-01 MO Center= -4.7D-01, 1.2D+00, 1.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.633765 7 C s 133 11.489133 5 C pz 199 10.169948 8 C px 201 -9.859406 8 C pz 102 8.557256 4 C px 228 -7.513500 9 C px 257 7.120476 10 C px 130 -6.610884 5 C s 230 6.472837 9 C pz 43 5.947002 2 N s Vector 132 Occ=0.000000D+00 E= 4.339025D-01 MO Center= -1.3D-01, 1.5D-01, -3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.127958 7 C s 132 8.726534 5 C py 432 5.542211 16 N py 433 4.936518 16 N pz 228 4.340449 9 C px 43 4.306492 2 N s 431 4.251415 16 N px 103 -3.984171 4 C py 229 -3.988625 9 C py 199 -3.949941 8 C px Vector 133 Occ=0.000000D+00 E= 4.372633D-01 MO Center= 1.0D+00, 4.5D-01, 5.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 12.809800 8 C py 169 11.548675 7 C s 132 -8.329069 5 C py 228 8.102737 9 C px 257 -7.556588 10 C px 316 -7.430390 12 N py 432 -7.251281 16 N py 199 -6.918292 8 C px 229 -6.462316 9 C py 258 6.213686 10 C py Vector 134 Occ=0.000000D+00 E= 4.377192D-01 MO Center= 4.1D-02, -1.7D-01, 9.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.159272 7 C s 104 7.679516 4 C pz 200 5.951723 8 C py 102 5.768880 4 C px 103 5.608954 4 C py 228 5.452339 9 C px 286 -5.219923 11 C px 229 5.045863 9 C py 46 -4.845054 2 N pz 44 -4.698734 2 N px Vector 135 Occ=0.000000D+00 E= 4.403927D-01 MO Center= -1.1D-01, -1.3D-01, -3.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.225110 7 C s 102 14.156535 4 C px 130 -13.146227 5 C s 199 12.530384 8 C px 257 10.666922 10 C px 44 -9.783153 2 N px 259 9.738715 10 C pz 230 -9.554551 9 C pz 430 8.554673 16 N s 201 8.443011 8 C pz Vector 136 Occ=0.000000D+00 E= 4.429309D-01 MO Center= -3.3D-01, 9.9D-01, 8.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 9.392017 23 H s 257 6.434778 10 C px 401 -6.130010 15 O s 286 -5.887410 11 C px 131 -5.797773 5 C px 199 5.606923 8 C px 316 -5.348827 12 N py 228 -5.286312 9 C px 430 -5.210350 16 N s 102 4.993167 4 C px Vector 137 Occ=0.000000D+00 E= 4.464955D-01 MO Center= 4.9D-01, -2.4D-01, 2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.138253 10 C px 287 -7.882631 11 C py 315 -7.327629 12 N px 200 -6.260964 8 C py 103 6.011009 4 C py 228 -4.767887 9 C px 314 4.714470 12 N s 169 -4.357928 7 C s 401 4.263449 15 O s 286 -4.130643 11 C px Vector 138 Occ=0.000000D+00 E= 4.519716D-01 MO Center= 8.1D-01, -5.9D-03, -1.1D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.941458 7 C s 286 10.266408 11 C px 130 -9.620741 5 C s 257 -8.346900 10 C px 133 7.728630 5 C pz 287 7.504800 11 C py 316 7.380534 12 N py 43 6.595632 2 N s 103 -6.489333 4 C py 104 6.290832 4 C pz Vector 139 Occ=0.000000D+00 E= 4.569841D-01 MO Center= -7.2D-02, -9.7D-01, -1.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 8.792625 2 N py 103 -8.549261 4 C py 169 -8.200023 7 C s 287 7.582886 11 C py 132 6.588416 5 C py 14 5.687205 1 O s 315 -4.820087 12 N px 430 -4.842117 16 N s 252 -3.677188 10 C s 258 -3.680075 10 C py Vector 140 Occ=0.000000D+00 E= 4.608191D-01 MO Center= 2.8D-01, -3.0D-01, 1.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 8.183174 15 O s 258 -7.171251 10 C py 200 -6.354680 8 C py 229 5.908451 9 C py 132 4.120621 5 C py 287 4.042725 11 C py 546 -3.863743 23 H s 431 -3.839040 16 N px 257 3.660031 10 C px 228 -3.427596 9 C px Vector 141 Occ=0.000000D+00 E= 4.653447D-01 MO Center= -1.5D-01, 4.1D-02, 2.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 16.671949 5 C py 200 -7.701962 8 C py 432 7.362476 16 N py 104 6.532346 4 C pz 228 5.974485 9 C px 45 5.670635 2 N py 46 -5.458529 2 N pz 316 -4.992421 12 N py 401 4.975949 15 O s 546 -4.855850 23 H s Vector 142 Occ=0.000000D+00 E= 4.709132D-01 MO Center= 4.5D-01, -6.7D-01, 6.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -7.915052 4 C s 102 -7.947136 4 C px 44 7.315593 2 N px 401 6.663651 15 O s 343 -6.442405 13 O s 286 5.941070 11 C px 315 5.786666 12 N px 257 -5.370444 10 C px 72 5.296012 3 O s 287 5.208807 11 C py Vector 143 Occ=0.000000D+00 E= 4.763734D-01 MO Center= -3.8D-01, -2.7D-01, -3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.526506 7 C s 430 10.758366 16 N s 130 -10.414272 5 C s 43 10.130376 2 N s 14 -8.857341 1 O s 44 8.340305 2 N px 228 8.008318 9 C px 287 7.667252 11 C py 133 7.527352 5 C pz 257 -6.976032 10 C px Vector 144 Occ=0.000000D+00 E= 4.843505D-01 MO Center= 3.4D-01, 8.9D-01, 2.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 11.255498 8 C py 199 -9.223100 8 C px 432 -8.701203 16 N py 316 -7.941946 12 N py 194 -7.671929 8 C s 228 6.562876 9 C px 229 -6.372232 9 C py 372 -6.376719 14 O s 430 -6.071877 16 N s 431 5.827889 16 N px Vector 145 Occ=0.000000D+00 E= 4.943325D-01 MO Center= 6.9D-01, 2.5D-01, 1.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 10.428572 4 C px 229 -9.944355 9 C py 258 9.735568 10 C py 286 -9.554794 11 C px 316 -8.728170 12 N py 287 -8.681106 11 C py 132 -8.585239 5 C py 401 8.268932 15 O s 430 7.909090 16 N s 130 -6.888173 5 C s Vector 146 Occ=0.000000D+00 E= 5.000398D-01 MO Center= -1.1D-01, -1.4D-01, -3.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.768150 7 C s 314 11.248955 12 N s 130 -10.538347 5 C s 43 8.859280 2 N s 133 8.301319 5 C pz 228 7.488368 9 C px 257 -7.155213 10 C px 430 6.714100 16 N s 459 -6.161016 17 O s 372 -5.945219 14 O s Vector 147 Occ=0.000000D+00 E= 5.063441D-01 MO Center= 4.0D-02, -9.2D-01, -1.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 27.136253 2 N s 314 15.821995 12 N s 257 -12.167922 10 C px 72 -9.835640 3 O s 132 9.254655 5 C py 229 7.997389 9 C py 343 -7.730526 13 O s 14 -7.242907 1 O s 287 7.124491 11 C py 315 7.081032 12 N px Vector 148 Occ=0.000000D+00 E= 5.155461D-01 MO Center= 6.1D-01, 2.9D-01, 2.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 26.707454 12 N s 169 19.317973 7 C s 430 -11.772534 16 N s 133 11.036468 5 C pz 130 -10.471892 5 C s 200 10.421189 8 C py 257 -9.998434 10 C px 343 -9.670802 13 O s 43 -9.306185 2 N s 372 -9.349123 14 O s Vector 149 Occ=0.000000D+00 E= 5.216441D-01 MO Center= 3.9D-01, -5.3D-01, 2.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.547588 7 C s 43 -11.493821 2 N s 72 8.452807 3 O s 314 6.013407 12 N s 316 -5.923137 12 N py 372 -5.926191 14 O s 130 -4.826082 5 C s 14 4.379349 1 O s 133 4.270842 5 C pz 257 -4.062793 10 C px Vector 150 Occ=0.000000D+00 E= 5.279821D-01 MO Center= -6.6D-01, -2.0D-01, 1.6D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.049633 7 C s 200 -15.329243 8 C py 199 13.032496 8 C px 430 13.004951 16 N s 257 10.096185 10 C px 133 10.031811 5 C pz 432 9.030275 16 N py 287 -8.529956 11 C py 431 -8.474773 16 N px 228 -7.654163 9 C px Vector 151 Occ=0.000000D+00 E= 5.370705D-01 MO Center= -7.5D-01, 6.4D-01, -1.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 19.550751 16 N s 43 -14.713316 2 N s 488 -9.511743 18 O s 132 -8.687198 5 C py 14 7.733136 1 O s 459 -7.752457 17 O s 126 5.586063 5 C s 169 -5.436413 7 C s 431 -4.961634 16 N px 286 -4.189470 11 C px Vector 152 Occ=0.000000D+00 E= 5.454037D-01 MO Center= -1.6D-01, -2.1D-01, 2.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 23.123278 2 N s 430 -17.192609 16 N s 314 -15.893366 12 N s 169 15.664579 7 C s 103 13.672762 4 C py 257 12.201335 10 C px 102 11.697937 4 C px 372 11.563450 14 O s 401 11.462274 15 O s 14 -10.144852 1 O s Vector 153 Occ=0.000000D+00 E= 5.604698D-01 MO Center= 4.2D-01, 2.6D-01, 2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 21.541617 12 N s 169 -14.252026 7 C s 257 -14.268968 10 C px 126 12.369287 5 C s 343 -11.352204 13 O s 133 -8.252722 5 C pz 252 -7.808821 10 C s 430 -7.838879 16 N s 102 -7.466565 4 C px 199 -7.448525 8 C px Vector 154 Occ=0.000000D+00 E= 5.694139D-01 MO Center= -5.2D-01, 3.7D-01, -6.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 23.393129 16 N s 488 -15.788759 18 O s 281 -10.865895 11 C s 314 10.800842 12 N s 200 -10.369309 8 C py 229 8.088071 9 C py 258 -7.460556 10 C py 169 -7.386425 7 C s 257 -6.719672 10 C px 401 -6.490141 15 O s Vector 155 Occ=0.000000D+00 E= 5.784008D-01 MO Center= -4.6D-01, -3.1D-01, -8.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 23.675001 2 N s 72 -14.618398 3 O s 430 13.950138 16 N s 169 12.829032 7 C s 102 11.932596 4 C px 130 -10.589315 5 C s 103 9.666852 4 C py 199 9.474953 8 C px 44 -9.266863 2 N px 257 9.236685 10 C px Vector 156 Occ=0.000000D+00 E= 5.808432D-01 MO Center= 1.0D-01, -3.3D-01, -8.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 22.753910 2 N s 430 -12.815730 16 N s 488 12.537776 18 O s 103 11.397953 4 C py 72 -9.910295 3 O s 431 8.085882 16 N px 281 -8.020760 11 C s 200 7.268766 8 C py 199 -6.198904 8 C px 14 -6.027441 1 O s Vector 157 Occ=0.000000D+00 E= 5.885141D-01 MO Center= 2.2D-01, 9.6D-02, -1.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 31.412602 16 N s 169 16.028694 7 C s 200 -13.904633 8 C py 343 13.422521 13 O s 199 13.035795 8 C px 459 -12.958026 17 O s 72 10.744292 3 O s 316 -9.783258 12 N py 372 -9.669753 14 O s 257 8.605426 10 C px Vector 158 Occ=0.000000D+00 E= 5.975487D-01 MO Center= -8.7D-01, 4.8D-02, -6.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.666316 7 C s 459 -20.261103 17 O s 133 16.272610 5 C pz 14 -13.213543 1 O s 431 12.977041 16 N px 488 11.838812 18 O s 257 -10.341674 10 C px 430 10.254508 16 N s 432 10.094709 16 N py 228 10.043235 9 C px Vector 159 Occ=0.000000D+00 E= 6.028586D-01 MO Center= -3.2D-01, -1.6D-01, -1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 11.584384 12 N s 343 -9.455943 13 O s 126 -8.615483 5 C s 430 7.713817 16 N s 488 -6.880491 18 O s 257 -6.815000 10 C px 72 -5.945509 3 O s 223 -5.910149 9 C s 43 5.836692 2 N s 169 -5.592266 7 C s Vector 160 Occ=0.000000D+00 E= 6.072869D-01 MO Center= 3.6D-01, -1.4D-01, -4.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.079392 7 C s 343 14.638731 13 O s 430 14.274750 16 N s 126 12.847044 5 C s 43 11.933437 2 N s 316 -11.617179 12 N py 488 -10.442289 18 O s 130 -10.128966 5 C s 132 -9.431530 5 C py 257 9.235435 10 C px Vector 161 Occ=0.000000D+00 E= 6.137642D-01 MO Center= 1.8D-01, -6.5D-02, -3.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 20.487843 16 N s 316 17.021669 12 N py 343 -16.038880 13 O s 372 14.971005 14 O s 169 13.006035 7 C s 44 12.321352 2 N px 286 12.234046 11 C px 72 10.817519 3 O s 459 -10.720340 17 O s 199 8.493281 8 C px Vector 162 Occ=0.000000D+00 E= 6.190741D-01 MO Center= 1.7D-02, -2.6D-01, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 14.241188 17 O s 132 -13.342306 5 C py 14 -12.207265 1 O s 430 -12.254126 16 N s 372 -11.981153 14 O s 200 11.841921 8 C py 314 9.819957 12 N s 194 9.314251 8 C s 281 -9.211461 11 C s 316 -9.016440 12 N py Vector 163 Occ=0.000000D+00 E= 6.382470D-01 MO Center= -7.9D-03, -2.7D-02, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.087510 7 C s 43 8.674654 2 N s 488 -8.597824 18 O s 430 6.813885 16 N s 257 6.421432 10 C px 223 6.118966 9 C s 431 -5.985076 16 N px 199 5.866443 8 C px 165 5.538649 7 C s 130 -5.142459 5 C s Vector 164 Occ=0.000000D+00 E= 6.405033D-01 MO Center= -8.6D-01, -1.3D+00, -6.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 20.461126 1 O s 72 -18.712886 3 O s 44 -17.938008 2 N px 45 9.288408 2 N py 132 7.412972 5 C py 286 -7.445058 11 C px 46 -7.077047 2 N pz 102 5.821524 4 C px 169 5.631565 7 C s 223 -4.985424 9 C s Vector 165 Occ=0.000000D+00 E= 6.449092D-01 MO Center= 9.9D-03, 4.4D-01, 1.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 20.523043 17 O s 488 -20.015815 18 O s 431 -15.862028 16 N px 372 12.760982 14 O s 432 -11.047311 16 N py 132 -10.944589 5 C py 316 10.522535 12 N py 228 -10.055330 9 C px 343 -10.097829 13 O s 72 9.608948 3 O s Vector 166 Occ=0.000000D+00 E= 6.536926D-01 MO Center= 4.9D-02, -3.8D-01, -3.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.379199 7 C s 133 11.101222 5 C pz 72 -9.179011 3 O s 130 -9.180137 5 C s 252 -8.866547 10 C s 44 -8.694859 2 N px 102 8.306778 4 C px 126 7.711943 5 C s 14 7.669220 1 O s 131 -7.025882 5 C px Vector 167 Occ=0.000000D+00 E= 6.626712D-01 MO Center= -8.0D-01, -3.1D-02, -1.3D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 10.951953 17 O s 430 -9.392700 16 N s 194 8.040958 8 C s 169 7.449366 7 C s 431 -7.421785 16 N px 200 6.989865 8 C py 488 -6.100750 18 O s 252 -5.472999 10 C s 132 -5.327635 5 C py 316 4.815967 12 N py Vector 168 Occ=0.000000D+00 E= 6.673357D-01 MO Center= -1.1D+00, -6.1D-01, -5.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.795743 2 N s 97 -13.964578 4 C s 14 -8.900478 1 O s 103 8.929794 4 C py 314 -5.502124 12 N s 165 -5.192962 7 C s 93 4.525226 4 C s 430 3.936443 16 N s 488 -3.868944 18 O s 257 3.840537 10 C px Vector 169 Occ=0.000000D+00 E= 6.742877D-01 MO Center= -8.8D-01, 8.8D-01, -8.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.795280 9 C s 459 -8.720882 17 O s 194 -8.583750 8 C s 165 -7.804383 7 C s 169 -7.661447 7 C s 430 7.510160 16 N s 431 6.397655 16 N px 488 6.021581 18 O s 401 -5.286706 15 O s 133 -5.123830 5 C pz Vector 170 Occ=0.000000D+00 E= 6.775495D-01 MO Center= -5.4D-01, -4.5D-01, -1.6D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.211699 7 C s 133 9.343824 5 C pz 130 -8.442850 5 C s 165 7.169640 7 C s 199 5.460908 8 C px 314 5.375329 12 N s 44 -4.262983 2 N px 97 4.036233 4 C s 172 4.014740 7 C pz 430 3.938888 16 N s Vector 171 Occ=0.000000D+00 E= 6.845451D-01 MO Center= -2.3D-01, 3.9D-01, -4.9D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 8.489408 10 C s 314 -8.147340 12 N s 431 7.993311 16 N px 72 -7.664147 3 O s 44 -7.352491 2 N px 488 6.916883 18 O s 316 -6.351547 12 N py 343 6.292526 13 O s 14 6.013689 1 O s 194 -5.546950 8 C s Vector 172 Occ=0.000000D+00 E= 6.894136D-01 MO Center= -1.9D-01, 9.7D-02, -3.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.728351 16 N s 169 10.594097 7 C s 199 7.472182 8 C px 194 -7.434791 8 C s 488 -7.303269 18 O s 130 -6.732758 5 C s 286 6.702543 11 C px 316 6.541454 12 N py 133 6.405271 5 C pz 131 -5.961585 5 C px Vector 173 Occ=0.000000D+00 E= 6.964354D-01 MO Center= -4.7D-01, 7.5D-01, -7.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.419607 7 C s 72 -9.387490 3 O s 102 8.768794 4 C px 130 -8.806013 5 C s 44 -8.641450 2 N px 223 7.703574 9 C s 132 -7.369828 5 C py 431 -7.295419 16 N px 314 6.870780 12 N s 488 -6.747285 18 O s Vector 174 Occ=0.000000D+00 E= 7.128550D-01 MO Center= -2.3D-02, 7.8D-01, 1.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.078516 8 C s 432 5.668665 16 N py 546 -5.068189 23 H s 165 -4.852704 7 C s 126 4.817474 5 C s 43 -4.739695 2 N s 132 4.674917 5 C py 103 -4.092976 4 C py 229 4.041723 9 C py 200 -3.858603 8 C py Vector 175 Occ=0.000000D+00 E= 7.217417D-01 MO Center= 1.0D-02, -1.7D-01, -5.5D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 11.282658 12 N s 257 -10.179962 10 C px 126 10.033623 5 C s 252 -9.867778 10 C s 169 -8.491602 7 C s 102 -7.253610 4 C px 199 -6.969660 8 C px 223 6.597907 9 C s 44 6.395502 2 N px 194 -6.050533 8 C s Vector 176 Occ=0.000000D+00 E= 7.295785D-01 MO Center= -9.5D-02, -2.8D-01, -3.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.157213 7 C s 126 -10.315815 5 C s 97 10.010579 4 C s 130 -9.272262 5 C s 165 7.470840 7 C s 133 7.421080 5 C pz 102 6.088961 4 C px 43 -5.353512 2 N s 316 -4.232086 12 N py 148 4.146260 6 H s Vector 177 Occ=0.000000D+00 E= 7.364129D-01 MO Center= -4.2D-01, 5.2D-02, -1.1D+00, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 31.685757 7 C s 130 -13.263164 5 C s 133 10.024874 5 C pz 165 9.947881 7 C s 430 8.485314 16 N s 172 7.278614 7 C pz 198 -6.427078 8 C s 459 -6.200765 17 O s 43 6.081240 2 N s 516 -5.906391 20 H s Vector 178 Occ=0.000000D+00 E= 7.378361D-01 MO Center= 3.7D-01, -5.2D-02, 2.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 14.745370 12 N s 546 6.982296 23 H s 252 -6.698440 10 C s 126 6.107753 5 C s 43 5.720280 2 N s 72 -4.831218 3 O s 281 4.805810 11 C s 169 4.766581 7 C s 401 -4.393092 15 O s 372 -4.329754 14 O s Vector 179 Occ=0.000000D+00 E= 7.452408D-01 MO Center= -2.0D-01, 3.0D-01, 2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.998980 5 C s 252 10.283995 10 C s 546 -8.656058 23 H s 131 -7.563715 5 C px 281 -7.598219 11 C s 194 -5.996288 8 C s 148 -4.687604 6 H s 343 4.649050 13 O s 286 -4.161610 11 C px 401 4.069593 15 O s Vector 180 Occ=0.000000D+00 E= 7.589239D-01 MO Center= -8.6D-02, 5.6D-01, -2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 10.066719 8 C py 546 9.258126 23 H s 401 -8.207889 15 O s 223 7.959821 9 C s 169 7.159386 7 C s 130 -5.215904 5 C s 194 4.872431 8 C s 133 4.847799 5 C pz 132 -4.426638 5 C py 430 -4.374182 16 N s Vector 181 Occ=0.000000D+00 E= 7.704063D-01 MO Center= -1.2D+00, -1.8D-01, -1.7D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.591070 7 C s 165 11.707436 7 C s 130 -10.498506 5 C s 131 9.261616 5 C px 286 6.723380 11 C px 516 -5.827457 20 H s 506 -5.463759 19 H s 172 5.316427 7 C pz 526 -4.663821 21 H s 126 -4.551639 5 C s Vector 182 Occ=0.000000D+00 E= 7.784161D-01 MO Center= 9.2D-02, -6.4D-01, -5.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.015818 7 C s 130 -11.890067 5 C s 43 10.212501 2 N s 430 8.858970 16 N s 546 -8.642647 23 H s 133 8.376774 5 C pz 287 -8.372729 11 C py 536 -6.810677 22 H s 102 6.644418 4 C px 199 6.215764 8 C px Vector 183 Occ=0.000000D+00 E= 8.013452D-01 MO Center= 1.3D-01, -1.7D-01, 2.7D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.181331 9 C s 281 6.231334 11 C s 126 5.887184 5 C s 252 -5.832673 10 C s 401 -5.373779 15 O s 148 -4.779964 6 H s 224 4.639866 9 C px 430 -4.412697 16 N s 130 4.300942 5 C s 287 -3.899182 11 C py Vector 184 Occ=0.000000D+00 E= 8.074527D-01 MO Center= 4.1D-01, -3.1D-01, -3.0D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.582337 7 C s 130 -14.811648 5 C s 133 11.497124 5 C pz 102 10.629757 4 C px 43 10.280612 2 N s 199 9.126943 8 C px 72 -6.247573 3 O s 131 -6.189041 5 C px 546 6.165356 23 H s 430 5.515671 16 N s Vector 185 Occ=0.000000D+00 E= 8.098052D-01 MO Center= -2.0D-01, -3.3D-01, -1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.123731 2 N s 97 -15.266267 4 C s 430 -15.003592 16 N s 194 12.483629 8 C s 252 11.476787 10 C s 223 -10.088585 9 C s 314 -8.352788 12 N s 488 6.476139 18 O s 401 5.004369 15 O s 132 4.765733 5 C py Vector 186 Occ=0.000000D+00 E= 8.291294D-01 MO Center= -2.6D-01, 1.8D-02, -1.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.986747 7 C s 430 17.402811 16 N s 130 -11.714885 5 C s 165 10.384341 7 C s 102 7.159103 4 C px 194 -7.064348 8 C s 199 6.969060 8 C px 133 6.446766 5 C pz 97 -4.685316 4 C s 129 4.517733 5 C pz Vector 187 Occ=0.000000D+00 E= 8.328470D-01 MO Center= 4.0D-01, 1.5D-01, 2.5D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.528220 9 C s 165 8.508493 7 C s 310 -7.861745 12 N s 194 -7.522559 8 C s 97 -6.722713 4 C s 257 5.790078 10 C px 200 -4.892049 8 C py 195 -4.791707 8 C px 228 -4.613801 9 C px 126 -4.582829 5 C s Vector 188 Occ=0.000000D+00 E= 8.447604D-01 MO Center= 8.1D-01, -6.0D-02, 4.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 14.349409 10 C s 314 -10.565716 12 N s 546 6.611971 23 H s 223 -5.888142 9 C s 132 -4.648877 5 C py 310 4.518379 12 N s 43 -4.204860 2 N s 126 -4.162222 5 C s 254 -4.087193 10 C py 98 -3.946690 4 C px Vector 189 Occ=0.000000D+00 E= 8.478405D-01 MO Center= -5.7D-02, -3.6D-01, -6.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.924848 7 C s 43 11.808846 2 N s 130 -11.535384 5 C s 165 10.210435 7 C s 252 -9.612547 10 C s 223 8.229380 9 C s 97 -6.732918 4 C s 133 6.460218 5 C pz 287 5.997509 11 C py 430 5.897131 16 N s Vector 190 Occ=0.000000D+00 E= 8.673955D-01 MO Center= 1.2D-01, 8.0D-01, 1.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 8.343201 23 H s 223 -6.573729 9 C s 401 -6.585839 15 O s 165 5.496308 7 C s 314 5.059179 12 N s 430 5.034521 16 N s 169 4.830730 7 C s 194 -4.415459 8 C s 257 -4.161832 10 C px 130 -3.952188 5 C s Vector 191 Occ=0.000000D+00 E= 8.737947D-01 MO Center= 4.0D-01, -3.3D-01, 6.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -12.233824 9 C s 194 11.595178 8 C s 39 6.703452 2 N s 97 -6.569719 4 C s 488 5.243894 18 O s 546 -4.933160 23 H s 310 -4.813564 12 N s 430 -4.310607 16 N s 281 4.210938 11 C s 224 4.082365 9 C px Vector 192 Occ=0.000000D+00 E= 8.823525D-01 MO Center= -3.2D-01, -3.6D-01, -1.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.286387 4 C s 126 -10.709615 5 C s 169 10.100716 7 C s 165 8.495237 7 C s 223 -7.967180 9 C s 43 -7.025952 2 N s 133 6.107776 5 C pz 194 5.804784 8 C s 254 4.069386 10 C py 14 4.048075 1 O s Vector 193 Occ=0.000000D+00 E= 8.873559D-01 MO Center= -7.6D-01, 4.7D-01, -5.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 10.022918 5 C s 43 -8.803546 2 N s 165 -8.248962 7 C s 426 8.109427 16 N s 169 -8.001392 7 C s 430 -7.454824 16 N s 252 -6.935080 10 C s 102 -6.016223 4 C px 126 5.995160 5 C s 199 -5.127198 8 C px Vector 194 Occ=0.000000D+00 E= 8.956003D-01 MO Center= 2.0D-01, -6.0D-01, 3.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 16.228822 11 C s 97 -10.317617 4 C s 98 -8.334760 4 C px 282 -5.572581 11 C px 546 5.469492 23 H s 128 5.255912 5 C py 194 -5.102779 8 C s 126 4.672514 5 C s 372 4.236241 14 O s 430 4.204832 16 N s Vector 195 Occ=0.000000D+00 E= 9.057096D-01 MO Center= -5.2D-01, 2.7D-01, -2.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.229450 11 C s 97 -7.603088 4 C s 254 6.137337 10 C py 426 -6.025897 16 N s 165 -5.988820 7 C s 195 -5.725951 8 C px 224 -5.417128 9 C px 132 4.711031 5 C py 128 -4.271469 5 C py 45 4.185680 2 N py Vector 196 Occ=0.000000D+00 E= 9.115647D-01 MO Center= 2.1D-01, 6.7D-01, 2.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 -6.085102 23 H s 224 6.034203 9 C px 199 -4.907848 8 C px 254 -4.876351 10 C py 98 -4.795746 4 C px 126 -4.261290 5 C s 128 4.197124 5 C py 401 4.162836 15 O s 197 3.949916 8 C pz 195 3.852225 8 C px Vector 197 Occ=0.000000D+00 E= 9.210656D-01 MO Center= 4.0D-01, -2.0D-01, 4.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 19.635675 11 C s 252 -14.054780 10 C s 97 -9.712076 4 C s 165 7.587379 7 C s 430 -7.490926 16 N s 401 7.174287 15 O s 546 -6.754162 23 H s 98 -5.711004 4 C px 43 -5.550398 2 N s 169 -5.340100 7 C s Vector 198 Occ=0.000000D+00 E= 9.325690D-01 MO Center= -5.3D-01, 5.3D-01, -5.8D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.958177 7 C s 194 -10.390689 8 C s 223 8.280073 9 C s 169 -7.514451 7 C s 401 -7.363706 15 O s 546 6.987802 23 H s 459 -5.279547 17 O s 132 4.465442 5 C py 129 4.372278 5 C pz 97 -3.935706 4 C s Vector 199 Occ=0.000000D+00 E= 9.596662D-01 MO Center= -2.0D-01, -2.3D-01, 8.9D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.989041 2 N s 426 6.813358 16 N s 252 5.345757 10 C s 43 4.815157 2 N s 225 4.831265 9 C py 401 -4.558609 15 O s 99 4.202081 4 C py 169 3.791629 7 C s 200 3.802802 8 C py 196 -3.529356 8 C py Vector 200 Occ=0.000000D+00 E= 9.686236D-01 MO Center= -1.4D-01, -4.4D-01, -3.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.710339 7 C s 133 9.216407 5 C pz 39 6.844021 2 N s 130 -6.373352 5 C s 310 5.945252 12 N s 281 -5.267170 11 C s 43 4.686437 2 N s 199 4.661006 8 C px 99 4.184316 4 C py 253 -4.041484 10 C px Vector 201 Occ=0.000000D+00 E= 9.810707D-01 MO Center= 1.9D-01, 3.5D-02, -3.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 9.444043 12 N s 281 -7.075500 11 C s 253 -5.942934 10 C px 430 -4.299253 16 N s 199 -4.062360 8 C px 252 -3.641292 10 C s 401 3.553691 15 O s 196 3.511233 8 C py 311 -3.522066 12 N px 165 2.948211 7 C s Vector 202 Occ=0.000000D+00 E= 9.874980D-01 MO Center= 1.3D+00, -4.4D-01, 3.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.723729 7 C s 102 4.594080 4 C px 316 -4.539426 12 N py 133 4.241568 5 C pz 223 -4.128875 9 C s 258 3.712175 10 C py 281 -3.633978 11 C s 103 3.559263 4 C py 287 -3.483628 11 C py 259 3.186395 10 C pz Vector 203 Occ=0.000000D+00 E= 9.938645D-01 MO Center= -1.1D+00, -3.0D-02, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 6.385944 8 C py 201 -4.810386 8 C pz 104 4.596594 4 C pz 310 4.486710 12 N s 132 -3.468584 5 C py 432 -3.390540 16 N py 257 -2.904733 10 C px 165 2.789014 7 C s 433 2.777137 16 N pz 194 -2.577014 8 C s Vector 204 Occ=0.000000D+00 E= 1.008047D+00 MO Center= -5.6D-01, 3.1D-01, -5.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.753118 9 C s 310 -4.183720 12 N s 97 3.819063 4 C s 252 3.692808 10 C s 401 -3.663771 15 O s 254 -3.334111 10 C py 281 -3.328798 11 C s 225 2.706767 9 C py 169 -2.141798 7 C s 253 2.090811 10 C px Vector 205 Occ=0.000000D+00 E= 1.017748D+00 MO Center= -3.1D-01, -1.7D-01, -7.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.146101 11 C s 426 -6.701666 16 N s 43 6.523174 2 N s 194 5.663771 8 C s 314 -5.384939 12 N s 430 -5.103062 16 N s 401 5.038360 15 O s 196 4.330571 8 C py 546 -4.271309 23 H s 98 -4.171145 4 C px Vector 206 Occ=0.000000D+00 E= 1.039148D+00 MO Center= 1.3D-01, -2.8D-01, 9.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.445365 5 C s 223 -9.335576 9 C s 252 5.887432 10 C s 39 4.865701 2 N s 43 -4.102695 2 N s 430 4.100034 16 N s 254 3.964854 10 C py 132 -3.836159 5 C py 196 3.589560 8 C py 97 -3.526014 4 C s Vector 207 Occ=0.000000D+00 E= 1.050696D+00 MO Center= 1.2D+00, -9.5D-03, 2.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.182762 5 C s 43 7.358021 2 N s 225 -7.340437 9 C py 310 -6.513188 12 N s 314 5.726014 12 N s 254 -5.595221 10 C py 253 5.372723 10 C px 224 4.612505 9 C px 195 4.556499 8 C px 372 -4.127353 14 O s Vector 208 Occ=0.000000D+00 E= 1.052748D+00 MO Center= -5.8D-01, -5.6D-01, -5.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.396617 5 C s 43 7.500765 2 N s 223 -7.182849 9 C s 39 -5.727367 2 N s 99 -4.677362 4 C py 430 -4.265055 16 N s 14 -4.120220 1 O s 97 3.957065 4 C s 281 -3.862517 11 C s 310 3.763769 12 N s Vector 209 Occ=0.000000D+00 E= 1.054818D+00 MO Center= -2.7D-01, 6.7D-01, 5.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.910293 5 C s 430 10.967995 16 N s 252 -9.512945 10 C s 194 -6.642505 8 C s 97 -5.233251 4 C s 228 5.158957 9 C px 459 -5.125351 17 O s 225 -4.996705 9 C py 223 4.344805 9 C s 314 -4.353308 12 N s Vector 210 Occ=0.000000D+00 E= 1.066253D+00 MO Center= 5.7D-01, -2.0D-02, 2.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -8.255108 11 C s 194 7.649222 8 C s 254 -7.471011 10 C py 314 5.156316 12 N s 224 4.989029 9 C px 165 -3.496071 7 C s 282 -3.282213 11 C px 253 -3.039163 10 C px 252 2.940483 10 C s 99 2.924479 4 C py Vector 211 Occ=0.000000D+00 E= 1.080440D+00 MO Center= -2.3D-02, 2.1D-01, -3.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.046996 7 C s 223 -7.710088 9 C s 97 7.043642 4 C s 165 6.985485 7 C s 194 6.881589 8 C s 426 -6.668052 16 N s 126 -6.369188 5 C s 252 6.327925 10 C s 430 5.676165 16 N s 130 -5.246932 5 C s Vector 212 Occ=0.000000D+00 E= 1.104642D+00 MO Center= 1.9D-01, 7.6D-01, 5.5D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 15.002734 8 C s 126 13.029016 5 C s 426 -10.664871 16 N s 224 10.160796 9 C px 196 7.311694 8 C py 169 -7.093285 7 C s 281 -6.983528 11 C s 165 -6.397521 7 C s 310 6.106527 12 N s 223 -5.405509 9 C s Vector 213 Occ=0.000000D+00 E= 1.116402D+00 MO Center= 1.5D-01, -2.9D-01, -6.8D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.297434 11 C s 97 -9.189182 4 C s 39 6.955001 2 N s 252 -5.530444 10 C s 253 5.137035 10 C px 194 -4.939993 8 C s 310 -4.640189 12 N s 430 -4.478433 16 N s 99 4.446995 4 C py 257 3.978015 10 C px Vector 214 Occ=0.000000D+00 E= 1.128251D+00 MO Center= 1.7D-01, -5.4D-02, -1.8D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.874367 5 C s 43 -8.564235 2 N s 194 -7.883251 8 C s 169 -6.070035 7 C s 99 -5.688189 4 C py 224 -4.926877 9 C px 254 4.934029 10 C py 225 4.368000 9 C py 130 4.155651 5 C s 282 3.397833 11 C px Vector 215 Occ=0.000000D+00 E= 1.138577D+00 MO Center= -4.1D-01, -4.4D-01, -2.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.020677 9 C s 252 -10.347989 10 C s 281 9.634003 11 C s 97 -9.275188 4 C s 253 8.718350 10 C px 126 -7.342302 5 C s 43 -6.735017 2 N s 430 6.636501 16 N s 314 -5.513199 12 N s 169 -5.299623 7 C s Vector 216 Occ=0.000000D+00 E= 1.142853D+00 MO Center= 2.3D-02, -1.1D-01, -9.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.588409 2 N s 252 -4.218967 10 C s 283 3.299350 11 C py 228 -3.214823 9 C px 131 -3.125088 5 C px 199 3.111174 8 C px 194 2.891930 8 C s 310 2.589618 12 N s 316 2.449526 12 N py 14 -2.316382 1 O s Vector 217 Occ=0.000000D+00 E= 1.162568D+00 MO Center= -4.0D-01, -2.6D-01, -3.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.184479 5 C s 196 7.619533 8 C py 194 -7.536176 8 C s 97 -6.788429 4 C s 252 -6.445358 10 C s 223 5.496930 9 C s 281 4.280865 11 C s 225 -4.175006 9 C py 401 4.089868 15 O s 129 3.700224 5 C pz Vector 218 Occ=0.000000D+00 E= 1.172597D+00 MO Center= 5.6D-01, 3.7D-01, -7.6D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.647949 7 C s 310 -4.560190 12 N s 426 -4.263512 16 N s 343 3.874312 13 O s 194 -3.334383 8 C s 224 -3.206004 9 C px 254 3.082066 10 C py 133 3.028318 5 C pz 102 2.959721 4 C px 195 -2.934687 8 C px Vector 219 Occ=0.000000D+00 E= 1.177773D+00 MO Center= 7.6D-01, 3.1D-01, 1.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.952261 10 C s 43 -5.325556 2 N s 343 -4.307108 13 O s 430 -4.019544 16 N s 224 -3.780753 9 C px 311 3.371987 12 N px 165 -3.152849 7 C s 401 3.137849 15 O s 126 3.078050 5 C s 98 3.037878 4 C px Vector 220 Occ=0.000000D+00 E= 1.186654D+00 MO Center= -5.4D-01, -4.1D-01, -5.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 11.335195 16 N s 126 -9.159898 5 C s 252 7.392434 10 C s 196 -6.913252 8 C py 169 -6.393776 7 C s 127 -6.245504 5 C px 223 -6.247937 9 C s 195 5.875900 8 C px 97 5.578820 4 C s 281 -5.058625 11 C s Vector 221 Occ=0.000000D+00 E= 1.188195D+00 MO Center= -4.8D-01, -4.2D-01, -3.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.472189 9 C s 252 -10.258299 10 C s 281 10.154442 11 C s 97 -8.329748 4 C s 165 8.288105 7 C s 126 7.383373 5 C s 253 7.254626 10 C px 39 6.629429 2 N s 194 -6.402472 8 C s 225 -6.360858 9 C py Vector 222 Occ=0.000000D+00 E= 1.192064D+00 MO Center= -2.6D-01, 1.3D+00, 3.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.052054 5 C s 97 -8.082477 4 C s 459 5.547617 17 O s 401 -5.235828 15 O s 99 -4.508770 4 C py 430 -3.893537 16 N s 314 3.756487 12 N s 195 3.707419 8 C px 281 3.472115 11 C s 229 3.180633 9 C py Vector 223 Occ=0.000000D+00 E= 1.200487D+00 MO Center= 4.0D-01, -1.2D+00, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.895107 16 N s 126 4.942185 5 C s 488 -3.841767 18 O s 223 3.179821 9 C s 252 -2.959430 10 C s 200 -2.871061 8 C py 165 -2.823656 7 C s 99 -2.699218 4 C py 43 -2.666118 2 N s 103 -2.634462 4 C py Vector 224 Occ=0.000000D+00 E= 1.205346D+00 MO Center= 3.1D-03, -1.5D-01, 1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.637170 5 C s 281 7.863273 11 C s 252 -6.627517 10 C s 426 -4.405657 16 N s 97 -4.121606 4 C s 43 -3.678153 2 N s 283 2.847312 11 C py 196 2.669209 8 C py 132 -2.368897 5 C py 194 -2.275465 8 C s Vector 225 Occ=0.000000D+00 E= 1.208401D+00 MO Center= -9.2D-02, -6.1D-01, -3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.730441 9 C s 169 7.935201 7 C s 194 -7.789293 8 C s 253 6.956443 10 C px 281 6.672742 11 C s 165 6.487485 7 C s 252 -5.656681 10 C s 39 -4.018108 2 N s 283 4.006612 11 C py 225 -3.942506 9 C py Vector 226 Occ=0.000000D+00 E= 1.214818D+00 MO Center= 3.3D-01, -6.8D-01, 1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.122687 5 C s 97 -5.292119 4 C s 99 -5.009717 4 C py 252 -4.934390 10 C s 257 4.323388 10 C px 39 -4.234539 2 N s 132 4.246305 5 C py 426 4.006733 16 N s 225 -3.656251 9 C py 228 -3.339526 9 C px Vector 227 Occ=0.000000D+00 E= 1.224929D+00 MO Center= 1.2D+00, 7.3D-01, 2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.369843 9 C s 252 -10.502203 10 C s 194 -8.690890 8 C s 430 -8.637117 16 N s 169 -8.358640 7 C s 126 7.356735 5 C s 372 6.734969 14 O s 314 -6.479537 12 N s 225 -5.956004 9 C py 253 5.856634 10 C px Vector 228 Occ=0.000000D+00 E= 1.228195D+00 MO Center= -5.8D-01, 3.2D-01, -7.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -7.215768 3 O s 43 6.957374 2 N s 281 6.584139 11 C s 39 5.607667 2 N s 372 -5.398253 14 O s 223 4.884786 9 C s 314 4.760282 12 N s 194 -4.699637 8 C s 103 4.214469 4 C py 126 3.989598 5 C s Vector 229 Occ=0.000000D+00 E= 1.234328D+00 MO Center= -3.5D-01, 2.4D-01, -2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.486448 2 N s 165 -6.848296 7 C s 169 -6.877670 7 C s 133 -5.506783 5 C pz 14 -4.633374 1 O s 39 4.478381 2 N s 223 -4.449384 9 C s 103 4.356992 4 C py 97 4.156450 4 C s 72 -3.927500 3 O s Vector 230 Occ=0.000000D+00 E= 1.242366D+00 MO Center= 3.9D-01, 2.9D-01, 3.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.122924 16 N s 126 5.985636 5 C s 314 4.925487 12 N s 488 -4.596888 18 O s 343 -4.472073 13 O s 257 -4.241186 10 C px 200 -4.140582 8 C py 281 4.033119 11 C s 286 3.870673 11 C px 165 -3.672416 7 C s Vector 231 Occ=0.000000D+00 E= 1.243004D+00 MO Center= 8.7D-02, 4.1D-02, -1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 10.073879 10 C s 281 -8.310155 11 C s 169 5.407518 7 C s 39 4.701799 2 N s 194 4.269080 8 C s 283 -4.237054 11 C py 195 -3.954117 8 C px 253 -3.847105 10 C px 133 3.787584 5 C pz 426 -3.479227 16 N s Vector 232 Occ=0.000000D+00 E= 1.251642D+00 MO Center= 5.6D-01, -5.5D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.756687 11 C s 126 10.314829 5 C s 99 -7.311778 4 C py 39 -6.266985 2 N s 283 5.009429 11 C py 194 -4.979305 8 C s 43 4.562022 2 N s 97 -4.584239 4 C s 430 -4.578321 16 N s 426 4.368030 16 N s Vector 233 Occ=0.000000D+00 E= 1.260351D+00 MO Center= -7.7D-01, 4.3D-02, 1.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 11.053971 10 C s 223 -6.326233 9 C s 43 5.222139 2 N s 39 4.845876 2 N s 14 -4.369770 1 O s 225 3.963661 9 C py 194 -3.922589 8 C s 72 -3.389221 3 O s 132 -2.754451 5 C py 224 -2.750160 9 C px Vector 234 Occ=0.000000D+00 E= 1.265029D+00 MO Center= 1.4D+00, 1.8D-01, 2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.466597 12 N s 372 -6.447672 14 O s 126 5.407228 5 C s 43 -4.943653 2 N s 72 4.932787 3 O s 257 -3.318231 10 C px 97 -3.181311 4 C s 317 2.762421 12 N pz 281 2.643484 11 C s 44 2.614384 2 N px Vector 235 Occ=0.000000D+00 E= 1.266018D+00 MO Center= -2.6D-01, 4.2D-01, -2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.897989 9 C s 194 -13.122787 8 C s 97 -6.544325 4 C s 169 -6.224833 7 C s 310 -6.041854 12 N s 195 -5.769938 8 C px 224 -5.011230 9 C px 126 4.838135 5 C s 252 4.850700 10 C s 253 4.504720 10 C px Vector 236 Occ=0.000000D+00 E= 1.269871D+00 MO Center= -2.9D-01, 5.4D-01, 1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 9.227622 18 O s 459 -7.877285 17 O s 14 7.724521 1 O s 431 7.753765 16 N px 72 -7.417912 3 O s 44 -6.051776 2 N px 194 -5.352171 8 C s 132 4.564199 5 C py 433 4.557910 16 N pz 372 -4.285884 14 O s Vector 237 Occ=0.000000D+00 E= 1.284152D+00 MO Center= -1.9D-01, -5.5D-01, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.164315 1 O s 72 -6.754692 3 O s 430 6.583156 16 N s 44 -5.780199 2 N px 372 5.557531 14 O s 426 5.045091 16 N s 316 4.649823 12 N py 97 -4.465330 4 C s 343 -4.369681 13 O s 195 4.206851 8 C px Vector 238 Occ=0.000000D+00 E= 1.286648D+00 MO Center= -6.8D-01, -4.4D-01, -3.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.145272 7 C s 43 10.480646 2 N s 252 8.002737 10 C s 488 -7.756440 18 O s 130 -6.744694 5 C s 459 6.186742 17 O s 102 5.696748 4 C px 126 -5.618208 5 C s 431 -5.550106 16 N px 14 -5.124760 1 O s Vector 239 Occ=0.000000D+00 E= 1.288106D+00 MO Center= -3.7D-01, -4.8D-01, -2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.538577 8 C s 126 -9.415892 5 C s 43 6.722532 2 N s 97 6.513166 4 C s 254 -6.108078 10 C py 14 -5.545466 1 O s 45 -5.253388 2 N py 224 5.260550 9 C px 459 -5.046206 17 O s 488 4.827778 18 O s Vector 240 Occ=0.000000D+00 E= 1.297664D+00 MO Center= -1.9D-01, -5.1D-02, -1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 11.823565 12 N s 169 10.811975 7 C s 343 -9.856031 13 O s 488 7.859430 18 O s 257 -6.573222 10 C px 72 6.281976 3 O s 281 -5.884461 11 C s 431 5.616196 16 N px 97 5.457064 4 C s 133 5.048663 5 C pz Vector 241 Occ=0.000000D+00 E= 1.303535D+00 MO Center= -7.6D-01, -6.7D-01, -7.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.259394 5 C s 165 -9.309641 7 C s 169 -6.144438 7 C s 194 -5.243958 8 C s 254 3.973558 10 C py 314 -3.903302 12 N s 200 -3.826723 8 C py 224 -3.465203 9 C px 130 3.438588 5 C s 343 3.359365 13 O s Vector 242 Occ=0.000000D+00 E= 1.314837D+00 MO Center= 3.5D-01, 2.5D-02, 2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 12.253529 8 C s 281 -11.146510 11 C s 254 -8.943905 10 C py 430 -8.340778 16 N s 252 8.241808 10 C s 97 -7.920909 4 C s 283 -7.027394 11 C py 39 6.754615 2 N s 224 6.195354 9 C px 282 -5.744783 11 C px Vector 243 Occ=0.000000D+00 E= 1.323967D+00 MO Center= -5.0D-01, 5.6D-01, -1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 11.635963 12 N s 343 -9.925759 13 O s 430 -9.688900 16 N s 257 -8.907453 10 C px 459 8.621913 17 O s 169 -6.549646 7 C s 426 -5.487835 16 N s 316 5.045821 12 N py 199 -4.931346 8 C px 194 4.864965 8 C s Vector 244 Occ=0.000000D+00 E= 1.327236D+00 MO Center= 4.5D-01, 2.8D-01, -1.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 16.520230 9 C s 97 -11.418877 4 C s 254 -10.988817 10 C py 281 -9.126030 11 C s 169 -8.040030 7 C s 126 7.074688 5 C s 397 -6.404886 15 O s 165 -5.470374 7 C s 283 -5.322826 11 C py 39 4.920669 2 N s Vector 245 Occ=0.000000D+00 E= 1.335823D+00 MO Center= 3.0D-01, 1.6D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 17.062721 11 C s 252 -13.860672 10 C s 169 12.351870 7 C s 97 -11.302598 4 C s 225 -7.401620 9 C py 133 6.999521 5 C pz 14 -6.888558 1 O s 72 6.878579 3 O s 98 -5.824641 4 C px 253 5.617264 10 C px Vector 246 Occ=0.000000D+00 E= 1.347123D+00 MO Center= -1.8D-01, -4.0D-01, -3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.941256 2 N s 97 8.428121 4 C s 314 8.386178 12 N s 14 -7.408123 1 O s 225 6.271345 9 C py 281 -5.929052 11 C s 397 -5.874822 15 O s 430 5.446512 16 N s 372 -4.880748 14 O s 10 4.533304 1 O s Vector 247 Occ=0.000000D+00 E= 1.351265D+00 MO Center= -2.3D-01, 6.2D-01, 3.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -12.910215 16 N s 223 12.837950 9 C s 488 7.971060 18 O s 97 6.624541 4 C s 195 -6.498302 8 C px 372 5.956976 14 O s 169 5.723187 7 C s 455 -5.599636 17 O s 72 5.491948 3 O s 126 -5.069437 5 C s Vector 248 Occ=0.000000D+00 E= 1.356925D+00 MO Center= -2.3D-01, -1.1D+00, -1.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.016293 2 N s 126 -10.636509 5 C s 169 9.243708 7 C s 223 7.371187 9 C s 281 -6.718956 11 C s 488 5.992454 18 O s 72 -5.408729 3 O s 133 5.299008 5 C pz 459 -5.059593 17 O s 68 4.933117 3 O s Vector 249 Occ=0.000000D+00 E= 1.361041D+00 MO Center= 5.7D-01, 7.5D-02, 3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.548156 2 N s 372 8.426311 14 O s 14 -8.214414 1 O s 314 -6.353365 12 N s 195 5.737157 8 C px 98 -5.440360 4 C px 224 4.870199 9 C px 368 -4.648560 14 O s 282 -4.479039 11 C px 97 -4.324058 4 C s Vector 250 Occ=0.000000D+00 E= 1.369577D+00 MO Center= -5.4D-01, 1.3D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.110755 16 N s 459 -8.367975 17 O s 98 6.582405 4 C px 194 6.176307 8 C s 282 6.010649 11 C px 200 -5.666898 8 C py 426 -5.435635 16 N s 14 5.407055 1 O s 169 5.398569 7 C s 44 -5.320731 2 N px Vector 251 Occ=0.000000D+00 E= 1.376837D+00 MO Center= -3.8D-01, 4.1D-01, -8.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 13.995165 16 N s 459 -11.379638 17 O s 169 10.617228 7 C s 43 9.917957 2 N s 281 -8.831465 11 C s 126 -7.145797 5 C s 130 -6.379742 5 C s 314 5.972772 12 N s 254 -5.012033 10 C py 432 4.942989 16 N py Vector 252 Occ=0.000000D+00 E= 1.381828D+00 MO Center= 2.7D-01, -4.6D-01, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 15.539500 11 C s 430 11.559484 16 N s 72 10.253750 3 O s 97 -10.141512 4 C s 98 -9.669283 4 C px 314 -9.049879 12 N s 282 -8.764388 11 C px 14 -8.575896 1 O s 44 8.037323 2 N px 223 6.580186 9 C s Vector 253 Occ=0.000000D+00 E= 1.396741D+00 MO Center= 1.2D-01, 5.8D-01, 3.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.879712 9 C s 343 10.436451 13 O s 488 9.025789 18 O s 314 -7.871722 12 N s 430 -6.445008 16 N s 431 6.289448 16 N px 339 -6.032572 13 O s 316 -5.971370 12 N py 281 5.642443 11 C s 459 -5.643238 17 O s Vector 254 Occ=0.000000D+00 E= 1.402252D+00 MO Center= 4.5D-01, 3.8D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 15.211246 12 N s 169 -13.743946 7 C s 372 -12.139021 14 O s 194 -9.684084 8 C s 257 -7.888639 10 C px 43 -7.653744 2 N s 368 7.435311 14 O s 132 6.549199 5 C py 130 6.509596 5 C s 281 6.424100 11 C s Vector 255 Occ=0.000000D+00 E= 1.408558D+00 MO Center= 8.2D-02, 1.9D-01, -9.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.997356 4 C s 281 -13.129024 11 C s 459 -8.968520 17 O s 126 -8.852027 5 C s 430 7.643184 16 N s 314 -5.667981 12 N s 98 5.144859 4 C px 252 4.675748 10 C s 339 -4.663514 13 O s 99 4.354527 4 C py Vector 256 Occ=0.000000D+00 E= 1.413949D+00 MO Center= 3.2D-01, -1.7D-01, -1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 10.927455 9 C py 223 -9.764174 9 C s 72 -8.686921 3 O s 252 8.203872 10 C s 14 7.592470 1 O s 44 -7.422065 2 N px 254 7.041096 10 C py 343 -6.320012 13 O s 397 -5.934493 15 O s 316 5.678651 12 N py Vector 257 Occ=0.000000D+00 E= 1.424487D+00 MO Center= -6.2D-01, 5.8D-01, -1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 16.962753 18 O s 97 -15.347273 4 C s 43 11.201250 2 N s 431 10.404950 16 N px 430 -9.939628 16 N s 459 -9.649377 17 O s 281 7.013568 11 C s 397 6.651308 15 O s 14 -6.546887 1 O s 253 6.140365 10 C px Vector 258 Occ=0.000000D+00 E= 1.427731D+00 MO Center= -5.8D-01, -3.5D-01, -4.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.714110 2 N s 126 12.441117 5 C s 194 -10.939376 8 C s 72 -9.303002 3 O s 97 -7.910259 4 C s 459 6.563942 17 O s 169 6.414672 7 C s 488 -6.125388 18 O s 68 5.924254 3 O s 165 5.743248 7 C s Vector 259 Occ=0.000000D+00 E= 1.433470D+00 MO Center= 3.7D-01, -2.1D-01, -9.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.203367 4 C s 343 -11.404770 13 O s 316 9.310458 12 N py 372 8.184504 14 O s 126 -7.602561 5 C s 165 -7.245831 7 C s 43 -6.935443 2 N s 339 6.356582 13 O s 430 -6.188824 16 N s 488 6.018240 18 O s Vector 260 Occ=0.000000D+00 E= 1.438477D+00 MO Center= -4.5D-01, -5.5D-01, -6.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.777962 5 C s 194 -14.097735 8 C s 314 -9.315466 12 N s 14 9.197533 1 O s 97 -8.497996 4 C s 281 8.449346 11 C s 72 -8.197604 3 O s 44 -6.462234 2 N px 99 -5.702516 4 C py 252 -5.628730 10 C s Vector 261 Occ=0.000000D+00 E= 1.440819D+00 MO Center= 6.0D-02, 7.5D-02, -5.8D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.307167 16 N s 194 -10.919909 8 C s 459 -9.546985 17 O s 43 -8.169529 2 N s 254 6.466160 10 C py 455 5.325749 17 O s 281 4.968984 11 C s 14 4.834644 1 O s 426 -4.593689 16 N s 103 -4.281270 4 C py Vector 262 Occ=0.000000D+00 E= 1.447686D+00 MO Center= 1.5D-01, -6.7D-02, -3.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 14.173282 16 N s 316 12.861072 12 N py 343 -12.409318 13 O s 372 12.209595 14 O s 72 9.397781 3 O s 488 -8.343837 18 O s 223 -7.326580 9 C s 44 6.930801 2 N px 286 6.888066 11 C px 200 -6.402097 8 C py Vector 263 Occ=0.000000D+00 E= 1.460053D+00 MO Center= -8.5D-01, -8.3D-02, -8.6D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.781120 7 C s 97 16.188440 4 C s 165 12.198533 7 C s 314 10.805514 12 N s 126 -9.848435 5 C s 133 9.681775 5 C pz 281 -8.485807 11 C s 130 -8.214043 5 C s 257 -8.201521 10 C px 225 6.236211 9 C py Vector 264 Occ=0.000000D+00 E= 1.465450D+00 MO Center= -1.7D-01, -4.6D-01, -4.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 15.101240 8 C s 169 12.970170 7 C s 14 11.061573 1 O s 72 -10.698599 3 O s 44 -9.915370 2 N px 126 -9.212227 5 C s 130 -7.266190 5 C s 102 6.902349 4 C px 430 -6.243071 16 N s 200 6.040912 8 C py Vector 265 Occ=0.000000D+00 E= 1.490004D+00 MO Center= -2.9D-01, -5.0D-01, -5.6D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.963659 5 C s 97 -14.266044 4 C s 254 -8.046348 10 C py 282 -7.617911 11 C px 169 -6.136667 7 C s 225 -5.704095 9 C py 223 5.289314 9 C s 196 5.075195 8 C py 430 -4.787436 16 N s 133 -4.084299 5 C pz Vector 266 Occ=0.000000D+00 E= 1.492742D+00 MO Center= -2.7D-01, 1.9D-01, -3.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 13.364413 8 C s 169 -12.096043 7 C s 430 -11.941535 16 N s 97 10.009066 4 C s 165 -9.999281 7 C s 459 8.768582 17 O s 224 7.554469 9 C px 281 -6.544230 11 C s 252 -6.490418 10 C s 314 6.098901 12 N s Vector 267 Occ=0.000000D+00 E= 1.498380D+00 MO Center= -5.5D-02, 9.3D-02, -2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -7.963407 9 C s 72 7.787335 3 O s 44 7.431354 2 N px 14 -7.004414 1 O s 254 6.840601 10 C py 252 -5.235114 10 C s 281 5.040472 11 C s 283 4.684183 11 C py 102 -4.599428 4 C px 224 -4.515649 9 C px Vector 268 Occ=0.000000D+00 E= 1.506111D+00 MO Center= -5.6D-01, -3.6D-01, -5.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.814982 5 C s 98 10.178180 4 C px 282 8.093135 11 C px 99 -7.465424 4 C py 72 7.406636 3 O s 169 -7.379920 7 C s 10 7.285135 1 O s 254 6.994149 10 C py 44 6.656567 2 N px 68 -6.470640 3 O s Vector 269 Occ=0.000000D+00 E= 1.507868D+00 MO Center= -1.7D-01, 1.0D-01, -2.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 15.861948 10 C s 97 14.892112 4 C s 223 -12.434202 9 C s 281 -12.459747 11 C s 194 8.196082 8 C s 253 -7.280752 10 C px 225 6.933871 9 C py 310 6.770004 12 N s 282 6.337428 11 C px 126 -6.211784 5 C s Vector 270 Occ=0.000000D+00 E= 1.516250D+00 MO Center= 1.6D-01, -6.5D-01, -2.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -9.858677 10 C s 169 9.527492 7 C s 126 9.339720 5 C s 165 8.492831 7 C s 194 -7.244285 8 C s 43 5.587093 2 N s 128 -4.911859 5 C py 130 -4.881958 5 C s 430 4.863621 16 N s 281 4.492618 11 C s Vector 271 Occ=0.000000D+00 E= 1.529187D+00 MO Center= 6.2D-03, -1.7D-01, -7.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.562507 7 C s 459 -7.259106 17 O s 430 6.916375 16 N s 432 4.948236 16 N py 200 -4.571325 8 C py 126 -3.537424 5 C s 194 -3.381805 8 C s 199 3.293479 8 C px 14 -3.225133 1 O s 224 -3.212474 9 C px Vector 272 Occ=0.000000D+00 E= 1.529614D+00 MO Center= 1.1D-01, 9.4D-01, 2.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 26.876702 9 C s 252 -24.263903 10 C s 281 15.892075 11 C s 194 -10.059571 8 C s 97 -9.113709 4 C s 253 8.533242 10 C px 546 8.034933 23 H s 401 -7.735091 15 O s 43 -5.862003 2 N s 283 5.762980 11 C py Vector 273 Occ=0.000000D+00 E= 1.542785D+00 MO Center= -4.6D-01, 5.3D-01, -2.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 27.813817 5 C s 97 -14.907258 4 C s 252 -14.124481 10 C s 195 11.090487 8 C px 223 -9.743213 9 C s 196 9.099746 8 C py 197 8.019969 8 C pz 488 7.450685 18 O s 224 7.351378 9 C px 455 7.311105 17 O s Vector 274 Occ=0.000000D+00 E= 1.545216D+00 MO Center= -5.4D-01, -1.1D-01, -6.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.958081 11 C s 98 -8.673083 4 C px 97 -7.538419 4 C s 14 7.045863 1 O s 169 -6.806420 7 C s 430 -6.542289 16 N s 126 -6.458995 5 C s 10 -5.263211 1 O s 224 -5.021812 9 C px 282 -5.003632 11 C px Vector 275 Occ=0.000000D+00 E= 1.583044D+00 MO Center= -2.1D-01, 1.0D-01, -2.9D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 15.972845 8 C s 281 15.289246 11 C s 223 -13.922411 9 C s 126 11.236135 5 C s 430 -10.953357 16 N s 97 -10.415495 4 C s 99 -7.921173 4 C py 254 7.830383 10 C py 283 7.613601 11 C py 169 -6.685482 7 C s Vector 276 Occ=0.000000D+00 E= 1.588734D+00 MO Center= -1.9D-01, 1.5D-02, -1.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.466648 5 C s 281 -9.649548 11 C s 165 8.885875 7 C s 252 8.513503 10 C s 129 7.527877 5 C pz 223 -7.271024 9 C s 195 5.996051 8 C px 196 5.481010 8 C py 99 -4.705873 4 C py 546 4.612225 23 H s Vector 277 Occ=0.000000D+00 E= 1.597143D+00 MO Center= -5.9D-02, -5.2D-01, -3.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 26.823145 11 C s 97 -19.817428 4 C s 252 -13.878796 10 C s 126 8.726235 5 C s 283 6.180127 11 C py 194 -5.575800 8 C s 98 -5.237281 4 C px 99 -5.085216 4 C py 254 4.534740 10 C py 93 4.435877 4 C s Vector 278 Occ=0.000000D+00 E= 1.602505D+00 MO Center= -5.8D-01, 2.4D-01, -4.7D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 25.312107 5 C s 223 24.750298 9 C s 194 -23.236724 8 C s 252 -21.830542 10 C s 169 -14.356410 7 C s 225 -11.120804 9 C py 43 -10.571420 2 N s 397 8.399245 15 O s 130 8.270283 5 C s 196 8.132327 8 C py Vector 279 Occ=0.000000D+00 E= 1.611257D+00 MO Center= -3.6D-01, 3.4D-01, -2.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 13.799981 8 C s 169 -11.492878 7 C s 223 -11.141757 9 C s 165 -10.062434 7 C s 126 -9.840877 5 C s 252 7.209357 10 C s 99 6.455497 4 C py 130 6.370684 5 C s 224 6.159943 9 C px 195 5.395536 8 C px Vector 280 Occ=0.000000D+00 E= 1.624028D+00 MO Center= -6.3D-01, 8.1D-01, -4.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.873212 11 C s 194 -8.193746 8 C s 97 -7.592658 4 C s 252 -6.465536 10 C s 169 -6.337377 7 C s 254 5.994935 10 C py 126 4.944144 5 C s 130 4.476256 5 C s 283 4.195316 11 C py 99 -4.034800 4 C py Vector 281 Occ=0.000000D+00 E= 1.627868D+00 MO Center= 1.6D-02, -9.3D-02, -9.3D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.263813 9 C s 195 -6.855613 8 C px 126 -6.441321 5 C s 194 -5.332900 8 C s 97 -4.883656 4 C s 128 -4.731997 5 C py 224 -4.273072 9 C px 39 4.093256 2 N s 459 3.906691 17 O s 484 3.898485 18 O s Vector 282 Occ=0.000000D+00 E= 1.637981D+00 MO Center= -3.5D-01, -2.8D-01, -2.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.229411 5 C s 196 7.407205 8 C py 252 -7.380035 10 C s 426 -6.882315 16 N s 430 -6.497990 16 N s 225 -5.372854 9 C py 165 -5.291746 7 C s 127 5.200952 5 C px 223 5.040131 9 C s 169 -4.993556 7 C s Vector 283 Occ=0.000000D+00 E= 1.645511D+00 MO Center= -4.8D-01, -7.9D-01, -1.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.691568 8 C s 223 -6.416928 9 C s 169 -4.107367 7 C s 126 -3.458436 5 C s 195 3.454088 8 C px 224 3.450425 9 C px 98 -3.384123 4 C px 546 2.886937 23 H s 97 -2.762951 4 C s 165 -2.753223 7 C s Vector 284 Occ=0.000000D+00 E= 1.659965D+00 MO Center= -8.1D-01, -3.1D-01, -8.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.095019 7 C s 126 10.396118 5 C s 281 6.786538 11 C s 194 -6.603566 8 C s 128 6.515147 5 C py 130 -6.230825 5 C s 252 -6.003739 10 C s 196 4.853561 8 C py 133 4.616430 5 C pz 314 4.563893 12 N s Vector 285 Occ=0.000000D+00 E= 1.671028D+00 MO Center= 1.7D+00, 9.6D-02, 5.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.424799 5 C s 224 6.287148 9 C px 97 -5.889919 4 C s 281 -5.199342 11 C s 196 5.077823 8 C py 195 4.608019 8 C px 129 4.411080 5 C pz 165 4.380961 7 C s 254 -4.370456 10 C py 488 2.904491 18 O s Vector 286 Occ=0.000000D+00 E= 1.678389D+00 MO Center= -2.8D-01, 4.9D-01, -3.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.114421 4 C s 165 -6.984525 7 C s 252 6.299022 10 C s 126 -6.082475 5 C s 43 -5.702684 2 N s 281 -5.590226 11 C s 129 -5.391836 5 C pz 223 -5.374465 9 C s 169 -5.306410 7 C s 194 4.542919 8 C s Vector 287 Occ=0.000000D+00 E= 1.685602D+00 MO Center= 2.5D-02, -1.4D-01, -4.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.567039 11 C s 430 4.605609 16 N s 310 -4.356521 12 N s 426 4.368436 16 N s 254 3.816442 10 C py 43 3.658921 2 N s 165 -3.673987 7 C s 223 -3.541287 9 C s 195 3.509506 8 C px 39 -3.446687 2 N s Vector 288 Occ=0.000000D+00 E= 1.694444D+00 MO Center= -3.9D-01, -2.8D-01, -5.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.005310 5 C s 430 5.507280 16 N s 194 -5.465306 8 C s 281 -4.628970 11 C s 426 -4.628513 16 N s 97 -4.507341 4 C s 98 4.364699 4 C px 169 -4.306082 7 C s 122 -4.142206 5 C s 39 4.118444 2 N s Vector 289 Occ=0.000000D+00 E= 1.714680D+00 MO Center= -1.2D+00, -1.4D-01, -6.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 13.090025 8 C s 281 -11.873617 11 C s 126 11.319528 5 C s 223 -11.167976 9 C s 252 8.060286 10 C s 97 5.507967 4 C s 98 5.213870 4 C px 165 -4.542915 7 C s 195 3.972330 8 C px 129 -3.680118 5 C pz Vector 290 Occ=0.000000D+00 E= 1.726280D+00 MO Center= -5.8D-02, -2.9D-01, -1.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.738455 5 C s 426 7.928886 16 N s 194 -7.404887 8 C s 97 -6.788514 4 C s 225 6.362199 9 C py 169 -5.080161 7 C s 196 -4.700963 8 C py 254 4.427632 10 C py 287 3.542542 11 C py 536 3.551472 22 H s Vector 291 Occ=0.000000D+00 E= 1.736879D+00 MO Center= 1.9D-01, -6.3D-01, -2.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 16.336312 9 C s 194 -10.718742 8 C s 310 -10.138407 12 N s 253 9.304374 10 C px 225 -8.114992 9 C py 195 -7.830194 8 C px 224 -7.318207 9 C px 397 5.980771 15 O s 426 -5.922942 16 N s 252 -5.791484 10 C s Vector 292 Occ=0.000000D+00 E= 1.743796D+00 MO Center= 8.9D-02, -7.5D-01, 1.8D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.077023 5 C s 97 -9.146391 4 C s 281 8.863020 11 C s 39 5.906822 2 N s 194 -5.605535 8 C s 223 5.111427 9 C s 122 -3.978009 5 C s 103 3.782169 4 C py 287 -3.644345 11 C py 536 -3.662139 22 H s Vector 293 Occ=0.000000D+00 E= 1.762837D+00 MO Center= -8.1D-01, -2.3D-01, -5.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 13.467170 10 C s 223 -10.565707 9 C s 225 8.331033 9 C py 194 8.029506 8 C s 253 -6.471779 10 C px 98 -6.292919 4 C px 126 -6.072749 5 C s 196 -5.993748 8 C py 283 -5.957729 11 C py 397 -5.874568 15 O s Vector 294 Occ=0.000000D+00 E= 1.775594D+00 MO Center= -7.2D-01, -8.5D-02, -7.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 7.862710 8 C py 225 -7.398065 9 C py 254 -6.975254 10 C py 97 6.231367 4 C s 224 5.323572 9 C px 169 -4.681312 7 C s 281 -4.496521 11 C s 223 4.218490 9 C s 197 4.073832 8 C pz 195 3.957237 8 C px Vector 295 Occ=0.000000D+00 E= 1.799145D+00 MO Center= 2.4D-01, 5.2D-01, 3.0D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.664850 4 C s 281 -7.720420 11 C s 169 -6.263718 7 C s 282 4.920305 11 C px 98 4.747986 4 C px 427 -4.547710 16 N px 43 -4.255048 2 N s 194 4.195374 8 C s 130 4.074095 5 C s 430 -3.887502 16 N s Vector 296 Occ=0.000000D+00 E= 1.806562D+00 MO Center= -1.6D-01, -3.6D-02, -8.9D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 22.206975 5 C s 122 -7.507026 5 C s 39 -6.055098 2 N s 140 -5.425313 5 C dxx 165 -5.056158 7 C s 127 4.685545 5 C px 99 -4.625336 4 C py 145 -4.124810 5 C dzz 310 -4.094571 12 N s 143 -3.742547 5 C dyy Vector 297 Occ=0.000000D+00 E= 1.820416D+00 MO Center= -8.9D-01, -2.9D-01, -7.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.375958 11 C s 223 6.380385 9 C s 126 -5.709762 5 C s 195 -5.500595 8 C px 224 -5.336784 9 C px 253 4.972506 10 C px 310 -4.729729 12 N s 131 -4.536166 5 C px 98 -3.676668 4 C px 196 -3.556182 8 C py Vector 298 Occ=0.000000D+00 E= 1.827116D+00 MO Center= 1.0D+00, 2.3D-03, 2.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.035891 11 C s 310 -5.339133 12 N s 224 -5.261926 9 C px 97 -5.148878 4 C s 252 -4.799780 10 C s 253 4.716383 10 C px 254 4.636149 10 C py 195 -4.340339 8 C px 126 4.002953 5 C s 283 3.788462 11 C py Vector 299 Occ=0.000000D+00 E= 1.842201D+00 MO Center= -8.7D-02, 1.8D-01, -2.4D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.338247 9 C s 426 -6.791258 16 N s 97 -5.819743 4 C s 225 -5.542043 9 C py 196 4.873302 8 C py 252 -4.727800 10 C s 195 -4.542350 8 C px 397 3.715605 15 O s 428 3.162949 16 N py 144 -2.983584 5 C dyz Vector 300 Occ=0.000000D+00 E= 1.858961D+00 MO Center= -9.7D-01, -9.8D-02, -1.0D+00, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 15.882800 7 C s 126 -12.695728 5 C s 161 -7.361342 7 C s 223 5.816827 9 C s 182 -5.390668 7 C dyy 122 5.148718 5 C s 179 -4.846930 7 C dxx 102 4.444721 4 C px 129 4.371724 5 C pz 143 4.189056 5 C dyy Vector 301 Occ=0.000000D+00 E= 1.865764D+00 MO Center= -1.2D-01, 1.3D-01, -1.7D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.956781 5 C s 252 5.607150 10 C s 122 -3.819253 5 C s 140 -3.157380 5 C dxx 426 -2.996190 16 N s 311 2.778589 12 N px 145 -2.508008 5 C dzz 310 -2.423267 12 N s 41 -2.055599 2 N py 147 1.942285 6 H s Vector 302 Occ=0.000000D+00 E= 1.892870D+00 MO Center= -7.1D-02, 6.8D-02, 1.9D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.693051 9 C s 126 8.398168 5 C s 281 6.691854 11 C s 253 5.597218 10 C px 195 -5.025628 8 C px 196 5.033872 8 C py 225 -4.948707 9 C py 310 -4.958029 12 N s 426 -4.916497 16 N s 397 4.066170 15 O s Vector 303 Occ=0.000000D+00 E= 1.920496D+00 MO Center= -8.5D-01, -4.5D-01, -5.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.409311 5 C s 194 -7.125870 8 C s 223 6.928219 9 C s 165 -6.169616 7 C s 252 -5.206759 10 C s 253 4.254742 10 C px 161 4.093078 7 C s 281 3.987100 11 C s 97 -3.892118 4 C s 225 -3.650117 9 C py Vector 304 Occ=0.000000D+00 E= 1.953837D+00 MO Center= -5.9D-02, -1.1D+00, -1.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -12.128214 8 C s 253 11.803789 10 C px 310 -11.484415 12 N s 126 11.271074 5 C s 97 -8.727118 4 C s 223 8.236225 9 C s 39 6.368048 2 N s 99 6.145279 4 C py 225 -5.926727 9 C py 311 5.866998 12 N px Vector 305 Occ=0.000000D+00 E= 1.965398D+00 MO Center= 8.6D-01, 6.7D-02, 2.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.131324 5 C s 165 -4.296561 7 C s 97 -4.185481 4 C s 39 -4.034584 2 N s 122 -3.945377 5 C s 253 -3.820616 10 C px 314 3.745754 12 N s 310 -3.664215 12 N s 43 3.582232 2 N s 140 -3.555417 5 C dxx Vector 306 Occ=0.000000D+00 E= 1.975454D+00 MO Center= 1.8D+00, -1.8D-01, 5.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.706700 11 C s 252 -5.594411 10 C s 312 -5.438101 12 N py 254 4.638591 10 C py 196 4.547303 8 C py 97 -3.939582 4 C s 368 -3.483151 14 O s 39 3.378622 2 N s 339 3.311710 13 O s 427 -2.870082 16 N px Vector 307 Occ=0.000000D+00 E= 1.993351D+00 MO Center= 8.5D-02, 2.0D-01, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.023339 9 C s 426 -9.604407 16 N s 196 8.503601 8 C py 195 -8.240631 8 C px 252 -5.740859 10 C s 428 5.708229 16 N py 225 -5.317914 9 C py 99 4.281645 4 C py 40 3.499135 2 N px 427 -3.411636 16 N px Vector 308 Occ=0.000000D+00 E= 2.017522D+00 MO Center= 1.2D-01, -1.0D+00, 2.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.680421 11 C s 310 -10.454673 12 N s 126 -8.178451 5 C s 39 -7.016141 2 N s 98 -6.563889 4 C px 314 4.986972 12 N s 169 4.361096 7 C s 41 -4.169616 2 N py 254 3.681330 10 C py 223 -3.429302 9 C s Vector 309 Occ=0.000000D+00 E= 2.029269D+00 MO Center= -3.6D-01, -2.3D-01, -7.4D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 15.842395 16 N s 223 -10.199666 9 C s 196 -7.718945 8 C py 195 6.728768 8 C px 225 6.462580 9 C py 39 -6.369519 2 N s 310 6.335833 12 N s 253 -5.560956 10 C px 252 4.972583 10 C s 428 -4.479907 16 N py Vector 310 Occ=0.000000D+00 E= 2.048822D+00 MO Center= -9.7D-01, -6.5D-01, -2.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 14.442021 2 N s 426 -10.671969 16 N s 196 7.051050 8 C py 281 6.884732 11 C s 43 -6.425345 2 N s 99 6.435374 4 C py 97 -5.813519 4 C s 282 -4.886094 11 C px 98 -4.565595 4 C px 128 4.033468 5 C py Vector 311 Occ=0.000000D+00 E= 2.054695D+00 MO Center= -6.4D-02, -5.7D-01, 6.3D-04, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 14.997929 2 N s 310 -14.851184 12 N s 426 11.366340 16 N s 43 -7.199438 2 N s 169 -6.392829 7 C s 253 6.193831 10 C px 98 5.951391 4 C px 41 5.112548 2 N py 130 4.890451 5 C s 97 -4.371967 4 C s Vector 312 Occ=0.000000D+00 E= 2.072145D+00 MO Center= -6.3D-01, 6.4D-01, -3.2D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.241734 9 C s 195 -9.454939 8 C px 39 6.352093 2 N s 194 -5.962978 8 C s 99 5.514730 4 C py 126 -4.933542 5 C s 224 -4.779911 9 C px 428 3.938513 16 N py 98 -3.562277 4 C px 254 -3.550136 10 C py Vector 313 Occ=0.000000D+00 E= 2.085969D+00 MO Center= -5.6D-01, 2.9D-01, -1.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 13.139397 16 N s 281 12.167759 11 C s 98 -8.342981 4 C px 128 7.896652 5 C py 194 -7.340297 8 C s 430 -5.833088 16 N s 39 -4.871058 2 N s 100 -4.182242 4 C pz 195 4.179180 8 C px 282 -3.628673 11 C px Vector 314 Occ=0.000000D+00 E= 2.094282D+00 MO Center= -1.6D-01, 2.2D-01, 1.4D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.016247 11 C s 254 6.213276 10 C py 310 6.143928 12 N s 128 -6.098647 5 C py 195 -5.969786 8 C px 283 4.524806 11 C py 97 -4.431709 4 C s 126 -4.316986 5 C s 224 -4.232770 9 C px 99 -3.988107 4 C py Vector 315 Occ=0.000000D+00 E= 2.108962D+00 MO Center= -4.7D-02, 1.0D+00, 2.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.490924 11 C s 169 -6.029487 7 C s 98 -5.574028 4 C px 253 4.643717 10 C px 195 -4.120590 8 C px 224 -4.104795 9 C px 196 -3.915712 8 C py 223 3.894656 9 C s 126 -3.752397 5 C s 130 3.693098 5 C s Vector 316 Occ=0.000000D+00 E= 2.124111D+00 MO Center= -1.8D-01, 7.8D-01, 6.7D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 7.685379 5 C py 97 6.825082 4 C s 254 -4.838434 10 C py 401 4.786550 15 O s 99 4.500377 4 C py 281 -4.470950 11 C s 546 -4.382092 23 H s 194 -4.142852 8 C s 126 -3.963983 5 C s 225 -3.540933 9 C py Vector 317 Occ=0.000000D+00 E= 2.145102D+00 MO Center= -4.5D-01, 4.4D-01, -1.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.893807 5 C s 196 7.800250 8 C py 310 7.666693 12 N s 169 7.066734 7 C s 99 -5.654068 4 C py 127 4.762196 5 C px 223 -4.579391 9 C s 129 4.472509 5 C pz 98 3.767688 4 C px 281 -3.740994 11 C s Vector 318 Occ=0.000000D+00 E= 2.147629D+00 MO Center= 2.2D-01, 8.6D-01, 2.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 5.164976 8 C py 310 4.782059 12 N s 39 4.414518 2 N s 225 -4.050551 9 C py 129 3.980220 5 C pz 126 3.635503 5 C s 314 -3.422515 12 N s 98 3.168836 4 C px 252 -3.120669 10 C s 430 -2.939191 16 N s Vector 319 Occ=0.000000D+00 E= 2.173285D+00 MO Center= 1.0D+00, -1.2D+00, 4.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.741712 7 C s 295 2.656154 11 C dxx 269 -2.561814 10 C dyy 98 -2.191604 4 C px 252 2.077373 10 C s 297 2.085074 11 C dxz 112 -2.015600 4 C dxy 267 2.019356 10 C dxy 298 -1.970883 11 C dyy 130 -1.944886 5 C s Vector 320 Occ=0.000000D+00 E= 2.221047D+00 MO Center= -1.7D-01, 1.6D-01, 9.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.535747 11 C s 97 -3.971922 4 C s 98 -3.826094 4 C px 282 -3.256411 11 C px 426 3.244975 16 N s 253 2.466505 10 C px 39 -2.376057 2 N s 196 -2.282213 8 C py 310 -2.282498 12 N s 100 -2.093218 4 C pz Vector 321 Occ=0.000000D+00 E= 2.224570D+00 MO Center= 1.9D-02, -1.3D+00, -1.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.876484 9 C s 254 -3.292318 10 C py 195 -3.164058 8 C px 194 -2.924275 8 C s 310 -2.155369 12 N s 225 -2.136377 9 C py 281 -1.793237 11 C s 252 -1.421468 10 C s 112 -1.394803 4 C dxy 253 1.372534 10 C px Vector 322 Occ=0.000000D+00 E= 2.272517D+00 MO Center= 5.6D-01, -2.4D-01, 2.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.739646 11 C s 97 -5.721402 4 C s 535 4.649505 22 H s 296 4.513557 11 C dxy 39 -4.467353 2 N s 254 4.093598 10 C py 283 3.585064 11 C py 298 -3.103845 11 C dyy 99 -2.967595 4 C py 112 2.913892 4 C dxy Vector 323 Occ=0.000000D+00 E= 2.310281D+00 MO Center= -2.9D-01, 1.1D+00, 1.9D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 15.989886 16 N s 196 -6.580597 8 C py 126 -6.079509 5 C s 401 -4.986831 15 O s 225 4.808390 9 C py 535 4.778934 22 H s 296 3.952409 11 C dxy 422 -3.834524 16 N s 266 3.714114 10 C dxx 223 -3.687652 9 C s Vector 324 Occ=0.000000D+00 E= 2.329531D+00 MO Center= -1.4D-01, 2.0D-01, 1.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.807527 2 N s 238 -3.583506 9 C dxy 266 2.585561 10 C dxx 169 -2.542656 7 C s 209 -2.394649 8 C dxy 310 2.277506 12 N s 43 -2.204076 2 N s 53 -2.149936 2 N dxx 56 -1.895383 2 N dyy 130 1.897130 5 C s Vector 325 Occ=0.000000D+00 E= 2.348921D+00 MO Center= 9.1D-01, 2.1D-01, 5.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 5.672606 16 N s 310 5.047088 12 N s 225 4.414666 9 C py 196 -3.967804 8 C py 535 -3.853798 22 H s 401 -3.546003 15 O s 43 -3.302040 2 N s 169 -2.970135 7 C s 546 2.785718 23 H s 298 2.770449 11 C dyy Vector 326 Occ=0.000000D+00 E= 2.367055D+00 MO Center= 8.5D-02, 1.0D+00, 3.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 2.738461 12 N s 97 -2.214029 4 C s 430 -1.837662 16 N s 535 1.841884 22 H s 281 1.727219 11 C s 324 -1.657639 12 N dxx 43 1.583146 2 N s 252 -1.577289 10 C s 277 -1.446706 11 C s 298 -1.408697 11 C dyy Vector 327 Occ=0.000000D+00 E= 2.380612D+00 MO Center= -2.4D-01, -1.5D+00, -1.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.542125 7 C s 535 2.877735 22 H s 133 2.391922 5 C pz 130 -2.299879 5 C s 296 2.304940 11 C dxy 266 2.230984 10 C dxx 426 2.139470 16 N s 298 -2.127564 11 C dyy 43 2.090023 2 N s 310 2.007621 12 N s Vector 328 Occ=0.000000D+00 E= 2.423934D+00 MO Center= 3.0D-01, 2.6D-01, 2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.434770 12 N s 281 -3.442833 11 C s 324 -2.577062 12 N dxx 327 -2.462779 12 N dyy 314 2.359752 12 N s 306 -2.226058 12 N s 426 -2.169936 16 N s 43 -2.027178 2 N s 266 2.021755 10 C dxx 209 -2.002845 8 C dxy Vector 329 Occ=0.000000D+00 E= 2.435138D+00 MO Center= 8.1D-01, -6.4D-01, 2.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.172324 2 N s 223 4.874958 9 C s 310 -3.757981 12 N s 194 -3.473946 8 C s 126 -3.066664 5 C s 99 2.753993 4 C py 53 -2.574213 2 N dxx 56 -2.216942 2 N dyy 253 2.162523 10 C px 195 -2.049832 8 C px Vector 330 Occ=0.000000D+00 E= 2.472594D+00 MO Center= -3.7D-01, 1.5D+00, 2.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.556870 9 C s 455 3.353312 17 O s 310 -2.877253 12 N s 440 -2.815567 16 N dxx 209 -2.686004 8 C dxy 238 -2.517061 9 C dxy 211 2.485674 8 C dyy 43 -2.421802 2 N s 126 2.365077 5 C s 399 -2.275010 15 O py Vector 331 Occ=0.000000D+00 E= 2.509019D+00 MO Center= 8.2D-01, 1.1D+00, 5.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 13.243612 15 O s 225 -7.058994 9 C py 426 -7.074531 16 N s 310 -5.322342 12 N s 196 5.050181 8 C py 398 -4.468260 15 O px 252 -4.219410 10 C s 240 -3.825464 9 C dyy 238 -3.469546 9 C dxy 430 3.354920 16 N s Vector 332 Occ=0.000000D+00 E= 2.566861D+00 MO Center= -6.2D-01, 1.1D+00, 6.4D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.159778 5 C s 455 -4.850880 17 O s 194 -4.131233 8 C s 296 4.051232 11 C dxy 99 -3.954123 4 C py 39 -3.728244 2 N s 283 3.401276 11 C py 281 3.295637 11 C s 112 3.231195 4 C dxy 238 -3.201838 9 C dxy Vector 333 Occ=0.000000D+00 E= 2.578441D+00 MO Center= 9.0D-01, 2.9D-01, 4.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 9.591653 15 O s 545 -3.687718 23 H s 252 -3.404908 10 C s 267 -3.420240 10 C dxy 225 -3.385240 9 C py 219 -3.344297 9 C s 398 -3.341624 15 O px 368 3.319365 14 O s 430 3.296894 16 N s 310 -2.453744 12 N s Vector 334 Occ=0.000000D+00 E= 2.616438D+00 MO Center= 2.8D-01, 1.5D+00, 4.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 6.399237 9 C py 194 5.632481 8 C s 397 -5.362213 15 O s 223 -5.107890 9 C s 401 -4.616886 15 O s 455 4.632323 17 O s 195 4.370675 8 C px 224 4.189779 9 C px 430 4.073634 16 N s 399 3.922634 15 O py Vector 335 Occ=0.000000D+00 E= 2.626582D+00 MO Center= 1.9D+00, 4.1D-01, 6.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.092198 13 O s 310 -4.462101 12 N s 455 -4.420046 17 O s 314 4.337016 12 N s 430 -4.220597 16 N s 426 4.016542 16 N s 368 3.863103 14 O s 311 -3.454867 12 N px 397 -3.122649 15 O s 341 -2.843868 13 O py Vector 336 Occ=0.000000D+00 E= 2.642330D+00 MO Center= -1.0D+00, -1.0D+00, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.064480 2 N s 68 -6.179853 3 O s 169 -5.719069 7 C s 43 -5.557265 2 N s 10 -4.565636 1 O s 97 -3.538199 4 C s 126 3.490905 5 C s 69 -2.999887 3 O px 130 2.961934 5 C s 455 -2.330907 17 O s Vector 337 Occ=0.000000D+00 E= 2.655190D+00 MO Center= 1.1D+00, 4.5D-01, 3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.862709 13 O s 312 -4.782231 12 N py 39 4.006164 2 N s 223 -3.816570 9 C s 455 3.822645 17 O s 430 3.641080 16 N s 43 -3.272645 2 N s 68 -3.033401 3 O s 368 -3.013883 14 O s 428 -2.961217 16 N py Vector 338 Occ=0.000000D+00 E= 2.658431D+00 MO Center= 1.1D+00, -5.5D-02, 7.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 7.088455 14 O s 312 4.309882 12 N py 455 4.135725 17 O s 10 -3.564830 1 O s 126 3.520290 5 C s 195 3.533627 8 C px 428 -3.325163 16 N py 254 -3.282419 10 C py 370 3.256944 14 O py 484 -2.924408 18 O s Vector 339 Occ=0.000000D+00 E= 2.677439D+00 MO Center= -9.3D-01, 9.7D-01, -4.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 7.546224 18 O s 223 7.150123 9 C s 195 -6.512979 8 C px 426 -6.246916 16 N s 427 5.014408 16 N px 368 4.145318 14 O s 126 -4.104916 5 C s 169 4.103041 7 C s 455 -4.105322 17 O s 128 -3.931762 5 C py Vector 340 Occ=0.000000D+00 E= 2.693893D+00 MO Center= -1.1D+00, -2.4D+00, -4.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.052990 1 O s 68 -7.962926 3 O s 40 -7.761890 2 N px 98 6.609666 4 C px 281 -6.018042 11 C s 126 5.962024 5 C s 41 5.217873 2 N py 169 -4.822763 7 C s 12 4.007009 1 O py 69 -3.583365 3 O px Vector 341 Occ=0.000000D+00 E= 2.711190D+00 MO Center= -8.5D-01, 7.5D-01, -9.1D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.067566 8 C s 430 -7.260452 16 N s 484 -5.974483 18 O s 126 -4.616200 5 C s 223 -4.396283 9 C s 97 4.262277 4 C s 427 -4.230215 16 N px 459 4.013828 17 O s 296 3.819315 11 C dxy 314 3.733129 12 N s Vector 342 Occ=0.000000D+00 E= 2.783825D+00 MO Center= 5.6D-01, 8.7D-01, 2.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.693938 9 C s 281 5.340099 11 C s 314 -5.235519 12 N s 238 4.781083 9 C dxy 97 -4.722461 4 C s 209 3.826603 8 C dxy 257 3.778592 10 C px 252 -3.559207 10 C s 195 -3.302086 8 C px 253 3.189774 10 C px Vector 343 Occ=0.000000D+00 E= 2.799005D+00 MO Center= 1.2D-01, -9.9D-01, 8.8D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.095246 2 N s 281 -4.966058 11 C s 267 3.482497 10 C dxy 112 3.301705 4 C dxy 72 -3.172460 3 O s 98 2.853243 4 C px 252 2.848143 10 C s 219 2.645630 9 C s 296 2.609947 11 C dxy 325 2.594022 12 N dxy Vector 344 Occ=0.000000D+00 E= 2.815374D+00 MO Center= 1.2D+00, 3.4D-01, 4.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.284089 16 N s 426 4.215347 16 N s 314 -3.967215 12 N s 459 -2.951062 17 O s 196 -2.896267 8 C py 277 -2.715124 11 C s 546 2.630083 23 H s 310 -2.585251 12 N s 311 2.418092 12 N px 488 -2.233441 18 O s Vector 345 Occ=0.000000D+00 E= 2.825074D+00 MO Center= 2.1D-01, -9.4D-01, 1.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.496140 4 C s 223 -5.093096 9 C s 39 -4.795472 2 N s 43 -4.511245 2 N s 169 3.777853 7 C s 430 3.423325 16 N s 314 3.215893 12 N s 194 3.043767 8 C s 14 2.609773 1 O s 103 -2.602650 4 C py Vector 346 Occ=0.000000D+00 E= 2.904016D+00 MO Center= -5.0D-01, 6.2D-01, -1.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.698981 15 O s 169 5.241803 7 C s 426 -5.009602 16 N s 281 -4.821653 11 C s 225 -4.507656 9 C py 39 4.435738 2 N s 43 4.437034 2 N s 254 -3.903555 10 C py 545 -3.582364 23 H s 72 -3.416860 3 O s Vector 347 Occ=0.000000D+00 E= 2.931517D+00 MO Center= -1.0D+00, 6.0D-01, -7.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.183447 5 C s 169 7.012823 7 C s 426 4.435991 16 N s 133 4.225766 5 C pz 130 -4.159383 5 C s 430 3.956086 16 N s 397 -3.583431 15 O s 488 -2.840441 18 O s 102 2.649503 4 C px 199 2.630965 8 C px Vector 348 Occ=0.000000D+00 E= 2.944937D+00 MO Center= -1.2D-01, -3.3D-01, -4.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.898369 5 C s 169 -6.289077 7 C s 430 -5.293227 16 N s 224 4.566831 9 C px 195 4.517028 8 C px 223 -4.251395 9 C s 130 4.119913 5 C s 43 -4.041689 2 N s 199 -3.846532 8 C px 133 -3.570741 5 C pz Vector 349 Occ=0.000000D+00 E= 2.979304D+00 MO Center= -4.8D-01, -9.9D-03, -8.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.622420 5 C s 281 -7.136809 11 C s 194 -6.322395 8 C s 98 5.188016 4 C px 169 -4.177210 7 C s 282 3.613305 11 C px 196 3.345638 8 C py 130 3.259987 5 C s 43 -2.719269 2 N s 505 2.630951 19 H s Vector 350 Occ=0.000000D+00 E= 3.028337D+00 MO Center= -3.9D-01, 2.1D-01, -8.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.023911 5 C s 97 -6.119442 4 C s 430 -5.178054 16 N s 132 3.873044 5 C py 99 -3.428421 4 C py 128 -3.244851 5 C py 169 -2.987907 7 C s 525 2.970382 21 H s 488 2.678074 18 O s 252 -2.364981 10 C s Vector 351 Occ=0.000000D+00 E= 3.034803D+00 MO Center= 4.1D-01, 1.1D+00, 3.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 4.761928 23 H s 200 2.368273 8 C py 455 2.207067 17 O s 43 2.037805 2 N s 430 -2.046758 16 N s 397 -1.978321 15 O s 545 -1.956625 23 H s 310 1.764083 12 N s 229 -1.704994 9 C py 460 -1.509546 17 O px Vector 352 Occ=0.000000D+00 E= 3.052796D+00 MO Center= -3.7D-02, 1.3D-01, -8.2D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.258874 11 C s 223 -4.727986 9 C s 254 3.410584 10 C py 546 3.097577 23 H s 283 3.026650 11 C py 99 -2.479149 4 C py 314 -2.358012 12 N s 39 -2.304825 2 N s 488 -2.137968 18 O s 132 -2.110302 5 C py Vector 353 Occ=0.000000D+00 E= 3.059255D+00 MO Center= 1.1D-01, 3.1D-01, -1.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.486887 5 C s 223 5.015473 9 C s 194 -3.486531 8 C s 252 -3.472724 10 C s 225 -3.170599 9 C py 196 2.822466 8 C py 426 -2.730301 16 N s 169 -2.545787 7 C s 254 -2.193397 10 C py 122 -2.069048 5 C s Vector 354 Occ=0.000000D+00 E= 3.083909D+00 MO Center= -2.7D-01, -1.3D-01, -9.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.012731 7 C s 126 -5.190837 5 C s 281 4.544058 11 C s 194 4.237269 8 C s 130 -3.876362 5 C s 43 3.422339 2 N s 515 3.359801 20 H s 98 -3.224962 4 C px 223 2.829260 9 C s 426 -2.783691 16 N s Vector 355 Occ=0.000000D+00 E= 3.143165D+00 MO Center= 7.0D-02, 3.0D-01, 1.5D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.775188 9 C s 281 3.902420 11 C s 252 -3.412041 10 C s 14 -3.316746 1 O s 253 2.619753 10 C px 44 2.582479 2 N px 97 -2.478974 4 C s 286 2.350859 11 C px 455 -2.186699 17 O s 147 1.967764 6 H s Vector 356 Occ=0.000000D+00 E= 3.161713D+00 MO Center= -1.9D-01, -5.2D-01, -4.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.420227 4 C s 281 -5.329497 11 C s 194 4.574843 8 C s 126 -3.263114 5 C s 535 -3.073791 22 H s 372 2.797039 14 O s 277 2.759591 11 C s 253 -2.736520 10 C px 252 2.721131 10 C s 310 2.523773 12 N s Vector 357 Occ=0.000000D+00 E= 3.186701D+00 MO Center= 7.6D-02, -1.0D-01, -1.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.399588 11 C s 252 -2.103010 10 C s 126 -2.079096 5 C s 254 1.844487 10 C py 515 -1.664586 20 H s 283 1.574306 11 C py 316 -1.569207 12 N py 197 -1.359801 8 C pz 161 1.341200 7 C s 224 -1.340738 9 C px Vector 358 Occ=0.000000D+00 E= 3.207260D+00 MO Center= -7.1D-01, -7.7D-02, -4.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.105279 5 C s 97 -7.892966 4 C s 194 -6.711871 8 C s 281 5.680572 11 C s 252 -5.168223 10 C s 283 3.498434 11 C py 99 -3.459472 4 C py 165 3.394578 7 C s 147 -3.184216 6 H s 14 -3.142044 1 O s Vector 359 Occ=0.000000D+00 E= 3.292865D+00 MO Center= -9.7D-01, 1.5D-02, -9.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 4.396863 16 N s 281 -3.919082 11 C s 252 3.367305 10 C s 147 3.346156 6 H s 169 3.056481 7 C s 165 2.906365 7 C s 223 -2.761848 9 C s 455 2.750698 17 O s 127 2.418499 5 C px 459 -2.392555 17 O s Vector 360 Occ=0.000000D+00 E= 3.305167D+00 MO Center= -7.1D-01, 5.0D-02, -8.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.258377 16 N s 43 -5.156964 2 N s 72 3.511109 3 O s 459 -3.338960 17 O s 126 3.092692 5 C s 200 -3.035458 8 C py 455 2.998741 17 O s 68 -2.700260 3 O s 488 -2.619508 18 O s 97 -2.587351 4 C s Vector 361 Occ=0.000000D+00 E= 3.306502D+00 MO Center= -2.7D-01, -5.8D-01, -7.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.552011 5 C s 43 4.837099 2 N s 165 -4.318233 7 C s 72 -3.138803 3 O s 314 2.733757 12 N s 515 2.680890 20 H s 10 2.645282 1 O s 372 -2.427801 14 O s 397 2.430541 15 O s 14 -2.043377 1 O s Vector 362 Occ=0.000000D+00 E= 3.339943D+00 MO Center= 8.2D-01, 3.6D-01, 3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 9.788069 12 N s 343 -8.966650 13 O s 430 -7.515947 16 N s 43 -6.951247 2 N s 126 -6.295265 5 C s 339 6.286913 13 O s 455 -5.597255 17 O s 14 5.483229 1 O s 459 5.363530 17 O s 10 -4.889019 1 O s Vector 363 Occ=0.000000D+00 E= 3.347243D+00 MO Center= -4.5D-01, -1.6D-01, -8.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.526645 2 N s 430 -4.404172 16 N s 372 4.227833 14 O s 314 -3.800847 12 N s 368 -3.768442 14 O s 10 3.241722 1 O s 455 -3.111209 17 O s 14 -3.047918 1 O s 459 2.892559 17 O s 72 -2.450623 3 O s Vector 364 Occ=0.000000D+00 E= 3.369785D+00 MO Center= -4.7D-02, 4.7D-01, -1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.139442 17 O s 343 7.574827 13 O s 455 -7.219181 17 O s 430 -6.772438 16 N s 43 -6.042264 2 N s 72 6.024606 3 O s 339 -5.864364 13 O s 68 -5.180223 3 O s 316 -4.360724 12 N py 314 -3.980648 12 N s Vector 365 Occ=0.000000D+00 E= 3.387030D+00 MO Center= 1.5D+00, -6.0D-01, 5.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 10.795428 14 O s 368 -8.629565 14 O s 343 -6.947950 13 O s 316 6.313449 12 N py 339 5.412188 13 O s 459 5.090665 17 O s 14 4.712826 1 O s 72 -3.883003 3 O s 126 3.859614 5 C s 314 -3.314395 12 N s Vector 366 Occ=0.000000D+00 E= 3.392556D+00 MO Center= -1.1D+00, 1.3D+00, -2.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 12.858203 18 O s 484 -9.662289 18 O s 431 6.319407 16 N px 459 -6.196330 17 O s 430 -5.931925 16 N s 397 -4.852006 15 O s 43 4.284386 2 N s 455 3.426048 17 O s 433 3.380020 16 N pz 169 3.114523 7 C s Vector 367 Occ=0.000000D+00 E= 3.393446D+00 MO Center= -3.4D-01, -2.0D+00, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -13.721701 3 O s 14 12.646727 1 O s 44 -9.546230 2 N px 68 9.469585 3 O s 10 -8.441168 1 O s 343 8.124015 13 O s 372 -6.895184 14 O s 316 -6.546700 12 N py 339 -5.117782 13 O s 45 4.710083 2 N py Vector 368 Occ=0.000000D+00 E= 3.408349D+00 MO Center= 3.4D-01, 2.0D-02, 9.0D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.200400 5 C s 314 -6.211995 12 N s 484 -5.909618 18 O s 488 5.537010 18 O s 281 5.163165 11 C s 430 -4.855090 16 N s 43 -4.484825 2 N s 196 4.235227 8 C py 343 4.128112 13 O s 397 4.126437 15 O s Vector 369 Occ=0.000000D+00 E= 3.421109D+00 MO Center= -4.0D-01, 5.2D-02, -5.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 10.268429 17 O s 455 -6.991614 17 O s 488 -6.580249 18 O s 397 -5.363040 15 O s 252 4.981571 10 C s 72 -4.881342 3 O s 432 -4.751538 16 N py 431 -4.560334 16 N px 68 4.280541 3 O s 430 -4.166807 16 N s Vector 370 Occ=0.000000D+00 E= 3.440368D+00 MO Center= 1.3D-01, -2.2D-01, -7.6D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.255095 2 N s 126 -4.430065 5 C s 14 -4.349142 1 O s 132 -4.182763 5 C py 103 3.841090 4 C py 343 3.322950 13 O s 10 3.215782 1 O s 397 3.031315 15 O s 99 2.930695 4 C py 225 -2.496461 9 C py Vector 371 Occ=0.000000D+00 E= 3.444662D+00 MO Center= 2.6D-01, -6.3D-02, 1.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.176813 11 C s 14 5.706609 1 O s 314 -4.827533 12 N s 223 4.762370 9 C s 10 -4.559376 1 O s 372 4.054697 14 O s 43 -3.853402 2 N s 426 -3.347364 16 N s 97 -2.909201 4 C s 459 2.835155 17 O s Vector 372 Occ=0.000000D+00 E= 3.472192D+00 MO Center= 4.9D-01, -2.7D-01, 5.5D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.036363 5 C s 196 4.738370 8 C py 252 -4.651429 10 C s 484 -4.603528 18 O s 314 4.146341 12 N s 488 3.757142 18 O s 194 -3.627137 8 C s 397 3.249796 15 O s 459 -3.211678 17 O s 455 3.189732 17 O s Vector 373 Occ=0.000000D+00 E= 3.480377D+00 MO Center= 2.4D-01, 1.7D-01, 7.2D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 -8.464233 15 O s 194 8.043698 8 C s 430 -4.850849 16 N s 281 -4.613597 11 C s 225 4.438455 9 C py 459 4.133748 17 O s 97 -3.707166 4 C s 223 -3.620406 9 C s 43 3.566808 2 N s 14 -3.463045 1 O s Vector 374 Occ=0.000000D+00 E= 3.500017D+00 MO Center= -2.4D-01, -5.0D-01, -3.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.782648 11 C s 97 7.125708 4 C s 252 7.004940 10 C s 430 -5.167380 16 N s 283 -5.083821 11 C py 194 4.582251 8 C s 99 4.303780 4 C py 253 -3.951340 10 C px 397 -3.889210 15 O s 254 -3.193736 10 C py Vector 375 Occ=0.000000D+00 E= 3.510782D+00 MO Center= -1.7D-01, 1.4D-01, -1.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.177642 16 N s 223 -4.551362 9 C s 397 -4.485918 15 O s 43 -3.724943 2 N s 224 3.719553 9 C px 195 3.638457 8 C px 372 3.253672 14 O s 14 2.910691 1 O s 200 -2.805415 8 C py 10 -2.622027 1 O s Vector 376 Occ=0.000000D+00 E= 3.546830D+00 MO Center= -2.8D-01, -2.0D-01, -5.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.441477 5 C s 169 -9.092776 7 C s 165 -8.596453 7 C s 223 -4.865984 9 C s 130 4.670448 5 C s 281 -4.409720 11 C s 133 -3.400822 5 C pz 43 -3.224637 2 N s 168 -3.048092 7 C pz 122 -2.512809 5 C s Vector 377 Occ=0.000000D+00 E= 3.560364D+00 MO Center= -4.0D-01, 2.7D-01, -1.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.550280 2 N s 281 -4.871152 11 C s 223 4.657248 9 C s 397 3.202682 15 O s 225 -2.684783 9 C py 72 -2.224521 3 O s 129 2.030314 5 C pz 14 -2.017583 1 O s 169 1.981202 7 C s 314 1.953788 12 N s Vector 378 Occ=0.000000D+00 E= 3.584350D+00 MO Center= -2.1D-01, -3.5D-02, -6.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.934679 7 C s 126 -7.043556 5 C s 165 6.702428 7 C s 194 4.510898 8 C s 97 4.283969 4 C s 223 -4.176914 9 C s 130 -3.444492 5 C s 168 3.323026 7 C pz 253 -3.136169 10 C px 314 3.150804 12 N s Vector 379 Occ=0.000000D+00 E= 3.601531D+00 MO Center= 1.1D-01, -3.4D-01, -7.4D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.221550 5 C s 252 -11.419779 10 C s 97 -7.491484 4 C s 169 -6.950231 7 C s 281 5.296348 11 C s 283 5.230000 11 C py 99 -4.363431 4 C py 430 -4.180983 16 N s 253 4.108254 10 C px 165 -3.890965 7 C s Vector 380 Occ=0.000000D+00 E= 3.629323D+00 MO Center= 1.2D-01, -2.7D-01, -1.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.572949 5 C s 252 -5.618121 10 C s 43 -3.560728 2 N s 430 -3.320620 16 N s 196 3.101506 8 C py 127 3.000268 5 C px 169 -2.974365 7 C s 99 -2.822604 4 C py 223 2.639109 9 C s 459 2.243252 17 O s Vector 381 Occ=0.000000D+00 E= 3.650089D+00 MO Center= 2.1D-01, 1.9D-01, -7.0D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.309976 8 C s 128 -3.519485 5 C py 97 -3.227592 4 C s 430 -2.771569 16 N s 165 2.064588 7 C s 455 -1.795245 17 O s 99 -1.759046 4 C py 200 1.710661 8 C py 196 -1.658831 8 C py 225 1.666217 9 C py Vector 382 Occ=0.000000D+00 E= 3.665078D+00 MO Center= 1.7D-01, 4.1D-01, -7.5D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.107089 9 C s 314 -5.142064 12 N s 257 2.798444 10 C px 126 -2.687502 5 C s 430 -2.537083 16 N s 343 2.513915 13 O s 39 -2.485198 2 N s 339 -2.416079 13 O s 97 -2.153354 4 C s 195 -2.109257 8 C px Vector 383 Occ=0.000000D+00 E= 3.672496D+00 MO Center= 4.1D-02, -2.4D-01, -8.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.087546 11 C s 98 -3.205526 4 C px 165 -2.930285 7 C s 252 -2.872750 10 C s 195 -2.709224 8 C px 426 -2.479302 16 N s 129 -2.214105 5 C pz 10 -2.157659 1 O s 127 2.101098 5 C px 223 2.048302 9 C s Vector 384 Occ=0.000000D+00 E= 3.677485D+00 MO Center= -2.8D-01, 2.3D-01, -4.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.576931 4 C s 169 -3.203769 7 C s 430 -2.775776 16 N s 165 -2.438418 7 C s 194 2.393066 8 C s 254 2.394343 10 C py 14 2.322043 1 O s 127 -2.300686 5 C px 282 2.232114 11 C px 147 -2.147102 6 H s Vector 385 Occ=0.000000D+00 E= 3.690074D+00 MO Center= 2.9D-01, -1.5D-01, -9.6D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.599546 10 C s 126 -5.789553 5 C s 281 -4.175960 11 C s 165 -3.591413 7 C s 253 -3.387322 10 C px 194 3.197497 8 C s 127 -3.158953 5 C px 225 2.979062 9 C py 169 -2.746401 7 C s 283 -2.338134 11 C py Vector 386 Occ=0.000000D+00 E= 3.705135D+00 MO Center= -5.3D-01, -3.1D-02, -8.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.843134 7 C s 169 4.905420 7 C s 314 -3.772172 12 N s 97 -3.464038 4 C s 39 3.247406 2 N s 129 2.917249 5 C pz 196 2.701055 8 C py 43 2.565357 2 N s 130 -2.560934 5 C s 200 2.279263 8 C py Vector 387 Occ=0.000000D+00 E= 3.716509D+00 MO Center= -1.4D-01, -4.3D-02, -2.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.936868 7 C s 169 3.053564 7 C s 426 2.929104 16 N s 97 -2.524581 4 C s 397 -2.156553 15 O s 535 2.125500 22 H s 195 2.005474 8 C px 225 1.873758 9 C py 129 1.840821 5 C pz 147 1.803869 6 H s Vector 388 Occ=0.000000D+00 E= 3.721885D+00 MO Center= -2.0D-01, -4.0D-03, -7.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 5.895547 8 C s 126 -5.083232 5 C s 97 4.250142 4 C s 430 -3.943209 16 N s 252 3.454814 10 C s 165 -2.882607 7 C s 253 -2.539078 10 C px 223 -2.523727 9 C s 99 2.438354 4 C py 129 -2.339830 5 C pz Vector 389 Occ=0.000000D+00 E= 3.736362D+00 MO Center= 9.1D-02, -1.9D-01, -2.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.890823 9 C s 252 -3.275002 10 C s 169 -3.084556 7 C s 254 -2.757816 10 C py 97 -2.600390 4 C s 430 -2.523071 16 N s 127 -2.421751 5 C px 282 -2.348992 11 C px 147 -2.314267 6 H s 225 -2.155939 9 C py Vector 390 Occ=0.000000D+00 E= 3.777396D+00 MO Center= -3.7D-01, -8.0D-02, -4.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.741202 10 C s 283 -3.306595 11 C py 254 -3.093748 10 C py 282 -2.309872 11 C px 99 2.221453 4 C py 281 -2.178989 11 C s 314 -1.904132 12 N s 196 1.875967 8 C py 39 1.805313 2 N s 257 1.795938 10 C px Vector 391 Occ=0.000000D+00 E= 3.784505D+00 MO Center= -9.3D-01, 2.0D-02, -1.4D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 3.577780 5 C px 430 2.892600 16 N s 166 -2.784167 7 C px 223 -2.795171 9 C s 488 -2.471080 18 O s 43 2.391686 2 N s 128 1.837349 5 C py 195 1.801714 8 C px 515 1.808418 20 H s 147 1.774640 6 H s Vector 392 Occ=0.000000D+00 E= 3.800099D+00 MO Center= -7.7D-01, -3.5D-01, -1.3D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 3.688636 5 C py 167 -2.376927 7 C py 180 2.316328 7 C dxy 126 2.071280 5 C s 97 1.837450 4 C s 43 -1.771572 2 N s 484 -1.594912 18 O s 72 1.437773 3 O s 223 -1.432434 9 C s 505 -1.396176 19 H s Vector 393 Occ=0.000000D+00 E= 3.817136D+00 MO Center= -3.1D-01, 1.9D-01, -2.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 5.891102 8 C px 223 -5.580237 9 C s 98 -4.340446 4 C px 194 4.074375 8 C s 224 3.747242 9 C px 281 3.621806 11 C s 282 -3.256068 11 C px 97 -3.233415 4 C s 197 2.708264 8 C pz 128 2.500662 5 C py Vector 394 Occ=0.000000D+00 E= 3.820791D+00 MO Center= -6.6D-02, -4.9D-01, -1.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.641267 9 C s 252 -6.184254 10 C s 194 -4.729270 8 C s 97 3.722712 4 C s 225 -3.428936 9 C py 397 3.405261 15 O s 253 3.357907 10 C px 126 3.031310 5 C s 196 2.762778 8 C py 283 2.753579 11 C py Vector 395 Occ=0.000000D+00 E= 3.834859D+00 MO Center= -6.1D-01, 3.6D-02, -6.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 6.691404 5 C py 97 4.294589 4 C s 98 -3.774179 4 C px 126 -3.784280 5 C s 99 3.623189 4 C py 196 3.491452 8 C py 194 -3.011137 8 C s 430 2.684159 16 N s 283 -2.437165 11 C py 223 -2.107632 9 C s Vector 396 Occ=0.000000D+00 E= 3.863289D+00 MO Center= -4.1D-01, -3.2D-01, -4.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.025617 4 C s 126 -5.028478 5 C s 535 -3.149255 22 H s 99 3.051829 4 C py 128 2.359035 5 C py 129 -2.273392 5 C pz 525 2.118165 21 H s 147 2.075484 6 H s 277 2.055259 11 C s 196 -1.842726 8 C py Vector 397 Occ=0.000000D+00 E= 3.872496D+00 MO Center= -4.5D-01, -1.9D-01, -7.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.204621 11 C s 194 4.040637 8 C s 223 -2.796754 9 C s 97 -2.753582 4 C s 183 -2.190599 7 C dyz 505 2.196189 19 H s 254 2.077561 10 C py 126 -1.922711 5 C s 141 1.868553 5 C dxy 430 -1.818758 16 N s Vector 398 Occ=0.000000D+00 E= 3.896472D+00 MO Center= -4.3D-01, 1.5D-01, -2.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.398372 5 C s 252 -7.402288 10 C s 223 5.483629 9 C s 194 -5.329964 8 C s 225 -4.699242 9 C py 196 3.458632 8 C py 397 3.444251 15 O s 122 -2.522084 5 C s 253 2.518882 10 C px 281 2.394313 11 C s Vector 399 Occ=0.000000D+00 E= 3.913803D+00 MO Center= -8.9D-01, -9.3D-02, -4.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.382030 7 C s 126 -9.847325 5 C s 194 9.550128 8 C s 97 8.186737 4 C s 133 5.678115 5 C pz 130 -5.525788 5 C s 223 -4.597565 9 C s 129 -3.465575 5 C pz 147 2.825727 6 H s 172 2.580421 7 C pz Vector 400 Occ=0.000000D+00 E= 3.919316D+00 MO Center= 3.1D-02, 3.3D-01, 2.0D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.133664 4 C s 126 -5.085916 5 C s 397 3.973250 15 O s 225 -3.713759 9 C py 223 3.612194 9 C s 169 2.331025 7 C s 99 2.314982 4 C py 426 -2.134889 16 N s 238 -1.781674 9 C dxy 127 -1.765660 5 C px Vector 401 Occ=0.000000D+00 E= 3.939350D+00 MO Center= -6.7D-01, 2.7D-01, -1.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.355700 5 C s 223 3.177947 9 C s 195 -2.618917 8 C px 194 -2.416918 8 C s 43 -2.382338 2 N s 252 -2.284412 10 C s 200 -2.063057 8 C py 104 -1.779669 4 C pz 98 1.760476 4 C px 201 1.710259 8 C pz Vector 402 Occ=0.000000D+00 E= 3.974497D+00 MO Center= 1.2D-01, 2.0D+00, 4.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 2.793574 8 C s 126 -2.328402 5 C s 223 -1.928733 9 C s 252 1.848848 10 C s 257 1.791538 10 C px 122 1.542209 5 C s 281 -1.440037 11 C s 98 1.395171 4 C px 128 -1.344495 5 C py 143 1.260885 5 C dyy Vector 403 Occ=0.000000D+00 E= 3.987367D+00 MO Center= -5.3D-01, -2.7D-01, -4.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.131337 5 C s 97 -10.013330 4 C s 194 -9.844678 8 C s 223 8.826278 9 C s 252 -8.573451 10 C s 281 6.056609 11 C s 169 -5.951226 7 C s 225 -4.552935 9 C py 196 3.376603 8 C py 133 -3.242545 5 C pz Vector 404 Occ=0.000000D+00 E= 3.996154D+00 MO Center= -5.8D-01, 3.4D-02, -5.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.663879 9 C s 131 2.024830 5 C px 122 1.953540 5 C s 238 -1.837314 9 C dxy 142 1.785650 5 C dxz 145 1.671501 5 C dzz 111 1.657256 4 C dxx 194 -1.608447 8 C s 211 -1.513177 8 C dyy 43 -1.474739 2 N s Vector 405 Occ=0.000000D+00 E= 4.010641D+00 MO Center= -6.2D-01, 2.7D-02, -1.7D+00, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.061119 11 C s 126 3.347141 5 C s 132 2.922442 5 C py 97 -2.898674 4 C s 430 -2.731743 16 N s 225 -2.627548 9 C py 128 2.570328 5 C py 195 2.514995 8 C px 397 2.262969 15 O s 252 -2.214248 10 C s Vector 406 Occ=0.000000D+00 E= 4.026190D+00 MO Center= 7.5D-01, 1.3D-02, -1.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.165257 8 C s 112 3.134381 4 C dxy 225 -2.997107 9 C py 426 -2.778329 16 N s 397 2.372351 15 O s 283 -2.353817 11 C py 267 2.118334 10 C dxy 281 -2.085173 11 C s 296 2.089946 11 C dxy 99 2.034589 4 C py Vector 407 Occ=0.000000D+00 E= 4.034866D+00 MO Center= -3.5D-01, 1.5D-01, -5.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.116242 8 C s 223 -4.641857 9 C s 126 -4.246163 5 C s 252 3.478818 10 C s 128 -2.946970 5 C py 254 2.822898 10 C py 225 2.789889 9 C py 267 -2.243229 10 C dxy 144 -2.167223 5 C dyz 253 -1.903618 10 C px Vector 408 Occ=0.000000D+00 E= 4.080361D+00 MO Center= -3.5D-01, -1.3D-01, -5.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 -3.563289 9 C dxy 165 3.354264 7 C s 281 -2.876337 11 C s 252 2.777590 10 C s 209 -2.721695 8 C dxy 269 -2.277223 10 C dyy 212 -2.209320 8 C dyz 99 -2.106012 4 C py 147 -2.064263 6 H s 194 -2.010221 8 C s Vector 409 Occ=0.000000D+00 E= 4.085425D+00 MO Center= -4.0D-01, 4.2D-02, -4.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.678052 11 C s 296 3.380224 11 C dxy 196 2.902029 8 C py 112 2.779434 4 C dxy 194 -2.736489 8 C s 97 -2.479050 4 C s 169 -2.179186 7 C s 10 -2.020981 1 O s 238 2.026753 9 C dxy 427 -1.996535 16 N px Vector 410 Occ=0.000000D+00 E= 4.111095D+00 MO Center= 8.5D-01, -1.5D+00, 2.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 2.551759 7 C s 169 2.347035 7 C s 194 -2.170713 8 C s 281 2.000588 11 C s 130 -1.677879 5 C s 97 -1.525690 4 C s 126 1.448795 5 C s 254 1.412921 10 C py 43 1.384776 2 N s 267 1.292071 10 C dxy Vector 411 Occ=0.000000D+00 E= 4.138762D+00 MO Center= 3.6D-01, -8.9D-02, 8.0D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.733219 10 C s 238 -2.669333 9 C dxy 169 -2.471402 7 C s 281 -1.930831 11 C s 194 1.881340 8 C s 267 -1.872495 10 C dxy 241 -1.836629 9 C dyz 93 1.773426 4 C s 223 -1.713047 9 C s 111 1.703943 4 C dxx Vector 412 Occ=0.000000D+00 E= 4.162263D+00 MO Center= -7.4D-01, -2.1D-02, -9.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.266496 11 C s 97 -4.048231 4 C s 223 -3.900159 9 C s 535 2.255788 22 H s 128 2.212563 5 C py 194 2.097976 8 C s 98 -2.041367 4 C px 169 -2.040826 7 C s 277 -1.996964 11 C s 144 1.785027 5 C dyz Vector 413 Occ=0.000000D+00 E= 4.171579D+00 MO Center= -6.7D-01, -3.1D-01, -1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 2.679851 11 C dxy 254 2.406389 10 C py 194 -2.349797 8 C s 169 -2.275540 7 C s 93 -2.126952 4 C s 97 2.088197 4 C s 224 -2.097934 9 C px 535 2.027278 22 H s 195 -1.918421 8 C px 269 -1.890446 10 C dyy Vector 414 Occ=0.000000D+00 E= 4.214325D+00 MO Center= -3.9D-01, -1.9D-02, -6.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.246665 5 C s 223 -6.642364 9 C s 195 4.632369 8 C px 224 4.360665 9 C px 194 3.936760 8 C s 277 -3.642347 11 C s 269 3.380913 10 C dyy 93 3.167054 4 C s 295 -3.084399 11 C dxx 98 3.059439 4 C px Vector 415 Occ=0.000000D+00 E= 4.243582D+00 MO Center= -3.6D-01, -1.8D-01, -8.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 -4.036700 22 H s 194 3.948072 8 C s 223 -3.288774 9 C s 296 -3.202204 11 C dxy 298 3.080458 11 C dyy 281 -2.343135 11 C s 277 2.277165 11 C s 112 -1.984560 4 C dxy 114 -1.890415 4 C dyy 266 -1.870563 10 C dxx Vector 416 Occ=0.000000D+00 E= 4.249052D+00 MO Center= -1.7D-01, 1.3D-02, -5.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.442641 11 C s 252 -7.367794 10 C s 223 7.170431 9 C s 277 -4.153994 11 C s 126 -4.097996 5 C s 97 -4.054435 4 C s 269 3.056883 10 C dyy 98 -2.817319 4 C px 295 -2.591157 11 C dxx 282 -2.557649 11 C px Vector 417 Occ=0.000000D+00 E= 4.273098D+00 MO Center= -2.6D-01, -1.7D-01, -9.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.765576 11 C s 194 1.892878 8 C s 223 -1.814200 9 C s 266 1.662016 10 C dxx 426 -1.599877 16 N s 209 1.420239 8 C dxy 254 1.421672 10 C py 252 -1.359221 10 C s 208 -1.293861 8 C dxx 298 -1.253138 11 C dyy Vector 418 Occ=0.000000D+00 E= 4.292357D+00 MO Center= -1.0D+00, -2.1D-01, -1.6D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.532775 5 C s 252 -3.732297 10 C s 97 -3.511740 4 C s 196 2.854498 8 C py 165 2.615157 7 C s 296 -2.431876 11 C dxy 535 -2.438525 22 H s 430 2.243670 16 N s 128 2.131476 5 C py 197 1.900914 8 C pz Vector 419 Occ=0.000000D+00 E= 4.297987D+00 MO Center= -8.1D-01, 1.4D-01, -1.5D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.545465 7 C s 127 -2.847567 5 C px 535 2.736990 22 H s 209 2.555178 8 C dxy 298 -2.436000 11 C dyy 128 -2.066373 5 C py 131 -2.016823 5 C px 190 1.985253 8 C s 130 -1.853274 5 C s 43 1.843082 2 N s Vector 420 Occ=0.000000D+00 E= 4.307186D+00 MO Center= -3.0D-01, -6.8D-02, -1.0D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.072522 10 C s 194 -2.359167 8 C s 97 2.292969 4 C s 281 -2.275000 11 C s 535 2.257588 22 H s 169 2.082216 7 C s 126 -1.759387 5 C s 296 1.737462 11 C dxy 248 -1.560048 10 C s 99 1.540058 4 C py Vector 421 Occ=0.000000D+00 E= 4.340267D+00 MO Center= -2.2D-01, -2.5D-01, -2.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.812000 4 C s 281 -4.677079 11 C s 223 3.574628 9 C s 194 -2.773932 8 C s 252 -2.695561 10 C s 426 2.174600 16 N s 282 1.791786 11 C px 401 -1.793287 15 O s 248 1.743517 10 C s 114 -1.566023 4 C dyy Vector 422 Occ=0.000000D+00 E= 4.362282D+00 MO Center= -7.6D-01, -9.6D-02, -4.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 9.711756 10 C s 194 7.696346 8 C s 281 -7.549415 11 C s 223 -7.258832 9 C s 126 -7.102573 5 C s 97 6.451140 4 C s 196 -3.510280 8 C py 99 3.491043 4 C py 225 3.383643 9 C py 127 -3.211993 5 C px Vector 423 Occ=0.000000D+00 E= 4.382404D+00 MO Center= 3.4D-01, 1.0D+00, 1.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 4.222076 23 H s 401 -3.175268 15 O s 254 -3.105780 10 C py 224 2.719848 9 C px 223 2.135839 9 C s 282 -2.005167 11 C px 459 -1.946852 17 O s 252 -1.833430 10 C s 225 -1.661440 9 C py 128 1.645369 5 C py Vector 424 Occ=0.000000D+00 E= 4.400659D+00 MO Center= -3.0D-01, 3.1D-01, 5.5D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.293950 8 C s 252 -2.318248 10 C s 128 -2.064993 5 C py 238 1.754271 9 C dxy 266 -1.614574 10 C dxx 240 1.590144 9 C dyy 459 -1.589639 17 O s 224 1.405241 9 C px 546 1.402828 23 H s 126 -1.252632 5 C s Vector 425 Occ=0.000000D+00 E= 4.433675D+00 MO Center= -9.0D-01, 9.6D-02, -1.5D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.573304 5 C s 97 -7.560455 4 C s 281 3.625787 11 C s 99 -3.559429 4 C py 165 3.346804 7 C s 127 3.223549 5 C px 169 2.699139 7 C s 252 -2.655679 10 C s 546 -2.652713 23 H s 122 -2.522580 5 C s Vector 426 Occ=0.000000D+00 E= 4.444107D+00 MO Center= 9.5D-02, 1.2D+00, 2.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -4.087721 9 C s 252 4.039885 10 C s 97 3.864772 4 C s 281 -3.835303 11 C s 194 3.018960 8 C s 129 -2.619083 5 C pz 269 2.584635 10 C dyy 237 -2.253163 9 C dxx 195 1.746371 8 C px 225 1.691574 9 C py Vector 427 Occ=0.000000D+00 E= 4.464986D+00 MO Center= -1.0D+00, 4.4D-01, -3.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.186327 8 C s 128 -5.597917 5 C py 223 -5.174968 9 C s 97 -4.575729 4 C s 196 -3.650666 8 C py 225 2.938159 9 C py 99 -2.617822 4 C py 238 -2.513044 9 C dxy 488 2.347999 18 O s 431 2.217379 16 N px Vector 428 Occ=0.000000D+00 E= 4.525871D+00 MO Center= -1.3D+00, 1.5D-01, -4.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.613841 5 C s 97 -7.476924 4 C s 194 -6.054710 8 C s 252 -5.410318 10 C s 196 4.915036 8 C py 129 4.644488 5 C pz 99 -3.920709 4 C py 127 3.852317 5 C px 223 3.761940 9 C s 122 -3.616269 5 C s Vector 429 Occ=0.000000D+00 E= 4.561608D+00 MO Center= -6.4D-01, 8.0D-02, -1.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.055039 8 C s 224 3.838237 9 C px 254 -3.273599 10 C py 128 3.248017 5 C py 223 -3.085320 9 C s 238 -3.010413 9 C dxy 98 -2.902122 4 C px 195 2.623908 8 C px 126 -2.469284 5 C s 282 -2.467547 11 C px Vector 430 Occ=0.000000D+00 E= 4.574119D+00 MO Center= 1.6D+00, -2.9D-01, 5.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 3.626897 10 C py 225 3.433719 9 C py 224 -3.090208 9 C px 281 3.009511 11 C s 267 -2.971257 10 C dxy 283 2.524416 11 C py 196 -2.412228 8 C py 316 2.210125 12 N py 343 -1.928376 13 O s 223 1.872172 9 C s Vector 431 Occ=0.000000D+00 E= 4.611929D+00 MO Center= -7.7D-02, -2.5D-01, -1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.544164 4 C s 252 -3.880440 10 C s 282 3.019730 11 C px 254 2.941213 10 C py 126 2.589270 5 C s 98 2.434072 4 C px 238 2.382497 9 C dxy 283 2.309086 11 C py 430 -2.225547 16 N s 281 -2.186538 11 C s Vector 432 Occ=0.000000D+00 E= 4.643802D+00 MO Center= -1.3D-02, -6.1D-01, 1.5D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 4.292251 11 C px 254 4.135103 10 C py 223 -3.561865 9 C s 112 3.305210 4 C dxy 97 2.954769 4 C s 238 -2.928861 9 C dxy 397 2.534438 15 O s 98 2.452421 4 C px 194 -2.404165 8 C s 209 -2.315134 8 C dxy Vector 433 Occ=0.000000D+00 E= 4.708580D+00 MO Center= -2.2D-01, -9.4D-02, -1.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.291527 5 C s 281 7.616654 11 C s 194 -5.570473 8 C s 252 -5.224107 10 C s 296 -5.050999 11 C dxy 97 -4.806511 4 C s 209 3.381878 8 C dxy 122 -3.141642 5 C s 225 -3.104569 9 C py 269 2.945972 10 C dyy Vector 434 Occ=0.000000D+00 E= 4.819478D+00 MO Center= -1.0D+00, -6.3D-01, -9.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.288021 5 C s 194 -3.067858 8 C s 97 -2.979625 4 C s 122 -2.544579 5 C s 238 2.236330 9 C dxy 223 2.216848 9 C s 169 2.123535 7 C s 269 2.127465 10 C dyy 209 2.068880 8 C dxy 252 -2.056855 10 C s Vector 435 Occ=0.000000D+00 E= 4.845547D+00 MO Center= 8.9D-01, -1.2D-01, 3.1D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 3.793086 22 H s 126 3.680163 5 C s 266 2.919434 10 C dxx 298 -2.822235 11 C dyy 248 2.488700 10 C s 296 2.275643 11 C dxy 277 -2.060035 11 C s 430 1.844418 16 N s 281 -1.808441 11 C s 426 -1.785084 16 N s Vector 436 Occ=0.000000D+00 E= 4.882024D+00 MO Center= -1.2D+00, 2.8D-01, -2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.470124 16 N s 126 -2.432406 5 C s 39 -2.069527 2 N s 211 -1.909442 8 C dyy 97 1.844605 4 C s 114 1.804574 4 C dyy 190 -1.777339 8 C s 252 1.603429 10 C s 112 1.576465 4 C dxy 296 1.580904 11 C dxy Vector 437 Occ=0.000000D+00 E= 4.926557D+00 MO Center= 6.9D-01, -2.6D-01, 1.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.197288 12 N s 426 -3.078022 16 N s 97 2.269142 4 C s 39 -2.222848 2 N s 281 -2.004902 11 C s 194 1.837465 8 C s 112 1.744028 4 C dxy 296 1.702920 11 C dxy 269 -1.669686 10 C dyy 253 -1.453553 10 C px Vector 438 Occ=0.000000D+00 E= 4.986592D+00 MO Center= -5.7D-01, -1.8D+00, -2.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.374896 4 C s 426 1.727619 16 N s 223 -1.377267 9 C s 39 -1.356355 2 N s 195 1.283440 8 C px 281 -1.222670 11 C s 49 -1.031866 2 N dxz 55 0.907731 2 N dxz 310 0.895888 12 N s 282 0.859185 11 C px Vector 439 Occ=0.000000D+00 E= 4.990900D+00 MO Center= -1.9D-01, 7.3D-01, 1.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.874392 5 C s 223 1.652723 9 C s 194 -1.616121 8 C s 169 -1.316804 7 C s 97 -1.186181 4 C s 225 -1.181213 9 C py 253 1.123419 10 C px 310 -1.043016 12 N s 436 -1.001253 16 N dxz 442 0.969089 16 N dxz Vector 440 Occ=0.000000D+00 E= 5.010253D+00 MO Center= 1.3D+00, -6.0D-01, 4.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.158088 11 C s 169 -1.766682 7 C s 97 -1.654136 4 C s 98 -1.552415 4 C px 223 -1.319715 9 C s 254 1.271811 10 C py 320 -1.239129 12 N dxz 310 -1.232159 12 N s 326 1.231029 12 N dxz 224 -1.106031 9 C px Vector 441 Occ=0.000000D+00 E= 5.020219D+00 MO Center= 7.1D-02, -1.0D+00, -1.4D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.185245 11 C s 97 -1.902415 4 C s 310 -1.779817 12 N s 224 -1.570151 9 C px 194 -1.466819 8 C s 253 1.368962 10 C px 98 -1.247251 4 C px 51 1.102362 2 N dyz 57 -1.029125 2 N dyz 195 -0.971910 8 C px Vector 442 Occ=0.000000D+00 E= 5.024959D+00 MO Center= 9.1D-01, -1.1D-01, 3.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.785856 9 C s 310 -2.331287 12 N s 254 -2.012349 10 C py 282 -1.788411 11 C px 195 -1.523731 8 C px 253 1.525387 10 C px 98 -1.422878 4 C px 194 -1.366122 8 C s 126 -1.231182 5 C s 99 1.091328 4 C py Vector 443 Occ=0.000000D+00 E= 5.039326D+00 MO Center= -1.3D+00, 1.7D+00, -9.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.621740 8 C s 438 1.447034 16 N dyz 444 -1.343532 16 N dyz 128 1.279598 5 C py 97 0.929040 4 C s 224 0.845420 9 C px 281 -0.847452 11 C s 169 -0.805344 7 C s 254 -0.787564 10 C py 210 0.775570 8 C dxz Vector 444 Occ=0.000000D+00 E= 5.123175D+00 MO Center= 4.8D-01, -1.2D+00, 2.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.811755 4 C dxy 126 -2.777392 5 C s 296 2.613314 11 C dxy 281 -2.553654 11 C s 39 2.349706 2 N s 430 2.091972 16 N s 287 1.720646 11 C py 343 1.669602 13 O s 122 1.583461 5 C s 535 1.576702 22 H s Vector 445 Occ=0.000000D+00 E= 5.135542D+00 MO Center= -6.3D-01, 1.8D+00, 3.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.329334 5 C s 281 1.268696 11 C s 454 -1.234168 17 O pz 112 -1.056174 4 C dxy 296 -1.015453 11 C dxy 450 0.983761 17 O pz 39 -0.947936 2 N s 43 -0.943457 2 N s 14 0.801841 1 O s 287 -0.783869 11 C py Vector 446 Occ=0.000000D+00 E= 5.145674D+00 MO Center= 9.7D-01, -6.7D-01, 5.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.792393 9 C s 316 -1.323743 12 N py 194 -1.309046 8 C s 133 -1.281092 5 C pz 372 -1.284552 14 O s 343 1.081829 13 O s 228 0.974441 9 C px 195 -0.858293 8 C px 9 -0.772588 1 O pz 224 -0.776329 9 C px Vector 447 Occ=0.000000D+00 E= 5.152512D+00 MO Center= 6.2D-01, -1.7D+00, 2.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 1.560894 11 C dxy 112 1.425430 4 C dxy 39 1.378188 2 N s 257 1.289486 10 C px 223 -1.122998 9 C s 459 1.070717 17 O s 228 -1.037629 9 C px 98 0.988232 4 C px 9 -0.969039 1 O pz 169 0.936523 7 C s Vector 448 Occ=0.000000D+00 E= 5.156463D+00 MO Center= 1.8D+00, -1.2D-01, 6.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.030521 9 C s 426 -1.987859 16 N s 39 1.868312 2 N s 250 1.622757 10 C py 267 -1.566035 10 C dxy 316 -1.459261 12 N py 238 1.447354 9 C dxy 281 -1.426126 11 C s 459 1.370311 17 O s 126 1.345381 5 C s Vector 449 Occ=0.000000D+00 E= 5.160516D+00 MO Center= -1.8D+00, -7.2D-01, -8.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.314971 9 C s 103 1.292683 4 C py 128 1.167286 5 C py 98 -1.106371 4 C px 67 1.016467 3 O pz 281 0.999162 11 C s 104 0.986767 4 C pz 310 -0.899415 12 N s 112 -0.863826 4 C dxy 296 -0.820166 11 C dxy Vector 450 Occ=0.000000D+00 E= 5.173158D+00 MO Center= 1.9D+00, 5.3D-01, 5.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 2.896967 12 N s 39 2.237400 2 N s 257 -2.134837 10 C px 343 -2.032866 13 O s 97 -1.807258 4 C s 296 1.751041 11 C dxy 286 1.533552 11 C px 112 1.496742 4 C dxy 310 -1.431152 12 N s 250 1.350826 10 C py Vector 451 Occ=0.000000D+00 E= 5.174392D+00 MO Center= -1.3D+00, 6.1D-01, -4.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.692464 5 C s 343 1.580603 13 O s 44 -1.253868 2 N px 238 1.253118 9 C dxy 316 -1.246344 12 N py 72 -1.206241 3 O s 257 1.155114 10 C px 426 -1.142373 16 N s 128 -1.103545 5 C py 223 1.107192 9 C s Vector 452 Occ=0.000000D+00 E= 5.180809D+00 MO Center= 7.9D-01, -1.9D-01, 3.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.293502 5 C s 426 -2.989285 16 N s 252 -2.252980 10 C s 238 2.240143 9 C dxy 223 1.913166 9 C s 169 -1.893991 7 C s 267 -1.729387 10 C dxy 254 1.680410 10 C py 250 1.608694 10 C py 195 -1.501069 8 C px Vector 453 Occ=0.000000D+00 E= 5.188097D+00 MO Center= -3.4D-01, 4.7D-02, -1.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 1.843854 11 C dxy 165 -1.592003 7 C s 112 1.424340 4 C dxy 343 -1.385809 13 O s 130 -1.312551 5 C s 238 -1.249224 9 C dxy 316 1.229282 12 N py 269 -1.208401 10 C dyy 201 1.190050 8 C pz 230 -1.184994 9 C pz Vector 454 Occ=0.000000D+00 E= 5.202053D+00 MO Center= -1.1D+00, -7.9D-01, -5.0D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.293007 5 C s 72 2.877572 3 O s 44 2.533107 2 N px 169 1.500488 7 C s 43 -1.407140 2 N s 257 -1.369224 10 C px 194 -1.357400 8 C s 286 1.353117 11 C px 431 1.358750 16 N px 102 -1.325923 4 C px Vector 455 Occ=0.000000D+00 E= 5.219840D+00 MO Center= -7.0D-01, 1.0D+00, -6.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.931243 16 N s 169 3.825411 7 C s 126 -3.007954 5 C s 488 -2.705736 18 O s 199 2.586699 8 C px 130 -2.560819 5 C s 133 2.002118 5 C pz 343 1.758468 13 O s 316 -1.706657 12 N py 102 1.681595 4 C px Vector 456 Occ=0.000000D+00 E= 5.231390D+00 MO Center= -3.7D-01, -1.2D-01, -5.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 4.175883 3 O s 43 -3.786081 2 N s 132 -3.475858 5 C py 44 3.385921 2 N px 488 -2.984004 18 O s 102 -2.810037 4 C px 343 -2.791106 13 O s 286 2.380148 11 C px 316 2.345922 12 N py 431 -2.257320 16 N px Vector 457 Occ=0.000000D+00 E= 5.232015D+00 MO Center= -2.6D-01, -1.6D+00, -6.8D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.475638 2 N s 14 -2.701648 1 O s 169 2.438434 7 C s 39 -2.332640 2 N s 535 2.233000 22 H s 130 -1.635739 5 C s 45 -1.622226 2 N py 296 1.606262 11 C dxy 99 -1.245761 4 C py 126 1.177907 5 C s Vector 458 Occ=0.000000D+00 E= 5.251650D+00 MO Center= 1.5D+00, -8.0D-01, 7.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.851126 12 N s 430 -3.847897 16 N s 14 3.803130 1 O s 372 -3.790836 14 O s 43 -3.269051 2 N s 459 2.796166 17 O s 316 -2.412990 12 N py 44 -2.308846 2 N px 200 2.272951 8 C py 286 -2.212932 11 C px Vector 459 Occ=0.000000D+00 E= 5.263710D+00 MO Center= -1.2D-01, 1.8D+00, 3.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.851005 8 C s 459 3.749258 17 O s 224 2.770016 9 C px 430 -2.241746 16 N s 195 2.139559 8 C px 432 -2.130611 16 N py 126 -2.009481 5 C s 254 -1.643575 10 C py 431 -1.512258 16 N px 253 -1.459083 10 C px Vector 460 Occ=0.000000D+00 E= 5.286504D+00 MO Center= -1.8D+00, 1.3D+00, -9.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -4.195285 18 O s 430 3.983921 16 N s 431 -3.089300 16 N px 126 2.134687 5 C s 199 1.873769 8 C px 132 -1.783547 5 C py 223 -1.531427 9 C s 131 1.509469 5 C px 228 -1.444782 9 C px 310 1.341520 12 N s Vector 461 Occ=0.000000D+00 E= 5.300703D+00 MO Center= -1.3D+00, -1.3D+00, -1.0D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.183922 2 N s 72 -3.507597 3 O s 126 2.790987 5 C s 223 -2.293037 9 C s 44 -2.113891 2 N px 430 -2.018638 16 N s 102 1.831364 4 C px 426 1.764274 16 N s 114 1.662653 4 C dyy 195 1.667358 8 C px Vector 462 Occ=0.000000D+00 E= 5.369014D+00 MO Center= 4.4D-01, -6.6D-01, 1.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.292013 5 C s 39 -5.376569 2 N s 310 -5.128603 12 N s 281 3.465405 11 C s 426 -3.428170 16 N s 122 -3.077285 5 C s 223 2.708033 9 C s 269 2.619136 10 C dyy 277 -2.442064 11 C s 314 2.232406 12 N s Vector 463 Occ=0.000000D+00 E= 5.516460D+00 MO Center= -1.6D-01, -1.3D+00, -7.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.242823 2 N s 310 -6.045624 12 N s 223 5.846328 9 C s 426 -4.729131 16 N s 99 3.754612 4 C py 225 -3.648246 9 C py 253 3.404901 10 C px 194 -3.130860 8 C s 196 2.847526 8 C py 43 -2.612696 2 N s Vector 464 Occ=0.000000D+00 E= 5.531010D+00 MO Center= -2.6D-01, 1.4D+00, 2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 10.435654 16 N s 310 -5.265629 12 N s 196 -3.626169 8 C py 281 3.181999 11 C s 194 -2.474483 8 C s 422 -2.411787 16 N s 224 -2.129554 9 C px 253 2.086008 10 C px 428 -1.927733 16 N py 430 -1.904279 16 N s Vector 465 Occ=0.000000D+00 E= 5.579370D+00 MO Center= 1.1D+00, -4.4D-01, 4.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.984117 5 C s 253 2.880392 10 C px 169 -2.840626 7 C s 281 2.794616 11 C s 194 -2.633838 8 C s 310 -2.541154 12 N s 252 -2.431025 10 C s 311 2.231624 12 N px 97 -2.071268 4 C s 54 -1.828672 2 N dxy Vector 466 Occ=0.000000D+00 E= 5.583286D+00 MO Center= 1.2D+00, 2.3D-03, 4.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 2.859800 12 N s 267 2.656655 10 C dxy 325 2.511025 12 N dxy 223 -2.493718 9 C s 253 -2.448220 10 C px 252 1.722370 10 C s 426 -1.711857 16 N s 311 -1.385316 12 N px 112 -1.367995 4 C dxy 97 1.272817 4 C s Vector 467 Occ=0.000000D+00 E= 5.640716D+00 MO Center= -1.4D-01, 7.8D-01, 2.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 2.457699 16 N s 441 -2.424392 16 N dxy 253 1.962257 10 C px 209 1.859685 8 C dxy 196 -1.831961 8 C py 169 1.813392 7 C s 281 1.729637 11 C s 428 -1.717485 16 N py 311 1.676114 12 N px 112 -1.474010 4 C dxy Vector 468 Occ=0.000000D+00 E= 5.653018D+00 MO Center= -9.8D-01, -1.1D+00, -2.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.264002 9 C s 54 2.693167 2 N dxy 99 2.417371 4 C py 195 -2.335034 8 C px 41 2.127563 2 N py 196 1.835883 8 C py 441 1.808446 16 N dxy 194 -1.745067 8 C s 428 1.702950 16 N py 112 -1.505057 4 C dxy Vector 469 Occ=0.000000D+00 E= 5.748778D+00 MO Center= 4.9D-01, 4.0D-01, 3.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 4.244795 10 C dxy 325 3.286129 12 N dxy 209 2.735742 8 C dxy 112 2.587657 4 C dxy 225 -2.057505 9 C py 126 2.003474 5 C s 277 -1.959446 11 C s 296 1.955046 11 C dxy 43 1.924118 2 N s 223 -1.787835 9 C s Vector 470 Occ=0.000000D+00 E= 5.796026D+00 MO Center= -1.1D+00, -5.9D-01, -2.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.440842 5 C s 112 -3.764455 4 C dxy 122 -3.472494 5 C s 194 -3.437611 8 C s 296 -2.932322 11 C dxy 196 2.525288 8 C py 97 -2.360297 4 C s 252 -2.264857 10 C s 238 2.164441 9 C dxy 145 -2.145305 5 C dzz Vector 471 Occ=0.000000D+00 E= 5.991264D+00 MO Center= 8.4D-01, 2.2D+00, 7.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 3.976367 9 C py 252 3.988460 10 C s 196 -3.536628 8 C py 426 2.764556 16 N s 223 -2.262136 9 C s 401 -2.218015 15 O s 126 -2.027242 5 C s 546 2.004391 23 H s 254 1.967993 10 C py 394 -1.873876 15 O px Vector 472 Occ=0.000000D+00 E= 6.239860D+00 MO Center= -1.2D-03, 2.2D+00, 5.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.548398 8 C s 238 -2.095872 9 C dxy 252 2.041238 10 C s 224 1.950702 9 C px 223 -1.865070 9 C s 426 1.600676 16 N s 195 1.499383 8 C px 395 -1.467462 15 O py 196 -1.405975 8 C py 221 -1.364158 9 C py Vector 473 Occ=0.000000D+00 E= 6.338092D+00 MO Center= -8.6D-02, 1.8D+00, 3.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 2.474977 8 C dxy 238 1.727587 9 C dxy 430 -1.694897 16 N s 252 -1.668835 10 C s 441 -1.639511 16 N dxy 210 1.474975 8 C dxz 424 -1.414825 16 N py 310 -1.297550 12 N s 220 1.286494 9 C px 281 1.278506 11 C s Vector 474 Occ=0.000000D+00 E= 6.358901D+00 MO Center= 2.2D+00, 1.5D-01, 8.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 2.746147 9 C dxy 269 2.685485 10 C dyy 126 2.357602 5 C s 194 -2.103720 8 C s 209 2.099535 8 C dxy 223 1.936457 9 C s 252 -1.691194 10 C s 327 -1.698604 12 N dyy 237 -1.639556 9 C dxx 310 1.629881 12 N s Vector 475 Occ=0.000000D+00 E= 6.385545D+00 MO Center= -8.9D-01, -2.5D+00, -3.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -2.012804 2 N s 39 1.887810 2 N s 53 -1.612460 2 N dxx 112 -1.618392 4 C dxy 54 1.450388 2 N dxy 65 1.454596 3 O px 35 -1.367893 2 N s 111 1.339152 4 C dxx 37 1.309418 2 N py 113 1.279420 4 C dxz Vector 476 Occ=0.000000D+00 E= 6.479575D+00 MO Center= -1.7D+00, 1.9D+00, -1.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.847638 16 N px 481 1.726207 18 O px 488 1.462515 18 O s 440 -1.360616 16 N dxx 498 1.321661 18 O dxx 459 -1.182617 17 O s 223 1.032519 9 C s 196 -0.988613 8 C py 500 0.981330 18 O dxz 477 -0.917958 18 O px Vector 477 Occ=0.000000D+00 E= 6.505410D+00 MO Center= 1.4D+00, -6.9D-01, 4.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 1.788852 12 N py 325 1.661114 12 N dxy 337 1.105776 13 O py 36 1.060526 2 N px 372 1.002747 14 O s 354 -0.996524 13 O dxy 366 0.964812 14 O py 267 0.944768 10 C dxy 312 0.949397 12 N py 254 -0.919054 10 C py Vector 478 Occ=0.000000D+00 E= 6.519515D+00 MO Center= 2.9D-01, -2.1D+00, 4.4D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.737064 5 C s 36 -1.571648 2 N px 98 1.523148 4 C px 281 -1.477008 11 C s 308 1.348190 12 N py 325 1.318748 12 N dxy 14 1.183643 1 O s 40 -1.142504 2 N px 54 1.138687 2 N dxy 72 -1.114624 3 O s Vector 479 Occ=0.000000D+00 E= 6.858711D+00 MO Center= -7.3D-01, -3.5D+00, -2.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.118265 1 O dxz 22 0.804048 1 O dyz 223 0.599368 9 C s 18 -0.563093 1 O dxx 23 0.555222 1 O dzz 80 -0.554160 3 O dyz 26 -0.545394 1 O dxz 97 -0.461110 4 C s 169 -0.437786 7 C s 28 -0.401562 1 O dyz Vector 480 Occ=0.000000D+00 E= 6.871990D+00 MO Center= 3.2D+00, -6.8D-01, 1.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 1.178577 12 N s 378 1.094580 14 O dxz 380 0.952070 14 O dyz 314 0.898741 12 N s 97 0.709547 4 C s 253 -0.699237 10 C px 351 0.599814 13 O dyz 223 -0.568238 9 C s 169 0.554804 7 C s 384 -0.550474 14 O dxz Vector 481 Occ=0.000000D+00 E= 6.873508D+00 MO Center= -6.3D-01, 2.9D+00, 4.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.203486 17 O dxz 126 1.006803 5 C s 169 -0.880197 7 C s 407 0.700265 15 O dxz 281 0.613136 11 C s 471 -0.600357 17 O dxz 467 -0.575305 17 O dyz 409 -0.502632 15 O dyz 133 -0.483819 5 C pz 130 0.434468 5 C s Vector 482 Occ=0.000000D+00 E= 6.895313D+00 MO Center= -2.0D+00, -1.8D+00, -7.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.445001 3 O dyz 86 -0.744738 3 O dyz 128 0.713468 5 C py 98 -0.628588 4 C px 22 0.580718 1 O dyz 77 -0.551540 3 O dxy 496 0.527842 18 O dyz 194 -0.465718 8 C s 281 0.461668 11 C s 200 0.430638 8 C py Vector 483 Occ=0.000000D+00 E= 6.904386D+00 MO Center= -2.2D+00, 1.2D+00, -4.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 496 -1.156408 18 O dyz 252 -1.108597 10 C s 169 1.056051 7 C s 281 1.025060 11 C s 223 0.973636 9 C s 97 -0.939008 4 C s 126 0.916977 5 C s 80 0.769331 3 O dyz 131 0.710157 5 C px 148 0.653037 6 H s Vector 484 Occ=0.000000D+00 E= 6.910743D+00 MO Center= 3.2D+00, 3.7D-01, 9.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.726941 11 C s 349 1.122783 13 O dxz 546 -1.055744 23 H s 254 0.922710 10 C py 401 0.843292 15 O s 252 -0.780313 10 C s 312 -0.698726 12 N py 267 0.671453 10 C dxy 378 0.633281 14 O dxz 351 -0.622607 13 O dyz Vector 485 Occ=0.000000D+00 E= 6.956346D+00 MO Center= 3.0D+00, 2.1D-01, 8.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 2.614609 12 N s 126 -2.008435 5 C s 253 -1.323056 10 C px 310 1.210895 12 N s 349 -0.874270 13 O dxz 252 -0.865581 10 C s 281 -0.857258 11 C s 535 -0.826679 22 H s 195 -0.801947 8 C px 257 -0.801298 10 C px Vector 486 Occ=0.000000D+00 E= 6.971868D+00 MO Center= -1.1D-01, -3.1D+00, -1.4D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.248433 2 N s 281 1.724056 11 C s 194 -1.608140 8 C s 252 -1.607484 10 C s 253 1.498470 10 C px 223 1.484708 9 C s 126 -1.135344 5 C s 97 -1.112314 4 C s 20 -1.027102 1 O dxz 99 0.974738 4 C py Vector 487 Occ=0.000000D+00 E= 6.984344D+00 MO Center= 2.6D+00, -7.4D-01, 1.0D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.254463 11 C s 97 -2.239470 4 C s 223 -1.849204 9 C s 43 1.666243 2 N s 98 -1.459500 4 C px 312 -1.416574 12 N py 254 1.278882 10 C py 128 1.196560 5 C py 195 1.110527 8 C px 339 1.009155 13 O s Vector 488 Occ=0.000000D+00 E= 7.027932D+00 MO Center= -1.9D+00, 2.1D+00, -1.8D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 2.065828 16 N s 165 2.048923 7 C s 223 -2.053576 9 C s 195 1.658755 8 C px 169 1.554953 7 C s 99 -1.351982 4 C py 98 1.282365 4 C px 128 -1.163498 5 C py 129 1.163505 5 C pz 426 1.150533 16 N s Vector 489 Occ=0.000000D+00 E= 7.036078D+00 MO Center= -1.6D+00, -1.9D+00, -5.9D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.466499 11 C s 165 -1.905106 7 C s 98 -1.842344 4 C px 169 -1.703019 7 C s 196 -1.677397 8 C py 129 -1.481069 5 C pz 128 -1.396843 5 C py 194 1.401169 8 C s 43 -1.257148 2 N s 41 -1.210478 2 N py Vector 490 Occ=0.000000D+00 E= 7.043554D+00 MO Center= -1.8D+00, 1.7D+00, -2.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 2.374450 5 C py 169 -1.626880 7 C s 223 1.597966 9 C s 99 1.506824 4 C py 430 -1.419023 16 N s 194 -1.311709 8 C s 196 1.315256 8 C py 225 -1.197948 9 C py 496 1.091500 18 O dyz 130 0.961001 5 C s Vector 491 Occ=0.000000D+00 E= 7.054589D+00 MO Center= -1.4D+00, -2.8D+00, -5.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.790762 5 C py 22 -1.082957 1 O dyz 196 1.083358 8 C py 194 -0.900606 8 C s 97 0.836079 4 C s 99 0.773516 4 C py 28 0.738163 1 O dyz 81 0.671665 3 O dzz 78 0.659862 3 O dxz 225 -0.655851 9 C py Vector 492 Occ=0.000000D+00 E= 7.063596D+00 MO Center= 3.2D+00, -3.5D-01, 1.1D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.934197 13 O dxz 380 0.836410 14 O dyz 252 0.761836 10 C s 310 -0.752218 12 N s 351 0.713244 13 O dyz 377 -0.710575 14 O dxy 281 0.697925 11 C s 355 -0.671023 13 O dxz 269 0.650691 10 C dyy 546 -0.640446 23 H s Vector 493 Occ=0.000000D+00 E= 7.075877D+00 MO Center= -1.3D+00, 2.4D+00, 9.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 467 0.894302 17 O dyz 494 -0.867731 18 O dxz 409 -0.605725 15 O dyz 473 -0.595335 17 O dyz 500 0.573456 18 O dxz 169 0.495950 7 C s 497 -0.484411 18 O dzz 281 0.467798 11 C s 429 -0.441407 16 N pz 98 -0.434648 4 C px Vector 494 Occ=0.000000D+00 E= 7.088513D+00 MO Center= -1.0D+00, -2.5D+00, -3.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.999179 7 C s 78 0.976801 3 O dxz 22 0.824453 1 O dyz 165 -0.714052 7 C s 84 -0.660096 3 O dxz 20 -0.649331 1 O dxz 100 -0.632777 4 C pz 133 -0.584961 5 C pz 42 0.578567 2 N pz 126 -0.579552 5 C s Vector 495 Occ=0.000000D+00 E= 7.101206D+00 MO Center= 8.1D-01, 1.8D+00, 7.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.160512 7 C s 281 -1.066377 11 C s 409 1.057269 15 O dyz 126 0.905784 5 C s 130 -0.779772 5 C s 415 -0.763537 15 O dyz 133 0.710098 5 C pz 406 -0.703493 15 O dxy 407 0.705494 15 O dxz 43 0.667399 2 N s Vector 496 Occ=0.000000D+00 E= 7.109043D+00 MO Center= 2.7D-01, 2.1D+00, 5.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.264062 11 C s 254 1.232349 10 C py 407 0.920190 15 O dxz 409 -0.740581 15 O dyz 224 -0.729052 9 C px 465 -0.695670 17 O dxz 128 -0.624707 5 C py 413 -0.626685 15 O dxz 223 -0.608304 9 C s 196 -0.581318 8 C py Vector 497 Occ=0.000000D+00 E= 7.116756D+00 MO Center= 2.5D+00, 3.2D-01, 9.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 -2.893096 10 C py 223 2.846233 9 C s 281 -2.584906 11 C s 225 -1.258133 9 C py 283 -0.995173 11 C py 224 0.967274 9 C px 312 0.957266 12 N py 351 -0.873077 13 O dyz 282 -0.772857 11 C px 380 0.747731 14 O dyz Vector 498 Occ=0.000000D+00 E= 7.173739D+00 MO Center= 2.3D+00, -7.1D-01, 7.6D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -0.985925 11 C s 97 0.912299 4 C s 223 0.731625 9 C s 351 -0.645543 13 O dyz 312 -0.639988 12 N py 128 -0.610113 5 C py 377 -0.590557 14 O dxy 195 -0.587316 8 C px 350 0.562559 13 O dyy 165 -0.549777 7 C s Vector 499 Occ=0.000000D+00 E= 7.186697D+00 MO Center= -4.4D-01, -2.4D+00, -2.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.187239 11 C s 97 -1.635858 4 C s 126 1.591269 5 C s 283 1.351726 11 C py 252 -1.291889 10 C s 128 -1.275335 5 C py 254 1.217945 10 C py 99 -1.172712 4 C py 77 1.122395 3 O dxy 196 -1.024771 8 C py Vector 500 Occ=0.000000D+00 E= 7.201719D+00 MO Center= -1.6D+00, 2.6D+00, 1.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.771176 8 C s 128 -1.300014 5 C py 493 1.283668 18 O dxy 464 -1.102177 17 O dxy 499 -0.950186 18 O dxy 470 0.851384 17 O dxy 97 -0.806255 4 C s 99 -0.802900 4 C py 223 -0.792563 9 C s 224 0.768596 9 C px Vector 501 Occ=0.000000D+00 E= 7.260904D+00 MO Center= -8.1D-01, 2.7D+00, 3.9D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.223912 16 N s 455 -1.952196 17 O s 238 1.177146 9 C dxy 195 1.123398 8 C px 126 1.061287 5 C s 223 -0.933529 9 C s 209 0.818363 8 C dxy 474 0.804798 17 O dzz 465 0.773102 17 O dxz 190 -0.730629 8 C s Vector 502 Occ=0.000000D+00 E= 7.305113D+00 MO Center= 2.0D+00, -2.9D-01, 7.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 2.428828 12 N s 311 -1.894968 12 N px 253 -1.746642 10 C px 169 1.592409 7 C s 281 -1.416316 11 C s 39 1.240362 2 N s 314 1.199713 12 N s 430 1.104807 16 N s 43 1.032436 2 N s 130 -1.006750 5 C s Vector 503 Occ=0.000000D+00 E= 7.341247D+00 MO Center= -1.9D-01, -2.0D+00, -9.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.383639 2 N s 310 -3.180442 12 N s 99 2.876535 4 C py 97 -2.758543 4 C s 223 2.723383 9 C s 253 2.358632 10 C px 41 2.073284 2 N py 43 1.957447 2 N s 282 -1.613144 11 C px 311 1.446086 12 N px Vector 504 Occ=0.000000D+00 E= 7.357364D+00 MO Center= -9.8D-01, 1.9D+00, 1.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.550054 16 N s 430 3.565990 16 N s 194 -2.567890 8 C s 397 2.387559 15 O s 195 2.314089 8 C px 428 -2.136215 16 N py 281 1.967914 11 C s 39 -1.851323 2 N s 196 -1.591830 8 C py 310 -1.584707 12 N s Vector 505 Occ=0.000000D+00 E= 7.485537D+00 MO Center= 6.9D-01, 2.0D+00, 6.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 7.992152 15 O s 426 -4.686233 16 N s 225 -4.612379 9 C py 252 -4.475771 10 C s 196 3.460812 8 C py 398 -2.515488 15 O px 219 -2.374848 9 C s 240 -2.252046 9 C dyy 223 2.214262 9 C s 545 -2.147588 23 H s Vector 506 Occ=0.000000D+00 E= 7.509847D+00 MO Center= 2.0D+00, 6.1D-02, 8.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.716799 9 C s 368 3.712126 14 O s 397 3.228648 15 O s 312 3.156873 12 N py 339 -3.172106 13 O s 225 -3.047954 9 C py 196 2.449699 8 C py 254 -2.355495 10 C py 126 2.157119 5 C s 194 -1.930984 8 C s Vector 507 Occ=0.000000D+00 E= 7.516599D+00 MO Center= 5.6D-01, 2.9D-01, 5.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 3.852294 15 O s 281 3.630620 11 C s 126 2.718392 5 C s 225 -2.676955 9 C py 253 2.656706 10 C px 368 -2.580312 14 O s 223 2.514465 9 C s 194 -2.232984 8 C s 196 1.936540 8 C py 314 -1.921413 12 N s Vector 508 Occ=0.000000D+00 E= 7.529159D+00 MO Center= 9.4D-01, -1.5D+00, 3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -2.610493 12 N s 368 -2.570838 14 O s 43 2.393162 2 N s 68 2.295898 3 O s 10 2.131675 1 O s 339 -1.976684 13 O s 253 1.781982 10 C px 311 1.728584 12 N px 194 -1.547947 8 C s 41 1.471075 2 N py Vector 509 Occ=0.000000D+00 E= 7.531388D+00 MO Center= 2.5D-01, 3.9D-01, 2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 2.832279 13 O s 43 2.158624 2 N s 455 -2.003836 17 O s 10 1.992383 1 O s 430 -1.903442 16 N s 426 1.820916 16 N s 312 -1.772263 12 N py 397 -1.717788 15 O s 484 -1.658201 18 O s 254 1.485164 10 C py Vector 510 Occ=0.000000D+00 E= 7.562638D+00 MO Center= -1.3D+00, -3.2D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.853108 9 C s 10 3.773433 1 O s 68 -3.776118 3 O s 455 -3.412303 17 O s 484 3.198124 18 O s 40 -3.118932 2 N px 98 3.120734 4 C px 195 -3.057690 8 C px 281 -2.797685 11 C s 427 2.456827 16 N px Vector 511 Occ=0.000000D+00 E= 7.583242D+00 MO Center= -1.5D+00, 1.4D-01, -2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.505642 5 C s 281 -4.129899 11 C s 455 4.043421 17 O s 484 -3.977449 18 O s 223 -3.881992 9 C s 98 3.814819 4 C px 10 3.733295 1 O s 195 3.747399 8 C px 68 -3.593788 3 O s 427 -3.504588 16 N px Vector 512 Occ=0.000000D+00 E= 7.660543D+00 MO Center= -3.9D-02, 2.6D+00, 5.7D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -2.944562 16 N s 484 -2.902138 18 O s 194 2.766255 8 C s 427 -2.310181 16 N px 126 2.152278 5 C s 223 -1.845944 9 C s 238 1.845312 9 C dxy 196 1.824364 8 C py 455 1.639473 17 O s 209 1.568491 8 C dxy Vector 513 Occ=0.000000D+00 E= 7.689375D+00 MO Center= 9.8D-01, 2.3D+00, 8.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.116475 9 C px 195 2.593322 8 C px 399 2.387736 15 O py 412 -2.381691 15 O dxy 401 -2.327622 15 O s 545 -2.249563 23 H s 194 1.870234 8 C s 223 -1.835849 9 C s 406 1.814378 15 O dxy 551 -1.820804 23 H px Vector 514 Occ=0.000000D+00 E= 8.769819D+00 MO Center= 6.8D-01, -4.4D-01, 2.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.378422 11 C s 248 3.481691 10 C s 252 3.458497 10 C s 97 3.336854 4 C s 219 2.969545 9 C s 314 -2.705236 12 N s 223 2.399908 9 C s 281 2.319278 11 C s 93 2.253890 4 C s 169 2.178516 7 C s Vector 515 Occ=0.000000D+00 E= 8.808103D+00 MO Center= 1.6D-01, 2.4D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.167721 9 C s 194 4.100910 8 C s 223 3.336993 9 C s 97 -2.997663 4 C s 190 2.917090 8 C s 277 -2.836858 11 C s 93 -2.625722 4 C s 43 2.342425 2 N s 430 -2.302940 16 N s 281 -2.288487 11 C s Vector 516 Occ=0.000000D+00 E= 8.939831D+00 MO Center= -6.1D-02, 9.3D-03, -3.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.581525 10 C s 165 4.674596 7 C s 194 -3.873603 8 C s 248 3.467124 10 C s 97 -3.339377 4 C s 190 -3.155190 8 C s 430 2.809797 16 N s 169 2.720274 7 C s 43 2.655318 2 N s 93 -2.594730 4 C s Vector 517 Occ=0.000000D+00 E= 8.975718D+00 MO Center= -8.4D-01, -7.1D-02, -1.5D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.469693 7 C s 169 6.059731 7 C s 126 -5.734479 5 C s 161 4.233733 7 C s 252 -3.128783 10 C s 130 -2.669460 5 C s 182 -2.518706 7 C dyy 173 -2.498951 7 C dxx 176 -2.495919 7 C dyy 179 -2.498416 7 C dxx Vector 518 Occ=0.000000D+00 E= 9.010095D+00 MO Center= -1.2D+00, -9.0D-02, -9.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.112393 5 C s 122 4.313196 5 C s 169 3.783865 7 C s 161 3.207287 7 C s 140 -3.084355 5 C dxx 143 -3.026947 5 C dyy 145 -2.937585 5 C dzz 139 -2.814557 5 C dzz 134 -2.772989 5 C dxx 137 -2.763513 5 C dyy Vector 519 Occ=0.000000D+00 E= 9.040297D+00 MO Center= -3.9D-02, 1.9D-01, 8.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.406832 8 C s 223 -7.156668 9 C s 97 -4.754192 4 C s 281 3.694109 11 C s 190 2.965085 8 C s 93 -2.667606 4 C s 219 -2.606064 9 C s 252 2.566243 10 C s 277 2.203482 11 C s 211 -2.027773 8 C dyy Vector 520 Occ=0.000000D+00 E= 9.135634D+00 MO Center= 3.2D-01, -5.5D-01, 1.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.907732 11 C s 97 7.470519 4 C s 252 6.647880 10 C s 223 -5.363586 9 C s 126 -5.304129 5 C s 194 4.856926 8 C s 277 -3.040866 11 C s 93 2.394333 4 C s 248 2.243513 10 C s 300 1.816700 11 C dzz Vector 521 Occ=0.000000D+00 E= 1.283833D+01 MO Center= 1.1D+00, -1.0D+00, 3.6D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.706171 12 N s 306 5.122377 12 N s 39 -4.703171 2 N s 35 -4.211647 2 N s 318 -2.456900 12 N dxx 323 -2.460581 12 N dzz 321 -2.435985 12 N dyy 327 -2.062269 12 N dyy 329 -2.030817 12 N dzz 52 2.020581 2 N dzz Vector 522 Occ=0.000000D+00 E= 1.285038D+01 MO Center= 4.1D-01, -8.3D-01, 1.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.075359 2 N s 310 4.837174 12 N s 35 4.398625 2 N s 306 4.314969 12 N s 426 -3.064870 16 N s 422 -2.668386 16 N s 47 -2.115864 2 N dxx 50 -2.121416 2 N dyy 52 -2.124669 2 N dzz 318 -2.076379 12 N dxx Vector 523 Occ=0.000000D+00 E= 1.287913D+01 MO Center= -1.4D+00, 1.3D+00, -9.8D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.508978 16 N s 422 5.885569 16 N s 39 3.657215 2 N s 434 -2.893747 16 N dxx 437 -2.901512 16 N dyy 439 -2.905499 16 N dzz 35 2.783847 2 N s 440 -2.521865 16 N dxx 445 -2.531857 16 N dzz 443 -2.490266 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.792336D+01 MO Center= 1.7D+00, -4.4D-01, 6.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.929100 12 N s 364 4.170840 14 O s 335 4.104191 13 O s 339 4.002956 13 O s 368 4.003146 14 O s 43 -3.911011 2 N s 343 -3.727766 13 O s 372 -2.977277 14 O s 397 -2.666447 15 O s 64 -2.613734 3 O s Vector 525 Occ=0.000000D+00 E= 1.794653D+01 MO Center= 9.1D-02, 1.9D+00, 5.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.087905 16 N s 314 -4.663665 12 N s 451 4.435837 17 O s 455 4.342743 17 O s 459 -3.913944 17 O s 480 3.377815 18 O s 397 -3.265611 15 O s 393 -3.235006 15 O s 484 3.237136 18 O s 488 -2.840598 18 O s Vector 526 Occ=0.000000D+00 E= 1.795685D+01 MO Center= -6.5D-01, -2.0D+00, -2.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.521678 2 N s 6 4.605291 1 O s 10 4.624719 1 O s 64 4.447490 3 O s 14 -4.288540 1 O s 68 4.295067 3 O s 72 -3.683131 3 O s 430 3.283076 16 N s 314 3.091972 12 N s 335 2.176200 13 O s Vector 527 Occ=0.000000D+00 E= 1.802075D+01 MO Center= -1.6D-01, 2.1D+00, 4.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.390317 15 O s 430 5.778976 16 N s 393 5.670904 15 O s 488 -4.766882 18 O s 484 4.522410 18 O s 480 4.287452 18 O s 223 3.344798 9 C s 405 -2.573939 15 O dxx 408 -2.573872 15 O dyy 410 -2.576148 15 O dzz Vector 528 Occ=0.000000D+00 E= 1.813001D+01 MO Center= 3.0D+00, -2.8D-01, 1.0D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 7.100444 13 O s 372 -6.918079 14 O s 339 -5.708591 13 O s 368 5.630311 14 O s 316 -5.358683 12 N py 335 -5.076875 13 O s 364 4.947938 14 O s 347 2.283888 13 O dxx 350 2.283680 13 O dyy 352 2.282635 13 O dzz Vector 529 Occ=0.000000D+00 E= 1.815101D+01 MO Center= -1.1D+00, -2.6D+00, -4.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.662987 1 O s 72 -7.623546 3 O s 68 5.874152 3 O s 10 -5.831447 1 O s 44 -5.395208 2 N px 6 -4.856865 1 O s 64 4.862380 3 O s 45 2.875854 2 N py 343 2.319417 13 O s 46 -2.285722 2 N pz Vector 530 Occ=0.000000D+00 E= 1.818221D+01 MO Center= -1.5D+00, 2.4D+00, 6.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.215439 17 O s 488 -7.087515 18 O s 455 -6.306776 17 O s 484 5.656426 18 O s 451 -4.967041 17 O s 480 4.522951 18 O s 431 -4.430401 16 N px 432 -3.703538 16 N py 433 -2.791409 16 N pz 397 -2.532214 15 O s Vector 531 Occ=0.000000D+00 E= 3.554327D+01 MO Center= -1.2D+00, -6.1D-02, -2.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.704459 7 C s 169 5.845247 7 C s 161 5.244421 7 C s 157 -4.281834 7 C s 126 3.564824 5 C s 184 -2.947951 7 C dzz 182 -2.846013 7 C dyy 179 -2.771808 7 C dxx 133 2.753414 5 C pz 178 -2.649477 7 C dzz Vector 532 Occ=0.000000D+00 E= 3.566805D+01 MO Center= 3.9D-01, -3.8D-01, 1.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.523993 11 C s 194 4.174317 8 C s 97 3.927055 4 C s 252 3.781527 10 C s 126 3.719178 5 C s 169 3.087581 7 C s 219 2.911044 9 C s 273 -2.754042 11 C s 281 2.677020 11 C s 314 -2.364868 12 N s Vector 533 Occ=0.000000D+00 E= 3.610803D+01 MO Center= 5.0D-01, -6.8D-02, 2.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -4.250537 11 C s 219 4.163495 9 C s 223 3.958604 9 C s 277 -3.935799 11 C s 215 -2.948005 9 C s 273 2.813657 11 C s 237 -2.142229 9 C dxx 126 2.056456 5 C s 295 2.028885 11 C dxx 252 2.017622 10 C s Vector 534 Occ=0.000000D+00 E= 3.624128D+01 MO Center= -1.0D-01, 4.1D-01, -8.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.663576 8 C s 252 -6.178540 10 C s 126 -3.635516 5 C s 165 3.626029 7 C s 190 3.550392 8 C s 281 3.201075 11 C s 186 -3.092100 8 C s 248 -2.929749 10 C s 430 -2.701570 16 N s 244 2.556552 10 C s Vector 535 Occ=0.000000D+00 E= 3.636162D+01 MO Center= -1.6D-01, -5.2D-01, -8.3D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.416672 4 C s 223 5.291549 9 C s 194 -4.338577 8 C s 252 -4.141178 10 C s 93 3.883578 4 C s 89 -3.393045 4 C s 43 -3.326756 2 N s 281 -3.186815 11 C s 114 -2.920822 4 C dyy 116 -2.449790 4 C dzz Vector 536 Occ=0.000000D+00 E= 3.668942D+01 MO Center= -1.5D-01, -7.4D-02, -1.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.435266 5 C s 252 -5.102199 10 C s 223 4.461674 9 C s 122 4.195156 5 C s 281 3.819798 11 C s 248 -3.760183 10 C s 194 -3.659202 8 C s 97 -3.407464 4 C s 165 -3.394315 7 C s 118 -3.316228 5 C s Vector 537 Occ=0.000000D+00 E= 3.684433D+01 MO Center= -3.1D-01, -2.9D-02, -1.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.761132 5 C s 194 4.019849 8 C s 97 3.863854 4 C s 165 -3.716013 7 C s 223 -3.323487 9 C s 190 3.098071 8 C s 93 2.927884 4 C s 281 -2.872707 11 C s 219 -2.657842 9 C s 122 2.625535 5 C s Vector 538 Occ=0.000000D+00 E= 5.107306D+01 MO Center= 2.2D-02, -1.3D+00, 1.3D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.469818 2 N s 310 -4.602198 12 N s 35 4.111310 2 N s 31 -3.428737 2 N s 306 -3.023919 12 N s 426 -2.739995 16 N s 302 2.492573 12 N s 58 -2.146675 2 N dzz 56 -2.116800 2 N dyy 53 -2.087484 2 N dxx Vector 539 Occ=0.000000D+00 E= 5.113602D+01 MO Center= 8.5D-01, 6.0D-01, 4.7D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.366051 12 N s 426 -5.513575 16 N s 306 3.998127 12 N s 302 -3.332523 12 N s 422 -3.240766 16 N s 418 2.790548 16 N s 39 2.251491 2 N s 324 -2.076344 12 N dxx 329 -2.081744 12 N dzz 327 -2.031964 12 N dyy Vector 540 Occ=0.000000D+00 E= 5.138962D+01 MO Center= -7.4D-01, 1.6D-01, -4.4D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.986755 16 N s 39 5.853902 2 N s 422 3.683813 16 N s 310 3.245233 12 N s 418 -3.213839 16 N s 35 3.082001 2 N s 31 -2.677907 2 N s 440 -2.133553 16 N dxx 445 -2.140419 16 N dzz 306 2.122388 12 N s Vector 541 Occ=0.000000D+00 E= 6.768018D+01 MO Center= 2.5D+00, -7.3D-01, 8.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 8.257631 12 N s 368 4.851258 14 O s 343 -4.637448 13 O s 339 4.530285 13 O s 43 -4.214787 2 N s 372 -4.202382 14 O s 257 -3.675363 10 C px 364 3.406567 14 O s 335 3.215922 13 O s 360 -2.874648 14 O s Vector 542 Occ=0.000000D+00 E= 6.780423D+01 MO Center= -5.4D-01, -7.1D-01, -3.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.536393 2 N s 430 -4.265455 16 N s 68 4.002398 3 O s 314 3.979494 12 N s 14 -3.754419 1 O s 10 3.654349 1 O s 72 -3.330432 3 O s 459 2.943154 17 O s 455 -2.783530 17 O s 64 2.746107 3 O s Vector 543 Occ=0.000000D+00 E= 6.787072D+01 MO Center= -1.1D+00, 9.1D-01, 4.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.959396 16 N s 43 5.680535 2 N s 455 4.584600 17 O s 459 -4.548095 17 O s 484 3.526071 18 O s 488 -3.357292 18 O s 10 3.305991 1 O s 14 -3.314237 1 O s 451 3.117588 17 O s 223 -2.665886 9 C s Vector 544 Occ=0.000000D+00 E= 6.820848D+01 MO Center= -4.3D-01, 2.1D+00, 2.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -6.727675 18 O s 397 6.385089 15 O s 484 5.462059 18 O s 430 5.068271 16 N s 223 4.052608 9 C s 393 3.727403 15 O s 389 -3.282917 15 O s 480 3.278101 18 O s 431 -3.199470 16 N px 476 -2.834808 18 O s Vector 545 Occ=0.000000D+00 E= 6.840303D+01 MO Center= 3.0D+00, -2.2D-01, 1.0D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 8.117544 13 O s 372 -7.973471 14 O s 316 -6.278981 12 N py 339 -5.966408 13 O s 368 5.935629 14 O s 335 -3.536930 13 O s 364 3.482144 14 O s 331 3.046442 13 O s 360 -3.007559 14 O s 14 -2.156390 1 O s Vector 546 Occ=0.000000D+00 E= 6.854214D+01 MO Center= -1.1D+00, -2.9D+00, -4.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.944976 1 O s 72 -8.935147 3 O s 44 -6.386568 2 N px 68 6.346912 3 O s 10 -6.189129 1 O s 64 3.485599 3 O s 45 3.433514 2 N py 6 -3.412776 1 O s 60 -3.053447 3 O s 2 2.987868 1 O s Vector 547 Occ=0.000000D+00 E= 6.877604D+01 MO Center= -9.8D-01, 2.6D+00, 2.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.289521 17 O s 488 -7.010436 18 O s 455 -6.688038 17 O s 484 5.060955 18 O s 431 -4.659551 16 N px 397 -4.386926 15 O s 432 -4.258847 16 N py 451 -3.417232 17 O s 447 3.058883 17 O s 433 -3.040750 16 N pz center of mass -------------- x = 0.05467087 y = 0.00869896 z = 0.03789717 moments of inertia (a.u.) ------------------ 4074.259160565097 0.806456399973 -1067.480489740686 0.806456399973 3648.439789744290 -349.779834458998 -1067.480489740686 -349.779834458998 6353.087393971739 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 -0.295940 -1.424119 -1.424119 2.552298 1 0 1 0 0.275849 -0.611833 -0.611833 1.499514 1 0 0 1 -0.549480 0.685608 0.685608 -1.920697 2 2 0 0 -106.276522 -806.025909 -806.025909 1505.775296 2 1 1 0 0.555724 1.398556 1.398556 -2.241388 2 1 0 1 -10.121326 -282.595141 -282.595141 555.068957 2 0 2 0 -107.255643 -914.487705 -914.487705 1721.719766 2 0 1 1 -2.355326 -89.903663 -89.903663 177.452001 2 0 0 2 -76.142539 -229.043197 -229.043197 381.943855 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.905820 -6.947806 -0.347996 0.000995 0.001734 0.000171 2 N -2.103045 -5.006557 -0.890644 -0.001106 -0.002279 -0.002653 3 O -4.275714 -5.056008 -1.777627 0.001365 0.001104 0.000846 4 C -0.980151 -2.588914 -0.493555 -0.002089 0.000118 -0.000091 5 C -2.385891 -0.285728 -1.394675 0.001399 0.000388 -0.003366 6 H -4.354527 -0.431567 -0.813723 0.000356 0.000472 0.000575 7 C -2.349943 -0.063286 -4.303073 -0.001922 -0.000637 0.000426 8 C -1.290832 2.037611 -0.137661 -0.001967 0.000568 0.001886 9 C 1.207810 2.147878 0.788811 -0.003077 0.000805 -0.001157 10 C 2.610766 -0.146954 0.937041 0.005489 0.000545 -0.001023 11 C 1.365630 -2.475413 0.537699 -0.001648 -0.001821 0.001238 12 N 5.159249 -0.209191 1.787899 -0.002335 -0.000007 -0.000256 13 O 6.498229 1.685465 1.513428 0.000256 -0.000131 -0.000732 14 O 5.966911 -2.209876 2.725185 -0.000219 0.000402 0.000551 15 O 2.168914 4.272144 1.666339 -0.001576 0.002366 -0.000441 16 N -2.802377 4.156214 -0.067383 0.000833 0.001829 0.000368 17 O -1.967727 6.231030 0.893146 0.000829 -0.000836 0.000324 18 O -4.981744 4.062001 -0.938528 0.000977 -0.001740 -0.000544 19 H -3.235142 -1.717511 -5.139895 0.000526 0.000062 0.000986 20 H -0.407459 0.074240 -4.983629 0.000491 0.000016 0.000225 21 H -3.380483 1.618650 -4.881810 0.000417 0.000089 0.000895 22 H 2.336607 -4.189391 1.060668 0.000321 -0.000557 0.001258 23 H 0.727775 5.515066 1.549489 0.001683 -0.002490 0.000514 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.10 | 182.96 | ---------------------------------------- | WALL | 0.10 | 183.25 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 8 -961.31261781 -7.4D-04 0.00293 0.00069 0.04056 0.21502 14035.4 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.24061 -0.00089 2 Stretch 2 3 1.24212 -0.00161 3 Stretch 2 4 1.42619 -0.00078 4 Stretch 4 5 1.50539 0.00009 5 Stretch 4 11 1.35732 0.00061 6 Stretch 5 6 1.08891 -0.00021 7 Stretch 5 7 1.54367 -0.00257 8 Stretch 5 8 1.51322 0.00021 9 Stretch 7 19 1.08711 -0.00068 10 Stretch 7 20 1.09161 0.00039 11 Stretch 7 21 1.08782 -0.00039 12 Stretch 8 9 1.41140 -0.00162 13 Stretch 8 16 1.37771 -0.00214 14 Stretch 9 10 1.42549 0.00113 15 Stretch 9 15 1.31831 -0.00004 16 Stretch 10 11 1.41317 0.00142 17 Stretch 10 12 1.42216 -0.00232 18 Stretch 11 22 1.07854 0.00094 19 Stretch 12 13 1.23627 0.00013 20 Stretch 12 14 1.24481 -0.00020 21 Stretch 15 23 1.00897 -0.00293 22 Stretch 16 17 1.28799 -0.00030 23 Stretch 16 18 1.24299 -0.00063 24 Bend 1 2 3 122.86809 0.00118 25 Bend 1 2 4 119.73021 -0.00104 26 Bend 2 4 5 118.27570 0.00046 27 Bend 2 4 11 118.68354 -0.00056 28 Bend 3 2 4 117.40165 -0.00014 29 Bend 4 5 6 109.02244 -0.00015 30 Bend 4 5 7 111.80587 0.00001 31 Bend 4 5 8 109.22767 0.00028 32 Bend 4 11 10 121.67619 -0.00081 33 Bend 4 11 22 120.10882 0.00059 34 Bend 5 4 11 122.91877 0.00008 35 Bend 5 7 19 109.84117 -0.00044 36 Bend 5 7 20 110.21927 -0.00015 37 Bend 5 7 21 109.68815 -0.00046 38 Bend 5 8 9 123.02706 0.00046 39 Bend 5 8 16 116.78804 0.00043 40 Bend 6 5 7 107.37806 0.00006 41 Bend 6 5 8 107.44805 -0.00015 42 Bend 7 5 8 111.81399 -0.00007 43 Bend 8 9 10 118.15121 0.00069 44 Bend 8 9 15 121.26708 -0.00052 45 Bend 8 16 17 120.34738 -0.00019 46 Bend 8 16 18 119.73739 -0.00111 47 Bend 9 8 16 120.05836 -0.00091 48 Bend 9 10 11 119.45405 -0.00080 49 Bend 9 10 12 122.07457 0.00014 50 Bend 9 15 23 104.04414 -0.00061 51 Bend 10 9 15 120.40432 -0.00017 52 Bend 10 11 22 118.21272 0.00022 53 Bend 10 12 13 119.17758 -0.00007 54 Bend 10 12 14 118.12698 0.00007 55 Bend 11 10 12 117.98832 0.00064 56 Bend 13 12 14 122.66870 -0.00000 57 Bend 17 16 18 119.91520 0.00130 58 Bend 19 7 20 108.96849 0.00026 59 Bend 19 7 21 109.15603 0.00056 60 Bend 20 7 21 108.94347 0.00025 61 Torsion 1 2 4 5 174.42161 -0.00016 62 Torsion 1 2 4 11 -1.68179 -0.00003 63 Torsion 2 4 5 6 46.32241 0.00044 64 Torsion 2 4 5 7 -72.24634 0.00047 65 Torsion 2 4 5 8 163.46104 0.00035 66 Torsion 2 4 11 10 178.72379 -0.00065 67 Torsion 2 4 11 22 -0.71769 -0.00046 68 Torsion 3 2 4 5 -5.66736 -0.00023 69 Torsion 3 2 4 11 178.22924 -0.00010 70 Torsion 4 5 7 19 60.04614 -0.00022 71 Torsion 4 5 7 20 -60.03021 -0.00016 72 Torsion 4 5 7 21 -179.97876 -0.00009 73 Torsion 4 5 8 9 24.74107 0.00039 74 Torsion 4 5 8 16 -159.35356 0.00003 75 Torsion 4 11 10 9 14.02423 0.00034 76 Torsion 4 11 10 12 -173.78185 0.00014 77 Torsion 5 4 11 10 2.81213 -0.00053 78 Torsion 5 4 11 22 -176.62935 -0.00034 79 Torsion 5 8 9 10 -10.99497 -0.00023 80 Torsion 5 8 9 15 173.82735 -0.00016 81 Torsion 5 8 16 17 -177.59099 0.00002 82 Torsion 5 8 16 18 2.34216 -0.00004 83 Torsion 6 5 4 11 -137.75014 0.00028 84 Torsion 6 5 7 19 -59.49579 -0.00007 85 Torsion 6 5 7 20 -179.57215 -0.00002 86 Torsion 6 5 7 21 60.47930 0.00006 87 Torsion 6 5 8 9 142.87050 0.00028 88 Torsion 6 5 8 16 -41.22414 -0.00008 89 Torsion 7 5 4 11 103.68112 0.00031 90 Torsion 7 5 8 9 -99.54679 0.00022 91 Torsion 7 5 8 16 76.35857 -0.00014 92 Torsion 8 5 4 11 -20.61151 0.00018 93 Torsion 8 5 7 19 -177.12049 0.00011 94 Torsion 8 5 7 20 62.80316 0.00017 95 Torsion 8 5 7 21 -57.14539 0.00024 96 Torsion 8 9 10 11 -9.69296 -0.00011 97 Torsion 8 9 10 12 178.44404 0.00007 98 Torsion 8 9 15 23 2.56681 0.00028 99 Torsion 9 8 16 17 -1.55720 -0.00028 100 Torsion 9 8 16 18 178.37595 -0.00033 101 Torsion 9 10 11 22 -166.52407 0.00016 102 Torsion 9 10 12 13 -27.24961 -0.00056 103 Torsion 9 10 12 14 154.58070 -0.00052 104 Torsion 10 9 8 16 173.22841 0.00009 105 Torsion 10 9 15 23 -172.50309 0.00031 106 Torsion 11 10 9 15 165.52797 -0.00019 107 Torsion 11 10 12 13 160.77337 -0.00027 108 Torsion 11 10 12 14 -17.39632 -0.00023 109 Torsion 12 10 9 15 -6.33503 -0.00001 110 Torsion 12 10 11 22 5.66985 -0.00004 111 Torsion 15 9 8 16 -1.94927 0.00016 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.92823E-07 Largest S eigenvalue : 5.73622E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.93D-07 1.02D-06 1.30D-06 1.94D-06 3.96D-06 5.74D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 14046.5 Time prior to 1st pass: 14046.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.3104534696 -2.23D+03 3.26D-04 1.77D-02 14136.9 d= 0,ls=0.0,diis 2 -961.3128216176 -2.37D-03 6.04D-05 3.32D-04 14227.7 d= 0,ls=0.0,diis 3 -961.3127923903 2.92D-05 4.37D-05 7.37D-04 14317.2 d= 0,ls=0.0,diis 4 -961.3128562032 -6.38D-05 1.54D-05 1.25D-04 14408.3 d= 0,ls=0.0,diis 5 -961.3128675282 -1.13D-05 5.67D-06 1.62D-05 14499.1 d= 0,ls=0.0,diis 6 -961.3128690045 -1.48D-06 2.62D-06 1.52D-06 14590.0 d= 0,ls=0.0,diis 7 -961.3128691362 -1.32D-07 1.18D-06 5.00D-07 14679.2 Total DFT energy = -961.312869136170 One electron energy = -3851.754102741990 Coulomb energy = 1742.877311921101 Exchange-Corr. energy = -121.239228834828 Nuclear repulsion energy = 1268.803150519547 Numeric. integr. density = 125.999971265033 Total iterative time = 632.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.906103D+01 MO Center= 1.1D+00, 2.3D+00, 8.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552721 15 O s 389 0.463112 15 O s 397 0.047741 15 O s 223 0.028875 9 C s Vector 2 Occ=2.000000D+00 E=-1.904047D+01 MO Center= -2.3D+00, -2.7D+00, -9.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552701 3 O s 60 0.463229 3 O s 72 -0.058864 3 O s 68 0.045741 3 O s 43 0.038804 2 N s 44 -0.030320 2 N px Vector 3 Occ=2.000000D+00 E=-1.903917D+01 MO Center= -1.0D+00, 3.3D+00, 4.7D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552717 17 O s 447 0.463196 17 O s 459 -0.061005 17 O s 455 0.047810 17 O s 430 0.045330 16 N s Vector 4 Occ=2.000000D+00 E=-1.903702D+01 MO Center= -4.9D-01, -3.7D+00, -1.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552701 1 O s 2 0.463235 1 O s 14 -0.060331 1 O s 10 0.045856 1 O s 43 0.044031 2 N s Vector 5 Occ=2.000000D+00 E=-1.903649D+01 MO Center= -2.6D+00, 2.2D+00, -5.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552706 18 O s 476 0.463215 18 O s 488 -0.059610 18 O s 484 0.046729 18 O s 430 0.043304 16 N s 431 -0.028348 16 N px Vector 6 Occ=2.000000D+00 E=-1.903570D+01 MO Center= 3.4D+00, 9.0D-01, 8.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552692 13 O s 331 0.463258 13 O s 343 -0.057014 13 O s 339 0.044302 13 O s 314 0.039477 12 N s 316 0.029405 12 N py Vector 7 Occ=2.000000D+00 E=-1.903369D+01 MO Center= 3.2D+00, -1.2D+00, 1.4D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552695 14 O s 360 0.463259 14 O s 372 -0.054210 14 O s 368 0.044278 14 O s 314 0.039479 12 N s 316 -0.026646 12 N py Vector 8 Occ=2.000000D+00 E=-1.443401D+01 MO Center= -1.1D+00, -2.7D+00, -4.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559277 2 N s 31 0.457655 2 N s 39 0.054141 2 N s Vector 9 Occ=2.000000D+00 E=-1.443333D+01 MO Center= 2.7D+00, -1.1D-01, 9.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559280 12 N s 302 0.457665 12 N s 310 0.051145 12 N s Vector 10 Occ=2.000000D+00 E=-1.442926D+01 MO Center= -1.5D+00, 2.2D+00, -3.7D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559285 16 N s 418 0.457626 16 N s 426 0.054942 16 N s Vector 11 Occ=2.000000D+00 E=-1.018248D+01 MO Center= 6.4D-01, 1.1D+00, 4.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565311 9 C s 215 0.452718 9 C s 219 0.037786 9 C s 223 0.037559 9 C s Vector 12 Occ=2.000000D+00 E=-1.012242D+01 MO Center= 1.4D+00, -7.6D-02, 5.0D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.565121 10 C s 244 0.452354 10 C s 252 0.058908 10 C s 248 0.033839 10 C s 314 -0.029245 12 N s Vector 13 Occ=2.000000D+00 E=-1.012184D+01 MO Center= -6.8D-01, 1.1D+00, -7.3D-02, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565180 8 C s 186 0.452394 8 C s 194 0.059824 8 C s 190 0.031418 8 C s Vector 14 Occ=2.000000D+00 E=-1.011980D+01 MO Center= -5.2D-01, -1.4D+00, -2.6D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565043 4 C s 89 0.452302 4 C s 97 0.064135 4 C s 43 -0.032827 2 N s 93 0.031280 4 C s Vector 15 Occ=2.000000D+00 E=-1.010532D+01 MO Center= 7.2D-01, -1.3D+00, 2.8D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564891 11 C s 273 0.452418 11 C s 277 0.040829 11 C s 281 0.034355 11 C s Vector 16 Occ=2.000000D+00 E=-1.010431D+01 MO Center= -1.3D+00, -1.5D-01, -7.4D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565302 5 C s 118 0.452500 5 C s 126 0.041461 5 C s 122 0.036104 5 C s 165 -0.025621 7 C s Vector 17 Occ=2.000000D+00 E=-1.006685D+01 MO Center= -1.2D+00, -3.6D-02, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565199 7 C s 157 0.452925 7 C s 165 0.065292 7 C s 161 0.030893 7 C s 169 0.028483 7 C s Vector 18 Occ=2.000000D+00 E=-1.103936D+00 MO Center= -1.2D+00, -2.9D+00, -5.1D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.392941 2 N s 64 0.266065 3 O s 6 0.260291 1 O s 10 0.157015 1 O s 39 0.157105 2 N s 68 0.156293 3 O s 31 -0.139810 2 N s 43 0.102453 2 N s 30 -0.092540 2 N s 60 -0.091379 3 O s Vector 19 Occ=2.000000D+00 E=-1.101025D+00 MO Center= 3.0D+00, -1.0D-01, 1.0D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.392097 12 N s 335 0.267551 13 O s 364 0.256069 14 O s 310 0.166141 12 N s 339 0.155205 13 O s 368 0.151713 14 O s 302 -0.139846 12 N s 314 0.103300 12 N s 301 -0.092559 12 N s 331 -0.091715 13 O s Vector 20 Occ=2.000000D+00 E=-1.094447D+00 MO Center= -1.6D+00, 2.4D+00, -4.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.387856 16 N s 480 0.274883 18 O s 451 0.243570 17 O s 484 0.170386 18 O s 426 0.165805 16 N s 455 0.141834 17 O s 418 -0.137932 16 N s 430 0.115366 16 N s 476 -0.094896 18 O s 417 -0.091163 16 N s Vector 21 Occ=2.000000D+00 E=-9.856768D-01 MO Center= 7.8D-01, 2.1D+00, 7.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.477710 15 O s 397 0.333415 15 O s 389 -0.162778 15 O s 219 0.159440 9 C s 223 0.147992 9 C s 388 -0.105426 15 O s 480 -0.100903 18 O s 225 -0.092021 9 C py 252 -0.087483 10 C s 484 -0.076088 18 O s Vector 22 Occ=2.000000D+00 E=-9.283913D-01 MO Center= -1.3D+00, -3.0D+00, -5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.358026 1 O s 64 -0.354366 3 O s 10 0.269884 1 O s 68 -0.267164 3 O s 36 0.168194 2 N px 2 -0.122735 1 O s 60 0.121338 3 O s 32 0.117392 2 N px 37 -0.096241 2 N py 1 -0.079481 1 O s Vector 23 Occ=2.000000D+00 E=-9.245143D-01 MO Center= 3.0D+00, -1.1D-01, 1.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 364 -0.356837 14 O s 335 0.352518 13 O s 368 -0.257949 14 O s 339 0.251890 13 O s 308 0.197176 12 N py 304 0.137970 12 N py 360 0.121760 14 O s 331 -0.120051 13 O s 359 0.078853 14 O s 330 -0.077767 13 O s Vector 24 Occ=2.000000D+00 E=-9.150287D-01 MO Center= -1.4D+00, 2.5D+00, 8.9D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.376636 17 O s 480 -0.321372 18 O s 455 0.285107 17 O s 484 -0.248773 18 O s 423 0.138996 16 N px 447 -0.128463 17 O s 393 -0.116692 15 O s 476 0.110132 18 O s 424 0.100347 16 N py 419 0.096322 16 N px Vector 25 Occ=2.000000D+00 E=-7.904103D-01 MO Center= -3.6D-02, -2.0D-01, -1.9D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.220568 4 C s 248 0.200000 10 C s 277 0.198358 11 C s 190 0.193858 8 C s 122 0.173045 5 C s 219 0.135491 9 C s 393 -0.103249 15 O s 89 -0.081142 4 C s 397 -0.078679 15 O s 252 0.076413 10 C s Vector 26 Occ=2.000000D+00 E=-7.340895D-01 MO Center= -1.2D-01, 7.1D-01, 1.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.261131 8 C s 248 -0.203217 10 C s 430 -0.173433 16 N s 277 -0.159979 11 C s 422 0.140025 16 N s 480 -0.136365 18 O s 451 -0.133836 17 O s 424 -0.124623 16 N py 484 -0.117287 18 O s 194 0.114938 8 C s Vector 27 Occ=2.000000D+00 E=-7.216568D-01 MO Center= 1.3D-01, -7.2D-01, 1.3D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.256609 4 C s 248 -0.205774 10 C s 43 -0.154750 2 N s 219 -0.147722 9 C s 37 0.125597 2 N py 35 0.120154 2 N s 314 0.120596 12 N s 64 -0.119278 3 O s 252 -0.117750 10 C s 6 -0.110668 1 O s Vector 28 Occ=2.000000D+00 E=-6.524827D-01 MO Center= -1.0D+00, -1.1D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.293247 7 C s 122 0.243576 5 C s 422 -0.135561 16 N s 169 0.119353 7 C s 43 0.116746 2 N s 430 0.116882 16 N s 35 -0.112128 2 N s 451 0.109537 17 O s 157 -0.106883 7 C s 6 0.097801 1 O s Vector 29 Occ=2.000000D+00 E=-6.202891D-01 MO Center= 7.9D-01, -1.3D-01, 3.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.220636 12 N s 219 -0.173875 9 C s 307 -0.147408 12 N px 277 -0.145005 11 C s 335 -0.145648 13 O s 364 -0.145085 14 O s 249 0.143692 10 C px 35 0.133926 2 N s 368 -0.132254 14 O s 339 -0.129925 13 O s Vector 30 Occ=2.000000D+00 E=-5.969367D-01 MO Center= 2.1D-01, -2.4D-01, 1.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 -0.283529 11 C s 219 0.280022 9 C s 35 0.167877 2 N s 250 0.125570 10 C py 64 -0.123399 3 O s 393 -0.115371 15 O s 68 -0.112586 3 O s 223 0.103118 9 C s 273 0.102458 11 C s 215 -0.094725 9 C s Vector 31 Occ=2.000000D+00 E=-5.514024D-01 MO Center= -7.6D-01, 1.3D-01, -1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.305949 7 C s 122 -0.207368 5 C s 422 0.114589 16 N s 157 -0.107661 7 C s 165 0.102196 7 C s 306 -0.098380 12 N s 219 0.096224 9 C s 126 -0.094643 5 C s 125 -0.093616 5 C pz 455 -0.093256 17 O s Vector 32 Occ=2.000000D+00 E=-5.106512D-01 MO Center= -3.1D-01, 1.4D+00, 1.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.201194 16 N s 480 -0.170310 18 O s 484 -0.166864 18 O s 395 -0.150509 15 O py 220 0.148265 9 C px 190 -0.145891 8 C s 194 -0.129128 8 C s 455 -0.125562 17 O s 426 0.122199 16 N s 122 0.115230 5 C s Vector 33 Occ=2.000000D+00 E=-4.785688D-01 MO Center= 7.1D-01, -5.9D-01, 2.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.220069 12 N s 35 -0.182782 2 N s 339 -0.182674 13 O s 248 -0.178752 10 C s 335 -0.173291 13 O s 68 0.171691 3 O s 64 0.159048 3 O s 368 -0.158605 14 O s 364 -0.149259 14 O s 93 0.141106 4 C s Vector 34 Occ=2.000000D+00 E=-4.523006D-01 MO Center= -2.9D-01, -2.1D-01, 7.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.155958 3 O s 455 0.140167 17 O s 451 0.138740 17 O s 64 0.135106 3 O s 169 -0.130180 7 C s 484 0.126814 18 O s 10 0.124898 1 O s 368 0.123964 14 O s 35 -0.122371 2 N s 422 -0.121181 16 N s Vector 35 Occ=2.000000D+00 E=-4.416548D-01 MO Center= -5.7D-02, -3.2D-01, 9.4D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.181568 1 O s 395 0.176647 15 O py 6 0.167695 1 O s 37 0.126376 2 N py 277 -0.123693 11 C s 451 -0.124307 17 O s 399 0.123597 15 O py 391 0.121598 15 O py 455 -0.114017 17 O s 35 -0.104277 2 N s Vector 36 Occ=2.000000D+00 E=-4.352020D-01 MO Center= 8.1D-01, 6.7D-01, 4.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.137308 9 C py 430 0.137806 16 N s 424 0.129946 16 N py 339 0.127546 13 O s 309 -0.121035 12 N pz 250 -0.116376 10 C py 335 0.113337 13 O s 455 -0.113837 17 O s 278 0.103745 11 C px 488 -0.099231 18 O s Vector 37 Occ=2.000000D+00 E=-4.208464D-01 MO Center= -5.2D-01, -1.4D-01, -4.8D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.255830 7 C s 425 -0.185245 16 N pz 130 -0.158362 5 C s 38 -0.157295 2 N pz 126 0.135889 5 C s 133 0.135741 5 C pz 43 0.131843 2 N s 421 -0.121551 16 N pz 430 0.118835 16 N s 429 -0.116772 16 N pz Vector 38 Occ=2.000000D+00 E=-4.177220D-01 MO Center= -1.2D+00, -8.9D-01, -3.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.247326 2 N pz 34 0.162380 2 N pz 42 0.156746 2 N pz 425 -0.149845 16 N pz 9 0.124423 1 O pz 67 0.105183 3 O pz 421 -0.098332 16 N pz 429 -0.096411 16 N pz 13 0.093197 1 O pz 424 0.092960 16 N py Vector 39 Occ=2.000000D+00 E=-4.131450D-01 MO Center= 1.5D+00, -2.2D-01, 6.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.202785 12 N px 303 0.134303 12 N px 368 -0.129038 14 O s 337 -0.116883 13 O py 367 -0.116583 14 O pz 309 -0.114623 12 N pz 364 -0.112617 14 O s 314 0.095937 12 N s 10 0.094692 1 O s 37 0.092733 2 N py Vector 40 Occ=2.000000D+00 E=-4.094730D-01 MO Center= 1.2D+00, 8.1D-02, 5.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 0.242597 12 N pz 305 0.159406 12 N pz 313 0.149411 12 N pz 425 -0.139170 16 N pz 338 0.122788 13 O pz 368 -0.120224 14 O s 366 0.108854 14 O py 364 -0.101368 14 O s 429 -0.093664 16 N pz 342 0.091581 13 O pz Vector 41 Occ=2.000000D+00 E=-4.054655D-01 MO Center= -1.2D+00, -3.5D-01, -3.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 -0.174623 18 O s 423 -0.168652 16 N px 36 0.166790 2 N px 68 0.152042 3 O s 480 -0.147173 18 O s 64 0.124860 3 O s 481 0.113597 18 O px 93 -0.112486 4 C s 419 -0.111542 16 N px 32 0.109677 2 N px Vector 42 Occ=2.000000D+00 E=-3.933362D-01 MO Center= -1.4D+00, -3.0D-01, -3.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.172253 1 O s 484 -0.172790 18 O s 68 -0.159941 3 O s 423 -0.157212 16 N px 36 -0.152949 2 N px 8 -0.140482 1 O py 169 0.140224 7 C s 455 0.133973 17 O s 481 0.133537 18 O px 65 0.132830 3 O px Vector 43 Occ=2.000000D+00 E=-3.910169D-01 MO Center= 2.2D+00, -1.7D-01, 7.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -0.235760 13 O s 308 0.221763 12 N py 335 -0.186002 13 O s 368 0.180126 14 O s 337 -0.148789 13 O py 304 0.144401 12 N py 336 -0.143227 13 O px 364 0.134821 14 O s 316 -0.130907 12 N py 366 -0.116641 14 O py Vector 44 Occ=2.000000D+00 E=-3.715808D-01 MO Center= -5.3D-01, 6.9D-01, -1.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.148753 15 O px 397 0.135621 15 O s 481 -0.135418 18 O px 124 0.126583 5 C py 484 0.127179 18 O s 430 0.123388 16 N s 393 0.121646 15 O s 398 0.114608 15 O px 190 0.104605 8 C s 390 0.104284 15 O px Vector 45 Occ=2.000000D+00 E=-3.450247D-01 MO Center= -2.9D-01, -2.9D-01, -5.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 0.142332 7 C px 123 0.137640 5 C px 278 0.125256 11 C px 250 -0.121872 10 C py 147 -0.102929 6 H s 158 0.102264 7 C px 515 0.097732 20 H s 119 0.096730 5 C px 279 0.094401 11 C py 274 0.091753 11 C px Vector 46 Occ=2.000000D+00 E=-3.276629D-01 MO Center= 1.3D-01, 3.5D-01, -1.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.132607 11 C py 222 0.129825 9 C pz 396 0.129470 15 O pz 250 -0.120799 10 C py 125 0.116215 5 C pz 400 0.115091 15 O pz 164 -0.107200 7 C pz 395 -0.103224 15 O py 525 0.096211 21 H s 275 0.094927 11 C py Vector 47 Occ=2.000000D+00 E=-3.203668D-01 MO Center= 1.9D-01, 4.6D-01, -1.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.204262 15 O pz 400 0.171378 15 O pz 392 0.139971 15 O pz 163 -0.126989 7 C py 279 -0.124706 11 C py 221 -0.103546 9 C py 525 -0.099960 21 H s 222 0.098578 9 C pz 535 0.098476 22 H s 159 -0.091436 7 C py Vector 48 Occ=2.000000D+00 E=-3.130960D-01 MO Center= -4.3D-02, 9.8D-01, -4.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.214477 15 O px 398 0.170901 15 O px 390 0.148525 15 O px 505 0.139459 19 H s 397 0.138514 15 O s 164 -0.124251 7 C pz 222 -0.123266 9 C pz 125 0.103872 5 C pz 396 -0.103557 15 O pz 504 0.103883 19 H s Vector 49 Occ=2.000000D+00 E=-2.894083D-01 MO Center= -4.6D-01, 2.7D-01, -8.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.210952 7 C s 125 -0.188842 5 C pz 164 0.162723 7 C pz 515 -0.150391 20 H s 430 0.138403 16 N s 396 0.137183 15 O pz 121 -0.126014 5 C pz 162 -0.124332 7 C px 130 -0.121137 5 C s 400 0.120926 15 O pz Vector 50 Occ=2.000000D+00 E=-2.712938D-01 MO Center= -8.5D-01, 6.3D-02, -1.2D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.191173 7 C py 525 0.163778 21 H s 124 -0.156542 5 C py 167 0.140819 7 C py 159 0.138251 7 C py 505 -0.132850 19 H s 128 -0.126231 5 C py 394 0.121772 15 O px 524 0.118308 21 H s 120 -0.105126 5 C py Vector 51 Occ=2.000000D+00 E=-2.558580D-01 MO Center= -8.2D-01, 1.7D-01, -9.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.194494 5 C px 162 -0.163804 7 C px 147 -0.149543 6 H s 127 0.147726 5 C px 515 -0.145871 20 H s 119 0.133547 5 C px 158 -0.117930 7 C px 166 -0.117614 7 C px 146 -0.113551 6 H s 514 -0.104197 20 H s Vector 52 Occ=2.000000D+00 E=-2.267291D-01 MO Center= 5.5D-01, -4.5D-01, 1.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.204049 11 C pz 251 0.167896 10 C pz 169 -0.153249 7 C s 284 0.145925 11 C pz 255 0.138568 10 C pz 276 0.134207 11 C pz 396 -0.132000 15 O pz 96 0.127894 4 C pz 400 -0.122908 15 O pz 247 0.109745 10 C pz Vector 53 Occ=2.000000D+00 E=-2.113341D-01 MO Center= -1.2D-01, 8.0D-01, 2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.208039 16 N s 452 -0.175030 17 O px 456 -0.164863 17 O px 336 0.152365 13 O px 453 0.150932 17 O py 169 0.149529 7 C s 482 0.149290 18 O py 486 0.139571 18 O py 457 0.137467 17 O py 340 0.136093 13 O px Vector 54 Occ=2.000000D+00 E=-2.020110D-01 MO Center= -1.3D+00, -1.2D+00, -3.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.252147 2 N s 66 -0.232082 3 O py 70 -0.219019 3 O py 8 -0.179388 1 O py 62 -0.163244 3 O py 12 -0.155862 1 O py 482 -0.150502 18 O py 430 -0.148736 16 N s 486 -0.140350 18 O py 103 0.135531 4 C py Vector 55 Occ=2.000000D+00 E=-2.005518D-01 MO Center= -1.6D+00, 1.8D+00, -5.4D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.269791 17 O pz 458 0.255076 17 O pz 483 -0.240397 18 O pz 487 -0.220303 18 O pz 450 0.186041 17 O pz 479 -0.165598 18 O pz 453 -0.109356 17 O py 133 -0.108582 5 C pz 457 -0.101853 17 O py 481 0.101710 18 O px Vector 56 Occ=2.000000D+00 E=-1.982480D-01 MO Center= -1.1D+00, -2.7D+00, -4.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.282937 1 O pz 67 -0.263373 3 O pz 13 0.259641 1 O pz 71 -0.243559 3 O pz 5 0.194868 1 O pz 63 -0.181074 3 O pz 65 0.123541 3 O px 69 0.112096 3 O px 43 0.104975 2 N s 61 0.085788 3 O px Vector 57 Occ=2.000000D+00 E=-1.946334D-01 MO Center= 2.6D+00, -2.0D-01, 9.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 0.263126 12 N s 338 0.249149 13 O pz 365 0.234504 14 O px 342 0.228547 13 O pz 369 0.218217 14 O px 257 -0.212050 10 C px 367 -0.188578 14 O pz 371 -0.174819 14 O pz 334 0.172012 13 O pz 361 0.163956 14 O px Vector 58 Occ=2.000000D+00 E=-1.924177D-01 MO Center= 2.0D+00, 2.3D-01, 8.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 367 0.221982 14 O pz 371 0.202946 14 O pz 336 0.184522 13 O px 252 0.169715 10 C s 430 -0.169849 16 N s 340 0.161336 13 O px 363 0.153835 14 O pz 365 0.150988 14 O px 482 -0.148772 18 O py 486 -0.141371 18 O py Vector 59 Occ=2.000000D+00 E=-1.826101D-01 MO Center= -6.4D-01, 1.7D+00, 1.8D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.283606 18 O py 486 0.269218 18 O py 452 0.224397 17 O px 456 0.207907 17 O px 478 0.197253 18 O py 488 -0.170121 18 O s 448 0.155928 17 O px 132 -0.149569 5 C py 431 -0.141133 16 N px 459 0.108381 17 O s Vector 60 Occ=2.000000D+00 E=-1.785010D-01 MO Center= -1.2D+00, -2.8D+00, -4.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.301707 3 O py 70 0.288780 3 O py 7 -0.266337 1 O px 11 -0.241493 1 O px 62 0.209591 3 O py 72 0.193787 3 O s 3 -0.186774 1 O px 44 0.181512 2 N px 14 -0.144354 1 O s 12 -0.124775 1 O py Vector 61 Occ=2.000000D+00 E=-1.701617D-01 MO Center= 2.2D+00, 5.4D-01, 8.2D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.211928 13 O px 340 0.207478 13 O px 337 -0.203374 13 O py 365 -0.200892 14 O px 369 -0.199628 14 O px 341 -0.174286 13 O py 366 -0.160259 14 O py 316 0.145272 12 N py 332 0.145194 13 O px 333 -0.143475 13 O py Vector 62 Occ=2.000000D+00 E=-1.574923D-01 MO Center= -2.8D-01, 6.8D-01, 1.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.198235 8 C pz 396 -0.188279 15 O pz 400 -0.183578 15 O pz 197 0.163268 8 C pz 201 0.141452 8 C pz 189 0.130034 8 C pz 96 -0.128812 4 C pz 392 -0.129006 15 O pz 222 0.122914 9 C pz 483 -0.119595 18 O pz Vector 63 Occ=2.000000D+00 E=-1.052692D-01 MO Center= 4.9D-02, -5.6D-02, 2.6D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 255 0.209270 10 C pz 251 0.206629 10 C pz 100 -0.173379 4 C pz 96 -0.170717 4 C pz 197 -0.164830 8 C pz 193 -0.156767 8 C pz 247 0.135497 10 C pz 92 -0.111731 4 C pz 259 0.110991 10 C pz 338 -0.108868 13 O pz Vector 64 Occ=0.000000D+00 E= 8.983553D-03 MO Center= -5.3D-01, -9.7D-01, -1.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.237068 2 N pz 288 -0.227686 11 C pz 507 0.216591 19 H s 38 0.211371 2 N pz 284 -0.205715 11 C pz 43 0.202638 2 N s 71 -0.181525 3 O pz 280 -0.175129 11 C pz 226 0.167921 9 C pz 13 -0.166993 1 O pz Vector 65 Occ=0.000000D+00 E= 1.903069D-02 MO Center= 9.8D-01, 5.4D-01, 4.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 313 0.250991 12 N pz 309 0.221262 12 N pz 126 0.206957 5 C s 149 -0.202997 6 H s 429 0.201569 16 N pz 133 0.191244 5 C pz 199 0.185287 8 C px 342 -0.185006 13 O pz 425 0.177644 16 N pz 131 -0.174926 5 C px Vector 66 Occ=0.000000D+00 E= 7.304840D-02 MO Center= 1.9D-01, -1.0D-01, -2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.453396 7 C s 130 -1.066835 5 C s 133 0.755591 5 C pz 527 -0.748498 21 H s 507 -0.711136 19 H s 172 0.394163 7 C pz 259 -0.373775 10 C pz 165 0.366868 7 C s 149 0.328957 6 H s 103 -0.322159 4 C py Vector 67 Occ=0.000000D+00 E= 8.934898D-02 MO Center= -5.3D-01, 1.8D-02, -2.3D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.027285 7 C s 133 4.427161 5 C pz 130 -3.931719 5 C s 517 -2.401419 20 H s 102 1.966295 4 C px 172 1.858920 7 C pz 199 1.837528 8 C px 131 -1.770009 5 C px 430 1.557955 16 N s 43 1.474353 2 N s Vector 68 Occ=0.000000D+00 E= 1.075839D-01 MO Center= -5.4D-01, 9.8D-01, -1.2D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.557224 7 C s 130 -4.479331 5 C s 149 2.813874 6 H s 133 2.513412 5 C pz 314 -2.431325 12 N s 200 2.378743 8 C py 131 2.280941 5 C px 229 -2.156790 9 C py 547 2.061195 23 H s 172 1.836091 7 C pz Vector 69 Occ=0.000000D+00 E= 1.131525D-01 MO Center= 5.2D-01, -4.2D-01, 7.1D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.536031 22 H s 287 5.038667 11 C py 229 3.170039 9 C py 103 -3.152618 4 C py 169 2.380985 7 C s 547 -2.312248 23 H s 43 -2.297508 2 N s 286 -2.304594 11 C px 132 2.094321 5 C py 527 -2.085636 21 H s Vector 70 Occ=0.000000D+00 E= 1.143338D-01 MO Center= -1.5D+00, -9.4D-02, -1.3D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.493037 6 H s 131 3.209547 5 C px 517 -2.561735 20 H s 130 -1.986938 5 C s 430 1.935859 16 N s 537 -1.860896 22 H s 527 1.578088 21 H s 286 1.471637 11 C px 507 1.471924 19 H s 256 -1.388153 10 C s Vector 71 Occ=0.000000D+00 E= 1.286451D-01 MO Center= -4.7D-01, -3.8D-01, -8.2D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 1.292927 16 N s 104 1.167063 4 C pz 130 -1.134015 5 C s 169 1.121895 7 C s 199 0.873997 8 C px 314 0.863273 12 N s 517 -0.771944 20 H s 288 -0.728292 11 C pz 286 0.701612 11 C px 527 0.667230 21 H s Vector 72 Occ=0.000000D+00 E= 1.332472D-01 MO Center= -1.3D+00, 3.9D-01, -2.0D+00, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 5.208935 19 H s 527 -2.734811 21 H s 547 2.304847 23 H s 169 -2.174708 7 C s 149 -2.162318 6 H s 131 -1.922442 5 C px 171 1.923536 7 C py 517 -1.905180 20 H s 229 -1.523374 9 C py 200 -1.300645 8 C py Vector 73 Occ=0.000000D+00 E= 1.341492D-01 MO Center= -1.2D-01, -5.0D-01, -9.6D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.133030 22 H s 527 4.361304 21 H s 131 -4.310991 5 C px 517 -4.061519 20 H s 149 -3.283423 6 H s 287 2.650500 11 C py 170 2.378483 7 C px 286 -2.260283 11 C px 43 1.945561 2 N s 430 1.889820 16 N s Vector 74 Occ=0.000000D+00 E= 1.510763D-01 MO Center= 7.3D-01, -3.3D-01, 4.4D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 9.173982 10 C px 169 8.080993 7 C s 199 6.698188 8 C px 102 6.622956 4 C px 430 6.270039 16 N s 43 6.124490 2 N s 314 -5.961138 12 N s 130 -4.977825 5 C s 103 4.281460 4 C py 133 3.448921 5 C pz Vector 75 Occ=0.000000D+00 E= 1.564380D-01 MO Center= -7.9D-01, 3.5D-01, 9.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -8.146584 7 C s 130 7.657448 5 C s 430 -7.267458 16 N s 43 -6.662000 2 N s 102 -4.508708 4 C px 133 -4.364865 5 C pz 199 -4.297476 8 C px 256 3.716531 10 C s 101 3.522984 4 C s 198 3.137141 8 C s Vector 76 Occ=0.000000D+00 E= 1.619517D-01 MO Center= -5.1D-01, 4.2D-02, -2.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.388540 7 C s 133 12.482205 5 C pz 130 -11.143095 5 C s 172 8.019877 7 C pz 102 5.924209 4 C px 199 5.839669 8 C px 131 -5.560366 5 C px 149 -5.036894 6 H s 430 4.325762 16 N s 517 -4.241195 20 H s Vector 77 Occ=0.000000D+00 E= 1.709381D-01 MO Center= -3.1D-01, -1.1D-02, -8.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 4.859377 5 C py 171 -3.531486 7 C py 314 -2.906004 12 N s 229 -2.381208 9 C py 527 2.262980 21 H s 257 2.197397 10 C px 14 1.951710 1 O s 45 1.836045 2 N py 401 1.841407 15 O s 432 1.843294 16 N py Vector 78 Occ=0.000000D+00 E= 1.727882D-01 MO Center= -6.4D-01, -6.0D-02, -2.3D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.554095 8 C py 103 6.806936 4 C py 430 -6.578228 16 N s 43 5.490856 2 N s 527 -4.474196 21 H s 132 -4.199717 5 C py 507 4.003676 19 H s 199 -3.575735 8 C px 537 3.569486 22 H s 171 3.277228 7 C py Vector 79 Occ=0.000000D+00 E= 1.856071D-01 MO Center= 8.7D-02, -7.5D-02, -3.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.200889 7 C s 133 4.246930 5 C pz 130 -3.295612 5 C s 229 -3.254016 9 C py 200 2.838293 8 C py 259 -2.352444 10 C pz 102 1.967829 4 C px 507 -1.951224 19 H s 288 1.922270 11 C pz 537 -1.846771 22 H s Vector 80 Occ=0.000000D+00 E= 1.882493D-01 MO Center= 7.2D-01, 3.8D-02, 1.0D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.496929 7 C s 130 -7.425479 5 C s 133 5.247569 5 C pz 430 4.522833 16 N s 199 4.452118 8 C px 256 -3.747497 10 C s 101 -3.446919 4 C s 102 3.371687 4 C px 198 -3.327285 8 C s 285 -3.245574 11 C s Vector 81 Occ=0.000000D+00 E= 2.010834D-01 MO Center= 4.1D-01, 6.9D-01, 3.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.761574 12 N s 132 5.443593 5 C py 229 4.937774 9 C py 257 -4.692308 10 C px 287 3.965016 11 C py 343 -3.561375 13 O s 103 -3.417735 4 C py 228 3.328885 9 C px 537 3.164447 22 H s 199 -2.713495 8 C px Vector 82 Occ=0.000000D+00 E= 2.030302D-01 MO Center= 5.0D-02, -1.2D-01, 4.0D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.778009 2 N s 169 -6.363156 7 C s 103 3.781486 4 C py 14 -3.001527 1 O s 230 2.933486 9 C pz 287 -2.694537 11 C py 517 2.578716 20 H s 72 -2.460495 3 O s 102 2.404215 4 C px 258 2.317705 10 C py Vector 83 Occ=0.000000D+00 E= 2.074039D-01 MO Center= -4.5D-01, -2.6D-01, -3.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.687464 7 C s 132 -3.450125 5 C py 43 3.109659 2 N s 430 -3.116190 16 N s 527 -2.806405 21 H s 200 2.685068 8 C py 14 -2.553990 1 O s 259 -2.431302 10 C pz 287 -2.438509 11 C py 171 2.348964 7 C py Vector 84 Occ=0.000000D+00 E= 2.088195D-01 MO Center= -1.7D-01, -2.1D-01, -6.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.351567 7 C s 314 7.870494 12 N s 133 6.197737 5 C pz 257 -5.465978 10 C px 131 -4.707613 5 C px 130 -4.322292 5 C s 43 3.296882 2 N s 517 -3.049145 20 H s 372 -2.648599 14 O s 149 -2.561119 6 H s Vector 85 Occ=0.000000D+00 E= 2.176006D-01 MO Center= -5.7D-03, -6.6D-01, -3.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.744343 7 C s 130 -7.120147 5 C s 199 5.465746 8 C px 287 5.188919 11 C py 537 4.746824 22 H s 430 4.225333 16 N s 133 4.001028 5 C pz 257 4.009109 10 C px 149 3.878353 6 H s 517 -3.335647 20 H s Vector 86 Occ=0.000000D+00 E= 2.208090D-01 MO Center= -8.6D-01, -6.1D-01, -4.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 4.435425 11 C px 131 4.376724 5 C px 287 -4.069215 11 C py 149 3.808161 6 H s 430 -3.636612 16 N s 201 3.590659 8 C pz 537 -3.135289 22 H s 132 -2.997808 5 C py 103 2.788630 4 C py 133 -2.800479 5 C pz Vector 87 Occ=0.000000D+00 E= 2.252563D-01 MO Center= -6.8D-01, 5.3D-01, -5.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.799387 7 C s 130 -11.165009 5 C s 131 5.781894 5 C px 172 5.753408 7 C pz 133 4.703342 5 C pz 201 4.201715 8 C pz 198 -4.162234 8 C s 101 -4.056937 4 C s 227 -3.753069 9 C s 102 3.587804 4 C px Vector 88 Occ=0.000000D+00 E= 2.288529D-01 MO Center= -7.8D-02, -4.9D-01, -4.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 6.108734 22 H s 287 5.896144 11 C py 286 -5.300758 11 C px 43 -5.143462 2 N s 131 -4.184546 5 C px 149 -3.868208 6 H s 103 -3.649829 4 C py 257 3.219121 10 C px 430 -3.231529 16 N s 507 3.045854 19 H s Vector 89 Occ=0.000000D+00 E= 2.353575D-01 MO Center= 1.3D-01, -4.2D-01, 3.2D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 8.935218 12 N s 169 -7.211457 7 C s 229 6.364705 9 C py 259 -6.341073 10 C pz 102 -5.390952 4 C px 257 -4.832849 10 C px 200 -4.195285 8 C py 430 4.109000 16 N s 372 -3.968504 14 O s 133 -3.553380 5 C pz Vector 90 Occ=0.000000D+00 E= 2.433571D-01 MO Center= 6.1D-01, -1.4D-01, 7.2D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.381341 7 C s 200 7.171945 8 C py 201 -6.624376 8 C pz 133 5.518536 5 C pz 230 5.241350 9 C pz 314 -4.174551 12 N s 229 -4.056027 9 C py 372 3.636430 14 O s 258 3.388772 10 C py 130 -3.003474 5 C s Vector 91 Occ=0.000000D+00 E= 2.449170D-01 MO Center= -5.0D-01, 5.7D-01, -1.0D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.299608 7 C s 430 -6.591196 16 N s 130 -6.442354 5 C s 133 5.687342 5 C pz 131 5.560638 5 C px 200 5.465450 8 C py 517 5.270846 20 H s 507 -5.130213 19 H s 488 5.023656 18 O s 172 4.305347 7 C pz Vector 92 Occ=0.000000D+00 E= 2.473063D-01 MO Center= 3.9D-01, 3.8D-01, -2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.857226 2 N s 131 -5.646612 5 C px 314 5.066276 12 N s 102 4.951467 4 C px 430 4.745288 16 N s 229 -4.477440 9 C py 103 4.200977 4 C py 170 3.840175 7 C px 287 -3.829997 11 C py 517 -3.665303 20 H s Vector 93 Occ=0.000000D+00 E= 2.517353D-01 MO Center= -8.2D-01, -3.1D-01, -1.2D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.292964 7 C s 527 7.132038 21 H s 130 -6.663644 5 C s 14 -5.432190 1 O s 133 5.370570 5 C pz 72 4.927568 3 O s 43 4.766643 2 N s 44 4.761764 2 N px 170 4.754886 7 C px 171 -4.736464 7 C py Vector 94 Occ=0.000000D+00 E= 2.540826D-01 MO Center= 2.2D-01, 7.4D-01, -1.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 11.742723 16 N s 316 7.576729 12 N py 229 7.416738 9 C py 200 -7.177094 8 C py 258 -6.788531 10 C py 343 -6.527036 13 O s 287 5.966965 11 C py 199 5.728392 8 C px 372 5.489183 14 O s 459 -5.283166 17 O s Vector 95 Occ=0.000000D+00 E= 2.559430D-01 MO Center= -2.8D-01, -3.2D-01, 8.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.166909 7 C s 133 10.236592 5 C pz 257 9.667703 10 C px 199 7.699517 8 C px 288 5.907009 11 C pz 130 -5.466512 5 C s 149 5.487645 6 H s 104 -5.386505 4 C pz 228 -5.307188 9 C px 102 5.224860 4 C px Vector 96 Occ=0.000000D+00 E= 2.610806D-01 MO Center= 5.2D-01, -3.4D-01, -1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -8.247849 12 N s 169 8.074207 7 C s 228 5.393731 9 C px 537 5.327100 22 H s 488 5.083836 18 O s 199 -4.813924 8 C px 431 4.412013 16 N px 133 4.364752 5 C pz 200 4.274615 8 C py 287 4.186217 11 C py Vector 97 Occ=0.000000D+00 E= 2.629630D-01 MO Center= -4.5D-02, 2.4D-01, -4.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -11.433925 12 N s 257 11.052132 10 C px 228 -9.535312 9 C px 131 -9.076168 5 C px 169 -6.926296 7 C s 133 -6.338680 5 C pz 459 6.354923 17 O s 286 -6.199711 11 C px 102 5.595959 4 C px 72 -5.247131 3 O s Vector 98 Occ=0.000000D+00 E= 2.716845D-01 MO Center= -5.1D-01, -7.0D-02, -3.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.797226 7 C s 130 -11.021399 5 C s 172 7.218067 7 C pz 133 6.902210 5 C pz 103 -6.371627 4 C py 287 4.922263 11 C py 286 4.783719 11 C px 314 -4.288824 12 N s 200 -4.232439 8 C py 430 4.199464 16 N s Vector 99 Occ=0.000000D+00 E= 2.811387D-01 MO Center= -6.1D-01, 4.2D-01, -9.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 19.278192 16 N s 200 -11.646604 8 C py 199 9.120185 8 C px 103 -8.232450 4 C py 43 -7.428537 2 N s 169 7.018633 7 C s 459 -5.364272 17 O s 130 -4.879833 5 C s 132 4.118444 5 C py 14 3.832731 1 O s Vector 100 Occ=0.000000D+00 E= 2.844205D-01 MO Center= -4.5D-01, 5.7D-02, -5.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.849474 7 C s 43 -7.385629 2 N s 316 -5.988053 12 N py 131 -5.848972 5 C px 132 -5.250185 5 C py 149 -5.193680 6 H s 200 5.159641 8 C py 343 4.989239 13 O s 430 -4.477146 16 N s 507 4.415898 19 H s Vector 101 Occ=0.000000D+00 E= 2.861493D-01 MO Center= -6.5D-01, -2.3D-01, -4.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 44.891993 7 C s 130 -22.689467 5 C s 133 21.996885 5 C pz 43 20.677584 2 N s 430 16.495056 16 N s 172 11.481820 7 C pz 199 10.910129 8 C px 102 10.839024 4 C px 256 -9.547636 10 C s 101 -9.245519 4 C s Vector 102 Occ=0.000000D+00 E= 2.937770D-01 MO Center= -7.8D-01, -9.0D-01, -5.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.880415 2 N s 169 -10.112012 7 C s 314 9.852481 12 N s 103 8.626403 4 C py 133 -8.226028 5 C pz 459 5.818244 17 O s 132 -5.661695 5 C py 432 -5.601566 16 N py 200 5.550753 8 C py 257 -4.942205 10 C px Vector 103 Occ=0.000000D+00 E= 2.946565D-01 MO Center= -4.8D-01, -4.4D-02, -6.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.721406 2 N s 103 10.151012 4 C py 14 -5.876762 1 O s 104 4.422027 4 C pz 45 -4.206406 2 N py 133 -4.181446 5 C pz 132 -4.034309 5 C py 430 -3.837388 16 N s 286 3.684603 11 C px 527 3.555117 21 H s Vector 104 Occ=0.000000D+00 E= 2.973730D-01 MO Center= 8.7D-01, -1.0D-01, 2.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -20.019537 12 N s 257 19.502603 10 C px 43 15.651234 2 N s 102 12.490514 4 C px 103 10.384591 4 C py 169 8.249552 7 C s 343 7.971227 13 O s 104 7.867382 4 C pz 259 7.591006 10 C pz 286 -7.429713 11 C px Vector 105 Occ=0.000000D+00 E= 3.001775D-01 MO Center= -2.5D-01, -6.5D-02, -4.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 12.073572 10 C px 430 10.901799 16 N s 199 8.832954 8 C px 314 -8.591603 12 N s 102 7.878440 4 C px 286 -7.815780 11 C px 133 7.612055 5 C pz 169 5.865754 7 C s 229 5.643544 9 C py 488 -4.973637 18 O s Vector 106 Occ=0.000000D+00 E= 3.040068D-01 MO Center= -3.5D-01, -7.5D-01, -4.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.344985 7 C s 133 15.978513 5 C pz 130 -11.293951 5 C s 44 -9.712191 2 N px 314 9.575225 12 N s 102 9.112007 4 C px 72 -8.386942 3 O s 200 7.077249 8 C py 14 6.847369 1 O s 430 -5.896805 16 N s Vector 107 Occ=0.000000D+00 E= 3.127054D-01 MO Center= 5.6D-01, 6.0D-02, 4.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 14.340151 12 N s 430 -13.088084 16 N s 257 -11.304488 10 C px 43 -10.379518 2 N s 200 10.301131 8 C py 199 -6.629089 8 C px 103 -6.444287 4 C py 229 -4.768897 9 C py 259 -4.745748 10 C pz 252 -4.326976 10 C s Vector 108 Occ=0.000000D+00 E= 3.165668D-01 MO Center= -5.5D-01, -2.3D-01, 1.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.737627 2 N s 286 -9.806539 11 C px 102 9.443365 4 C px 431 8.441574 16 N px 72 -8.144798 3 O s 488 7.862026 18 O s 316 -7.703870 12 N py 44 -7.305183 2 N px 132 7.062000 5 C py 430 -6.752840 16 N s Vector 109 Occ=0.000000D+00 E= 3.235606D-01 MO Center= 4.3D-02, -4.1D-01, -3.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.347055 16 N s 169 16.683338 7 C s 130 -9.329330 5 C s 199 8.762553 8 C px 200 -7.866020 8 C py 102 7.108494 4 C px 131 -6.853343 5 C px 133 6.857528 5 C pz 103 -5.378749 4 C py 172 4.587472 7 C pz Vector 110 Occ=0.000000D+00 E= 3.288751D-01 MO Center= -4.9D-01, 1.2D-01, -3.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 11.198891 5 C py 200 -9.153544 8 C py 430 7.927169 16 N s 459 -6.862132 17 O s 103 -6.305927 4 C py 43 -5.770192 2 N s 14 4.832282 1 O s 432 4.383635 16 N py 171 -4.263170 7 C py 431 4.147713 16 N px Vector 111 Occ=0.000000D+00 E= 3.324345D-01 MO Center= -3.6D-02, -2.0D-01, 2.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.706367 7 C s 43 15.457870 2 N s 130 -11.196157 5 C s 133 9.383159 5 C pz 199 6.362716 8 C px 172 5.587115 7 C pz 102 5.355033 4 C px 256 -4.818401 10 C s 101 -4.793866 4 C s 228 -4.537639 9 C px Vector 112 Occ=0.000000D+00 E= 3.375836D-01 MO Center= 1.6D-01, 4.7D-01, -2.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.575293 7 C s 430 15.623745 16 N s 130 -12.138675 5 C s 199 11.683107 8 C px 133 10.574530 5 C pz 229 6.952945 9 C py 258 -6.730061 10 C py 172 6.613013 7 C pz 200 -6.169486 8 C py 256 -6.156863 10 C s Vector 113 Occ=0.000000D+00 E= 3.452084D-01 MO Center= -1.2D-01, 9.1D-02, 4.2D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.309033 16 N s 104 -4.331823 4 C pz 133 4.258171 5 C pz 194 -3.603606 8 C s 102 -3.559910 4 C px 201 -3.542016 8 C pz 169 3.387123 7 C s 314 3.290801 12 N s 200 -3.258769 8 C py 103 -3.022113 4 C py Vector 114 Occ=0.000000D+00 E= 3.544298D-01 MO Center= 4.0D-01, 4.6D-01, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.204877 7 C s 133 12.643033 5 C pz 228 10.249185 9 C px 130 -8.968443 5 C s 257 -8.583880 10 C px 43 7.659842 2 N s 316 -7.022770 12 N py 372 -5.576536 14 O s 200 5.110578 8 C py 431 5.098427 16 N px Vector 115 Occ=0.000000D+00 E= 3.555464D-01 MO Center= 3.4D-01, 2.7D-01, 3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 9.325057 16 N s 314 8.646382 12 N s 132 -7.693570 5 C py 488 -6.895450 18 O s 43 -5.596843 2 N s 229 5.466456 9 C py 431 -5.483833 16 N px 432 -4.078962 16 N py 199 3.894499 8 C px 537 3.724421 22 H s Vector 116 Occ=0.000000D+00 E= 3.558945D-01 MO Center= 4.6D-01, -1.5D-01, 5.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.348396 2 N s 316 5.479433 12 N py 430 4.286379 16 N s 104 4.207416 4 C pz 133 -4.003617 5 C pz 372 3.995912 14 O s 258 -3.571851 10 C py 103 3.478634 4 C py 343 -3.174647 13 O s 286 3.021652 11 C px Vector 117 Occ=0.000000D+00 E= 3.659942D-01 MO Center= -3.8D-01, -5.0D-02, -9.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.959405 16 N s 169 8.285359 7 C s 200 -7.633765 8 C py 132 -6.675604 5 C py 201 6.384987 8 C pz 199 6.102646 8 C px 171 5.936895 7 C py 130 -5.845151 5 C s 229 5.869199 9 C py 287 5.797387 11 C py Vector 118 Occ=0.000000D+00 E= 3.701240D-01 MO Center= -4.9D-02, -2.1D-01, 3.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 9.059676 5 C py 257 -8.593475 10 C px 287 8.223131 11 C py 430 -7.444335 16 N s 199 -7.066396 8 C px 431 7.088004 16 N px 169 -6.858020 7 C s 43 6.523895 2 N s 488 6.367538 18 O s 228 5.509344 9 C px Vector 119 Occ=0.000000D+00 E= 3.758631D-01 MO Center= -7.2D-01, -2.3D-01, -1.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.692241 2 N s 103 8.829423 4 C py 130 -8.683736 5 C s 430 7.866616 16 N s 169 7.208159 7 C s 102 6.437932 4 C px 229 -6.410008 9 C py 258 5.599670 10 C py 132 -5.470421 5 C py 101 -5.129177 4 C s Vector 120 Occ=0.000000D+00 E= 3.766892D-01 MO Center= 3.3D-02, -2.8D-01, 3.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.754102 2 N s 314 10.217672 12 N s 44 -9.090882 2 N px 102 9.081792 4 C px 132 8.858375 5 C py 72 -7.816767 3 O s 200 -6.471554 8 C py 287 -5.936499 11 C py 286 -5.233617 11 C px 256 -4.716918 10 C s Vector 121 Occ=0.000000D+00 E= 3.815448D-01 MO Center= 5.1D-02, -3.0D-02, -5.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.849673 7 C s 430 -4.570006 16 N s 286 -4.316436 11 C px 172 3.956664 7 C pz 130 -3.669835 5 C s 102 3.503668 4 C px 317 -3.434962 12 N pz 259 3.398427 10 C pz 516 -3.405918 20 H s 223 3.119942 9 C s Vector 122 Occ=0.000000D+00 E= 3.893683D-01 MO Center= 3.0D-01, -2.8D-01, 2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -6.786275 16 N s 130 6.715117 5 C s 314 -6.507382 12 N s 132 -6.268619 5 C py 169 -5.641012 7 C s 287 -5.395157 11 C py 44 5.115276 2 N px 256 4.969016 10 C s 104 -4.784004 4 C pz 200 4.797593 8 C py Vector 123 Occ=0.000000D+00 E= 3.925126D-01 MO Center= -6.2D-01, -2.0D-01, -3.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.050568 7 C s 131 -8.133635 5 C px 133 5.102707 5 C pz 149 -4.712058 6 H s 132 -3.663430 5 C py 200 3.429699 8 C py 130 -3.115948 5 C s 148 -3.113822 6 H s 165 3.042248 7 C s 102 2.923251 4 C px Vector 124 Occ=0.000000D+00 E= 3.993066D-01 MO Center= 2.1D-01, -3.5D-02, 2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.372637 7 C s 131 5.726035 5 C px 130 -5.543104 5 C s 287 4.656188 11 C py 257 4.503324 10 C px 285 -3.994007 11 C s 537 4.007522 22 H s 133 3.854605 5 C pz 149 3.173788 6 H s 230 -3.121878 9 C pz Vector 125 Occ=0.000000D+00 E= 4.062636D-01 MO Center= 9.5D-02, 1.5D-01, 3.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 9.053249 5 C py 229 8.301657 9 C py 316 7.382059 12 N py 287 6.907643 11 C py 200 -6.386654 8 C py 258 -5.863103 10 C py 43 5.120471 2 N s 103 -4.839192 4 C py 343 -4.789819 13 O s 372 4.760102 14 O s Vector 126 Occ=0.000000D+00 E= 4.079571D-01 MO Center= 7.5D-01, 5.1D-01, 4.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.543404 7 C s 133 9.203235 5 C pz 130 -7.831463 5 C s 259 -7.269816 10 C pz 102 6.368989 4 C px 229 -6.143708 9 C py 44 -5.781921 2 N px 200 5.697916 8 C py 230 5.526588 9 C pz 131 -4.739697 5 C px Vector 127 Occ=0.000000D+00 E= 4.106336D-01 MO Center= -4.3D-01, 3.2D-01, -2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -4.593032 7 C s 131 4.472893 5 C px 14 -3.609495 1 O s 171 -3.621725 7 C py 488 -3.553367 18 O s 201 -3.518189 8 C pz 72 3.479150 3 O s 314 3.259070 12 N s 44 3.211507 2 N px 102 -3.195584 4 C px Vector 128 Occ=0.000000D+00 E= 4.125332D-01 MO Center= -1.3D-01, -2.4D-01, -3.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.660767 7 C s 286 9.819447 11 C px 199 6.214284 8 C px 431 -6.035975 16 N px 130 -5.683589 5 C s 102 -4.872665 4 C px 104 4.051517 4 C pz 43 3.969731 2 N s 257 -3.943411 10 C px 537 -3.946525 22 H s Vector 129 Occ=0.000000D+00 E= 4.160501D-01 MO Center= -4.0D-02, 1.0D+00, 4.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 9.790452 8 C px 131 -8.720415 5 C px 228 -8.483688 9 C px 286 -8.410532 11 C px 257 8.302811 10 C px 102 7.880986 4 C px 169 -6.785421 7 C s 431 -6.328280 16 N px 488 -6.097736 18 O s 104 5.285837 4 C pz Vector 130 Occ=0.000000D+00 E= 4.206183D-01 MO Center= -4.7D-01, -1.9D-01, -2.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 25.154352 7 C s 130 -11.580878 5 C s 286 7.966592 11 C px 131 7.819297 5 C px 430 7.626204 16 N s 172 7.165735 7 C pz 101 -5.478736 4 C s 256 -5.201335 10 C s 259 -4.928946 10 C pz 201 4.844916 8 C pz Vector 131 Occ=0.000000D+00 E= 4.317837D-01 MO Center= -4.8D-01, 1.2D+00, 1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 11.448415 5 C pz 169 11.211818 7 C s 199 10.990091 8 C px 201 -9.593973 8 C pz 102 9.232516 4 C px 228 -8.192510 9 C px 257 8.030108 10 C px 286 -6.690085 11 C px 130 -6.525554 5 C s 230 6.182651 9 C pz Vector 132 Occ=0.000000D+00 E= 4.334735D-01 MO Center= -1.6D-01, 2.3D-01, -3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.138414 7 C s 132 7.597584 5 C py 433 4.976438 16 N pz 432 4.667257 16 N py 228 4.617876 9 C px 43 4.434369 2 N s 431 4.210792 16 N px 229 -4.066938 9 C py 517 -4.065109 20 H s 316 -3.886041 12 N py Vector 133 Occ=0.000000D+00 E= 4.371914D-01 MO Center= 7.6D-01, 2.2D-01, 4.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 14.891665 8 C py 132 -10.181881 5 C py 169 10.075020 7 C s 432 -8.932202 16 N py 228 8.489536 9 C px 103 7.746012 4 C py 257 -7.569499 10 C px 199 -7.400554 8 C px 316 -7.179147 12 N py 104 5.673903 4 C pz Vector 134 Occ=0.000000D+00 E= 4.375629D-01 MO Center= 3.7D-01, -1.4D-01, 2.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 6.540656 4 C pz 229 6.362415 9 C py 102 5.999512 4 C px 169 5.666558 7 C s 44 -5.586636 2 N px 46 -5.170574 2 N pz 286 -5.098907 11 C px 258 -4.965533 10 C py 316 4.883090 12 N py 343 -4.152761 13 O s Vector 135 Occ=0.000000D+00 E= 4.397441D-01 MO Center= -1.7D-02, -1.1D-01, -2.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.461207 7 C s 102 13.023334 4 C px 130 -12.794919 5 C s 199 11.460055 8 C px 259 10.250416 10 C pz 230 -9.760154 9 C pz 44 -9.232146 2 N px 257 9.092543 10 C px 430 8.493875 16 N s 201 8.389356 8 C pz Vector 136 Occ=0.000000D+00 E= 4.425247D-01 MO Center= -4.2D-01, 1.1D+00, 7.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 9.357676 23 H s 257 8.079436 10 C px 286 -7.133654 11 C px 401 -6.109463 15 O s 199 5.992822 8 C px 228 -5.950073 9 C px 102 5.881701 4 C px 131 -5.602978 5 C px 229 5.114328 9 C py 316 -4.193463 12 N py Vector 137 Occ=0.000000D+00 E= 4.462481D-01 MO Center= 3.7D-01, -2.6D-01, 2.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.816104 10 C px 287 -7.719853 11 C py 315 -6.592812 12 N px 103 6.257872 4 C py 200 -5.109281 8 C py 314 4.664441 12 N s 401 4.509532 15 O s 169 -4.323284 7 C s 228 -4.246128 9 C px 537 -3.580720 22 H s Vector 138 Occ=0.000000D+00 E= 4.514302D-01 MO Center= 8.2D-01, -6.0D-02, 1.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.455246 7 C s 286 10.373680 11 C px 130 -9.712936 5 C s 257 -8.585798 10 C px 287 8.185670 11 C py 133 7.838979 5 C pz 316 7.550363 12 N py 103 -7.022716 4 C py 43 6.970644 2 N s 132 6.383839 5 C py Vector 139 Occ=0.000000D+00 E= 4.571439D-01 MO Center= -2.4D-02, -9.3D-01, -6.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 8.872174 2 N py 103 -8.678204 4 C py 169 -8.269807 7 C s 132 7.720739 5 C py 287 7.523731 11 C py 14 6.072475 1 O s 315 -5.380670 12 N px 430 -4.862017 16 N s 258 -4.414228 10 C py 252 -3.754695 10 C s Vector 140 Occ=0.000000D+00 E= 4.608238D-01 MO Center= 2.3D-01, -2.9D-01, 8.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 8.131844 15 O s 258 -7.148414 10 C py 200 -6.160643 8 C py 229 5.961695 9 C py 431 -3.949965 16 N px 546 -3.943182 23 H s 132 3.628020 5 C py 287 3.629040 11 C py 516 -3.466840 20 H s 228 -3.310177 9 C px Vector 141 Occ=0.000000D+00 E= 4.649265D-01 MO Center= -9.2D-02, 4.2D-02, 2.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 16.512183 5 C py 200 -7.051562 8 C py 432 6.949690 16 N py 104 6.806696 4 C pz 316 -6.021240 12 N py 228 5.897981 9 C px 46 -5.743040 2 N pz 45 5.254275 2 N py 288 -5.104413 11 C pz 286 -4.991946 11 C px Vector 142 Occ=0.000000D+00 E= 4.708892D-01 MO Center= 3.8D-01, -6.2D-01, 5.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -8.076669 4 C s 102 -7.943016 4 C px 44 7.843037 2 N px 401 7.259983 15 O s 257 -6.053470 10 C px 286 6.002820 11 C px 315 5.943294 12 N px 343 -5.855968 13 O s 72 5.581789 3 O s 546 -5.547089 23 H s Vector 143 Occ=0.000000D+00 E= 4.762418D-01 MO Center= -3.4D-01, -3.1D-01, -3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.193637 7 C s 43 10.719140 2 N s 430 10.645566 16 N s 130 -10.420519 5 C s 14 -8.619150 1 O s 228 8.155831 9 C px 44 7.573659 2 N px 133 7.436330 5 C pz 287 7.266989 11 C py 257 -6.742857 10 C px Vector 144 Occ=0.000000D+00 E= 4.841173D-01 MO Center= 2.2D-01, 9.7D-01, 1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 11.116378 8 C py 199 -9.815545 8 C px 432 -8.880251 16 N py 194 -7.945949 8 C s 316 -7.029782 12 N py 228 6.790271 9 C px 430 -6.692702 16 N s 431 6.330165 16 N px 229 -5.795547 9 C py 372 -5.761005 14 O s Vector 145 Occ=0.000000D+00 E= 4.944283D-01 MO Center= 7.4D-01, 2.2D-01, 1.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 10.674415 4 C px 286 -10.048597 11 C px 229 -9.854259 9 C py 258 9.673572 10 C py 316 -8.931178 12 N py 132 -8.465010 5 C py 287 -8.471579 11 C py 401 7.888259 15 O s 72 -6.733547 3 O s 257 6.704583 10 C px Vector 146 Occ=0.000000D+00 E= 5.001846D-01 MO Center= -5.4D-02, -9.4D-02, -8.0D-03, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.627027 7 C s 314 11.160173 12 N s 130 -10.369723 5 C s 133 8.238686 5 C pz 43 7.858357 2 N s 228 7.411027 9 C px 257 -6.764203 10 C px 430 6.522171 16 N s 372 -6.100502 14 O s 459 -6.025644 17 O s Vector 147 Occ=0.000000D+00 E= 5.063208D-01 MO Center= 1.1D-01, -8.9D-01, -1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 26.410226 2 N s 314 16.389855 12 N s 257 -12.837931 10 C px 72 -9.408934 3 O s 132 9.313176 5 C py 343 -8.186892 13 O s 229 8.139643 9 C py 315 7.594113 12 N px 287 7.397324 11 C py 14 -6.746347 1 O s Vector 148 Occ=0.000000D+00 E= 5.154509D-01 MO Center= 5.1D-01, 1.7D-01, 1.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 26.093154 12 N s 169 20.547430 7 C s 430 -11.967320 16 N s 43 -11.398248 2 N s 133 11.385598 5 C pz 130 -10.504526 5 C s 257 -10.188813 10 C px 200 10.107244 8 C py 372 -9.471508 14 O s 343 -8.941870 13 O s Vector 149 Occ=0.000000D+00 E= 5.234126D-01 MO Center= 3.9D-01, -2.1D-01, 3.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.137191 7 C s 43 -9.912371 2 N s 72 7.716338 3 O s 316 -5.969930 12 N py 430 5.364519 16 N s 199 5.251656 8 C px 372 -4.754040 14 O s 432 4.458892 16 N py 200 -4.133032 8 C py 131 -3.950618 5 C px Vector 150 Occ=0.000000D+00 E= 5.285252D-01 MO Center= -8.0D-01, -4.1D-01, -1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 -14.979253 8 C py 169 14.585644 7 C s 430 14.000043 16 N s 199 13.086112 8 C px 257 10.922614 10 C px 133 9.451708 5 C pz 287 -9.261161 11 C py 431 -8.926040 16 N px 432 8.595060 16 N py 228 -8.160096 9 C px Vector 151 Occ=0.000000D+00 E= 5.370700D-01 MO Center= -5.8D-01, 6.1D-01, -6.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.573525 16 N s 43 -14.668077 2 N s 132 -8.934885 5 C py 488 -8.713436 18 O s 14 7.493950 1 O s 459 -7.199312 17 O s 169 -5.885585 7 C s 126 5.527671 5 C s 431 -4.305580 16 N px 286 -4.116885 11 C px Vector 152 Occ=0.000000D+00 E= 5.455706D-01 MO Center= -1.7D-01, -1.9D-01, 4.8D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 23.512262 2 N s 430 -17.594094 16 N s 314 -16.355869 12 N s 169 15.584347 7 C s 103 13.454613 4 C py 257 12.411815 10 C px 372 11.734583 14 O s 102 11.636494 4 C px 401 11.258831 15 O s 14 -10.355017 1 O s Vector 153 Occ=0.000000D+00 E= 5.611504D-01 MO Center= 5.2D-01, 2.5D-01, 2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 22.042836 12 N s 169 -13.969739 7 C s 257 -13.992489 10 C px 126 12.188107 5 C s 343 -11.580113 13 O s 430 -8.737004 16 N s 133 -7.912466 5 C pz 252 -7.790059 10 C s 199 -7.507763 8 C px 102 -7.317274 4 C px Vector 154 Occ=0.000000D+00 E= 5.693262D-01 MO Center= -5.2D-01, 3.8D-01, -6.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 23.518154 16 N s 488 -15.841124 18 O s 314 11.445500 12 N s 281 -10.987059 11 C s 200 -10.415630 8 C py 229 8.194470 9 C py 169 -7.697624 7 C s 258 -7.596739 10 C py 257 -7.061306 10 C px 401 -6.554695 15 O s Vector 155 Occ=0.000000D+00 E= 5.782368D-01 MO Center= -6.5D-01, -4.7D-01, -9.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 27.257754 2 N s 72 -15.709381 3 O s 102 12.478445 4 C px 430 12.281275 16 N s 169 12.193091 7 C s 103 11.559200 4 C py 130 -10.241580 5 C s 44 -9.409369 2 N px 257 8.831823 10 C px 199 8.638540 8 C px Vector 156 Occ=0.000000D+00 E= 5.809969D-01 MO Center= 1.5D-01, -9.3D-02, -2.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 18.917160 2 N s 430 -17.586916 16 N s 488 13.001542 18 O s 103 9.795292 4 C py 200 9.338810 8 C py 199 -8.771346 8 C px 431 8.385565 16 N px 72 -8.083419 3 O s 281 -7.785073 11 C s 14 -5.546427 1 O s Vector 157 Occ=0.000000D+00 E= 5.886758D-01 MO Center= 2.7D-01, 2.2D-02, -1.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 29.909591 16 N s 169 15.253914 7 C s 459 -13.287550 17 O s 200 -13.144055 8 C py 343 12.950254 13 O s 199 12.069903 8 C px 72 10.461537 3 O s 372 -10.357435 14 O s 316 -10.052804 12 N py 14 -8.786846 1 O s Vector 158 Occ=0.000000D+00 E= 5.977092D-01 MO Center= -8.7D-01, 4.3D-02, -6.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.290108 7 C s 459 -20.145991 17 O s 133 16.078029 5 C pz 14 -13.195927 1 O s 431 12.887700 16 N px 488 12.024420 18 O s 257 -10.062552 10 C px 432 10.090622 16 N py 72 9.901822 3 O s 228 9.919385 9 C px Vector 159 Occ=0.000000D+00 E= 6.026484D-01 MO Center= -3.3D-01, -1.9D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 11.113017 12 N s 343 -8.833365 13 O s 126 -8.144781 5 C s 430 8.024578 16 N s 488 -6.963878 18 O s 257 -6.435540 10 C px 43 6.188087 2 N s 72 -6.139215 3 O s 223 -5.911349 9 C s 169 -4.590223 7 C s Vector 160 Occ=0.000000D+00 E= 6.069911D-01 MO Center= 2.6D-01, -1.6D-01, -9.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.401420 7 C s 430 16.278817 16 N s 343 13.475606 13 O s 126 13.302328 5 C s 43 11.800468 2 N s 130 -10.691629 5 C s 316 -10.173083 12 N py 488 -10.105711 18 O s 132 -9.385977 5 C py 257 9.429701 10 C px Vector 161 Occ=0.000000D+00 E= 6.142745D-01 MO Center= 1.4D-01, -1.2D-01, -4.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.944611 16 N s 316 17.687662 12 N py 343 -17.007575 13 O s 372 14.727359 14 O s 286 12.973680 11 C px 44 12.602735 2 N px 169 11.306077 7 C s 72 11.084589 3 O s 459 -9.554180 17 O s 258 -8.525683 10 C py Vector 162 Occ=0.000000D+00 E= 6.194045D-01 MO Center= 1.3D-01, -1.6D-01, -2.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 15.750105 17 O s 372 -13.571219 14 O s 132 -13.408042 5 C py 430 -12.731795 16 N s 200 11.982600 8 C py 14 -11.726347 1 O s 316 -11.184042 12 N py 314 9.426010 12 N s 281 -9.102638 11 C s 194 8.865945 8 C s Vector 163 Occ=0.000000D+00 E= 6.383420D-01 MO Center= -9.2D-02, -2.6D-02, -2.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.641857 7 C s 488 -8.907177 18 O s 43 7.864131 2 N s 430 7.167259 16 N s 257 6.802082 10 C px 199 6.222004 8 C px 431 -6.153949 16 N px 165 5.840589 7 C s 130 -5.478590 5 C s 223 5.496503 9 C s Vector 164 Occ=0.000000D+00 E= 6.401274D-01 MO Center= -7.5D-01, -1.2D+00, -5.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 20.444311 1 O s 72 -18.198853 3 O s 44 -17.831742 2 N px 45 9.193659 2 N py 132 7.660957 5 C py 286 -7.358439 11 C px 46 -7.110233 2 N pz 430 -5.534891 16 N s 102 5.473105 4 C px 223 -5.485208 9 C s Vector 165 Occ=0.000000D+00 E= 6.447974D-01 MO Center= 7.7D-02, 3.7D-01, 1.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 19.778625 17 O s 488 -19.491054 18 O s 431 -15.326656 16 N px 372 13.360426 14 O s 316 11.146028 12 N py 432 -10.626000 16 N py 132 -10.409388 5 C py 343 -10.370497 13 O s 228 -10.036962 9 C px 72 9.498377 3 O s Vector 166 Occ=0.000000D+00 E= 6.543094D-01 MO Center= 9.4D-03, -4.1D-01, -4.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.370361 7 C s 133 11.262376 5 C pz 72 -9.455249 3 O s 130 -9.222069 5 C s 44 -8.723867 2 N px 102 8.601439 4 C px 252 -8.139251 10 C s 126 7.625535 5 C s 14 7.451769 1 O s 131 -7.118771 5 C px Vector 167 Occ=0.000000D+00 E= 6.630477D-01 MO Center= -8.3D-01, -4.9D-02, -1.3D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 11.213955 17 O s 430 -9.279975 16 N s 169 8.084742 7 C s 194 7.794297 8 C s 431 -7.641153 16 N px 200 6.916546 8 C py 488 -6.394006 18 O s 252 -5.570606 10 C s 132 -5.315360 5 C py 316 5.105430 12 N py Vector 168 Occ=0.000000D+00 E= 6.665384D-01 MO Center= -1.0D+00, -5.6D-01, -5.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.434256 2 N s 97 -14.078400 4 C s 14 -9.057580 1 O s 103 8.678873 4 C py 314 -5.379629 12 N s 165 -4.947430 7 C s 93 4.544760 4 C s 488 -4.418410 18 O s 44 4.112750 2 N px 430 3.984276 16 N s Vector 169 Occ=0.000000D+00 E= 6.740590D-01 MO Center= -8.7D-01, 8.2D-01, -9.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.810243 9 C s 194 -8.776125 8 C s 459 -8.425701 17 O s 165 -8.085074 7 C s 169 -7.584085 7 C s 430 7.326706 16 N s 431 6.419506 16 N px 488 5.908211 18 O s 133 -5.386569 5 C pz 401 -5.305105 15 O s Vector 170 Occ=0.000000D+00 E= 6.771198D-01 MO Center= -5.5D-01, -4.5D-01, -1.6D+00, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.906635 7 C s 133 9.114599 5 C pz 130 -8.225190 5 C s 165 7.212568 7 C s 199 5.329724 8 C px 44 -4.789101 2 N px 314 4.596415 12 N s 430 4.230374 16 N s 132 4.139195 5 C py 102 4.030464 4 C px Vector 171 Occ=0.000000D+00 E= 6.851197D-01 MO Center= -9.8D-02, 4.5D-01, -4.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 9.075258 10 C s 314 -8.410978 12 N s 431 7.899996 16 N px 72 -7.165767 3 O s 44 -6.719541 2 N px 488 6.414598 18 O s 194 -6.268324 8 C s 316 -6.094295 12 N py 343 6.079989 13 O s 14 5.559631 1 O s Vector 172 Occ=0.000000D+00 E= 6.891550D-01 MO Center= -2.4D-01, 1.1D-01, -3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.921970 16 N s 169 10.445291 7 C s 488 -8.283384 18 O s 199 7.833024 8 C px 316 7.678834 12 N py 286 7.426182 11 C px 194 -6.738068 8 C s 130 -6.615032 5 C s 343 -6.500400 13 O s 133 6.396186 5 C pz Vector 173 Occ=0.000000D+00 E= 6.957957D-01 MO Center= -4.6D-01, 7.6D-01, -7.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.325952 7 C s 72 -9.419083 3 O s 44 -8.759314 2 N px 102 8.753734 4 C px 130 -8.694085 5 C s 223 7.399201 9 C s 431 -7.385054 16 N px 314 7.043449 12 N s 132 -6.984554 5 C py 199 6.677207 8 C px Vector 174 Occ=0.000000D+00 E= 7.114977D-01 MO Center= -1.8D-02, 7.3D-01, 1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 432 -5.705447 16 N py 126 -5.668376 5 C s 194 -5.649473 8 C s 43 5.188370 2 N s 165 5.123716 7 C s 546 4.578060 23 H s 229 -4.258156 9 C py 103 4.208408 4 C py 132 -4.095644 5 C py 200 3.864976 8 C py Vector 175 Occ=0.000000D+00 E= 7.207353D-01 MO Center= -1.3D-02, -1.3D-01, -4.9D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 11.224303 12 N s 257 -10.173493 10 C px 252 -9.973810 10 C s 126 9.385761 5 C s 169 -8.204062 7 C s 199 -7.088893 8 C px 102 -6.882039 4 C px 223 6.725161 9 C s 194 -6.608332 8 C s 44 6.298299 2 N px Vector 176 Occ=0.000000D+00 E= 7.292741D-01 MO Center= -1.1D-01, -2.7D-01, -3.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.087719 7 C s 126 -10.988669 5 C s 97 9.994031 4 C s 130 -9.994183 5 C s 165 8.523523 7 C s 133 7.869429 5 C pz 102 6.606368 4 C px 43 -4.824830 2 N s 316 -4.724916 12 N py 430 4.520357 16 N s Vector 177 Occ=0.000000D+00 E= 7.363484D-01 MO Center= -2.8D-01, -7.8D-02, -7.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 25.046120 7 C s 130 -10.201881 5 C s 165 8.581444 7 C s 430 7.958598 16 N s 133 7.240864 5 C pz 314 -5.982984 12 N s 287 5.852795 11 C py 172 5.760595 7 C pz 44 5.357877 2 N px 401 5.282149 15 O s Vector 178 Occ=0.000000D+00 E= 7.368224D-01 MO Center= 2.0D-01, 3.5D-02, -3.9D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.799558 7 C s 314 13.516394 12 N s 130 -8.196547 5 C s 43 7.935293 2 N s 133 6.925839 5 C pz 459 -5.794428 17 O s 126 5.589832 5 C s 257 -5.173700 10 C px 252 -5.091095 10 C s 546 4.986285 23 H s Vector 179 Occ=0.000000D+00 E= 7.453797D-01 MO Center= -1.9D-01, 3.6D-01, 2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.565319 5 C s 252 10.863431 10 C s 546 -9.112554 23 H s 281 -8.105732 11 C s 131 -7.766163 5 C px 194 -6.268078 8 C s 343 4.967731 13 O s 148 -4.534812 6 H s 401 4.536096 15 O s 430 4.449713 16 N s Vector 180 Occ=0.000000D+00 E= 7.578375D-01 MO Center= -8.5D-02, 6.0D-01, -2.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 10.183009 8 C py 546 9.866381 23 H s 401 -8.557500 15 O s 223 8.113642 9 C s 169 7.318193 7 C s 130 -5.336037 5 C s 133 5.011995 5 C pz 194 4.791246 8 C s 316 -4.607982 12 N py 132 -4.547531 5 C py Vector 181 Occ=0.000000D+00 E= 7.698868D-01 MO Center= -1.2D+00, -1.6D-01, -1.7D+00, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.412059 7 C s 165 11.608766 7 C s 130 -10.383540 5 C s 131 9.067997 5 C px 286 6.776148 11 C px 516 -5.810991 20 H s 506 -5.444515 19 H s 172 5.245516 7 C pz 526 -4.683285 21 H s 149 4.447213 6 H s Vector 182 Occ=0.000000D+00 E= 7.779982D-01 MO Center= 6.9D-02, -6.7D-01, -6.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.656824 7 C s 130 -12.313487 5 C s 43 10.460998 2 N s 430 9.294126 16 N s 133 8.568411 5 C pz 287 -8.337556 11 C py 546 -8.292440 23 H s 536 -6.812216 22 H s 102 6.673997 4 C px 199 6.207875 8 C px Vector 183 Occ=0.000000D+00 E= 8.015033D-01 MO Center= 1.0D-01, -2.1D-01, -1.1D-04, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.619661 9 C s 281 6.290632 11 C s 401 -6.113211 15 O s 252 -5.830722 10 C s 126 5.272425 5 C s 148 -4.512880 6 H s 224 4.395004 9 C px 131 -4.067682 5 C px 287 -3.856853 11 C py 430 -3.720377 16 N s Vector 184 Occ=0.000000D+00 E= 8.071848D-01 MO Center= 4.0D-01, -2.8D-01, -6.5D-03, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.393815 7 C s 130 -15.194658 5 C s 133 11.481877 5 C pz 43 11.013263 2 N s 102 10.965245 4 C px 199 9.199160 8 C px 72 -6.545367 3 O s 131 -5.969827 5 C px 430 5.688668 16 N s 546 5.716617 23 H s Vector 185 Occ=0.000000D+00 E= 8.097340D-01 MO Center= -1.9D-01, -3.5D-01, -1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.961004 2 N s 97 -15.282480 4 C s 430 -14.521953 16 N s 194 11.890610 8 C s 252 11.451638 10 C s 223 -9.892439 9 C s 314 -8.488466 12 N s 488 6.449807 18 O s 401 5.379237 15 O s 546 -5.120578 23 H s Vector 186 Occ=0.000000D+00 E= 8.288012D-01 MO Center= -3.0D-01, 1.1D-02, -1.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.308491 16 N s 169 16.630665 7 C s 165 11.230498 7 C s 130 -10.655464 5 C s 194 -8.367998 8 C s 199 7.332445 8 C px 102 7.100834 4 C px 133 5.988008 5 C pz 97 -5.049517 4 C s 129 4.889353 5 C pz Vector 187 Occ=0.000000D+00 E= 8.336475D-01 MO Center= 4.7D-01, 1.9D-01, 5.4D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.938769 9 C s 310 -8.149433 12 N s 165 6.517934 7 C s 194 -6.428608 8 C s 97 -6.081786 4 C s 195 -5.485582 8 C px 257 5.118153 10 C px 229 4.997786 9 C py 224 -4.756161 9 C px 200 -4.713889 8 C py Vector 188 Occ=0.000000D+00 E= 8.459363D-01 MO Center= 8.3D-01, -2.7D-02, 4.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 14.039000 10 C s 314 -10.809965 12 N s 546 6.761033 23 H s 223 -4.646902 9 C s 126 -4.526600 5 C s 132 -4.429290 5 C py 310 4.354295 12 N s 254 -4.156503 10 C py 282 -3.967949 11 C px 43 -3.812330 2 N s Vector 189 Occ=0.000000D+00 E= 8.476352D-01 MO Center= -5.7D-02, -3.7D-01, -9.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.497292 7 C s 43 11.834594 2 N s 130 -11.394521 5 C s 252 -10.728341 10 C s 165 9.998108 7 C s 223 8.668338 9 C s 97 -6.838058 4 C s 133 6.390206 5 C pz 287 6.093548 11 C py 430 5.777488 16 N s Vector 190 Occ=0.000000D+00 E= 8.668709D-01 MO Center= 9.5D-02, 7.6D-01, 1.8D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 8.345895 23 H s 401 -6.601239 15 O s 223 -5.968299 9 C s 430 5.524445 16 N s 165 5.459516 7 C s 314 5.117336 12 N s 194 -5.008204 8 C s 169 4.947190 7 C s 130 -4.217523 5 C s 257 -4.138526 10 C px Vector 191 Occ=0.000000D+00 E= 8.726387D-01 MO Center= 4.2D-01, -3.4D-01, 7.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -12.494043 9 C s 194 11.489593 8 C s 39 6.730400 2 N s 97 -5.966055 4 C s 488 5.314803 18 O s 310 -5.013099 12 N s 546 -4.816579 23 H s 430 -4.788677 16 N s 281 3.971955 11 C s 224 3.941209 9 C px Vector 192 Occ=0.000000D+00 E= 8.817066D-01 MO Center= -3.1D-01, -3.8D-01, -1.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.777685 4 C s 126 -10.593701 5 C s 169 9.738243 7 C s 165 8.142143 7 C s 223 -7.738921 9 C s 43 -7.191706 2 N s 133 5.887904 5 C pz 194 5.681111 8 C s 254 4.137536 10 C py 14 4.016263 1 O s Vector 193 Occ=0.000000D+00 E= 8.872018D-01 MO Center= -7.9D-01, 5.1D-01, -4.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 9.505002 5 C s 165 -8.980624 7 C s 426 8.414957 16 N s 43 -8.231181 2 N s 169 -7.772626 7 C s 252 -7.136998 10 C s 430 -6.681942 16 N s 126 6.633696 5 C s 102 -5.781286 4 C px 223 5.027075 9 C s Vector 194 Occ=0.000000D+00 E= 8.954684D-01 MO Center= 1.9D-01, -5.4D-01, 3.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.455664 11 C s 97 -9.419672 4 C s 98 -8.292195 4 C px 546 5.983791 23 H s 282 -5.739401 11 C px 128 5.562501 5 C py 430 4.839020 16 N s 195 4.639063 8 C px 194 -4.494641 8 C s 401 -4.309789 15 O s Vector 195 Occ=0.000000D+00 E= 9.057940D-01 MO Center= -4.6D-01, 1.9D-01, -2.1D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.950804 11 C s 97 -8.755409 4 C s 165 -6.127716 7 C s 254 6.098945 10 C py 426 -5.505625 16 N s 195 -5.280173 8 C px 224 -5.123185 9 C px 132 4.491022 5 C py 45 4.152183 2 N py 72 -3.900631 3 O s Vector 196 Occ=0.000000D+00 E= 9.115914D-01 MO Center= 2.4D-01, 6.2D-01, 2.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 6.203803 9 C px 546 -5.797471 23 H s 254 -5.193696 10 C py 199 -4.912824 8 C px 98 -4.487123 4 C px 257 -4.445359 10 C px 128 4.169634 5 C py 126 -4.099707 5 C s 195 3.999828 8 C px 197 3.932007 8 C pz Vector 197 Occ=0.000000D+00 E= 9.211202D-01 MO Center= 3.2D-01, -1.8D-01, 1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 20.382384 11 C s 252 -14.162045 10 C s 97 -9.982222 4 C s 430 -7.391204 16 N s 401 7.318906 15 O s 546 -6.969774 23 H s 165 6.749937 7 C s 98 -6.432653 4 C px 43 -5.772185 2 N s 169 -5.342360 7 C s Vector 198 Occ=0.000000D+00 E= 9.323179D-01 MO Center= -5.4D-01, 5.3D-01, -5.6D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.990469 7 C s 194 -10.390943 8 C s 223 8.534404 9 C s 169 -8.076391 7 C s 401 -6.995745 15 O s 546 6.514006 23 H s 459 -5.213624 17 O s 132 4.481738 5 C py 129 4.401248 5 C pz 97 -4.162493 4 C s Vector 199 Occ=0.000000D+00 E= 9.588784D-01 MO Center= -1.8D-01, -2.2D-01, 9.5D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.111451 2 N s 426 6.946194 16 N s 252 5.277534 10 C s 225 4.933625 9 C py 401 -4.822661 15 O s 43 4.764201 2 N s 99 4.237403 4 C py 169 3.953840 7 C s 310 3.812624 12 N s 200 3.780465 8 C py Vector 200 Occ=0.000000D+00 E= 9.683542D-01 MO Center= -1.0D-01, -4.3D-01, -3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.284851 7 C s 133 9.022138 5 C pz 39 6.647583 2 N s 130 -6.165913 5 C s 310 5.384735 12 N s 281 -4.803460 11 C s 199 4.747728 8 C px 43 4.402275 2 N s 99 4.055361 4 C py 253 -3.641763 10 C px Vector 201 Occ=0.000000D+00 E= 9.838961D-01 MO Center= 1.7D-03, -6.5D-03, -4.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 8.519651 12 N s 281 -6.384445 11 C s 253 -5.206972 10 C px 430 -4.135044 16 N s 252 -3.973336 10 C s 196 3.523089 8 C py 199 -3.461780 8 C px 401 3.376680 15 O s 311 -3.178319 12 N px 225 -2.874168 9 C py Vector 202 Occ=0.000000D+00 E= 9.870529D-01 MO Center= 1.2D+00, -2.5D-01, 3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.562737 7 C s 316 -4.426521 12 N py 102 4.339967 4 C px 133 4.161220 5 C pz 223 -4.060857 9 C s 103 3.556576 4 C py 258 3.525773 10 C py 287 -3.297070 11 C py 281 -3.277052 11 C s 259 3.220815 10 C pz Vector 203 Occ=0.000000D+00 E= 9.944294D-01 MO Center= -1.0D+00, -2.0D-01, -1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 6.094981 8 C py 310 5.128476 12 N s 104 4.772411 4 C pz 201 -4.789756 8 C pz 432 -3.308067 16 N py 257 -3.169675 10 C px 132 -2.921708 5 C py 252 -2.862568 10 C s 433 2.836198 16 N pz 165 2.814857 7 C s Vector 204 Occ=0.000000D+00 E= 1.008449D+00 MO Center= -4.9D-01, 3.0D-01, -4.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.614836 9 C s 310 -4.845323 12 N s 252 4.392601 10 C s 401 -4.022412 15 O s 97 3.984896 4 C s 281 -3.417084 11 C s 225 3.203984 9 C py 254 -3.093551 10 C py 430 2.652384 16 N s 253 2.259245 10 C px Vector 205 Occ=0.000000D+00 E= 1.018160D+00 MO Center= -3.0D-01, -1.7D-01, -6.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.907543 11 C s 426 -6.691551 16 N s 43 6.505486 2 N s 194 5.798124 8 C s 314 -5.479991 12 N s 430 -4.713828 16 N s 401 4.540016 15 O s 98 -4.218988 4 C px 546 -4.153011 23 H s 196 4.105855 8 C py Vector 206 Occ=0.000000D+00 E= 1.038519D+00 MO Center= 2.3D-01, -2.2D-01, 1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.469614 5 C s 223 -10.270242 9 C s 252 6.474331 10 C s 254 4.678647 10 C py 39 4.279953 2 N s 430 3.844795 16 N s 132 -3.723200 5 C py 194 -3.477481 8 C s 196 3.435998 8 C py 431 -3.437117 16 N px Vector 207 Occ=0.000000D+00 E= 1.050081D+00 MO Center= 1.2D+00, -2.2D-02, 2.9D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.596720 5 C s 225 -7.278216 9 C py 43 6.963806 2 N s 310 -6.793949 12 N s 314 6.137750 12 N s 254 -6.072272 10 C py 253 5.347015 10 C px 224 4.565628 9 C px 196 4.371095 8 C py 195 4.301456 8 C px Vector 208 Occ=0.000000D+00 E= 1.052040D+00 MO Center= -6.7D-01, -5.6D-01, -5.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.399021 5 C s 43 7.980408 2 N s 223 -6.806086 9 C s 39 -6.129585 2 N s 430 -4.970513 16 N s 99 -4.855305 4 C py 97 4.374039 4 C s 14 -4.078065 1 O s 310 3.708093 12 N s 281 -3.581144 11 C s Vector 209 Occ=0.000000D+00 E= 1.055142D+00 MO Center= -1.3D-01, 5.6D-01, 6.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.871035 5 C s 430 10.567347 16 N s 252 -9.939819 10 C s 194 -7.146553 8 C s 459 -5.086638 17 O s 97 -4.995801 4 C s 228 5.006546 9 C px 314 -4.979272 12 N s 225 -4.686602 9 C py 99 -4.389921 4 C py Vector 210 Occ=0.000000D+00 E= 1.067068D+00 MO Center= 4.6D-01, -7.1D-03, 1.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.196120 11 C s 194 -7.009086 8 C s 254 6.812419 10 C py 224 -4.861287 9 C px 314 -4.340730 12 N s 165 3.881023 7 C s 253 3.448481 10 C px 169 3.414759 7 C s 39 -3.363867 2 N s 225 -3.330394 9 C py Vector 211 Occ=0.000000D+00 E= 1.080462D+00 MO Center= -3.2D-02, 2.6D-01, -2.6D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.741683 7 C s 194 7.211904 8 C s 223 -7.146780 9 C s 165 7.002868 7 C s 426 -6.731238 16 N s 126 -6.691141 5 C s 97 6.443563 4 C s 252 5.975024 10 C s 430 5.702545 16 N s 130 -4.990287 5 C s Vector 212 Occ=0.000000D+00 E= 1.105029D+00 MO Center= 1.9D-01, 7.9D-01, 5.8D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 14.780619 8 C s 126 13.016080 5 C s 426 -10.470633 16 N s 224 10.313951 9 C px 196 7.281886 8 C py 169 -7.222121 7 C s 281 -6.846291 11 C s 165 -6.357210 7 C s 310 6.049644 12 N s 223 -4.928230 9 C s Vector 213 Occ=0.000000D+00 E= 1.117792D+00 MO Center= 1.5D-01, -1.1D-01, -4.2D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.136308 11 C s 97 -8.936644 4 C s 39 6.731047 2 N s 252 -6.034530 10 C s 253 5.283018 10 C px 430 -4.947328 16 N s 99 4.577560 4 C py 310 -4.562492 12 N s 194 -4.125199 8 C s 223 4.092271 9 C s Vector 214 Occ=0.000000D+00 E= 1.127154D+00 MO Center= 1.6D-01, -2.6D-02, 9.7D-03, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.997973 5 C s 43 -8.571686 2 N s 194 -7.872446 8 C s 169 -6.551306 7 C s 99 -5.598417 4 C py 254 5.308441 10 C py 224 -4.935496 9 C px 130 4.467176 5 C s 225 4.249349 9 C py 282 3.448826 11 C px Vector 215 Occ=0.000000D+00 E= 1.139597D+00 MO Center= -4.1D-01, -4.8D-01, -3.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.060634 9 C s 252 -10.532001 10 C s 281 9.879724 11 C s 97 -9.419925 4 C s 253 8.901170 10 C px 126 -7.858496 5 C s 430 6.629335 16 N s 43 -6.513051 2 N s 314 -5.498026 12 N s 132 -5.065190 5 C py Vector 216 Occ=0.000000D+00 E= 1.143329D+00 MO Center= 2.2D-02, -3.1D-01, -1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.733442 2 N s 194 4.188709 8 C s 252 -3.510638 10 C s 310 3.274908 12 N s 131 -3.188775 5 C px 199 3.046760 8 C px 228 -2.726073 9 C px 283 2.723878 11 C py 316 2.599455 12 N py 97 2.552955 4 C s Vector 217 Occ=0.000000D+00 E= 1.161885D+00 MO Center= -3.5D-01, -2.1D-01, -3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.476074 5 C s 196 7.552126 8 C py 194 -7.400429 8 C s 97 -6.910287 4 C s 252 -6.531457 10 C s 223 5.380249 9 C s 281 4.547989 11 C s 225 -4.198212 9 C py 310 3.999628 12 N s 401 3.948735 15 O s Vector 218 Occ=0.000000D+00 E= 1.172420D+00 MO Center= 4.5D-01, 2.8D-01, -5.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.434141 7 C s 310 -4.571592 12 N s 426 -4.558309 16 N s 194 -3.747800 8 C s 343 3.507079 13 O s 224 -3.361362 9 C px 195 -3.056384 8 C px 254 2.915387 10 C py 102 2.895982 4 C px 133 2.840430 5 C pz Vector 219 Occ=0.000000D+00 E= 1.177515D+00 MO Center= 8.2D-01, 2.3D-01, 6.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 9.082581 10 C s 43 -4.527383 2 N s 343 -4.415065 13 O s 430 -4.426767 16 N s 311 3.412904 12 N px 224 -3.372079 9 C px 281 -3.097538 11 C s 165 -3.014157 7 C s 98 2.859766 4 C px 401 2.827376 15 O s Vector 220 Occ=0.000000D+00 E= 1.185926D+00 MO Center= -5.5D-01, -1.5D-01, -6.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.777233 5 C s 426 -11.572725 16 N s 252 -9.854099 10 C s 223 9.687649 9 C s 196 8.111025 8 C py 97 -7.823924 4 C s 281 7.308296 11 C s 169 7.198775 7 C s 127 6.870963 5 C px 195 -6.497743 8 C px Vector 221 Occ=0.000000D+00 E= 1.187402D+00 MO Center= -4.6D-01, -7.1D-01, -2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.321968 9 C s 281 8.446823 11 C s 165 7.494933 7 C s 252 -7.435212 10 C s 39 7.257019 2 N s 97 -6.783475 4 C s 253 6.326865 10 C px 194 -5.718904 8 C s 132 -5.204310 5 C py 225 -4.890870 9 C py Vector 222 Occ=0.000000D+00 E= 1.190836D+00 MO Center= -2.2D-01, 1.3D+00, 3.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.413166 5 C s 97 -7.324736 4 C s 401 -5.621837 15 O s 459 5.400851 17 O s 99 -4.119282 4 C py 195 3.880382 8 C px 314 3.772161 12 N s 430 -3.692969 16 N s 229 3.487132 9 C py 281 3.116001 11 C s Vector 223 Occ=0.000000D+00 E= 1.200710D+00 MO Center= 3.4D-01, -1.4D+00, 1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.717438 5 C s 430 5.581745 16 N s 488 -3.605979 18 O s 165 -3.418293 7 C s 43 -3.102822 2 N s 99 -2.730579 4 C py 200 -2.718517 8 C py 103 -2.567589 4 C py 199 2.358478 8 C px 252 -2.264115 10 C s Vector 224 Occ=0.000000D+00 E= 1.205522D+00 MO Center= -3.7D-02, -8.2D-02, 9.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.725631 5 C s 281 8.054071 11 C s 252 -7.475179 10 C s 426 -4.698160 16 N s 43 -4.076770 2 N s 97 -4.077285 4 C s 283 3.139096 11 C py 194 -3.098758 8 C s 196 2.975711 8 C py 253 2.853541 10 C px Vector 225 Occ=0.000000D+00 E= 1.208262D+00 MO Center= 1.6D-03, -4.8D-01, -3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.899873 9 C s 169 8.396983 7 C s 194 -7.035037 8 C s 165 6.861469 7 C s 253 6.361854 10 C px 281 5.939156 11 C s 126 -4.755386 5 C s 252 -4.156917 10 C s 39 -4.028025 2 N s 97 3.861967 4 C s Vector 226 Occ=0.000000D+00 E= 1.214228D+00 MO Center= 2.9D-01, -7.1D-01, 1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.452518 5 C s 99 -5.183347 4 C py 426 4.718479 16 N s 39 -4.635075 2 N s 252 -4.640469 10 C s 97 -4.411081 4 C s 132 4.349798 5 C py 257 4.079296 10 C px 281 3.639331 11 C s 225 -3.358869 9 C py Vector 227 Occ=0.000000D+00 E= 1.224976D+00 MO Center= 1.3D+00, 7.9D-01, 2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.642230 9 C s 252 -10.142130 10 C s 194 -9.065716 8 C s 430 -8.175434 16 N s 169 -7.737903 7 C s 126 7.129706 5 C s 253 6.214767 10 C px 372 6.025490 14 O s 225 -5.831102 9 C py 314 -5.763233 12 N s Vector 228 Occ=0.000000D+00 E= 1.227862D+00 MO Center= -5.4D-01, 1.4D-01, -1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -7.388293 3 O s 43 7.147454 2 N s 281 6.553437 11 C s 372 -5.766899 14 O s 39 5.670664 2 N s 314 5.032403 12 N s 223 4.404879 9 C s 103 4.311996 4 C py 194 -4.321728 8 C s 430 4.210918 16 N s Vector 229 Occ=0.000000D+00 E= 1.233799D+00 MO Center= -3.4D-01, 3.4D-01, -1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.580937 2 N s 165 -6.521957 7 C s 169 -6.345027 7 C s 133 -5.319831 5 C pz 14 -4.658074 1 O s 103 4.088549 4 C py 223 -4.013621 9 C s 72 -3.881540 3 O s 39 3.841940 2 N s 97 3.771280 4 C s Vector 230 Occ=0.000000D+00 E= 1.241280D+00 MO Center= 2.3D-01, 9.7D-02, 2.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.098925 16 N s 126 6.451740 5 C s 281 6.176483 11 C s 488 -4.520262 18 O s 314 4.430743 12 N s 200 -4.194422 8 C py 343 -4.134468 13 O s 426 4.021062 16 N s 97 -3.784165 4 C s 165 -3.780668 7 C s Vector 231 Occ=0.000000D+00 E= 1.242698D+00 MO Center= 3.0D-01, 3.3D-01, 1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 11.134356 10 C s 281 -8.004899 11 C s 169 5.166880 7 C s 39 4.956178 2 N s 430 4.550917 16 N s 283 -4.526344 11 C py 194 4.210898 8 C s 253 -3.723551 10 C px 133 3.668893 5 C pz 195 -3.600170 8 C px Vector 232 Occ=0.000000D+00 E= 1.251415D+00 MO Center= 5.0D-01, -5.5D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.192415 5 C s 281 10.101295 11 C s 99 -7.174063 4 C py 39 -6.220350 2 N s 283 4.856099 11 C py 194 -4.548634 8 C s 97 -4.523962 4 C s 426 4.361457 16 N s 430 -4.279134 16 N s 372 4.153191 14 O s Vector 233 Occ=0.000000D+00 E= 1.259067D+00 MO Center= -7.1D-01, 3.8D-02, -1.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 10.699691 10 C s 194 -6.157415 8 C s 43 6.076345 2 N s 14 -4.781716 1 O s 223 -4.567938 9 C s 39 4.329464 2 N s 225 3.996153 9 C py 224 -3.536809 9 C px 72 -3.046529 3 O s 488 3.044796 18 O s Vector 234 Occ=0.000000D+00 E= 1.263936D+00 MO Center= 9.6D-01, 1.0D-01, 5.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.208773 9 C s 126 6.662548 5 C s 314 6.164363 12 N s 372 -5.813440 14 O s 97 -4.633816 4 C s 72 4.338875 3 O s 194 -3.967760 8 C s 43 -3.687418 2 N s 459 -3.614423 17 O s 169 -3.559409 7 C s Vector 235 Occ=0.000000D+00 E= 1.265242D+00 MO Center= 1.4D-01, 4.9D-01, 3.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.346494 9 C s 194 -12.693767 8 C s 310 -5.833056 12 N s 169 -5.573697 7 C s 97 -5.473330 4 C s 372 5.487407 14 O s 195 -5.456473 8 C px 253 4.875214 10 C px 224 -4.832682 9 C px 314 -4.559760 12 N s Vector 236 Occ=0.000000D+00 E= 1.269202D+00 MO Center= -3.8D-01, 5.1D-01, 9.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 8.703568 18 O s 72 -7.995702 3 O s 14 7.515724 1 O s 431 7.321564 16 N px 459 -7.060181 17 O s 44 -6.274573 2 N px 194 -4.847122 8 C s 343 4.390361 13 O s 372 -4.393160 14 O s 97 4.330811 4 C s Vector 237 Occ=0.000000D+00 E= 1.283669D+00 MO Center= -2.5D-01, -6.1D-01, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.289028 1 O s 430 7.180978 16 N s 72 -6.162022 3 O s 44 -5.510991 2 N px 426 5.287624 16 N s 252 4.890606 10 C s 372 4.737417 14 O s 97 -4.432744 4 C s 195 4.425236 8 C px 316 4.339971 12 N py Vector 238 Occ=0.000000D+00 E= 1.285360D+00 MO Center= -6.4D-01, -4.1D-01, -2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.258459 2 N s 169 10.143416 7 C s 488 -8.132601 18 O s 252 7.804635 10 C s 459 7.357935 17 O s 14 -6.358856 1 O s 126 -6.371709 5 C s 431 -6.171448 16 N px 130 -6.010736 5 C s 102 5.271498 4 C px Vector 239 Occ=0.000000D+00 E= 1.288132D+00 MO Center= -3.6D-01, -4.9D-01, -2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -9.492843 8 C s 126 9.198431 5 C s 43 -6.621239 2 N s 97 -6.246529 4 C s 254 5.765080 10 C py 459 5.269601 17 O s 14 5.033996 1 O s 45 5.051058 2 N py 314 5.047452 12 N s 224 -4.871664 9 C px Vector 240 Occ=0.000000D+00 E= 1.297573D+00 MO Center= -2.1D-01, -1.0D-01, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 11.231477 12 N s 169 10.867230 7 C s 343 -9.396684 13 O s 488 7.724404 18 O s 72 6.962921 3 O s 97 6.207220 4 C s 257 -6.230324 10 C px 281 -6.071037 11 C s 431 5.564328 16 N px 310 5.160229 12 N s Vector 241 Occ=0.000000D+00 E= 1.303053D+00 MO Center= -7.5D-01, -6.3D-01, -7.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.051418 5 C s 165 -9.663999 7 C s 169 -7.130262 7 C s 194 -4.996391 8 C s 314 -4.464937 12 N s 343 3.954543 13 O s 130 3.747472 5 C s 254 3.735686 10 C py 43 3.675661 2 N s 133 -3.599430 5 C pz Vector 242 Occ=0.000000D+00 E= 1.314298D+00 MO Center= 3.0D-01, 9.9D-02, 2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 12.200638 8 C s 281 -9.677029 11 C s 252 7.473526 10 C s 254 -7.492598 10 C py 343 6.735078 13 O s 97 -6.659917 4 C s 430 -6.661720 16 N s 283 -6.102898 11 C py 39 5.890197 2 N s 224 5.789653 9 C px Vector 243 Occ=0.000000D+00 E= 1.322678D+00 MO Center= -6.8D-01, 6.1D-01, -1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 9.931681 12 N s 343 -8.521478 13 O s 459 8.494790 17 O s 430 -8.170704 16 N s 257 -7.632894 10 C px 194 5.443126 8 C s 126 -5.404878 5 C s 488 -5.090655 18 O s 316 4.697610 12 N py 397 4.579451 15 O s Vector 244 Occ=0.000000D+00 E= 1.328698D+00 MO Center= 6.4D-01, 1.6D-01, 5.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.779018 9 C s 281 -12.878827 11 C s 254 -12.300496 10 C py 97 -10.994757 4 C s 169 -8.696975 7 C s 430 -8.009462 16 N s 283 -6.871145 11 C py 343 -6.248465 13 O s 43 6.023954 2 N s 314 5.723687 12 N s Vector 245 Occ=0.000000D+00 E= 1.335486D+00 MO Center= 1.8D-01, 1.4D-01, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 17.350941 11 C s 252 -13.700015 10 C s 97 -12.797690 4 C s 169 12.212657 7 C s 225 -7.625331 9 C py 14 -7.435480 1 O s 133 6.975878 5 C pz 72 6.818527 3 O s 98 -6.374409 4 C px 282 -6.152063 11 C px Vector 246 Occ=0.000000D+00 E= 1.346406D+00 MO Center= -1.6D-01, -3.1D-01, -3.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.300888 4 C s 43 7.959086 2 N s 14 -7.014162 1 O s 314 7.028579 12 N s 194 -5.389796 8 C s 397 -5.275373 15 O s 281 -5.213359 11 C s 225 5.168890 9 C py 282 5.042744 11 C px 169 5.012796 7 C s Vector 247 Occ=0.000000D+00 E= 1.351466D+00 MO Center= -2.6D-01, 5.0D-01, 2.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -14.482198 16 N s 223 13.166096 9 C s 488 8.593078 18 O s 372 7.570674 14 O s 43 -7.163779 2 N s 195 -6.169197 8 C px 455 -5.964060 17 O s 314 -5.389342 12 N s 343 -5.065977 13 O s 316 4.932994 12 N py Vector 248 Occ=0.000000D+00 E= 1.356217D+00 MO Center= -2.9D-01, -1.1D+00, -1.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.242703 2 N s 126 -11.159801 5 C s 169 8.489553 7 C s 281 -6.234118 11 C s 223 6.086318 9 C s 68 5.363594 3 O s 72 -5.288858 3 O s 488 5.250071 18 O s 459 -4.881190 17 O s 133 4.849918 5 C pz Vector 249 Occ=0.000000D+00 E= 1.362525D+00 MO Center= 6.6D-01, 1.3D-01, 4.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.626348 1 O s 43 -8.434303 2 N s 372 -7.820717 14 O s 314 7.416151 12 N s 98 5.873639 4 C px 195 -5.901153 8 C px 282 4.736373 11 C px 368 4.754919 14 O s 126 4.554703 5 C s 224 -4.415682 9 C px Vector 250 Occ=0.000000D+00 E= 1.370283D+00 MO Center= -5.1D-01, 4.0D-01, -1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 12.441462 16 N s 459 -9.635400 17 O s 169 6.747959 7 C s 200 -6.452211 8 C py 484 5.972828 18 O s 194 5.930478 8 C s 98 5.670383 4 C px 432 5.629364 16 N py 282 5.506398 11 C px 199 5.313464 8 C px Vector 251 Occ=0.000000D+00 E= 1.377331D+00 MO Center= -3.2D-01, 3.2D-01, -9.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 12.339960 16 N s 459 -10.545017 17 O s 43 9.849901 2 N s 169 9.768200 7 C s 281 -9.605225 11 C s 126 -6.937079 5 C s 314 6.472460 12 N s 130 -6.033079 5 C s 254 -5.281185 10 C py 283 -4.974404 11 C py Vector 252 Occ=0.000000D+00 E= 1.382286D+00 MO Center= 2.2D-01, -5.6D-01, 8.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 15.205261 11 C s 430 10.888377 16 N s 97 -10.803292 4 C s 72 9.971667 3 O s 98 -9.769302 4 C px 282 -9.189063 11 C px 14 -8.295118 1 O s 314 -8.219453 12 N s 44 7.988365 2 N px 223 6.995146 9 C s Vector 253 Occ=0.000000D+00 E= 1.395769D+00 MO Center= 1.7D-01, 5.4D-01, 2.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.938887 9 C s 343 10.193770 13 O s 314 -9.202404 12 N s 488 8.695196 18 O s 430 -6.858396 16 N s 339 -5.966364 13 O s 281 5.738495 11 C s 431 5.650818 16 N px 316 -5.408898 12 N py 459 -4.885273 17 O s Vector 254 Occ=0.000000D+00 E= 1.402244D+00 MO Center= 3.7D-01, 4.5D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -14.874029 12 N s 169 13.856686 7 C s 372 12.668545 14 O s 194 10.041573 8 C s 257 7.916617 10 C px 281 -7.311079 11 C s 368 -7.334424 14 O s 43 7.258805 2 N s 97 6.928567 4 C s 130 -6.793372 5 C s Vector 255 Occ=0.000000D+00 E= 1.409191D+00 MO Center= -2.1D-01, 3.3D-01, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.496431 4 C s 459 -10.093166 17 O s 281 -9.777393 11 C s 126 -8.724019 5 C s 252 6.494140 10 C s 132 5.935887 5 C py 14 5.795794 1 O s 430 5.561096 16 N s 225 5.415997 9 C py 44 -5.297871 2 N px Vector 256 Occ=0.000000D+00 E= 1.415657D+00 MO Center= 2.1D-01, -3.1D-01, -2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.262710 9 C s 225 -9.833640 9 C py 254 -8.065496 10 C py 281 -7.810723 11 C s 72 7.601984 3 O s 97 6.954229 4 C s 252 -6.381031 10 C s 44 6.314200 2 N px 14 -5.538508 1 O s 343 5.247125 13 O s Vector 257 Occ=0.000000D+00 E= 1.424369D+00 MO Center= -5.7D-01, 3.9D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 17.020372 4 C s 488 -15.460766 18 O s 43 -13.115104 2 N s 430 9.740659 16 N s 431 -9.322385 16 N px 459 8.000931 17 O s 281 -7.948539 11 C s 397 -7.217703 15 O s 14 6.977697 1 O s 225 6.261291 9 C py Vector 258 Occ=0.000000D+00 E= 1.427689D+00 MO Center= -5.5D-01, -1.3D-01, -4.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.115265 2 N s 126 11.559045 5 C s 72 -9.809648 3 O s 194 -9.733112 8 C s 488 -8.487304 18 O s 459 8.323750 17 O s 169 6.812222 7 C s 68 5.924329 3 O s 431 -5.786774 16 N px 165 5.756125 7 C s Vector 259 Occ=0.000000D+00 E= 1.433094D+00 MO Center= 3.4D-01, -2.7D-01, -6.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.787258 4 C s 343 -11.178068 13 O s 316 9.491523 12 N py 372 8.622036 14 O s 430 -7.459411 16 N s 281 7.329955 11 C s 165 -6.934544 7 C s 43 -6.666050 2 N s 339 6.495595 13 O s 14 6.379501 1 O s Vector 260 Occ=0.000000D+00 E= 1.437478D+00 MO Center= -4.1D-01, -6.0D-01, -6.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.582126 5 C s 194 -14.560519 8 C s 314 -9.665820 12 N s 14 9.326376 1 O s 97 -8.773548 4 C s 72 -8.382159 3 O s 281 7.968501 11 C s 44 -6.707725 2 N px 99 -5.938530 4 C py 132 4.995590 5 C py Vector 261 Occ=0.000000D+00 E= 1.441618D+00 MO Center= 1.1D-01, 6.9D-02, 1.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.179965 16 N s 194 -9.732203 8 C s 459 -8.437313 17 O s 43 -8.094038 2 N s 254 6.790503 10 C py 455 5.057784 17 O s 14 4.920311 1 O s 426 -4.169142 16 N s 281 4.129051 11 C s 103 -4.083280 4 C py Vector 262 Occ=0.000000D+00 E= 1.447847D+00 MO Center= 3.4D-01, -5.8D-03, -2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 13.902939 12 N py 430 13.863139 16 N s 372 13.302078 14 O s 343 -13.173583 13 O s 488 -8.204221 18 O s 72 7.963668 3 O s 223 -7.782138 9 C s 286 6.670929 11 C px 200 -6.582822 8 C py 43 -6.349058 2 N s Vector 263 Occ=0.000000D+00 E= 1.460482D+00 MO Center= -7.9D-01, -7.6D-02, -8.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.123086 7 C s 97 16.557790 4 C s 165 12.721243 7 C s 126 -10.864470 5 C s 314 10.864405 12 N s 133 10.202866 5 C pz 130 -9.076438 5 C s 257 -7.992104 10 C px 281 -7.427014 11 C s 194 6.998342 8 C s Vector 264 Occ=0.000000D+00 E= 1.465562D+00 MO Center= -6.2D-02, -3.9D-01, -3.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 15.051339 8 C s 72 -11.007986 3 O s 14 10.848820 1 O s 169 10.171930 7 C s 44 -9.990321 2 N px 126 -8.355298 5 C s 430 -7.194871 16 N s 316 -7.064726 12 N py 102 6.782935 4 C px 286 -6.539485 11 C px Vector 265 Occ=0.000000D+00 E= 1.490616D+00 MO Center= -2.1D-01, -6.8D-01, -5.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 17.863099 4 C s 126 -15.731797 5 C s 194 9.412180 8 C s 282 7.676683 11 C px 223 -6.222482 9 C s 225 5.846875 9 C py 196 -5.717822 8 C py 281 -5.158924 11 C s 254 4.902516 10 C py 195 4.557512 8 C px Vector 266 Occ=0.000000D+00 E= 1.491896D+00 MO Center= -3.4D-01, 4.0D-01, -4.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.940929 7 C s 430 11.967919 16 N s 194 -10.600404 8 C s 165 10.547552 7 C s 224 -8.079794 9 C px 459 -7.298320 17 O s 281 7.139639 11 C s 254 6.213093 10 C py 199 5.946931 8 C px 130 -5.748259 5 C s Vector 267 Occ=0.000000D+00 E= 1.497149D+00 MO Center= 1.8D-02, 2.2D-01, -2.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.471638 9 C s 72 -6.137511 3 O s 44 -5.967073 2 N px 14 5.888790 1 O s 254 -5.836029 10 C py 252 5.772428 10 C s 281 -5.180599 11 C s 343 4.057805 13 O s 283 -3.860769 11 C py 102 3.831408 4 C px Vector 268 Occ=0.000000D+00 E= 1.506447D+00 MO Center= -5.0D-01, 1.7D-02, -3.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.198129 5 C s 252 -14.326446 10 C s 97 -10.476402 4 C s 99 -7.629557 4 C py 169 -7.493708 7 C s 127 7.014626 5 C px 194 -7.020015 8 C s 459 6.850534 17 O s 68 -6.494889 3 O s 43 -6.059340 2 N s Vector 269 Occ=0.000000D+00 E= 1.507026D+00 MO Center= -2.1D-01, -4.6D-01, -3.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -12.348790 11 C s 97 11.809271 4 C s 223 -11.714074 9 C s 282 10.694183 11 C px 252 9.332253 10 C s 98 9.131815 4 C px 254 8.786233 10 C py 14 -8.048107 1 O s 44 7.652399 2 N px 72 7.204153 3 O s Vector 270 Occ=0.000000D+00 E= 1.515180D+00 MO Center= 1.7D-01, -6.9D-01, -1.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 10.065361 10 C s 169 -8.857046 7 C s 165 -8.647288 7 C s 126 -8.177206 5 C s 194 6.137303 8 C s 43 -5.926266 2 N s 130 4.679197 5 C s 102 -4.423204 4 C px 128 4.419561 5 C py 281 -4.343851 11 C s Vector 271 Occ=0.000000D+00 E= 1.527505D+00 MO Center= 7.4D-02, -9.2D-03, -5.7D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.597848 7 C s 459 -7.582528 17 O s 252 7.218357 10 C s 223 -7.005639 9 C s 430 6.495559 16 N s 432 5.064832 16 N py 200 -4.297099 8 C py 488 3.998871 18 O s 43 3.877802 2 N s 165 3.771186 7 C s Vector 272 Occ=0.000000D+00 E= 1.530201D+00 MO Center= 1.0D-02, 9.0D-01, 5.9D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 26.252220 9 C s 252 -22.856231 10 C s 281 15.640575 11 C s 194 -10.458421 8 C s 253 8.647093 10 C px 97 -8.258875 4 C s 546 8.172754 23 H s 401 -7.307753 15 O s 225 -5.629404 9 C py 430 5.646800 16 N s Vector 273 Occ=0.000000D+00 E= 1.541774D+00 MO Center= -4.3D-01, 3.4D-01, -1.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 25.893045 5 C s 97 -15.844565 4 C s 252 -15.196785 10 C s 195 10.014852 8 C px 196 8.746727 8 C py 223 -8.706070 9 C s 281 7.972275 11 C s 197 7.563023 8 C pz 488 7.421319 18 O s 484 -7.200341 18 O s Vector 274 Occ=0.000000D+00 E= 1.544990D+00 MO Center= -5.7D-01, -4.1D-02, -7.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.521656 5 C s 281 -10.487309 11 C s 98 8.815468 4 C px 14 -7.001159 1 O s 195 6.281772 8 C px 224 6.200938 9 C px 169 5.784674 7 C s 430 5.748588 16 N s 97 5.438499 4 C s 282 5.216331 11 C px Vector 275 Occ=0.000000D+00 E= 1.583685D+00 MO Center= -3.1D-01, 1.9D-01, -3.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 15.636476 8 C s 223 -15.475318 9 C s 126 13.717121 5 C s 281 13.022480 11 C s 430 -10.704377 16 N s 97 -10.212160 4 C s 99 -8.492863 4 C py 283 7.325699 11 C py 254 7.230108 10 C py 169 -6.398876 7 C s Vector 276 Occ=0.000000D+00 E= 1.588798D+00 MO Center= -9.1D-02, -6.7D-02, -1.8D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.440294 5 C s 281 -10.174295 11 C s 165 9.893692 7 C s 252 9.601986 10 C s 129 7.280844 5 C pz 223 -5.342745 9 C s 196 5.164461 8 C py 254 -5.036236 10 C py 546 4.919130 23 H s 195 4.674642 8 C px Vector 277 Occ=0.000000D+00 E= 1.596012D+00 MO Center= -6.4D-02, -4.4D-01, -3.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 27.585327 11 C s 97 -19.890301 4 C s 252 -13.013167 10 C s 283 6.200511 11 C py 98 -5.647246 4 C px 126 5.634112 5 C s 254 4.973786 10 C py 99 -4.576597 4 C py 93 4.395949 4 C s 43 4.281687 2 N s Vector 278 Occ=0.000000D+00 E= 1.601818D+00 MO Center= -5.6D-01, 2.1D-01, -4.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 26.816584 5 C s 223 25.084861 9 C s 194 -23.781014 8 C s 252 -23.231208 10 C s 169 -13.890253 7 C s 225 -11.230369 9 C py 43 -9.963842 2 N s 397 8.286749 15 O s 196 8.244888 8 C py 130 7.870581 5 C s Vector 279 Occ=0.000000D+00 E= 1.610923D+00 MO Center= -2.8D-01, 3.7D-01, -1.9D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 13.930247 8 C s 223 -11.675520 9 C s 169 -11.501517 7 C s 165 -9.976922 7 C s 126 -9.304712 5 C s 252 7.357816 10 C s 130 6.373924 5 C s 224 6.253031 9 C px 99 6.114684 4 C py 195 5.480433 8 C px Vector 280 Occ=0.000000D+00 E= 1.622080D+00 MO Center= -4.6D-01, 9.9D-01, -3.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.707072 11 C s 194 -8.880533 8 C s 97 -8.785444 4 C s 169 -6.775202 7 C s 252 -6.747636 10 C s 254 5.118390 10 C py 130 4.345506 5 C s 224 -3.833328 9 C px 397 3.840242 15 O s 283 3.685218 11 C py Vector 281 Occ=0.000000D+00 E= 1.626925D+00 MO Center= -2.0D-01, -3.8D-01, -1.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.457145 9 C s 126 -7.390613 5 C s 195 -6.653822 8 C px 128 -5.077395 5 C py 99 4.807403 4 C py 39 4.678757 2 N s 254 -4.593895 10 C py 281 -4.200504 11 C s 196 -4.021313 8 C py 68 -3.989214 3 O s Vector 282 Occ=0.000000D+00 E= 1.636773D+00 MO Center= -3.4D-01, -2.6D-01, -2.6D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.938626 5 C s 196 7.677118 8 C py 252 -7.298252 10 C s 426 -6.934324 16 N s 430 -6.417273 16 N s 223 6.004665 9 C s 225 -5.772084 9 C py 194 -5.532737 8 C s 127 5.472131 5 C px 169 -5.152697 7 C s Vector 283 Occ=0.000000D+00 E= 1.644678D+00 MO Center= -5.3D-01, -7.8D-01, -1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.127661 8 C s 223 -6.581354 9 C s 169 -5.393126 7 C s 165 -3.767052 7 C s 98 -3.158286 4 C px 224 3.170452 9 C px 126 -3.066958 5 C s 195 2.818084 8 C px 546 2.661269 23 H s 97 -2.620551 4 C s Vector 284 Occ=0.000000D+00 E= 1.659824D+00 MO Center= -8.1D-01, -3.5D-01, -8.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.266346 5 C s 169 10.658520 7 C s 281 7.336244 11 C s 128 6.369739 5 C py 252 -6.298947 10 C s 130 -5.992453 5 C s 194 -5.918491 8 C s 196 5.206920 8 C py 314 4.646849 12 N s 133 4.406786 5 C pz Vector 285 Occ=0.000000D+00 E= 1.671915D+00 MO Center= 2.0D+00, 1.3D-02, 7.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.268189 5 C s 224 6.114854 9 C px 281 -6.069542 11 C s 195 4.486214 8 C px 97 -4.407955 4 C s 196 4.379601 8 C py 254 -4.384137 10 C py 129 3.482288 5 C pz 165 2.956375 7 C s 343 2.878517 13 O s Vector 286 Occ=0.000000D+00 E= 1.676216D+00 MO Center= -4.9D-01, 5.7D-01, -4.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.197385 4 C s 165 -6.800248 7 C s 126 -6.759944 5 C s 43 -5.850512 2 N s 252 5.837505 10 C s 129 -5.737281 5 C pz 223 -4.570544 9 C s 281 -4.480277 11 C s 169 -4.214260 7 C s 98 -4.097553 4 C px Vector 287 Occ=0.000000D+00 E= 1.684882D+00 MO Center= 1.0D-02, -9.3D-02, -3.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.721249 11 C s 426 4.670538 16 N s 310 -4.642384 12 N s 223 -4.327344 9 C s 430 4.319333 16 N s 254 3.954844 10 C py 252 3.876911 10 C s 165 -3.836999 7 C s 195 3.647194 8 C px 43 3.586634 2 N s Vector 288 Occ=0.000000D+00 E= 1.693608D+00 MO Center= -3.6D-01, -2.5D-01, -5.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.667761 5 C s 430 5.679749 16 N s 194 -5.614904 8 C s 169 -4.396359 7 C s 281 -4.382001 11 C s 426 -4.335212 16 N s 98 4.167938 4 C px 122 -4.135830 5 C s 97 -4.108074 4 C s 310 4.043105 12 N s Vector 289 Occ=0.000000D+00 E= 1.714243D+00 MO Center= -1.2D+00, -1.5D-01, -6.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 13.534160 8 C s 281 -12.883191 11 C s 223 -11.143443 9 C s 126 10.556782 5 C s 252 8.248692 10 C s 97 6.278824 4 C s 98 5.424501 4 C px 165 -4.294303 7 C s 195 3.749346 8 C px 129 -3.679151 5 C pz Vector 290 Occ=0.000000D+00 E= 1.724958D+00 MO Center= -1.8D-01, -2.7D-01, -2.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.413759 5 C s 426 8.929629 16 N s 225 7.879211 9 C py 97 -6.537850 4 C s 223 -5.558651 9 C s 196 -5.357677 8 C py 169 -5.220836 7 C s 194 -4.673219 8 C s 254 4.434177 10 C py 397 -4.407699 15 O s Vector 291 Occ=0.000000D+00 E= 1.736027D+00 MO Center= 2.5D-01, -7.9D-01, -1.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 16.445435 9 C s 194 -13.046754 8 C s 310 -10.320212 12 N s 253 9.329022 10 C px 224 -7.778498 9 C px 195 -7.624519 8 C px 225 -7.226548 9 C py 252 -6.287809 10 C s 397 5.515539 15 O s 39 5.070025 2 N s Vector 292 Occ=0.000000D+00 E= 1.740975D+00 MO Center= 9.7D-02, -7.9D-01, -8.1D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.840114 5 C s 97 -9.545565 4 C s 281 7.790362 11 C s 39 5.361457 2 N s 103 4.184753 4 C py 122 -4.204597 5 C s 43 4.027763 2 N s 287 -4.038655 11 C py 536 -3.942316 22 H s 140 -3.160719 5 C dxx Vector 293 Occ=0.000000D+00 E= 1.761573D+00 MO Center= -9.0D-01, -1.8D-01, -5.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 13.448740 10 C s 223 -9.944113 9 C s 225 8.042290 9 C py 194 7.653411 8 C s 98 -6.284533 4 C px 253 -6.222691 10 C px 283 -6.194086 11 C py 397 -5.822382 15 O s 196 -5.606191 8 C py 126 -4.846265 5 C s Vector 294 Occ=0.000000D+00 E= 1.775438D+00 MO Center= -7.2D-01, -6.0D-02, -7.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 7.762081 8 C py 225 -7.320284 9 C py 254 -7.220232 10 C py 97 5.899834 4 C s 224 5.492307 9 C px 169 -4.787982 7 C s 281 -4.398869 11 C s 223 4.210817 9 C s 197 4.115090 8 C pz 195 4.034340 8 C px Vector 295 Occ=0.000000D+00 E= 1.797169D+00 MO Center= 2.0D-01, 5.9D-01, 2.0D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.405590 4 C s 281 -7.615256 11 C s 169 -6.392806 7 C s 282 4.796361 11 C px 427 -4.815729 16 N px 98 4.743980 4 C px 430 -4.230958 16 N s 130 4.106952 5 C s 43 -4.082663 2 N s 194 4.022380 8 C s Vector 296 Occ=0.000000D+00 E= 1.804762D+00 MO Center= -2.3D-01, 3.6D-02, -1.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 22.091012 5 C s 122 -7.455151 5 C s 39 -5.719398 2 N s 140 -5.363033 5 C dxx 165 -4.829651 7 C s 127 4.624541 5 C px 99 -4.225486 4 C py 145 -4.114522 5 C dzz 310 -3.818904 12 N s 143 -3.650988 5 C dyy Vector 297 Occ=0.000000D+00 E= 1.818260D+00 MO Center= -8.0D-01, -2.9D-01, -6.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.418572 11 C s 223 5.607425 9 C s 224 -5.335473 9 C px 195 -5.207323 8 C px 253 5.029457 10 C px 310 -5.053381 12 N s 131 -4.248857 5 C px 196 -3.899752 8 C py 98 -3.546913 4 C px 126 -3.557816 5 C s Vector 298 Occ=0.000000D+00 E= 1.826133D+00 MO Center= 1.1D+00, -1.9D-02, 3.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.534124 11 C s 97 -4.979035 4 C s 310 -4.701187 12 N s 224 -4.657382 9 C px 252 -4.508943 10 C s 254 4.287552 10 C py 253 4.217029 10 C px 195 -3.774151 8 C px 126 3.592422 5 C s 283 3.441127 11 C py Vector 299 Occ=0.000000D+00 E= 1.843355D+00 MO Center= -9.0D-02, 1.2D-01, -4.7D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.473746 9 C s 426 -7.020513 16 N s 97 -6.297423 4 C s 225 -5.731322 9 C py 195 -5.107850 8 C px 196 4.745699 8 C py 252 -4.625021 10 C s 397 3.771352 15 O s 310 -3.457748 12 N s 428 3.232420 16 N py Vector 300 Occ=0.000000D+00 E= 1.857683D+00 MO Center= -1.0D+00, -4.7D-02, -1.0D+00, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 15.499493 7 C s 126 -12.578940 5 C s 161 -7.331061 7 C s 223 5.392260 9 C s 182 -5.357948 7 C dyy 122 5.050802 5 C s 179 -4.825290 7 C dxx 102 4.330482 4 C px 129 4.139992 5 C pz 168 4.141123 7 C pz Vector 301 Occ=0.000000D+00 E= 1.864715D+00 MO Center= -2.2D-01, 1.7D-01, -5.1D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.130298 5 C s 252 6.064609 10 C s 122 -3.642807 5 C s 140 -3.056069 5 C dxx 311 2.621157 12 N px 426 -2.407105 16 N s 145 -2.368209 5 C dzz 225 2.328255 9 C py 310 -2.129690 12 N s 41 -2.100931 2 N py Vector 302 Occ=0.000000D+00 E= 1.892374D+00 MO Center= 2.1D-02, -4.0D-03, 4.2D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.800970 9 C s 126 8.621598 5 C s 281 7.217168 11 C s 253 5.917898 10 C px 195 -5.040566 8 C px 310 -5.040404 12 N s 196 4.954311 8 C py 225 -4.917125 9 C py 426 -4.882509 16 N s 397 4.001667 15 O s Vector 303 Occ=0.000000D+00 E= 1.919796D+00 MO Center= -9.1D-01, -4.3D-01, -5.8D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.490455 5 C s 194 -7.244169 8 C s 223 6.861919 9 C s 165 -5.889168 7 C s 252 -5.198182 10 C s 253 4.224528 10 C px 97 -4.165563 4 C s 281 4.134663 11 C s 161 3.983805 7 C s 225 -3.462262 9 C py Vector 304 Occ=0.000000D+00 E= 1.953025D+00 MO Center= -1.9D-02, -1.1D+00, -1.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 11.821843 10 C px 194 -11.742384 8 C s 310 -11.363400 12 N s 126 10.898232 5 C s 97 -8.465573 4 C s 223 8.236142 9 C s 39 6.506178 2 N s 99 6.295897 4 C py 311 5.968944 12 N px 225 -5.917465 9 C py Vector 305 Occ=0.000000D+00 E= 1.965661D+00 MO Center= 7.8D-01, 2.3D-02, 2.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.975625 5 C s 165 -4.362425 7 C s 39 -4.204869 2 N s 97 -4.147257 4 C s 122 -4.028776 5 C s 310 -4.044047 12 N s 314 3.787838 12 N s 43 3.721620 2 N s 140 -3.693870 5 C dxx 253 -3.588956 10 C px Vector 306 Occ=0.000000D+00 E= 1.977797D+00 MO Center= 1.4D+00, -1.0D-01, 4.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.323960 11 C s 252 -6.291246 10 C s 196 5.751913 8 C py 312 -5.262521 12 N py 254 4.707182 10 C py 39 4.076640 2 N s 97 -3.956663 4 C s 426 -3.622276 16 N s 368 -3.337734 14 O s 339 3.259314 13 O s Vector 307 Occ=0.000000D+00 E= 1.992140D+00 MO Center= 5.0D-01, 1.2D-01, 2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.113200 9 C s 426 -9.458832 16 N s 195 -8.046741 8 C px 196 7.824009 8 C py 428 5.431865 16 N py 225 -5.134070 9 C py 252 -4.900681 10 C s 99 3.725224 4 C py 40 3.200539 2 N px 194 -3.143674 8 C s Vector 308 Occ=0.000000D+00 E= 2.018961D+00 MO Center= 3.8D-01, -8.2D-01, 1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 -11.403558 12 N s 281 11.012086 11 C s 126 -8.291956 5 C s 39 -6.655707 2 N s 98 -6.120155 4 C px 314 5.138189 12 N s 169 4.307905 7 C s 253 3.974674 10 C px 254 3.980992 10 C py 41 -3.599358 2 N py Vector 309 Occ=0.000000D+00 E= 2.027401D+00 MO Center= -5.3D-01, -2.9D-01, -1.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 16.140087 16 N s 223 -10.303829 9 C s 196 -8.267947 8 C py 39 -7.893646 2 N s 225 7.048474 9 C py 195 6.264725 8 C px 253 -5.341798 10 C px 252 5.215882 10 C s 99 -4.726030 4 C py 310 4.635120 12 N s Vector 310 Occ=0.000000D+00 E= 2.049305D+00 MO Center= -9.6D-01, -6.5D-01, -2.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.865904 2 N s 426 -9.487888 16 N s 281 8.202696 11 C s 196 6.256619 8 C py 98 -5.786893 4 C px 97 -5.743369 4 C s 99 5.563808 4 C py 43 -5.351576 2 N s 282 -5.003701 11 C px 40 4.174754 2 N px Vector 311 Occ=0.000000D+00 E= 2.055238D+00 MO Center= -5.7D-02, -7.5D-01, -7.6D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 16.147151 2 N s 310 -14.891893 12 N s 426 9.921855 16 N s 43 -7.665933 2 N s 253 6.451431 10 C px 169 -6.295262 7 C s 98 5.396839 4 C px 97 -5.172576 4 C s 41 5.087020 2 N py 130 4.867217 5 C s Vector 312 Occ=0.000000D+00 E= 2.071280D+00 MO Center= -5.1D-01, 5.4D-01, -1.1D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.502274 9 C s 195 -9.679172 8 C px 39 6.568593 2 N s 194 -5.785477 8 C s 99 5.740564 4 C py 126 -4.750042 5 C s 224 -4.609781 9 C px 428 4.145009 16 N py 254 -4.054715 10 C py 43 -3.633389 2 N s Vector 313 Occ=0.000000D+00 E= 2.083161D+00 MO Center= -6.7D-01, 4.0D-01, -1.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 14.053056 16 N s 281 12.031395 11 C s 98 -8.437609 4 C px 128 7.573340 5 C py 194 -7.429288 8 C s 430 -6.072877 16 N s 39 -5.331907 2 N s 100 -4.173224 4 C pz 195 3.855622 8 C px 282 -3.674966 11 C px Vector 314 Occ=0.000000D+00 E= 2.092728D+00 MO Center= -1.1D-01, 3.1D-01, 5.0D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.798960 11 C s 310 6.823896 12 N s 254 6.310811 10 C py 128 -5.704479 5 C py 195 -5.589901 8 C px 283 4.567325 11 C py 126 -4.361962 5 C s 99 -4.092710 4 C py 97 -3.978399 4 C s 194 3.997803 8 C s Vector 315 Occ=0.000000D+00 E= 2.108026D+00 MO Center= -2.2D-02, 9.4D-01, 2.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.847851 11 C s 169 -6.037628 7 C s 98 -5.757173 4 C px 253 4.651745 10 C px 195 -4.339654 8 C px 224 -4.308750 9 C px 126 -3.883554 5 C s 196 -3.898106 8 C py 223 3.790523 9 C s 130 3.747533 5 C s Vector 316 Occ=0.000000D+00 E= 2.121686D+00 MO Center= -2.6D-01, 8.3D-01, 5.4D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 7.674000 5 C py 97 6.690300 4 C s 254 -4.975707 10 C py 401 4.907088 15 O s 281 -4.849466 11 C s 546 -4.570663 23 H s 99 4.123036 4 C py 194 -4.038669 8 C s 196 3.928124 8 C py 225 -3.844101 9 C py Vector 317 Occ=0.000000D+00 E= 2.144942D+00 MO Center= -2.9D-01, 7.4D-01, 7.3D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.972569 5 C s 169 7.442350 7 C s 310 7.133201 12 N s 196 6.722229 8 C py 99 -5.377410 4 C py 223 -4.682581 9 C s 127 4.523168 5 C px 426 -3.717108 16 N s 129 3.663971 5 C pz 253 -3.606845 10 C px Vector 318 Occ=0.000000D+00 E= 2.147595D+00 MO Center= 9.1D-02, 6.0D-01, 1.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.491649 12 N s 196 6.416814 8 C py 126 6.123869 5 C s 129 4.766807 5 C pz 225 -4.282762 9 C py 39 3.976516 2 N s 314 -3.808248 12 N s 98 3.561817 4 C px 252 -3.531724 10 C s 427 -3.279924 16 N px Vector 319 Occ=0.000000D+00 E= 2.175854D+00 MO Center= 9.9D-01, -1.2D+00, 4.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.619442 7 C s 98 -2.693437 4 C px 252 2.528656 10 C s 295 2.514629 11 C dxx 269 -2.389129 10 C dyy 298 -2.264569 11 C dyy 112 -2.241678 4 C dxy 267 2.077937 10 C dxy 130 -2.050537 5 C s 297 2.018871 11 C dxz Vector 320 Occ=0.000000D+00 E= 2.220726D+00 MO Center= 2.1D-01, 7.2D-01, 2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.961581 11 C s 98 -3.852759 4 C px 97 -3.783470 4 C s 282 -3.409235 11 C px 426 2.920831 16 N s 310 -2.783228 12 N s 253 2.695868 10 C px 39 -2.349711 2 N s 196 -2.039888 8 C py 100 -1.968215 4 C pz Vector 321 Occ=0.000000D+00 E= 2.224606D+00 MO Center= -3.3D-01, -1.9D+00, -1.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.750086 9 C s 195 -3.428826 8 C px 281 -3.165767 11 C s 194 -3.149893 8 C s 254 -3.138870 10 C py 225 -2.132205 9 C py 196 1.921776 8 C py 426 -1.852939 16 N s 112 -1.726998 4 C dxy 126 1.555497 5 C s Vector 322 Occ=0.000000D+00 E= 2.272606D+00 MO Center= 5.0D-01, -3.0D-01, 2.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.739362 11 C s 97 -5.625843 4 C s 535 4.800559 22 H s 39 -4.632562 2 N s 296 4.655021 11 C dxy 254 4.048180 10 C py 283 3.636650 11 C py 298 -3.193820 11 C dyy 99 -3.032842 4 C py 112 2.963035 4 C dxy Vector 323 Occ=0.000000D+00 E= 2.311183D+00 MO Center= -3.5D-01, 1.2D+00, 1.9D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 16.155988 16 N s 196 -6.709217 8 C py 126 -6.276817 5 C s 401 -5.068261 15 O s 225 4.981521 9 C py 535 4.534553 22 H s 422 -3.889601 16 N s 296 3.756620 11 C dxy 223 -3.677797 9 C s 266 3.659588 10 C dxx Vector 324 Occ=0.000000D+00 E= 2.329244D+00 MO Center= -1.4D-01, 2.1D-01, 1.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.727511 2 N s 238 -3.547469 9 C dxy 266 2.615795 10 C dxx 169 -2.432917 7 C s 310 2.441716 12 N s 209 -2.331662 8 C dxy 43 -2.224296 2 N s 53 -2.132580 2 N dxx 56 -1.878401 2 N dyy 130 1.851497 5 C s Vector 325 Occ=0.000000D+00 E= 2.347731D+00 MO Center= 8.7D-01, 1.4D-01, 4.8D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 5.253560 16 N s 310 4.452572 12 N s 225 4.249803 9 C py 535 -4.099689 22 H s 196 -3.794426 8 C py 43 -3.325039 2 N s 401 -3.334460 15 O s 39 -2.988071 2 N s 298 2.933384 11 C dyy 169 -2.849148 7 C s Vector 326 Occ=0.000000D+00 E= 2.365111D+00 MO Center= 8.6D-03, 1.0D+00, 3.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 2.591879 12 N s 97 -2.180846 4 C s 281 1.672739 11 C s 430 -1.675404 16 N s 169 -1.536885 7 C s 535 1.499361 22 H s 324 -1.462102 12 N dxx 43 1.375901 2 N s 209 1.370384 8 C dxy 238 1.317618 9 C dxy Vector 327 Occ=0.000000D+00 E= 2.378569D+00 MO Center= -2.1D-01, -1.5D+00, -9.7D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.503080 7 C s 535 2.970898 22 H s 133 2.388091 5 C pz 296 2.379505 11 C dxy 130 -2.266530 5 C s 426 2.239510 16 N s 43 2.225147 2 N s 266 2.197179 10 C dxx 298 -2.191210 11 C dyy 112 1.832649 4 C dxy Vector 328 Occ=0.000000D+00 E= 2.423036D+00 MO Center= 4.7D-01, 2.4D-01, 3.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.004349 12 N s 281 -3.552887 11 C s 324 -2.731428 12 N dxx 327 -2.645296 12 N dyy 306 -2.373261 12 N s 314 2.382493 12 N s 426 -2.195871 16 N s 43 -2.078778 2 N s 266 2.070213 10 C dxx 372 -2.026463 14 O s Vector 329 Occ=0.000000D+00 E= 2.435464D+00 MO Center= 7.6D-01, -5.9D-01, 2.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.095672 2 N s 223 4.803852 9 C s 310 -3.728386 12 N s 194 -3.390947 8 C s 126 -3.024736 5 C s 99 2.754854 4 C py 53 -2.551972 2 N dxx 56 -2.149306 2 N dyy 195 -2.042245 8 C px 253 2.031247 10 C px Vector 330 Occ=0.000000D+00 E= 2.472362D+00 MO Center= -3.8D-01, 1.5D+00, 2.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.491536 9 C s 455 3.430651 17 O s 440 -2.776110 16 N dxx 209 -2.735328 8 C dxy 310 -2.701812 12 N s 238 -2.564297 9 C dxy 126 2.496346 5 C s 211 2.486070 8 C dyy 43 -2.393423 2 N s 399 -2.293221 15 O py Vector 331 Occ=0.000000D+00 E= 2.509019D+00 MO Center= 8.0D-01, 1.1D+00, 5.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 13.427896 15 O s 426 -7.145021 16 N s 225 -7.027312 9 C py 310 -5.266196 12 N s 196 5.056649 8 C py 398 -4.586552 15 O px 252 -4.302481 10 C s 240 -3.905942 9 C dyy 430 3.449123 16 N s 545 -3.420548 23 H s Vector 332 Occ=0.000000D+00 E= 2.565281D+00 MO Center= -6.3D-01, 1.1D+00, 5.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.966064 5 C s 455 -4.763944 17 O s 296 4.176114 11 C dxy 194 -3.979428 8 C s 99 -3.945208 4 C py 39 -3.730946 2 N s 283 3.379404 11 C py 112 3.295482 4 C dxy 238 -3.208755 9 C dxy 281 3.096326 11 C s Vector 333 Occ=0.000000D+00 E= 2.583056D+00 MO Center= 8.2D-01, 2.3D-01, 4.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 9.317693 15 O s 545 -3.485535 23 H s 225 -3.412887 9 C py 368 3.324378 14 O s 252 -3.273346 10 C s 267 -3.285631 10 C dxy 219 -3.234922 9 C s 398 -3.136460 15 O px 430 3.150676 16 N s 310 -2.554834 12 N s Vector 334 Occ=0.000000D+00 E= 2.616521D+00 MO Center= 3.0D-01, 1.5D+00, 4.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 6.554455 9 C py 194 5.553537 8 C s 397 -5.508492 15 O s 223 -5.154207 9 C s 401 -4.700131 15 O s 455 4.526691 17 O s 195 4.390880 8 C px 224 4.156263 9 C px 430 4.099564 16 N s 399 3.974830 15 O py Vector 335 Occ=0.000000D+00 E= 2.626685D+00 MO Center= 1.7D+00, 4.4D-01, 6.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 5.977886 13 O s 455 -4.866029 17 O s 430 -4.703948 16 N s 310 -4.679807 12 N s 314 4.105514 12 N s 426 4.015784 16 N s 368 3.810555 14 O s 311 -3.268015 12 N px 397 -2.976367 15 O s 341 -2.814060 13 O py Vector 336 Occ=0.000000D+00 E= 2.641916D+00 MO Center= -1.0D+00, -9.0D-01, -1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.892473 2 N s 68 -6.141597 3 O s 43 -5.585486 2 N s 169 -5.577963 7 C s 10 -4.442861 1 O s 97 -3.426290 4 C s 126 3.160418 5 C s 69 -2.988354 3 O px 130 2.915890 5 C s 455 -2.458706 17 O s Vector 337 Occ=0.000000D+00 E= 2.655144D+00 MO Center= 7.1D-01, 6.0D-01, 3.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.507646 13 O s 39 4.498094 2 N s 455 4.456384 17 O s 223 -4.174789 9 C s 43 -3.788851 2 N s 312 -3.777036 12 N py 68 -3.510971 3 O s 430 3.522016 16 N s 428 -3.502505 16 N py 10 -3.124098 1 O s Vector 338 Occ=0.000000D+00 E= 2.657965D+00 MO Center= 1.5D+00, -2.7D-01, 7.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 7.585265 14 O s 312 5.406218 12 N py 126 3.803018 5 C s 254 -3.707072 10 C py 370 3.485306 14 O py 484 -3.473802 18 O s 455 3.029573 17 O s 339 -3.012150 13 O s 10 -2.973638 1 O s 195 2.917820 8 C px Vector 339 Occ=0.000000D+00 E= 2.679225D+00 MO Center= -8.1D-01, 9.6D-01, 2.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 7.544305 18 O s 223 7.479998 9 C s 195 -6.522243 8 C px 426 -6.309194 16 N s 427 4.993790 16 N px 368 4.453708 14 O s 169 4.030170 7 C s 455 -3.970724 17 O s 485 3.899495 18 O px 128 -3.827013 5 C py Vector 340 Occ=0.000000D+00 E= 2.692453D+00 MO Center= -1.1D+00, -2.4D+00, -4.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.104980 1 O s 68 -7.782510 3 O s 40 -7.641434 2 N px 98 6.599350 4 C px 126 6.063715 5 C s 281 -6.012258 11 C s 41 5.281408 2 N py 169 -4.837012 7 C s 12 4.035758 1 O py 69 -3.499914 3 O px Vector 341 Occ=0.000000D+00 E= 2.711155D+00 MO Center= -8.2D-01, 7.4D-01, -7.3D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.059860 8 C s 430 -7.280046 16 N s 484 -5.849895 18 O s 126 -4.499977 5 C s 97 4.314655 4 C s 223 -4.262852 9 C s 427 -4.164720 16 N px 459 4.047713 17 O s 296 3.815569 11 C dxy 314 3.694382 12 N s Vector 342 Occ=0.000000D+00 E= 2.783681D+00 MO Center= 3.6D-01, 8.6D-01, 1.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.700435 9 C s 281 5.623241 11 C s 314 -4.951660 12 N s 238 4.871105 9 C dxy 97 -4.709849 4 C s 209 3.856996 8 C dxy 257 3.786028 10 C px 252 -3.671915 10 C s 195 -3.378783 8 C px 253 3.156453 10 C px Vector 343 Occ=0.000000D+00 E= 2.800130D+00 MO Center= -1.9D-01, -1.3D+00, -4.5D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.690145 2 N s 281 -4.624690 11 C s 72 -3.405647 3 O s 267 2.986212 10 C dxy 112 2.941501 4 C dxy 39 2.873019 2 N s 98 2.660903 4 C px 14 -2.623953 1 O s 283 -2.546185 11 C py 252 2.500063 10 C s Vector 344 Occ=0.000000D+00 E= 2.817681D+00 MO Center= 1.4D+00, 2.7D-01, 5.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.823724 16 N s 314 -4.411090 12 N s 426 4.071254 16 N s 310 -3.096249 12 N s 277 -2.822356 11 C s 459 -2.764696 17 O s 196 -2.707672 8 C py 311 2.460308 12 N px 253 2.328330 10 C px 372 2.293205 14 O s Vector 345 Occ=0.000000D+00 E= 2.828508D+00 MO Center= 5.3D-01, -5.0D-01, 2.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.581594 4 C s 223 -5.465185 9 C s 39 -4.396586 2 N s 169 4.091545 7 C s 194 3.442413 8 C s 430 3.384746 16 N s 314 3.365776 12 N s 267 3.216275 10 C dxy 43 -3.103195 2 N s 195 2.804016 8 C px Vector 346 Occ=0.000000D+00 E= 2.903890D+00 MO Center= -4.8D-01, 5.1D-01, -1.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.537746 15 O s 169 5.614443 7 C s 426 -4.862007 16 N s 281 -4.812721 11 C s 43 4.658361 2 N s 39 4.563491 2 N s 225 -4.523304 9 C py 254 -3.989366 10 C py 72 -3.529993 3 O s 223 3.475635 9 C s Vector 347 Occ=0.000000D+00 E= 2.930229D+00 MO Center= -1.0D+00, 6.3D-01, -7.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.310865 5 C s 169 6.553862 7 C s 426 4.539875 16 N s 133 3.976211 5 C pz 130 -3.855009 5 C s 430 3.753421 16 N s 397 -3.614166 15 O s 488 -2.732368 18 O s 223 -2.584453 9 C s 199 2.480338 8 C px Vector 348 Occ=0.000000D+00 E= 2.945415D+00 MO Center= -1.0D-01, -2.8D-01, -3.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.317787 5 C s 169 -6.270494 7 C s 430 -5.402361 16 N s 224 4.608353 9 C px 195 4.353876 8 C px 130 4.117431 5 C s 223 -3.999347 9 C s 43 -3.921380 2 N s 199 -3.903076 8 C px 133 -3.607972 5 C pz Vector 349 Occ=0.000000D+00 E= 2.978605D+00 MO Center= -4.8D-01, -4.0D-02, -8.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.906849 5 C s 281 -7.267742 11 C s 194 -6.309189 8 C s 98 5.324444 4 C px 169 -3.978818 7 C s 282 3.695620 11 C px 196 3.437120 8 C py 130 3.148053 5 C s 505 2.677395 19 H s 43 -2.611938 2 N s Vector 350 Occ=0.000000D+00 E= 3.027184D+00 MO Center= -4.2D-01, 1.7D-01, -8.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.690876 5 C s 97 -6.143515 4 C s 430 -5.092313 16 N s 132 3.967056 5 C py 99 -3.277612 4 C py 128 -3.158250 5 C py 169 -2.969901 7 C s 525 2.952736 21 H s 488 2.687297 18 O s 397 2.595280 15 O s Vector 351 Occ=0.000000D+00 E= 3.032886D+00 MO Center= 4.0D-01, 8.4D-01, 3.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 4.349457 23 H s 43 2.426854 2 N s 430 -2.307762 16 N s 200 2.084761 8 C py 455 1.942386 17 O s 252 -1.904554 10 C s 397 -1.826697 15 O s 545 -1.827088 23 H s 195 -1.784853 8 C px 310 1.610384 12 N s Vector 352 Occ=0.000000D+00 E= 3.050010D+00 MO Center= 1.1D-01, 3.1D-01, 3.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.648786 9 C s 281 -4.527700 11 C s 254 -4.145527 10 C py 546 -3.883042 23 H s 283 -2.892675 11 C py 225 -2.774140 9 C py 426 -2.768057 16 N s 99 2.553491 4 C py 39 2.364334 2 N s 169 -2.273304 7 C s Vector 353 Occ=0.000000D+00 E= 3.054497D+00 MO Center= 1.3D-02, 4.0D-01, -6.8D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.083427 5 C s 194 -3.416110 8 C s 252 -3.137504 10 C s 281 3.044707 11 C s 223 2.762919 9 C s 14 -2.321621 1 O s 97 -2.222506 4 C s 225 -2.207487 9 C py 196 2.161390 8 C py 132 -2.137291 5 C py Vector 354 Occ=0.000000D+00 E= 3.079946D+00 MO Center= -2.9D-01, -7.8D-02, -1.0D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.957188 7 C s 126 -5.511880 5 C s 281 4.652163 11 C s 194 4.541851 8 C s 130 -3.847385 5 C s 515 3.421284 20 H s 98 -3.355426 4 C px 43 3.326222 2 N s 430 2.793506 16 N s 426 -2.757769 16 N s Vector 355 Occ=0.000000D+00 E= 3.142156D+00 MO Center= 5.4D-02, 2.6D-01, -1.4D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.834238 9 C s 281 4.210548 11 C s 252 -3.531855 10 C s 14 -3.342677 1 O s 253 2.670192 10 C px 44 2.641634 2 N px 97 -2.530286 4 C s 286 2.442535 11 C px 455 -2.155754 17 O s 147 2.109334 6 H s Vector 356 Occ=0.000000D+00 E= 3.161326D+00 MO Center= -2.1D-01, -5.0D-01, -4.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.185146 4 C s 281 -5.205678 11 C s 194 4.359952 8 C s 535 -3.040659 22 H s 372 2.878697 14 O s 126 -2.859707 5 C s 253 -2.695050 10 C px 277 2.684897 11 C s 252 2.639435 10 C s 310 2.518202 12 N s Vector 357 Occ=0.000000D+00 E= 3.186047D+00 MO Center= 7.4D-02, -9.8D-02, -1.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.495286 11 C s 126 -2.075305 5 C s 252 -2.027949 10 C s 254 1.934575 10 C py 316 -1.712224 12 N py 283 1.608325 11 C py 515 -1.565773 20 H s 197 -1.393744 8 C pz 372 -1.391133 14 O s 224 -1.367435 9 C px Vector 358 Occ=0.000000D+00 E= 3.205692D+00 MO Center= -6.6D-01, -8.8D-02, -4.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.051185 5 C s 97 -7.735526 4 C s 194 -6.695689 8 C s 281 5.612149 11 C s 252 -5.339550 10 C s 283 3.584382 11 C py 99 -3.519502 4 C py 165 3.329575 7 C s 147 -3.163866 6 H s 14 -3.120165 1 O s Vector 359 Occ=0.000000D+00 E= 3.290427D+00 MO Center= -9.5D-01, -3.5D-02, -9.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.072034 11 C s 430 -3.837157 16 N s 147 -3.496277 6 H s 252 -3.450748 10 C s 165 -3.117612 7 C s 169 -2.873289 7 C s 223 2.739351 9 C s 127 -2.538016 5 C px 455 -2.485601 17 O s 97 -2.388471 4 C s Vector 360 Occ=0.000000D+00 E= 3.304375D+00 MO Center= -7.4D-01, 1.9D-01, -8.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.787792 16 N s 43 -4.513208 2 N s 126 3.678078 5 C s 459 -3.571717 17 O s 455 3.387306 17 O s 72 3.160176 3 O s 200 -3.171687 8 C py 488 -2.886912 18 O s 68 -2.526221 3 O s 426 -2.420592 16 N s Vector 361 Occ=0.000000D+00 E= 3.305864D+00 MO Center= -3.0D-01, -6.2D-01, -7.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.540087 5 C s 43 5.344706 2 N s 165 -4.183102 7 C s 72 -3.379372 3 O s 10 2.875105 1 O s 515 2.613730 20 H s 397 2.445539 15 O s 314 2.424005 12 N s 14 -2.268942 1 O s 372 -2.173252 14 O s Vector 362 Occ=0.000000D+00 E= 3.339241D+00 MO Center= 4.7D-01, 6.0D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 8.687687 12 N s 343 -8.586639 13 O s 430 -8.168007 16 N s 126 -6.121867 5 C s 455 -6.118453 17 O s 43 -5.993639 2 N s 459 5.851553 17 O s 339 5.790539 13 O s 14 4.973661 1 O s 10 -4.315664 1 O s Vector 363 Occ=0.000000D+00 E= 3.344951D+00 MO Center= -2.1D-01, -4.7D-01, -7.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.979622 2 N s 314 -5.575518 12 N s 372 4.174319 14 O s 10 4.129260 1 O s 14 -4.107265 1 O s 368 -3.920503 14 O s 430 -2.800914 16 N s 72 -2.784931 3 O s 68 2.586947 3 O s 339 -2.405765 13 O s Vector 364 Occ=0.000000D+00 E= 3.369977D+00 MO Center= -1.4D-01, 4.7D-01, -2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.152700 17 O s 343 7.199454 13 O s 455 -7.183860 17 O s 430 -6.607450 16 N s 72 6.272355 3 O s 43 -5.647943 2 N s 339 -5.569293 13 O s 68 -5.345303 3 O s 314 -4.476047 12 N s 316 -3.980291 12 N py Vector 365 Occ=0.000000D+00 E= 3.388271D+00 MO Center= 7.9D-01, -1.0D+00, 2.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 8.634690 14 O s 14 7.675956 1 O s 72 -7.528396 3 O s 368 -7.308296 14 O s 44 -5.123383 2 N px 459 5.099684 17 O s 68 4.972655 3 O s 343 -4.721006 13 O s 316 4.578866 12 N py 10 -4.518542 1 O s Vector 366 Occ=0.000000D+00 E= 3.392472D+00 MO Center= -7.5D-01, 1.2D+00, -1.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 11.779153 18 O s 484 -8.865160 18 O s 431 5.715721 16 N px 459 -5.494055 17 O s 430 -5.438669 16 N s 397 -5.118975 15 O s 43 4.444185 2 N s 343 -3.381788 13 O s 372 3.113568 14 O s 169 3.088897 7 C s Vector 367 Occ=0.000000D+00 E= 3.393676D+00 MO Center= 2.3D-01, -1.3D+00, 4.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -11.710302 3 O s 14 10.986558 1 O s 343 9.872070 13 O s 372 -9.144923 14 O s 44 -8.347677 2 N px 316 -8.153877 12 N py 68 8.089767 3 O s 10 -7.608848 1 O s 339 -6.509096 13 O s 368 5.938145 14 O s Vector 368 Occ=0.000000D+00 E= 3.408293D+00 MO Center= 2.3D-01, 2.6D-02, 8.5D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.845355 5 C s 314 -6.526629 12 N s 484 -6.448090 18 O s 488 6.333927 18 O s 281 5.225257 11 C s 430 -4.806989 16 N s 43 -4.612409 2 N s 72 4.379245 3 O s 196 4.345784 8 C py 397 4.114295 15 O s Vector 369 Occ=0.000000D+00 E= 3.420319D+00 MO Center= -3.6D-01, -6.8D-02, -7.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.959422 17 O s 455 -6.716636 17 O s 488 -5.869916 18 O s 72 -5.021055 3 O s 397 -4.814501 15 O s 252 4.691386 10 C s 430 -4.710875 16 N s 432 -4.564447 16 N py 68 4.315218 3 O s 431 -4.233726 16 N px Vector 370 Occ=0.000000D+00 E= 3.438977D+00 MO Center= 1.8D-01, 1.7D-01, -8.6D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.981749 2 N s 397 3.792346 15 O s 132 -3.670227 5 C py 343 3.577670 13 O s 126 -3.509971 5 C s 223 3.473094 9 C s 103 3.185832 4 C py 225 -3.166973 9 C py 339 -2.882954 13 O s 459 2.858244 17 O s Vector 371 Occ=0.000000D+00 E= 3.444302D+00 MO Center= 2.4D-01, -4.8D-01, 9.1D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.722851 1 O s 281 6.620836 11 C s 10 -5.334050 1 O s 43 -5.121474 2 N s 314 -4.660711 12 N s 372 4.626915 14 O s 223 4.119032 9 C s 103 -3.195404 4 C py 97 -3.081941 4 C s 368 -2.848591 14 O s Vector 372 Occ=0.000000D+00 E= 3.473232D+00 MO Center= 5.2D-01, -2.3D-01, 6.9D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.356058 5 C s 196 4.592682 8 C py 484 -4.551652 18 O s 314 4.504486 12 N s 252 -4.463563 10 C s 488 3.847792 18 O s 459 -3.476317 17 O s 194 -3.399256 8 C s 455 3.254676 17 O s 397 3.198945 15 O s Vector 373 Occ=0.000000D+00 E= 3.478238D+00 MO Center= 2.4D-01, 2.1D-01, 1.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 -8.685762 15 O s 194 7.995814 8 C s 430 -4.706166 16 N s 225 4.554140 9 C py 281 -4.416166 11 C s 459 4.214422 17 O s 97 -3.717818 4 C s 223 -3.713809 9 C s 43 3.658270 2 N s 252 3.506911 10 C s Vector 374 Occ=0.000000D+00 E= 3.499543D+00 MO Center= -2.1D-01, -4.9D-01, -3.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.848584 11 C s 252 -7.171654 10 C s 97 -7.033312 4 C s 430 5.257105 16 N s 283 5.159585 11 C py 194 -4.611433 8 C s 99 -4.350255 4 C py 397 4.155630 15 O s 253 3.958627 10 C px 254 3.307015 10 C py Vector 375 Occ=0.000000D+00 E= 3.510176D+00 MO Center= -1.8D-01, 1.3D-01, -1.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.462945 16 N s 223 -4.358288 9 C s 397 -4.275198 15 O s 43 -3.782829 2 N s 224 3.616276 9 C px 195 3.585025 8 C px 372 3.337586 14 O s 14 2.912056 1 O s 200 -2.901379 8 C py 488 -2.715467 18 O s Vector 376 Occ=0.000000D+00 E= 3.546043D+00 MO Center= -2.5D-01, -1.7D-01, -4.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.950965 5 C s 169 -8.714552 7 C s 165 -8.429591 7 C s 223 -4.661866 9 C s 281 -4.637632 11 C s 130 4.474399 5 C s 133 -3.259121 5 C pz 43 -2.929138 2 N s 168 -2.941077 7 C pz 122 -2.494969 5 C s Vector 377 Occ=0.000000D+00 E= 3.560102D+00 MO Center= -3.9D-01, 2.4D-01, -1.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.739677 2 N s 281 -5.121587 11 C s 223 4.614362 9 C s 397 2.969329 15 O s 225 -2.569432 9 C py 169 2.439443 7 C s 72 -2.258786 3 O s 165 2.120010 7 C s 14 -2.095041 1 O s 314 2.061892 12 N s Vector 378 Occ=0.000000D+00 E= 3.584093D+00 MO Center= -2.0D-01, -2.0D-02, -6.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.747260 7 C s 126 -6.891871 5 C s 165 6.660753 7 C s 194 4.589561 8 C s 97 4.081777 4 C s 223 -4.087573 9 C s 130 -3.357504 5 C s 168 3.267136 7 C pz 314 3.215846 12 N s 397 -3.125695 15 O s Vector 379 Occ=0.000000D+00 E= 3.601640D+00 MO Center= 6.7D-02, -3.2D-01, -1.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.195890 5 C s 252 -11.343181 10 C s 97 -7.653153 4 C s 169 -7.136834 7 C s 281 5.233457 11 C s 283 5.141796 11 C py 99 -4.273659 4 C py 430 -4.265180 16 N s 253 4.231040 10 C px 165 -4.088191 7 C s Vector 380 Occ=0.000000D+00 E= 3.628752D+00 MO Center= 9.9D-02, -2.6D-01, -1.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.937229 5 C s 252 -5.615911 10 C s 43 -3.589065 2 N s 169 -3.531263 7 C s 430 -3.495398 16 N s 196 3.180846 8 C py 127 2.960075 5 C px 99 -2.755675 4 C py 223 2.395504 9 C s 459 2.230539 17 O s Vector 381 Occ=0.000000D+00 E= 3.648404D+00 MO Center= 1.9D-01, 1.2D-01, -1.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.117091 8 C s 128 -3.448030 5 C py 97 -3.022492 4 C s 430 -2.481541 16 N s 165 1.780146 7 C s 225 1.670566 9 C py 455 -1.675909 17 O s 200 1.612846 8 C py 99 -1.563679 4 C py 195 -1.525349 8 C px Vector 382 Occ=0.000000D+00 E= 3.664444D+00 MO Center= 1.5D-01, 5.3D-01, -3.7D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.076009 9 C s 314 -5.162439 12 N s 430 -2.993896 16 N s 257 2.817696 10 C px 343 2.477644 13 O s 126 -2.439346 5 C s 39 -2.273939 2 N s 97 -2.259586 4 C s 99 -2.249817 4 C py 339 -2.187605 13 O s Vector 383 Occ=0.000000D+00 E= 3.673160D+00 MO Center= 1.0D-02, -2.7D-01, -1.1D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.212380 11 C s 98 -3.436871 4 C px 195 -2.912165 8 C px 223 2.769948 9 C s 252 -2.657343 10 C s 165 -2.534905 7 C s 426 -2.445445 16 N s 127 2.406815 5 C px 129 -2.249371 5 C pz 10 -2.018211 1 O s Vector 384 Occ=0.000000D+00 E= 3.675817D+00 MO Center= -2.3D-01, 1.9D-01, -4.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.033665 4 C s 169 -3.585927 7 C s 165 -3.044828 7 C s 223 -2.717093 9 C s 194 2.631566 8 C s 254 2.616863 10 C py 430 -2.543034 16 N s 127 -2.452068 5 C px 14 2.345465 1 O s 282 2.319881 11 C px Vector 385 Occ=0.000000D+00 E= 3.690914D+00 MO Center= 2.9D-01, -1.7D-01, -6.6D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.761002 10 C s 126 -5.850433 5 C s 281 -4.294051 11 C s 165 -3.830449 7 C s 253 -3.298391 10 C px 127 -3.015407 5 C px 194 3.030300 8 C s 225 2.895712 9 C py 169 -2.782759 7 C s 283 -2.412299 11 C py Vector 386 Occ=0.000000D+00 E= 3.703033D+00 MO Center= -5.5D-01, -3.7D-02, -9.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.725357 7 C s 169 4.812041 7 C s 314 -3.694096 12 N s 39 3.257722 2 N s 97 -3.147267 4 C s 129 2.881059 5 C pz 196 2.671952 8 C py 43 2.536525 2 N s 130 -2.518960 5 C s 252 2.333183 10 C s Vector 387 Occ=0.000000D+00 E= 3.715685D+00 MO Center= -5.9D-02, 3.4D-03, -2.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.668072 7 C s 169 2.870625 7 C s 426 2.730608 16 N s 97 -2.398480 4 C s 397 -2.204937 15 O s 225 2.044903 9 C py 535 2.025602 22 H s 147 1.807611 6 H s 195 1.810138 8 C px 168 1.666245 7 C pz Vector 388 Occ=0.000000D+00 E= 3.720381D+00 MO Center= -2.7D-01, -2.8D-02, -8.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 5.518415 8 C s 126 -4.806142 5 C s 97 4.502448 4 C s 430 -3.757950 16 N s 252 3.394943 10 C s 165 -2.943782 7 C s 223 -2.524047 9 C s 253 -2.471881 10 C px 99 2.443381 4 C py 515 -2.415406 20 H s Vector 389 Occ=0.000000D+00 E= 3.736381D+00 MO Center= 6.3D-02, -1.9D-01, -2.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.640667 9 C s 169 -2.985076 7 C s 252 -2.861336 10 C s 254 -2.790498 10 C py 430 -2.537623 16 N s 127 -2.524075 5 C px 97 -2.343086 4 C s 282 -2.333836 11 C px 147 -2.310178 6 H s 225 -1.985510 9 C py Vector 390 Occ=0.000000D+00 E= 3.777201D+00 MO Center= -3.9D-01, -4.5D-02, -4.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.767271 10 C s 283 -3.278463 11 C py 254 -3.167470 10 C py 281 -2.344562 11 C s 282 -2.249726 11 C px 99 2.119957 4 C py 314 -2.004064 12 N s 257 1.901558 10 C px 196 1.884780 8 C py 39 1.797829 2 N s Vector 391 Occ=0.000000D+00 E= 3.783363D+00 MO Center= -9.3D-01, 5.6D-03, -1.4D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 3.650498 5 C px 430 2.914756 16 N s 166 -2.784556 7 C px 223 -2.467148 9 C s 488 -2.407347 18 O s 43 2.390248 2 N s 515 1.857848 20 H s 147 1.805400 6 H s 148 1.779398 6 H s 39 -1.727541 2 N s Vector 392 Occ=0.000000D+00 E= 3.798315D+00 MO Center= -7.2D-01, -3.5D-01, -1.2D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 4.036942 5 C py 167 -2.275282 7 C py 126 2.260379 5 C s 180 2.199397 7 C dxy 223 -1.864497 9 C s 195 1.657824 8 C px 43 -1.598172 2 N s 196 1.586505 8 C py 484 -1.592869 18 O s 97 1.537374 4 C s Vector 393 Occ=0.000000D+00 E= 3.816221D+00 MO Center= -3.6D-01, 2.1D-01, -3.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 5.510547 8 C px 223 -4.024655 9 C s 98 -3.972934 4 C px 281 3.471937 11 C s 224 3.427206 9 C px 194 3.229549 8 C s 282 -3.043293 11 C px 97 -2.872261 4 C s 197 2.681866 8 C pz 128 2.603526 5 C py Vector 394 Occ=0.000000D+00 E= 3.821157D+00 MO Center= -2.8D-02, -5.0D-01, -9.0D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.516300 9 C s 252 -6.500465 10 C s 194 -5.279318 8 C s 97 4.126804 4 C s 225 -3.371032 9 C py 253 3.368450 10 C px 397 3.144589 15 O s 283 2.865067 11 C py 98 2.757554 4 C px 126 2.737433 5 C s Vector 395 Occ=0.000000D+00 E= 3.833433D+00 MO Center= -5.9D-01, 4.5D-02, -6.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 6.448781 5 C py 97 4.309973 4 C s 126 -3.873535 5 C s 98 -3.728246 4 C px 99 3.480143 4 C py 196 3.275471 8 C py 194 -3.017115 8 C s 430 2.940557 16 N s 283 -2.539885 11 C py 223 -2.250853 9 C s Vector 396 Occ=0.000000D+00 E= 3.862538D+00 MO Center= -4.1D-01, -3.4D-01, -4.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.307373 5 C s 97 5.148943 4 C s 535 -3.160126 22 H s 99 3.076047 4 C py 128 2.325164 5 C py 129 -2.265144 5 C pz 525 2.142450 21 H s 147 2.062475 6 H s 277 2.069086 11 C s 196 -1.952981 8 C py Vector 397 Occ=0.000000D+00 E= 3.873067D+00 MO Center= -4.4D-01, -2.0D-01, -6.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.275655 8 C s 281 4.214875 11 C s 223 -3.688583 9 C s 97 -2.608233 4 C s 126 -2.477618 5 C s 254 2.229957 10 C py 183 -2.202549 7 C dyz 505 2.169671 19 H s 98 -1.900159 4 C px 296 1.899342 11 C dxy Vector 398 Occ=0.000000D+00 E= 3.895337D+00 MO Center= -4.5D-01, 6.9D-02, -2.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.538135 5 C s 252 -7.315418 10 C s 194 -5.551586 8 C s 223 5.285746 9 C s 225 -4.483776 9 C py 196 3.458971 8 C py 397 3.215813 15 O s 281 2.682553 11 C s 122 -2.460867 5 C s 253 2.396749 10 C px Vector 399 Occ=0.000000D+00 E= 3.914021D+00 MO Center= -8.6D-01, -4.5D-02, -4.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.899821 7 C s 194 9.201892 8 C s 126 -9.122778 5 C s 97 7.602142 4 C s 133 5.466088 5 C pz 130 -5.222203 5 C s 223 -4.653643 9 C s 129 -3.401328 5 C pz 147 2.771763 6 H s 172 2.463489 7 C pz Vector 400 Occ=0.000000D+00 E= 3.918914D+00 MO Center= 6.2D-02, 3.5D-01, 3.9D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.382262 4 C s 126 -5.266678 5 C s 397 4.104890 15 O s 225 -3.770298 9 C py 223 3.159104 9 C s 169 2.983762 7 C s 99 2.424767 4 C py 426 -2.271655 16 N s 130 -1.915794 5 C s 194 1.892238 8 C s Vector 401 Occ=0.000000D+00 E= 3.939361D+00 MO Center= -6.8D-01, 3.0D-01, -1.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.020717 5 C s 223 3.031871 9 C s 195 -2.574741 8 C px 43 -2.318113 2 N s 252 -2.220826 10 C s 194 -2.141910 8 C s 200 -2.066556 8 C py 98 1.768814 4 C px 104 -1.774525 4 C pz 201 1.740332 8 C pz Vector 402 Occ=0.000000D+00 E= 3.973655D+00 MO Center= 1.4D-01, 1.9D+00, 4.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 2.587131 8 C s 126 -2.197573 5 C s 223 -1.825636 9 C s 257 1.823713 10 C px 252 1.748099 10 C s 122 1.568121 5 C s 98 1.362803 4 C px 128 -1.352145 5 C py 296 1.311033 11 C dxy 281 -1.256212 11 C s Vector 403 Occ=0.000000D+00 E= 3.987546D+00 MO Center= -5.3D-01, -3.2D-01, -4.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.296362 5 C s 97 -10.248360 4 C s 194 -9.999013 8 C s 223 9.066904 9 C s 252 -8.873474 10 C s 281 6.316952 11 C s 169 -6.146723 7 C s 225 -4.784304 9 C py 196 3.458926 8 C py 133 -3.418037 5 C pz Vector 404 Occ=0.000000D+00 E= 3.995805D+00 MO Center= -5.7D-01, 3.4D-02, -5.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.433273 9 C s 97 2.161948 4 C s 131 1.978564 5 C px 122 1.939345 5 C s 238 -1.843077 9 C dxy 145 1.740279 5 C dzz 142 1.728336 5 C dxz 111 1.668179 4 C dxx 126 -1.552926 5 C s 211 -1.556271 8 C dyy Vector 405 Occ=0.000000D+00 E= 4.008045D+00 MO Center= -2.1D-01, 9.4D-02, -1.2D+00, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.700714 11 C s 225 -3.144229 9 C py 126 2.836993 5 C s 430 -2.624245 16 N s 397 2.595453 15 O s 128 2.566489 5 C py 132 2.502030 5 C py 195 2.507907 8 C px 97 -2.384356 4 C s 252 -2.032225 10 C s Vector 406 Occ=0.000000D+00 E= 4.020784D+00 MO Center= 4.3D-01, -3.5D-02, -6.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 2.958289 9 C py 426 2.758895 16 N s 112 -2.540179 4 C dxy 281 2.552844 11 C s 132 2.479257 5 C py 267 -2.377101 10 C dxy 194 -2.321661 8 C s 283 2.179195 11 C py 397 -2.083153 15 O s 99 -1.990642 4 C py Vector 407 Occ=0.000000D+00 E= 4.032353D+00 MO Center= -4.0D-01, 2.2D-01, -5.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.746046 8 C s 223 -5.119117 9 C s 126 -4.705584 5 C s 252 3.876394 10 C s 128 -2.941690 5 C py 254 2.576661 10 C py 144 -2.288050 5 C dyz 225 2.232534 9 C py 296 2.103870 11 C dxy 43 1.881713 2 N s Vector 408 Occ=0.000000D+00 E= 4.078437D+00 MO Center= -5.0D-01, -8.9D-02, -7.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.604314 7 C s 194 -2.846360 8 C s 238 -2.856200 9 C dxy 147 -2.552014 6 H s 269 -2.385526 10 C dyy 209 -2.261026 8 C dxy 142 -2.143079 5 C dxz 99 -1.925633 4 C py 252 1.897310 10 C s 212 -1.881761 8 C dyz Vector 409 Occ=0.000000D+00 E= 4.085013D+00 MO Center= -2.7D-01, 7.7D-04, -2.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.331832 11 C s 296 3.210710 11 C dxy 238 2.952425 9 C dxy 112 2.912830 4 C dxy 97 -2.804673 4 C s 196 2.773487 8 C py 252 -2.739086 10 C s 427 -2.272324 16 N px 10 -2.223516 1 O s 40 2.093256 2 N px Vector 410 Occ=0.000000D+00 E= 4.111416D+00 MO Center= 8.1D-01, -1.4D+00, 2.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 2.584709 7 C s 169 2.497967 7 C s 194 -2.198057 8 C s 281 2.107421 11 C s 130 -1.761680 5 C s 254 1.519822 10 C py 97 -1.472928 4 C s 126 1.448320 5 C s 43 1.378142 2 N s 267 1.351595 10 C dxy Vector 411 Occ=0.000000D+00 E= 4.137904D+00 MO Center= 3.5D-01, -1.6D-01, 7.6D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.777651 10 C s 238 -2.683138 9 C dxy 169 -2.346768 7 C s 281 -1.844921 11 C s 194 1.831430 8 C s 241 -1.837674 9 C dyz 267 -1.781519 10 C dxy 93 1.700826 4 C s 111 1.648101 4 C dxx 397 1.636909 15 O s Vector 412 Occ=0.000000D+00 E= 4.160993D+00 MO Center= -7.7D-01, -2.9D-02, -1.0D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.404520 11 C s 97 -3.981444 4 C s 223 -3.772322 9 C s 535 2.280439 22 H s 128 2.258181 5 C py 98 -2.108368 4 C px 169 -1.988189 7 C s 194 1.989762 8 C s 277 -1.996732 11 C s 144 1.807137 5 C dyz Vector 413 Occ=0.000000D+00 E= 4.170866D+00 MO Center= -6.5D-01, -3.1D-01, -1.0D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 2.690273 11 C dxy 254 2.530043 10 C py 194 -2.409892 8 C s 169 -2.255636 7 C s 535 2.138958 22 H s 93 -2.089514 4 C s 224 -2.074294 9 C px 97 2.056772 4 C s 195 -1.863991 8 C px 269 -1.843675 10 C dyy Vector 414 Occ=0.000000D+00 E= 4.212858D+00 MO Center= -3.8D-01, -5.0D-03, -6.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.064729 5 C s 223 -6.876301 9 C s 195 4.642639 8 C px 224 4.333633 9 C px 194 4.114206 8 C s 277 -3.566096 11 C s 269 3.320959 10 C dyy 93 3.186891 4 C s 98 3.109428 4 C px 295 -3.047666 11 C dxx Vector 415 Occ=0.000000D+00 E= 4.243513D+00 MO Center= -4.0D-01, -1.2D-01, -9.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 -3.713969 22 H s 194 3.681695 8 C s 296 -3.085150 11 C dxy 298 2.771110 11 C dyy 126 -2.328186 5 C s 223 -2.119434 9 C s 112 -1.884648 4 C dxy 127 -1.887238 5 C px 209 -1.828004 8 C dxy 114 -1.815472 4 C dyy Vector 416 Occ=0.000000D+00 E= 4.247557D+00 MO Center= -1.4D-01, -4.3D-02, -4.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.543962 11 C s 252 -7.562426 10 C s 223 7.353792 9 C s 277 -4.485119 11 C s 97 -4.015988 4 C s 126 -3.744750 5 C s 269 3.239518 10 C dyy 295 -2.813355 11 C dxx 98 -2.784204 4 C px 248 2.744048 10 C s Vector 417 Occ=0.000000D+00 E= 4.273931D+00 MO Center= -2.8D-01, -1.5D-01, -9.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.701619 11 C s 223 -1.765975 9 C s 194 1.708630 8 C s 426 -1.640543 16 N s 266 1.616845 10 C dxx 209 1.362917 8 C dxy 254 1.325435 10 C py 208 -1.310498 8 C dxx 298 -1.296660 11 C dyy 252 -1.270687 10 C s Vector 418 Occ=0.000000D+00 E= 4.290944D+00 MO Center= -1.1D+00, -2.1D-01, -1.7D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.270042 5 C s 97 -3.409791 4 C s 252 -3.315600 10 C s 196 2.657977 8 C py 165 2.550756 7 C s 296 -2.378502 11 C dxy 430 2.345931 16 N s 535 -2.294035 22 H s 128 1.985455 5 C py 197 1.859039 8 C pz Vector 419 Occ=0.000000D+00 E= 4.296063D+00 MO Center= -7.5D-01, 1.1D-01, -1.4D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.430817 7 C s 535 3.120220 22 H s 127 -2.785036 5 C px 298 -2.652837 11 C dyy 209 2.567442 8 C dxy 128 -2.151106 5 C py 190 2.117204 8 C s 131 -2.000179 5 C px 277 -1.949829 11 C s 252 1.860463 10 C s Vector 420 Occ=0.000000D+00 E= 4.306942D+00 MO Center= -3.3D-01, -4.9D-02, -1.0D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.651991 10 C s 194 -2.697824 8 C s 281 -2.135907 11 C s 97 2.111155 4 C s 535 2.092194 22 H s 169 1.724120 7 C s 296 1.705354 11 C dxy 248 -1.588298 10 C s 126 -1.561227 5 C s 209 -1.509889 8 C dxy Vector 421 Occ=0.000000D+00 E= 4.339883D+00 MO Center= -2.1D-01, -2.6D-01, -2.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -5.111932 11 C s 97 5.011936 4 C s 223 3.295643 9 C s 194 -2.390758 8 C s 252 -2.379041 10 C s 426 2.166551 16 N s 282 1.872673 11 C px 248 1.778680 10 C s 401 -1.719288 15 O s 296 -1.686887 11 C dxy Vector 422 Occ=0.000000D+00 E= 4.359966D+00 MO Center= -6.9D-01, 1.4D-02, -4.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 10.239815 10 C s 194 7.726765 8 C s 223 -7.567681 9 C s 281 -7.583940 11 C s 126 -7.270703 5 C s 97 6.466072 4 C s 99 3.554359 4 C py 196 -3.531120 8 C py 225 3.441300 9 C py 127 -3.297409 5 C px Vector 423 Occ=0.000000D+00 E= 4.380734D+00 MO Center= 3.5D-01, 1.0D+00, 1.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 4.246223 23 H s 401 -3.252730 15 O s 254 -3.095740 10 C py 224 2.866945 9 C px 459 -2.079437 17 O s 282 -1.894076 11 C px 397 -1.703739 15 O s 223 1.644401 9 C s 128 1.539610 5 C py 238 1.479175 9 C dxy Vector 424 Occ=0.000000D+00 E= 4.398218D+00 MO Center= -2.9D-01, 2.7D-01, 5.4D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.087645 8 C s 252 -2.420617 10 C s 128 -2.115038 5 C py 238 1.674604 9 C dxy 266 -1.573843 10 C dxx 240 1.526985 9 C dyy 459 -1.515479 17 O s 126 -1.303938 5 C s 546 1.263808 23 H s 169 -1.238495 7 C s Vector 425 Occ=0.000000D+00 E= 4.431612D+00 MO Center= -8.5D-01, 1.4D-01, -1.4D+00, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.447831 5 C s 97 -7.646762 4 C s 281 3.756058 11 C s 99 -3.600871 4 C py 165 3.507987 7 C s 127 3.258827 5 C px 252 -2.936481 10 C s 194 -2.825398 8 C s 169 2.739964 7 C s 546 -2.664569 23 H s Vector 426 Occ=0.000000D+00 E= 4.443226D+00 MO Center= 8.0D-02, 1.2D+00, 1.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.308080 9 C s 252 -4.128321 10 C s 281 3.740321 11 C s 97 -3.213405 4 C s 194 -3.218613 8 C s 269 -2.693764 10 C dyy 129 2.593688 5 C pz 237 2.272160 9 C dxx 225 -1.829039 9 C py 296 1.811458 11 C dxy Vector 427 Occ=0.000000D+00 E= 4.462995D+00 MO Center= -1.1D+00, 3.8D-01, -4.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.012409 8 C s 128 -5.709475 5 C py 223 -4.990418 9 C s 97 -4.793358 4 C s 196 -3.594379 8 C py 225 2.908484 9 C py 99 -2.767966 4 C py 238 -2.452214 9 C dxy 488 2.360017 18 O s 431 2.210613 16 N px Vector 428 Occ=0.000000D+00 E= 4.524770D+00 MO Center= -1.3D+00, 1.8D-01, -4.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.428261 5 C s 97 -7.300106 4 C s 194 -6.078183 8 C s 252 -5.406099 10 C s 196 4.914507 8 C py 129 4.556581 5 C pz 223 3.905820 9 C s 99 -3.813661 4 C py 127 3.794797 5 C px 122 -3.579394 5 C s Vector 429 Occ=0.000000D+00 E= 4.559931D+00 MO Center= -6.3D-01, 1.3D-01, -1.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.081472 8 C s 224 3.912267 9 C px 254 -3.313679 10 C py 223 -3.202657 9 C s 128 3.159917 5 C py 238 -3.024047 9 C dxy 98 -2.883884 4 C px 195 2.655598 8 C px 282 -2.448720 11 C px 126 -2.411111 5 C s Vector 430 Occ=0.000000D+00 E= 4.574948D+00 MO Center= 1.5D+00, -3.5D-01, 5.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 3.548172 9 C py 254 3.371077 10 C py 281 3.054522 11 C s 224 -2.926464 9 C px 267 -2.915369 10 C dxy 196 -2.586582 8 C py 316 2.320995 12 N py 126 -2.272745 5 C s 283 2.284044 11 C py 343 -1.980163 13 O s Vector 431 Occ=0.000000D+00 E= 4.612315D+00 MO Center= -6.1D-02, -2.0D-01, -1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.394875 4 C s 252 -3.905107 10 C s 282 2.870705 11 C px 254 2.838058 10 C py 126 2.566115 5 C s 238 2.524681 9 C dxy 98 2.334746 4 C px 283 2.309374 11 C py 281 -2.211928 11 C s 430 -2.171707 16 N s Vector 432 Occ=0.000000D+00 E= 4.644353D+00 MO Center= 6.8D-02, -6.8D-01, 3.8D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 4.613601 11 C px 254 4.468555 10 C py 223 -3.598178 9 C s 112 3.291866 4 C dxy 97 3.207399 4 C s 238 -2.777198 9 C dxy 98 2.672024 4 C px 283 2.523017 11 C py 397 2.484060 15 O s 99 -2.316379 4 C py Vector 433 Occ=0.000000D+00 E= 4.708325D+00 MO Center= -2.2D-01, -7.0D-02, -1.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.154510 5 C s 281 7.625250 11 C s 194 -5.533163 8 C s 252 -5.235149 10 C s 296 -4.992366 11 C dxy 97 -4.741805 4 C s 209 3.326471 8 C dxy 122 -3.104186 5 C s 225 -3.047670 9 C py 269 2.959669 10 C dyy Vector 434 Occ=0.000000D+00 E= 4.814699D+00 MO Center= -1.1D+00, -5.8D-01, -1.1D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.908165 5 C s 194 -3.141535 8 C s 97 -3.096854 4 C s 122 -2.385030 5 C s 223 2.278166 9 C s 169 2.235723 7 C s 238 2.234316 9 C dxy 209 2.100075 8 C dxy 269 2.032842 10 C dyy 281 2.002739 11 C s Vector 435 Occ=0.000000D+00 E= 4.843227D+00 MO Center= 8.6D-01, -1.4D-01, 1.1D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.112780 5 C s 535 3.871668 22 H s 266 2.890189 10 C dxx 298 -2.898905 11 C dyy 248 2.584526 10 C s 296 2.221389 11 C dxy 277 -2.199492 11 C s 430 2.014120 16 N s 426 -1.959602 16 N s 122 -1.871777 5 C s Vector 436 Occ=0.000000D+00 E= 4.880428D+00 MO Center= -1.2D+00, 2.2D-01, -2.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.321851 16 N s 126 -2.394502 5 C s 39 -2.037934 2 N s 211 -1.867890 8 C dyy 114 1.833564 4 C dyy 97 1.812899 4 C s 190 -1.711215 8 C s 296 1.679967 11 C dxy 535 1.673878 22 H s 112 1.627989 4 C dxy Vector 437 Occ=0.000000D+00 E= 4.926988D+00 MO Center= 7.2D-01, -2.5D-01, 1.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.215883 12 N s 426 -3.119887 16 N s 39 -2.214035 2 N s 97 2.176491 4 C s 281 -1.927908 11 C s 194 1.818630 8 C s 112 1.770287 4 C dxy 269 -1.719810 10 C dyy 296 1.717273 11 C dxy 311 -1.490251 12 N px Vector 438 Occ=0.000000D+00 E= 4.984088D+00 MO Center= -2.4D-01, -1.3D+00, -7.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.555007 4 C s 223 -1.660931 9 C s 426 1.628945 16 N s 195 1.422319 8 C px 39 -1.390233 2 N s 281 -1.281348 11 C s 310 1.192862 12 N s 253 -1.095090 10 C px 282 1.001878 11 C px 49 -0.921394 2 N dxz Vector 439 Occ=0.000000D+00 E= 4.988400D+00 MO Center= -2.2D-01, 1.9D-01, 8.7D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.871533 5 C s 194 -1.675334 8 C s 223 1.467752 9 C s 169 -1.241458 7 C s 225 -1.060102 9 C py 161 0.933456 7 C s 253 0.915990 10 C px 436 -0.909234 16 N dxz 442 0.898964 16 N dxz 165 -0.853010 7 C s Vector 440 Occ=0.000000D+00 E= 5.007626D+00 MO Center= 1.8D+00, -4.4D-01, 6.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.294392 11 C s 169 -1.881535 7 C s 97 -1.708208 4 C s 98 -1.500623 4 C px 223 -1.507903 9 C s 254 1.447276 10 C py 320 -1.340266 12 N dxz 326 1.314573 12 N dxz 310 -1.290849 12 N s 224 -1.276288 9 C px Vector 441 Occ=0.000000D+00 E= 5.019597D+00 MO Center= -5.6D-02, -4.2D-01, 1.3D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.612150 11 C s 310 -2.018080 12 N s 194 -1.705882 8 C s 253 1.471561 10 C px 97 -1.459661 4 C s 224 -1.444181 9 C px 98 -1.264841 4 C px 195 -1.184293 8 C px 328 0.982533 12 N dyz 282 -0.973095 11 C px Vector 442 Occ=0.000000D+00 E= 5.022583D+00 MO Center= 3.7D-01, -7.1D-01, 1.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.173268 9 C s 254 -1.923909 10 C py 310 -1.742655 12 N s 282 -1.481564 11 C px 126 -1.295118 5 C s 98 -1.145757 4 C px 99 1.146592 4 C py 195 -1.149336 8 C px 51 -1.139510 2 N dyz 283 -1.099326 11 C py Vector 443 Occ=0.000000D+00 E= 5.038070D+00 MO Center= -1.3D+00, 1.6D+00, -1.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.608489 8 C s 438 1.459271 16 N dyz 444 -1.355292 16 N dyz 128 1.266135 5 C py 223 -0.846753 9 C s 169 -0.838071 7 C s 224 0.799727 9 C px 97 0.794680 4 C s 43 -0.770206 2 N s 208 -0.763867 8 C dxx Vector 444 Occ=0.000000D+00 E= 5.123604D+00 MO Center= 4.3D-01, -1.2D+00, 1.9D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.766604 4 C dxy 126 -2.626083 5 C s 296 2.575253 11 C dxy 281 -2.493266 11 C s 39 2.315609 2 N s 430 2.080059 16 N s 343 1.690889 13 O s 287 1.666401 11 C py 535 1.571788 22 H s 122 1.527020 5 C s Vector 445 Occ=0.000000D+00 E= 5.135177D+00 MO Center= -6.1D-01, 1.8D+00, 3.7D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.420822 5 C s 281 1.334539 11 C s 454 -1.226806 17 O pz 112 -1.141585 4 C dxy 296 -1.093276 11 C dxy 39 -0.994695 2 N s 450 0.977796 17 O pz 43 -0.934495 2 N s 14 0.882832 1 O s 287 -0.868535 11 C py Vector 446 Occ=0.000000D+00 E= 5.144931D+00 MO Center= 9.5D-01, -7.8D-01, 5.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.569394 9 C s 194 -1.234104 8 C s 133 -1.212633 5 C pz 316 -1.216253 12 N py 372 -1.198000 14 O s 343 0.976004 13 O s 228 0.939926 9 C px 9 -0.782467 1 O pz 126 -0.736701 5 C s 195 -0.738011 8 C px Vector 447 Occ=0.000000D+00 E= 5.151554D+00 MO Center= 7.2D-01, -1.4D+00, 2.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.533497 2 N s 296 1.457444 11 C dxy 257 1.396438 10 C px 112 1.375066 4 C dxy 459 1.238070 17 O s 98 1.111126 4 C px 281 -1.110741 11 C s 228 -1.029263 9 C px 169 0.935454 7 C s 267 -0.928632 10 C dxy Vector 448 Occ=0.000000D+00 E= 5.155988D+00 MO Center= 1.9D+00, -4.1D-01, 7.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.082836 9 C s 426 -1.794565 16 N s 39 1.630958 2 N s 250 1.421514 10 C py 267 -1.366882 10 C dxy 238 1.337573 9 C dxy 316 -1.293474 12 N py 281 -1.248741 11 C s 258 1.220051 10 C py 459 1.177214 17 O s Vector 449 Occ=0.000000D+00 E= 5.160257D+00 MO Center= -1.8D+00, -6.7D-01, -8.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 1.295415 4 C py 223 1.289415 9 C s 128 1.216649 5 C py 98 -1.130779 4 C px 67 1.011161 3 O pz 104 1.007401 4 C pz 281 0.972507 11 C s 310 -0.965302 12 N s 431 -0.836312 16 N px 488 -0.826697 18 O s Vector 450 Occ=0.000000D+00 E= 5.170574D+00 MO Center= 2.0D+00, 5.0D-01, 5.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 2.816105 12 N s 39 2.379349 2 N s 343 -2.144346 13 O s 296 2.094011 11 C dxy 257 -1.983906 10 C px 112 1.735376 4 C dxy 97 -1.648490 4 C s 286 1.528534 11 C px 316 1.380763 12 N py 250 1.255292 10 C py Vector 451 Occ=0.000000D+00 E= 5.173513D+00 MO Center= -1.7D+00, 6.0D-01, -6.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.266252 9 C s 238 1.251079 9 C dxy 343 1.232651 13 O s 126 1.218804 5 C s 316 -1.089922 12 N py 128 -1.079291 5 C py 426 -1.033864 16 N s 72 -1.012861 3 O s 209 1.010765 8 C dxy 44 -0.983814 2 N px Vector 452 Occ=0.000000D+00 E= 5.180392D+00 MO Center= 8.6D-01, 5.7D-02, 3.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.175168 5 C s 426 -3.089858 16 N s 252 -2.399638 10 C s 238 2.333427 9 C dxy 223 2.226044 9 C s 169 -1.812411 7 C s 267 -1.813842 10 C dxy 254 1.762142 10 C py 250 1.731164 10 C py 195 -1.720593 8 C px Vector 453 Occ=0.000000D+00 E= 5.187593D+00 MO Center= -6.3D-01, -9.1D-02, -2.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 1.937943 11 C dxy 165 -1.541545 7 C s 238 -1.526818 9 C dxy 130 -1.519179 5 C s 169 1.452042 7 C s 112 1.413866 4 C dxy 343 -1.347670 13 O s 209 -1.321886 8 C dxy 269 -1.327176 10 C dyy 201 1.201307 8 C pz Vector 454 Occ=0.000000D+00 E= 5.200917D+00 MO Center= -9.0D-01, -7.4D-01, -4.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.366432 5 C s 72 2.778829 3 O s 44 2.368365 2 N px 43 -1.613441 2 N s 122 -1.396404 5 C s 431 1.381349 16 N px 228 1.332559 9 C px 194 -1.296161 8 C s 102 -1.261792 4 C px 54 1.245821 2 N dxy Vector 455 Occ=0.000000D+00 E= 5.217936D+00 MO Center= -8.1D-01, 1.0D+00, -6.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.939858 16 N s 169 3.503767 7 C s 126 -2.846550 5 C s 488 -2.822763 18 O s 199 2.573712 8 C px 130 -2.331780 5 C s 133 1.857976 5 C pz 343 1.685205 13 O s 287 -1.669559 11 C py 316 -1.606204 12 N py Vector 456 Occ=0.000000D+00 E= 5.229747D+00 MO Center= -5.6D-01, -5.4D-01, -1.1D+00, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.058654 2 N s 169 3.355437 7 C s 72 -2.907137 3 O s 102 2.762810 4 C px 343 2.205953 13 O s 132 2.144651 5 C py 130 -2.046542 5 C s 488 2.055533 18 O s 316 -2.009469 12 N py 44 -1.921009 2 N px Vector 457 Occ=0.000000D+00 E= 5.231635D+00 MO Center= -2.1D-02, -1.3D+00, -1.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.515172 1 O s 44 -2.975178 2 N px 72 -2.929381 3 O s 132 2.612016 5 C py 45 2.312148 2 N py 126 -2.178189 5 C s 343 2.041304 13 O s 286 -1.944966 11 C px 39 1.869963 2 N s 281 -1.776423 11 C s Vector 458 Occ=0.000000D+00 E= 5.252686D+00 MO Center= 1.5D+00, -6.2D-01, 7.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -3.854548 14 O s 430 -3.838628 16 N s 314 3.733854 12 N s 14 3.660447 1 O s 43 -3.118594 2 N s 459 2.914948 17 O s 316 -2.624744 12 N py 200 2.311351 8 C py 286 -2.312930 11 C px 44 -2.278857 2 N px Vector 459 Occ=0.000000D+00 E= 5.264702D+00 MO Center= 6.9D-02, 1.6D+00, 3.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.739910 8 C s 459 3.456649 17 O s 224 2.657001 9 C px 430 -2.371023 16 N s 126 -2.124488 5 C s 195 2.017681 8 C px 432 -1.939145 16 N py 254 -1.635491 10 C py 314 -1.629443 12 N s 372 1.521651 14 O s Vector 460 Occ=0.000000D+00 E= 5.282159D+00 MO Center= -1.8D+00, 1.3D+00, -9.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 4.366713 18 O s 430 -3.966877 16 N s 431 3.242489 16 N px 132 1.999986 5 C py 199 -1.915469 8 C px 126 -1.772009 5 C s 228 1.561080 9 C px 131 -1.509718 5 C px 43 1.446601 2 N s 223 1.438052 9 C s Vector 461 Occ=0.000000D+00 E= 5.298171D+00 MO Center= -1.3D+00, -1.3D+00, -1.0D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.253038 2 N s 72 -3.623176 3 O s 126 2.902632 5 C s 223 -2.345416 9 C s 44 -2.240486 2 N px 102 1.962375 4 C px 430 -1.856542 16 N s 114 1.699201 4 C dyy 426 1.696689 16 N s 195 1.630107 8 C px Vector 462 Occ=0.000000D+00 E= 5.369560D+00 MO Center= 4.5D-01, -6.5D-01, 1.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.176903 5 C s 39 -5.302316 2 N s 310 -5.323543 12 N s 281 3.585842 11 C s 426 -3.517561 16 N s 122 -3.066221 5 C s 223 2.915782 9 C s 269 2.677253 10 C dyy 277 -2.493027 11 C s 314 2.139069 12 N s Vector 463 Occ=0.000000D+00 E= 5.517404D+00 MO Center= -3.8D-01, -1.1D+00, -1.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.214240 2 N s 426 -6.069687 16 N s 223 5.996352 9 C s 310 -5.351480 12 N s 225 -3.847390 9 C py 99 3.772146 4 C py 196 3.262154 8 C py 253 3.144720 10 C px 194 -2.723057 8 C s 43 -2.643024 2 N s Vector 464 Occ=0.000000D+00 E= 5.529536D+00 MO Center= 5.3D-03, 1.2D+00, 2.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 9.674944 16 N s 310 -6.437638 12 N s 281 3.286623 11 C s 196 -3.154651 8 C py 194 -3.004066 8 C s 253 2.840455 10 C px 224 -2.315718 9 C px 422 -2.253890 16 N s 269 1.827626 10 C dyy 314 1.804677 12 N s Vector 465 Occ=0.000000D+00 E= 5.581273D+00 MO Center= 1.2D+00, -4.1D-01, 4.8D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 -3.152233 10 C px 169 2.946293 7 C s 281 -2.870963 11 C s 252 2.738186 10 C s 126 -2.671790 5 C s 310 2.626635 12 N s 194 2.461947 8 C s 311 -2.353926 12 N px 97 2.244189 4 C s 223 -2.087907 9 C s Vector 466 Occ=0.000000D+00 E= 5.585418D+00 MO Center= 6.9D-01, -3.0D-02, 3.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 2.602239 12 N dxy 267 2.561765 10 C dxy 310 2.160230 12 N s 223 -2.063404 9 C s 253 -1.726980 10 C px 426 -1.480767 16 N s 112 -1.396621 4 C dxy 128 1.400982 5 C py 54 -1.264898 2 N dxy 252 1.177810 10 C s Vector 467 Occ=0.000000D+00 E= 5.645131D+00 MO Center= -1.8D-01, 9.8D-01, 2.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 -2.521363 16 N dxy 430 2.474410 16 N s 253 1.979299 10 C px 196 -1.937255 8 C py 209 1.864479 8 C dxy 281 1.852115 11 C s 428 -1.832477 16 N py 169 1.700925 7 C s 311 1.665874 12 N px 427 1.535551 16 N px Vector 468 Occ=0.000000D+00 E= 5.656085D+00 MO Center= -8.4D-01, -1.3D+00, -2.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.289266 9 C s 54 2.683559 2 N dxy 99 2.464986 4 C py 195 -2.260834 8 C px 41 2.185083 2 N py 196 1.766199 8 C py 194 -1.722767 8 C s 441 1.656237 16 N dxy 112 -1.616473 4 C dxy 428 1.604902 16 N py Vector 469 Occ=0.000000D+00 E= 5.754188D+00 MO Center= 6.0D-01, 5.9D-01, 4.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 4.409282 10 C dxy 325 3.430883 12 N dxy 209 2.845557 8 C dxy 126 2.595513 5 C s 112 2.259255 4 C dxy 225 -2.221810 9 C py 43 1.929678 2 N s 238 1.937729 9 C dxy 277 -1.917102 11 C s 97 -1.862402 4 C s Vector 470 Occ=0.000000D+00 E= 5.793550D+00 MO Center= -1.0D+00, -7.8D-01, -2.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.210542 5 C s 112 -3.942151 4 C dxy 122 -3.401297 5 C s 194 -3.406327 8 C s 296 -3.084652 11 C dxy 196 2.452689 8 C py 97 -2.277018 4 C s 252 -2.157509 10 C s 145 -2.096370 5 C dzz 238 2.038803 9 C dxy Vector 471 Occ=0.000000D+00 E= 5.984983D+00 MO Center= 8.4D-01, 2.2D+00, 7.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 4.013259 9 C py 252 3.986532 10 C s 196 -3.506939 8 C py 426 2.710912 16 N s 223 -2.291454 9 C s 401 -2.206771 15 O s 254 2.028426 10 C py 546 2.006066 23 H s 126 -1.985417 5 C s 394 -1.863401 15 O px Vector 472 Occ=0.000000D+00 E= 6.238489D+00 MO Center= -5.5D-02, 2.2D+00, 4.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.496451 8 C s 238 -2.005226 9 C dxy 252 2.005326 10 C s 224 1.936661 9 C px 223 -1.861147 9 C s 426 1.647722 16 N s 195 1.513662 8 C px 395 -1.430282 15 O py 196 -1.406653 8 C py 221 -1.360182 9 C py Vector 473 Occ=0.000000D+00 E= 6.336223D+00 MO Center= -1.2D-01, 1.8D+00, 3.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 2.515834 8 C dxy 238 1.836290 9 C dxy 252 -1.791982 10 C s 430 -1.733920 16 N s 441 -1.604027 16 N dxy 210 1.457789 8 C dxz 424 -1.408402 16 N py 281 1.348294 11 C s 220 1.271566 9 C px 310 -1.238359 12 N s Vector 474 Occ=0.000000D+00 E= 6.360238D+00 MO Center= 2.1D+00, 1.2D-03, 8.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 2.772715 9 C dxy 269 2.777432 10 C dyy 126 2.415068 5 C s 194 -2.179969 8 C s 209 2.059308 8 C dxy 223 2.001417 9 C s 327 -1.701004 12 N dyy 237 -1.674060 9 C dxx 252 -1.648991 10 C s 277 -1.558104 11 C s Vector 475 Occ=0.000000D+00 E= 6.383015D+00 MO Center= -6.7D-01, -2.4D+00, -2.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.979037 2 N s 39 -1.785075 2 N s 53 1.536560 2 N dxx 112 1.463801 4 C dxy 54 -1.421408 2 N dxy 65 -1.405636 3 O px 35 1.312393 2 N s 37 -1.276616 2 N py 111 -1.277737 4 C dxx 113 -1.224440 4 C dxz Vector 476 Occ=0.000000D+00 E= 6.479955D+00 MO Center= -1.7D+00, 1.9D+00, -1.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.840349 16 N px 481 1.724886 18 O px 488 1.452278 18 O s 440 -1.357221 16 N dxx 498 1.320186 18 O dxx 459 -1.148505 17 O s 223 1.034593 9 C s 196 -0.991347 8 C py 500 0.974146 18 O dxz 427 0.923988 16 N px Vector 477 Occ=0.000000D+00 E= 6.504287D+00 MO Center= 1.3D+00, -6.5D-01, 4.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 1.772708 12 N py 325 1.659931 12 N dxy 337 1.109050 13 O py 36 1.061481 2 N px 254 -1.041194 10 C py 354 -0.979702 13 O dxy 372 0.968734 14 O s 267 0.955236 10 C dxy 312 0.946557 12 N py 366 0.949290 14 O py Vector 478 Occ=0.000000D+00 E= 6.518405D+00 MO Center= 3.4D-01, -2.0D+00, 6.7D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.738112 5 C s 36 -1.546195 2 N px 281 -1.523497 11 C s 98 1.513710 4 C px 308 1.384542 12 N py 325 1.355771 12 N dxy 14 1.157832 1 O s 40 -1.133380 2 N px 54 1.129350 2 N dxy 8 1.104990 1 O py Vector 479 Occ=0.000000D+00 E= 6.859063D+00 MO Center= -7.1D-01, -3.5D+00, -2.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.131124 1 O dxz 22 0.807984 1 O dyz 223 0.613562 9 C s 18 -0.563221 1 O dxx 23 0.552503 1 O dzz 26 -0.552261 1 O dxz 80 -0.531049 3 O dyz 97 -0.467982 4 C s 169 -0.420669 7 C s 126 0.410302 5 C s Vector 480 Occ=0.000000D+00 E= 6.870090D+00 MO Center= 3.2D+00, -7.2D-01, 1.3D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 1.127718 12 N s 378 1.111391 14 O dxz 380 0.962299 14 O dyz 314 0.875714 12 N s 97 0.657288 4 C s 253 -0.656324 10 C px 351 0.627502 13 O dyz 384 -0.557082 14 O dxz 252 -0.536196 10 C s 169 0.520731 7 C s Vector 481 Occ=0.000000D+00 E= 6.873964D+00 MO Center= -6.3D-01, 2.9D+00, 4.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.205044 17 O dxz 126 1.015804 5 C s 169 -0.877190 7 C s 407 0.699517 15 O dxz 471 -0.601242 17 O dxz 281 0.587915 11 C s 467 -0.573352 17 O dyz 409 -0.503751 15 O dyz 133 -0.480271 5 C pz 130 0.438536 5 C s Vector 482 Occ=0.000000D+00 E= 6.894565D+00 MO Center= -2.0D+00, -1.5D+00, -6.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.395640 3 O dyz 128 0.733626 5 C py 86 -0.718495 3 O dyz 98 -0.629587 4 C px 496 0.600261 18 O dyz 22 0.548857 1 O dyz 77 -0.531296 3 O dxy 194 -0.459953 8 C s 200 0.420688 8 C py 43 -0.415562 2 N s Vector 483 Occ=0.000000D+00 E= 6.903098D+00 MO Center= -2.2D+00, 9.5D-01, -4.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.136154 7 C s 496 -1.121165 18 O dyz 252 -1.112158 10 C s 281 1.058531 11 C s 223 0.948524 9 C s 97 -0.894128 4 C s 126 0.876675 5 C s 80 0.865233 3 O dyz 131 0.731534 5 C px 148 0.670667 6 H s Vector 484 Occ=0.000000D+00 E= 6.908522D+00 MO Center= 3.2D+00, 4.0D-01, 9.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.755127 11 C s 349 1.173567 13 O dxz 546 -1.019029 23 H s 254 0.865366 10 C py 401 0.809511 15 O s 252 -0.699561 10 C s 312 -0.701467 12 N py 351 -0.676961 13 O dyz 267 0.650635 10 C dxy 378 0.643165 14 O dxz Vector 485 Occ=0.000000D+00 E= 6.957415D+00 MO Center= 2.9D+00, 1.2D-01, 8.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 2.528186 12 N s 126 -1.989026 5 C s 253 -1.158392 10 C px 310 1.064209 12 N s 252 -1.021244 10 C s 535 -0.855150 22 H s 257 -0.848406 10 C px 43 0.825725 2 N s 349 -0.820598 13 O dxz 195 -0.776524 8 C px Vector 486 Occ=0.000000D+00 E= 6.969870D+00 MO Center= -1.3D-01, -3.1D+00, -3.5D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.400204 2 N s 281 2.119633 11 C s 252 -1.594010 10 C s 253 1.565610 10 C px 194 -1.474044 8 C s 97 -1.320304 4 C s 223 1.216526 9 C s 126 -1.083156 5 C s 20 -1.022559 1 O dxz 310 -0.964085 12 N s Vector 487 Occ=0.000000D+00 E= 6.987964D+00 MO Center= 2.7D+00, -7.0D-01, 1.0D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.066132 11 C s 97 -2.043093 4 C s 223 -2.015157 9 C s 43 1.428775 2 N s 312 -1.433592 12 N py 98 -1.412133 4 C px 254 1.283205 10 C py 128 1.223634 5 C py 195 1.104882 8 C px 339 1.023621 13 O s Vector 488 Occ=0.000000D+00 E= 7.026826D+00 MO Center= -2.0D+00, 2.1D+00, -2.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -2.239063 9 C s 430 2.195119 16 N s 165 2.176668 7 C s 195 1.748933 8 C px 169 1.715566 7 C s 99 -1.447786 4 C py 98 1.373620 4 C px 128 -1.265502 5 C py 129 1.241228 5 C pz 426 1.193399 16 N s Vector 489 Occ=0.000000D+00 E= 7.036049D+00 MO Center= -1.6D+00, -1.6D+00, -5.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.508611 11 C s 165 -1.887041 7 C s 98 -1.856712 4 C px 169 -1.730117 7 C s 196 -1.611573 8 C py 129 -1.446672 5 C pz 194 1.341597 8 C s 128 -1.246453 5 C py 254 1.231068 10 C py 43 -1.215325 2 N s Vector 490 Occ=0.000000D+00 E= 7.041726D+00 MO Center= -1.8D+00, 1.6D+00, -1.9D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 2.380640 5 C py 223 1.547807 9 C s 99 1.448869 4 C py 194 -1.425509 8 C s 196 1.426867 8 C py 169 -1.411609 7 C s 430 -1.253936 16 N s 225 -1.237708 9 C py 496 1.037857 18 O dyz 254 -0.981269 10 C py Vector 491 Occ=0.000000D+00 E= 7.054137D+00 MO Center= -1.4D+00, -2.9D+00, -5.7D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.733745 5 C py 196 1.094114 8 C py 22 -1.070770 1 O dyz 194 -0.891945 8 C s 97 0.826215 4 C s 99 0.734597 4 C py 28 0.727087 1 O dyz 81 0.682256 3 O dzz 78 0.663543 3 O dxz 225 -0.649333 9 C py Vector 492 Occ=0.000000D+00 E= 7.061860D+00 MO Center= 3.1D+00, -3.9D-01, 1.1D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.920167 13 O dxz 380 0.900285 14 O dyz 351 0.734115 13 O dyz 252 0.719611 10 C s 310 -0.712260 12 N s 377 -0.687335 14 O dxy 281 0.673673 11 C s 386 -0.669656 14 O dyz 355 -0.656668 13 O dxz 269 0.628898 10 C dyy Vector 493 Occ=0.000000D+00 E= 7.075287D+00 MO Center= -1.3D+00, 2.4D+00, 9.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 467 0.895831 17 O dyz 494 -0.871485 18 O dxz 409 -0.596669 15 O dyz 473 -0.596016 17 O dyz 500 0.575181 18 O dxz 169 0.500930 7 C s 497 -0.482997 18 O dzz 429 -0.444594 16 N pz 281 0.429781 11 C s 98 -0.426367 4 C px Vector 494 Occ=0.000000D+00 E= 7.088050D+00 MO Center= -1.0D+00, -2.5D+00, -3.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -1.012950 7 C s 78 0.981299 3 O dxz 22 0.836137 1 O dyz 165 -0.717644 7 C s 84 -0.662388 3 O dxz 20 -0.649081 1 O dxz 100 -0.624984 4 C pz 133 -0.596821 5 C pz 42 0.578899 2 N pz 126 -0.568665 5 C s Vector 495 Occ=0.000000D+00 E= 7.100740D+00 MO Center= 8.7D-01, 1.8D+00, 7.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.135674 7 C s 281 -1.044492 11 C s 409 1.017722 15 O dyz 126 0.868188 5 C s 130 -0.767757 5 C s 407 0.755345 15 O dxz 415 -0.736612 15 O dyz 406 -0.710652 15 O dxy 133 0.697816 5 C pz 43 0.662292 2 N s Vector 496 Occ=0.000000D+00 E= 7.108198D+00 MO Center= 3.5D-01, 2.0D+00, 5.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.476068 11 C s 254 1.357229 10 C py 407 0.842644 15 O dxz 409 -0.810821 15 O dyz 224 -0.747013 9 C px 223 -0.730493 9 C s 465 -0.670487 17 O dxz 128 -0.655771 5 C py 283 0.620015 11 C py 196 -0.608032 8 C py Vector 497 Occ=0.000000D+00 E= 7.114018D+00 MO Center= 2.3D+00, 4.1D-01, 8.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 -2.764495 10 C py 223 2.692138 9 C s 281 -2.498100 11 C s 225 -1.187204 9 C py 283 -0.957977 11 C py 351 -0.935310 13 O dyz 224 0.929759 9 C px 312 0.905727 12 N py 380 0.791105 14 O dyz 282 -0.724775 11 C px Vector 498 Occ=0.000000D+00 E= 7.173881D+00 MO Center= 2.6D+00, -5.5D-01, 8.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.037402 4 C s 281 -1.006049 11 C s 312 -0.691182 12 N py 350 0.615128 13 O dyy 223 0.600518 9 C s 351 -0.592772 13 O dyz 377 -0.588534 14 O dxy 195 -0.583353 8 C px 379 -0.564101 14 O dyy 128 -0.552361 5 C py Vector 499 Occ=0.000000D+00 E= 7.188116D+00 MO Center= -6.8D-01, -2.6D+00, -3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.996869 11 C s 126 1.563137 5 C s 97 -1.520981 4 C s 283 1.314797 11 C py 252 -1.280122 10 C s 128 -1.262249 5 C py 77 1.161660 3 O dxy 99 -1.153261 4 C py 254 1.124074 10 C py 196 -1.015918 8 C py Vector 500 Occ=0.000000D+00 E= 7.202630D+00 MO Center= -1.6D+00, 2.6D+00, 2.7D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.778880 8 C s 493 1.265405 18 O dxy 128 -1.250794 5 C py 464 -1.112551 17 O dxy 499 -0.939282 18 O dxy 470 0.860307 17 O dxy 455 -0.832890 17 O s 224 0.773404 9 C px 97 -0.768284 4 C s 99 -0.766893 4 C py Vector 501 Occ=0.000000D+00 E= 7.260992D+00 MO Center= -8.5D-01, 2.7D+00, 3.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.229572 16 N s 455 -1.923525 17 O s 238 1.155327 9 C dxy 195 1.126967 8 C px 126 1.007801 5 C s 223 -0.916559 9 C s 209 0.807857 8 C dxy 474 0.796986 17 O dzz 465 0.784974 17 O dxz 43 0.726201 2 N s Vector 502 Occ=0.000000D+00 E= 7.307015D+00 MO Center= 1.6D+00, -3.7D-01, 6.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 2.268571 12 N s 311 -1.790078 12 N px 169 1.605046 7 C s 253 -1.611105 10 C px 39 1.529884 2 N s 281 -1.402774 11 C s 314 1.218387 12 N s 430 1.213080 16 N s 43 1.186041 2 N s 41 1.119877 2 N py Vector 503 Occ=0.000000D+00 E= 7.342309D+00 MO Center= 1.1D-01, -1.8D+00, 1.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.306074 2 N s 310 -3.499953 12 N s 97 -2.874768 4 C s 99 2.866188 4 C py 223 2.769943 9 C s 253 2.551275 10 C px 41 2.016871 2 N py 43 1.913681 2 N s 282 -1.739855 11 C px 311 1.622330 12 N px Vector 504 Occ=0.000000D+00 E= 7.354604D+00 MO Center= -9.7D-01, 1.8D+00, 1.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 3.582908 16 N s 426 3.554309 16 N s 194 -2.600433 8 C s 397 2.370553 15 O s 195 2.308631 8 C px 428 -2.143368 16 N py 281 2.061794 11 C s 39 -1.882529 2 N s 310 -1.640256 12 N s 196 -1.605422 8 C py Vector 505 Occ=0.000000D+00 E= 7.485042D+00 MO Center= 6.4D-01, 2.0D+00, 6.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.006196 15 O s 426 -4.718778 16 N s 225 -4.622771 9 C py 252 -4.482493 10 C s 196 3.485839 8 C py 398 -2.519314 15 O px 219 -2.381455 9 C s 240 -2.273664 9 C dyy 223 2.200313 9 C s 545 -2.147189 23 H s Vector 506 Occ=0.000000D+00 E= 7.512028D+00 MO Center= 1.2D+00, 6.1D-01, 6.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.994655 9 C s 397 3.510676 15 O s 225 -3.275443 9 C py 339 -3.035697 13 O s 368 3.039547 14 O s 312 2.792467 12 N py 196 2.609894 8 C py 126 2.396359 5 C s 194 -2.252857 8 C s 430 -2.120370 16 N s Vector 507 Occ=0.000000D+00 E= 7.515234D+00 MO Center= 8.2D-01, -3.4D-01, 5.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.867273 11 C s 397 3.442672 15 O s 368 -3.148357 14 O s 126 2.432841 5 C s 253 2.377917 10 C px 225 -2.226167 9 C py 223 1.858700 9 C s 314 -1.824940 12 N s 194 -1.809068 8 C s 10 -1.772647 1 O s Vector 508 Occ=0.000000D+00 E= 7.527996D+00 MO Center= 8.5D-01, -1.7D+00, 3.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 2.851629 14 O s 43 -2.537769 2 N s 314 2.428845 12 N s 68 -2.345428 3 O s 10 -2.258041 1 O s 253 -1.672302 10 C px 311 -1.584821 12 N px 339 1.542491 13 O s 41 -1.488596 2 N py 194 1.395278 8 C s Vector 509 Occ=0.000000D+00 E= 7.532339D+00 MO Center= 8.1D-01, 7.0D-01, 4.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 3.378400 13 O s 312 -2.182947 12 N py 455 -2.102584 17 O s 397 -1.995775 15 O s 223 -1.947080 9 C s 426 1.900653 16 N s 10 1.864459 1 O s 225 1.840052 9 C py 254 1.830203 10 C py 430 -1.740619 16 N s Vector 510 Occ=0.000000D+00 E= 7.561925D+00 MO Center= -1.3D+00, -2.6D-01, -1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.110922 9 C s 68 -3.713429 3 O s 10 3.673833 1 O s 455 -3.351982 17 O s 484 3.267723 18 O s 98 3.085756 4 C px 195 -3.055710 8 C px 40 -3.036507 2 N px 281 -2.936378 11 C s 427 2.471897 16 N px Vector 511 Occ=0.000000D+00 E= 7.582191D+00 MO Center= -1.5D+00, 7.4D-02, -2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.478563 5 C s 281 -4.186013 11 C s 455 3.975546 17 O s 484 -3.939131 18 O s 98 3.887294 4 C px 10 3.794409 1 O s 223 -3.798698 9 C s 195 3.652320 8 C px 68 -3.580531 3 O s 427 -3.473923 16 N px Vector 512 Occ=0.000000D+00 E= 7.660815D+00 MO Center= -7.3D-03, 2.6D+00, 5.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -2.871309 16 N s 484 -2.884841 18 O s 194 2.817488 8 C s 427 -2.300879 16 N px 126 2.172712 5 C s 223 -1.890778 9 C s 238 1.883741 9 C dxy 196 1.802770 8 C py 455 1.662303 17 O s 209 1.578400 8 C dxy Vector 513 Occ=0.000000D+00 E= 7.688727D+00 MO Center= 9.7D-01, 2.3D+00, 8.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.106575 9 C px 195 2.583279 8 C px 399 2.360616 15 O py 412 -2.370820 15 O dxy 401 -2.326002 15 O s 545 -2.191585 23 H s 194 1.814949 8 C s 406 1.800284 15 O dxy 551 -1.806196 23 H px 223 -1.742973 9 C s Vector 514 Occ=0.000000D+00 E= 8.768341D+00 MO Center= 6.9D-01, -4.5D-01, 2.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.402552 11 C s 252 3.512434 10 C s 248 3.484247 10 C s 97 3.374803 4 C s 219 2.944590 9 C s 314 -2.686735 12 N s 223 2.360303 9 C s 281 2.306042 11 C s 93 2.261626 4 C s 169 2.157860 7 C s Vector 515 Occ=0.000000D+00 E= 8.808571D+00 MO Center= 1.6D-01, 2.6D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.188941 9 C s 194 4.107243 8 C s 223 3.341832 9 C s 97 -2.986729 4 C s 190 2.917335 8 C s 277 -2.797211 11 C s 93 -2.620407 4 C s 43 2.322589 2 N s 430 -2.296806 16 N s 281 -2.231731 11 C s Vector 516 Occ=0.000000D+00 E= 8.939548D+00 MO Center= -1.1D-01, 1.3D-02, -4.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.504009 10 C s 165 4.898787 7 C s 194 -3.851911 8 C s 248 3.369755 10 C s 97 -3.295402 4 C s 190 -3.154077 8 C s 169 2.837086 7 C s 430 2.794638 16 N s 161 2.666575 7 C s 43 2.619550 2 N s Vector 517 Occ=0.000000D+00 E= 8.973122D+00 MO Center= -8.1D-01, -7.8D-02, -1.4D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.206493 7 C s 126 -6.178017 5 C s 169 5.780255 7 C s 161 4.000844 7 C s 252 -3.252336 10 C s 130 -2.537654 5 C s 182 -2.415959 7 C dyy 179 -2.401837 7 C dxx 173 -2.383606 7 C dxx 176 -2.380369 7 C dyy Vector 518 Occ=0.000000D+00 E= 9.013327D+00 MO Center= -1.2D+00, -7.7D-02, -1.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.767848 5 C s 122 4.219021 5 C s 169 4.073582 7 C s 161 3.412333 7 C s 140 -3.002459 5 C dxx 143 -2.947465 5 C dyy 145 -2.864662 5 C dzz 139 -2.750123 5 C dzz 134 -2.704453 5 C dxx 137 -2.696586 5 C dyy Vector 519 Occ=0.000000D+00 E= 9.039192D+00 MO Center= -3.4D-02, 1.9D-01, 8.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.391615 8 C s 223 -7.176806 9 C s 97 -4.685376 4 C s 281 3.641653 11 C s 190 2.938704 8 C s 93 -2.664239 4 C s 252 2.652249 10 C s 219 -2.619012 9 C s 277 2.187556 11 C s 211 -2.018692 8 C dyy Vector 520 Occ=0.000000D+00 E= 9.136252D+00 MO Center= 3.4D-01, -5.7D-01, 1.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.987631 11 C s 97 7.454121 4 C s 252 6.738382 10 C s 223 -5.353214 9 C s 126 -5.141511 5 C s 194 4.745500 8 C s 277 -3.071167 11 C s 93 2.404628 4 C s 248 2.267440 10 C s 300 1.836572 11 C dzz Vector 521 Occ=0.000000D+00 E= 1.283851D+01 MO Center= 9.9D-01, -1.1D+00, 3.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.609803 12 N s 306 5.016142 12 N s 39 -4.829593 2 N s 35 -4.319940 2 N s 318 -2.407867 12 N dxx 323 -2.411278 12 N dzz 321 -2.386928 12 N dyy 52 2.072948 2 N dzz 47 2.061740 2 N dxx 50 2.071079 2 N dyy Vector 522 Occ=0.000000D+00 E= 1.285058D+01 MO Center= 4.8D-01, -7.6D-01, 2.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.977532 12 N s 39 4.923855 2 N s 306 4.413954 12 N s 35 4.264340 2 N s 426 -3.125426 16 N s 422 -2.712931 16 N s 318 -2.126396 12 N dxx 323 -2.129919 12 N dzz 321 -2.111358 12 N dyy 47 -2.052111 2 N dxx Vector 523 Occ=0.000000D+00 E= 1.287877D+01 MO Center= -1.3D+00, 1.3D+00, -9.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.459907 16 N s 422 5.857848 16 N s 39 3.706927 2 N s 434 -2.879281 16 N dxx 437 -2.887224 16 N dyy 439 -2.891110 16 N dzz 35 2.823226 2 N s 440 -2.508852 16 N dxx 445 -2.518310 16 N dzz 443 -2.477622 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.792372D+01 MO Center= 1.5D+00, -4.8D-01, 5.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.669838 12 N s 43 -4.092470 2 N s 364 3.988433 14 O s 335 3.918793 13 O s 339 3.847137 13 O s 368 3.814960 14 O s 343 -3.609644 13 O s 397 -2.848122 15 O s 372 -2.805330 14 O s 64 -2.788697 3 O s Vector 525 Occ=0.000000D+00 E= 1.794723D+01 MO Center= -6.1D-02, 2.1D+00, 4.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.460874 16 N s 451 4.625901 17 O s 455 4.542272 17 O s 314 -4.489201 12 N s 459 -4.046810 17 O s 480 3.568669 18 O s 484 3.420142 18 O s 397 -3.116935 15 O s 393 -3.082015 15 O s 488 -3.068129 18 O s Vector 526 Occ=0.000000D+00 E= 1.795754D+01 MO Center= -3.5D-01, -2.1D+00, -1.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.473085 2 N s 6 4.537197 1 O s 10 4.552649 1 O s 64 4.435970 3 O s 14 -4.286014 1 O s 68 4.298351 3 O s 314 3.851982 12 N s 72 -3.640485 3 O s 335 2.593250 13 O s 430 2.600513 16 N s Vector 527 Occ=0.000000D+00 E= 1.802099D+01 MO Center= -1.1D-01, 2.1D+00, 4.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.418831 15 O s 393 5.692584 15 O s 430 5.719298 16 N s 488 -4.721590 18 O s 484 4.471655 18 O s 480 4.231729 18 O s 223 3.402406 9 C s 405 -2.584347 15 O dxx 408 -2.584220 15 O dyy 410 -2.586498 15 O dzz Vector 528 Occ=0.000000D+00 E= 1.813210D+01 MO Center= 2.9D+00, -3.4D-01, 9.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 7.108048 13 O s 372 -6.896402 14 O s 339 -5.662817 13 O s 368 5.569835 14 O s 316 -5.470279 12 N py 335 -5.021679 13 O s 364 4.875271 14 O s 14 -2.545255 1 O s 347 2.260100 13 O dxx 350 2.260209 13 O dyy Vector 529 Occ=0.000000D+00 E= 1.815143D+01 MO Center= -1.0D+00, -2.6D+00, -3.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.552581 1 O s 72 -7.516790 3 O s 68 5.794936 3 O s 10 -5.752235 1 O s 44 -5.320147 2 N px 6 -4.792288 1 O s 64 4.798978 3 O s 45 2.841507 2 N py 343 2.562515 13 O s 372 -2.492976 14 O s Vector 530 Occ=0.000000D+00 E= 1.818256D+01 MO Center= -1.5D+00, 2.4D+00, 6.9D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.193675 17 O s 488 -7.053146 18 O s 455 -6.285852 17 O s 484 5.619254 18 O s 451 -4.958330 17 O s 480 4.501039 18 O s 431 -4.413402 16 N px 432 -3.676099 16 N py 433 -2.779706 16 N pz 397 -2.544298 15 O s Vector 531 Occ=0.000000D+00 E= 3.554114D+01 MO Center= -1.1D+00, -6.5D-02, -2.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.759426 7 C s 169 5.812206 7 C s 161 5.241973 7 C s 157 -4.292330 7 C s 126 3.460155 5 C s 184 -2.961174 7 C dzz 182 -2.862447 7 C dyy 179 -2.785010 7 C dxx 133 2.739767 5 C pz 178 -2.655324 7 C dzz Vector 532 Occ=0.000000D+00 E= 3.567156D+01 MO Center= 3.9D-01, -3.6D-01, 1.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.485114 11 C s 194 4.158073 8 C s 97 3.943661 4 C s 252 3.830641 10 C s 126 3.754317 5 C s 169 3.168203 7 C s 219 2.940386 9 C s 273 -2.715771 11 C s 281 2.639385 11 C s 314 -2.310271 12 N s Vector 533 Occ=0.000000D+00 E= 3.611451D+01 MO Center= 4.9D-01, -7.6D-02, 2.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.155278 9 C s 281 -4.150676 11 C s 277 -3.968873 11 C s 223 3.850828 9 C s 215 -2.931180 9 C s 273 2.821278 11 C s 237 -2.131751 9 C dxx 126 2.053265 5 C s 295 2.035132 11 C dxx 97 -1.972428 4 C s Vector 534 Occ=0.000000D+00 E= 3.623914D+01 MO Center= -1.2D-01, 4.0D-01, -9.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.664275 8 C s 252 -6.223800 10 C s 126 -3.887149 5 C s 165 3.677162 7 C s 190 3.511338 8 C s 281 3.150714 11 C s 186 -3.073480 8 C s 248 -2.904850 10 C s 430 -2.628729 16 N s 314 2.564997 12 N s Vector 535 Occ=0.000000D+00 E= 3.635822D+01 MO Center= -1.7D-01, -4.9D-01, -8.1D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.391203 4 C s 223 5.293868 9 C s 194 -4.429801 8 C s 252 -4.053684 10 C s 93 3.844152 4 C s 89 -3.364369 4 C s 281 -3.263446 11 C s 43 -3.235338 2 N s 114 -2.906188 4 C dyy 116 -2.430040 4 C dzz Vector 536 Occ=0.000000D+00 E= 3.668286D+01 MO Center= -1.2D-01, -8.1D-02, -1.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.439253 5 C s 252 -5.275964 10 C s 223 4.381914 9 C s 122 4.205212 5 C s 248 -3.862737 10 C s 281 3.843327 11 C s 194 -3.470555 8 C s 165 -3.339346 7 C s 118 -3.314675 5 C s 97 -3.290863 4 C s Vector 537 Occ=0.000000D+00 E= 3.684156D+01 MO Center= -2.8D-01, -4.7D-02, -1.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.550642 5 C s 97 4.008695 4 C s 194 3.998423 8 C s 165 -3.550143 7 C s 223 -3.339100 9 C s 190 3.080536 8 C s 93 3.008168 4 C s 281 -3.000928 11 C s 219 -2.703578 9 C s 122 2.510764 5 C s Vector 538 Occ=0.000000D+00 E= 5.106914D+01 MO Center= 9.5D-02, -1.3D+00, 3.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.424610 2 N s 310 -4.756185 12 N s 35 4.079257 2 N s 31 -3.403419 2 N s 306 -3.104208 12 N s 426 -2.608448 16 N s 302 2.563591 12 N s 58 -2.131257 2 N dzz 56 -2.101347 2 N dyy 53 -2.073410 2 N dxx Vector 539 Occ=0.000000D+00 E= 5.112926D+01 MO Center= 7.6D-01, 6.2D-01, 4.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.269877 12 N s 426 -5.611026 16 N s 306 3.911273 12 N s 422 -3.299979 16 N s 302 -3.266782 12 N s 418 2.840642 16 N s 39 2.367067 2 N s 324 -2.038782 12 N dxx 329 -2.048669 12 N dzz 327 -1.992615 12 N dyy Vector 540 Occ=0.000000D+00 E= 5.138707D+01 MO Center= -7.3D-01, 1.5D-01, -3.9D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.943377 16 N s 39 5.867994 2 N s 422 3.666688 16 N s 310 3.296067 12 N s 418 -3.198741 16 N s 35 3.085857 2 N s 31 -2.682510 2 N s 306 2.142835 12 N s 440 -2.123452 16 N dxx 445 -2.129794 16 N dzz Vector 541 Occ=0.000000D+00 E= 6.768866D+01 MO Center= 2.1D+00, -9.2D-01, 7.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.923946 12 N s 43 -4.754270 2 N s 368 4.673379 14 O s 343 -4.480604 13 O s 339 4.333054 13 O s 372 -4.003729 14 O s 257 -3.555942 10 C px 364 3.275142 14 O s 335 3.061078 13 O s 360 -2.763663 14 O s Vector 542 Occ=0.000000D+00 E= 6.780935D+01 MO Center= -3.5D-01, -3.2D-01, 6.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.979768 2 N s 430 -4.698372 16 N s 314 4.588209 12 N s 68 3.712244 3 O s 14 -3.455637 1 O s 10 3.285207 1 O s 459 3.130764 17 O s 72 -3.033175 3 O s 455 -3.047484 17 O s 397 2.565858 15 O s Vector 543 Occ=0.000000D+00 E= 6.786943D+01 MO Center= -9.8D-01, 6.9D-01, 4.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.765960 16 N s 43 5.916970 2 N s 455 4.407875 17 O s 459 -4.378329 17 O s 14 -3.451510 1 O s 484 3.438813 18 O s 10 3.416570 1 O s 488 -3.300759 18 O s 451 2.998361 17 O s 223 -2.556583 9 C s Vector 544 Occ=0.000000D+00 E= 6.820855D+01 MO Center= -3.6D-01, 2.1D+00, 3.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -6.632124 18 O s 397 6.433704 15 O s 484 5.379789 18 O s 430 5.009150 16 N s 223 4.115609 9 C s 393 3.750046 15 O s 389 -3.304104 15 O s 480 3.226945 18 O s 431 -3.143042 16 N px 194 -2.819974 8 C s Vector 545 Occ=0.000000D+00 E= 6.841415D+01 MO Center= 3.0D+00, -2.4D-01, 1.0D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 8.173427 13 O s 372 -7.993439 14 O s 316 -6.458196 12 N py 339 -5.941083 13 O s 368 5.897033 14 O s 335 -3.509962 13 O s 364 3.443017 14 O s 331 3.025212 13 O s 360 -2.976621 14 O s 14 -2.399383 1 O s Vector 546 Occ=0.000000D+00 E= 6.854437D+01 MO Center= -1.1D+00, -2.8D+00, -4.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.881113 1 O s 72 -8.859286 3 O s 44 -6.332570 2 N px 68 6.298768 3 O s 10 -6.150298 1 O s 64 3.462424 3 O s 45 3.418984 2 N py 6 -3.394380 1 O s 60 -3.031827 3 O s 2 2.970762 1 O s Vector 547 Occ=0.000000D+00 E= 6.877739D+01 MO Center= -1.0D+00, 2.6D+00, 2.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.291381 17 O s 488 -7.020334 18 O s 455 -6.679695 17 O s 484 5.059193 18 O s 431 -4.668805 16 N px 397 -4.365916 15 O s 432 -4.238145 16 N py 451 -3.420976 17 O s 447 3.060099 17 O s 433 -3.041229 16 N pz center of mass -------------- x = 0.05406065 y = 0.00842651 z = 0.04083082 moments of inertia (a.u.) ------------------ 4081.749894274069 4.324520792665 -1066.033001577081 4.324520792665 3647.837556604112 -350.272987097971 -1066.033001577081 -350.272987097971 6368.240403520774 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 -0.298687 -1.390176 -1.390176 2.481664 1 0 1 0 0.288309 -0.589744 -0.589744 1.467796 1 0 0 1 -0.558496 0.514829 0.514829 -1.588154 2 2 0 0 -106.384970 -806.959797 -806.959797 1507.534623 2 1 1 0 0.640553 2.311653 2.311653 -3.982754 2 1 0 1 -10.131321 -282.254479 -282.254479 554.377637 2 0 2 0 -107.424081 -917.495265 -917.495265 1727.566449 2 0 1 1 -2.417554 -90.093900 -90.093900 177.770245 2 0 0 2 -76.023733 -228.044650 -228.044650 380.065567 Line search: step= 1.00 grad=-3.6D-04 hess= 1.1D-04 energy= -961.312869 mode=downhill new step= 1.67 predicted energy= -961.312917 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 9 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.48991247 -3.68691812 -0.17205184 2 N 7.0000 -1.11327867 -2.65155705 -0.45677307 3 O 8.0000 -2.26500603 -2.67788973 -0.92310253 4 C 6.0000 -0.51750191 -1.37198408 -0.25587877 5 C 6.0000 -1.26435272 -0.15334105 -0.73504357 6 H 1.0000 -2.31001121 -0.23029923 -0.43701027 7 C 6.0000 -1.23880796 -0.03797173 -2.28194900 8 C 6.0000 -0.68307069 1.08036688 -0.07269827 9 C 6.0000 0.64049813 1.13948827 0.42261686 10 C 6.0000 1.38079818 -0.07451664 0.49767553 11 C 6.0000 0.72465465 -1.30365547 0.28126695 12 N 7.0000 2.73332802 -0.11578989 0.94355768 13 O 8.0000 3.42798124 0.90608537 0.86831878 14 O 8.0000 3.17732382 -1.20086911 1.36778028 15 O 8.0000 1.14375677 2.26423036 0.88721557 16 N 7.0000 -1.48496693 2.20382780 -0.03858810 17 O 8.0000 -1.04510480 3.30223580 0.47301198 18 O 8.0000 -2.63889282 2.16525132 -0.49632458 19 H 1.0000 -1.70679315 -0.91380239 -2.72823631 20 H 1.0000 -0.21295879 0.03517179 -2.64544680 21 H 1.0000 -1.78489761 0.84997710 -2.59644713 22 H 1.0000 1.24101471 -2.20869496 0.55380130 23 H 1.0000 0.38142129 2.93047773 0.81820179 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1268.2824977142 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 2.4336343722 1.4466234685 -1.3663516548 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.91229E-07 Largest S eigenvalue : 5.76980E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.91D-07 1.02D-06 1.28D-06 1.90D-06 3.94D-06 5.77D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 14699.0 Time prior to 1st pass: 14699.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.3118367988 -2.23D+03 2.19D-04 8.00D-03 14788.7 d= 0,ls=0.0,diis 2 -961.3128989750 -1.06D-03 3.78D-05 1.38D-04 14882.8 d= 0,ls=0.0,diis 3 -961.3128930928 5.88D-06 2.71D-05 2.48D-04 14973.5 d= 0,ls=0.0,diis 4 -961.3129128094 -1.97D-05 1.04D-05 6.20D-05 15065.6 d= 0,ls=0.0,diis 5 -961.3129186919 -5.88D-06 3.54D-06 5.62D-06 15159.2 d= 0,ls=0.0,diis 6 -961.3129191991 -5.07D-07 1.69D-06 7.19D-07 15251.2 Total DFT energy = -961.312919199112 One electron energy = -3850.714177824392 Coulomb energy = 1742.352979945411 Exchange-Corr. energy = -121.234219034294 Nuclear repulsion energy = 1268.282497714164 Numeric. integr. density = 125.999956883185 Total iterative time = 552.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.906113D+01 MO Center= 1.1D+00, 2.3D+00, 8.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552721 15 O s 389 0.463112 15 O s 397 0.047808 15 O s 223 0.029028 9 C s Vector 2 Occ=2.000000D+00 E=-1.904031D+01 MO Center= -2.3D+00, -2.7D+00, -9.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552701 3 O s 60 0.463229 3 O s 72 -0.058750 3 O s 68 0.045713 3 O s 43 0.038750 2 N s 44 -0.030226 2 N px Vector 3 Occ=2.000000D+00 E=-1.903912D+01 MO Center= -1.0D+00, 3.3D+00, 4.7D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552717 17 O s 447 0.463196 17 O s 459 -0.060970 17 O s 455 0.047788 17 O s 430 0.045335 16 N s Vector 4 Occ=2.000000D+00 E=-1.903705D+01 MO Center= -4.9D-01, -3.7D+00, -1.7D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552701 1 O s 2 0.463236 1 O s 14 -0.060434 1 O s 10 0.045857 1 O s 43 0.044247 2 N s Vector 5 Occ=2.000000D+00 E=-1.903661D+01 MO Center= -2.6D+00, 2.2D+00, -5.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552706 18 O s 476 0.463215 18 O s 488 -0.059713 18 O s 484 0.046720 18 O s 430 0.043440 16 N s 431 -0.028422 16 N px Vector 6 Occ=2.000000D+00 E=-1.903563D+01 MO Center= 3.4D+00, 9.1D-01, 8.7D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552693 13 O s 331 0.463257 13 O s 343 -0.057442 13 O s 339 0.044409 13 O s 314 0.039866 12 N s 316 0.030036 12 N py Vector 7 Occ=2.000000D+00 E=-1.903351D+01 MO Center= 3.2D+00, -1.2D+00, 1.4D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552696 14 O s 360 0.463257 14 O s 372 -0.054561 14 O s 368 0.044401 14 O s 314 0.039753 12 N s 316 -0.027216 12 N py Vector 8 Occ=2.000000D+00 E=-1.443404D+01 MO Center= -1.1D+00, -2.7D+00, -4.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559277 2 N s 31 0.457656 2 N s 39 0.054175 2 N s Vector 9 Occ=2.000000D+00 E=-1.443333D+01 MO Center= 2.7D+00, -1.2D-01, 9.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559281 12 N s 302 0.457668 12 N s 310 0.051267 12 N s Vector 10 Occ=2.000000D+00 E=-1.442942D+01 MO Center= -1.5D+00, 2.2D+00, -3.9D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559285 16 N s 418 0.457628 16 N s 426 0.054918 16 N s Vector 11 Occ=2.000000D+00 E=-1.018281D+01 MO Center= 6.4D-01, 1.1D+00, 4.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565312 9 C s 215 0.452718 9 C s 219 0.037880 9 C s 223 0.037023 9 C s Vector 12 Occ=2.000000D+00 E=-1.012260D+01 MO Center= 1.4D+00, -7.3D-02, 5.0D-01, r^2= 3.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.564865 10 C s 244 0.452146 10 C s 252 0.059177 10 C s 248 0.033898 10 C s 314 -0.029467 12 N s Vector 13 Occ=2.000000D+00 E=-1.012233D+01 MO Center= -6.8D-01, 1.1D+00, -7.2D-02, r^2= 3.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.564925 8 C s 186 0.452196 8 C s 194 0.059811 8 C s 190 0.031282 8 C s Vector 14 Occ=2.000000D+00 E=-1.012011D+01 MO Center= -5.2D-01, -1.4D+00, -2.6D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565054 4 C s 89 0.452311 4 C s 97 0.064014 4 C s 43 -0.032571 2 N s 93 0.031331 4 C s Vector 15 Occ=2.000000D+00 E=-1.010507D+01 MO Center= 7.1D-01, -1.3D+00, 2.7D-01, r^2= 7.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.562971 11 C s 273 0.450870 11 C s 117 -0.047131 5 C s 277 0.040554 11 C s 118 -0.037649 5 C s 281 0.033680 11 C s Vector 16 Occ=2.000000D+00 E=-1.010496D+01 MO Center= -1.3D+00, -1.6D-01, -7.3D-01, r^2= 7.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.563360 5 C s 118 0.450959 5 C s 272 0.046962 11 C s 126 0.040907 5 C s 273 0.037678 11 C s 122 0.036014 5 C s 165 -0.025491 7 C s Vector 17 Occ=2.000000D+00 E=-1.006727D+01 MO Center= -1.2D+00, -3.8D-02, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565200 7 C s 157 0.452931 7 C s 165 0.065298 7 C s 161 0.030838 7 C s 169 0.028646 7 C s Vector 18 Occ=2.000000D+00 E=-1.103777D+00 MO Center= -1.2D+00, -2.9D+00, -5.0D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.393022 2 N s 64 0.266269 3 O s 6 0.260254 1 O s 10 0.157011 1 O s 39 0.157122 2 N s 68 0.156293 3 O s 31 -0.139807 2 N s 43 0.102745 2 N s 30 -0.092534 2 N s 60 -0.091438 3 O s Vector 19 Occ=2.000000D+00 E=-1.100313D+00 MO Center= 3.0D+00, -1.0D-01, 1.0D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.392090 12 N s 335 0.267541 13 O s 364 0.255902 14 O s 310 0.165370 12 N s 339 0.155261 13 O s 368 0.151740 14 O s 302 -0.139764 12 N s 314 0.102329 12 N s 301 -0.092496 12 N s 331 -0.091712 13 O s Vector 20 Occ=2.000000D+00 E=-1.094528D+00 MO Center= -1.6D+00, 2.4D+00, -4.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.387538 16 N s 480 0.275421 18 O s 451 0.243126 17 O s 484 0.170726 18 O s 426 0.165655 16 N s 455 0.141447 17 O s 418 -0.137809 16 N s 430 0.115203 16 N s 476 -0.095072 18 O s 417 -0.091080 16 N s Vector 21 Occ=2.000000D+00 E=-9.855000D-01 MO Center= 7.8D-01, 2.1D+00, 7.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.477803 15 O s 397 0.333463 15 O s 389 -0.162791 15 O s 219 0.159775 9 C s 223 0.148421 9 C s 388 -0.105433 15 O s 480 -0.100527 18 O s 225 -0.092187 9 C py 252 -0.088409 10 C s 484 -0.075816 18 O s Vector 22 Occ=2.000000D+00 E=-9.277953D-01 MO Center= -1.3D+00, -3.0D+00, -5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.358418 1 O s 64 -0.354250 3 O s 10 0.270081 1 O s 68 -0.266862 3 O s 36 0.167821 2 N px 2 -0.122857 1 O s 60 0.121285 3 O s 32 0.117121 2 N px 37 -0.096710 2 N py 1 -0.079559 1 O s Vector 23 Occ=2.000000D+00 E=-9.239877D-01 MO Center= 3.0D+00, -1.1D-01, 1.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 364 -0.356604 14 O s 335 0.352339 13 O s 368 -0.258792 14 O s 339 0.252703 13 O s 308 0.198400 12 N py 304 0.138763 12 N py 360 0.121720 14 O s 331 -0.120022 13 O s 359 0.078825 14 O s 330 -0.077745 13 O s Vector 24 Occ=2.000000D+00 E=-9.147055D-01 MO Center= -1.4D+00, 2.5D+00, 9.1D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.376866 17 O s 480 -0.321145 18 O s 455 0.284968 17 O s 484 -0.248437 18 O s 423 0.139098 16 N px 447 -0.128526 17 O s 393 -0.116590 15 O s 476 0.110052 18 O s 424 0.099801 16 N py 419 0.096410 16 N px Vector 25 Occ=2.000000D+00 E=-7.904852D-01 MO Center= -2.9D-02, -2.1D-01, -1.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.221232 4 C s 248 0.200726 10 C s 277 0.199700 11 C s 190 0.192715 8 C s 122 0.172242 5 C s 219 0.135125 9 C s 393 -0.103201 15 O s 89 -0.081401 4 C s 397 -0.078534 15 O s 252 0.077055 10 C s Vector 26 Occ=2.000000D+00 E=-7.340169D-01 MO Center= -1.4D-01, 7.2D-01, 1.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.262763 8 C s 248 -0.200560 10 C s 430 -0.173351 16 N s 277 -0.159631 11 C s 422 0.141500 16 N s 480 -0.136550 18 O s 451 -0.134723 17 O s 424 -0.125338 16 N py 484 -0.117448 18 O s 194 0.115506 8 C s Vector 27 Occ=2.000000D+00 E=-7.217682D-01 MO Center= 1.4D-01, -7.3D-01, 1.8D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.256326 4 C s 248 -0.207673 10 C s 43 -0.154992 2 N s 219 -0.147685 9 C s 37 0.125586 2 N py 35 0.120773 2 N s 314 0.121358 12 N s 64 -0.119768 3 O s 252 -0.119240 10 C s 6 -0.110399 1 O s Vector 28 Occ=2.000000D+00 E=-6.521823D-01 MO Center= -1.0D+00, -1.0D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.293348 7 C s 122 0.244274 5 C s 422 -0.136328 16 N s 169 0.119316 7 C s 430 0.117401 16 N s 43 0.116585 2 N s 35 -0.112516 2 N s 451 0.109792 17 O s 157 -0.106893 7 C s 6 0.097528 1 O s Vector 29 Occ=2.000000D+00 E=-6.202913D-01 MO Center= 8.0D-01, -1.4D-01, 3.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.221533 12 N s 219 -0.172594 9 C s 307 -0.147782 12 N px 277 -0.145812 11 C s 335 -0.146347 13 O s 364 -0.145703 14 O s 249 0.143850 10 C px 35 0.133864 2 N s 368 -0.132979 14 O s 339 -0.130455 13 O s Vector 30 Occ=2.000000D+00 E=-5.971229D-01 MO Center= 2.1D-01, -2.3D-01, 1.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 -0.282852 11 C s 219 0.280694 9 C s 35 0.167589 2 N s 250 0.125721 10 C py 64 -0.123083 3 O s 393 -0.115912 15 O s 68 -0.112308 3 O s 223 0.102239 9 C s 273 0.102313 11 C s 215 -0.094942 9 C s Vector 31 Occ=2.000000D+00 E=-5.515094D-01 MO Center= -7.6D-01, 1.3D-01, -1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.306271 7 C s 122 -0.207911 5 C s 422 0.114347 16 N s 157 -0.107767 7 C s 165 0.102424 7 C s 306 -0.098723 12 N s 219 0.095934 9 C s 126 -0.094312 5 C s 125 -0.093034 5 C pz 455 -0.092909 17 O s Vector 32 Occ=2.000000D+00 E=-5.106070D-01 MO Center= -3.1D-01, 1.4D+00, 1.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.201306 16 N s 480 -0.170459 18 O s 484 -0.167043 18 O s 395 -0.150862 15 O py 220 0.148098 9 C px 190 -0.146471 8 C s 194 -0.128823 8 C s 455 -0.125659 17 O s 426 0.122314 16 N s 122 0.115171 5 C s Vector 33 Occ=2.000000D+00 E=-4.787064D-01 MO Center= 7.2D-01, -5.8D-01, 2.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.220693 12 N s 339 -0.183204 13 O s 35 -0.181883 2 N s 248 -0.179291 10 C s 335 -0.173633 13 O s 68 0.170629 3 O s 64 0.158119 3 O s 368 -0.158351 14 O s 364 -0.149195 14 O s 93 0.141225 4 C s Vector 34 Occ=2.000000D+00 E=-4.522030D-01 MO Center= -2.9D-01, -2.1D-01, 7.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.156191 3 O s 455 0.140030 17 O s 451 0.138528 17 O s 64 0.135040 3 O s 169 -0.128270 7 C s 484 0.127415 18 O s 10 0.124938 1 O s 368 0.123280 14 O s 35 -0.122391 2 N s 422 -0.121333 16 N s Vector 35 Occ=2.000000D+00 E=-4.416259D-01 MO Center= -7.2D-02, -3.6D-01, 9.2D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.183415 1 O s 395 0.178337 15 O py 6 0.169216 1 O s 37 0.127726 2 N py 399 0.124941 15 O py 277 -0.124298 11 C s 391 0.122740 15 O py 451 -0.121402 17 O s 455 -0.110729 17 O s 35 -0.106161 2 N s Vector 36 Occ=2.000000D+00 E=-4.349950D-01 MO Center= 7.7D-01, 6.9D-01, 4.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.139104 16 N s 221 0.134765 9 C py 424 0.132570 16 N py 339 0.131104 13 O s 455 -0.118360 17 O s 250 -0.117491 10 C py 309 -0.116770 12 N pz 335 0.116789 13 O s 278 0.105039 11 C px 220 -0.101924 9 C px Vector 37 Occ=2.000000D+00 E=-4.208360D-01 MO Center= -4.8D-01, -1.6D-01, -3.7D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.252258 7 C s 425 -0.183376 16 N pz 38 -0.157383 2 N pz 130 -0.157079 5 C s 126 0.134741 5 C s 43 0.133527 2 N s 133 0.133685 5 C pz 421 -0.120326 16 N pz 430 0.117682 16 N s 429 -0.115597 16 N pz Vector 38 Occ=2.000000D+00 E=-4.175863D-01 MO Center= -1.2D+00, -8.8D-01, -3.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.247133 2 N pz 34 0.162247 2 N pz 42 0.156739 2 N pz 425 -0.150986 16 N pz 9 0.124303 1 O pz 67 0.105006 3 O pz 421 -0.099084 16 N pz 429 -0.097050 16 N pz 13 0.093074 1 O pz 424 0.092699 16 N py Vector 39 Occ=2.000000D+00 E=-4.129405D-01 MO Center= 1.5D+00, -2.5D-01, 6.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.203211 12 N px 303 0.134589 12 N px 368 -0.133681 14 O s 364 -0.116320 14 O s 309 -0.115451 12 N pz 367 -0.115121 14 O pz 337 -0.113369 13 O py 10 0.094628 1 O s 314 0.093747 12 N s 366 0.092517 14 O py Vector 40 Occ=2.000000D+00 E=-4.095726D-01 MO Center= 1.2D+00, 1.0D-01, 5.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 0.244385 12 N pz 305 0.160547 12 N pz 313 0.151315 12 N pz 425 -0.142256 16 N pz 338 0.125285 13 O pz 368 -0.116379 14 O s 366 0.104380 14 O py 364 -0.098080 14 O s 429 -0.095321 16 N pz 342 0.093392 13 O pz Vector 41 Occ=2.000000D+00 E=-4.054785D-01 MO Center= -1.3D+00, -3.3D-01, -3.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 -0.176062 18 O s 423 -0.170081 16 N px 36 0.167211 2 N px 68 0.153102 3 O s 480 -0.148266 18 O s 64 0.125701 3 O s 481 0.114623 18 O px 419 -0.112457 16 N px 93 -0.111822 4 C s 32 0.109946 2 N px Vector 42 Occ=2.000000D+00 E=-3.932637D-01 MO Center= -1.4D+00, -2.7D-01, -3.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 -0.173907 18 O s 10 0.171702 1 O s 68 -0.158760 3 O s 423 -0.157571 16 N px 36 -0.152281 2 N px 8 -0.140244 1 O py 169 0.138800 7 C s 455 0.135338 17 O s 481 0.134697 18 O px 65 0.131827 3 O px Vector 43 Occ=2.000000D+00 E=-3.908531D-01 MO Center= 2.2D+00, -1.9D-01, 7.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -0.237158 13 O s 308 0.222426 12 N py 335 -0.186749 13 O s 368 0.180685 14 O s 337 -0.151565 13 O py 304 0.144828 12 N py 336 -0.142442 13 O px 316 -0.135174 12 N py 364 0.135227 14 O s 366 -0.119420 14 O py Vector 44 Occ=2.000000D+00 E=-3.715106D-01 MO Center= -5.3D-01, 6.8D-01, -1.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.148502 15 O px 397 0.135333 15 O s 481 -0.134671 18 O px 124 0.127141 5 C py 484 0.126351 18 O s 430 0.124483 16 N s 393 0.121445 15 O s 398 0.114381 15 O px 190 0.105279 8 C s 390 0.104098 15 O px Vector 45 Occ=2.000000D+00 E=-3.450849D-01 MO Center= -2.8D-01, -2.9D-01, -5.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 0.141315 7 C px 123 0.137907 5 C px 278 0.124007 11 C px 250 -0.123356 10 C py 147 -0.103129 6 H s 158 0.101540 7 C px 515 0.097664 20 H s 119 0.096942 5 C px 279 0.097234 11 C py 274 0.090893 11 C px Vector 46 Occ=2.000000D+00 E=-3.277747D-01 MO Center= 1.3D-01, 3.6D-01, -1.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.132149 15 O pz 222 0.130977 9 C pz 279 0.130170 11 C py 250 -0.118280 10 C py 400 0.117274 15 O pz 125 0.116435 5 C pz 164 -0.107424 7 C pz 395 -0.101870 15 O py 525 0.096321 21 H s 169 -0.094182 7 C s Vector 47 Occ=2.000000D+00 E=-3.202809D-01 MO Center= 1.9D-01, 4.5D-01, -1.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.204564 15 O pz 400 0.171641 15 O pz 392 0.140167 15 O pz 163 -0.126583 7 C py 279 -0.125638 11 C py 221 -0.103709 9 C py 525 -0.101781 21 H s 222 0.099519 9 C pz 535 0.099254 22 H s 159 -0.091115 7 C py Vector 48 Occ=2.000000D+00 E=-3.127713D-01 MO Center= -6.3D-02, 9.7D-01, -4.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.215145 15 O px 398 0.171398 15 O px 390 0.148976 15 O px 505 0.141291 19 H s 397 0.138443 15 O s 164 -0.124924 7 C pz 222 -0.121408 9 C pz 125 0.104655 5 C pz 504 0.105081 19 H s 393 0.102596 15 O s Vector 49 Occ=2.000000D+00 E=-2.893876D-01 MO Center= -4.7D-01, 2.6D-01, -8.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.208392 7 C s 125 -0.188720 5 C pz 164 0.162257 7 C pz 515 -0.150822 20 H s 430 0.137897 16 N s 396 0.136661 15 O pz 121 -0.125883 5 C pz 162 -0.125125 7 C px 130 -0.120134 5 C s 400 0.120381 15 O pz Vector 50 Occ=2.000000D+00 E=-2.712434D-01 MO Center= -8.5D-01, 6.2D-02, -1.2D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.190987 7 C py 525 0.164040 21 H s 124 -0.156366 5 C py 167 0.140690 7 C py 159 0.138093 7 C py 505 -0.132314 19 H s 128 -0.126024 5 C py 394 0.121747 15 O px 524 0.118433 21 H s 120 -0.105028 5 C py Vector 51 Occ=2.000000D+00 E=-2.560851D-01 MO Center= -8.1D-01, 1.8D-01, -9.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.194116 5 C px 162 -0.163084 7 C px 147 -0.149414 6 H s 127 0.147056 5 C px 515 -0.144991 20 H s 119 0.133336 5 C px 158 -0.117434 7 C px 166 -0.117112 7 C px 146 -0.113281 6 H s 514 -0.103673 20 H s Vector 52 Occ=2.000000D+00 E=-2.268706D-01 MO Center= 5.4D-01, -4.4D-01, 1.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.204763 11 C pz 251 0.168379 10 C pz 169 -0.150675 7 C s 284 0.146446 11 C pz 255 0.138878 10 C pz 276 0.134654 11 C pz 396 -0.131432 15 O pz 96 0.128178 4 C pz 400 -0.122382 15 O pz 247 0.110054 10 C pz Vector 53 Occ=2.000000D+00 E=-2.115235D-01 MO Center= -1.4D-01, 8.0D-01, 2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.210318 16 N s 452 -0.175177 17 O px 456 -0.164979 17 O px 336 0.151191 13 O px 453 0.150805 17 O py 482 0.151286 18 O py 169 0.149959 7 C s 486 0.141260 18 O py 457 0.137307 17 O py 340 0.135185 13 O px Vector 54 Occ=2.000000D+00 E=-2.022235D-01 MO Center= -1.3D+00, -1.3D+00, -3.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.251090 2 N s 66 -0.235321 3 O py 70 -0.221968 3 O py 8 -0.182868 1 O py 62 -0.165533 3 O py 12 -0.159074 1 O py 482 -0.148965 18 O py 430 -0.147623 16 N s 486 -0.138994 18 O py 103 0.136514 4 C py Vector 55 Occ=2.000000D+00 E=-2.005083D-01 MO Center= -1.6D+00, 2.1D+00, -2.8D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.276235 17 O pz 458 0.260993 17 O pz 483 -0.245010 18 O pz 487 -0.224443 18 O pz 450 0.190511 17 O pz 479 -0.168753 18 O pz 133 -0.111355 5 C pz 453 -0.108132 17 O py 481 0.101672 18 O px 457 -0.101091 17 O py Vector 56 Occ=2.000000D+00 E=-1.980711D-01 MO Center= -1.1D+00, -2.7D+00, -4.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.284429 1 O pz 67 -0.266971 3 O pz 13 0.260910 1 O pz 71 -0.246818 3 O pz 5 0.195886 1 O pz 63 -0.183579 3 O pz 65 0.122568 3 O px 69 0.111525 3 O px 43 0.110753 2 N s 7 -0.088566 1 O px Vector 57 Occ=2.000000D+00 E=-1.944602D-01 MO Center= 2.6D+00, -2.0D-01, 9.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 0.260602 12 N s 338 0.247966 13 O pz 365 0.238596 14 O px 342 0.227262 13 O pz 369 0.222000 14 O px 257 -0.206571 10 C px 367 -0.186368 14 O pz 371 -0.172689 14 O pz 334 0.171214 13 O pz 361 0.166826 14 O px Vector 58 Occ=2.000000D+00 E=-1.923790D-01 MO Center= 2.0D+00, 2.1D-01, 8.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 367 0.228321 14 O pz 371 0.209105 14 O pz 336 0.184617 13 O px 252 0.170755 10 C s 430 -0.165473 16 N s 340 0.161354 13 O px 363 0.158182 14 O pz 365 0.148623 14 O px 482 -0.149179 18 O py 486 -0.141680 18 O py Vector 59 Occ=2.000000D+00 E=-1.824712D-01 MO Center= -6.4D-01, 1.8D+00, 1.8D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.283038 18 O py 486 0.268728 18 O py 452 0.225128 17 O px 456 0.208699 17 O px 478 0.196815 18 O py 488 -0.168053 18 O s 448 0.156401 17 O px 132 -0.149418 5 C py 431 -0.139204 16 N px 459 0.106631 17 O s Vector 60 Occ=2.000000D+00 E=-1.781381D-01 MO Center= -1.2D+00, -2.8D+00, -4.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.302406 3 O py 70 0.289529 3 O py 7 -0.266677 1 O px 11 -0.241886 1 O px 62 0.210068 3 O py 72 0.192392 3 O s 3 -0.186970 1 O px 44 0.180140 2 N px 14 -0.141962 1 O s 12 -0.122952 1 O py Vector 61 Occ=2.000000D+00 E=-1.698224D-01 MO Center= 2.2D+00, 5.5D-01, 8.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.214004 13 O px 340 0.209124 13 O px 337 -0.204837 13 O py 365 -0.198272 14 O px 369 -0.197212 14 O px 341 -0.175821 13 O py 366 -0.162108 14 O py 316 0.148685 12 N py 332 0.146672 13 O px 333 -0.144564 13 O py Vector 62 Occ=2.000000D+00 E=-1.575667D-01 MO Center= -2.8D-01, 6.8D-01, 1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.197787 8 C pz 396 -0.188096 15 O pz 400 -0.183439 15 O pz 197 0.163157 8 C pz 201 0.140294 8 C pz 96 -0.129273 4 C pz 189 0.129748 8 C pz 392 -0.128876 15 O pz 222 0.122481 9 C pz 483 -0.118972 18 O pz Vector 63 Occ=2.000000D+00 E=-1.056417D-01 MO Center= 4.3D-02, -5.1D-02, 2.5D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 255 0.209133 10 C pz 251 0.206152 10 C pz 100 -0.172580 4 C pz 96 -0.170527 4 C pz 197 -0.165559 8 C pz 193 -0.157700 8 C pz 247 0.135202 10 C pz 92 -0.111616 4 C pz 259 0.111882 10 C pz 338 -0.108623 13 O pz Vector 64 Occ=0.000000D+00 E= 8.868455D-03 MO Center= -5.2D-01, -9.9D-01, -9.9D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.238005 2 N pz 288 -0.228359 11 C pz 507 0.217045 19 H s 38 0.212277 2 N pz 284 -0.206703 11 C pz 43 0.203019 2 N s 71 -0.182245 3 O pz 280 -0.175700 11 C pz 13 -0.167576 1 O pz 131 -0.168397 5 C px Vector 65 Occ=0.000000D+00 E= 1.885291D-02 MO Center= 9.6D-01, 5.6D-01, 4.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 313 0.251885 12 N pz 309 0.222206 12 N pz 126 0.208638 5 C s 429 0.202799 16 N pz 149 -0.199115 6 H s 133 0.186766 5 C pz 342 -0.185586 13 O pz 199 0.181227 8 C px 425 0.178857 16 N pz 226 -0.176768 9 C pz Vector 66 Occ=0.000000D+00 E= 7.302154D-02 MO Center= 1.7D-01, -1.0D-01, -3.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.495861 7 C s 130 -1.073431 5 C s 133 0.768166 5 C pz 527 -0.752792 21 H s 507 -0.717366 19 H s 172 0.399757 7 C pz 259 -0.371269 10 C pz 165 0.368157 7 C s 103 -0.327931 4 C py 149 0.324525 6 H s Vector 67 Occ=0.000000D+00 E= 8.925207D-02 MO Center= -5.2D-01, 2.6D-02, -2.3D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.925621 7 C s 133 4.386959 5 C pz 130 -3.893060 5 C s 517 -2.399713 20 H s 102 1.947680 4 C px 172 1.840167 7 C pz 199 1.844557 8 C px 131 -1.780247 5 C px 430 1.577573 16 N s 43 1.471843 2 N s Vector 68 Occ=0.000000D+00 E= 1.075221D-01 MO Center= -5.3D-01, 9.8D-01, -1.1D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.482553 7 C s 130 -4.435987 5 C s 149 2.798732 6 H s 133 2.506006 5 C pz 314 -2.464886 12 N s 200 2.386164 8 C py 131 2.271980 5 C px 229 -2.166263 9 C py 547 2.057382 23 H s 172 1.819498 7 C pz Vector 69 Occ=0.000000D+00 E= 1.131271D-01 MO Center= 5.0D-01, -3.8D-01, 7.0D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.498069 22 H s 287 5.038842 11 C py 229 3.208080 9 C py 103 -3.161781 4 C py 169 2.346173 7 C s 547 -2.330227 23 H s 43 -2.297806 2 N s 286 -2.265428 11 C px 132 2.097810 5 C py 527 -2.064779 21 H s Vector 70 Occ=0.000000D+00 E= 1.142630D-01 MO Center= -1.5D+00, -1.2D-01, -1.3D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.476024 6 H s 131 3.214623 5 C px 517 -2.560784 20 H s 130 -1.947411 5 C s 537 -1.956348 22 H s 430 1.886016 16 N s 527 1.628491 21 H s 286 1.523152 11 C px 507 1.441548 19 H s 287 -1.402835 11 C py Vector 71 Occ=0.000000D+00 E= 1.285120D-01 MO Center= -4.7D-01, -3.8D-01, -7.6D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 1.262620 16 N s 104 1.161164 4 C pz 169 1.139885 7 C s 130 -1.128436 5 C s 314 0.866443 12 N s 199 0.856267 8 C px 517 -0.743392 20 H s 288 -0.725381 11 C pz 286 0.704672 11 C px 43 0.641721 2 N s Vector 72 Occ=0.000000D+00 E= 1.331565D-01 MO Center= -1.3D+00, 3.9D-01, -2.0D+00, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 5.197744 19 H s 527 -2.691181 21 H s 547 2.310849 23 H s 149 -2.188552 6 H s 169 -2.178563 7 C s 131 -1.966427 5 C px 517 -1.935689 20 H s 171 1.912074 7 C py 229 -1.525907 9 C py 200 -1.300428 8 C py Vector 73 Occ=0.000000D+00 E= 1.341430D-01 MO Center= -1.3D-01, -5.1D-01, -9.7D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.162560 22 H s 527 4.382258 21 H s 131 -4.298088 5 C px 517 -4.040654 20 H s 149 -3.275014 6 H s 287 2.682514 11 C py 170 2.366511 7 C px 286 -2.265374 11 C px 43 1.919672 2 N s 430 1.920698 16 N s Vector 74 Occ=0.000000D+00 E= 1.509923D-01 MO Center= 7.3D-01, -3.3D-01, 4.0D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 9.093416 10 C px 169 8.125833 7 C s 199 6.695506 8 C px 102 6.604604 4 C px 430 6.255493 16 N s 43 6.142719 2 N s 314 -5.859442 12 N s 130 -4.987521 5 C s 103 4.272878 4 C py 133 3.476369 5 C pz Vector 75 Occ=0.000000D+00 E= 1.562484D-01 MO Center= -8.0D-01, 3.4D-01, 8.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -7.810025 7 C s 130 7.513136 5 C s 430 -7.187504 16 N s 43 -6.639900 2 N s 102 -4.480866 4 C px 133 -4.220042 5 C pz 199 -4.222211 8 C px 256 3.680758 10 C s 101 3.472269 4 C s 198 3.089611 8 C s Vector 76 Occ=0.000000D+00 E= 1.618144D-01 MO Center= -5.0D-01, 4.4D-02, -2.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.211645 7 C s 133 12.417141 5 C pz 130 -11.110288 5 C s 172 7.995836 7 C pz 102 5.927791 4 C px 199 5.839500 8 C px 131 -5.602558 5 C px 149 -5.020519 6 H s 430 4.372383 16 N s 517 -4.187844 20 H s Vector 77 Occ=0.000000D+00 E= 1.709531D-01 MO Center= -3.2D-01, -2.0D-02, -8.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 4.855292 5 C py 171 -3.543113 7 C py 314 -2.887580 12 N s 229 -2.387810 9 C py 527 2.270065 21 H s 257 2.215343 10 C px 14 1.983902 1 O s 45 1.861310 2 N py 432 1.839800 16 N py 401 1.829446 15 O s Vector 78 Occ=0.000000D+00 E= 1.727759D-01 MO Center= -6.4D-01, -6.2D-02, -2.3D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.568764 8 C py 103 6.814919 4 C py 430 -6.661967 16 N s 43 5.426442 2 N s 527 -4.472357 21 H s 132 -4.188159 5 C py 507 3.981781 19 H s 199 -3.648475 8 C px 537 3.604891 22 H s 171 3.274871 7 C py Vector 79 Occ=0.000000D+00 E= 1.857894D-01 MO Center= 9.4D-02, -6.2D-02, -3.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.109345 7 C s 133 4.161635 5 C pz 229 -3.340317 9 C py 130 -3.193786 5 C s 200 2.881146 8 C py 259 -2.301886 10 C pz 537 -1.937766 22 H s 102 1.918106 4 C px 288 1.923327 11 C pz 507 -1.903714 19 H s Vector 80 Occ=0.000000D+00 E= 1.881875D-01 MO Center= 7.1D-01, 2.1D-02, 9.8D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.699062 7 C s 130 -7.462011 5 C s 133 5.299031 5 C pz 199 4.468156 8 C px 430 4.466001 16 N s 256 -3.731815 10 C s 101 -3.452091 4 C s 102 3.401273 4 C px 198 -3.328049 8 C s 285 -3.256252 11 C s Vector 81 Occ=0.000000D+00 E= 2.009564D-01 MO Center= 4.0D-01, 6.8D-01, 1.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.932630 12 N s 132 5.359491 5 C py 229 4.876164 9 C py 257 -4.739521 10 C px 287 3.906132 11 C py 343 -3.565761 13 O s 103 -3.449150 4 C py 228 3.316256 9 C px 537 3.098093 22 H s 199 -2.673688 8 C px Vector 82 Occ=0.000000D+00 E= 2.030614D-01 MO Center= 5.8D-02, -1.2D-01, 4.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.685432 2 N s 169 -6.251888 7 C s 103 3.711464 4 C py 14 -3.004958 1 O s 230 2.961485 9 C pz 287 -2.651921 11 C py 517 2.536834 20 H s 72 -2.410148 3 O s 102 2.393813 4 C px 258 2.292373 10 C py Vector 83 Occ=0.000000D+00 E= 2.073873D-01 MO Center= -5.0D-01, -2.2D-01, -3.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 6.325245 7 C s 132 -3.518633 5 C py 43 3.115550 2 N s 430 -3.043156 16 N s 527 -2.808843 21 H s 200 2.712503 8 C py 14 -2.497599 1 O s 259 -2.488162 10 C pz 287 -2.475088 11 C py 171 2.339738 7 C py Vector 84 Occ=0.000000D+00 E= 2.087505D-01 MO Center= -1.2D-01, -2.2D-01, -6.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.093260 7 C s 314 7.883327 12 N s 133 6.073368 5 C pz 257 -5.458208 10 C px 131 -4.672366 5 C px 130 -4.338088 5 C s 43 3.226536 2 N s 517 -2.978015 20 H s 372 -2.579164 14 O s 149 -2.522311 6 H s Vector 85 Occ=0.000000D+00 E= 2.175701D-01 MO Center= -2.7D-02, -6.5D-01, -3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.513500 7 C s 130 -6.991260 5 C s 199 5.463053 8 C px 287 5.119603 11 C py 537 4.669291 22 H s 430 4.249454 16 N s 257 4.046307 10 C px 133 3.920326 5 C pz 149 3.844317 6 H s 517 -3.309755 20 H s Vector 86 Occ=0.000000D+00 E= 2.207736D-01 MO Center= -8.9D-01, -5.2D-01, -4.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 4.597984 5 C px 286 4.268809 11 C px 287 -4.034881 11 C py 149 3.887535 6 H s 430 -3.802603 16 N s 201 3.772648 8 C pz 537 -3.008896 22 H s 132 -2.989651 5 C py 507 2.774542 19 H s 459 2.752969 17 O s Vector 87 Occ=0.000000D+00 E= 2.252325D-01 MO Center= -6.7D-01, 4.7D-01, -6.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.648680 7 C s 130 -11.041303 5 C s 172 5.642367 7 C pz 131 5.527431 5 C px 133 4.843403 5 C pz 198 -4.113716 8 C s 101 -3.975632 4 C s 201 3.967285 8 C pz 227 -3.689911 9 C s 102 3.601103 4 C px Vector 88 Occ=0.000000D+00 E= 2.288141D-01 MO Center= -6.9D-02, -5.3D-01, -4.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 6.158303 22 H s 287 6.016075 11 C py 286 -5.378359 11 C px 43 -5.220170 2 N s 131 -4.320392 5 C px 149 -3.985412 6 H s 103 -3.721908 4 C py 257 3.231310 10 C px 430 -3.070200 16 N s 507 2.949315 19 H s Vector 89 Occ=0.000000D+00 E= 2.352284D-01 MO Center= 1.2D-01, -4.4D-01, 3.1D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 9.077058 12 N s 169 -7.095740 7 C s 229 6.352263 9 C py 259 -6.256182 10 C pz 102 -5.370139 4 C px 257 -4.876334 10 C px 430 4.231367 16 N s 200 -4.124184 8 C py 372 -3.878109 14 O s 133 -3.513821 5 C pz Vector 90 Occ=0.000000D+00 E= 2.433903D-01 MO Center= 6.3D-01, -1.1D-01, -6.3D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.196600 7 C s 200 7.597273 8 C py 201 -6.417367 8 C pz 133 6.008422 5 C pz 230 4.963713 9 C pz 229 -4.480220 9 C py 314 -3.886894 12 N s 258 3.626476 10 C py 372 3.560692 14 O s 130 -3.404203 5 C s Vector 91 Occ=0.000000D+00 E= 2.447629D-01 MO Center= -4.6D-01, 6.0D-01, -8.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.634136 7 C s 430 -6.278327 16 N s 130 -6.210780 5 C s 131 5.362100 5 C px 133 5.187510 5 C pz 488 5.136126 18 O s 517 4.954767 20 H s 507 -4.851024 19 H s 200 4.737447 8 C py 314 4.514992 12 N s Vector 92 Occ=0.000000D+00 E= 2.470441D-01 MO Center= 3.5D-01, 3.9D-01, -2.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.801313 2 N s 131 -5.711601 5 C px 314 5.274653 12 N s 430 4.871133 16 N s 102 4.766227 4 C px 229 -4.266543 9 C py 103 4.067904 4 C py 170 3.979923 7 C px 517 -3.805743 20 H s 287 -3.684140 11 C py Vector 93 Occ=0.000000D+00 E= 2.516854D-01 MO Center= -8.4D-01, -3.0D-01, -1.2D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.667164 7 C s 527 7.142741 21 H s 130 -6.852129 5 C s 133 5.473325 5 C pz 14 -5.319750 1 O s 72 4.892283 3 O s 170 4.850322 7 C px 517 -4.792136 20 H s 43 4.719358 2 N s 104 4.698451 4 C pz Vector 94 Occ=0.000000D+00 E= 2.539128D-01 MO Center= 2.3D-01, 7.3D-01, -1.4D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 11.857254 16 N s 316 7.766644 12 N py 229 7.539380 9 C py 200 -7.240409 8 C py 258 -6.938596 10 C py 343 -6.620138 13 O s 287 5.944838 11 C py 199 5.588845 8 C px 372 5.606740 14 O s 459 -5.417653 17 O s Vector 95 Occ=0.000000D+00 E= 2.558836D-01 MO Center= -2.8D-01, -3.1D-01, 8.4D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.914105 7 C s 133 10.131475 5 C pz 257 9.506299 10 C px 199 7.424034 8 C px 288 5.935679 11 C pz 104 -5.477914 4 C pz 149 5.469365 6 H s 130 -5.330050 5 C s 314 -5.187791 12 N s 102 5.101045 4 C px Vector 96 Occ=0.000000D+00 E= 2.609199D-01 MO Center= 5.4D-01, -4.1D-01, -1.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -8.478525 12 N s 169 7.834844 7 C s 537 5.515702 22 H s 228 5.255391 9 C px 488 4.904941 18 O s 199 -4.817235 8 C px 287 4.360361 11 C py 200 4.294473 8 C py 431 4.265500 16 N px 430 -4.173646 16 N s Vector 97 Occ=0.000000D+00 E= 2.630889D-01 MO Center= -3.8D-02, 2.3D-01, -4.4D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.275549 10 C px 314 -11.238067 12 N s 228 -9.772655 9 C px 131 -9.330590 5 C px 169 -7.402314 7 C s 133 -6.627479 5 C pz 286 -6.497410 11 C px 459 6.253123 17 O s 102 5.787739 4 C px 72 -5.303772 3 O s Vector 98 Occ=0.000000D+00 E= 2.716379D-01 MO Center= -5.0D-01, -4.9D-02, -3.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.240526 7 C s 130 -10.748917 5 C s 172 7.042749 7 C pz 133 6.552765 5 C pz 103 -6.395054 4 C py 287 4.910306 11 C py 286 4.680682 11 C px 314 -4.413138 12 N s 200 -4.162066 8 C py 258 -4.052309 10 C py Vector 99 Occ=0.000000D+00 E= 2.808088D-01 MO Center= -6.1D-01, 4.2D-01, -9.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 19.222953 16 N s 200 -11.564702 8 C py 199 9.049026 8 C px 103 -8.192497 4 C py 43 -7.358615 2 N s 169 7.015983 7 C s 459 -5.360094 17 O s 130 -4.909712 5 C s 132 4.116687 5 C py 14 3.833254 1 O s Vector 100 Occ=0.000000D+00 E= 2.841563D-01 MO Center= -4.2D-01, 6.0D-02, -5.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.735038 7 C s 43 -6.683347 2 N s 316 -6.275439 12 N py 131 -5.854056 5 C px 132 -5.493020 5 C py 200 5.220163 8 C py 149 -5.112875 6 H s 343 5.127164 13 O s 507 4.414604 19 H s 517 -4.217399 20 H s Vector 101 Occ=0.000000D+00 E= 2.859981D-01 MO Center= -6.6D-01, -2.6D-01, -4.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 44.221024 7 C s 130 -22.638481 5 C s 133 21.789996 5 C pz 43 21.226336 2 N s 430 16.468423 16 N s 172 11.304002 7 C pz 102 11.014301 4 C px 199 10.830707 8 C px 256 -9.597722 10 C s 101 -9.271635 4 C s Vector 102 Occ=0.000000D+00 E= 2.934008D-01 MO Center= -7.1D-01, -8.1D-01, -4.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.701923 7 C s 314 -11.070100 12 N s 43 -9.084219 2 N s 133 8.675900 5 C pz 103 -7.519353 4 C py 257 6.104988 10 C px 459 -5.876941 17 O s 432 5.589593 16 N py 200 -5.485645 8 C py 132 5.218277 5 C py Vector 103 Occ=0.000000D+00 E= 2.943070D-01 MO Center= -4.9D-01, -5.8D-02, -6.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.448220 2 N s 103 10.009498 4 C py 14 -5.892433 1 O s 132 -4.371482 5 C py 133 -4.245954 5 C pz 45 -4.182199 2 N py 104 4.124509 4 C pz 286 3.962873 11 C px 430 -3.883485 16 N s 199 -3.614619 8 C px Vector 104 Occ=0.000000D+00 E= 2.973046D-01 MO Center= 8.0D-01, -1.1D-01, 2.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -19.086603 12 N s 257 18.394142 10 C px 43 16.443681 2 N s 102 11.783831 4 C px 103 11.248131 4 C py 104 8.482746 4 C pz 259 7.812022 10 C pz 343 7.671214 13 O s 72 -6.872615 3 O s 169 6.609333 7 C s Vector 105 Occ=0.000000D+00 E= 3.002533D-01 MO Center= -2.2D-01, -1.0D-01, -4.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 12.891766 10 C px 430 11.226455 16 N s 314 -9.598955 12 N s 199 9.134949 8 C px 102 8.201481 4 C px 286 -8.015226 11 C px 133 7.441637 5 C pz 169 5.883664 7 C s 229 5.480320 9 C py 43 5.373432 2 N s Vector 106 Occ=0.000000D+00 E= 3.039685D-01 MO Center= -3.6D-01, -7.4D-01, -4.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.146587 7 C s 133 15.937447 5 C pz 130 -11.220477 5 C s 44 -9.726635 2 N px 102 9.364987 4 C px 72 -8.458004 3 O s 314 8.361949 12 N s 14 6.666369 1 O s 200 6.519666 8 C py 259 -5.252687 10 C pz Vector 107 Occ=0.000000D+00 E= 3.123949D-01 MO Center= 4.9D-01, 1.1D-01, 4.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 14.376104 12 N s 430 -12.665769 16 N s 257 -11.619283 10 C px 43 -11.090749 2 N s 200 10.373319 8 C py 103 -6.735362 4 C py 199 -6.109511 8 C px 169 5.095100 7 C s 259 -4.906047 10 C pz 459 4.800926 17 O s Vector 108 Occ=0.000000D+00 E= 3.160711D-01 MO Center= -4.9D-01, -2.7D-01, 1.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.894066 2 N s 286 -9.981531 11 C px 102 9.402510 4 C px 430 -8.518246 16 N s 431 8.341775 16 N px 488 8.157702 18 O s 72 -8.063122 3 O s 316 -7.977039 12 N py 44 -7.387866 2 N px 258 6.546431 10 C py Vector 109 Occ=0.000000D+00 E= 3.236797D-01 MO Center= -2.5D-02, -3.8D-01, -3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.014615 16 N s 169 17.312429 7 C s 130 -9.782851 5 C s 199 9.313855 8 C px 200 -8.092806 8 C py 102 7.298322 4 C px 133 7.255385 5 C pz 131 -7.027558 5 C px 103 -5.348277 4 C py 172 4.782380 7 C pz Vector 110 Occ=0.000000D+00 E= 3.287091D-01 MO Center= -5.4D-01, 8.7D-02, -3.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 11.290863 5 C py 200 -8.456535 8 C py 430 7.033156 16 N s 459 -6.589141 17 O s 103 -5.947491 4 C py 14 4.823628 1 O s 43 -4.806893 2 N s 171 -4.338283 7 C py 431 4.246314 16 N px 432 4.229057 16 N py Vector 111 Occ=0.000000D+00 E= 3.321828D-01 MO Center= 1.6D-02, -1.9D-01, 6.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.317844 7 C s 43 15.889824 2 N s 130 -11.030624 5 C s 133 9.083391 5 C pz 199 6.420846 8 C px 172 5.501349 7 C pz 102 5.411157 4 C px 103 5.029013 4 C py 228 -4.940231 9 C px 101 -4.737601 4 C s Vector 112 Occ=0.000000D+00 E= 3.375443D-01 MO Center= 2.3D-01, 5.2D-01, -2.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.357282 7 C s 430 14.845321 16 N s 130 -11.460031 5 C s 199 11.280257 8 C px 133 9.826081 5 C pz 229 7.252123 9 C py 258 -6.966099 10 C py 172 6.321687 7 C pz 200 -6.276464 8 C py 316 6.014575 12 N py Vector 113 Occ=0.000000D+00 E= 3.449833D-01 MO Center= -8.4D-02, 4.8D-02, 1.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.329193 16 N s 133 4.560631 5 C pz 104 -4.382400 4 C pz 169 3.923354 7 C s 194 -3.560703 8 C s 201 -3.567891 8 C pz 102 -3.522841 4 C px 200 -3.411164 8 C py 314 3.418275 12 N s 103 -2.988104 4 C py Vector 114 Occ=0.000000D+00 E= 3.540832D-01 MO Center= 4.6D-01, 4.1D-01, 2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.568770 7 C s 133 13.034490 5 C pz 228 10.422499 9 C px 130 -9.107579 5 C s 257 -8.720688 10 C px 316 -7.448879 12 N py 43 6.807687 2 N s 372 -5.973655 14 O s 200 5.042333 8 C py 431 4.929529 16 N px Vector 115 Occ=0.000000D+00 E= 3.549887D-01 MO Center= 5.2D-01, 1.9D-01, 2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 8.760828 12 N s 430 8.407645 16 N s 132 -7.313167 5 C py 43 -6.939714 2 N s 488 -6.855817 18 O s 431 -5.585617 16 N px 229 5.103653 9 C py 372 -4.175903 14 O s 432 -3.978039 16 N py 286 -3.879353 11 C px Vector 116 Occ=0.000000D+00 E= 3.557105D-01 MO Center= 2.4D-01, -7.1D-02, 5.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.681213 2 N s 430 6.256468 16 N s 316 4.105779 12 N py 104 3.854639 4 C pz 258 -3.822873 10 C py 103 3.563111 4 C py 229 3.504209 9 C py 133 -3.231205 5 C pz 199 2.764322 8 C px 14 -2.660297 1 O s Vector 117 Occ=0.000000D+00 E= 3.656780D-01 MO Center= -3.9D-01, -3.0D-02, -7.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.573477 16 N s 200 -7.828021 8 C py 169 7.696947 7 C s 201 6.230998 8 C pz 132 -6.080136 5 C py 229 6.008680 9 C py 171 5.862001 7 C py 199 5.808934 8 C px 287 5.822483 11 C py 314 5.594734 12 N s Vector 118 Occ=0.000000D+00 E= 3.700819D-01 MO Center= -1.3D-01, -1.8D-01, 3.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 10.001421 5 C py 430 -8.420796 16 N s 257 -8.294056 10 C px 169 -7.708279 7 C s 287 7.614790 11 C py 199 -7.305402 8 C px 431 7.273580 16 N px 43 7.015184 2 N s 488 6.682962 18 O s 228 5.374784 9 C px Vector 119 Occ=0.000000D+00 E= 3.755170D-01 MO Center= -6.9D-01, -3.0D-01, -1.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.201971 2 N s 130 -9.275302 5 C s 103 9.136540 4 C py 430 8.145419 16 N s 169 7.604552 7 C s 102 7.441830 4 C px 229 -5.425542 9 C py 258 5.375499 10 C py 101 -5.326822 4 C s 256 -5.110305 10 C s Vector 120 Occ=0.000000D+00 E= 3.763285D-01 MO Center= 7.3D-02, -2.6D-01, 2.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 9.852372 12 N s 44 -9.205884 2 N px 132 9.040279 5 C py 43 8.770578 2 N s 102 8.595395 4 C px 72 -7.642524 3 O s 200 -6.295892 8 C py 287 -6.073359 11 C py 286 -5.492825 11 C px 229 5.084253 9 C py Vector 121 Occ=0.000000D+00 E= 3.815308D-01 MO Center= 6.6D-02, 9.6D-03, -5.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.087504 7 C s 430 -4.349071 16 N s 286 -4.117605 11 C px 172 3.994542 7 C pz 130 -3.707733 5 C s 516 -3.449921 20 H s 317 -3.391406 12 N pz 223 3.243626 9 C s 259 3.227557 10 C pz 102 3.206066 4 C px Vector 122 Occ=0.000000D+00 E= 3.892639D-01 MO Center= 2.8D-01, -2.7D-01, 2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.697008 16 N s 132 6.266095 5 C py 314 6.207483 12 N s 130 -6.082993 5 C s 287 5.418232 11 C py 44 -4.927928 2 N px 200 -4.946255 8 C py 229 4.914851 9 C py 256 -4.695382 10 C s 104 4.650944 4 C pz Vector 123 Occ=0.000000D+00 E= 3.919084D-01 MO Center= -6.3D-01, -2.1D-01, -3.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.975547 7 C s 131 -8.091722 5 C px 133 5.058665 5 C pz 149 -4.765780 6 H s 132 -3.934830 5 C py 200 3.607872 8 C py 148 -3.103035 6 H s 130 -3.035519 5 C s 165 2.998216 7 C s 102 2.648128 4 C px Vector 124 Occ=0.000000D+00 E= 3.993910D-01 MO Center= 2.2D-01, -4.9D-02, 2.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.828034 7 C s 130 -5.901626 5 C s 131 5.708849 5 C px 287 4.643736 11 C py 257 4.428434 10 C px 285 -4.114665 11 C s 537 4.020913 22 H s 133 3.899818 5 C pz 149 3.271469 6 H s 230 -3.211513 9 C pz Vector 125 Occ=0.000000D+00 E= 4.064866D-01 MO Center= 1.1D-01, 2.1D-01, 3.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 9.087510 5 C py 229 8.568971 9 C py 316 7.563607 12 N py 287 6.937179 11 C py 200 -6.505257 8 C py 258 -6.024124 10 C py 43 5.166275 2 N s 343 -4.958916 13 O s 103 -4.884071 4 C py 372 4.793644 14 O s Vector 126 Occ=0.000000D+00 E= 4.078742D-01 MO Center= 6.7D-01, 5.3D-01, 3.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.612757 7 C s 133 9.696459 5 C pz 130 -8.624915 5 C s 259 -7.378529 10 C pz 102 6.151922 4 C px 229 -6.008140 9 C py 44 -5.564429 2 N px 200 5.563599 8 C py 230 5.497429 9 C pz 131 -4.574961 5 C px Vector 127 Occ=0.000000D+00 E= 4.100925D-01 MO Center= -4.6D-01, 3.8D-01, -2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -4.578572 7 C s 131 4.165874 5 C px 488 -3.856790 18 O s 171 -3.734414 7 C py 14 -3.517587 1 O s 201 -3.336567 8 C pz 72 3.283605 3 O s 44 3.037539 2 N px 314 3.019302 12 N s 102 -2.935541 4 C px Vector 128 Occ=0.000000D+00 E= 4.123217D-01 MO Center= -5.3D-02, -2.3D-01, -3.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.172975 7 C s 286 9.631419 11 C px 199 6.792025 8 C px 431 -6.121619 16 N px 130 -5.614596 5 C s 104 4.835928 4 C pz 102 -4.742576 4 C px 43 4.217064 2 N s 537 -4.185348 22 H s 200 -3.580005 8 C py Vector 129 Occ=0.000000D+00 E= 4.161244D-01 MO Center= -6.1D-02, 9.0D-01, 4.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 9.704219 8 C px 131 -9.195220 5 C px 286 -9.221210 11 C px 102 8.652459 4 C px 257 8.609088 10 C px 228 -8.326897 9 C px 169 -6.971418 7 C s 431 -6.120635 16 N px 488 -5.976082 18 O s 44 -5.595355 2 N px Vector 130 Occ=0.000000D+00 E= 4.203303D-01 MO Center= -4.6D-01, -2.3D-01, -2.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 25.020233 7 C s 130 -11.603210 5 C s 131 7.685001 5 C px 286 7.661707 11 C px 430 7.386637 16 N s 172 7.145017 7 C pz 101 -5.517802 4 C s 256 -5.174594 10 C s 259 -4.795324 10 C pz 288 4.792817 11 C pz Vector 131 Occ=0.000000D+00 E= 4.315631D-01 MO Center= -4.9D-01, 1.1D+00, 1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 11.475094 8 C px 133 11.394152 5 C pz 169 11.004400 7 C s 102 9.649476 4 C px 201 -9.392219 8 C pz 257 8.658208 10 C px 228 -8.599130 9 C px 286 -7.189747 11 C px 130 -6.429547 5 C s 431 -6.137254 16 N px Vector 132 Occ=0.000000D+00 E= 4.330976D-01 MO Center= -1.6D-01, 2.7D-01, -3.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.878843 7 C s 132 6.844809 5 C py 433 4.847311 16 N pz 228 4.754848 9 C px 43 4.399696 2 N s 517 -4.206035 20 H s 316 -4.183019 12 N py 431 4.202175 16 N px 432 4.153528 16 N py 229 -4.073406 9 C py Vector 133 Occ=0.000000D+00 E= 4.370242D-01 MO Center= 9.1D-01, 1.4D-01, 4.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 15.213370 8 C py 132 -10.518008 5 C py 432 -9.037343 16 N py 103 8.336736 4 C py 316 -8.082546 12 N py 228 7.840546 9 C px 257 -7.766760 10 C px 199 -7.627118 8 C px 169 6.559882 7 C s 258 5.701630 10 C py Vector 134 Occ=0.000000D+00 E= 4.373789D-01 MO Center= 1.4D-01, -1.5D-01, 1.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.574820 7 C s 104 7.052289 4 C pz 102 6.359819 4 C px 44 -5.900986 2 N px 229 5.557987 9 C py 130 -5.259120 5 C s 46 -5.214237 2 N pz 316 4.861099 12 N py 286 -4.768862 11 C px 258 -4.556808 10 C py Vector 135 Occ=0.000000D+00 E= 4.394040D-01 MO Center= 1.2D-01, -8.8D-02, -1.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.869217 7 C s 130 -12.512270 5 C s 102 12.235245 4 C px 199 10.572895 8 C px 259 10.421631 10 C pz 230 -9.713422 9 C pz 44 -8.600333 2 N px 201 8.170669 8 C pz 257 7.938350 10 C px 430 7.921751 16 N s Vector 136 Occ=0.000000D+00 E= 4.424062D-01 MO Center= -4.6D-01, 1.1D+00, 8.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 9.345405 23 H s 257 8.608434 10 C px 286 -7.643557 11 C px 401 -6.183931 15 O s 102 6.076391 4 C px 229 6.077788 9 C py 228 -6.005285 9 C px 199 5.835037 8 C px 131 -5.256685 5 C px 402 3.850776 15 O px Vector 137 Occ=0.000000D+00 E= 4.460677D-01 MO Center= 3.0D-01, -2.6D-01, 2.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.958132 10 C px 287 -7.552577 11 C py 103 6.363693 4 C py 315 -6.096246 12 N px 401 4.626200 15 O s 314 4.554970 12 N s 200 -4.287445 8 C py 169 -4.187240 7 C s 228 -3.929955 9 C px 537 -3.598174 22 H s Vector 138 Occ=0.000000D+00 E= 4.510607D-01 MO Center= 8.2D-01, -8.7D-02, 3.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.195404 7 C s 286 10.394418 11 C px 130 -9.765731 5 C s 257 -8.667866 10 C px 287 8.603369 11 C py 133 7.915450 5 C pz 316 7.616850 12 N py 103 -7.357182 4 C py 43 7.190435 2 N s 132 6.515594 5 C py Vector 139 Occ=0.000000D+00 E= 4.572743D-01 MO Center= 6.6D-03, -8.8D-01, -2.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 8.861692 2 N py 103 -8.682049 4 C py 132 8.469834 5 C py 169 -8.304244 7 C s 287 7.511386 11 C py 14 6.324283 1 O s 315 -5.710590 12 N px 258 -4.964503 10 C py 430 -4.929772 16 N s 257 4.652444 10 C px Vector 140 Occ=0.000000D+00 E= 4.608728D-01 MO Center= 2.0D-01, -3.3D-01, 4.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 8.003503 15 O s 258 -7.059916 10 C py 229 5.880591 9 C py 200 -5.836153 8 C py 431 -4.024066 16 N px 546 -3.949405 23 H s 516 -3.601717 20 H s 45 -3.452276 2 N py 287 3.297291 11 C py 316 3.282662 12 N py Vector 141 Occ=0.000000D+00 E= 4.646146D-01 MO Center= -6.5D-02, 4.6D-02, 2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 16.369937 5 C py 104 6.944657 4 C pz 200 -6.665469 8 C py 432 6.654978 16 N py 316 -6.578587 12 N py 46 -5.900467 2 N pz 228 5.772928 9 C px 286 -5.602609 11 C px 288 -5.274164 11 C pz 430 -4.956481 16 N s Vector 142 Occ=0.000000D+00 E= 4.709415D-01 MO Center= 3.4D-01, -5.8D-01, 5.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 8.116911 2 N px 97 -8.121172 4 C s 102 -7.882020 4 C px 401 7.620226 15 O s 257 -6.436456 10 C px 286 5.981549 11 C px 315 6.004218 12 N px 546 -5.990684 23 H s 72 5.716869 3 O s 343 -5.392156 13 O s Vector 143 Occ=0.000000D+00 E= 4.761748D-01 MO Center= -3.1D-01, -3.4D-01, -2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.970730 7 C s 43 11.060955 2 N s 430 10.538901 16 N s 130 -10.401996 5 C s 14 -8.432961 1 O s 228 8.165456 9 C px 133 7.387309 5 C pz 44 7.037911 2 N px 287 7.019616 11 C py 257 -6.536672 10 C px Vector 144 Occ=0.000000D+00 E= 4.839285D-01 MO Center= 1.5D-01, 1.0D+00, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 -11.013611 8 C py 199 10.161857 8 C px 432 8.953010 16 N py 194 8.068431 8 C s 228 -6.949780 9 C px 430 6.970086 16 N s 431 -6.643062 16 N px 316 6.442640 12 N py 169 6.009832 7 C s 133 5.521099 5 C pz Vector 145 Occ=0.000000D+00 E= 4.944822D-01 MO Center= 7.4D-01, 1.9D-01, 1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 10.757968 4 C px 286 -10.345475 11 C px 229 -9.676802 9 C py 258 9.507580 10 C py 316 -8.928068 12 N py 132 -8.352725 5 C py 287 -8.213517 11 C py 401 7.591607 15 O s 200 7.066528 8 C py 72 -6.942504 3 O s Vector 146 Occ=0.000000D+00 E= 5.002725D-01 MO Center= -9.3D-03, -5.3D-02, 1.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.483014 7 C s 314 11.163923 12 N s 130 -10.272141 5 C s 133 8.190939 5 C pz 228 7.321728 9 C px 43 7.230925 2 N s 257 -6.452816 10 C px 430 6.354140 16 N s 372 -6.248990 14 O s 459 -5.903323 17 O s Vector 147 Occ=0.000000D+00 E= 5.063442D-01 MO Center= 1.5D-01, -8.7D-01, -1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 25.908612 2 N s 314 16.685089 12 N s 257 -13.255746 10 C px 132 9.359843 5 C py 72 -9.104728 3 O s 343 -8.456927 13 O s 229 8.230792 9 C py 315 7.918086 12 N px 287 7.559855 11 C py 258 -6.839015 10 C py Vector 148 Occ=0.000000D+00 E= 5.153267D-01 MO Center= 4.3D-01, 1.2D-01, 1.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 25.457200 12 N s 169 20.911480 7 C s 43 -12.345267 2 N s 430 -12.120105 16 N s 133 11.485878 5 C pz 130 -10.361060 5 C s 257 -10.083589 10 C px 200 9.861713 8 C py 372 -9.377474 14 O s 343 -8.511650 13 O s Vector 149 Occ=0.000000D+00 E= 5.246825D-01 MO Center= 3.7D-01, -8.0D-03, 3.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.068966 7 C s 43 -8.933459 2 N s 72 7.049595 3 O s 430 6.982548 16 N s 199 6.411809 8 C px 316 -5.848432 12 N py 200 -5.764907 8 C py 432 5.314509 16 N py 372 -4.184116 14 O s 286 -4.049941 11 C px Vector 150 Occ=0.000000D+00 E= 5.288591D-01 MO Center= -8.6D-01, -5.5D-01, -1.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 -14.422890 8 C py 430 14.436871 16 N s 169 13.312284 7 C s 199 12.845998 8 C px 257 11.180450 10 C px 287 -9.651826 11 C py 431 -9.091734 16 N px 133 8.922182 5 C pz 228 -8.337961 9 C px 432 8.095194 16 N py Vector 151 Occ=0.000000D+00 E= 5.371375D-01 MO Center= -4.7D-01, 6.0D-01, -7.7D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.114150 16 N s 43 -14.603958 2 N s 132 -9.049694 5 C py 488 -8.111994 18 O s 14 7.314639 1 O s 459 -6.796179 17 O s 169 -6.195306 7 C s 126 5.476954 5 C s 286 -3.990316 11 C px 431 -3.806493 16 N px Vector 152 Occ=0.000000D+00 E= 5.457270D-01 MO Center= -1.7D-01, -1.9D-01, -6.2D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 23.766192 2 N s 430 -17.724555 16 N s 314 -16.657733 12 N s 169 15.588624 7 C s 103 13.307242 4 C py 257 12.590852 10 C px 372 11.866467 14 O s 102 11.606223 4 C px 401 11.083350 15 O s 14 -10.469420 1 O s Vector 153 Occ=0.000000D+00 E= 5.616364D-01 MO Center= 5.9D-01, 2.5D-01, 3.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 22.304197 12 N s 169 -13.759569 7 C s 257 -13.784489 10 C px 126 12.041711 5 C s 343 -11.718413 13 O s 430 -9.466881 16 N s 252 -7.755423 10 C s 133 -7.677953 5 C pz 199 -7.586072 8 C px 102 -7.207658 4 C px Vector 154 Occ=0.000000D+00 E= 5.692779D-01 MO Center= -5.1D-01, 3.8D-01, -5.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 23.553518 16 N s 488 -15.869420 18 O s 314 11.947048 12 N s 281 -11.054444 11 C s 200 -10.433723 8 C py 229 8.256111 9 C py 169 -7.968294 7 C s 258 -7.682040 10 C py 257 -7.331375 10 C px 401 -6.577429 15 O s Vector 155 Occ=0.000000D+00 E= 5.780633D-01 MO Center= -7.1D-01, -5.5D-01, -9.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 28.729616 2 N s 72 -16.047109 3 O s 102 12.530958 4 C px 103 12.346949 4 C py 169 11.590143 7 C s 430 11.317628 16 N s 130 -9.922689 5 C s 44 -9.336868 2 N px 257 8.444863 10 C px 199 8.130882 8 C px Vector 156 Occ=0.000000D+00 E= 5.810424D-01 MO Center= 1.2D-01, 3.5D-02, -2.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 20.158846 16 N s 43 -17.065411 2 N s 488 -13.138784 18 O s 200 -10.532425 8 C py 199 10.050466 8 C px 103 -9.014310 4 C py 431 -8.431036 16 N px 281 7.537803 11 C s 72 7.395639 3 O s 169 6.312372 7 C s Vector 157 Occ=0.000000D+00 E= 5.889018D-01 MO Center= 3.0D-01, -2.5D-02, -1.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 28.850642 16 N s 169 14.712265 7 C s 459 -13.420038 17 O s 200 -12.549701 8 C py 343 12.507489 13 O s 199 11.374420 8 C px 372 -10.733628 14 O s 72 10.308251 3 O s 316 -10.118066 12 N py 14 -9.272993 1 O s Vector 158 Occ=0.000000D+00 E= 5.978395D-01 MO Center= -8.7D-01, 4.2D-02, -6.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.975834 7 C s 459 -20.047747 17 O s 133 15.914898 5 C pz 14 -13.142176 1 O s 431 12.858009 16 N px 488 12.215001 18 O s 72 10.099409 3 O s 432 10.086190 16 N py 228 9.849305 9 C px 257 -9.890811 10 C px Vector 159 Occ=0.000000D+00 E= 6.025092D-01 MO Center= -3.1D-01, -2.2D-01, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.903195 12 N s 343 -8.631033 13 O s 430 8.056648 16 N s 126 -7.968881 5 C s 488 -6.806607 18 O s 43 6.383511 2 N s 257 -6.360516 10 C px 72 -6.201262 3 O s 223 -5.916164 9 C s 316 4.490489 12 N py Vector 160 Occ=0.000000D+00 E= 6.067339D-01 MO Center= 2.0D-01, -1.6D-01, -1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.978557 7 C s 430 17.187472 16 N s 126 13.455677 5 C s 343 12.754021 13 O s 43 11.780079 2 N s 130 -10.935526 5 C s 488 -9.854205 18 O s 314 -9.615181 12 N s 257 9.360115 10 C px 316 -9.323799 12 N py Vector 161 Occ=0.000000D+00 E= 6.146263D-01 MO Center= 7.7D-02, -1.5D-01, -4.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 17.698564 12 N py 343 -17.205376 13 O s 430 16.334412 16 N s 372 14.228412 14 O s 286 13.290695 11 C px 44 12.709951 2 N px 72 11.101596 3 O s 169 10.490239 7 C s 102 -8.587188 4 C px 258 -8.514355 10 C py Vector 162 Occ=0.000000D+00 E= 6.196509D-01 MO Center= 2.1D-01, -8.7D-02, 5.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 16.706121 17 O s 372 -14.597735 14 O s 132 -13.369408 5 C py 430 -13.031835 16 N s 316 -12.662777 12 N py 200 12.007886 8 C py 14 -11.373512 1 O s 343 9.353162 13 O s 103 9.034321 4 C py 314 9.051740 12 N s Vector 163 Occ=0.000000D+00 E= 6.383679D-01 MO Center= -2.0D-01, -5.3D-02, -3.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.062507 7 C s 488 -9.018763 18 O s 430 7.136701 16 N s 43 7.078417 2 N s 257 6.973460 10 C px 199 6.364145 8 C px 431 -6.202856 16 N px 72 -6.168907 3 O s 165 6.075227 7 C s 130 -5.717590 5 C s Vector 164 Occ=0.000000D+00 E= 6.399059D-01 MO Center= -6.2D-01, -1.2D+00, -4.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 20.287706 1 O s 44 -17.642944 2 N px 72 -17.695829 3 O s 45 9.034425 2 N py 132 7.876923 5 C py 286 -7.205625 11 C px 46 -7.119701 2 N pz 430 -6.368741 16 N s 223 -5.927278 9 C s 43 -5.860288 2 N s Vector 165 Occ=0.000000D+00 E= 6.447118D-01 MO Center= 1.2D-01, 3.3D-01, 1.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 19.269038 17 O s 488 -19.088630 18 O s 431 -14.924341 16 N px 372 13.697589 14 O s 316 11.485339 12 N py 343 -10.513725 13 O s 432 -10.334212 16 N py 132 -9.963538 5 C py 228 -9.984596 9 C px 72 9.226628 3 O s Vector 166 Occ=0.000000D+00 E= 6.547635D-01 MO Center= -1.4D-02, -4.4D-01, -4.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.233876 7 C s 133 11.315082 5 C pz 72 -9.660378 3 O s 130 -9.202486 5 C s 102 8.806131 4 C px 44 -8.757835 2 N px 126 7.544182 5 C s 252 -7.559212 10 C s 14 7.295476 1 O s 131 -7.165587 5 C px Vector 167 Occ=0.000000D+00 E= 6.633203D-01 MO Center= -8.4D-01, -6.9D-02, -1.3D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 11.317553 17 O s 430 -9.335428 16 N s 169 8.640708 7 C s 431 -7.663324 16 N px 194 7.554875 8 C s 200 6.912968 8 C py 488 -6.432436 18 O s 252 -5.725407 10 C s 132 -5.171028 5 C py 316 5.195610 12 N py Vector 168 Occ=0.000000D+00 E= 6.660136D-01 MO Center= -1.0D+00, -5.2D-01, -5.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.054192 2 N s 97 -14.197720 4 C s 14 -9.201317 1 O s 103 8.438894 4 C py 314 -5.281410 12 N s 488 -4.967727 18 O s 165 -4.656113 7 C s 93 4.561703 4 C s 44 4.484446 2 N px 132 -4.091090 5 C py Vector 169 Occ=0.000000D+00 E= 6.738903D-01 MO Center= -8.7D-01, 7.6D-01, -9.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.738313 9 C s 194 -8.850678 8 C s 165 -8.336198 7 C s 459 -8.143063 17 O s 169 -7.642130 7 C s 430 7.131174 16 N s 431 6.377841 16 N px 488 5.776456 18 O s 133 -5.639014 5 C pz 401 -5.285619 15 O s Vector 170 Occ=0.000000D+00 E= 6.768541D-01 MO Center= -5.6D-01, -4.4D-01, -1.5D+00, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.751357 7 C s 133 8.939008 5 C pz 130 -8.090285 5 C s 165 7.126500 7 C s 199 5.274281 8 C px 44 -5.059387 2 N px 430 4.518163 16 N s 132 4.261946 5 C py 102 4.216193 4 C px 314 4.065782 12 N s Vector 171 Occ=0.000000D+00 E= 6.854873D-01 MO Center= 5.4D-03, 4.8D-01, -3.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 9.401746 10 C s 314 -8.385484 12 N s 431 7.635443 16 N px 194 -6.738885 8 C s 72 -6.626240 3 O s 44 -6.115923 2 N px 488 5.825995 18 O s 343 5.655002 13 O s 316 -5.624471 12 N py 14 5.128773 1 O s Vector 172 Occ=0.000000D+00 E= 6.890166D-01 MO Center= -2.9D-01, 1.2D-01, -3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.007606 16 N s 169 10.319557 7 C s 488 -9.005685 18 O s 316 8.499303 12 N py 199 8.099273 8 C px 286 7.937846 11 C px 343 -7.293338 13 O s 130 -6.506901 5 C s 133 6.362838 5 C pz 194 -6.141283 8 C s Vector 173 Occ=0.000000D+00 E= 6.953737D-01 MO Center= -4.5D-01, 7.8D-01, -7.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.346381 7 C s 72 -9.402578 3 O s 44 -8.802636 2 N px 102 8.743822 4 C px 130 -8.663954 5 C s 431 -7.471828 16 N px 223 7.198847 9 C s 314 7.206833 12 N s 199 6.779677 8 C px 132 -6.742066 5 C py Vector 174 Occ=0.000000D+00 E= 7.106070D-01 MO Center= -2.3D-02, 6.9D-01, 1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.103270 5 C s 432 5.723729 16 N py 194 5.415670 8 C s 43 -5.382019 2 N s 165 -5.243994 7 C s 229 4.423351 9 C py 103 -4.225938 4 C py 546 -4.237299 23 H s 200 -3.899688 8 C py 132 3.704489 5 C py Vector 175 Occ=0.000000D+00 E= 7.201312D-01 MO Center= -2.2D-02, -9.4D-02, -4.3D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 11.171432 12 N s 257 -10.119647 10 C px 252 -10.016265 10 C s 126 8.954970 5 C s 169 -8.045104 7 C s 199 -7.180720 8 C px 194 -6.894902 8 C s 223 6.795849 9 C s 102 -6.602579 4 C px 228 6.296789 9 C px Vector 176 Occ=0.000000D+00 E= 7.290406D-01 MO Center= -1.2D-01, -2.5D-01, -4.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.298588 7 C s 126 -11.489781 5 C s 130 -10.449634 5 C s 97 9.918576 4 C s 165 9.215005 7 C s 133 8.132119 5 C pz 102 6.918579 4 C px 316 -5.016654 12 N py 430 4.839308 16 N s 172 4.778667 7 C pz Vector 177 Occ=0.000000D+00 E= 7.358285D-01 MO Center= 1.5D-01, -1.2D-01, -6.7D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 12.623017 12 N s 169 -9.020357 7 C s 546 6.443862 23 H s 126 6.054815 5 C s 252 -5.902071 10 C s 44 -5.580787 2 N px 72 -5.203511 3 O s 401 -5.169841 15 O s 372 -4.683051 14 O s 287 -4.653128 11 C py Vector 178 Occ=0.000000D+00 E= 7.366453D-01 MO Center= -2.4D-01, 5.5D-02, -7.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.322364 7 C s 130 -12.336400 5 C s 133 9.603491 5 C pz 43 9.067196 2 N s 165 8.179071 7 C s 314 7.509779 12 N s 459 -6.808113 17 O s 172 6.725355 7 C pz 430 6.434577 16 N s 198 -6.052437 8 C s Vector 179 Occ=0.000000D+00 E= 7.455372D-01 MO Center= -1.9D-01, 3.8D-01, 2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.341945 5 C s 252 11.140242 10 C s 546 -9.218697 23 H s 281 -8.337558 11 C s 131 -7.917006 5 C px 194 -6.368977 8 C s 343 5.124627 13 O s 430 5.009693 16 N s 401 4.707162 15 O s 287 4.493960 11 C py Vector 180 Occ=0.000000D+00 E= 7.571201D-01 MO Center= -8.0D-02, 6.4D-01, -2.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 10.331931 23 H s 200 10.249463 8 C py 401 -8.824927 15 O s 223 8.223259 9 C s 169 7.313828 7 C s 130 -5.367314 5 C s 133 5.080725 5 C pz 316 -4.937205 12 N py 194 4.791258 8 C s 132 -4.606766 5 C py Vector 181 Occ=0.000000D+00 E= 7.695500D-01 MO Center= -1.2D+00, -1.6D-01, -1.7D+00, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.328097 7 C s 165 11.547378 7 C s 130 -10.327576 5 C s 131 8.945309 5 C px 286 6.827378 11 C px 516 -5.801882 20 H s 506 -5.428651 19 H s 172 5.208478 7 C pz 526 -4.691026 21 H s 257 -4.460990 10 C px Vector 182 Occ=0.000000D+00 E= 7.776960D-01 MO Center= 5.3D-02, -6.8D-01, -6.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.956704 7 C s 130 -12.537870 5 C s 43 10.607188 2 N s 430 9.564413 16 N s 133 8.666565 5 C pz 287 -8.326782 11 C py 546 -8.050324 23 H s 536 -6.810034 22 H s 102 6.686029 4 C px 199 6.200898 8 C px Vector 183 Occ=0.000000D+00 E= 8.015188D-01 MO Center= 8.7D-02, -2.3D-01, -1.7D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.827301 9 C s 401 -6.538115 15 O s 281 6.273302 11 C s 252 -5.816800 10 C s 126 4.850843 5 C s 131 -4.447744 5 C px 148 -4.298252 6 H s 224 4.199146 9 C px 287 -3.793908 11 C py 169 3.566272 7 C s Vector 184 Occ=0.000000D+00 E= 8.070245D-01 MO Center= 3.9D-01, -2.6D-01, 6.0D-03, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.198423 7 C s 130 -15.402134 5 C s 43 11.523355 2 N s 133 11.432884 5 C pz 102 11.135157 4 C px 199 9.169109 8 C px 72 -6.720696 3 O s 131 -5.795219 5 C px 430 5.721125 16 N s 256 -5.433522 10 C s Vector 185 Occ=0.000000D+00 E= 8.096683D-01 MO Center= -1.7D-01, -3.6D-01, -1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.749748 2 N s 97 -15.301182 4 C s 430 -14.200692 16 N s 194 11.428787 8 C s 252 11.409703 10 C s 223 -9.688757 9 C s 314 -8.606629 12 N s 488 6.437883 18 O s 401 5.597566 15 O s 546 -5.483917 23 H s Vector 186 Occ=0.000000D+00 E= 8.285379D-01 MO Center= -3.0D-01, 1.4D-02, -1.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.138639 16 N s 169 15.706418 7 C s 165 11.397258 7 C s 130 -10.018703 5 C s 194 -8.934435 8 C s 199 7.372302 8 C px 102 6.976344 4 C px 133 5.674859 5 C pz 223 5.392623 9 C s 97 -5.016491 4 C s Vector 187 Occ=0.000000D+00 E= 8.342433D-01 MO Center= 4.9D-01, 2.1D-01, 5.9D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.575205 9 C s 310 -8.148143 12 N s 194 -5.919341 8 C s 97 -5.792056 4 C s 195 -5.774736 8 C px 165 5.575772 7 C s 169 -5.225303 7 C s 229 5.114080 9 C py 130 4.990138 5 C s 224 -4.914962 9 C px Vector 188 Occ=0.000000D+00 E= 8.466993D-01 MO Center= 8.4D-01, 7.8D-02, 4.7D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 12.671978 10 C s 314 -10.547403 12 N s 546 6.621261 23 H s 126 -4.841827 5 C s 310 4.481960 12 N s 165 4.308931 7 C s 132 -4.095198 5 C py 254 -4.077706 10 C py 282 -3.999484 11 C px 98 -3.574545 4 C px Vector 189 Occ=0.000000D+00 E= 8.475688D-01 MO Center= -5.4D-02, -4.6D-01, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -12.616942 10 C s 169 12.175710 7 C s 43 12.099770 2 N s 130 -11.456191 5 C s 165 9.432147 7 C s 223 9.167719 9 C s 97 -6.936042 4 C s 133 6.354063 5 C pz 287 6.179123 11 C py 39 -5.449911 2 N s Vector 190 Occ=0.000000D+00 E= 8.665089D-01 MO Center= 6.9D-02, 7.3D-01, 1.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 8.384641 23 H s 401 -6.636644 15 O s 430 5.900900 16 N s 194 -5.493049 8 C s 165 5.445042 7 C s 223 -5.461168 9 C s 314 5.124448 12 N s 169 5.034077 7 C s 130 -4.417682 5 C s 257 -4.085382 10 C px Vector 191 Occ=0.000000D+00 E= 8.718521D-01 MO Center= 4.5D-01, -3.3D-01, 9.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.691066 9 C s 194 -11.341627 8 C s 39 -6.700588 2 N s 97 5.604592 4 C s 488 -5.353660 18 O s 310 5.167174 12 N s 430 5.055883 16 N s 546 4.669076 23 H s 281 -3.871212 11 C s 224 -3.835886 9 C px Vector 192 Occ=0.000000D+00 E= 8.812859D-01 MO Center= -3.0D-01, -3.9D-01, -1.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.067697 4 C s 126 -10.552470 5 C s 169 9.561880 7 C s 165 7.955763 7 C s 223 -7.607305 9 C s 43 -7.219565 2 N s 133 5.773276 5 C pz 194 5.622331 8 C s 254 4.182637 10 C py 282 4.103892 11 C px Vector 193 Occ=0.000000D+00 E= 8.870756D-01 MO Center= -8.0D-01, 5.3D-01, -4.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 -9.336744 7 C s 130 9.071897 5 C s 426 8.613469 16 N s 43 -7.847080 2 N s 169 -7.480444 7 C s 252 -7.241306 10 C s 126 6.936214 5 C s 430 -6.146527 16 N s 102 -5.562389 4 C px 223 5.242869 9 C s Vector 194 Occ=0.000000D+00 E= 8.952860D-01 MO Center= 1.8D-01, -4.9D-01, 2.8D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.113413 11 C s 97 -8.720478 4 C s 98 -8.168922 4 C px 546 6.306917 23 H s 282 -5.787135 11 C px 128 5.709997 5 C py 430 5.228581 16 N s 195 5.003897 8 C px 401 -4.536541 15 O s 39 -4.139020 2 N s Vector 195 Occ=0.000000D+00 E= 9.059453D-01 MO Center= -4.3D-01, 1.4D-01, -2.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.844221 11 C s 97 -9.436297 4 C s 165 -6.116484 7 C s 254 5.974111 10 C py 426 -5.158141 16 N s 195 -4.936453 8 C px 224 -4.862435 9 C px 132 4.320194 5 C py 45 4.126976 2 N py 72 -3.850374 3 O s Vector 196 Occ=0.000000D+00 E= 9.115839D-01 MO Center= 2.6D-01, 5.9D-01, 2.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 6.327124 9 C px 546 -5.611916 23 H s 254 -5.427588 10 C py 199 -4.906773 8 C px 257 -4.818724 10 C px 98 -4.274145 4 C px 128 4.164119 5 C py 195 4.114157 8 C px 126 -4.001298 5 C s 281 -3.994752 11 C s Vector 197 Occ=0.000000D+00 E= 9.211384D-01 MO Center= 2.7D-01, -1.7D-01, -4.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 20.837876 11 C s 252 -14.182460 10 C s 97 -10.173260 4 C s 401 7.374855 15 O s 430 -7.302359 16 N s 546 -7.060962 23 H s 98 -6.896721 4 C px 165 6.204754 7 C s 43 -5.874376 2 N s 169 -5.289769 7 C s Vector 198 Occ=0.000000D+00 E= 9.321474D-01 MO Center= -5.4D-01, 5.2D-01, -5.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.991132 7 C s 194 -10.371307 8 C s 223 8.689347 9 C s 169 -8.429004 7 C s 401 -6.745416 15 O s 546 6.188729 23 H s 459 -5.166178 17 O s 132 4.468664 5 C py 129 4.414058 5 C pz 97 -4.286488 4 C s Vector 199 Occ=0.000000D+00 E= 9.583494D-01 MO Center= -1.6D-01, -2.1D-01, 1.0D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.167112 2 N s 426 7.025402 16 N s 252 5.201986 10 C s 225 5.001031 9 C py 401 -5.000788 15 O s 43 4.704005 2 N s 99 4.240927 4 C py 310 4.012397 12 N s 169 3.990441 7 C s 253 -3.865298 10 C px Vector 200 Occ=0.000000D+00 E= 9.681674D-01 MO Center= -6.8D-02, -4.1D-01, -3.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.017084 7 C s 133 8.885729 5 C pz 39 6.531792 2 N s 130 -6.026758 5 C s 310 5.119463 12 N s 199 4.756643 8 C px 281 -4.606560 11 C s 43 4.231949 2 N s 99 3.989544 4 C py 194 3.598839 8 C s Vector 201 Occ=0.000000D+00 E= 9.855021D-01 MO Center= -1.4D-01, -8.5D-02, -5.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.600887 12 N s 281 -5.857678 11 C s 253 -4.605361 10 C px 252 -3.902412 10 C s 430 -3.867624 16 N s 196 3.423718 8 C py 401 3.235201 15 O s 199 -2.998065 8 C px 311 -2.883052 12 N px 225 -2.682419 9 C py Vector 202 Occ=0.000000D+00 E= 9.867583D-01 MO Center= 1.1D+00, -1.0D-01, 3.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.438488 7 C s 316 -4.312059 12 N py 102 4.165300 4 C px 133 4.102670 5 C pz 223 -3.943926 9 C s 103 3.548249 4 C py 258 3.364921 10 C py 259 3.231091 10 C pz 287 -3.156115 11 C py 200 3.066353 8 C py Vector 203 Occ=0.000000D+00 E= 9.950284D-01 MO Center= -9.7D-01, -2.7D-01, -1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 5.804631 8 C py 310 5.479338 12 N s 104 4.843027 4 C pz 201 -4.760893 8 C pz 252 -3.460024 10 C s 257 -3.357162 10 C px 432 -3.178465 16 N py 433 2.892716 16 N pz 102 -2.816679 4 C px 165 2.826117 7 C s Vector 204 Occ=0.000000D+00 E= 1.008833D+00 MO Center= -4.2D-01, 2.8D-01, -4.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.422304 9 C s 310 -5.283166 12 N s 252 4.978867 10 C s 401 -4.309696 15 O s 97 4.155253 4 C s 225 3.623982 9 C py 281 -3.533736 11 C s 430 3.164995 16 N s 254 -2.854009 10 C py 253 2.328672 10 C px Vector 205 Occ=0.000000D+00 E= 1.018552D+00 MO Center= -2.8D-01, -1.6D-01, -6.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.699746 11 C s 426 -6.683494 16 N s 43 6.470448 2 N s 194 5.947927 8 C s 314 -5.568678 12 N s 430 -4.391308 16 N s 98 -4.254102 4 C px 401 4.152934 15 O s 546 -4.077101 23 H s 196 3.902924 8 C py Vector 206 Occ=0.000000D+00 E= 1.037986D+00 MO Center= 2.9D-01, -1.9D-01, 1.9D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -10.878997 9 C s 126 10.448485 5 C s 252 6.814345 10 C s 254 5.181712 10 C py 39 3.846520 2 N s 132 -3.628832 5 C py 430 3.642164 16 N s 431 -3.528481 16 N px 194 -3.494084 8 C s 228 -3.474369 9 C px Vector 207 Occ=0.000000D+00 E= 1.049580D+00 MO Center= 1.2D+00, -1.4D-02, 3.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.575173 5 C s 225 -7.074228 9 C py 310 -7.029920 12 N s 43 6.630983 2 N s 314 6.433547 12 N s 254 -6.254426 10 C py 253 5.292092 10 C px 224 4.511899 9 C px 196 4.457636 8 C py 401 4.174108 15 O s Vector 208 Occ=0.000000D+00 E= 1.051638D+00 MO Center= -7.3D-01, -6.0D-01, -5.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.045092 5 C s 43 8.299059 2 N s 39 -6.371224 2 N s 223 -6.320864 9 C s 430 -5.183439 16 N s 99 -5.023569 4 C py 97 4.450841 4 C s 14 -4.084023 1 O s 310 3.693889 12 N s 281 -3.434907 11 C s Vector 209 Occ=0.000000D+00 E= 1.055340D+00 MO Center= -7.5D-02, 5.3D-01, 7.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.902511 5 C s 430 10.381962 16 N s 252 -10.328770 10 C s 194 -7.443918 8 C s 314 -5.186182 12 N s 459 -5.100343 17 O s 97 -4.980868 4 C s 228 4.957252 9 C px 225 -4.762981 9 C py 99 -4.401131 4 C py Vector 210 Occ=0.000000D+00 E= 1.067613D+00 MO Center= 4.0D-01, -1.3D-02, 9.7D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.097362 11 C s 194 -6.519996 8 C s 254 6.426088 10 C py 224 -4.827117 9 C px 165 4.226800 7 C s 169 4.127659 7 C s 314 -3.824625 12 N s 126 -3.731652 5 C s 39 -3.690964 2 N s 253 3.603072 10 C px Vector 211 Occ=0.000000D+00 E= 1.080618D+00 MO Center= -3.0D-02, 2.9D-01, -2.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.410315 7 C s 194 7.447950 8 C s 165 6.943382 7 C s 126 -6.772249 5 C s 223 -6.795580 9 C s 426 -6.774455 16 N s 97 5.947152 4 C s 252 5.689693 10 C s 430 5.673143 16 N s 130 -4.730155 5 C s Vector 212 Occ=0.000000D+00 E= 1.105317D+00 MO Center= 2.0D-01, 8.3D-01, 6.1D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 14.536244 8 C s 126 12.960096 5 C s 224 10.425944 9 C px 426 -10.311844 16 N s 169 -7.320225 7 C s 196 7.304620 8 C py 281 -6.612286 11 C s 165 -6.261472 7 C s 310 5.922039 12 N s 223 -4.510523 9 C s Vector 213 Occ=0.000000D+00 E= 1.118186D+00 MO Center= 1.4D-01, -2.0D-02, -2.8D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.873718 11 C s 97 -8.635859 4 C s 39 6.507141 2 N s 252 -6.208797 10 C s 253 5.303997 10 C px 430 -5.186664 16 N s 99 4.710215 4 C py 310 -4.547718 12 N s 223 4.332351 9 C s 257 4.012988 10 C px Vector 214 Occ=0.000000D+00 E= 1.126537D+00 MO Center= 1.5D-01, 4.2D-03, 2.6D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.107028 5 C s 43 -8.392677 2 N s 194 -7.774328 8 C s 169 -6.843842 7 C s 99 -5.515231 4 C py 254 5.402451 10 C py 224 -4.821216 9 C px 130 4.635765 5 C s 225 4.112094 9 C py 282 3.440723 11 C px Vector 215 Occ=0.000000D+00 E= 1.140270D+00 MO Center= -4.0D-01, -5.0D-01, -2.9D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.040039 9 C s 252 -10.706560 10 C s 281 9.902808 11 C s 97 -9.355635 4 C s 253 8.905540 10 C px 126 -8.145859 5 C s 430 6.558893 16 N s 43 -6.134438 2 N s 314 -5.458229 12 N s 132 -5.088508 5 C py Vector 216 Occ=0.000000D+00 E= 1.144225D+00 MO Center= 1.5D-02, -4.2D-01, -1.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.582385 2 N s 194 5.067489 8 C s 97 4.025287 4 C s 310 3.916720 12 N s 131 -3.183930 5 C px 199 2.954049 8 C px 253 -2.944008 10 C px 39 -2.857937 2 N s 282 2.734707 11 C px 252 -2.625578 10 C s Vector 217 Occ=0.000000D+00 E= 1.161332D+00 MO Center= -3.2D-01, -1.9D-01, -3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.577997 5 C s 196 7.484292 8 C py 194 -7.241705 8 C s 97 -6.913162 4 C s 252 -6.666338 10 C s 223 5.275580 9 C s 281 4.726867 11 C s 310 4.354638 12 N s 225 -4.191537 9 C py 129 3.800227 5 C pz Vector 218 Occ=0.000000D+00 E= 1.172340D+00 MO Center= 3.7D-01, 2.3D-01, -9.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.270808 7 C s 426 -4.648260 16 N s 310 -4.554567 12 N s 194 -3.973017 8 C s 224 -3.428865 9 C px 343 3.242000 13 O s 195 -3.058823 8 C px 102 2.837918 4 C px 254 2.777096 10 C py 133 2.718546 5 C pz Vector 219 Occ=0.000000D+00 E= 1.177232D+00 MO Center= 8.5D-01, 1.6D-01, 9.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 9.721867 10 C s 430 -4.683837 16 N s 343 -4.444185 13 O s 43 -3.850105 2 N s 311 3.422470 12 N px 281 -3.400306 11 C s 224 -3.130703 9 C px 131 2.889137 5 C px 165 -2.837798 7 C s 98 2.732420 4 C px Vector 220 Occ=0.000000D+00 E= 1.185377D+00 MO Center= -5.6D-01, 5.9D-02, -7.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.310518 5 C s 223 11.931317 9 C s 426 -11.361777 16 N s 252 -11.173154 10 C s 97 -9.346295 4 C s 281 8.831833 11 C s 196 8.659602 8 C py 169 7.559362 7 C s 127 7.036581 5 C px 225 -6.774589 9 C py Vector 221 Occ=0.000000D+00 E= 1.187004D+00 MO Center= -4.6D-01, -9.4D-01, -2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.038397 9 C s 39 7.594415 2 N s 281 6.712190 11 C s 165 6.662884 7 C s 253 5.296008 10 C px 97 -5.013608 4 C s 194 -4.813736 8 C s 252 -4.817580 10 C s 132 -4.334547 5 C py 14 -4.191420 1 O s Vector 222 Occ=0.000000D+00 E= 1.190038D+00 MO Center= -1.8D-01, 1.4D+00, 3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.154208 5 C s 97 -6.704430 4 C s 401 -5.938985 15 O s 459 5.229899 17 O s 195 4.061288 8 C px 99 -3.805096 4 C py 314 3.772874 12 N s 229 3.713827 9 C py 430 -3.434400 16 N s 282 -2.955686 11 C px Vector 223 Occ=0.000000D+00 E= 1.200815D+00 MO Center= 2.8D-01, -1.5D+00, 8.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.918363 5 C s 430 5.283906 16 N s 165 -3.749689 7 C s 488 -3.411863 18 O s 43 -3.237436 2 N s 99 -2.651671 4 C py 200 -2.553141 8 C py 103 -2.467457 4 C py 169 -2.452354 7 C s 104 -2.356130 4 C pz Vector 224 Occ=0.000000D+00 E= 1.205593D+00 MO Center= -2.7D-02, 1.5D-02, 8.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.593614 5 C s 281 8.166727 11 C s 252 -7.817068 10 C s 426 -4.702463 16 N s 43 -4.371256 2 N s 97 -3.958253 4 C s 223 3.817272 9 C s 194 -3.562670 8 C s 253 3.459482 10 C px 283 3.339841 11 C py Vector 225 Occ=0.000000D+00 E= 1.208181D+00 MO Center= 4.0D-02, -4.6D-01, -2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.156018 9 C s 169 8.440809 7 C s 165 6.931075 7 C s 194 -6.453093 8 C s 253 5.809735 10 C px 126 -5.620683 5 C s 281 5.275220 11 C s 97 4.299991 4 C s 39 -3.983948 2 N s 130 -3.993993 5 C s Vector 226 Occ=0.000000D+00 E= 1.213860D+00 MO Center= 2.8D-01, -7.0D-01, 1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.224351 5 C s 99 -5.282936 4 C py 426 5.153811 16 N s 39 -4.900975 2 N s 132 4.395145 5 C py 252 -4.298046 10 C s 257 3.883697 10 C px 281 3.880924 11 C s 97 -3.780069 4 C s 488 -3.267159 18 O s Vector 227 Occ=0.000000D+00 E= 1.225243D+00 MO Center= 1.2D+00, 8.3D-01, 2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.894041 9 C s 252 -9.924429 10 C s 194 -9.399604 8 C s 430 -7.458237 16 N s 169 -7.278136 7 C s 126 7.125767 5 C s 253 6.526280 10 C px 225 -5.772627 9 C py 372 5.280148 14 O s 165 -5.139342 7 C s Vector 228 Occ=0.000000D+00 E= 1.227704D+00 MO Center= -4.3D-01, 2.7D-02, -1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -7.402563 3 O s 43 7.150910 2 N s 281 6.502328 11 C s 372 -6.153761 14 O s 39 5.525761 2 N s 314 5.356287 12 N s 430 4.753426 16 N s 103 4.226572 4 C py 287 -4.024134 11 C py 194 -3.724545 8 C s Vector 229 Occ=0.000000D+00 E= 1.233441D+00 MO Center= -3.3D-01, 3.7D-01, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.673342 2 N s 165 -6.398642 7 C s 169 -6.076159 7 C s 133 -5.198393 5 C pz 14 -4.672858 1 O s 103 3.926494 4 C py 72 -3.894225 3 O s 223 -3.589956 9 C s 39 3.466884 2 N s 252 3.440570 10 C s Vector 230 Occ=0.000000D+00 E= 1.240593D+00 MO Center= 1.8D-01, 1.2D-01, 2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.400337 16 N s 281 6.657517 11 C s 126 6.494480 5 C s 488 -4.617430 18 O s 314 4.467376 12 N s 200 -4.259561 8 C py 343 -4.134740 13 O s 426 4.133882 16 N s 97 -4.085106 4 C s 286 3.521639 11 C px Vector 231 Occ=0.000000D+00 E= 1.242416D+00 MO Center= 3.8D-01, 3.9D-01, 9.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 11.906421 10 C s 281 -8.240795 11 C s 430 5.306374 16 N s 39 5.228674 2 N s 169 4.960598 7 C s 283 -4.826944 11 C py 194 4.271148 8 C s 253 -3.892773 10 C px 133 3.558497 5 C pz 195 -3.508101 8 C px Vector 232 Occ=0.000000D+00 E= 1.251202D+00 MO Center= 4.5D-01, -5.2D-01, 1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.109786 5 C s 281 9.542324 11 C s 99 -7.015366 4 C py 39 -6.093152 2 N s 283 4.704492 11 C py 97 -4.417963 4 C s 426 4.356944 16 N s 194 -4.214433 8 C s 372 3.974526 14 O s 430 -3.980929 16 N s Vector 233 Occ=0.000000D+00 E= 1.258276D+00 MO Center= -6.4D-01, 2.5D-02, -4.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 10.105847 10 C s 194 -7.352628 8 C s 43 6.431877 2 N s 14 -4.943960 1 O s 224 -3.929883 9 C px 225 3.924118 9 C py 97 -3.889118 4 C s 39 3.812759 2 N s 310 -3.743018 12 N s 223 -3.657025 9 C s Vector 234 Occ=0.000000D+00 E= 1.263121D+00 MO Center= 6.9D-01, 1.5D-01, -2.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.644274 9 C s 126 7.046319 5 C s 194 -6.191634 8 C s 372 -5.458362 14 O s 314 5.237585 12 N s 97 -5.201248 4 C s 169 -4.748266 7 C s 459 -4.164643 17 O s 72 3.836611 3 O s 165 -3.407257 7 C s Vector 235 Occ=0.000000D+00 E= 1.264867D+00 MO Center= 3.4D-01, 4.2D-01, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.354029 9 C s 194 -11.823300 8 C s 372 6.003318 14 O s 310 -5.552351 12 N s 314 -5.361287 12 N s 195 -5.013802 8 C px 253 4.827907 10 C px 169 -4.726268 7 C s 97 -4.680097 4 C s 224 -4.524990 9 C px Vector 236 Occ=0.000000D+00 E= 1.268812D+00 MO Center= -4.3D-01, 4.9D-01, 6.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -8.428557 18 O s 72 8.259961 3 O s 14 -7.368102 1 O s 431 -7.025788 16 N px 459 6.578662 17 O s 44 6.372152 2 N px 97 -4.656859 4 C s 343 -4.575268 13 O s 372 4.588072 14 O s 194 4.280741 8 C s Vector 237 Occ=0.000000D+00 E= 1.283278D+00 MO Center= -3.1D-01, -6.6D-01, -2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.449059 16 N s 14 6.073016 1 O s 252 5.887587 10 C s 72 -5.655564 3 O s 44 -5.196085 2 N px 169 5.048025 7 C s 426 5.044116 16 N s 130 -4.624616 5 C s 195 4.443006 8 C px 97 -4.308636 4 C s Vector 238 Occ=0.000000D+00 E= 1.284639D+00 MO Center= -5.8D-01, -4.0D-01, -2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.949575 2 N s 169 9.022634 7 C s 459 8.096948 17 O s 488 -8.039963 18 O s 14 -7.505044 1 O s 252 7.147175 10 C s 126 -7.002630 5 C s 431 -6.355195 16 N px 372 -5.794391 14 O s 39 5.746549 2 N s Vector 239 Occ=0.000000D+00 E= 1.288134D+00 MO Center= -3.4D-01, -4.5D-01, -2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.983199 5 C s 194 -8.724987 8 C s 43 -6.380243 2 N s 97 -6.023055 4 C s 314 5.831989 12 N s 254 5.543323 10 C py 459 5.472371 17 O s 45 4.824289 2 N py 131 -4.773531 5 C px 432 -4.709797 16 N py Vector 240 Occ=0.000000D+00 E= 1.297657D+00 MO Center= -2.3D-01, -1.5D-01, -1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.687282 7 C s 314 10.702037 12 N s 343 -8.946705 13 O s 488 7.514057 18 O s 72 7.312915 3 O s 97 6.625956 4 C s 281 -6.209180 11 C s 257 -5.908627 10 C px 431 5.423263 16 N px 310 5.196439 12 N s Vector 241 Occ=0.000000D+00 E= 1.302742D+00 MO Center= -7.2D-01, -5.9D-01, -7.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.963111 5 C s 165 -9.903773 7 C s 169 -7.858786 7 C s 194 -4.939026 8 C s 314 -4.924716 12 N s 343 4.379546 13 O s 133 -4.025707 5 C pz 43 3.956404 2 N s 130 3.963065 5 C s 224 -3.591201 9 C px Vector 242 Occ=0.000000D+00 E= 1.313728D+00 MO Center= 3.0D-01, 1.3D-01, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 12.022625 8 C s 281 -8.795398 11 C s 343 7.322336 13 O s 252 7.010751 10 C s 254 -6.713821 10 C py 97 -6.052042 4 C s 430 -5.764228 16 N s 283 -5.609918 11 C py 39 5.491941 2 N s 223 -5.510981 9 C s Vector 243 Occ=0.000000D+00 E= 1.321529D+00 MO Center= -7.3D-01, 6.2D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 9.136812 12 N s 459 8.308065 17 O s 343 -7.951326 13 O s 430 -7.562299 16 N s 257 -7.071424 10 C px 126 -5.389513 5 C s 488 -5.330409 18 O s 194 5.230205 8 C s 397 4.845864 15 O s 316 4.535431 12 N py Vector 244 Occ=0.000000D+00 E= 1.329964D+00 MO Center= 6.6D-01, 1.2D-01, 9.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.152723 9 C s 281 -14.302017 11 C s 254 -12.527477 10 C py 97 -10.712419 4 C s 430 -8.690379 16 N s 169 -8.404522 7 C s 283 -7.257876 11 C py 43 7.115980 2 N s 343 -6.975093 13 O s 314 6.190065 12 N s Vector 245 Occ=0.000000D+00 E= 1.335106D+00 MO Center= 1.2D-01, 1.3D-01, -1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 17.406448 11 C s 97 -13.666802 4 C s 252 -13.461895 10 C s 169 12.070273 7 C s 14 -7.726914 1 O s 225 -7.720364 9 C py 133 6.919869 5 C pz 72 6.681103 3 O s 98 -6.689462 4 C px 282 -6.660409 11 C px Vector 246 Occ=0.000000D+00 E= 1.345550D+00 MO Center= -1.8D-01, -2.6D-01, -3.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.778347 4 C s 43 6.984307 2 N s 14 -6.729804 1 O s 169 6.275302 7 C s 314 6.251328 12 N s 194 -5.798038 8 C s 282 5.311450 11 C px 126 -4.779913 5 C s 397 -4.782465 15 O s 39 -4.715435 2 N s Vector 247 Occ=0.000000D+00 E= 1.351948D+00 MO Center= -2.3D-01, 4.5D-01, 4.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 14.988698 16 N s 223 -13.119192 9 C s 488 -8.861402 18 O s 372 -8.151077 14 O s 43 7.192222 2 N s 314 6.158794 12 N s 455 6.018253 17 O s 195 5.964091 8 C px 316 -5.493352 12 N py 343 5.157819 13 O s Vector 248 Occ=0.000000D+00 E= 1.355704D+00 MO Center= -3.5D-01, -1.2D+00, -1.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.457385 2 N s 126 -11.375172 5 C s 169 7.869827 7 C s 281 -5.981524 11 C s 68 5.770131 3 O s 72 -5.283670 3 O s 459 -4.926547 17 O s 223 4.883575 9 C s 133 4.461946 5 C pz 488 4.481419 18 O s Vector 249 Occ=0.000000D+00 E= 1.363570D+00 MO Center= 7.0D-01, 1.6D-01, 4.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.840522 1 O s 314 7.915523 12 N s 43 -7.591037 2 N s 372 -7.474567 14 O s 98 6.185737 4 C px 195 -5.963523 8 C px 252 -5.208259 10 C s 126 5.052122 5 C s 282 4.994519 11 C px 368 4.728381 14 O s Vector 250 Occ=0.000000D+00 E= 1.370808D+00 MO Center= -4.8D-01, 6.0D-01, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 13.925384 16 N s 459 -10.297114 17 O s 169 7.389456 7 C s 200 -6.934560 8 C py 484 6.480039 18 O s 432 5.983110 16 N py 199 5.718759 8 C px 194 5.523818 8 C s 455 5.066375 17 O s 254 5.022077 10 C py Vector 251 Occ=0.000000D+00 E= 1.377642D+00 MO Center= -2.7D-01, 2.9D-01, -9.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 11.221820 16 N s 281 -10.259751 11 C s 459 -10.035330 17 O s 43 9.870067 2 N s 169 9.283612 7 C s 314 6.830441 12 N s 126 -6.768864 5 C s 130 -5.846607 5 C s 343 -5.628056 13 O s 254 -5.361502 10 C py Vector 252 Occ=0.000000D+00 E= 1.382657D+00 MO Center= 1.7D-01, -6.3D-01, 5.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.909448 11 C s 97 -11.334257 4 C s 430 10.233649 16 N s 72 9.738285 3 O s 98 -9.775581 4 C px 282 -9.475486 11 C px 14 -8.136045 1 O s 44 7.942106 2 N px 252 7.657614 10 C s 314 -7.671798 12 N s Vector 253 Occ=0.000000D+00 E= 1.395113D+00 MO Center= 2.2D-01, 5.1D-01, 3.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.801531 9 C s 343 10.122614 13 O s 314 -10.057809 12 N s 488 8.441362 18 O s 430 -6.971410 16 N s 339 -5.971507 13 O s 281 5.590162 11 C s 431 5.251083 16 N px 316 -5.102347 12 N py 459 -4.460240 17 O s Vector 254 Occ=0.000000D+00 E= 1.402362D+00 MO Center= 3.2D-01, 4.9D-01, 9.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -14.586126 12 N s 169 13.851458 7 C s 372 12.836812 14 O s 194 10.297193 8 C s 281 -7.935925 11 C s 257 7.889145 10 C px 97 7.754747 4 C s 368 -7.163125 14 O s 130 -6.918023 5 C s 43 6.877379 2 N s Vector 255 Occ=0.000000D+00 E= 1.409138D+00 MO Center= -3.5D-01, 3.8D-01, -1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.577030 4 C s 459 -10.452784 17 O s 126 -8.454698 5 C s 281 -7.883548 11 C s 252 6.911990 10 C s 132 6.593794 5 C py 14 6.308668 1 O s 225 6.282289 9 C py 44 -5.795247 2 N px 72 -5.791266 3 O s Vector 256 Occ=0.000000D+00 E= 1.416974D+00 MO Center= 4.3D-02, -3.2D-01, -3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.840138 9 C s 225 -9.303004 9 C py 97 8.108950 4 C s 254 -8.060127 10 C py 281 -7.203286 11 C s 72 6.684548 3 O s 252 -5.681884 10 C s 44 5.573605 2 N px 194 -5.205198 8 C s 314 -5.003886 12 N s Vector 257 Occ=0.000000D+00 E= 1.424213D+00 MO Center= -5.3D-01, 1.9D-01, -1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 18.254243 4 C s 43 -14.621348 2 N s 488 -13.985256 18 O s 430 9.700145 16 N s 281 -8.482123 11 C s 431 -8.213226 16 N px 126 -7.538633 5 C s 397 -7.249506 15 O s 14 7.064798 1 O s 459 6.389002 17 O s Vector 258 Occ=0.000000D+00 E= 1.427839D+00 MO Center= -5.3D-01, 3.0D-02, -3.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.075635 2 N s 126 10.638635 5 C s 488 -10.000532 18 O s 72 -9.938256 3 O s 459 9.382211 17 O s 194 -8.613335 8 C s 169 6.897961 7 C s 431 -6.752036 16 N px 130 -5.847189 5 C s 68 5.760976 3 O s Vector 259 Occ=0.000000D+00 E= 1.433376D+00 MO Center= 2.7D-01, -3.4D-01, -7.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 -10.575118 13 O s 97 9.742661 4 C s 281 9.397359 11 C s 316 9.132819 12 N py 430 -8.573394 16 N s 372 8.457117 14 O s 14 7.559844 1 O s 254 6.628788 10 C py 339 6.561592 13 O s 165 -6.457066 7 C s Vector 260 Occ=0.000000D+00 E= 1.436908D+00 MO Center= -3.7D-01, -6.0D-01, -6.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.202287 5 C s 194 -14.471338 8 C s 314 -9.812128 12 N s 14 9.187903 1 O s 97 -8.697451 4 C s 72 -8.483107 3 O s 281 7.368310 11 C s 44 -6.818044 2 N px 99 -5.981667 4 C py 257 5.226983 10 C px Vector 261 Occ=0.000000D+00 E= 1.442201D+00 MO Center= 1.3D-01, 6.6D-02, 2.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.086831 16 N s 194 -9.425833 8 C s 43 -7.964348 2 N s 459 -7.798081 17 O s 254 6.974095 10 C py 14 5.131867 1 O s 455 4.866520 17 O s 103 -3.968761 4 C py 10 -3.935604 1 O s 426 -3.925251 16 N s Vector 262 Occ=0.000000D+00 E= 1.448099D+00 MO Center= 4.9D-01, 1.9D-02, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 14.548298 12 N py 372 13.990179 14 O s 343 -13.652689 13 O s 430 13.335874 16 N s 223 -8.138558 9 C s 488 -8.081923 18 O s 72 6.774289 3 O s 281 6.740662 11 C s 200 -6.565446 8 C py 286 6.432253 11 C px Vector 263 Occ=0.000000D+00 E= 1.460738D+00 MO Center= -7.4D-01, -7.4D-02, -8.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.963628 7 C s 97 16.678378 4 C s 165 12.967632 7 C s 126 -11.640052 5 C s 314 10.803329 12 N s 133 10.532612 5 C pz 130 -9.669585 5 C s 194 8.342137 8 C s 257 -7.747131 10 C px 225 6.620564 9 C py Vector 264 Occ=0.000000D+00 E= 1.465876D+00 MO Center= 2.3D-02, -3.3D-01, -3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 14.707965 8 C s 72 -11.102794 3 O s 14 10.544938 1 O s 44 -9.911332 2 N px 316 -7.930319 12 N py 430 -7.912617 16 N s 169 7.664326 7 C s 126 -7.461059 5 C s 343 7.329185 13 O s 286 -6.949537 11 C px Vector 265 Occ=0.000000D+00 E= 1.490169D+00 MO Center= -1.7D-01, -4.8D-01, -4.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 18.767566 4 C s 194 13.013114 8 C s 126 -12.809057 5 C s 281 -8.956042 11 C s 282 6.607920 11 C px 223 -6.422761 9 C s 169 -6.338875 7 C s 459 6.107208 17 O s 430 -6.056765 16 N s 195 5.966418 8 C px Vector 266 Occ=0.000000D+00 E= 1.491926D+00 MO Center= -3.7D-01, 2.3D-01, -5.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.766196 7 C s 126 -9.603307 5 C s 430 9.542223 16 N s 165 8.774920 7 C s 254 7.230316 10 C py 224 -6.597961 9 C px 194 -5.647872 8 C s 199 5.245103 8 C px 130 -5.155729 5 C s 133 5.124271 5 C pz Vector 267 Occ=0.000000D+00 E= 1.496251D+00 MO Center= 5.0D-02, 2.7D-01, -2.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.999412 9 C s 252 5.759818 10 C s 14 5.290698 1 O s 254 -5.301219 10 C py 72 -5.199480 3 O s 44 -5.154685 2 N px 281 -4.851245 11 C s 430 4.188552 16 N s 343 3.937379 13 O s 165 3.651260 7 C s Vector 268 Occ=0.000000D+00 E= 1.506113D+00 MO Center= -2.2D-01, 1.1D-01, -2.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 17.518824 10 C s 97 15.486893 4 C s 126 -14.179014 5 C s 223 -10.511087 9 C s 281 -9.610753 11 C s 194 7.566638 8 C s 127 -7.352954 5 C px 459 -7.202322 17 O s 253 -7.093409 10 C px 43 6.942276 2 N s Vector 269 Occ=0.000000D+00 E= 1.507229D+00 MO Center= -4.5D-01, -6.4D-01, -4.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.196398 5 C s 98 11.075435 4 C px 282 10.791807 11 C px 254 9.514659 10 C py 72 8.807951 3 O s 44 8.562331 2 N px 281 -8.514340 11 C s 14 -8.012617 1 O s 10 7.968665 1 O s 223 -7.811575 9 C s Vector 270 Occ=0.000000D+00 E= 1.514714D+00 MO Center= 1.6D-01, -7.2D-01, -1.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 9.936547 10 C s 165 -8.738754 7 C s 169 -8.632715 7 C s 126 -6.887791 5 C s 43 -6.253090 2 N s 72 5.347257 3 O s 194 5.287943 8 C s 102 -4.868804 4 C px 44 4.771770 2 N px 130 4.655914 5 C s Vector 271 Occ=0.000000D+00 E= 1.526541D+00 MO Center= 6.0D-02, 1.8D-02, -5.7D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.807625 7 C s 459 -7.784798 17 O s 223 -7.581446 9 C s 252 7.131493 10 C s 430 6.712643 16 N s 432 5.085740 16 N py 200 -4.293794 8 C py 488 4.154415 18 O s 43 4.121033 2 N s 165 4.056280 7 C s Vector 272 Occ=0.000000D+00 E= 1.530564D+00 MO Center= -5.1D-03, 9.7D-01, 5.8D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 26.349776 9 C s 252 -22.313271 10 C s 281 15.121910 11 C s 194 -10.444489 8 C s 253 8.515131 10 C px 546 8.364042 23 H s 97 -7.367141 4 C s 401 -7.325038 15 O s 430 6.005084 16 N s 195 -5.808290 8 C px Vector 273 Occ=0.000000D+00 E= 1.541190D+00 MO Center= -4.0D-01, 2.1D-01, -9.2D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 24.659508 5 C s 97 -16.160981 4 C s 252 -16.189708 10 C s 195 9.301124 8 C px 281 9.219351 11 C s 196 8.437773 8 C py 223 -7.525084 9 C s 197 7.200251 8 C pz 488 7.136952 18 O s 484 -7.045329 18 O s Vector 274 Occ=0.000000D+00 E= 1.544949D+00 MO Center= -5.9D-01, -1.1D-02, -7.9D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.598905 5 C s 281 -10.391952 11 C s 98 8.883901 4 C px 14 -6.965870 1 O s 195 7.000195 8 C px 224 6.638194 9 C px 430 5.411361 16 N s 282 5.364807 11 C px 169 5.308210 7 C s 10 5.077513 1 O s Vector 275 Occ=0.000000D+00 E= 1.583888D+00 MO Center= -3.6D-01, 2.4D-01, -3.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -16.318696 9 C s 194 15.179496 8 C s 126 14.992799 5 C s 281 11.369780 11 C s 430 -10.330541 16 N s 97 -10.108946 4 C s 99 -8.721588 4 C py 283 6.970324 11 C py 195 6.772592 8 C px 254 6.663155 10 C py Vector 276 Occ=0.000000D+00 E= 1.588954D+00 MO Center= -6.7D-02, -1.1D-01, -2.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.393241 7 C s 126 10.088868 5 C s 252 9.777414 10 C s 281 -9.451804 11 C s 129 6.958219 5 C pz 194 -5.579185 8 C s 254 -5.569725 10 C py 97 -5.088733 4 C s 546 5.038033 23 H s 196 4.721705 8 C py Vector 277 Occ=0.000000D+00 E= 1.595244D+00 MO Center= -4.3D-02, -3.9D-01, -2.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 28.253530 11 C s 97 -19.526566 4 C s 252 -13.101052 10 C s 283 6.356353 11 C py 98 -5.740275 4 C px 254 5.445084 10 C py 43 4.642605 2 N s 93 4.313356 4 C s 99 -4.258232 4 C py 277 -4.158280 11 C s Vector 278 Occ=0.000000D+00 E= 1.601440D+00 MO Center= -5.4D-01, 1.9D-01, -4.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 27.509939 5 C s 223 25.279733 9 C s 194 -23.972818 8 C s 252 -23.870612 10 C s 169 -13.459498 7 C s 225 -11.286009 9 C py 43 -9.574339 2 N s 196 8.286318 8 C py 397 8.193300 15 O s 253 7.653084 10 C px Vector 279 Occ=0.000000D+00 E= 1.610650D+00 MO Center= -2.2D-01, 4.1D-01, -1.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 14.034171 8 C s 223 -11.963113 9 C s 169 -11.382697 7 C s 165 -9.871070 7 C s 126 -8.977821 5 C s 252 7.478768 10 C s 130 6.302024 5 C s 224 6.319891 9 C px 99 5.915702 4 C py 195 5.481237 8 C px Vector 280 Occ=0.000000D+00 E= 1.620611D+00 MO Center= -4.0D-01, 9.7D-01, -3.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.684100 11 C s 97 -9.150716 4 C s 194 -8.562882 8 C s 169 -7.158138 7 C s 252 -6.799934 10 C s 254 4.721992 10 C py 130 4.421594 5 C s 459 3.923879 17 O s 224 -3.808954 9 C px 397 3.759215 15 O s Vector 281 Occ=0.000000D+00 E= 1.626533D+00 MO Center= -3.2D-01, -4.7D-01, -2.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.733851 9 C s 126 -7.519981 5 C s 195 -6.467643 8 C px 281 -5.563818 11 C s 99 5.250842 4 C py 254 -5.117387 10 C py 128 -5.089608 5 C py 39 4.819477 2 N s 283 -4.034149 11 C py 68 -4.000264 3 O s Vector 282 Occ=0.000000D+00 E= 1.635941D+00 MO Center= -3.2D-01, -2.5D-01, -2.7D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.754786 5 C s 196 7.848603 8 C py 252 -7.171181 10 C s 426 -6.941846 16 N s 223 6.533418 9 C s 194 -6.304168 8 C s 430 -6.275374 16 N s 225 -6.027523 9 C py 127 5.604293 5 C px 169 -5.156761 7 C s Vector 283 Occ=0.000000D+00 E= 1.644110D+00 MO Center= -5.5D-01, -7.7D-01, -1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.433045 8 C s 223 -6.685882 9 C s 169 -6.178715 7 C s 165 -4.391641 7 C s 130 3.159245 5 C s 126 -3.039910 5 C s 98 -3.000174 4 C px 224 2.974896 9 C px 252 2.862850 10 C s 546 2.488453 23 H s Vector 284 Occ=0.000000D+00 E= 1.659774D+00 MO Center= -8.0D-01, -3.7D-01, -8.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.763531 5 C s 169 10.305121 7 C s 281 7.783728 11 C s 252 -6.535478 10 C s 128 6.144355 5 C py 130 -5.809591 5 C s 194 -5.529914 8 C s 196 5.370566 8 C py 314 4.683765 12 N s 484 -4.494266 18 O s Vector 285 Occ=0.000000D+00 E= 1.671933D+00 MO Center= 2.1D+00, -6.0D-02, 7.8D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -6.693136 11 C s 126 6.551490 5 C s 224 5.220054 9 C px 254 -4.058844 10 C py 195 3.949011 8 C px 196 3.593268 8 C py 223 -3.245885 9 C s 343 3.105831 13 O s 314 -3.020175 12 N s 488 2.689561 18 O s Vector 286 Occ=0.000000D+00 E= 1.675152D+00 MO Center= -5.9D-01, 6.2D-01, -4.6D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.153602 4 C s 126 -7.979780 5 C s 165 -6.676865 7 C s 129 -6.207045 5 C pz 43 -5.675563 2 N s 252 5.210291 10 C s 224 -4.521941 9 C px 98 -4.445646 4 C px 128 3.808976 5 C py 99 3.726727 4 C py Vector 287 Occ=0.000000D+00 E= 1.684409D+00 MO Center= -1.6D-02, -5.3D-02, -3.7D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.943262 11 C s 426 4.891075 16 N s 310 -4.853997 12 N s 223 -4.803513 9 C s 252 4.348012 10 C s 254 4.150735 10 C py 430 4.094496 16 N s 165 -3.954127 7 C s 126 -3.695847 5 C s 195 3.609425 8 C px Vector 288 Occ=0.000000D+00 E= 1.693064D+00 MO Center= -3.4D-01, -2.2D-01, -5.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.375026 5 C s 430 5.798434 16 N s 194 -5.615970 8 C s 169 -4.469736 7 C s 281 -4.209435 11 C s 122 -4.118905 5 C s 426 -4.072907 16 N s 165 -4.023778 7 C s 98 3.987418 4 C px 310 3.957096 12 N s Vector 289 Occ=0.000000D+00 E= 1.713940D+00 MO Center= -1.2D+00, -1.5D-01, -6.0D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 13.801191 8 C s 281 -13.533363 11 C s 223 -11.057530 9 C s 126 9.937792 5 C s 252 8.340973 10 C s 97 6.833504 4 C s 98 5.543453 4 C px 165 -4.088067 7 C s 129 -3.660012 5 C pz 195 3.581039 8 C px Vector 290 Occ=0.000000D+00 E= 1.723817D+00 MO Center= -2.2D-01, -3.1D-01, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 9.354980 16 N s 126 8.883646 5 C s 225 8.661297 9 C py 223 -7.563163 9 C s 97 -6.083002 4 C s 196 -5.678377 8 C py 169 -5.215829 7 C s 397 -5.024794 15 O s 254 4.316673 10 C py 252 3.619920 10 C s Vector 291 Occ=0.000000D+00 E= 1.735163D+00 MO Center= 1.5D-01, -9.1D-01, -4.3D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.560772 9 C s 194 -13.856732 8 C s 310 -9.609778 12 N s 126 9.010837 5 C s 253 8.717533 10 C px 224 -7.431495 9 C px 195 -6.957532 8 C px 39 6.512879 2 N s 252 -6.525649 10 C s 225 -6.363402 9 C py Vector 292 Occ=0.000000D+00 E= 1.739713D+00 MO Center= 1.8D-01, -7.4D-01, -1.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.613254 5 C s 97 -8.717710 4 C s 281 6.145582 11 C s 43 4.815604 2 N s 103 4.396642 4 C py 287 -4.305652 11 C py 536 -4.061151 22 H s 39 3.972578 2 N s 122 -3.930252 5 C s 310 3.224574 12 N s Vector 293 Occ=0.000000D+00 E= 1.760893D+00 MO Center= -9.5D-01, -1.6D-01, -5.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 13.456425 10 C s 223 -9.645230 9 C s 225 7.886974 9 C py 194 7.452550 8 C s 283 -6.319105 11 C py 98 -6.212295 4 C px 253 -6.123490 10 C px 397 -5.793126 15 O s 196 -5.377726 8 C py 99 4.518234 4 C py Vector 294 Occ=0.000000D+00 E= 1.775347D+00 MO Center= -7.3D-01, -4.4D-02, -7.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 7.691046 8 C py 254 -7.370265 10 C py 225 -7.286347 9 C py 97 5.648967 4 C s 224 5.578714 9 C px 169 -4.845491 7 C s 281 -4.313548 11 C s 223 4.242793 9 C s 126 4.136272 5 C s 197 4.129065 8 C pz Vector 295 Occ=0.000000D+00 E= 1.795810D+00 MO Center= 1.7D-01, 6.4D-01, 1.7D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.227605 4 C s 281 -7.573642 11 C s 169 -6.480886 7 C s 427 -4.998513 16 N px 98 4.740420 4 C px 282 4.708193 11 C px 430 -4.461205 16 N s 130 4.122365 5 C s 43 -3.961740 2 N s 194 3.927194 8 C s Vector 296 Occ=0.000000D+00 E= 1.803525D+00 MO Center= -2.8D-01, 7.8D-02, -1.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 21.934913 5 C s 122 -7.392347 5 C s 39 -5.461776 2 N s 140 -5.305152 5 C dxx 165 -4.635340 7 C s 127 4.578858 5 C px 145 -4.092670 5 C dzz 99 -3.908733 4 C py 310 -3.620946 12 N s 143 -3.570004 5 C dyy Vector 297 Occ=0.000000D+00 E= 1.816855D+00 MO Center= -7.3D-01, -3.1D-01, -6.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.262826 11 C s 224 -5.258799 9 C px 310 -5.214727 12 N s 223 5.113376 9 C s 195 -4.994175 8 C px 253 4.986059 10 C px 131 -4.056950 5 C px 196 -4.017129 8 C py 430 3.495078 16 N s 98 -3.440658 4 C px Vector 298 Occ=0.000000D+00 E= 1.825304D+00 MO Center= 1.2D+00, -2.8D-02, 3.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.285729 11 C s 97 -4.929762 4 C s 252 -4.360284 10 C s 310 -4.346615 12 N s 224 -4.310954 9 C px 254 4.047070 10 C py 253 3.956580 10 C px 195 -3.483110 8 C px 126 3.325298 5 C s 283 3.228644 11 C py Vector 299 Occ=0.000000D+00 E= 1.844008D+00 MO Center= -8.8D-02, 7.6D-02, -7.2D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.156387 9 C s 426 -7.113913 16 N s 97 -6.547158 4 C s 225 -5.802143 9 C py 195 -5.409102 8 C px 196 4.646541 8 C py 252 -4.471100 10 C s 310 -3.845097 12 N s 397 3.758795 15 O s 282 -3.252840 11 C px Vector 300 Occ=0.000000D+00 E= 1.856843D+00 MO Center= -1.0D+00, -5.5D-03, -1.0D+00, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 15.173933 7 C s 126 -12.476999 5 C s 161 -7.273026 7 C s 182 -5.308941 7 C dyy 122 4.978683 5 C s 223 4.922131 9 C s 179 -4.788357 7 C dxx 102 4.196909 4 C px 168 4.072248 7 C pz 143 4.040440 5 C dyy Vector 301 Occ=0.000000D+00 E= 1.863981D+00 MO Center= -3.1D-01, 2.0D-01, -7.9D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.561647 5 C s 252 6.405023 10 C s 122 -3.517839 5 C s 140 -2.980875 5 C dxx 225 2.801989 9 C py 311 2.485904 12 N px 145 -2.265852 5 C dzz 41 -2.130622 2 N py 147 1.998755 6 H s 426 -1.968267 16 N s Vector 302 Occ=0.000000D+00 E= 1.892164D+00 MO Center= 8.9D-02, -5.6D-02, 6.1D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.808840 9 C s 126 8.654212 5 C s 281 7.491065 11 C s 253 6.073589 10 C px 195 -5.027977 8 C px 310 -5.048167 12 N s 196 4.888717 8 C py 225 -4.857745 9 C py 426 -4.850562 16 N s 397 3.933712 15 O s Vector 303 Occ=0.000000D+00 E= 1.919354D+00 MO Center= -9.5D-01, -4.2D-01, -5.9D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.571367 5 C s 194 -7.307174 8 C s 223 6.813113 9 C s 165 -5.721068 7 C s 252 -5.164010 10 C s 97 -4.329943 4 C s 281 4.270332 11 C s 253 4.218578 10 C px 161 3.910435 7 C s 225 -3.326926 9 C py Vector 304 Occ=0.000000D+00 E= 1.952477D+00 MO Center= 1.4D-02, -1.1D+00, -1.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 11.835170 10 C px 194 -11.475736 8 C s 310 -11.232076 12 N s 126 10.611370 5 C s 97 -8.269931 4 C s 223 8.251850 9 C s 39 6.607470 2 N s 99 6.403359 4 C py 311 6.041267 12 N px 225 -5.917937 9 C py Vector 305 Occ=0.000000D+00 E= 1.965770D+00 MO Center= 7.2D-01, -5.9D-05, 2.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.919937 5 C s 165 -4.432354 7 C s 310 -4.331404 12 N s 39 -4.269683 2 N s 97 -4.114855 4 C s 122 -4.107471 5 C s 43 3.800114 2 N s 140 -3.810485 5 C dxx 314 3.770076 12 N s 430 3.644026 16 N s Vector 306 Occ=0.000000D+00 E= 1.978947D+00 MO Center= 1.0D+00, -2.7D-02, 3.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -6.824740 10 C s 281 6.830508 11 C s 196 6.757293 8 C py 312 -4.934578 12 N py 426 -4.867650 16 N s 254 4.501681 10 C py 39 4.453778 2 N s 97 -4.006348 4 C s 427 -3.603899 16 N px 339 3.142215 13 O s Vector 307 Occ=0.000000D+00 E= 1.991744D+00 MO Center= 8.8D-01, 3.4D-02, 3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.993591 9 C s 426 -9.093548 16 N s 195 -7.732342 8 C px 196 7.017281 8 C py 428 5.063227 16 N py 225 -4.875438 9 C py 252 -4.027384 10 C s 254 -3.916416 10 C py 281 -3.878582 11 C s 312 3.780596 12 N py Vector 308 Occ=0.000000D+00 E= 2.019671D+00 MO Center= 5.5D-01, -6.3D-01, 1.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 -12.013136 12 N s 281 11.279561 11 C s 126 -8.165855 5 C s 39 -5.858761 2 N s 98 -5.830157 4 C px 314 5.138902 12 N s 253 4.739448 10 C px 169 4.151986 7 C s 254 3.983899 10 C py 165 3.614072 7 C s Vector 309 Occ=0.000000D+00 E= 2.026213D+00 MO Center= -6.3D-01, -3.6D-01, -1.9D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 15.956100 16 N s 223 -10.225779 9 C s 39 -9.044362 2 N s 196 -8.527256 8 C py 225 7.353709 9 C py 195 5.738051 8 C px 99 -5.231925 4 C py 252 5.249334 10 C s 253 -4.921298 10 C px 194 4.628547 8 C s Vector 310 Occ=0.000000D+00 E= 2.049925D+00 MO Center= -9.6D-01, -7.0D-01, -2.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.328240 2 N s 281 8.989544 11 C s 426 -8.445193 16 N s 98 -6.415076 4 C px 97 -5.734539 4 C s 196 5.636701 8 C py 282 -5.014712 11 C px 99 4.939126 4 C py 43 -4.722021 2 N s 40 4.267956 2 N px Vector 311 Occ=0.000000D+00 E= 2.055568D+00 MO Center= -5.7D-02, -8.2D-01, -1.2D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 16.518455 2 N s 310 -14.851681 12 N s 426 9.290916 16 N s 43 -7.813754 2 N s 253 6.577642 10 C px 169 -6.193789 7 C s 97 -5.608156 4 C s 98 5.041098 4 C px 41 5.000134 2 N py 130 4.832457 5 C s Vector 312 Occ=0.000000D+00 E= 2.070730D+00 MO Center= -4.1D-01, 4.5D-01, 7.3D-03, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.690221 9 C s 195 -9.836406 8 C px 39 6.849524 2 N s 99 5.928083 4 C py 194 -5.588890 8 C s 126 -4.622145 5 C s 224 -4.455675 9 C px 254 -4.433692 10 C py 428 4.303098 16 N py 43 -3.822721 2 N s Vector 313 Occ=0.000000D+00 E= 2.081511D+00 MO Center= -7.7D-01, 4.8D-01, -1.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 14.536880 16 N s 281 11.801402 11 C s 98 -8.469543 4 C px 194 -7.566464 8 C s 128 7.388382 5 C py 430 -6.213719 16 N s 39 -5.577808 2 N s 100 -4.152396 4 C pz 282 -3.714105 11 C px 195 3.514274 8 C px Vector 314 Occ=0.000000D+00 E= 2.091769D+00 MO Center= -6.9D-02, 3.6D-01, 7.6D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.628846 11 C s 310 7.286585 12 N s 254 6.371771 10 C py 128 -5.418793 5 C py 195 -5.330271 8 C px 283 4.586272 11 C py 126 -4.370923 5 C s 39 -4.288602 2 N s 99 -4.155831 4 C py 194 4.149769 8 C s Vector 315 Occ=0.000000D+00 E= 2.107343D+00 MO Center= -2.0D-03, 9.0D-01, 2.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.066966 11 C s 169 -6.050463 7 C s 98 -5.895685 4 C px 253 4.649062 10 C px 195 -4.446193 8 C px 224 -4.425179 9 C px 126 -3.957949 5 C s 196 -3.857675 8 C py 130 3.791850 5 C s 223 3.689641 9 C s Vector 316 Occ=0.000000D+00 E= 2.120341D+00 MO Center= -3.2D-01, 8.6D-01, 4.3D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 7.641616 5 C py 97 6.618509 4 C s 281 -5.174792 11 C s 254 -5.106778 10 C py 401 4.944597 15 O s 546 -4.663517 23 H s 196 4.284940 8 C py 225 -4.005661 9 C py 194 -3.914280 8 C s 99 3.894575 4 C py Vector 317 Occ=0.000000D+00 E= 2.144751D+00 MO Center= -1.8D-01, 8.9D-01, 8.1D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.272872 5 C s 169 7.481527 7 C s 310 6.715410 12 N s 196 6.058078 8 C py 99 -5.076986 4 C py 223 -4.638590 9 C s 127 4.298802 5 C px 253 -3.790143 10 C px 426 -3.781235 16 N s 130 -3.715421 5 C s Vector 318 Occ=0.000000D+00 E= 2.147551D+00 MO Center= 1.5D-02, 4.5D-01, 5.6D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.411086 12 N s 126 7.338948 5 C s 196 6.983707 8 C py 129 5.115919 5 C pz 225 -4.320166 9 C py 314 -3.954027 12 N s 98 3.689668 4 C px 252 -3.697434 10 C s 99 -3.614934 4 C py 39 3.558452 2 N s Vector 319 Occ=0.000000D+00 E= 2.177704D+00 MO Center= 9.9D-01, -1.2D+00, 4.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.535619 7 C s 98 -2.984365 4 C px 252 2.787707 10 C s 298 -2.444552 11 C dyy 295 2.419899 11 C dxx 112 -2.355688 4 C dxy 126 -2.332807 5 C s 269 -2.282771 10 C dyy 130 -2.101299 5 C s 267 2.102351 10 C dxy Vector 320 Occ=0.000000D+00 E= 2.220214D+00 MO Center= 4.3D-01, 9.4D-01, 3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.477053 11 C s 98 -3.776966 4 C px 97 -3.556646 4 C s 282 -3.421973 11 C px 310 -3.024457 12 N s 253 2.779035 10 C px 426 2.657702 16 N s 223 2.630629 9 C s 254 -2.349187 10 C py 39 -2.255025 2 N s Vector 321 Occ=0.000000D+00 E= 2.224745D+00 MO Center= -5.3D-01, -2.1D+00, -2.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.523469 9 C s 281 -3.916587 11 C s 195 -3.502224 8 C px 194 -3.218955 8 C s 254 -2.968546 10 C py 196 2.262555 8 C py 426 -2.232887 16 N s 225 -2.091071 9 C py 112 -1.895407 4 C dxy 126 1.691468 5 C s Vector 322 Occ=0.000000D+00 E= 2.272643D+00 MO Center= 4.5D-01, -3.4D-01, 2.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.716214 11 C s 97 -5.562953 4 C s 535 4.888315 22 H s 39 -4.730542 2 N s 296 4.744070 11 C dxy 254 4.002032 10 C py 283 3.665128 11 C py 298 -3.239087 11 C dyy 99 -3.075109 4 C py 112 2.993338 4 C dxy Vector 323 Occ=0.000000D+00 E= 2.311766D+00 MO Center= -3.9D-01, 1.2D+00, 1.9D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 16.263286 16 N s 196 -6.801383 8 C py 126 -6.408726 5 C s 225 5.106986 9 C py 401 -5.126066 15 O s 535 4.350047 22 H s 422 -3.923242 16 N s 223 -3.675301 9 C s 266 3.610849 10 C dxx 296 3.608006 11 C dxy Vector 324 Occ=0.000000D+00 E= 2.329014D+00 MO Center= -1.4D-01, 2.3D-01, 1.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.648770 2 N s 238 -3.514915 9 C dxy 266 2.616401 10 C dxx 310 2.554771 12 N s 169 -2.369422 7 C s 209 -2.283599 8 C dxy 43 -2.248516 2 N s 53 -2.109071 2 N dxx 56 -1.855711 2 N dyy 240 -1.854972 9 C dyy Vector 325 Occ=0.000000D+00 E= 2.346999D+00 MO Center= 8.3D-01, 9.2D-02, 4.6D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 4.940632 16 N s 535 -4.268827 22 H s 225 4.112753 9 C py 310 4.015793 12 N s 196 -3.651101 8 C py 43 -3.324878 2 N s 39 -3.176549 2 N s 401 -3.176549 15 O s 298 3.047816 11 C dyy 296 -2.986033 11 C dxy Vector 326 Occ=0.000000D+00 E= 2.363780D+00 MO Center= -1.8D-02, 1.0D+00, 2.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 2.497442 12 N s 97 -2.148578 4 C s 169 -1.658742 7 C s 281 1.643227 11 C s 430 -1.572621 16 N s 39 -1.486734 2 N s 209 1.422280 8 C dxy 238 1.396633 9 C dxy 324 -1.332173 12 N dxx 535 1.254636 22 H s Vector 327 Occ=0.000000D+00 E= 2.377159D+00 MO Center= -2.1D-01, -1.5D+00, -9.1D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.490356 7 C s 535 3.022552 22 H s 296 2.422335 11 C dxy 133 2.387564 5 C pz 43 2.307073 2 N s 426 2.305146 16 N s 130 -2.253629 5 C s 298 -2.225976 11 C dyy 266 2.171676 10 C dxx 112 1.866033 4 C dxy Vector 328 Occ=0.000000D+00 E= 2.422494D+00 MO Center= 5.8D-01, 2.3D-01, 3.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.347959 12 N s 281 -3.595644 11 C s 324 -2.820208 12 N dxx 327 -2.750074 12 N dyy 306 -2.459356 12 N s 314 2.385094 12 N s 426 -2.193239 16 N s 43 -2.102708 2 N s 266 2.095079 10 C dxx 372 -2.030435 14 O s Vector 329 Occ=0.000000D+00 E= 2.435612D+00 MO Center= 7.3D-01, -5.6D-01, 2.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.034421 2 N s 223 4.746117 9 C s 310 -3.735269 12 N s 194 -3.325731 8 C s 126 -2.984473 5 C s 99 2.745931 4 C py 53 -2.529573 2 N dxx 56 -2.101826 2 N dyy 195 -2.028941 8 C px 253 1.951534 10 C px Vector 330 Occ=0.000000D+00 E= 2.472180D+00 MO Center= -3.9D-01, 1.5D+00, 2.4D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 3.480078 17 O s 223 3.440122 9 C s 209 -2.768296 8 C dxy 440 -2.748209 16 N dxx 126 2.587942 5 C s 238 -2.593625 9 C dxy 310 -2.576819 12 N s 211 2.486461 8 C dyy 43 -2.373469 2 N s 399 -2.303056 15 O py Vector 331 Occ=0.000000D+00 E= 2.508910D+00 MO Center= 7.9D-01, 1.2D+00, 5.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 13.522130 15 O s 426 -7.180149 16 N s 225 -6.996322 9 C py 310 -5.224548 12 N s 196 5.053934 8 C py 398 -4.652848 15 O px 252 -4.338703 10 C s 240 -3.953273 9 C dyy 430 3.505938 16 N s 545 -3.493245 23 H s Vector 332 Occ=0.000000D+00 E= 2.564166D+00 MO Center= -6.3D-01, 1.1D+00, 5.4D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.830739 5 C s 455 -4.690184 17 O s 296 4.236902 11 C dxy 99 -3.925740 4 C py 194 -3.872266 8 C s 39 -3.721690 2 N s 283 3.365770 11 C py 112 3.337191 4 C dxy 238 -3.204709 9 C dxy 484 -3.008524 18 O s Vector 333 Occ=0.000000D+00 E= 2.585936D+00 MO Center= 7.6D-01, 2.0D-01, 3.7D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 9.118502 15 O s 225 -3.407092 9 C py 545 -3.353900 23 H s 368 3.288901 14 O s 219 -3.184622 9 C s 267 -3.169062 10 C dxy 252 -3.142176 10 C s 430 3.109624 16 N s 398 -3.002351 15 O px 310 -2.585158 12 N s Vector 334 Occ=0.000000D+00 E= 2.616481D+00 MO Center= 3.1D-01, 1.4D+00, 4.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 6.646207 9 C py 397 -5.603067 15 O s 194 5.492796 8 C s 223 -5.197013 9 C s 401 -4.728974 15 O s 455 4.486237 17 O s 195 4.402488 8 C px 224 4.120679 9 C px 430 4.121157 16 N s 399 3.994352 15 O py Vector 335 Occ=0.000000D+00 E= 2.626905D+00 MO Center= 1.6D+00, 4.5D-01, 6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 5.870461 13 O s 455 -5.137947 17 O s 430 -4.989781 16 N s 310 -4.811975 12 N s 426 3.984034 16 N s 314 3.920158 12 N s 368 3.773355 14 O s 311 -3.137716 12 N px 397 -2.870463 15 O s 341 -2.777632 13 O py Vector 336 Occ=0.000000D+00 E= 2.641662D+00 MO Center= -9.9D-01, -8.1D-01, -1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.772439 2 N s 68 -6.094109 3 O s 43 -5.597382 2 N s 169 -5.468666 7 C s 10 -4.368352 1 O s 97 -3.346705 4 C s 69 -2.971030 3 O px 126 2.923377 5 C s 130 2.877488 5 C s 455 -2.543045 17 O s Vector 337 Occ=0.000000D+00 E= 2.655028D+00 MO Center= 4.7D-01, 6.1D-01, 2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 5.930613 13 O s 455 4.748542 17 O s 39 4.668669 2 N s 223 -4.174732 9 C s 43 -4.094273 2 N s 428 -3.761554 16 N py 68 -3.717862 3 O s 10 -3.460281 1 O s 314 3.407198 12 N s 195 3.186457 8 C px Vector 338 Occ=0.000000D+00 E= 2.658036D+00 MO Center= 1.7D+00, -3.3D-01, 7.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 7.640545 14 O s 312 6.089784 12 N py 339 -4.212583 13 O s 254 -3.916566 10 C py 126 3.758813 5 C s 484 -3.687842 18 O s 370 3.494502 14 O py 128 2.547222 5 C py 427 -2.522524 16 N px 10 -2.453331 1 O s Vector 339 Occ=0.000000D+00 E= 2.680581D+00 MO Center= -7.3D-01, 9.7D-01, 5.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.744074 9 C s 484 7.546014 18 O s 195 -6.536316 8 C px 426 -6.340196 16 N s 427 4.988176 16 N px 368 4.672731 14 O s 169 3.995361 7 C s 455 -3.897476 17 O s 485 3.895937 18 O px 254 -3.869699 10 C py Vector 340 Occ=0.000000D+00 E= 2.691594D+00 MO Center= -1.0D+00, -2.4D+00, -4.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.133025 1 O s 68 -7.652693 3 O s 40 -7.554696 2 N px 98 6.589172 4 C px 126 6.115802 5 C s 281 -6.029314 11 C s 41 5.316936 2 N py 169 -4.827377 7 C s 12 4.052334 1 O py 69 -3.440872 3 O px Vector 341 Occ=0.000000D+00 E= 2.711122D+00 MO Center= -7.9D-01, 7.2D-01, -6.1D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.041663 8 C s 430 -7.289072 16 N s 484 -5.750048 18 O s 126 -4.421016 5 C s 97 4.350185 4 C s 223 -4.138357 9 C s 427 -4.107565 16 N px 459 4.063170 17 O s 296 3.812379 11 C dxy 281 -3.726884 11 C s Vector 342 Occ=0.000000D+00 E= 2.783335D+00 MO Center= 2.4D-01, 8.4D-01, 1.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.753235 11 C s 223 5.643452 9 C s 238 4.909258 9 C dxy 314 -4.759633 12 N s 97 -4.660871 4 C s 209 3.864042 8 C dxy 257 3.771246 10 C px 252 -3.708857 10 C s 195 -3.383544 8 C px 253 3.110033 10 C px Vector 343 Occ=0.000000D+00 E= 2.800158D+00 MO Center= -3.6D-01, -1.5D+00, -1.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.896293 2 N s 281 -4.357343 11 C s 72 -3.472476 3 O s 39 3.359898 2 N s 430 -2.879773 16 N s 14 -2.802820 1 O s 112 2.684412 4 C dxy 267 2.667821 10 C dxy 128 -2.577401 5 C py 283 -2.570811 11 C py Vector 344 Occ=0.000000D+00 E= 2.819441D+00 MO Center= 1.5D+00, 2.3D-01, 5.7D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.486568 16 N s 314 -4.729265 12 N s 426 3.984277 16 N s 310 -3.496023 12 N s 277 -2.859295 11 C s 459 -2.631423 17 O s 196 -2.615627 8 C py 253 2.580982 10 C px 372 2.521373 14 O s 311 2.506356 12 N px Vector 345 Occ=0.000000D+00 E= 2.831724D+00 MO Center= 6.7D-01, -2.8D-01, 3.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -5.589797 9 C s 97 5.558999 4 C s 169 4.279113 7 C s 39 -4.077794 2 N s 194 3.624070 8 C s 267 3.574718 10 C dxy 314 3.393818 12 N s 430 3.354636 16 N s 310 2.871954 12 N s 195 2.848746 8 C px Vector 346 Occ=0.000000D+00 E= 2.903777D+00 MO Center= -4.6D-01, 4.3D-01, -1.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.415816 15 O s 169 5.859931 7 C s 43 4.801586 2 N s 281 -4.793411 11 C s 426 -4.743115 16 N s 39 4.642716 2 N s 225 -4.519623 9 C py 254 -4.041434 10 C py 72 -3.599337 3 O s 223 3.584119 9 C s Vector 347 Occ=0.000000D+00 E= 2.929454D+00 MO Center= -1.0D+00, 6.5D-01, -7.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.343915 5 C s 169 6.251907 7 C s 426 4.596874 16 N s 133 3.811042 5 C pz 130 -3.653312 5 C s 397 -3.623455 15 O s 430 3.624332 16 N s 223 -2.650000 9 C s 488 -2.662253 18 O s 525 2.473002 21 H s Vector 348 Occ=0.000000D+00 E= 2.945816D+00 MO Center= -8.8D-02, -2.4D-01, -3.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.990004 5 C s 169 -6.216546 7 C s 430 -5.450976 16 N s 224 4.636834 9 C px 195 4.260948 8 C px 130 4.090775 5 C s 199 -3.924803 8 C px 43 -3.825906 2 N s 223 -3.834815 9 C s 133 -3.608163 5 C pz Vector 349 Occ=0.000000D+00 E= 2.978042D+00 MO Center= -4.8D-01, -6.0D-02, -8.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.042824 5 C s 281 -7.314968 11 C s 194 -6.292232 8 C s 98 5.385683 4 C px 169 -3.820257 7 C s 282 3.732671 11 C px 196 3.489964 8 C py 130 3.054703 5 C s 505 2.710438 19 H s 43 -2.512298 2 N s Vector 350 Occ=0.000000D+00 E= 3.026335D+00 MO Center= -4.4D-01, 1.6D-01, -8.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.505978 5 C s 97 -6.145790 4 C s 430 -4.991071 16 N s 132 4.013960 5 C py 99 -3.184399 4 C py 128 -3.079700 5 C py 169 -2.961316 7 C s 525 2.938636 21 H s 397 2.804751 15 O s 488 2.651172 18 O s Vector 351 Occ=0.000000D+00 E= 3.031239D+00 MO Center= 3.8D-01, 6.3D-01, 3.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 3.952673 23 H s 43 2.722129 2 N s 430 -2.476408 16 N s 252 -2.263371 10 C s 195 -2.063001 8 C px 426 -1.945325 16 N s 200 1.849658 8 C py 488 1.752245 18 O s 455 1.700429 17 O s 545 -1.705102 23 H s Vector 352 Occ=0.000000D+00 E= 3.047432D+00 MO Center= 1.5D-01, 5.0D-01, 2.6D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.305787 9 C s 254 -4.068228 10 C py 546 -4.072277 23 H s 225 -3.235766 9 C py 281 -3.199152 11 C s 126 3.153524 5 C s 426 -2.948870 16 N s 169 -2.405776 7 C s 252 -2.344771 10 C s 283 -2.351324 11 C py Vector 353 Occ=0.000000D+00 E= 3.052584D+00 MO Center= 1.7D-03, 4.3D-01, 1.1D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.077256 5 C s 281 4.647203 11 C s 194 -3.001216 8 C s 252 -2.588036 10 C s 132 -2.422764 5 C py 14 -2.384974 1 O s 283 2.392956 11 C py 97 -2.305432 4 C s 44 2.106242 2 N px 310 -2.059549 12 N s Vector 354 Occ=0.000000D+00 E= 3.077231D+00 MO Center= -3.0D-01, -3.9D-02, -1.0D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.907431 7 C s 126 -5.696988 5 C s 194 4.722888 8 C s 281 4.722287 11 C s 130 -3.823174 5 C s 98 -3.442197 4 C px 515 3.455137 20 H s 43 3.254016 2 N s 430 2.819374 16 N s 39 -2.742116 2 N s Vector 355 Occ=0.000000D+00 E= 3.141511D+00 MO Center= 4.1D-02, 2.4D-01, -2.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.886283 9 C s 281 4.422595 11 C s 252 -3.612562 10 C s 14 -3.353027 1 O s 253 2.712140 10 C px 44 2.668817 2 N px 97 -2.571494 4 C s 286 2.491954 11 C px 147 2.209296 6 H s 455 -2.132813 17 O s Vector 356 Occ=0.000000D+00 E= 3.161175D+00 MO Center= -2.2D-01, -4.8D-01, -4.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -5.094640 11 C s 97 5.018567 4 C s 194 4.197415 8 C s 535 -3.002104 22 H s 372 2.925085 14 O s 253 -2.651683 10 C px 277 2.618955 11 C s 126 -2.585329 5 C s 252 2.542888 10 C s 310 2.513602 12 N s Vector 357 Occ=0.000000D+00 E= 3.185648D+00 MO Center= 6.9D-02, -9.7D-02, -1.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.585229 11 C s 126 -2.026243 5 C s 252 -1.996156 10 C s 254 1.995127 10 C py 316 -1.805854 12 N py 283 1.644958 11 C py 515 -1.511694 20 H s 372 -1.444112 14 O s 197 -1.404903 8 C pz 224 -1.383305 9 C px Vector 358 Occ=0.000000D+00 E= 3.204831D+00 MO Center= -6.1D-01, -9.6D-02, -4.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.007745 5 C s 97 -7.631090 4 C s 194 -6.690457 8 C s 281 5.566593 11 C s 252 -5.457193 10 C s 283 3.644813 11 C py 99 -3.560123 4 C py 165 3.293859 7 C s 147 -3.138857 6 H s 14 -3.105961 1 O s Vector 359 Occ=0.000000D+00 E= 3.288762D+00 MO Center= -9.4D-01, -6.5D-02, -9.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.170391 11 C s 147 -3.573818 6 H s 252 -3.506069 10 C s 430 -3.480898 16 N s 165 -3.235331 7 C s 169 -2.744199 7 C s 223 2.718864 9 C s 127 -2.602025 5 C px 97 -2.402917 4 C s 372 -2.329673 14 O s Vector 360 Occ=0.000000D+00 E= 3.303821D+00 MO Center= -7.5D-01, 2.8D-01, -8.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.095663 16 N s 43 -4.114747 2 N s 126 3.987165 5 C s 459 -3.726672 17 O s 455 3.625791 17 O s 200 -3.239273 8 C py 488 -3.033134 18 O s 72 2.946723 3 O s 426 -2.436057 16 N s 68 -2.413063 3 O s Vector 361 Occ=0.000000D+00 E= 3.305461D+00 MO Center= -3.2D-01, -6.4D-01, -7.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.536094 5 C s 43 5.606988 2 N s 165 -4.101245 7 C s 72 -3.497471 3 O s 10 2.989943 1 O s 515 2.572417 20 H s 397 2.465671 15 O s 14 -2.388642 1 O s 314 2.273164 12 N s 98 2.232546 4 C px Vector 362 Occ=0.000000D+00 E= 3.338433D+00 MO Center= 1.2D-01, 7.5D-01, 1.6D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.468335 16 N s 343 7.964257 13 O s 314 -7.450687 12 N s 455 6.270849 17 O s 459 -5.964947 17 O s 126 5.839188 5 C s 339 -5.162413 13 O s 43 4.812626 2 N s 14 -4.285118 1 O s 10 3.612812 1 O s Vector 363 Occ=0.000000D+00 E= 3.343724D+00 MO Center= 6.2D-02, -6.7D-01, -5.5D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.062064 2 N s 314 -6.946047 12 N s 14 -4.956685 1 O s 10 4.822556 1 O s 372 4.055678 14 O s 368 -3.997234 14 O s 343 3.474706 13 O s 339 -3.396875 13 O s 72 -2.974945 3 O s 68 2.751065 3 O s Vector 364 Occ=0.000000D+00 E= 3.370047D+00 MO Center= -1.7D-01, 4.6D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.128531 17 O s 455 -7.134621 17 O s 343 6.998607 13 O s 430 -6.474289 16 N s 72 6.399323 3 O s 68 -5.416371 3 O s 339 -5.407687 13 O s 43 -5.336162 2 N s 314 -4.763058 12 N s 316 -3.767798 12 N py Vector 365 Occ=0.000000D+00 E= 3.388573D+00 MO Center= 2.0D-01, -1.4D+00, 3.6D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.591924 1 O s 72 -9.513773 3 O s 44 -6.532577 2 N px 372 6.467092 14 O s 68 6.321800 3 O s 368 -5.897939 14 O s 10 -5.725790 1 O s 459 5.016460 17 O s 126 4.048266 5 C s 45 3.959748 2 N py Vector 366 Occ=0.000000D+00 E= 3.392516D+00 MO Center= -7.7D-01, 1.1D+00, -1.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 11.590965 18 O s 484 -8.823988 18 O s 430 -5.667440 16 N s 431 5.637900 16 N px 397 -5.255812 15 O s 459 -5.202696 17 O s 43 4.632859 2 N s 343 -3.217233 13 O s 372 3.071142 14 O s 72 -2.984747 3 O s Vector 367 Occ=0.000000D+00 E= 3.394274D+00 MO Center= 9.4D-01, -8.9D-01, 3.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 11.089201 13 O s 372 -10.637995 14 O s 14 9.532765 1 O s 72 -9.383179 3 O s 316 -9.155926 12 N py 339 -7.567673 13 O s 368 7.131146 14 O s 44 -7.009252 2 N px 10 -6.798157 1 O s 68 6.342644 3 O s Vector 368 Occ=0.000000D+00 E= 3.408262D+00 MO Center= 1.8D-01, -1.6D-03, 8.5D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.138761 5 C s 488 6.753478 18 O s 314 -6.690193 12 N s 484 -6.723529 18 O s 281 5.227544 11 C s 72 4.905145 3 O s 430 -4.771746 16 N s 43 -4.576425 2 N s 368 -4.572189 14 O s 196 4.344204 8 C py Vector 369 Occ=0.000000D+00 E= 3.419908D+00 MO Center= -3.2D-01, -1.4D-01, -8.7D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.695825 17 O s 455 -6.504010 17 O s 488 -5.353397 18 O s 72 -5.073953 3 O s 430 -5.045839 16 N s 252 4.478968 10 C s 397 -4.472853 15 O s 432 -4.414594 16 N py 68 4.308795 3 O s 431 -3.983730 16 N px Vector 370 Occ=0.000000D+00 E= 3.437867D+00 MO Center= 2.2D-01, 3.2D-01, 3.1D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 4.116761 15 O s 223 4.010516 9 C s 343 3.682100 13 O s 225 -3.449846 9 C py 132 -3.337497 5 C py 43 3.260175 2 N s 339 -3.093343 13 O s 196 2.974292 8 C py 459 2.984959 17 O s 126 -2.911984 5 C s Vector 371 Occ=0.000000D+00 E= 3.444223D+00 MO Center= 2.3D-01, -6.6D-01, 6.4D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.048311 1 O s 281 6.672067 11 C s 10 -5.586622 1 O s 43 -5.581055 2 N s 372 4.857935 14 O s 314 -4.481972 12 N s 223 3.696254 9 C s 103 -3.609698 4 C py 97 -3.107518 4 C s 368 -2.948567 14 O s Vector 372 Occ=0.000000D+00 E= 3.473952D+00 MO Center= 5.4D-01, -1.8D-01, 8.0D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.969697 5 C s 314 4.769951 12 N s 196 4.627591 8 C py 252 -4.482010 10 C s 484 -4.489691 18 O s 488 3.884460 18 O s 459 -3.832053 17 O s 194 -3.569885 8 C s 397 3.510650 15 O s 455 3.444774 17 O s Vector 373 Occ=0.000000D+00 E= 3.476799D+00 MO Center= 2.3D-01, 2.1D-01, 2.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.701068 15 O s 194 -7.825270 8 C s 430 4.613119 16 N s 225 -4.546791 9 C py 281 4.319788 11 C s 459 -4.098860 17 O s 223 3.812046 9 C s 43 -3.785573 2 N s 97 3.797573 4 C s 14 3.509012 1 O s Vector 374 Occ=0.000000D+00 E= 3.499263D+00 MO Center= -2.0D-01, -4.9D-01, -3.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.887052 11 C s 252 -7.271966 10 C s 97 -6.977660 4 C s 430 5.306945 16 N s 283 5.203291 11 C py 194 -4.614138 8 C s 99 -4.374808 4 C py 397 4.320836 15 O s 253 3.959438 10 C px 254 3.378191 10 C py Vector 375 Occ=0.000000D+00 E= 3.509794D+00 MO Center= -1.9D-01, 1.2D-01, -1.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.637745 16 N s 223 -4.241921 9 C s 397 -4.141074 15 O s 43 -3.811680 2 N s 195 3.558231 8 C px 224 3.557745 9 C px 372 3.391231 14 O s 200 -2.962255 8 C py 14 2.900311 1 O s 488 -2.833528 18 O s Vector 376 Occ=0.000000D+00 E= 3.545399D+00 MO Center= -2.3D-01, -1.4D-01, -4.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.606928 5 C s 169 -8.445383 7 C s 165 -8.302160 7 C s 281 -4.785650 11 C s 223 -4.510969 9 C s 130 4.334580 5 C s 133 -3.156556 5 C pz 168 -2.864050 7 C pz 43 -2.712648 2 N s 122 -2.478690 5 C s Vector 377 Occ=0.000000D+00 E= 3.559907D+00 MO Center= -3.9D-01, 2.2D-01, -1.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.860849 2 N s 281 -5.267004 11 C s 223 4.592518 9 C s 397 2.821453 15 O s 169 2.740795 7 C s 225 -2.495835 9 C py 165 2.330988 7 C s 72 -2.281359 3 O s 14 -2.143821 1 O s 254 -2.124963 10 C py Vector 378 Occ=0.000000D+00 E= 3.583963D+00 MO Center= -2.0D-01, -1.1D-02, -6.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.603161 7 C s 126 -6.770890 5 C s 165 6.614152 7 C s 194 4.634898 8 C s 223 -4.033191 9 C s 97 3.944695 4 C s 130 -3.291188 5 C s 314 3.268087 12 N s 168 3.222614 7 C pz 397 -3.121523 15 O s Vector 379 Occ=0.000000D+00 E= 3.601662D+00 MO Center= 4.0D-02, -3.0D-01, -1.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.129875 5 C s 252 -11.270998 10 C s 97 -7.749770 4 C s 169 -7.230977 7 C s 281 5.190624 11 C s 283 5.078587 11 C py 253 4.306297 10 C px 430 -4.308032 16 N s 99 -4.206875 4 C py 165 -4.202712 7 C s Vector 380 Occ=0.000000D+00 E= 3.628406D+00 MO Center= 8.5D-02, -2.6D-01, -2.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.198576 5 C s 252 -5.627489 10 C s 169 -3.914851 7 C s 43 -3.608377 2 N s 430 -3.621729 16 N s 196 3.237014 8 C py 127 2.932008 5 C px 99 -2.706659 4 C py 314 2.268288 12 N s 223 2.225579 9 C s Vector 381 Occ=0.000000D+00 E= 3.647125D+00 MO Center= 1.7D-01, 7.1D-02, -1.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.970778 8 C s 128 -3.381908 5 C py 97 -2.885521 4 C s 430 -2.261528 16 N s 225 1.679641 9 C py 165 1.595395 7 C s 455 -1.593682 17 O s 200 1.535090 8 C py 459 1.514240 17 O s 195 -1.459747 8 C px Vector 382 Occ=0.000000D+00 E= 3.664011D+00 MO Center= 1.4D-01, 6.1D-01, -1.5D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.001547 9 C s 314 -5.134781 12 N s 430 -3.286765 16 N s 257 2.816387 10 C px 343 2.446083 13 O s 99 -2.350648 4 C py 126 -2.261536 5 C s 97 -2.246894 4 C s 238 -2.183214 9 C dxy 39 -2.108407 2 N s Vector 383 Occ=0.000000D+00 E= 3.673644D+00 MO Center= -7.1D-02, -3.0D-01, -1.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.354437 11 C s 98 -3.724164 4 C px 223 3.611318 9 C s 195 -2.957143 8 C px 127 2.930699 5 C px 426 -2.564998 16 N s 252 -2.368318 10 C s 129 -2.110782 5 C pz 97 -1.903936 4 C s 282 -1.773228 11 C px Vector 384 Occ=0.000000D+00 E= 3.674813D+00 MO Center= -1.2D-01, 1.8D-01, -3.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.079760 4 C s 169 -3.841438 7 C s 165 -3.707054 7 C s 194 2.675207 8 C s 223 -2.601186 9 C s 254 2.603858 10 C py 14 2.509599 1 O s 430 -2.463589 16 N s 43 -2.449935 2 N s 282 2.133107 11 C px Vector 385 Occ=0.000000D+00 E= 3.691567D+00 MO Center= 2.6D-01, -1.8D-01, -6.0D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.795936 10 C s 126 -5.833220 5 C s 281 -4.383423 11 C s 165 -4.039106 7 C s 253 -3.222037 10 C px 127 -2.939922 5 C px 194 2.940461 8 C s 169 -2.862530 7 C s 225 2.811688 9 C py 129 -2.572749 5 C pz Vector 386 Occ=0.000000D+00 E= 3.701606D+00 MO Center= -5.6D-01, -4.2D-02, -9.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.609375 7 C s 169 4.724061 7 C s 314 -3.649865 12 N s 39 3.268290 2 N s 97 -2.917414 4 C s 129 2.832599 5 C pz 196 2.637374 8 C py 43 2.538503 2 N s 130 -2.477630 5 C s 252 2.489991 10 C s Vector 387 Occ=0.000000D+00 E= 3.715248D+00 MO Center= 7.8D-03, 3.2D-02, -1.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.435550 7 C s 169 2.716839 7 C s 426 2.563922 16 N s 97 -2.263511 4 C s 397 -2.217330 15 O s 225 2.156623 9 C py 535 1.940782 22 H s 126 -1.926130 5 C s 147 1.789183 6 H s 252 1.774242 10 C s Vector 388 Occ=0.000000D+00 E= 3.719396D+00 MO Center= -3.2D-01, -4.5D-02, -9.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 5.235473 8 C s 97 4.671149 4 C s 126 -4.549346 5 C s 430 -3.638599 16 N s 252 3.269792 10 C s 165 -3.009353 7 C s 223 -2.508090 9 C s 515 -2.510170 20 H s 99 2.423497 4 C py 253 -2.381397 10 C px Vector 389 Occ=0.000000D+00 E= 3.736479D+00 MO Center= 4.7D-02, -1.9D-01, -2.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.492104 9 C s 169 -2.915191 7 C s 254 -2.805259 10 C py 252 -2.607541 10 C s 127 -2.581203 5 C px 430 -2.526880 16 N s 147 -2.305816 6 H s 282 -2.313305 11 C px 97 -2.169697 4 C s 194 2.176586 8 C s Vector 390 Occ=0.000000D+00 E= 3.777058D+00 MO Center= -4.1D-01, -1.8D-02, -4.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.762409 10 C s 283 -3.245424 11 C py 254 -3.202445 10 C py 281 -2.468453 11 C s 282 -2.189444 11 C px 314 -2.046174 12 N s 99 2.034239 4 C py 257 1.964419 10 C px 196 1.888815 8 C py 39 1.770958 2 N s Vector 391 Occ=0.000000D+00 E= 3.782593D+00 MO Center= -9.3D-01, -1.0D-02, -1.4D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 3.670780 5 C px 430 2.912180 16 N s 166 -2.781232 7 C px 43 2.379366 2 N s 488 -2.336953 18 O s 223 -2.242279 9 C s 515 1.906271 20 H s 147 1.805676 6 H s 148 1.806071 6 H s 39 -1.764261 2 N s Vector 392 Occ=0.000000D+00 E= 3.797150D+00 MO Center= -6.9D-01, -3.4D-01, -1.2D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 4.251359 5 C py 126 2.426284 5 C s 167 -2.196008 7 C py 180 2.104631 7 C dxy 223 -2.046529 9 C s 195 1.927649 8 C px 196 1.829509 8 C py 484 -1.555371 18 O s 43 -1.493747 2 N s 505 -1.392787 19 H s Vector 393 Occ=0.000000D+00 E= 3.815602D+00 MO Center= -3.9D-01, 2.1D-01, -3.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 5.285390 8 C px 98 -3.802268 4 C px 281 3.397052 11 C s 224 3.267665 9 C px 223 -3.236876 9 C s 282 -2.954580 11 C px 194 2.835500 8 C s 97 -2.750939 4 C s 197 2.644515 8 C pz 430 -2.649329 16 N s Vector 394 Occ=0.000000D+00 E= 3.821619D+00 MO Center= -1.6D-02, -5.0D-01, -7.2D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.828871 9 C s 252 -6.630314 10 C s 194 -5.421590 8 C s 97 4.245036 4 C s 253 3.335245 10 C px 225 -3.298996 9 C py 397 2.999443 15 O s 98 2.918980 4 C px 283 2.907753 11 C py 195 -2.829243 8 C px Vector 395 Occ=0.000000D+00 E= 3.832335D+00 MO Center= -5.8D-01, 4.7D-02, -6.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 6.311151 5 C py 97 4.331775 4 C s 126 -3.915410 5 C s 98 -3.688570 4 C px 99 3.404705 4 C py 196 3.153709 8 C py 430 3.086250 16 N s 194 -3.043993 8 C s 283 -2.589213 11 C py 223 -2.265558 9 C s Vector 396 Occ=0.000000D+00 E= 3.862034D+00 MO Center= -4.1D-01, -3.5D-01, -4.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.482081 5 C s 97 5.242164 4 C s 535 -3.163272 22 H s 99 3.078964 4 C py 128 2.285647 5 C py 129 -2.254898 5 C pz 525 2.164959 21 H s 277 2.075149 11 C s 147 2.052704 6 H s 225 2.061120 9 C py Vector 397 Occ=0.000000D+00 E= 3.873584D+00 MO Center= -4.3D-01, -1.9D-01, -6.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.494866 8 C s 223 -4.341928 9 C s 281 4.162665 11 C s 126 -2.920180 5 C s 97 -2.474799 4 C s 254 2.350615 10 C py 183 -2.202203 7 C dyz 505 2.173551 19 H s 296 1.999749 11 C dxy 98 -1.984816 4 C px Vector 398 Occ=0.000000D+00 E= 3.894612D+00 MO Center= -4.7D-01, 2.5D-03, -2.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.527568 5 C s 252 -7.180955 10 C s 194 -5.612777 8 C s 223 5.046015 9 C s 225 -4.287087 9 C py 196 3.433202 8 C py 397 3.033661 15 O s 281 2.894987 11 C s 97 -2.519619 4 C s 122 -2.394139 5 C s Vector 399 Occ=0.000000D+00 E= 3.914183D+00 MO Center= -8.4D-01, -1.4D-02, -4.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.503766 7 C s 194 8.942596 8 C s 126 -8.612112 5 C s 97 7.138218 4 C s 133 5.289456 5 C pz 130 -4.978905 5 C s 223 -4.742462 9 C s 129 -3.341444 5 C pz 147 2.723464 6 H s 172 2.370657 7 C pz Vector 400 Occ=0.000000D+00 E= 3.918745D+00 MO Center= 8.3D-02, 3.6D-01, 4.9D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.586772 4 C s 126 -5.466661 5 C s 397 4.178902 15 O s 225 -3.779941 9 C py 169 3.494745 7 C s 223 2.784326 9 C s 99 2.517822 4 C py 426 -2.373397 16 N s 194 2.353725 8 C s 130 -2.138123 5 C s Vector 401 Occ=0.000000D+00 E= 3.939359D+00 MO Center= -6.8D-01, 3.1D-01, -1.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.916863 9 C s 126 2.775174 5 C s 195 -2.547041 8 C px 43 -2.273220 2 N s 252 -2.162376 10 C s 200 -2.066637 8 C py 194 -1.940095 8 C s 98 1.766456 4 C px 104 -1.769097 4 C pz 201 1.758534 8 C pz Vector 402 Occ=0.000000D+00 E= 3.972960D+00 MO Center= 1.5D-01, 1.9D+00, 4.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 2.413797 8 C s 126 -2.053669 5 C s 257 1.825332 10 C px 223 -1.732911 9 C s 252 1.632350 10 C s 122 1.567998 5 C s 128 -1.351123 5 C py 296 1.343535 11 C dxy 98 1.335339 4 C px 287 -1.291203 11 C py Vector 403 Occ=0.000000D+00 E= 3.987651D+00 MO Center= -5.3D-01, -3.5D-01, -4.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -11.387220 5 C s 97 10.356204 4 C s 194 10.082367 8 C s 223 -9.215430 9 C s 252 9.082716 10 C s 281 -6.488601 11 C s 169 6.248283 7 C s 225 4.966154 9 C py 253 -3.546150 10 C px 133 3.523414 5 C pz Vector 404 Occ=0.000000D+00 E= 3.995604D+00 MO Center= -5.7D-01, 2.8D-02, -5.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.719866 4 C s 223 2.260993 9 C s 126 -1.980254 5 C s 122 1.926130 5 C s 131 1.935122 5 C px 238 -1.840683 9 C dxy 145 1.780171 5 C dzz 142 1.691820 5 C dxz 111 1.659522 4 C dxx 282 1.644664 11 C px Vector 405 Occ=0.000000D+00 E= 4.005729D+00 MO Center= 2.0D-01, 1.6D-01, -7.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 3.545453 9 C py 281 -3.250307 11 C s 397 -2.839875 15 O s 128 -2.526060 5 C py 195 -2.434132 8 C px 430 2.439678 16 N s 126 -2.258078 5 C s 267 -2.111497 10 C dxy 401 -2.117141 15 O s 253 -2.099307 10 C px Vector 406 Occ=0.000000D+00 E= 4.017445D+00 MO Center= 1.7D-02, -6.3D-02, -1.1D+00, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.988107 11 C s 132 2.844404 5 C py 426 2.767664 16 N s 225 2.562869 9 C py 267 -2.252626 10 C dxy 112 -2.076573 4 C dxy 194 -2.086291 8 C s 126 1.990521 5 C s 283 1.974718 11 C py 99 -1.937703 4 C py Vector 407 Occ=0.000000D+00 E= 4.030984D+00 MO Center= -3.8D-01, 2.5D-01, -5.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.993765 8 C s 223 -5.328868 9 C s 126 -4.932436 5 C s 252 4.049791 10 C s 128 -2.906671 5 C py 254 2.515492 10 C py 144 -2.294376 5 C dyz 296 2.277554 11 C dxy 112 2.051661 4 C dxy 225 2.044900 9 C py Vector 408 Occ=0.000000D+00 E= 4.076716D+00 MO Center= -5.6D-01, -6.8D-02, -7.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.603713 7 C s 194 -3.147647 8 C s 147 -2.697570 6 H s 238 -2.532127 9 C dxy 269 -2.364222 10 C dyy 142 -2.169642 5 C dxz 209 -1.998563 8 C dxy 122 1.936423 5 C s 169 -1.922141 7 C s 129 1.857607 5 C pz Vector 409 Occ=0.000000D+00 E= 4.085156D+00 MO Center= -2.3D-01, -1.9D-02, -2.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.425501 11 C s 238 3.248728 9 C dxy 296 3.075847 11 C dxy 252 -2.956295 10 C s 112 2.918052 4 C dxy 97 -2.885698 4 C s 196 2.690312 8 C py 427 -2.342424 16 N px 10 -2.246050 1 O s 40 2.119131 2 N px Vector 410 Occ=0.000000D+00 E= 4.111678D+00 MO Center= 7.8D-01, -1.4D+00, 2.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 2.609425 7 C s 169 2.591129 7 C s 194 -2.212153 8 C s 281 2.160715 11 C s 130 -1.812797 5 C s 254 1.591492 10 C py 126 1.445212 5 C s 97 -1.426482 4 C s 267 1.389816 10 C dxy 43 1.367603 2 N s Vector 411 Occ=0.000000D+00 E= 4.137555D+00 MO Center= 3.4D-01, -2.0D-01, 7.4D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.808196 10 C s 238 -2.691318 9 C dxy 169 -2.272627 7 C s 241 -1.839494 9 C dyz 194 1.811373 8 C s 281 -1.762740 11 C s 267 -1.722804 10 C dxy 93 1.655559 4 C s 397 1.646136 15 O s 111 1.613442 4 C dxx Vector 412 Occ=0.000000D+00 E= 4.160171D+00 MO Center= -7.9D-01, -3.6D-02, -1.0D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.500790 11 C s 97 -3.941395 4 C s 223 -3.683239 9 C s 128 2.288381 5 C py 535 2.285799 22 H s 98 -2.147602 4 C px 277 -1.992717 11 C s 169 -1.939342 7 C s 194 1.918570 8 C s 144 1.822210 5 C dyz Vector 413 Occ=0.000000D+00 E= 4.170441D+00 MO Center= -6.3D-01, -3.2D-01, -1.0D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 -2.700783 11 C dxy 254 -2.626127 10 C py 194 2.456246 8 C s 169 2.239238 7 C s 535 -2.214373 22 H s 93 2.068673 4 C s 224 2.065891 9 C px 97 -2.033627 4 C s 195 1.827490 8 C px 269 1.814207 10 C dyy Vector 414 Occ=0.000000D+00 E= 4.211876D+00 MO Center= -3.6D-01, 4.3D-03, -6.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.938193 5 C s 223 -7.001041 9 C s 195 4.633449 8 C px 224 4.303116 9 C px 194 4.207875 8 C s 277 -3.527299 11 C s 269 3.280032 10 C dyy 93 3.197606 4 C s 98 3.127195 4 C px 295 -3.025398 11 C dxx Vector 415 Occ=0.000000D+00 E= 4.243345D+00 MO Center= -4.3D-01, -4.8D-02, -1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.478514 8 C s 535 -3.319792 22 H s 296 -3.026091 11 C dxy 126 -2.908141 5 C s 298 2.366387 11 C dyy 127 -1.941129 5 C px 209 -1.942733 8 C dxy 112 -1.800957 4 C dxy 122 1.760494 5 C s 266 -1.732099 10 C dxx Vector 416 Occ=0.000000D+00 E= 4.246705D+00 MO Center= -1.1D-01, -1.1D-01, -3.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.460180 11 C s 252 -7.628080 10 C s 223 7.461269 9 C s 277 -4.743675 11 C s 97 -3.901789 4 C s 269 3.355329 10 C dyy 126 -3.308369 5 C s 295 -2.977289 11 C dxx 248 2.940721 10 C s 219 -2.886927 9 C s Vector 417 Occ=0.000000D+00 E= 4.274400D+00 MO Center= -3.0D-01, -1.4D-01, -1.0D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.678619 11 C s 223 -1.724454 9 C s 426 -1.669947 16 N s 194 1.583361 8 C s 266 1.579751 10 C dxx 208 -1.320683 8 C dxx 298 -1.322297 11 C dyy 209 1.311588 8 C dxy 254 1.259910 10 C py 252 -1.242782 10 C s Vector 418 Occ=0.000000D+00 E= 4.289953D+00 MO Center= -1.1D+00, -2.0D-01, -1.8D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.095727 5 C s 97 -3.322297 4 C s 252 -3.036139 10 C s 165 2.506712 7 C s 196 2.510532 8 C py 430 2.417585 16 N s 296 -2.327478 11 C dxy 535 -2.178768 22 H s 128 1.863746 5 C py 195 1.844561 8 C px Vector 419 Occ=0.000000D+00 E= 4.294807D+00 MO Center= -7.1D-01, 8.8D-02, -1.3D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 3.363218 22 H s 169 3.306970 7 C s 298 -2.786239 11 C dyy 127 -2.707128 5 C px 209 2.582123 8 C dxy 128 -2.217950 5 C py 190 2.201796 8 C s 252 2.057316 10 C s 277 -2.052472 11 C s 131 -1.969881 5 C px Vector 420 Occ=0.000000D+00 E= 4.306818D+00 MO Center= -3.5D-01, -3.9D-02, -1.0D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.350550 10 C s 194 -2.914771 8 C s 281 -2.058754 11 C s 97 1.986972 4 C s 535 1.971914 22 H s 296 1.664164 11 C dxy 209 -1.647336 8 C dxy 248 -1.587737 10 C s 169 1.530329 7 C s 112 1.473834 4 C dxy Vector 421 Occ=0.000000D+00 E= 4.339647D+00 MO Center= -2.1D-01, -2.6D-01, -2.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -5.488804 11 C s 97 5.216467 4 C s 223 3.020996 9 C s 426 2.164790 16 N s 194 -2.044587 8 C s 252 -2.029164 10 C s 282 1.933267 11 C px 296 -1.847841 11 C dxy 248 1.781494 10 C s 98 1.766889 4 C px Vector 422 Occ=0.000000D+00 E= 4.358519D+00 MO Center= -6.4D-01, 8.3D-02, -4.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 10.589480 10 C s 194 7.736697 8 C s 223 -7.773776 9 C s 281 -7.520269 11 C s 126 -7.365476 5 C s 97 6.409238 4 C s 99 3.589361 4 C py 196 -3.523768 8 C py 225 3.451261 9 C py 127 -3.340653 5 C px Vector 423 Occ=0.000000D+00 E= 4.379566D+00 MO Center= 3.5D-01, 1.0D+00, 2.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 4.261206 23 H s 401 -3.303843 15 O s 254 -3.078291 10 C py 224 2.955518 9 C px 459 -2.162710 17 O s 397 -1.844641 15 O s 282 -1.812633 11 C px 238 1.589712 9 C dxy 194 1.490210 8 C s 128 1.466971 5 C py Vector 424 Occ=0.000000D+00 E= 4.396644D+00 MO Center= -2.7D-01, 2.4D-01, 5.7D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 2.918192 8 C s 252 -2.533068 10 C s 128 -2.144265 5 C py 238 1.620581 9 C dxy 266 -1.540107 10 C dxx 240 1.481003 9 C dyy 459 -1.461421 17 O s 126 -1.301275 5 C s 169 -1.250425 7 C s 14 1.215220 1 O s Vector 425 Occ=0.000000D+00 E= 4.430263D+00 MO Center= -8.2D-01, 1.6D-01, -1.3D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.354896 5 C s 97 7.647191 4 C s 281 -3.802460 11 C s 99 3.602434 4 C py 165 -3.589765 7 C s 127 -3.272210 5 C px 252 3.071048 10 C s 194 3.018096 8 C s 169 -2.756222 7 C s 546 2.645170 23 H s Vector 426 Occ=0.000000D+00 E= 4.442833D+00 MO Center= 6.4D-02, 1.1D+00, 9.6D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.432267 9 C s 252 -4.188385 10 C s 281 3.712004 11 C s 194 -3.344714 8 C s 97 -2.872687 4 C s 269 -2.743575 10 C dyy 129 2.570145 5 C pz 237 2.271485 9 C dxx 296 1.920375 11 C dxy 225 -1.910434 9 C py Vector 427 Occ=0.000000D+00 E= 4.461689D+00 MO Center= -1.2D+00, 3.4D-01, -4.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.896674 8 C s 128 -5.771119 5 C py 97 -4.905593 4 C s 223 -4.864644 9 C s 196 -3.558625 8 C py 225 2.886751 9 C py 99 -2.853186 4 C py 238 -2.412185 9 C dxy 488 2.359191 18 O s 431 2.200347 16 N px Vector 428 Occ=0.000000D+00 E= 4.524064D+00 MO Center= -1.3D+00, 2.0D-01, -4.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.293948 5 C s 97 -7.182818 4 C s 194 -6.078574 8 C s 252 -5.397593 10 C s 196 4.908518 8 C py 129 4.495251 5 C pz 223 3.994834 9 C s 99 -3.740152 4 C py 127 3.752962 5 C px 122 -3.552275 5 C s Vector 429 Occ=0.000000D+00 E= 4.558821D+00 MO Center= -6.1D-01, 1.5D-01, -1.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.095254 8 C s 224 3.956594 9 C px 254 -3.334974 10 C py 223 -3.274619 9 C s 128 3.097914 5 C py 238 -3.031495 9 C dxy 98 -2.869169 4 C px 195 2.672784 8 C px 282 -2.432693 11 C px 126 -2.367550 5 C s Vector 430 Occ=0.000000D+00 E= 4.575337D+00 MO Center= 1.4D+00, -3.8D-01, 5.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 3.618611 9 C py 254 3.209304 10 C py 281 3.081472 11 C s 267 -2.875746 10 C dxy 224 -2.828560 9 C px 196 -2.700359 8 C py 126 -2.660006 5 C s 316 2.393879 12 N py 283 2.124701 11 C py 343 -2.017163 13 O s Vector 431 Occ=0.000000D+00 E= 4.612560D+00 MO Center= -5.6D-02, -1.7D-01, -1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.285865 4 C s 252 -3.905575 10 C s 254 2.733888 10 C py 282 2.745203 11 C px 238 2.613138 9 C dxy 126 2.543981 5 C s 283 2.284613 11 C py 98 2.252753 4 C px 269 2.242192 10 C dyy 281 -2.237802 11 C s Vector 432 Occ=0.000000D+00 E= 4.644851D+00 MO Center= 1.2D-01, -7.3D-01, 5.2D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 4.816261 11 C px 254 4.671821 10 C py 223 -3.608340 9 C s 97 3.381852 4 C s 112 3.276250 4 C dxy 98 2.811295 4 C px 283 2.690094 11 C py 238 -2.674879 9 C dxy 397 2.438285 15 O s 99 -2.386785 4 C py Vector 433 Occ=0.000000D+00 E= 4.708074D+00 MO Center= -2.1D-01, -5.3D-02, -2.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.051800 5 C s 281 7.622996 11 C s 194 -5.504420 8 C s 252 -5.241727 10 C s 296 -4.946298 11 C dxy 97 -4.684918 4 C s 209 3.284824 8 C dxy 122 -3.073933 5 C s 225 -3.003724 9 C py 269 2.966457 10 C dyy Vector 434 Occ=0.000000D+00 E= 4.811297D+00 MO Center= -1.1D+00, -5.5D-01, -1.1D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.679315 5 C s 97 -3.185199 4 C s 194 -3.191117 8 C s 223 2.310269 9 C s 122 -2.290052 5 C s 169 2.293925 7 C s 238 2.230710 9 C dxy 281 2.144343 11 C s 209 2.120504 8 C dxy 269 1.979715 10 C dyy Vector 435 Occ=0.000000D+00 E= 4.842030D+00 MO Center= 8.3D-01, -1.4D-01, 1.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.338075 5 C s 535 3.898580 22 H s 298 -2.929220 11 C dyy 266 2.862814 10 C dxx 248 2.627729 10 C s 277 -2.267395 11 C s 296 2.182353 11 C dxy 430 2.119583 16 N s 426 -2.049900 16 N s 122 -1.976525 5 C s Vector 436 Occ=0.000000D+00 E= 4.879471D+00 MO Center= -1.2D+00, 1.8D-01, -2.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.217748 16 N s 126 -2.359930 5 C s 39 -2.017185 2 N s 114 1.855665 4 C dyy 211 -1.836652 8 C dyy 97 1.796152 4 C s 296 1.752983 11 C dxy 535 1.747076 22 H s 112 1.664941 4 C dxy 190 -1.663893 8 C s Vector 437 Occ=0.000000D+00 E= 4.927278D+00 MO Center= 7.4D-01, -2.4D-01, 1.8D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.219929 12 N s 426 -3.146322 16 N s 39 -2.202099 2 N s 97 2.111246 4 C s 281 -1.875418 11 C s 194 1.801713 8 C s 112 1.786325 4 C dxy 269 -1.749516 10 C dyy 296 1.727368 11 C dxy 311 -1.516932 12 N px Vector 438 Occ=0.000000D+00 E= 4.982128D+00 MO Center= 2.6D-02, -9.2D-01, 5.0D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.604210 4 C s 223 -1.810986 9 C s 426 1.525465 16 N s 195 1.492111 8 C px 39 -1.368313 2 N s 310 1.340684 12 N s 281 -1.285696 11 C s 253 -1.222152 10 C px 282 1.054157 11 C px 224 1.046326 9 C px Vector 439 Occ=0.000000D+00 E= 4.986831D+00 MO Center= -2.7D-01, -2.1D-01, 2.7D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.869362 5 C s 194 -1.650685 8 C s 223 1.282997 9 C s 169 -1.159815 7 C s 225 -0.959240 9 C py 161 0.945443 7 C s 281 -0.884592 11 C s 55 0.855043 2 N dxz 49 -0.840930 2 N dxz 165 -0.839379 7 C s Vector 440 Occ=0.000000D+00 E= 5.005675D+00 MO Center= 1.9D+00, -4.1D-01, 6.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.234625 11 C s 169 -1.903736 7 C s 97 -1.647824 4 C s 223 -1.566551 9 C s 254 1.489867 10 C py 98 -1.414814 4 C px 320 -1.369749 12 N dxz 224 -1.326598 9 C px 326 1.332171 12 N dxz 310 -1.273780 12 N s Vector 441 Occ=0.000000D+00 E= 5.018767D+00 MO Center= 2.5D-01, 4.0D-01, 2.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 -2.285092 12 N s 281 2.172322 11 C s 223 1.827054 9 C s 194 -1.714481 8 C s 253 1.571242 10 C px 98 -1.425597 4 C px 195 -1.386646 8 C px 224 -1.299816 9 C px 282 -1.261006 11 C px 328 1.121516 12 N dyz Vector 442 Occ=0.000000D+00 E= 5.021766D+00 MO Center= -2.6D-01, -1.4D+00, -1.6D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.375828 9 C s 254 -1.710044 10 C py 51 -1.422487 2 N dyz 57 1.292737 2 N dyz 99 1.129271 4 C py 126 -1.120165 5 C s 283 -1.103538 11 C py 282 -1.061720 11 C px 310 -0.972134 12 N s 97 0.856951 4 C s Vector 443 Occ=0.000000D+00 E= 5.037345D+00 MO Center= -1.3D+00, 1.5D+00, -1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.589126 8 C s 438 1.461854 16 N dyz 444 -1.358068 16 N dyz 128 1.256442 5 C py 223 -0.952635 9 C s 169 -0.847691 7 C s 43 -0.801305 2 N s 224 0.771033 9 C px 208 -0.765288 8 C dxx 144 0.747193 5 C dyz Vector 444 Occ=0.000000D+00 E= 5.123912D+00 MO Center= 3.9D-01, -1.1D+00, 1.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.727335 4 C dxy 296 2.541068 11 C dxy 126 -2.515879 5 C s 281 -2.447348 11 C s 39 2.289029 2 N s 430 2.067110 16 N s 343 1.699817 13 O s 287 1.620238 11 C py 535 1.562238 22 H s 122 1.483433 5 C s Vector 445 Occ=0.000000D+00 E= 5.134950D+00 MO Center= -6.0D-01, 1.8D+00, 3.7D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.480414 5 C s 281 1.390289 11 C s 454 -1.219552 17 O pz 112 -1.205342 4 C dxy 296 -1.151279 11 C dxy 39 -1.033639 2 N s 450 0.971878 17 O pz 14 0.937706 1 O s 43 -0.927027 2 N s 287 -0.925764 11 C py Vector 446 Occ=0.000000D+00 E= 5.144381D+00 MO Center= 9.8D-01, -8.3D-01, 5.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.441827 9 C s 194 -1.183552 8 C s 133 -1.165482 5 C pz 316 -1.146543 12 N py 372 -1.143893 14 O s 228 0.922509 9 C px 343 0.909917 13 O s 126 -0.892085 5 C s 9 -0.774190 1 O pz 367 0.700467 14 O pz Vector 447 Occ=0.000000D+00 E= 5.150732D+00 MO Center= 8.1D-01, -1.3D+00, 2.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.550332 2 N s 257 1.418269 10 C px 296 1.354504 11 C dxy 112 1.310624 4 C dxy 459 1.277997 17 O s 281 -1.163994 11 C s 98 1.139214 4 C px 250 0.998205 10 C py 267 -0.993170 10 C dxy 228 -0.983463 9 C px Vector 448 Occ=0.000000D+00 E= 5.155682D+00 MO Center= 2.0D+00, -5.6D-01, 7.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.036235 9 C s 426 -1.656461 16 N s 39 1.505707 2 N s 250 1.303090 10 C py 238 1.253044 9 C dxy 267 -1.254616 10 C dxy 316 -1.151122 12 N py 258 1.135549 10 C py 281 -1.140974 11 C s 72 -1.098696 3 O s Vector 449 Occ=0.000000D+00 E= 5.160048D+00 MO Center= -1.8D+00, -6.5D-01, -8.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 1.287881 4 C py 128 1.244769 5 C py 223 1.215967 9 C s 98 -1.133532 4 C px 67 1.008487 3 O pz 104 1.003579 4 C pz 310 -0.988449 12 N s 281 0.952810 11 C s 14 -0.856483 1 O s 431 -0.856458 16 N px Vector 450 Occ=0.000000D+00 E= 5.168860D+00 MO Center= 1.9D+00, 5.0D-01, 5.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 2.671858 12 N s 39 2.465041 2 N s 296 2.255679 11 C dxy 343 -2.093549 13 O s 112 1.867827 4 C dxy 257 -1.786534 10 C px 97 -1.592068 4 C s 286 1.443689 11 C px 316 1.368513 12 N py 250 1.265501 10 C py Vector 451 Occ=0.000000D+00 E= 5.172888D+00 MO Center= -1.7D+00, 5.5D-01, -6.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.279545 9 C s 238 1.185386 9 C dxy 343 1.137095 13 O s 316 -1.055528 12 N py 128 -0.989521 5 C py 209 0.991535 8 C dxy 126 0.952595 5 C s 483 0.944263 18 O pz 72 -0.937909 3 O s 426 -0.890227 16 N s Vector 452 Occ=0.000000D+00 E= 5.180197D+00 MO Center= 8.7D-01, 2.2D-01, 4.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -3.105163 16 N s 126 3.075982 5 C s 252 -2.460097 10 C s 223 2.389276 9 C s 238 2.357530 9 C dxy 267 -1.830355 10 C dxy 195 -1.818189 8 C px 250 1.773395 10 C py 254 1.773315 10 C py 169 -1.746161 7 C s Vector 453 Occ=0.000000D+00 E= 5.187132D+00 MO Center= -8.4D-01, -1.7D-01, -2.7D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 1.954372 11 C dxy 169 1.728734 7 C s 238 -1.673041 9 C dxy 130 -1.619828 5 C s 165 -1.503512 7 C s 209 -1.414408 8 C dxy 112 1.372034 4 C dxy 269 -1.373401 10 C dyy 343 -1.277645 13 O s 201 1.205407 8 C pz Vector 454 Occ=0.000000D+00 E= 5.200361D+00 MO Center= -7.3D-01, -7.1D-01, -4.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.396889 5 C s 72 2.707057 3 O s 44 2.250516 2 N px 43 -1.769546 2 N s 122 -1.442606 5 C s 431 1.380543 16 N px 228 1.340709 9 C px 194 -1.256699 8 C s 54 1.225762 2 N dxy 102 -1.230265 4 C px Vector 455 Occ=0.000000D+00 E= 5.216598D+00 MO Center= -8.8D-01, 1.0D+00, -7.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.892770 16 N s 169 3.288418 7 C s 488 -2.867459 18 O s 126 -2.758480 5 C s 199 2.548126 8 C px 130 -2.183690 5 C s 133 1.761017 5 C pz 287 -1.673972 11 C py 343 1.627244 13 O s 431 -1.625922 16 N px Vector 456 Occ=0.000000D+00 E= 5.228458D+00 MO Center= -4.7D-01, -5.8D-01, -1.0D+00, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.975306 2 N s 169 3.454250 7 C s 102 2.686498 4 C px 72 -2.609410 3 O s 343 2.225653 13 O s 130 -2.084631 5 C s 316 -1.999445 12 N py 132 1.856908 5 C py 488 1.787273 18 O s 133 1.756945 5 C pz Vector 457 Occ=0.000000D+00 E= 5.231586D+00 MO Center= -4.6D-02, -1.2D+00, -1.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.558320 1 O s 44 -3.142696 2 N px 72 -3.128570 3 O s 132 2.712072 5 C py 45 2.337564 2 N py 126 -2.334039 5 C s 343 2.206644 13 O s 286 -2.131131 11 C px 39 1.855902 2 N s 316 -1.828676 12 N py Vector 458 Occ=0.000000D+00 E= 5.253342D+00 MO Center= 1.5D+00, -4.8D-01, 7.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -3.860057 14 O s 430 -3.862155 16 N s 314 3.625546 12 N s 14 3.553737 1 O s 43 -3.038502 2 N s 459 2.990492 17 O s 316 -2.738264 12 N py 286 -2.359698 11 C px 200 2.334924 8 C py 44 -2.235501 2 N px Vector 459 Occ=0.000000D+00 E= 5.265317D+00 MO Center= 1.8D-01, 1.4D+00, 3.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.639398 8 C s 459 3.208742 17 O s 224 2.552950 9 C px 430 -2.543968 16 N s 126 -2.230821 5 C s 195 1.911876 8 C px 314 -1.919464 12 N s 432 -1.781000 16 N py 372 1.737737 14 O s 254 -1.619899 10 C py Vector 460 Occ=0.000000D+00 E= 5.279448D+00 MO Center= -1.8D+00, 1.4D+00, -8.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 4.468193 18 O s 430 -3.859761 16 N s 431 3.353775 16 N px 132 2.160268 5 C py 199 -1.930905 8 C px 228 1.665433 9 C px 459 -1.619447 17 O s 43 1.585961 2 N s 131 -1.518274 5 C px 126 -1.499106 5 C s Vector 461 Occ=0.000000D+00 E= 5.296563D+00 MO Center= -1.4D+00, -1.3D+00, -9.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.292650 2 N s 72 -3.701285 3 O s 126 2.951334 5 C s 223 -2.357578 9 C s 44 -2.326791 2 N px 102 2.047339 4 C px 430 -1.779014 16 N s 114 1.718523 4 C dyy 296 1.666055 11 C dxy 426 1.640290 16 N s Vector 462 Occ=0.000000D+00 E= 5.369887D+00 MO Center= 4.6D-01, -6.4D-01, 2.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.096357 5 C s 310 -5.451417 12 N s 39 -5.246321 2 N s 281 3.659858 11 C s 426 -3.571181 16 N s 122 -3.057060 5 C s 223 3.047306 9 C s 269 2.712240 10 C dyy 277 -2.523947 11 C s 248 2.106936 10 C s Vector 463 Occ=0.000000D+00 E= 5.517676D+00 MO Center= -5.6D-01, -8.1D-01, -1.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.041604 2 N s 426 -7.100523 16 N s 223 5.973760 9 C s 310 -4.603265 12 N s 225 -3.932585 9 C py 99 3.726977 4 C py 196 3.559711 8 C py 253 2.814172 10 C px 43 -2.622578 2 N s 254 -2.587048 10 C py Vector 464 Occ=0.000000D+00 E= 5.528770D+00 MO Center= 2.2D-01, 9.1D-01, 3.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 8.903007 16 N s 310 -7.242794 12 N s 194 -3.354268 8 C s 253 3.365473 10 C px 281 3.272350 11 C s 196 -2.736689 8 C py 224 -2.410890 9 C px 39 2.082401 2 N s 422 -2.088521 16 N s 248 2.009346 10 C s Vector 465 Occ=0.000000D+00 E= 5.582562D+00 MO Center= 1.3D+00, -3.9D-01, 4.8D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 -3.223264 10 C px 169 2.941130 7 C s 252 2.862655 10 C s 281 -2.848852 11 C s 310 2.585139 12 N s 126 -2.441564 5 C s 311 -2.366848 12 N px 97 2.307392 4 C s 194 2.289678 8 C s 223 -2.284152 9 C s Vector 466 Occ=0.000000D+00 E= 5.586547D+00 MO Center= 4.3D-01, -5.8D-02, 2.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 2.579498 12 N dxy 267 2.433973 10 C dxy 310 1.776531 12 N s 223 -1.757048 9 C s 54 -1.487026 2 N dxy 128 1.472669 5 C py 112 -1.372627 4 C dxy 426 -1.376424 16 N s 253 -1.277635 10 C px 126 1.267419 5 C s Vector 467 Occ=0.000000D+00 E= 5.647966D+00 MO Center= -2.1D-01, 1.1D+00, 2.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 -2.580212 16 N dxy 430 2.476498 16 N s 196 -2.007400 8 C py 253 1.978921 10 C px 281 1.928830 11 C s 428 -1.908242 16 N py 209 1.869591 8 C dxy 311 1.650010 12 N px 169 1.629956 7 C s 427 1.574492 16 N px Vector 468 Occ=0.000000D+00 E= 5.658195D+00 MO Center= -7.4D-01, -1.5D+00, -2.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.303387 9 C s 54 2.665899 2 N dxy 99 2.487248 4 C py 41 2.218790 2 N py 195 -2.202363 8 C px 194 -1.706601 8 C s 196 1.715010 8 C py 112 -1.688249 4 C dxy 441 1.552398 16 N dxy 253 1.534719 10 C px Vector 469 Occ=0.000000D+00 E= 5.757751D+00 MO Center= 6.2D-01, 7.5D-01, 4.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 4.469363 10 C dxy 325 3.482956 12 N dxy 126 3.117554 5 C s 209 2.930487 8 C dxy 225 -2.351836 9 C py 238 2.074904 9 C dxy 97 -1.987022 4 C s 112 1.961202 4 C dxy 43 1.919763 2 N s 223 -1.852890 9 C s Vector 470 Occ=0.000000D+00 E= 5.792152D+00 MO Center= -9.2D-01, -9.3D-01, -2.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.976430 5 C s 112 -4.081019 4 C dxy 194 -3.361394 8 C s 122 -3.322260 5 C s 296 -3.208626 11 C dxy 196 2.370364 8 C py 97 -2.180658 4 C s 54 -2.052657 2 N dxy 145 -2.044213 5 C dzz 252 -2.049564 10 C s Vector 471 Occ=0.000000D+00 E= 5.980778D+00 MO Center= 8.4D-01, 2.2D+00, 7.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 4.038509 9 C py 252 3.984514 10 C s 196 -3.487122 8 C py 426 2.675523 16 N s 223 -2.307828 9 C s 401 -2.201247 15 O s 254 2.065146 10 C py 546 2.007942 23 H s 126 -1.958467 5 C s 394 -1.856287 15 O px Vector 472 Occ=0.000000D+00 E= 6.237568D+00 MO Center= -9.1D-02, 2.2D+00, 4.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.458719 8 C s 252 1.977711 10 C s 238 -1.942901 9 C dxy 224 1.926753 9 C px 223 -1.859073 9 C s 426 1.677863 16 N s 195 1.523126 8 C px 196 -1.404310 8 C py 395 -1.404754 15 O py 221 -1.356718 9 C py Vector 473 Occ=0.000000D+00 E= 6.334926D+00 MO Center= -1.2D-01, 1.8D+00, 3.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 2.524389 8 C dxy 238 1.886966 9 C dxy 252 -1.858600 10 C s 430 -1.753493 16 N s 441 -1.576094 16 N dxy 210 1.438480 8 C dxz 424 -1.398557 16 N py 281 1.380955 11 C s 220 1.258906 9 C px 310 -1.212557 12 N s Vector 474 Occ=0.000000D+00 E= 6.360873D+00 MO Center= 1.9D+00, -1.2D-01, 7.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 269 2.812993 10 C dyy 238 2.792050 9 C dxy 126 2.432633 5 C s 194 -2.233387 8 C s 223 2.059554 9 C s 209 2.047796 8 C dxy 237 -1.695546 9 C dxx 327 -1.668997 12 N dyy 252 -1.638183 10 C s 277 -1.629481 11 C s Vector 475 Occ=0.000000D+00 E= 6.381618D+00 MO Center= -4.4D-01, -2.3D+00, -2.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.942396 2 N s 39 -1.685535 2 N s 53 1.468603 2 N dxx 54 -1.391535 2 N dxy 65 -1.357368 3 O px 112 1.331494 4 C dxy 35 1.259961 2 N s 37 -1.242852 2 N py 111 -1.217274 4 C dxx 113 -1.170773 4 C dxz Vector 476 Occ=0.000000D+00 E= 6.480262D+00 MO Center= -1.7D+00, 1.8D+00, -1.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.833022 16 N px 481 1.721558 18 O px 488 1.442486 18 O s 440 -1.353265 16 N dxx 498 1.317300 18 O dxx 459 -1.124824 17 O s 223 1.033023 9 C s 196 -0.991231 8 C py 500 0.968080 18 O dxz 427 0.933294 16 N px Vector 477 Occ=0.000000D+00 E= 6.503607D+00 MO Center= 1.2D+00, -6.2D-01, 4.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 1.756752 12 N py 325 1.655694 12 N dxy 254 -1.118231 10 C py 337 1.108710 13 O py 36 1.061153 2 N px 354 -0.966285 13 O dxy 267 0.961153 10 C dxy 312 0.942404 12 N py 372 0.942186 14 O s 366 0.935654 14 O py Vector 478 Occ=0.000000D+00 E= 6.517679D+00 MO Center= 3.7D-01, -2.0D+00, 8.2D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.733861 5 C s 281 -1.555999 11 C s 36 -1.528714 2 N px 98 1.506569 4 C px 308 1.407753 12 N py 325 1.379881 12 N dxy 14 1.139858 1 O s 40 -1.126350 2 N px 54 1.122842 2 N dxy 8 1.108180 1 O py Vector 479 Occ=0.000000D+00 E= 6.859321D+00 MO Center= -7.0D-01, -3.5D+00, -2.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.139217 1 O dxz 22 0.810208 1 O dyz 223 0.622079 9 C s 18 -0.563021 1 O dxx 26 -0.556624 1 O dxz 23 0.550396 1 O dzz 80 -0.514990 3 O dyz 97 -0.470755 4 C s 126 0.425424 5 C s 426 -0.409265 16 N s Vector 480 Occ=0.000000D+00 E= 6.868742D+00 MO Center= 3.2D+00, -7.4D-01, 1.2D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 1.121697 14 O dxz 310 1.083370 12 N s 380 0.963308 14 O dyz 314 0.850282 12 N s 351 0.643886 13 O dyz 97 0.624764 4 C s 253 -0.623795 10 C px 384 -0.560872 14 O dxz 252 -0.527336 10 C s 169 0.500377 7 C s Vector 481 Occ=0.000000D+00 E= 6.874285D+00 MO Center= -6.3D-01, 2.9D+00, 4.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.206444 17 O dxz 126 1.020280 5 C s 169 -0.870970 7 C s 407 0.699173 15 O dxz 471 -0.602024 17 O dxz 467 -0.572308 17 O dyz 281 0.566755 11 C s 409 -0.504546 15 O dyz 133 -0.476683 5 C pz 130 0.438208 5 C s Vector 482 Occ=0.000000D+00 E= 6.894047D+00 MO Center= -2.0D+00, -1.3D+00, -6.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.356569 3 O dyz 128 0.743709 5 C py 86 -0.697850 3 O dyz 496 0.649159 18 O dyz 98 -0.627215 4 C px 22 0.525651 1 O dyz 77 -0.515641 3 O dxy 194 -0.455961 8 C s 43 -0.415307 2 N s 200 0.410276 8 C py Vector 483 Occ=0.000000D+00 E= 6.902332D+00 MO Center= -2.2D+00, 7.5D-01, -4.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.190319 7 C s 252 -1.109850 10 C s 496 -1.094074 18 O dyz 281 1.077672 11 C s 80 0.929981 3 O dyz 223 0.930093 9 C s 97 -0.861661 4 C s 126 0.844949 5 C s 131 0.744355 5 C px 148 0.681851 6 H s Vector 484 Occ=0.000000D+00 E= 6.906731D+00 MO Center= 3.2D+00, 4.2D-01, 9.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.763997 11 C s 349 1.204324 13 O dxz 546 -0.993764 23 H s 254 0.823940 10 C py 401 0.785842 15 O s 351 -0.705074 13 O dyz 312 -0.697477 12 N py 378 0.653167 14 O dxz 252 -0.647873 10 C s 267 0.632579 10 C dxy Vector 485 Occ=0.000000D+00 E= 6.958144D+00 MO Center= 2.7D+00, -1.6D-02, 8.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 2.447253 12 N s 126 -2.006188 5 C s 252 -1.157267 10 C s 253 -1.006692 10 C px 43 0.998366 2 N s 310 0.942055 12 N s 257 -0.884941 10 C px 535 -0.874706 22 H s 349 -0.775271 13 O dxz 195 -0.760793 8 C px Vector 486 Occ=0.000000D+00 E= 6.968598D+00 MO Center= -4.1D-03, -3.0D+00, 5.0D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.418011 2 N s 281 2.293955 11 C s 253 1.624876 10 C px 252 -1.520687 10 C s 97 -1.379219 4 C s 194 -1.384955 8 C s 223 1.063711 9 C s 20 -0.998735 1 O dxz 310 -1.000003 12 N s 126 -0.982882 5 C s Vector 487 Occ=0.000000D+00 E= 6.990422D+00 MO Center= 2.7D+00, -7.1D-01, 1.0D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.979075 11 C s 223 -2.066228 9 C s 97 -1.936343 4 C s 312 -1.435003 12 N py 98 -1.382533 4 C px 43 1.332496 2 N s 254 1.298616 10 C py 128 1.255193 5 C py 195 1.075760 8 C px 339 1.027543 13 O s Vector 488 Occ=0.000000D+00 E= 7.026021D+00 MO Center= -2.1D+00, 2.0D+00, -2.6D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -2.369676 9 C s 430 2.280923 16 N s 165 2.259859 7 C s 169 1.822807 7 C s 195 1.806430 8 C px 99 -1.510345 4 C py 98 1.430414 4 C px 128 -1.332865 5 C py 129 1.290720 5 C pz 426 1.221561 16 N s Vector 489 Occ=0.000000D+00 E= 7.036020D+00 MO Center= -1.5D+00, -1.3D+00, -4.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.516951 11 C s 98 -1.859952 4 C px 165 -1.863382 7 C s 169 -1.753730 7 C s 196 -1.536557 8 C py 129 -1.412976 5 C pz 194 1.268544 8 C s 254 1.245626 10 C py 43 -1.175086 2 N s 41 -1.140355 2 N py Vector 490 Occ=0.000000D+00 E= 7.040624D+00 MO Center= -1.7D+00, 1.4D+00, -1.9D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 2.380333 5 C py 194 -1.512905 8 C s 196 1.519721 8 C py 223 1.502955 9 C s 99 1.402067 4 C py 225 -1.267056 9 C py 169 -1.224010 7 C s 430 -1.112767 16 N s 254 -1.084351 10 C py 496 0.987416 18 O dyz Vector 491 Occ=0.000000D+00 E= 7.053857D+00 MO Center= -1.4D+00, -2.9D+00, -5.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.706851 5 C py 196 1.107942 8 C py 22 -1.059079 1 O dyz 194 -0.891392 8 C s 97 0.824797 4 C s 28 0.717211 1 O dyz 99 0.717560 4 C py 81 0.688383 3 O dzz 281 -0.669636 11 C s 78 0.663262 3 O dxz Vector 492 Occ=0.000000D+00 E= 7.060601D+00 MO Center= 3.1D+00, -4.1D-01, 1.1D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 380 0.936373 14 O dyz 349 0.909216 13 O dxz 351 0.746165 13 O dyz 386 -0.692399 14 O dyz 252 0.688278 10 C s 310 -0.677710 12 N s 377 -0.668383 14 O dxy 281 0.662931 11 C s 355 -0.645919 13 O dxz 328 -0.623599 12 N dyz Vector 493 Occ=0.000000D+00 E= 7.074895D+00 MO Center= -1.3D+00, 2.4D+00, 1.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 467 0.896839 17 O dyz 494 -0.873040 18 O dxz 473 -0.596500 17 O dyz 409 -0.592535 15 O dyz 500 0.575664 18 O dxz 169 0.503774 7 C s 497 -0.481641 18 O dzz 429 -0.446115 16 N pz 98 -0.421390 4 C px 464 -0.418065 17 O dxy Vector 494 Occ=0.000000D+00 E= 7.087727D+00 MO Center= -1.0D+00, -2.5D+00, -3.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -1.022825 7 C s 78 0.983108 3 O dxz 22 0.844010 1 O dyz 165 -0.719438 7 C s 84 -0.662999 3 O dxz 20 -0.648643 1 O dxz 100 -0.619504 4 C pz 133 -0.604448 5 C pz 223 -0.596895 9 C s 42 0.578790 2 N pz Vector 495 Occ=0.000000D+00 E= 7.100380D+00 MO Center= 9.1D-01, 1.8D+00, 7.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.116911 7 C s 281 -1.021088 11 C s 409 0.986143 15 O dyz 126 0.844404 5 C s 407 0.787592 15 O dxz 130 -0.758141 5 C s 406 -0.712833 15 O dxy 415 -0.715002 15 O dyz 133 0.688531 5 C pz 410 0.660105 15 O dzz Vector 496 Occ=0.000000D+00 E= 7.107521D+00 MO Center= 5.7D-01, 1.8D+00, 5.9D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.729959 11 C s 254 1.563629 10 C py 223 -0.931356 9 C s 409 -0.850071 15 O dyz 224 -0.801586 9 C px 407 0.757203 15 O dxz 283 0.710068 11 C py 128 -0.701921 5 C py 225 0.657319 9 C py 196 -0.648253 8 C py Vector 497 Occ=0.000000D+00 E= 7.112032D+00 MO Center= 2.0D+00, 5.7D-01, 8.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 -2.573877 10 C py 223 2.524143 9 C s 281 -2.321576 11 C s 225 -1.098736 9 C py 351 -0.943233 13 O dyz 283 -0.886643 11 C py 224 0.855074 9 C px 312 0.834218 12 N py 380 0.789214 14 O dyz 357 0.671486 13 O dyz Vector 498 Occ=0.000000D+00 E= 7.174014D+00 MO Center= 2.7D+00, -4.7D-01, 8.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.100020 4 C s 281 -1.000705 11 C s 312 -0.721604 12 N py 350 0.644430 13 O dyy 195 -0.584225 8 C px 379 -0.586852 14 O dyy 377 -0.583320 14 O dxy 347 -0.547931 13 O dxx 351 -0.549941 13 O dyz 98 0.540116 4 C px Vector 499 Occ=0.000000D+00 E= 7.189211D+00 MO Center= -8.0D-01, -2.7D+00, -3.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.884306 11 C s 126 1.545570 5 C s 97 -1.448544 4 C s 283 1.293119 11 C py 252 -1.269203 10 C s 128 -1.250203 5 C py 77 1.180943 3 O dxy 99 -1.140497 4 C py 254 1.075273 10 C py 196 -1.006097 8 C py Vector 500 Occ=0.000000D+00 E= 7.203250D+00 MO Center= -1.6D+00, 2.6D+00, 3.8D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.785031 8 C s 493 1.252003 18 O dxy 128 -1.216518 5 C py 464 -1.118954 17 O dxy 499 -0.931050 18 O dxy 455 -0.890624 17 O s 470 0.865924 17 O dxy 224 0.778273 9 C px 97 -0.741451 4 C s 99 -0.741810 4 C py Vector 501 Occ=0.000000D+00 E= 7.261118D+00 MO Center= -8.7D-01, 2.7D+00, 3.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.231914 16 N s 455 -1.901813 17 O s 238 1.139146 9 C dxy 195 1.129786 8 C px 126 0.972386 5 C s 223 -0.907236 9 C s 209 0.800084 8 C dxy 465 0.792852 17 O dxz 474 0.790901 17 O dzz 43 0.730552 2 N s Vector 502 Occ=0.000000D+00 E= 7.307994D+00 MO Center= 1.4D+00, -4.3D-01, 5.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 2.133081 12 N s 39 1.721034 2 N s 311 -1.706731 12 N px 169 1.606830 7 C s 253 -1.502146 10 C px 281 -1.378451 11 C s 43 1.289442 2 N s 430 1.291354 16 N s 41 1.218527 2 N py 314 1.219246 12 N s Vector 503 Occ=0.000000D+00 E= 7.343238D+00 MO Center= 3.3D-01, -1.7D+00, 8.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.253799 2 N s 310 -3.702933 12 N s 97 -2.951317 4 C s 99 2.854369 4 C py 223 2.804954 9 C s 253 2.669494 10 C px 41 1.977949 2 N py 43 1.880535 2 N s 282 -1.821264 11 C px 311 1.733017 12 N px Vector 504 Occ=0.000000D+00 E= 7.352739D+00 MO Center= -9.5D-01, 1.8D+00, 1.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 3.591825 16 N s 426 3.561862 16 N s 194 -2.631153 8 C s 397 2.356018 15 O s 195 2.298174 8 C px 428 -2.149625 16 N py 281 2.132070 11 C s 39 -1.878549 2 N s 310 -1.708054 12 N s 196 -1.618623 8 C py Vector 505 Occ=0.000000D+00 E= 7.484690D+00 MO Center= 6.1D-01, 2.0D+00, 6.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.012910 15 O s 426 -4.733848 16 N s 225 -4.630351 9 C py 252 -4.481573 10 C s 196 3.502040 8 C py 398 -2.519235 15 O px 219 -2.385737 9 C s 240 -2.287326 9 C dyy 223 2.197343 9 C s 545 -2.144125 23 H s Vector 506 Occ=0.000000D+00 E= 7.512701D+00 MO Center= 3.1D-01, 1.7D+00, 4.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 4.424005 15 O s 223 4.299084 9 C s 225 -3.778127 9 C py 126 3.051724 5 C s 196 2.919396 8 C py 194 -2.734955 8 C s 339 -2.659930 13 O s 253 2.533090 10 C px 484 -2.459159 18 O s 430 -2.346743 16 N s Vector 507 Occ=0.000000D+00 E= 7.514918D+00 MO Center= 1.2D+00, -1.5D+00, 5.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 -3.915223 14 O s 281 3.764222 11 C s 312 -2.470774 12 N py 43 -2.138854 2 N s 254 2.085008 10 C py 397 1.996142 15 O s 68 -1.930047 3 O s 10 -1.759956 1 O s 370 -1.584412 14 O py 253 1.481001 10 C px Vector 508 Occ=0.000000D+00 E= 7.527363D+00 MO Center= 1.0D+00, -1.7D+00, 3.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 3.089773 14 O s 43 -2.437949 2 N s 314 2.430964 12 N s 68 -2.222556 3 O s 10 -2.191159 1 O s 253 -1.670845 10 C px 311 -1.574837 12 N px 370 1.442019 14 O py 41 -1.425691 2 N py 339 1.409577 13 O s Vector 509 Occ=0.000000D+00 E= 7.533332D+00 MO Center= 1.1D+00, 7.0D-01, 4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 3.616178 13 O s 312 -2.502186 12 N py 223 -2.197769 9 C s 455 -2.164087 17 O s 254 2.148060 10 C py 397 -2.091942 15 O s 225 2.036005 9 C py 10 1.947792 1 O s 426 1.906023 16 N s 314 1.625335 12 N s Vector 510 Occ=0.000000D+00 E= 7.561669D+00 MO Center= -1.2D+00, -2.3D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.327737 9 C s 68 -3.668785 3 O s 10 3.586597 1 O s 484 3.301595 18 O s 455 -3.283105 17 O s 98 3.054453 4 C px 281 -3.063129 11 C s 195 -3.041318 8 C px 40 -2.973898 2 N px 427 2.466497 16 N px Vector 511 Occ=0.000000D+00 E= 7.581494D+00 MO Center= -1.5D+00, 3.7D-02, -1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.461367 5 C s 281 -4.219630 11 C s 98 3.932197 4 C px 455 3.932564 17 O s 484 -3.916176 18 O s 10 3.831065 1 O s 223 -3.745360 9 C s 195 3.592021 8 C px 68 -3.566398 3 O s 427 -3.455100 16 N px Vector 512 Occ=0.000000D+00 E= 7.660933D+00 MO Center= 1.3D-02, 2.6D+00, 5.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 -2.874580 18 O s 194 2.854549 8 C s 430 -2.822256 16 N s 427 -2.295174 16 N px 126 2.187231 5 C s 223 -1.924903 9 C s 238 1.908944 9 C dxy 196 1.787989 8 C py 455 1.677044 17 O s 209 1.584993 8 C dxy Vector 513 Occ=0.000000D+00 E= 7.688289D+00 MO Center= 9.6D-01, 2.3D+00, 8.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.101293 9 C px 195 2.579300 8 C px 412 -2.362703 15 O dxy 399 2.341875 15 O py 401 -2.325081 15 O s 545 -2.152508 23 H s 406 1.790415 15 O dxy 551 -1.796007 23 H px 194 1.780980 8 C s 254 -1.702812 10 C py Vector 514 Occ=0.000000D+00 E= 8.767397D+00 MO Center= 6.9D-01, -4.6D-01, 2.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.416313 11 C s 252 3.548061 10 C s 248 3.485334 10 C s 97 3.397521 4 C s 219 2.931192 9 C s 314 -2.679659 12 N s 223 2.336730 9 C s 281 2.296776 11 C s 93 2.265288 4 C s 169 2.143813 7 C s Vector 515 Occ=0.000000D+00 E= 8.808906D+00 MO Center= 1.6D-01, 2.6D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.200939 9 C s 194 4.109570 8 C s 223 3.341830 9 C s 97 -2.982023 4 C s 190 2.916599 8 C s 277 -2.773952 11 C s 93 -2.618788 4 C s 43 2.310488 2 N s 430 -2.292488 16 N s 281 -2.194002 11 C s Vector 516 Occ=0.000000D+00 E= 8.939343D+00 MO Center= -1.5D-01, 1.6D-02, -4.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.441867 10 C s 165 5.064403 7 C s 194 -3.829050 8 C s 248 3.297636 10 C s 97 -3.255082 4 C s 190 -3.149131 8 C s 169 2.925386 7 C s 430 2.783411 16 N s 161 2.748622 7 C s 43 2.592256 2 N s Vector 517 Occ=0.000000D+00 E= 8.971359D+00 MO Center= -7.9D-01, -8.1D-02, -1.3D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.019896 7 C s 126 -6.380896 5 C s 169 5.608471 7 C s 161 3.857117 7 C s 252 -3.343914 10 C s 130 -2.454819 5 C s 97 2.408325 4 C s 179 -2.337652 7 C dxx 182 -2.348160 7 C dyy 173 -2.310108 7 C dxx Vector 518 Occ=0.000000D+00 E= 9.015522D+00 MO Center= -1.2D+00, -6.8D-02, -1.1D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.568759 5 C s 169 4.216423 7 C s 122 4.166637 5 C s 161 3.512473 7 C s 140 -2.955715 5 C dxx 143 -2.901508 5 C dyy 145 -2.822098 5 C dzz 139 -2.713328 5 C dzz 134 -2.665426 5 C dxx 137 -2.658551 5 C dyy Vector 519 Occ=0.000000D+00 E= 9.038459D+00 MO Center= -3.2D-02, 2.0D-01, 8.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.377827 8 C s 223 -7.189070 9 C s 97 -4.636529 4 C s 281 3.602039 11 C s 190 2.914478 8 C s 252 2.709643 10 C s 93 -2.665541 4 C s 219 -2.626780 9 C s 277 2.177004 11 C s 211 -2.009898 8 C dyy Vector 520 Occ=0.000000D+00 E= 9.136708D+00 MO Center= 3.5D-01, -5.8D-01, 1.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -8.039211 11 C s 97 7.442041 4 C s 252 6.800995 10 C s 223 -5.345183 9 C s 126 -5.034233 5 C s 194 4.669162 8 C s 277 -3.090449 11 C s 93 2.411032 4 C s 248 2.282876 10 C s 300 1.849781 11 C dzz Vector 521 Occ=0.000000D+00 E= 1.283866D+01 MO Center= 9.4D-01, -1.1D+00, 3.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.549637 12 N s 306 4.948831 12 N s 39 -4.906560 2 N s 35 -4.385420 2 N s 318 -2.376851 12 N dxx 323 -2.380061 12 N dzz 321 -2.355945 12 N dyy 52 2.104662 2 N dzz 47 2.093303 2 N dxx 50 2.102744 2 N dyy Vector 522 Occ=0.000000D+00 E= 1.285074D+01 MO Center= 5.3D-01, -7.1D-01, 2.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.064409 12 N s 39 4.823826 2 N s 306 4.472089 12 N s 35 4.176255 2 N s 426 -3.170776 16 N s 422 -2.746664 16 N s 318 -2.156104 12 N dxx 323 -2.159550 12 N dzz 321 -2.140627 12 N dyy 47 -2.010243 2 N dxx Vector 523 Occ=0.000000D+00 E= 1.287857D+01 MO Center= -1.3D+00, 1.2D+00, -9.7D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.424734 16 N s 422 5.837319 16 N s 39 3.742475 2 N s 434 -2.868638 16 N dxx 437 -2.876695 16 N dyy 439 -2.880515 16 N dzz 35 2.851550 2 N s 440 -2.499328 16 N dxx 445 -2.508423 16 N dzz 443 -2.468350 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.792389D+01 MO Center= 1.4D+00, -5.1D-01, 5.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.526906 12 N s 43 -4.191682 2 N s 364 3.884863 14 O s 335 3.812895 13 O s 339 3.758611 13 O s 368 3.706339 14 O s 343 -3.542646 13 O s 397 -2.941238 15 O s 64 -2.885387 3 O s 6 -2.805079 1 O s Vector 525 Occ=0.000000D+00 E= 1.794753D+01 MO Center= -1.9D-01, 2.1D+00, 4.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.663465 16 N s 451 4.720774 17 O s 455 4.642565 17 O s 314 -4.305211 12 N s 459 -4.113180 17 O s 480 3.669431 18 O s 484 3.517476 18 O s 488 -3.191515 18 O s 397 -3.025450 15 O s 393 -2.986222 15 O s Vector 526 Occ=0.000000D+00 E= 1.795811D+01 MO Center= -1.5D-01, -2.1D+00, -7.9D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.407902 2 N s 6 4.462636 1 O s 10 4.475710 1 O s 64 4.395186 3 O s 314 4.294684 12 N s 14 -4.255937 1 O s 68 4.268886 3 O s 72 -3.595893 3 O s 335 2.835700 13 O s 339 2.777863 13 O s Vector 527 Occ=0.000000D+00 E= 1.802132D+01 MO Center= -6.7D-02, 2.1D+00, 4.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.436783 15 O s 393 5.705504 15 O s 430 5.677569 16 N s 488 -4.690565 18 O s 484 4.436885 18 O s 480 4.192782 18 O s 223 3.445234 9 C s 405 -2.590623 15 O dxx 408 -2.590486 15 O dyy 410 -2.592761 15 O dzz Vector 528 Occ=0.000000D+00 E= 1.813348D+01 MO Center= 2.8D+00, -3.9D-01, 9.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 7.101776 13 O s 372 -6.874781 14 O s 339 -5.622791 13 O s 316 -5.531018 12 N py 368 5.524106 14 O s 335 -4.975704 13 O s 364 4.821740 14 O s 14 -2.769103 1 O s 347 2.240187 13 O dxx 350 2.240476 13 O dyy Vector 529 Occ=0.000000D+00 E= 1.815169D+01 MO Center= -9.5D-01, -2.5D+00, -3.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.467273 1 O s 72 -7.436077 3 O s 68 5.734841 3 O s 10 -5.691546 1 O s 44 -5.263007 2 N px 6 -4.742525 1 O s 64 4.750525 3 O s 45 2.813888 2 N py 343 2.734223 13 O s 372 -2.683401 14 O s Vector 530 Occ=0.000000D+00 E= 1.818282D+01 MO Center= -1.5D+00, 2.4D+00, 7.2D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.176752 17 O s 488 -7.027148 18 O s 455 -6.270695 17 O s 484 5.592425 18 O s 451 -4.951194 17 O s 480 4.484551 18 O s 431 -4.400121 16 N px 432 -3.656826 16 N py 433 -2.770916 16 N pz 72 -2.560621 3 O s Vector 531 Occ=0.000000D+00 E= 3.553971D+01 MO Center= -1.1D+00, -6.8D-02, -2.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.793730 7 C s 169 5.793210 7 C s 161 5.240538 7 C s 157 -4.298906 7 C s 126 3.393905 5 C s 184 -2.969459 7 C dzz 182 -2.872586 7 C dyy 179 -2.793141 7 C dxx 133 2.732049 5 C pz 178 -2.658941 7 C dzz Vector 532 Occ=0.000000D+00 E= 3.567390D+01 MO Center= 3.8D-01, -3.5D-01, 1.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.457798 11 C s 194 4.151113 8 C s 97 3.953402 4 C s 252 3.860438 10 C s 126 3.773174 5 C s 169 3.215856 7 C s 219 2.961169 9 C s 273 -2.690051 11 C s 281 2.614263 11 C s 314 -2.280007 12 N s Vector 533 Occ=0.000000D+00 E= 3.611926D+01 MO Center= 4.8D-01, -8.2D-02, 2.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.146761 9 C s 281 -4.077088 11 C s 277 -3.990982 11 C s 223 3.768149 9 C s 215 -2.916883 9 C s 273 2.826151 11 C s 237 -2.122573 9 C dxx 126 2.052294 5 C s 97 -2.030847 4 C s 295 2.039712 11 C dxx Vector 534 Occ=0.000000D+00 E= 3.623785D+01 MO Center= -1.4D-01, 4.0D-01, -1.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.664304 8 C s 252 -6.251176 10 C s 126 -4.056991 5 C s 165 3.709435 7 C s 190 3.484594 8 C s 281 3.111778 11 C s 186 -3.060361 8 C s 248 -2.883875 10 C s 314 2.594116 12 N s 430 -2.580017 16 N s Vector 535 Occ=0.000000D+00 E= 3.635604D+01 MO Center= -1.7D-01, -4.8D-01, -7.9D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.369171 4 C s 223 5.297007 9 C s 194 -4.489127 8 C s 252 -3.990560 10 C s 93 3.815553 4 C s 89 -3.343406 4 C s 281 -3.316672 11 C s 43 -3.172108 2 N s 114 -2.895064 4 C dyy 116 -2.415729 4 C dzz Vector 536 Occ=0.000000D+00 E= 3.667874D+01 MO Center= -9.8D-02, -8.4D-02, -1.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.431755 5 C s 252 -5.398561 10 C s 223 4.329604 9 C s 122 4.207357 5 C s 248 -3.931624 10 C s 281 3.859422 11 C s 194 -3.343141 8 C s 118 -3.309326 5 C s 165 -3.297149 7 C s 97 -3.210706 4 C s Vector 537 Occ=0.000000D+00 E= 3.684003D+01 MO Center= -2.7D-01, -6.0D-02, -1.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.411856 5 C s 97 4.101099 4 C s 194 3.979234 8 C s 165 -3.442249 7 C s 223 -3.348272 9 C s 281 -3.087829 11 C s 93 3.059950 4 C s 190 3.065781 8 C s 219 -2.733940 9 C s 43 -2.519758 2 N s Vector 538 Occ=0.000000D+00 E= 5.106667D+01 MO Center= 1.4D-01, -1.3D+00, 5.5D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.395299 2 N s 310 -4.855815 12 N s 35 4.058116 2 N s 31 -3.386761 2 N s 306 -3.154679 12 N s 302 2.608608 12 N s 426 -2.520828 16 N s 58 -2.121158 2 N dzz 56 -2.091205 2 N dyy 53 -2.064201 2 N dxx Vector 539 Occ=0.000000D+00 E= 5.112496D+01 MO Center= 7.1D-01, 6.3D-01, 4.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.206685 12 N s 426 -5.673839 16 N s 306 3.853195 12 N s 422 -3.338230 16 N s 302 -3.222864 12 N s 418 2.873004 16 N s 39 2.440147 2 N s 329 -2.026321 12 N dzz 324 -2.013756 12 N dxx 327 -1.966533 12 N dyy Vector 540 Occ=0.000000D+00 E= 5.138545D+01 MO Center= -7.2D-01, 1.4D-01, -3.5D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.913921 16 N s 39 5.876732 2 N s 422 3.655022 16 N s 310 3.332579 12 N s 418 -3.188438 16 N s 35 3.088155 2 N s 31 -2.685339 2 N s 306 2.156960 12 N s 440 -2.116554 16 N dxx 445 -2.122547 16 N dzz Vector 541 Occ=0.000000D+00 E= 6.769312D+01 MO Center= 1.9D+00, -1.0D+00, 6.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.682056 12 N s 43 -5.081298 2 N s 368 4.540791 14 O s 343 -4.364156 13 O s 339 4.192731 13 O s 372 -3.862231 14 O s 257 -3.463643 10 C px 364 3.179342 14 O s 335 2.952644 13 O s 10 -2.910783 1 O s Vector 542 Occ=0.000000D+00 E= 6.781299D+01 MO Center= -2.4D-01, -1.8D-02, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.545181 2 N s 430 -5.063513 16 N s 314 4.902224 12 N s 68 3.482995 3 O s 459 3.291771 17 O s 455 -3.258436 17 O s 14 -3.210679 1 O s 10 2.998289 1 O s 72 -2.811492 3 O s 343 -2.574959 13 O s Vector 543 Occ=0.000000D+00 E= 6.786885D+01 MO Center= -8.9D-01, 5.1D-01, 5.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.572402 16 N s 43 6.109665 2 N s 455 4.251061 17 O s 459 -4.230852 17 O s 14 -3.561612 1 O s 10 3.503458 1 O s 484 3.346530 18 O s 488 -3.227054 18 O s 451 2.892307 17 O s 68 2.611634 3 O s Vector 544 Occ=0.000000D+00 E= 6.820939D+01 MO Center= -3.2D-01, 2.1D+00, 3.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -6.570887 18 O s 397 6.466308 15 O s 484 5.326433 18 O s 430 4.967974 16 N s 223 4.163124 9 C s 393 3.765240 15 O s 389 -3.318252 15 O s 480 3.192616 18 O s 431 -3.107286 16 N px 194 -2.833105 8 C s Vector 545 Occ=0.000000D+00 E= 6.842188D+01 MO Center= 2.9D+00, -2.5D-01, 9.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 8.206668 13 O s 372 -8.005550 14 O s 316 -6.568264 12 N py 339 -5.921990 13 O s 368 5.869868 14 O s 335 -3.489697 13 O s 364 3.415546 14 O s 331 3.009285 13 O s 360 -2.954929 14 O s 14 -2.565384 1 O s Vector 546 Occ=0.000000D+00 E= 6.854584D+01 MO Center= -1.1D+00, -2.8D+00, -4.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.832350 1 O s 72 -8.805029 3 O s 44 -6.293002 2 N px 68 6.264560 3 O s 10 -6.120643 1 O s 64 3.445897 3 O s 45 3.406881 2 N py 6 -3.379954 1 O s 60 -3.016471 3 O s 2 2.957473 1 O s Vector 547 Occ=0.000000D+00 E= 6.877870D+01 MO Center= -1.0D+00, 2.6D+00, 2.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.288614 17 O s 488 -7.020546 18 O s 455 -6.671991 17 O s 484 5.053575 18 O s 431 -4.671378 16 N px 397 -4.356016 15 O s 432 -4.222517 16 N py 451 -3.422045 17 O s 447 3.059715 17 O s 433 -3.039673 16 N pz center of mass -------------- x = 0.05364550 y = 0.00824475 z = 0.04278765 moments of inertia (a.u.) ------------------ 4086.736375359073 6.741207483433 -1064.975253265915 6.741207483433 3647.619416584197 -350.731730568615 -1064.975253265915 -350.731730568615 6378.136026776903 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 -0.300214 -1.366924 -1.366924 2.433634 1 0 1 0 0.295683 -0.575470 -0.575470 1.446623 1 0 0 1 -0.564061 0.401145 0.401145 -1.366352 2 2 0 0 -106.454486 -807.578777 -807.578777 1508.703069 2 1 1 0 0.690011 2.934493 2.934493 -5.178976 2 1 0 1 -10.134157 -282.001922 -282.001922 553.869687 2 0 2 0 -107.532703 -919.448919 -919.448919 1731.365135 2 0 1 1 -2.466616 -90.257127 -90.257127 178.047638 2 0 0 2 -75.949678 -227.430106 -227.430106 378.910533 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.925800 -6.967265 -0.325131 -0.001025 -0.001403 -0.000736 2 N -2.103792 -5.010716 -0.863176 0.001240 0.001216 -0.001117 3 O -4.280241 -5.060478 -1.744411 0.001326 -0.000578 0.000754 4 C -0.977937 -2.592674 -0.483541 0.000076 -0.001639 0.000836 5 C -2.389280 -0.289773 -1.389031 0.000863 -0.000428 0.000099 6 H -4.365288 -0.435202 -0.825830 -0.000752 0.000270 0.000252 7 C -2.341008 -0.071756 -4.312258 -0.000285 -0.000039 -0.000810 8 C -1.290816 2.041597 -0.137380 -0.000357 0.000376 0.002104 9 C 1.210366 2.153321 0.798630 0.000572 -0.001063 -0.000630 10 C 2.609330 -0.140816 0.940470 0.001479 -0.000154 -0.001709 11 C 1.369399 -2.463552 0.531517 -0.001317 0.001031 0.000931 12 N 5.165241 -0.218811 1.783065 -0.002576 -0.000260 -0.000591 13 O 6.477945 1.712253 1.640885 0.001349 0.002150 -0.000562 14 O 6.004271 -2.269314 2.584730 0.000178 -0.001865 0.001003 15 O 2.161387 4.278775 1.676594 -0.000334 -0.000276 -0.000319 16 N -2.806181 4.164631 -0.072921 -0.000003 0.000606 -0.001187 17 O -1.974962 6.240321 0.893863 -0.001277 -0.000392 0.000288 18 O -4.986784 4.091732 -0.937917 0.000741 0.001210 0.000545 19 H -3.225371 -1.726836 -5.155619 0.000139 -0.000340 0.000019 20 H -0.402434 0.066465 -4.999170 -0.000254 0.000069 -0.000510 21 H -3.372967 1.606224 -4.906574 0.000203 0.000298 -0.000041 22 H 2.345178 -4.173828 1.046533 -0.000373 0.000376 0.000877 23 H 0.720782 5.537800 1.546177 0.000387 0.000834 0.000505 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.10 | 186.42 | ---------------------------------------- | WALL | 0.10 | 186.68 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 9 -961.31291920 -3.0D-04 0.00257 0.00057 0.02707 0.14087 15500.7 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.24162 0.00049 2 Stretch 2 3 1.24283 -0.00150 3 Stretch 2 4 1.42570 0.00020 4 Stretch 4 5 1.50747 0.00134 5 Stretch 4 11 1.35505 -0.00085 6 Stretch 5 6 1.09002 0.00077 7 Stretch 5 7 1.55141 0.00133 8 Stretch 5 8 1.51612 0.00133 9 Stretch 7 19 1.08870 0.00021 10 Stretch 7 20 1.09080 -0.00007 11 Stretch 7 21 1.08884 0.00015 12 Stretch 8 9 1.41445 0.00019 13 Stretch 8 16 1.38071 0.00146 14 Stretch 9 10 1.42390 -0.00015 15 Stretch 9 15 1.31688 0.00056 16 Stretch 10 11 1.41001 -0.00024 17 Stretch 10 12 1.42473 -0.00104 18 Stretch 11 22 1.07703 -0.00027 19 Stretch 12 13 1.23791 0.00257 20 Stretch 12 14 1.24679 0.00203 21 Stretch 15 23 1.01479 0.00022 22 Stretch 16 17 1.28907 -0.00066 23 Stretch 16 18 1.24200 -0.00093 24 Bend 1 2 3 122.25100 -0.00100 25 Bend 1 2 4 120.41743 0.00123 26 Bend 2 4 5 118.27619 0.00028 27 Bend 2 4 11 118.95906 0.00014 28 Bend 3 2 4 117.33155 -0.00023 29 Bend 4 5 6 109.34674 0.00008 30 Bend 4 5 7 111.64747 0.00010 31 Bend 4 5 8 109.20842 -0.00017 32 Bend 4 11 10 122.09837 0.00064 33 Bend 4 11 22 119.82955 -0.00022 34 Bend 5 4 11 122.64245 -0.00044 35 Bend 5 7 19 109.98872 -0.00015 36 Bend 5 7 20 110.65517 0.00043 37 Bend 5 7 21 109.90028 -0.00003 38 Bend 5 8 9 123.07677 -0.00091 39 Bend 5 8 16 116.75871 0.00075 40 Bend 6 5 7 107.07786 -0.00016 41 Bend 6 5 8 107.80624 0.00004 42 Bend 7 5 8 111.64004 0.00011 43 Bend 8 9 10 117.99070 0.00021 44 Bend 8 9 15 121.12129 0.00029 45 Bend 8 16 17 120.32859 0.00026 46 Bend 8 16 18 120.34615 0.00061 47 Bend 9 8 16 120.05339 0.00015 48 Bend 9 10 11 119.55075 0.00054 49 Bend 9 10 12 122.32765 -0.00021 50 Bend 9 15 23 104.45765 0.00103 51 Bend 10 9 15 120.72450 -0.00051 52 Bend 10 11 22 118.07181 -0.00042 53 Bend 10 12 13 119.32590 -0.00001 54 Bend 10 12 14 118.01876 -0.00029 55 Bend 11 10 12 117.68070 -0.00036 56 Bend 13 12 14 122.63344 0.00030 57 Bend 17 16 18 119.32482 -0.00088 58 Bend 19 7 20 108.75983 -0.00016 59 Bend 19 7 21 108.78747 0.00012 60 Bend 20 7 21 108.70730 -0.00022 61 Torsion 1 2 4 5 174.44360 -0.00028 62 Torsion 1 2 4 11 -1.64350 -0.00008 63 Torsion 2 4 5 6 45.47720 0.00029 64 Torsion 2 4 5 7 -72.83109 0.00038 65 Torsion 2 4 5 8 163.22207 0.00029 66 Torsion 2 4 11 10 179.42706 -0.00061 67 Torsion 2 4 11 22 -0.38021 -0.00038 68 Torsion 3 2 4 5 -5.50100 -0.00020 69 Torsion 3 2 4 11 178.41190 -0.00000 70 Torsion 4 5 7 19 60.26962 0.00002 71 Torsion 4 5 7 20 -59.91907 0.00004 72 Torsion 4 5 7 21 -179.98520 0.00006 73 Torsion 4 5 8 9 24.38902 0.00012 74 Torsion 4 5 8 16 -159.44894 -0.00003 75 Torsion 4 11 10 9 13.50249 0.00052 76 Torsion 4 11 10 12 -173.93803 0.00027 77 Torsion 5 4 11 10 3.51972 -0.00043 78 Torsion 5 4 11 22 -176.28755 -0.00020 79 Torsion 5 8 9 10 -10.48953 -0.00028 80 Torsion 5 8 9 15 174.12577 -0.00012 81 Torsion 5 8 16 17 -177.96778 -0.00036 82 Torsion 5 8 16 18 2.27674 0.00004 83 Torsion 6 5 4 11 -138.58889 0.00011 84 Torsion 6 5 7 19 -59.38651 -0.00003 85 Torsion 6 5 7 20 -179.57520 -0.00001 86 Torsion 6 5 7 21 60.35867 0.00001 87 Torsion 6 5 8 9 143.09840 0.00014 88 Torsion 6 5 8 16 -40.73956 -0.00001 89 Torsion 7 5 4 11 103.10282 0.00020 90 Torsion 7 5 8 9 -99.56219 0.00003 91 Torsion 7 5 8 16 76.59985 -0.00012 92 Torsion 8 5 4 11 -20.84401 0.00011 93 Torsion 8 5 7 19 -177.16444 -0.00004 94 Torsion 8 5 7 20 62.64687 -0.00002 95 Torsion 8 5 7 21 -57.41926 -0.00000 96 Torsion 8 9 10 11 -9.73479 -0.00003 97 Torsion 8 9 10 12 178.06492 0.00024 98 Torsion 8 9 15 23 2.17456 0.00001 99 Torsion 9 8 16 17 -1.68310 -0.00055 100 Torsion 9 8 16 18 178.56142 -0.00015 101 Torsion 9 10 11 22 -166.68700 0.00029 102 Torsion 9 10 12 13 -23.19438 -0.00029 103 Torsion 9 10 12 14 158.46265 -0.00033 104 Torsion 10 9 8 16 173.46990 -0.00014 105 Torsion 10 9 15 23 -173.08428 0.00013 106 Torsion 11 10 9 15 165.66906 -0.00015 107 Torsion 11 10 12 13 164.46683 -0.00009 108 Torsion 11 10 12 14 -13.87615 -0.00013 109 Torsion 12 10 9 15 -6.53123 0.00012 110 Torsion 12 10 11 22 5.87248 0.00004 111 Torsion 15 9 8 16 -1.91481 0.00002 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.90204E-07 Largest S eigenvalue : 5.74087E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.90D-07 1.02D-06 1.25D-06 1.83D-06 3.92D-06 5.74D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 15511.6 Time prior to 1st pass: 15511.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.3107687109 -2.23D+03 3.07D-04 1.74D-02 15603.0 d= 0,ls=0.0,diis 2 -961.3130771929 -2.31D-03 4.91D-05 2.61D-04 15695.6 d= 0,ls=0.0,diis 3 -961.3130873320 -1.01D-05 3.19D-05 2.99D-04 15788.0 d= 0,ls=0.0,diis 4 -961.3131032349 -1.59D-05 1.54D-05 1.42D-04 15878.9 d= 0,ls=0.0,diis 5 -961.3131163707 -1.31D-05 4.83D-06 1.29D-05 15969.3 d= 0,ls=0.0,diis 6 -961.3131175263 -1.16D-06 2.08D-06 9.24D-07 16059.4 d= 0,ls=0.0,diis 7 -961.3131176076 -8.12D-08 8.27D-07 3.17D-07 16148.6 Total DFT energy = -961.313117607568 One electron energy = -3851.130315543768 Coulomb energy = 1742.565329730212 Exchange-Corr. energy = -121.235150312168 Nuclear repulsion energy = 1268.487018518156 Numeric. integr. density = 125.999985029411 Total iterative time = 636.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.906090D+01 MO Center= 1.1D+00, 2.3D+00, 8.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552721 15 O s 389 0.463110 15 O s 397 0.047965 15 O s 223 0.029233 9 C s Vector 2 Occ=2.000000D+00 E=-1.904034D+01 MO Center= -2.3D+00, -2.7D+00, -9.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552702 3 O s 60 0.463232 3 O s 72 -0.058763 3 O s 68 0.045698 3 O s 43 0.038668 2 N s 44 -0.030365 2 N px Vector 3 Occ=2.000000D+00 E=-1.903935D+01 MO Center= -1.0D+00, 3.3D+00, 4.6D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552717 17 O s 447 0.463195 17 O s 459 -0.060784 17 O s 455 0.047746 17 O s 430 0.045286 16 N s Vector 4 Occ=2.000000D+00 E=-1.903720D+01 MO Center= -4.9D-01, -3.7D+00, -1.6D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552702 1 O s 2 0.463235 1 O s 14 -0.060517 1 O s 10 0.045883 1 O s 43 0.044542 2 N s Vector 5 Occ=2.000000D+00 E=-1.903662D+01 MO Center= -2.6D+00, 2.2D+00, -5.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552707 18 O s 476 0.463215 18 O s 488 -0.059844 18 O s 484 0.046805 18 O s 430 0.043659 16 N s 431 -0.028500 16 N px Vector 6 Occ=2.000000D+00 E=-1.903547D+01 MO Center= 3.4D+00, 9.1D-01, 9.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552693 13 O s 331 0.463251 13 O s 343 -0.058084 13 O s 339 0.044605 13 O s 314 0.040487 12 N s 316 0.030835 12 N py Vector 7 Occ=2.000000D+00 E=-1.903335D+01 MO Center= 3.2D+00, -1.2D+00, 1.3D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552696 14 O s 360 0.463251 14 O s 372 -0.055213 14 O s 368 0.044620 14 O s 314 0.040284 12 N s 316 -0.028044 12 N py Vector 8 Occ=2.000000D+00 E=-1.443387D+01 MO Center= -1.1D+00, -2.6D+00, -4.5D-01, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559268 2 N s 31 0.457650 2 N s 39 0.054203 2 N s Vector 9 Occ=2.000000D+00 E=-1.443364D+01 MO Center= 2.7D+00, -1.2D-01, 9.4D-01, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559270 12 N s 302 0.457656 12 N s 310 0.051440 12 N s Vector 10 Occ=2.000000D+00 E=-1.442910D+01 MO Center= -1.5D+00, 2.2D+00, -4.2D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559285 16 N s 418 0.457627 16 N s 426 0.054945 16 N s Vector 11 Occ=2.000000D+00 E=-1.018296D+01 MO Center= 6.4D-01, 1.1D+00, 4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565313 9 C s 215 0.452714 9 C s 219 0.038109 9 C s 223 0.035879 9 C s Vector 12 Occ=2.000000D+00 E=-1.012282D+01 MO Center= 1.4D+00, -7.4D-02, 5.0D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.565150 10 C s 244 0.452373 10 C s 252 0.059175 10 C s 248 0.033906 10 C s 314 -0.029824 12 N s Vector 13 Occ=2.000000D+00 E=-1.012212D+01 MO Center= -6.8D-01, 1.1D+00, -7.3D-02, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565205 8 C s 186 0.452419 8 C s 194 0.059874 8 C s 190 0.031236 8 C s Vector 14 Occ=2.000000D+00 E=-1.011978D+01 MO Center= -5.2D-01, -1.4D+00, -2.6D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565051 4 C s 89 0.452306 4 C s 97 0.063890 4 C s 43 -0.032568 2 N s 93 0.031403 4 C s Vector 15 Occ=2.000000D+00 E=-1.010487D+01 MO Center= 7.3D-01, -1.3D+00, 2.7D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564829 11 C s 273 0.452357 11 C s 277 0.041004 11 C s 281 0.033523 11 C s Vector 16 Occ=2.000000D+00 E=-1.010437D+01 MO Center= -1.3D+00, -1.5D-01, -7.3D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565229 5 C s 118 0.452447 5 C s 126 0.041118 5 C s 122 0.036121 5 C s 165 -0.025282 7 C s Vector 17 Occ=2.000000D+00 E=-1.006723D+01 MO Center= -1.2D+00, -3.7D-02, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565201 7 C s 157 0.452931 7 C s 165 0.065118 7 C s 161 0.030838 7 C s 169 0.028693 7 C s Vector 18 Occ=2.000000D+00 E=-1.102795D+00 MO Center= -1.2D+00, -2.9D+00, -4.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.391301 2 N s 64 0.263013 3 O s 6 0.260703 1 O s 10 0.157291 1 O s 39 0.156141 2 N s 68 0.154562 3 O s 31 -0.139131 2 N s 43 0.102689 2 N s 30 -0.092076 2 N s 60 -0.090314 3 O s Vector 19 Occ=2.000000D+00 E=-1.101686D+00 MO Center= 2.9D+00, -1.3D-01, 1.0D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.390167 12 N s 335 0.267243 13 O s 364 0.254472 14 O s 310 0.164636 12 N s 339 0.155099 13 O s 368 0.150978 14 O s 302 -0.139212 12 N s 314 0.101702 12 N s 301 -0.092149 12 N s 331 -0.091646 13 O s Vector 20 Occ=2.000000D+00 E=-1.093886D+00 MO Center= -1.6D+00, 2.4D+00, -4.9D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.387940 16 N s 480 0.275562 18 O s 451 0.243292 17 O s 484 0.171243 18 O s 426 0.165696 16 N s 455 0.141003 17 O s 418 -0.137907 16 N s 430 0.115212 16 N s 476 -0.095140 18 O s 417 -0.091141 16 N s Vector 21 Occ=2.000000D+00 E=-9.855780D-01 MO Center= 7.7D-01, 2.1D+00, 7.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.477217 15 O s 397 0.332979 15 O s 389 -0.162594 15 O s 219 0.160188 9 C s 223 0.148782 9 C s 388 -0.105304 15 O s 480 -0.101489 18 O s 225 -0.092981 9 C py 252 -0.090681 10 C s 484 -0.076685 18 O s Vector 22 Occ=2.000000D+00 E=-9.274841D-01 MO Center= -1.3D+00, -3.0D+00, -4.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.356556 1 O s 64 -0.355683 3 O s 10 0.269048 1 O s 68 -0.268004 3 O s 36 0.167838 2 N px 2 -0.122219 1 O s 60 0.121758 3 O s 32 0.117022 2 N px 37 -0.095974 2 N py 1 -0.079145 1 O s Vector 23 Occ=2.000000D+00 E=-9.248182D-01 MO Center= 3.0D+00, -1.3D-01, 1.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 364 -0.356819 14 O s 335 0.351580 13 O s 368 -0.260148 14 O s 339 0.253403 13 O s 308 0.200750 12 N py 304 0.140520 12 N py 360 0.121884 14 O s 331 -0.119856 13 O s 359 0.078933 14 O s 330 -0.077642 13 O s Vector 24 Occ=2.000000D+00 E=-9.145915D-01 MO Center= -1.4D+00, 2.5D+00, 8.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.377771 17 O s 480 -0.321078 18 O s 455 0.284962 17 O s 484 -0.248542 18 O s 423 0.138825 16 N px 447 -0.128771 17 O s 393 -0.117245 15 O s 476 0.110024 18 O s 424 0.100354 16 N py 419 0.096174 16 N px Vector 25 Occ=2.000000D+00 E=-7.903963D-01 MO Center= -3.1D-02, -2.0D-01, -1.6D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.221264 4 C s 248 0.200504 10 C s 277 0.199884 11 C s 190 0.192879 8 C s 122 0.172363 5 C s 219 0.134518 9 C s 393 -0.103094 15 O s 89 -0.081437 4 C s 397 -0.078440 15 O s 252 0.077689 10 C s Vector 26 Occ=2.000000D+00 E=-7.339170D-01 MO Center= -1.5D-01, 7.2D-01, 9.8D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.262688 8 C s 248 -0.200151 10 C s 430 -0.172783 16 N s 277 -0.160193 11 C s 422 0.141794 16 N s 480 -0.137503 18 O s 451 -0.135427 17 O s 424 -0.125319 16 N py 484 -0.118132 18 O s 194 0.114720 8 C s Vector 27 Occ=2.000000D+00 E=-7.215380D-01 MO Center= 1.3D-01, -7.3D-01, 2.0D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.256207 4 C s 248 -0.208227 10 C s 43 -0.155173 2 N s 219 -0.147561 9 C s 37 0.125679 2 N py 314 0.122535 12 N s 35 0.120606 2 N s 64 -0.120074 3 O s 252 -0.120274 10 C s 6 -0.111129 1 O s Vector 28 Occ=2.000000D+00 E=-6.517875D-01 MO Center= -1.0D+00, -1.1D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.293305 7 C s 122 0.243714 5 C s 422 -0.136796 16 N s 169 0.120128 7 C s 43 0.117264 2 N s 430 0.117106 16 N s 35 -0.112925 2 N s 451 0.110316 17 O s 157 -0.106865 7 C s 6 0.098308 1 O s Vector 29 Occ=2.000000D+00 E=-6.200432D-01 MO Center= 8.1D-01, -1.5D-01, 3.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.222244 12 N s 219 -0.171599 9 C s 307 -0.148596 12 N px 277 -0.146224 11 C s 335 -0.146379 13 O s 364 -0.145582 14 O s 249 0.143924 10 C px 35 0.133846 2 N s 368 -0.133280 14 O s 339 -0.130484 13 O s Vector 30 Occ=2.000000D+00 E=-5.969195D-01 MO Center= 2.1D-01, -2.3D-01, 1.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.281288 9 C s 277 -0.282694 11 C s 35 0.167389 2 N s 250 0.125756 10 C py 64 -0.123099 3 O s 393 -0.116576 15 O s 68 -0.112213 3 O s 273 0.102356 11 C s 223 0.101067 9 C s 215 -0.095095 9 C s Vector 31 Occ=2.000000D+00 E=-5.513843D-01 MO Center= -7.6D-01, 1.3D-01, -1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.306505 7 C s 122 -0.207962 5 C s 422 0.115144 16 N s 157 -0.107795 7 C s 165 0.101763 7 C s 306 -0.098741 12 N s 219 0.096045 9 C s 126 -0.093706 5 C s 455 -0.093184 17 O s 125 -0.092625 5 C pz Vector 32 Occ=2.000000D+00 E=-5.106169D-01 MO Center= -3.2D-01, 1.4D+00, 1.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.201472 16 N s 480 -0.170846 18 O s 484 -0.167516 18 O s 395 -0.149771 15 O py 220 0.147140 9 C px 190 -0.146198 8 C s 194 -0.128688 8 C s 455 -0.125017 17 O s 426 0.123188 16 N s 122 0.115284 5 C s Vector 33 Occ=2.000000D+00 E=-4.787924D-01 MO Center= 7.2D-01, -5.7D-01, 2.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.220882 12 N s 339 -0.183997 13 O s 35 -0.181384 2 N s 248 -0.178980 10 C s 335 -0.173958 13 O s 68 0.169543 3 O s 368 -0.158333 14 O s 64 0.157451 3 O s 364 -0.149397 14 O s 93 0.141272 4 C s Vector 34 Occ=2.000000D+00 E=-4.522133D-01 MO Center= -2.8D-01, -2.6D-01, 7.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.158036 3 O s 64 0.136851 3 O s 455 0.136760 17 O s 451 0.136026 17 O s 169 -0.129203 7 C s 10 0.127294 1 O s 484 0.125928 18 O s 35 -0.124729 2 N s 368 0.124738 14 O s 422 -0.119280 16 N s Vector 35 Occ=2.000000D+00 E=-4.412173D-01 MO Center= -7.1D-02, -3.0D-01, 1.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.181785 1 O s 395 0.179260 15 O py 6 0.167866 1 O s 37 0.126313 2 N py 399 0.125796 15 O py 451 -0.124336 17 O s 277 -0.123477 11 C s 391 0.123397 15 O py 455 -0.113562 17 O s 35 -0.104163 2 N s Vector 36 Occ=2.000000D+00 E=-4.346642D-01 MO Center= 7.6D-01, 7.0D-01, 4.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.136985 16 N s 221 0.135836 9 C py 339 0.133048 13 O s 424 0.132157 16 N py 335 0.118948 13 O s 250 -0.117544 10 C py 455 -0.116439 17 O s 309 -0.114419 12 N pz 278 0.104333 11 C px 220 -0.102995 9 C px Vector 37 Occ=2.000000D+00 E=-4.209023D-01 MO Center= -3.5D-01, -4.6D-02, 1.1D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.246276 7 C s 425 -0.184141 16 N pz 130 -0.154536 5 C s 38 -0.143759 2 N pz 126 0.132290 5 C s 43 0.130977 2 N s 133 0.128675 5 C pz 430 0.121913 16 N s 421 -0.120827 16 N pz 309 -0.118600 12 N pz Vector 38 Occ=2.000000D+00 E=-4.171189D-01 MO Center= -1.2D+00, -1.0D+00, -3.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.254677 2 N pz 34 0.167196 2 N pz 42 0.161927 2 N pz 425 -0.143154 16 N pz 9 0.129159 1 O pz 67 0.109000 3 O pz 13 0.096736 1 O pz 421 -0.093951 16 N pz 429 -0.092110 16 N pz 65 -0.091218 3 O px Vector 39 Occ=2.000000D+00 E=-4.132474D-01 MO Center= 1.7D+00, -2.6D-01, 6.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.205232 12 N px 309 -0.145496 12 N pz 303 0.135855 12 N px 368 -0.125659 14 O s 367 -0.122294 14 O pz 337 -0.111601 13 O py 313 -0.109388 12 N pz 364 -0.109210 14 O s 305 -0.095288 12 N pz 314 0.088517 12 N s Vector 40 Occ=2.000000D+00 E=-4.101277D-01 MO Center= 9.2D-01, 1.1D-01, 4.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 0.224879 12 N pz 425 -0.160194 16 N pz 305 0.147713 12 N pz 313 0.137477 12 N pz 368 -0.125032 14 O s 338 0.117349 13 O pz 366 0.106660 14 O py 429 -0.106591 16 N pz 364 -0.105622 14 O s 421 -0.105158 16 N pz Vector 41 Occ=2.000000D+00 E=-4.051981D-01 MO Center= -1.3D+00, -3.0D-01, -3.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 -0.178389 18 O s 423 -0.172950 16 N px 36 0.166913 2 N px 68 0.153518 3 O s 480 -0.150004 18 O s 64 0.126007 3 O s 481 0.115893 18 O px 419 -0.114349 16 N px 93 -0.110373 4 C s 32 0.109738 2 N px Vector 42 Occ=2.000000D+00 E=-3.932633D-01 MO Center= -1.4D+00, -2.7D-01, -3.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 -0.173658 18 O s 10 0.172182 1 O s 68 -0.159549 3 O s 423 -0.156996 16 N px 36 -0.153204 2 N px 8 -0.140410 1 O py 169 0.140180 7 C s 455 0.135680 17 O s 481 0.134754 18 O px 65 0.132187 3 O px Vector 43 Occ=2.000000D+00 E=-3.909922D-01 MO Center= 2.2D+00, -1.8D-01, 7.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -0.239402 13 O s 308 0.223228 12 N py 335 -0.188079 13 O s 368 0.182072 14 O s 337 -0.155554 13 O py 304 0.145342 12 N py 316 -0.141211 12 N py 336 -0.140989 13 O px 364 0.136165 14 O s 366 -0.122382 14 O py Vector 44 Occ=2.000000D+00 E=-3.714220D-01 MO Center= -5.4D-01, 6.8D-01, -1.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.147647 15 O px 397 0.136081 15 O s 481 -0.134403 18 O px 124 0.127361 5 C py 484 0.125824 18 O s 430 0.123003 16 N s 393 0.122217 15 O s 398 0.113574 15 O px 190 0.106548 8 C s 390 0.103497 15 O px Vector 45 Occ=2.000000D+00 E=-3.451373D-01 MO Center= -2.8D-01, -2.9D-01, -5.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 0.140804 7 C px 123 0.137861 5 C px 250 -0.124466 10 C py 278 0.123165 11 C px 147 -0.103048 6 H s 158 0.101173 7 C px 279 0.099650 11 C py 515 0.098094 20 H s 119 0.096957 5 C px 274 0.090301 11 C px Vector 46 Occ=2.000000D+00 E=-3.279559D-01 MO Center= 1.3D-01, 3.8D-01, -1.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.135250 15 O pz 222 0.131750 9 C pz 279 0.127414 11 C py 400 0.119724 15 O pz 125 0.116433 5 C pz 250 -0.116520 10 C py 164 -0.107842 7 C pz 395 -0.100432 15 O py 169 -0.098160 7 C s 525 0.095720 21 H s Vector 47 Occ=2.000000D+00 E=-3.200450D-01 MO Center= 1.9D-01, 4.3D-01, -1.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.204884 15 O pz 400 0.171765 15 O pz 392 0.140381 15 O pz 163 -0.127025 7 C py 279 -0.127081 11 C py 221 -0.104179 9 C py 525 -0.103702 21 H s 535 0.100310 22 H s 222 0.099677 9 C pz 159 -0.091411 7 C py Vector 48 Occ=2.000000D+00 E=-3.125777D-01 MO Center= -7.5D-02, 9.8D-01, -5.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.216169 15 O px 398 0.172135 15 O px 390 0.149651 15 O px 505 0.142537 19 H s 397 0.138253 15 O s 164 -0.124367 7 C pz 222 -0.120915 9 C pz 504 0.105964 19 H s 125 0.103708 5 C pz 393 0.102850 15 O s Vector 49 Occ=2.000000D+00 E=-2.890792D-01 MO Center= -4.7D-01, 2.6D-01, -8.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.206104 7 C s 125 0.190152 5 C pz 164 -0.163115 7 C pz 515 0.150551 20 H s 430 -0.139478 16 N s 396 -0.135129 15 O pz 121 0.126790 5 C pz 162 0.125030 7 C px 130 0.119417 5 C s 168 -0.118821 7 C pz Vector 50 Occ=2.000000D+00 E=-2.707995D-01 MO Center= -8.5D-01, 5.6D-02, -1.2D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.191480 7 C py 525 0.164377 21 H s 124 -0.156497 5 C py 167 0.141027 7 C py 159 0.138398 7 C py 505 -0.132586 19 H s 128 -0.126071 5 C py 394 0.120229 15 O px 524 0.118683 21 H s 120 -0.105155 5 C py Vector 51 Occ=2.000000D+00 E=-2.563965D-01 MO Center= -8.1D-01, 1.8D-01, -9.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.193715 5 C px 162 -0.163111 7 C px 147 -0.148893 6 H s 127 0.146529 5 C px 515 -0.145042 20 H s 119 0.133062 5 C px 158 -0.117452 7 C px 166 -0.117053 7 C px 146 -0.113138 6 H s 514 -0.103887 20 H s Vector 52 Occ=2.000000D+00 E=-2.268458D-01 MO Center= 5.4D-01, -4.3D-01, 1.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.205937 11 C pz 251 0.169262 10 C pz 169 -0.148815 7 C s 284 0.147592 11 C pz 255 0.139657 10 C pz 276 0.135406 11 C pz 396 -0.130734 15 O pz 96 0.127688 4 C pz 400 -0.121733 15 O pz 247 0.110615 10 C pz Vector 53 Occ=2.000000D+00 E=-2.115207D-01 MO Center= -8.0D-02, 8.4D-01, 2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.212043 16 N s 452 -0.176344 17 O px 456 -0.165787 17 O px 336 0.154954 13 O px 169 0.152733 7 C s 453 0.150875 17 O py 482 0.149171 18 O py 340 0.138725 13 O px 486 0.139354 18 O py 457 0.137089 17 O py Vector 54 Occ=2.000000D+00 E=-2.019869D-01 MO Center= -1.3D+00, -1.2D+00, -3.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.255041 2 N s 66 -0.232545 3 O py 70 -0.219467 3 O py 8 -0.179779 1 O py 62 -0.163570 3 O py 12 -0.156281 1 O py 482 -0.148720 18 O py 430 -0.147591 16 N s 486 -0.138595 18 O py 103 0.137889 4 C py Vector 55 Occ=2.000000D+00 E=-2.005909D-01 MO Center= -1.6D+00, 1.9D+00, -5.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.270767 17 O pz 458 0.256174 17 O pz 483 -0.240984 18 O pz 487 -0.220733 18 O pz 450 0.186707 17 O pz 479 -0.166009 18 O pz 453 -0.110558 17 O py 133 -0.107247 5 C pz 457 -0.102575 17 O py 481 0.102613 18 O px Vector 56 Occ=2.000000D+00 E=-1.980549D-01 MO Center= -1.1D+00, -2.7D+00, -4.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.284274 1 O pz 67 -0.268358 3 O pz 13 0.260844 1 O pz 71 -0.248107 3 O pz 5 0.195778 1 O pz 63 -0.184560 3 O pz 65 0.122482 3 O px 69 0.111266 3 O px 43 0.104067 2 N s 7 -0.086676 1 O px Vector 57 Occ=2.000000D+00 E=-1.945330D-01 MO Center= 2.6D+00, -2.1D-01, 9.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 0.251428 12 N s 338 0.252330 13 O pz 365 0.232970 14 O px 342 0.230782 13 O pz 369 0.216657 14 O px 367 -0.197046 14 O pz 257 -0.194659 10 C px 371 -0.182191 14 O pz 334 0.174164 13 O pz 361 0.162795 14 O px Vector 58 Occ=2.000000D+00 E=-1.925203D-01 MO Center= 2.0D+00, 2.3D-01, 8.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 367 0.224169 14 O pz 371 0.205613 14 O pz 336 0.184895 13 O px 252 0.167815 10 C s 430 -0.165682 16 N s 340 0.161418 13 O px 365 0.156485 14 O px 363 0.155302 14 O pz 482 -0.150492 18 O py 369 0.145033 14 O px Vector 59 Occ=2.000000D+00 E=-1.826620D-01 MO Center= -6.8D-01, 1.8D+00, 1.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.285802 18 O py 486 0.271236 18 O py 452 0.224073 17 O px 456 0.207116 17 O px 478 0.198774 18 O py 488 -0.170744 18 O s 448 0.155654 17 O px 132 -0.148869 5 C py 431 -0.140549 16 N px 430 0.110178 16 N s Vector 60 Occ=2.000000D+00 E=-1.782546D-01 MO Center= -1.2D+00, -2.8D+00, -4.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.303187 3 O py 70 0.290119 3 O py 7 -0.266367 1 O px 11 -0.241610 1 O px 62 0.210659 3 O py 72 0.194545 3 O s 3 -0.186796 1 O px 44 0.183484 2 N px 14 -0.144367 1 O s 12 -0.124145 1 O py Vector 61 Occ=2.000000D+00 E=-1.696222D-01 MO Center= 2.2D+00, 5.3D-01, 8.4D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.217171 13 O px 340 0.211789 13 O px 337 -0.207258 13 O py 365 -0.196095 14 O px 369 -0.195313 14 O px 341 -0.178228 13 O py 366 -0.166538 14 O py 316 0.152886 12 N py 332 0.148860 13 O px 333 -0.146321 13 O py Vector 62 Occ=2.000000D+00 E=-1.573041D-01 MO Center= -2.8D-01, 6.9D-01, 1.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.197728 8 C pz 396 -0.187493 15 O pz 400 -0.182960 15 O pz 197 0.163820 8 C pz 201 0.139698 8 C pz 96 -0.130129 4 C pz 189 0.129729 8 C pz 392 -0.128442 15 O pz 222 0.121712 9 C pz 483 -0.119782 18 O pz Vector 63 Occ=2.000000D+00 E=-1.058121D-01 MO Center= 3.0D-02, -5.1D-02, 2.0D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 255 0.209026 10 C pz 251 0.205253 10 C pz 100 -0.172455 4 C pz 96 -0.171323 4 C pz 197 -0.165057 8 C pz 193 -0.157813 8 C pz 247 0.134642 10 C pz 259 0.113156 10 C pz 92 -0.112138 4 C pz 487 0.109005 18 O pz Vector 64 Occ=0.000000D+00 E= 8.645851D-03 MO Center= -5.2D-01, -1.0D+00, -9.5D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.238929 2 N pz 288 -0.230714 11 C pz 507 0.217477 19 H s 38 0.213149 2 N pz 43 0.208569 2 N s 284 -0.207755 11 C pz 71 -0.182589 3 O pz 280 -0.176249 11 C pz 131 -0.172451 5 C px 13 -0.168345 1 O pz Vector 65 Occ=0.000000D+00 E= 1.903267D-02 MO Center= 9.5D-01, 5.7D-01, 4.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 313 0.253112 12 N pz 309 0.222876 12 N pz 126 0.211783 5 C s 429 0.204506 16 N pz 149 -0.197036 6 H s 342 -0.186440 13 O pz 133 0.179558 5 C pz 425 0.180297 16 N pz 226 -0.177854 9 C pz 371 -0.177114 14 O pz Vector 66 Occ=0.000000D+00 E= 7.331053D-02 MO Center= 1.8D-01, -1.1D-01, -3.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.610740 7 C s 130 -1.102142 5 C s 133 0.803925 5 C pz 527 -0.763198 21 H s 507 -0.732270 19 H s 172 0.415002 7 C pz 259 -0.374495 10 C pz 165 0.371810 7 C s 200 0.335008 8 C py 103 -0.331535 4 C py Vector 67 Occ=0.000000D+00 E= 8.930532D-02 MO Center= -5.0D-01, 2.5D-02, -2.3D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.874539 7 C s 133 4.373846 5 C pz 130 -3.877899 5 C s 517 -2.402231 20 H s 102 1.924304 4 C px 199 1.895188 8 C px 172 1.837415 7 C pz 131 -1.791583 5 C px 430 1.636708 16 N s 43 1.498633 2 N s Vector 68 Occ=0.000000D+00 E= 1.075762D-01 MO Center= -5.3D-01, 9.6D-01, -1.5D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.442838 7 C s 130 -4.390455 5 C s 149 2.788299 6 H s 133 2.504637 5 C pz 314 -2.511019 12 N s 200 2.417269 8 C py 131 2.281212 5 C px 229 -2.174295 9 C py 547 2.053269 23 H s 172 1.802629 7 C pz Vector 69 Occ=0.000000D+00 E= 1.131505D-01 MO Center= 5.4D-01, -4.4D-01, 3.6D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.615508 22 H s 287 5.156007 11 C py 229 3.221643 9 C py 103 -3.205476 4 C py 43 -2.378018 2 N s 286 -2.357837 11 C px 547 -2.314082 23 H s 169 2.224229 7 C s 527 -2.160782 21 H s 132 2.120958 5 C py Vector 70 Occ=0.000000D+00 E= 1.143229D-01 MO Center= -1.5D+00, -5.8D-02, -1.3D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.527986 6 H s 131 3.216474 5 C px 517 -2.600528 20 H s 130 -2.064466 5 C s 430 1.964920 16 N s 537 -1.622488 22 H s 507 1.526143 19 H s 527 1.503600 21 H s 169 1.425779 7 C s 256 -1.400249 10 C s Vector 71 Occ=0.000000D+00 E= 1.287749D-01 MO Center= -4.6D-01, -3.7D-01, -7.0D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.277932 7 C s 430 1.254289 16 N s 130 -1.155052 5 C s 104 1.147164 4 C pz 314 0.893972 12 N s 199 0.855324 8 C px 286 0.718035 11 C px 288 -0.711118 11 C pz 517 -0.702431 20 H s 43 0.660360 2 N s Vector 72 Occ=0.000000D+00 E= 1.331924D-01 MO Center= -1.3D+00, 4.1D-01, -2.0D+00, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 5.180506 19 H s 527 -2.675756 21 H s 547 2.342065 23 H s 149 -2.238125 6 H s 169 -2.044434 7 C s 131 -2.026922 5 C px 517 -1.951798 20 H s 171 1.896462 7 C py 229 -1.528410 9 C py 200 -1.299091 8 C py Vector 73 Occ=0.000000D+00 E= 1.342206D-01 MO Center= -1.2D-01, -5.0D-01, -9.8D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.178547 22 H s 527 4.399263 21 H s 131 -4.309202 5 C px 517 -4.037192 20 H s 149 -3.281579 6 H s 287 2.706163 11 C py 170 2.363588 7 C px 286 -2.270530 11 C px 430 1.956408 16 N s 43 1.924091 2 N s Vector 74 Occ=0.000000D+00 E= 1.508540D-01 MO Center= 7.5D-01, -3.1D-01, 4.6D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 9.009649 10 C px 169 8.202610 7 C s 199 6.699569 8 C px 102 6.548256 4 C px 430 6.204664 16 N s 43 6.153047 2 N s 314 -5.784706 12 N s 130 -4.968229 5 C s 103 4.298638 4 C py 133 3.504086 5 C pz Vector 75 Occ=0.000000D+00 E= 1.561426D-01 MO Center= -8.2D-01, 3.2D-01, 7.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -7.609751 7 C s 130 7.454236 5 C s 430 -7.182930 16 N s 43 -6.735162 2 N s 102 -4.500153 4 C px 199 -4.187272 8 C px 133 -4.105326 5 C pz 256 3.653620 10 C s 101 3.424003 4 C s 198 3.147296 8 C s Vector 76 Occ=0.000000D+00 E= 1.618744D-01 MO Center= -4.9D-01, 5.8D-02, -2.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.300276 7 C s 133 12.448402 5 C pz 130 -11.192130 5 C s 172 8.046951 7 C pz 102 5.940152 4 C px 199 5.943399 8 C px 131 -5.664691 5 C px 149 -5.020665 6 H s 430 4.505347 16 N s 43 4.251437 2 N s Vector 77 Occ=0.000000D+00 E= 1.710367D-01 MO Center= -3.6D-01, -5.4D-02, -8.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 4.889802 5 C py 171 -3.555686 7 C py 314 -2.798958 12 N s 229 -2.383750 9 C py 527 2.262600 21 H s 257 2.200446 10 C px 14 1.999726 1 O s 102 1.924311 4 C px 45 1.903674 2 N py 432 1.846618 16 N py Vector 78 Occ=0.000000D+00 E= 1.728895D-01 MO Center= -6.2D-01, -5.3D-02, -2.4D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.650940 8 C py 103 6.807029 4 C py 430 -6.765775 16 N s 43 5.281365 2 N s 527 -4.508887 21 H s 132 -4.280386 5 C py 507 3.981177 19 H s 199 -3.715989 8 C px 537 3.627164 22 H s 171 3.326895 7 C py Vector 79 Occ=0.000000D+00 E= 1.864005D-01 MO Center= 1.1D-01, -3.0D-02, -3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.720558 7 C s 133 3.936763 5 C pz 229 -3.500123 9 C py 130 -2.902436 5 C s 200 2.885055 8 C py 259 -2.166148 10 C pz 537 -2.140811 22 H s 288 1.902409 11 C pz 507 -1.865145 19 H s 102 1.748957 4 C px Vector 80 Occ=0.000000D+00 E= 1.881351D-01 MO Center= 7.1D-01, -1.1D-02, 8.9D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.290981 7 C s 130 -7.576402 5 C s 133 5.458817 5 C pz 199 4.558414 8 C px 430 4.413039 16 N s 256 -3.669398 10 C s 102 3.494656 4 C px 101 -3.433554 4 C s 198 -3.400434 8 C s 285 -3.247182 11 C s Vector 81 Occ=0.000000D+00 E= 2.007389D-01 MO Center= 4.0D-01, 6.8D-01, 7.0D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.093061 12 N s 132 5.389591 5 C py 229 4.860370 9 C py 257 -4.748076 10 C px 287 3.811376 11 C py 343 -3.551938 13 O s 103 -3.455183 4 C py 228 3.326939 9 C px 537 3.024001 22 H s 199 -2.671705 8 C px Vector 82 Occ=0.000000D+00 E= 2.032476D-01 MO Center= 7.0D-02, -1.2D-01, 4.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.634337 2 N s 169 -6.081528 7 C s 103 3.651592 4 C py 230 3.007874 9 C pz 14 -2.958122 1 O s 287 -2.650255 11 C py 517 2.530878 20 H s 102 2.452319 4 C px 72 -2.418114 3 O s 132 2.280541 5 C py Vector 83 Occ=0.000000D+00 E= 2.075247D-01 MO Center= -5.5D-01, -1.4D-01, -4.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.165144 7 C s 132 -3.611160 5 C py 43 3.149821 2 N s 430 -2.934569 16 N s 527 -2.800207 21 H s 200 2.749317 8 C py 287 -2.634228 11 C py 259 -2.612692 10 C pz 14 -2.352303 1 O s 171 2.327909 7 C py Vector 84 Occ=0.000000D+00 E= 2.087583D-01 MO Center= -4.4D-02, -2.6D-01, -5.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.788714 7 C s 314 8.071246 12 N s 133 5.926317 5 C pz 257 -5.606840 10 C px 131 -4.553569 5 C px 130 -4.418449 5 C s 43 2.959975 2 N s 517 -2.883699 20 H s 228 2.585564 9 C px 372 -2.491500 14 O s Vector 85 Occ=0.000000D+00 E= 2.177413D-01 MO Center= -3.6D-03, -6.5D-01, -3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.373664 7 C s 130 -6.851576 5 C s 199 5.534344 8 C px 287 5.136588 11 C py 537 4.654301 22 H s 430 4.351183 16 N s 257 4.021064 10 C px 133 3.964909 5 C pz 149 3.695233 6 H s 517 -3.277398 20 H s Vector 86 Occ=0.000000D+00 E= 2.208214D-01 MO Center= -9.2D-01, -4.6D-01, -4.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 4.868153 5 C px 286 4.134665 11 C px 149 4.025479 6 H s 287 -3.991330 11 C py 430 -3.873205 16 N s 201 3.835417 8 C pz 132 -2.974747 5 C py 537 -2.890335 22 H s 459 2.832700 17 O s 104 2.765916 4 C pz Vector 87 Occ=0.000000D+00 E= 2.255443D-01 MO Center= -6.6D-01, 3.9D-01, -6.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.571291 7 C s 130 -11.023361 5 C s 172 5.620768 7 C pz 131 5.336147 5 C px 133 5.028001 5 C pz 198 -4.239311 8 C s 101 -3.905092 4 C s 201 3.816762 8 C pz 227 -3.697805 9 C s 102 3.592156 4 C px Vector 88 Occ=0.000000D+00 E= 2.286424D-01 MO Center= -9.4D-02, -5.3D-01, -4.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 6.131863 11 C py 537 6.083025 22 H s 43 -5.455501 2 N s 286 -5.296946 11 C px 131 -4.491456 5 C px 149 -4.166816 6 H s 103 -3.878547 4 C py 169 -3.341133 7 C s 257 3.121297 10 C px 104 -2.972354 4 C pz Vector 89 Occ=0.000000D+00 E= 2.352867D-01 MO Center= 1.2D-01, -4.6D-01, 2.8D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 9.305790 12 N s 169 -6.714067 7 C s 229 6.424650 9 C py 259 -6.048984 10 C pz 102 -5.279678 4 C px 257 -4.949243 10 C px 430 4.421718 16 N s 200 -4.091369 8 C py 372 -3.819446 14 O s 488 -3.548489 18 O s Vector 90 Occ=0.000000D+00 E= 2.434822D-01 MO Center= 5.7D-01, -4.4D-02, -2.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.411264 7 C s 200 8.422149 8 C py 133 6.973472 5 C pz 201 -5.690142 8 C pz 229 -4.847723 9 C py 130 -4.501114 5 C s 230 4.315292 9 C pz 430 -4.227837 16 N s 258 3.711446 10 C py 517 3.402421 20 H s Vector 91 Occ=0.000000D+00 E= 2.449106D-01 MO Center= -3.3D-01, 5.8D-01, -5.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.617941 7 C s 130 -5.449416 5 C s 314 5.377281 12 N s 430 -5.216475 16 N s 488 5.151635 18 O s 131 4.784928 5 C px 201 4.389351 8 C pz 517 4.257247 20 H s 507 -4.233044 19 H s 230 -4.136281 9 C pz Vector 92 Occ=0.000000D+00 E= 2.469588D-01 MO Center= 3.1D-01, 3.7D-01, -3.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.673346 2 N s 131 -5.879917 5 C px 314 5.452039 12 N s 430 5.151578 16 N s 102 4.688968 4 C px 170 4.337386 7 C px 517 -4.184397 20 H s 229 -3.837008 9 C py 103 3.810663 4 C py 507 3.682388 19 H s Vector 93 Occ=0.000000D+00 E= 2.517445D-01 MO Center= -8.4D-01, -3.0D-01, -1.2D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.754889 7 C s 527 7.055174 21 H s 130 -6.822567 5 C s 133 5.630846 5 C pz 14 -5.448216 1 O s 72 4.879692 3 O s 43 4.816772 2 N s 171 -4.816565 7 C py 44 4.648170 2 N px 104 4.635761 4 C pz Vector 94 Occ=0.000000D+00 E= 2.538457D-01 MO Center= 2.5D-01, 6.2D-01, -1.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 11.519398 16 N s 316 7.770706 12 N py 229 7.222165 9 C py 200 -6.782010 8 C py 343 -6.778567 13 O s 258 -6.738759 10 C py 287 6.001640 11 C py 459 -5.536159 17 O s 372 5.452459 14 O s 199 4.832030 8 C px Vector 95 Occ=0.000000D+00 E= 2.561116D-01 MO Center= -2.9D-01, -1.7D-01, 1.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.375943 7 C s 257 9.500040 10 C px 133 9.442709 5 C pz 199 7.923489 8 C px 288 5.565725 11 C pz 149 5.407158 6 H s 228 -5.362871 9 C px 130 -5.220582 5 C s 104 -5.140853 4 C pz 314 -5.159355 12 N s Vector 96 Occ=0.000000D+00 E= 2.611121D-01 MO Center= 5.9D-01, -5.1D-01, -2.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 9.776047 12 N s 169 -7.798465 7 C s 537 -5.789949 22 H s 287 -4.738334 11 C py 430 4.638276 16 N s 488 -4.647597 18 O s 228 -4.262578 9 C px 200 -4.232338 8 C py 199 4.086578 8 C px 431 -3.802357 16 N px Vector 97 Occ=0.000000D+00 E= 2.633430D-01 MO Center= -1.1D-01, 2.6D-01, -3.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.299515 10 C px 314 -10.371497 12 N s 228 -10.190196 9 C px 131 -9.869637 5 C px 169 -9.108545 7 C s 133 -7.592821 5 C pz 286 -6.884176 11 C px 459 6.240620 17 O s 102 5.980952 4 C px 199 5.627201 8 C px Vector 98 Occ=0.000000D+00 E= 2.721303D-01 MO Center= -4.8D-01, -5.8D-02, -4.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.951991 7 C s 130 -10.465465 5 C s 172 6.950335 7 C pz 103 -6.556753 4 C py 133 6.250673 5 C pz 287 4.942595 11 C py 314 -4.751838 12 N s 286 4.607563 11 C px 258 -4.163439 10 C py 200 -4.092680 8 C py Vector 99 Occ=0.000000D+00 E= 2.806810D-01 MO Center= -6.1D-01, 4.4D-01, -9.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 19.072085 16 N s 200 -11.548147 8 C py 199 8.732595 8 C px 103 -8.287678 4 C py 43 -7.678201 2 N s 169 6.222085 7 C s 459 -5.462894 17 O s 130 -4.557577 5 C s 132 4.276723 5 C py 14 3.912444 1 O s Vector 100 Occ=0.000000D+00 E= 2.840308D-01 MO Center= -4.0D-01, 7.4D-02, -6.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.433263 7 C s 316 -6.719821 12 N py 131 -5.893047 5 C px 132 -5.877161 5 C py 43 -5.599752 2 N s 343 5.440208 13 O s 200 5.076308 8 C py 149 -4.961592 6 H s 372 -4.471571 14 O s 507 4.449672 19 H s Vector 101 Occ=0.000000D+00 E= 2.860142D-01 MO Center= -6.8D-01, -2.9D-01, -3.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 43.257768 7 C s 130 -22.713203 5 C s 43 21.933044 2 N s 133 21.520914 5 C pz 430 16.984400 16 N s 102 11.167447 4 C px 172 10.991365 7 C pz 199 10.972083 8 C px 256 -9.684169 10 C s 103 9.463598 4 C py Vector 102 Occ=0.000000D+00 E= 2.936393D-01 MO Center= -5.9D-01, -4.2D-01, -3.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.754588 7 C s 314 -10.072596 12 N s 133 6.082043 5 C pz 257 5.344582 10 C px 372 5.328208 14 O s 459 -4.836167 17 O s 432 4.575113 16 N py 45 -4.345394 2 N py 316 4.253639 12 N py 258 -4.146648 10 C py Vector 103 Occ=0.000000D+00 E= 2.941096D-01 MO Center= -6.1D-01, -4.8D-01, -8.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.962639 2 N s 103 12.147834 4 C py 133 -8.323737 5 C pz 169 -7.173153 7 C s 132 -6.546598 5 C py 104 5.644498 4 C pz 200 5.317134 8 C py 199 -4.779697 8 C px 14 -4.746064 1 O s 430 -3.994829 16 N s Vector 104 Occ=0.000000D+00 E= 2.972575D-01 MO Center= 7.7D-01, -1.0D-01, 2.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 18.932029 12 N s 257 -17.757244 10 C px 43 -16.195672 2 N s 103 -11.268265 4 C py 102 -10.864038 4 C px 104 -8.553038 4 C pz 259 -7.978024 10 C pz 343 -7.415027 13 O s 258 -6.410595 10 C py 287 6.441633 11 C py Vector 105 Occ=0.000000D+00 E= 3.004277D-01 MO Center= -1.8D-01, -1.4D-01, -3.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 13.610448 10 C px 430 12.010535 16 N s 314 -10.878238 12 N s 199 9.399540 8 C px 102 8.052721 4 C px 286 -7.718498 11 C px 133 6.667549 5 C pz 43 6.262549 2 N s 229 5.611831 9 C py 169 5.304710 7 C s Vector 106 Occ=0.000000D+00 E= 3.044410D-01 MO Center= -3.9D-01, -6.8D-01, -4.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.521331 7 C s 133 16.168081 5 C pz 130 -11.489198 5 C s 102 10.030485 4 C px 44 -9.730146 2 N px 72 -8.559270 3 O s 314 6.782029 12 N s 14 6.365750 1 O s 200 6.130052 8 C py 259 -4.845629 10 C pz Vector 107 Occ=0.000000D+00 E= 3.122131D-01 MO Center= 4.5D-01, 1.4D-01, 4.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 14.214104 12 N s 257 -11.717553 10 C px 43 -11.307458 2 N s 430 -11.326494 16 N s 200 9.771366 8 C py 103 -6.951522 4 C py 169 6.422298 7 C s 199 -5.190926 8 C px 133 5.131830 5 C pz 259 -4.999592 10 C pz Vector 108 Occ=0.000000D+00 E= 3.163310D-01 MO Center= -4.6D-01, -2.7D-01, 1.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -10.764025 16 N s 286 -10.173345 11 C px 43 9.969804 2 N s 102 9.257158 4 C px 488 8.622215 18 O s 316 -8.348988 12 N py 431 8.382745 16 N px 72 -8.004643 3 O s 44 -7.537744 2 N px 199 -7.354368 8 C px Vector 109 Occ=0.000000D+00 E= 3.239010D-01 MO Center= -9.2D-02, -3.1D-01, -3.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.618426 16 N s 169 18.197148 7 C s 130 -10.372187 5 C s 199 9.750113 8 C px 200 -8.298568 8 C py 102 7.673543 4 C px 133 7.711506 5 C pz 131 -7.300233 5 C px 103 -5.196579 4 C py 172 5.051116 7 C pz Vector 110 Occ=0.000000D+00 E= 3.287477D-01 MO Center= -5.5D-01, 3.8D-02, -3.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 11.566704 5 C py 200 -7.839118 8 C py 459 -6.281693 17 O s 103 -5.845505 4 C py 430 5.817440 16 N s 14 4.935479 1 O s 43 -4.490709 2 N s 171 -4.449267 7 C py 431 4.452692 16 N px 314 4.200104 12 N s Vector 111 Occ=0.000000D+00 E= 3.322758D-01 MO Center= 4.9D-03, -1.7D-01, 3.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.189389 7 C s 43 16.564418 2 N s 130 -11.653796 5 C s 133 9.304931 5 C pz 199 7.418701 8 C px 172 5.842571 7 C pz 102 5.394398 4 C px 103 5.218604 4 C py 228 -5.189935 9 C px 256 -4.965572 10 C s Vector 112 Occ=0.000000D+00 E= 3.378089D-01 MO Center= 3.2D-01, 5.0D-01, -2.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.051629 7 C s 430 13.633496 16 N s 199 10.298518 8 C px 130 -9.666568 5 C s 133 7.832938 5 C pz 229 7.328556 9 C py 258 -6.915318 10 C py 200 -6.290733 8 C py 316 5.908815 12 N py 172 5.416133 7 C pz Vector 113 Occ=0.000000D+00 E= 3.447936D-01 MO Center= -3.6D-02, 2.4D-02, 7.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.659394 16 N s 169 5.649422 7 C s 133 5.560461 5 C pz 104 -4.506266 4 C pz 201 -3.722180 8 C pz 200 -3.649265 8 C py 314 3.526337 12 N s 194 -3.463797 8 C s 102 -3.356622 4 C px 103 -3.128091 4 C py Vector 114 Occ=0.000000D+00 E= 3.541727D-01 MO Center= 4.5D-01, 1.3D-01, 2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.732863 7 C s 133 13.559393 5 C pz 228 10.309468 9 C px 130 -8.854819 5 C s 257 -7.949919 10 C px 316 -7.543829 12 N py 43 5.912968 2 N s 372 -5.634763 14 O s 200 5.382134 8 C py 102 5.213253 4 C px Vector 115 Occ=0.000000D+00 E= 3.543857D-01 MO Center= 7.2D-01, 1.4D-01, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 9.009242 12 N s 430 7.691582 16 N s 132 -7.010583 5 C py 43 -6.730640 2 N s 488 -6.330272 18 O s 431 -5.117787 16 N px 372 -4.947479 14 O s 229 4.290105 9 C py 286 -4.055978 11 C px 432 -3.770229 16 N py Vector 116 Occ=0.000000D+00 E= 3.557746D-01 MO Center= 6.6D-02, 2.1D-01, 5.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.472951 16 N s 43 6.556263 2 N s 314 4.256797 12 N s 229 4.203306 9 C py 259 -3.750365 10 C pz 258 -3.426651 10 C py 103 3.311355 4 C py 14 -3.156734 1 O s 169 3.134250 7 C s 104 2.974851 4 C pz Vector 117 Occ=0.000000D+00 E= 3.655771D-01 MO Center= -4.2D-01, 3.5D-02, -4.0D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.267541 16 N s 200 -7.984586 8 C py 169 6.904715 7 C s 229 6.135889 9 C py 201 5.981209 8 C pz 171 5.830697 7 C py 287 5.756692 11 C py 132 -5.655376 5 C py 258 -5.621142 10 C py 199 5.530183 8 C px Vector 118 Occ=0.000000D+00 E= 3.699595D-01 MO Center= -2.2D-01, -1.5D-01, 3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 11.044633 5 C py 430 -9.102438 16 N s 257 -8.041433 10 C px 169 -7.983094 7 C s 43 7.744726 2 N s 431 7.541736 16 N px 199 -7.472467 8 C px 287 7.145901 11 C py 488 6.971323 18 O s 432 5.663323 16 N py Vector 119 Occ=0.000000D+00 E= 3.751705D-01 MO Center= -2.2D-01, -4.9D-01, -6.2D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.684135 2 N s 102 11.108892 4 C px 130 -10.191390 5 C s 169 9.842323 7 C s 314 9.162146 12 N s 103 8.697252 4 C py 256 -6.972324 10 C s 72 -6.898344 3 O s 430 6.154635 16 N s 44 -6.085555 2 N px Vector 120 Occ=0.000000D+00 E= 3.759277D-01 MO Center= -3.1D-01, -1.3D-01, 1.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 9.112694 5 C py 44 -7.117896 2 N px 229 6.809407 9 C py 430 -6.665387 16 N s 14 5.535428 1 O s 314 5.525570 12 N s 200 -4.741927 8 C py 45 4.631423 2 N py 72 -4.618654 3 O s 286 -4.491443 11 C px Vector 121 Occ=0.000000D+00 E= 3.818045D-01 MO Center= 1.1D-01, 5.7D-02, -5.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.683157 7 C s 430 -4.080415 16 N s 172 3.949334 7 C pz 286 -3.878437 11 C px 516 -3.522425 20 H s 130 -3.468176 5 C s 317 -3.381186 12 N pz 223 3.355504 9 C s 259 3.069912 10 C pz 431 2.829820 16 N px Vector 122 Occ=0.000000D+00 E= 3.894119D-01 MO Center= 3.3D-01, -2.4D-01, 3.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.498345 16 N s 132 5.838203 5 C py 130 -5.685795 5 C s 287 5.642100 11 C py 314 5.643586 12 N s 229 4.802161 9 C py 44 -4.731406 2 N px 104 4.643438 4 C pz 169 4.512652 7 C s 200 -4.478442 8 C py Vector 123 Occ=0.000000D+00 E= 3.922810D-01 MO Center= -7.2D-01, -2.6D-01, -3.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.605893 7 C s 131 -7.797247 5 C px 133 5.098369 5 C pz 149 -4.901175 6 H s 132 -4.584439 5 C py 200 4.110665 8 C py 148 -3.215991 6 H s 165 2.957620 7 C s 259 -2.321890 10 C pz 130 -2.290398 5 C s Vector 124 Occ=0.000000D+00 E= 3.995717D-01 MO Center= 2.3D-01, -7.7D-02, 3.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.333969 7 C s 130 -6.305935 5 C s 131 5.329596 5 C px 287 4.863279 11 C py 257 4.348248 10 C px 133 4.260224 5 C pz 285 -4.162689 11 C s 537 4.106029 22 H s 230 -3.386740 9 C pz 149 3.217951 6 H s Vector 125 Occ=0.000000D+00 E= 4.066092D-01 MO Center= -5.3D-03, 3.2D-01, 3.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 9.497448 5 C py 229 8.053977 9 C py 316 7.155161 12 N py 287 6.877930 11 C py 43 5.989013 2 N s 200 -6.013998 8 C py 258 -5.543917 10 C py 103 -5.087731 4 C py 343 -4.793962 13 O s 372 4.608622 14 O s Vector 126 Occ=0.000000D+00 E= 4.080485D-01 MO Center= 5.5D-01, 4.6D-01, 2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.441215 7 C s 133 10.062574 5 C pz 130 -9.563164 5 C s 259 -7.287810 10 C pz 229 -7.014605 9 C py 200 6.232174 8 C py 102 5.798587 4 C px 44 -5.508749 2 N px 230 5.459912 9 C pz 72 -4.516175 3 O s Vector 127 Occ=0.000000D+00 E= 4.100127D-01 MO Center= -3.5D-01, 5.0D-01, -2.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 4.576765 5 C px 488 -4.192880 18 O s 171 -3.976179 7 C py 431 -3.350125 16 N px 14 -3.326593 1 O s 201 -3.306130 8 C pz 286 3.264379 11 C px 102 -3.238090 4 C px 44 3.036727 2 N px 72 3.039960 3 O s Vector 128 Occ=0.000000D+00 E= 4.124221D-01 MO Center= -1.9D-02, -1.8D-01, -3.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.696747 7 C s 286 9.152321 11 C px 199 7.146692 8 C px 431 -5.690046 16 N px 104 5.505325 4 C pz 130 -5.490333 5 C s 102 -4.456810 4 C px 537 -4.312117 22 H s 43 4.078049 2 N s 401 -3.762816 15 O s Vector 129 Occ=0.000000D+00 E= 4.163564D-01 MO Center= -2.9D-02, 7.6D-01, 4.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 -10.104807 11 C px 131 -9.995888 5 C px 199 9.538870 8 C px 102 9.226128 4 C px 257 8.773919 10 C px 228 -8.160193 9 C px 169 -7.574361 7 C s 44 -6.017066 2 N px 431 -5.894433 16 N px 488 -5.860775 18 O s Vector 130 Occ=0.000000D+00 E= 4.206478D-01 MO Center= -4.7D-01, -2.3D-01, -2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.257239 7 C s 130 -11.553895 5 C s 430 7.314152 16 N s 131 7.194741 5 C px 172 6.991913 7 C pz 286 6.592127 11 C px 101 -5.385695 4 C s 256 -5.049886 10 C s 259 -4.812976 10 C pz 198 -4.759834 8 C s Vector 131 Occ=0.000000D+00 E= 4.316028D-01 MO Center= -4.2D-01, 1.1D+00, 1.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 12.056458 8 C px 133 10.929104 5 C pz 102 9.308333 4 C px 228 -9.346600 9 C px 201 -9.210362 8 C pz 257 9.098509 10 C px 169 8.261701 7 C s 286 -7.314791 11 C px 431 -6.392649 16 N px 230 5.683523 9 C pz Vector 132 Occ=0.000000D+00 E= 4.332781D-01 MO Center= -2.0D-01, 3.1D-01, -2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.266420 7 C s 132 5.516820 5 C py 433 5.334732 16 N pz 316 -5.160953 12 N py 43 4.924243 2 N s 228 4.829205 9 C px 229 -4.309702 9 C py 517 -4.294262 20 H s 431 3.726033 16 N px 130 -3.638554 5 C s Vector 133 Occ=0.000000D+00 E= 4.367521D-01 MO Center= 1.3D+00, 1.1D-02, 5.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 10.922320 8 C py 316 -9.543044 12 N py 132 -7.306393 5 C py 430 -7.254719 16 N s 258 6.920546 10 C py 229 -6.284636 9 C py 432 -5.960312 16 N py 257 -5.887907 10 C px 44 5.819523 2 N px 103 5.686907 4 C py Vector 134 Occ=0.000000D+00 E= 4.371842D-01 MO Center= -4.5D-01, -2.2D-01, -9.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 11.742208 8 C py 169 9.652222 7 C s 132 -9.344638 5 C py 104 8.682108 4 C pz 432 -8.415275 16 N py 103 7.595248 4 C py 130 -7.090451 5 C s 102 6.360449 4 C px 228 6.008350 9 C px 288 -5.073628 11 C pz Vector 135 Occ=0.000000D+00 E= 4.396530D-01 MO Center= 2.2D-01, -1.3D-01, -6.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.616141 7 C s 130 -11.629264 5 C s 102 11.254327 4 C px 199 10.277275 8 C px 259 10.247232 10 C pz 230 -9.661429 9 C pz 201 8.348267 8 C pz 44 -8.051114 2 N px 257 7.625224 10 C px 430 7.526368 16 N s Vector 136 Occ=0.000000D+00 E= 4.419254D-01 MO Center= -5.4D-01, 1.1D+00, 7.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 9.373704 10 C px 546 9.098038 23 H s 286 -8.248536 11 C px 102 7.038513 4 C px 199 7.006085 8 C px 228 -6.702775 9 C px 229 6.694907 9 C py 401 -6.274475 15 O s 131 -5.585637 5 C px 200 -4.530563 8 C py Vector 137 Occ=0.000000D+00 E= 4.467563D-01 MO Center= 2.0D-01, -2.5D-01, 1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.630254 10 C px 287 -7.393141 11 C py 103 6.376107 4 C py 315 -5.666454 12 N px 401 4.876278 15 O s 200 -4.531145 8 C py 314 4.229437 12 N s 169 -3.956233 7 C s 228 -3.952874 9 C px 104 3.901102 4 C pz Vector 138 Occ=0.000000D+00 E= 4.506937D-01 MO Center= 8.0D-01, -1.0D-01, 6.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.385673 7 C s 286 10.280342 11 C px 130 -10.042295 5 C s 287 8.769264 11 C py 103 -8.278590 4 C py 257 -8.301289 10 C px 133 8.177757 5 C pz 316 7.929200 12 N py 43 7.284163 2 N s 132 7.097098 5 C py Vector 139 Occ=0.000000D+00 E= 4.573310D-01 MO Center= 2.6D-02, -8.3D-01, 2.7D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 9.322511 5 C py 169 -8.958811 7 C s 45 8.628895 2 N py 103 -8.369823 4 C py 287 7.758617 11 C py 14 6.378748 1 O s 315 -6.038615 12 N px 258 -5.817130 10 C py 229 5.636900 9 C py 257 5.319853 10 C px Vector 140 Occ=0.000000D+00 E= 4.608657D-01 MO Center= 2.1D-01, -4.1D-01, 3.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 258 7.278317 10 C py 401 -7.304579 15 O s 229 -5.580686 9 C py 200 4.765701 8 C py 431 4.426231 16 N px 316 -4.172369 12 N py 228 4.103816 9 C px 45 4.063097 2 N py 516 3.576078 20 H s 287 -3.526442 11 C py Vector 141 Occ=0.000000D+00 E= 4.645851D-01 MO Center= -6.1D-02, 9.5D-02, 2.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 16.312712 5 C py 200 -6.961922 8 C py 316 -6.890918 12 N py 104 6.788277 4 C pz 432 6.583755 16 N py 286 -6.339897 11 C px 46 -5.944806 2 N pz 430 -5.532214 16 N s 288 -5.153212 11 C pz 343 5.140187 13 O s Vector 142 Occ=0.000000D+00 E= 4.714061D-01 MO Center= 4.0D-01, -4.3D-01, 1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 8.359997 2 N px 401 8.295495 15 O s 257 -7.867749 10 C px 97 -7.757771 4 C s 102 -7.526404 4 C px 315 6.666535 12 N px 546 -6.633233 23 H s 286 6.201926 11 C px 169 5.854203 7 C s 72 5.588360 3 O s Vector 143 Occ=0.000000D+00 E= 4.763098D-01 MO Center= -2.7D-01, -3.8D-01, -2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.823223 7 C s 43 11.019302 2 N s 130 -10.538175 5 C s 430 10.354474 16 N s 14 -7.906546 1 O s 133 7.749357 5 C pz 228 7.728381 9 C px 287 6.391018 11 C py 45 -6.312909 2 N py 44 6.166885 2 N px Vector 144 Occ=0.000000D+00 E= 4.848011D-01 MO Center= 1.2D-01, 1.0D+00, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 -10.705853 8 C py 199 10.176615 8 C px 432 8.867133 16 N py 194 8.176841 8 C s 430 7.219123 16 N s 228 -6.857372 9 C px 431 -6.678238 16 N px 316 6.159960 12 N py 169 6.114574 7 C s 133 5.343622 5 C pz Vector 145 Occ=0.000000D+00 E= 4.950678D-01 MO Center= 6.9D-01, 1.7D-01, 1.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 -10.918366 11 C px 102 10.459032 4 C px 229 -9.362915 9 C py 258 9.222935 10 C py 316 -8.690227 12 N py 132 -8.325644 5 C py 287 -8.038881 11 C py 257 7.644972 10 C px 401 7.284682 15 O s 200 7.229634 8 C py Vector 146 Occ=0.000000D+00 E= 5.003318D-01 MO Center= 7.8D-02, -3.0D-02, 7.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.851574 7 C s 314 12.748484 12 N s 130 -10.946940 5 C s 43 8.747649 2 N s 133 8.414051 5 C pz 228 7.634288 9 C px 257 -7.058217 10 C px 372 -6.975670 14 O s 430 5.855164 16 N s 343 -5.801230 13 O s Vector 147 Occ=0.000000D+00 E= 5.060978D-01 MO Center= 1.6D-01, -8.3D-01, -1.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 25.752606 2 N s 314 15.722078 12 N s 257 -12.676392 10 C px 132 9.296125 5 C py 72 -9.124825 3 O s 229 8.369126 9 C py 343 -8.164289 13 O s 287 7.804581 11 C py 315 7.749508 12 N px 258 -6.999306 10 C py Vector 148 Occ=0.000000D+00 E= 5.155296D-01 MO Center= 4.3D-01, 7.7D-02, 8.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 25.042074 12 N s 169 20.671099 7 C s 43 -12.868262 2 N s 430 -12.527442 16 N s 133 11.279053 5 C pz 257 -10.345415 10 C px 130 -10.070215 5 C s 200 9.840392 8 C py 372 -9.299426 14 O s 343 -8.158581 13 O s Vector 149 Occ=0.000000D+00 E= 5.267058D-01 MO Center= 3.1D-01, 3.0D-01, 4.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.906604 7 C s 430 9.433230 16 N s 199 8.218167 8 C px 200 -8.071366 8 C py 43 -7.457684 2 N s 432 6.678161 16 N py 72 5.906969 3 O s 316 -5.524173 12 N py 133 4.746127 5 C pz 286 -4.490236 11 C px Vector 150 Occ=0.000000D+00 E= 5.298397D-01 MO Center= -7.9D-01, -7.7D-01, -2.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 13.372322 16 N s 200 -13.119584 8 C py 169 12.053435 7 C s 199 12.072679 8 C px 257 10.506786 10 C px 287 -9.935867 11 C py 431 -8.884303 16 N px 133 8.594675 5 C pz 228 -8.213503 9 C px 488 -7.264806 18 O s Vector 151 Occ=0.000000D+00 E= 5.374475D-01 MO Center= -4.6D-01, 5.8D-01, -1.2D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -16.045162 16 N s 43 14.902323 2 N s 132 9.077955 5 C py 488 7.979988 18 O s 14 -7.530049 1 O s 459 6.808526 17 O s 169 5.942253 7 C s 126 -5.682298 5 C s 97 3.869091 4 C s 286 3.877272 11 C px Vector 152 Occ=0.000000D+00 E= 5.467900D-01 MO Center= -1.5D-01, -1.7D-01, 5.0D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 23.743714 2 N s 430 -17.563313 16 N s 314 -17.065293 12 N s 169 15.923694 7 C s 103 13.226693 4 C py 257 12.901401 10 C px 372 12.032441 14 O s 102 11.729846 4 C px 401 11.206486 15 O s 14 -10.418981 1 O s Vector 153 Occ=0.000000D+00 E= 5.624585D-01 MO Center= 6.6D-01, 2.5D-01, 3.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 22.400890 12 N s 169 -14.210949 7 C s 257 -13.650696 10 C px 126 12.074065 5 C s 343 -11.984865 13 O s 430 -10.792518 16 N s 199 -8.057901 8 C px 133 -7.859396 5 C pz 252 -7.662663 10 C s 102 -7.470204 4 C px Vector 154 Occ=0.000000D+00 E= 5.697361D-01 MO Center= -5.5D-01, 3.8D-01, -6.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 23.242237 16 N s 488 -16.231630 18 O s 314 12.485182 12 N s 281 -10.964735 11 C s 200 -10.508832 8 C py 169 -8.795220 7 C s 229 8.378842 9 C py 258 -7.702854 10 C py 43 -7.310138 2 N s 257 -7.339578 10 C px Vector 155 Occ=0.000000D+00 E= 5.783092D-01 MO Center= -7.4D-01, -7.5D-01, -9.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 31.628485 2 N s 72 -17.051195 3 O s 103 13.810364 4 C py 102 12.516395 4 C px 169 9.595019 7 C s 44 -9.341538 2 N px 130 -8.798504 5 C s 459 -7.563313 17 O s 430 7.129332 16 N s 257 6.934794 10 C px Vector 156 Occ=0.000000D+00 E= 5.816339D-01 MO Center= 1.1D-01, 2.4D-01, -6.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 23.221047 16 N s 488 -12.547695 18 O s 199 12.152982 8 C px 200 -11.735383 8 C py 43 -11.164814 2 N s 169 9.307166 7 C s 431 -8.209463 16 N px 257 7.430969 10 C px 281 7.073544 11 C s 223 -6.897610 9 C s Vector 157 Occ=0.000000D+00 E= 5.893106D-01 MO Center= 3.4D-01, -7.4D-02, -1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 27.820965 16 N s 169 13.801284 7 C s 459 -13.171057 17 O s 343 11.896176 13 O s 200 -11.818455 8 C py 372 -11.349789 14 O s 199 10.667074 8 C px 316 -10.196442 12 N py 72 10.068997 3 O s 14 -9.650130 1 O s Vector 158 Occ=0.000000D+00 E= 5.980586D-01 MO Center= -8.5D-01, 6.7D-02, -6.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.593368 7 C s 459 -20.524003 17 O s 133 15.774825 5 C pz 14 -12.988454 1 O s 431 12.741892 16 N px 488 11.847973 18 O s 430 10.469174 16 N s 432 10.333720 16 N py 72 10.055838 3 O s 257 -9.845305 10 C px Vector 159 Occ=0.000000D+00 E= 6.028662D-01 MO Center= -3.7D-01, -2.3D-01, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.006612 12 N s 430 8.503927 16 N s 343 -8.020920 13 O s 488 -7.684853 18 O s 126 -7.377767 5 C s 72 -6.691586 3 O s 43 5.801166 2 N s 223 -5.772361 9 C s 257 -5.573292 10 C px 194 -4.715931 8 C s Vector 160 Occ=0.000000D+00 E= 6.068747D-01 MO Center= 1.9D-01, -1.8D-01, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.919034 7 C s 430 17.990020 16 N s 126 13.883351 5 C s 343 12.193523 13 O s 43 12.088703 2 N s 130 -11.358777 5 C s 314 -10.657844 12 N s 257 9.769815 10 C px 488 -9.119383 18 O s 132 -8.570410 5 C py Vector 161 Occ=0.000000D+00 E= 6.155442D-01 MO Center= -3.5D-02, -2.2D-01, -5.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 17.204961 12 N py 343 -16.800196 13 O s 430 14.284763 16 N s 286 13.378948 11 C px 372 13.282291 14 O s 44 12.762123 2 N px 72 11.042810 3 O s 169 10.125634 7 C s 132 -9.186836 5 C py 102 -8.663867 4 C px Vector 162 Occ=0.000000D+00 E= 6.201387D-01 MO Center= 3.3D-01, -1.1D-02, 1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 17.756609 17 O s 372 -15.860059 14 O s 316 -14.622167 12 N py 132 -13.215424 5 C py 430 -13.102847 16 N s 200 12.031057 8 C py 14 -11.211036 1 O s 343 11.251363 13 O s 103 9.592266 4 C py 431 -9.040320 16 N px Vector 163 Occ=0.000000D+00 E= 6.390818D-01 MO Center= -1.2D-02, -2.7D-02, -2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.061355 7 C s 488 -8.327027 18 O s 430 7.685269 16 N s 43 7.381968 2 N s 257 7.097667 10 C px 199 6.323341 8 C px 165 5.544585 7 C s 223 5.539865 9 C s 431 -5.539730 16 N px 126 -5.214973 5 C s Vector 164 Occ=0.000000D+00 E= 6.396781D-01 MO Center= -7.4D-01, -1.2D+00, -5.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 20.481254 1 O s 72 -18.219682 3 O s 44 -18.046496 2 N px 45 9.247673 2 N py 132 8.094353 5 C py 286 -7.739984 11 C px 46 -7.138371 2 N pz 430 -6.013076 16 N s 102 5.708299 4 C px 223 -5.291231 9 C s Vector 165 Occ=0.000000D+00 E= 6.452700D-01 MO Center= 1.5D-01, 3.3D-01, 8.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -18.744045 18 O s 459 18.283478 17 O s 431 -14.344652 16 N px 372 14.086069 14 O s 316 11.894131 12 N py 343 -10.656285 13 O s 432 -10.032495 16 N py 228 -9.893342 9 C px 132 -9.420905 5 C py 72 8.838021 3 O s Vector 166 Occ=0.000000D+00 E= 6.554208D-01 MO Center= -2.6D-02, -4.7D-01, -4.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.627105 7 C s 133 11.196455 5 C pz 72 -10.192428 3 O s 102 9.270565 4 C px 44 -9.104382 2 N px 130 -8.987699 5 C s 14 7.171017 1 O s 131 -7.163771 5 C px 43 7.115720 2 N s 126 7.089826 5 C s Vector 167 Occ=0.000000D+00 E= 6.635228D-01 MO Center= -8.7D-01, -6.5D-02, -1.3D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 11.444955 17 O s 169 10.649742 7 C s 430 -8.920300 16 N s 431 -7.907253 16 N px 194 7.506022 8 C s 200 6.947450 8 C py 488 -6.855985 18 O s 252 -6.166755 10 C s 165 5.859756 7 C s 316 5.249613 12 N py Vector 168 Occ=0.000000D+00 E= 6.658408D-01 MO Center= -1.0D+00, -4.9D-01, -5.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.071299 2 N s 97 -14.182307 4 C s 14 -9.671842 1 O s 103 8.318381 4 C py 488 -5.553817 18 O s 314 -5.249041 12 N s 44 4.998080 2 N px 93 4.561313 4 C s 132 -4.397647 5 C py 165 -4.390582 7 C s Vector 169 Occ=0.000000D+00 E= 6.744260D-01 MO Center= -8.1D-01, 6.5D-01, -1.1D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -9.621146 9 C s 165 9.051674 7 C s 169 8.713442 7 C s 194 8.453829 8 C s 459 7.715980 17 O s 133 6.566856 5 C pz 431 -6.411985 16 N px 430 -6.095618 16 N s 488 -5.856995 18 O s 401 5.115143 15 O s Vector 170 Occ=0.000000D+00 E= 6.769977D-01 MO Center= -5.5D-01, -3.7D-01, -1.4D+00, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.824996 7 C s 133 8.783290 5 C pz 130 -7.982253 5 C s 165 6.458159 7 C s 199 5.548333 8 C px 430 5.521458 16 N s 44 -5.029078 2 N px 132 4.343028 5 C py 102 4.278516 4 C px 72 -4.196695 3 O s Vector 171 Occ=0.000000D+00 E= 6.859398D-01 MO Center= 1.0D-01, 4.9D-01, -3.6D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 9.345524 10 C s 314 -7.978626 12 N s 194 -7.304507 8 C s 431 7.162814 16 N px 72 -5.877610 3 O s 44 -5.336114 2 N px 343 4.889876 13 O s 316 -4.849717 12 N py 488 4.827266 18 O s 229 -4.667198 9 C py Vector 172 Occ=0.000000D+00 E= 6.894423D-01 MO Center= -3.5D-01, 1.4D-01, -3.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.478852 16 N s 169 9.669945 7 C s 488 -9.674969 18 O s 316 9.609245 12 N py 286 8.643143 11 C px 199 8.381978 8 C px 343 -8.210704 13 O s 44 7.015909 2 N px 14 -6.358187 1 O s 130 -6.147081 5 C s Vector 173 Occ=0.000000D+00 E= 6.950831D-01 MO Center= -4.2D-01, 7.9D-01, -6.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.659636 7 C s 72 -9.439818 3 O s 44 -8.842873 2 N px 102 8.874263 4 C px 130 -8.845058 5 C s 431 -7.670032 16 N px 314 7.393374 12 N s 199 7.098566 8 C px 223 7.086529 9 C s 488 -6.901388 18 O s Vector 174 Occ=0.000000D+00 E= 7.096328D-01 MO Center= -2.5D-03, 5.5D-01, 1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.637651 5 C s 43 -5.712074 2 N s 432 5.469833 16 N py 165 -5.325667 7 C s 194 4.987972 8 C s 229 4.411249 9 C py 103 -3.945686 4 C py 343 -3.952078 13 O s 314 3.835948 12 N s 459 -3.769170 17 O s Vector 175 Occ=0.000000D+00 E= 7.196689D-01 MO Center= -7.2D-02, -1.8D-02, -7.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -10.839305 12 N s 252 9.894632 10 C s 257 9.891893 10 C px 126 -8.048822 5 C s 194 7.450719 8 C s 169 7.357203 7 C s 199 7.097112 8 C px 223 -6.642730 9 C s 132 6.545628 5 C py 228 -6.304659 9 C px Vector 176 Occ=0.000000D+00 E= 7.290071D-01 MO Center= -1.4D-01, -2.0D-01, -4.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 25.031723 7 C s 126 -12.294168 5 C s 130 -11.145190 5 C s 165 10.142267 7 C s 97 9.614000 4 C s 133 8.487824 5 C pz 102 7.198430 4 C px 316 -5.321611 12 N py 172 5.205040 7 C pz 430 5.206116 16 N s Vector 177 Occ=0.000000D+00 E= 7.345739D-01 MO Center= 2.7D-01, 1.6D-02, 1.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 14.099253 12 N s 546 6.882195 23 H s 252 -6.651863 10 C s 126 5.698415 5 C s 372 -4.733208 14 O s 401 -4.667565 15 O s 44 -4.641370 2 N px 72 -4.338647 3 O s 281 3.791210 11 C s 257 -3.392686 10 C px Vector 178 Occ=0.000000D+00 E= 7.375265D-01 MO Center= -3.4D-01, -2.3D-02, -8.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.512984 7 C s 130 -12.301858 5 C s 133 9.524941 5 C pz 43 9.112526 2 N s 165 8.300157 7 C s 430 7.339191 16 N s 172 6.787015 7 C pz 459 -6.291992 17 O s 198 -6.234004 8 C s 256 -5.611623 10 C s Vector 179 Occ=0.000000D+00 E= 7.463934D-01 MO Center= -2.0D-01, 3.0D-01, 2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.786978 5 C s 252 11.187301 10 C s 546 -8.672806 23 H s 281 -8.518306 11 C s 131 -8.130149 5 C px 194 -6.166810 8 C s 343 5.317448 13 O s 287 4.929218 11 C py 430 4.870399 16 N s 314 -4.547696 12 N s Vector 180 Occ=0.000000D+00 E= 7.574204D-01 MO Center= -8.3D-02, 6.8D-01, -2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 11.063559 23 H s 200 10.286755 8 C py 401 -9.241091 15 O s 223 8.406000 9 C s 169 7.161006 7 C s 130 -5.364718 5 C s 316 -5.126545 12 N py 133 5.068716 5 C pz 194 4.873348 8 C s 132 -4.827938 5 C py Vector 181 Occ=0.000000D+00 E= 7.697916D-01 MO Center= -1.2D+00, -1.4D-01, -1.7D+00, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.184859 7 C s 165 11.460066 7 C s 130 -10.223672 5 C s 131 8.810173 5 C px 286 6.842392 11 C px 516 -5.777554 20 H s 506 -5.393013 19 H s 172 5.150625 7 C pz 526 -4.685683 21 H s 257 -4.626687 10 C px Vector 182 Occ=0.000000D+00 E= 7.784659D-01 MO Center= 6.4D-02, -7.0D-01, -7.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.649316 7 C s 130 -12.777806 5 C s 43 11.292924 2 N s 430 9.611541 16 N s 133 8.947294 5 C pz 287 -8.434652 11 C py 546 -8.012086 23 H s 536 -6.855869 22 H s 102 6.771399 4 C px 199 6.260797 8 C px Vector 183 Occ=0.000000D+00 E= 8.018377D-01 MO Center= 8.1D-02, -2.7D-01, -4.6D-03, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.597040 9 C s 401 -6.725525 15 O s 281 6.058351 11 C s 252 -5.653421 10 C s 169 5.527791 7 C s 131 -5.218625 5 C px 126 4.508983 5 C s 148 -4.110539 6 H s 224 4.005363 9 C px 287 -3.495070 11 C py Vector 184 Occ=0.000000D+00 E= 8.072733D-01 MO Center= 3.7D-01, -2.4D-01, 2.5D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.819606 7 C s 130 -15.660196 5 C s 43 11.826047 2 N s 133 11.235971 5 C pz 102 11.163629 4 C px 199 9.054292 8 C px 72 -6.831764 3 O s 430 6.188030 16 N s 286 -5.628154 11 C px 256 -5.496926 10 C s Vector 185 Occ=0.000000D+00 E= 8.102686D-01 MO Center= -1.7D-01, -3.8D-01, -1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.509811 2 N s 97 -15.562217 4 C s 430 -13.976393 16 N s 252 11.401744 10 C s 194 10.969160 8 C s 223 -9.831615 9 C s 314 -8.784231 12 N s 488 6.513955 18 O s 401 5.973998 15 O s 546 -5.702218 23 H s Vector 186 Occ=0.000000D+00 E= 8.285585D-01 MO Center= -2.7D-01, 1.4D-02, -1.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.128178 16 N s 169 14.733137 7 C s 165 11.242887 7 C s 194 -9.387998 8 C s 130 -9.331219 5 C s 199 7.274227 8 C px 102 6.631009 4 C px 223 5.602110 9 C s 133 5.302110 5 C pz 129 4.913828 5 C pz Vector 187 Occ=0.000000D+00 E= 8.351501D-01 MO Center= 4.8D-01, 2.3D-01, 6.1D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.532781 9 C s 310 -8.072754 12 N s 195 -6.113947 8 C px 169 -6.001921 7 C s 430 -5.908375 16 N s 97 -5.754890 4 C s 194 -5.572210 8 C s 130 5.369230 5 C s 229 5.131367 9 C py 224 -5.085027 9 C px Vector 188 Occ=0.000000D+00 E= 8.472587D-01 MO Center= 8.2D-01, 1.1D-01, 4.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 12.138604 10 C s 314 -10.617096 12 N s 546 6.853937 23 H s 126 -4.871520 5 C s 165 4.875041 7 C s 310 4.433117 12 N s 254 -4.032386 10 C py 132 -3.933403 5 C py 282 -3.934725 11 C px 401 -3.607514 15 O s Vector 189 Occ=0.000000D+00 E= 8.479119D-01 MO Center= -5.4D-02, -5.0D-01, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -13.274114 10 C s 43 12.392567 2 N s 169 12.444238 7 C s 130 -11.795166 5 C s 165 9.526981 7 C s 223 9.241270 9 C s 97 -7.279239 4 C s 133 6.491279 5 C pz 287 6.159491 11 C py 430 6.106962 16 N s Vector 190 Occ=0.000000D+00 E= 8.680339D-01 MO Center= 1.3D-01, 7.9D-01, 1.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 7.927591 23 H s 223 -6.384443 9 C s 401 -6.241658 15 O s 165 5.635556 7 C s 314 5.338157 12 N s 430 5.169909 16 N s 169 4.603880 7 C s 194 -4.457425 8 C s 257 -4.116844 10 C px 130 -3.888626 5 C s Vector 191 Occ=0.000000D+00 E= 8.709796D-01 MO Center= 4.4D-01, -3.9D-01, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -11.963889 9 C s 194 11.215159 8 C s 39 6.834982 2 N s 97 -5.932733 4 C s 430 -5.714991 16 N s 310 -5.354491 12 N s 488 5.161440 18 O s 546 -5.075486 23 H s 281 3.878679 11 C s 224 3.804649 9 C px Vector 192 Occ=0.000000D+00 E= 8.822202D-01 MO Center= -3.2D-01, -4.0D-01, -1.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.363138 4 C s 126 -10.693470 5 C s 169 9.736244 7 C s 165 8.122184 7 C s 223 -8.050712 9 C s 43 -7.101818 2 N s 194 6.259098 8 C s 133 5.899741 5 C pz 282 4.343482 11 C px 254 4.190389 10 C py Vector 193 Occ=0.000000D+00 E= 8.872456D-01 MO Center= -7.9D-01, 5.1D-01, -4.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 9.845796 7 C s 426 -8.676730 16 N s 130 -8.596068 5 C s 43 7.473667 2 N s 126 -7.160013 5 C s 169 7.138388 7 C s 252 6.944652 10 C s 430 5.639940 16 N s 223 -5.610748 9 C s 102 5.326297 4 C px Vector 194 Occ=0.000000D+00 E= 8.950622D-01 MO Center= 1.1D-01, -4.2D-01, 2.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.421350 11 C s 98 -7.910334 4 C px 97 -7.055323 4 C s 546 6.817619 23 H s 128 5.950415 5 C py 282 -5.581649 11 C px 195 5.404634 8 C px 430 5.422944 16 N s 401 -4.964810 15 O s 39 -4.643526 2 N s Vector 195 Occ=0.000000D+00 E= 9.060079D-01 MO Center= -3.9D-01, 1.2D-01, -1.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.107920 11 C s 97 -9.556731 4 C s 165 -5.836991 7 C s 254 5.712409 10 C py 426 -4.613904 16 N s 195 -4.359206 8 C px 224 -4.373749 9 C px 45 4.059009 2 N py 132 4.073889 5 C py 225 3.674761 9 C py Vector 196 Occ=0.000000D+00 E= 9.116866D-01 MO Center= 2.7D-01, 5.2D-01, 2.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 6.452419 9 C px 254 -5.789262 10 C py 281 -5.420337 11 C s 257 -5.323191 10 C px 546 -5.218448 23 H s 199 -4.923001 8 C px 252 4.459025 10 C s 195 4.275254 8 C px 128 4.205855 5 C py 283 -4.219002 11 C py Vector 197 Occ=0.000000D+00 E= 9.211102D-01 MO Center= 2.2D-01, -1.5D-01, -6.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 21.440503 11 C s 252 -14.342260 10 C s 97 -10.474447 4 C s 98 -7.420777 4 C px 401 7.341270 15 O s 546 -7.145667 23 H s 430 -7.070104 16 N s 43 -6.101117 2 N s 165 5.750107 7 C s 169 -5.118369 7 C s Vector 198 Occ=0.000000D+00 E= 9.327308D-01 MO Center= -5.4D-01, 5.2D-01, -5.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 11.006657 7 C s 194 -10.338123 8 C s 169 -8.650322 7 C s 223 8.610334 9 C s 401 -6.728422 15 O s 546 6.159470 23 H s 459 -5.204692 17 O s 129 4.454689 5 C pz 132 4.410128 5 C py 97 -4.236035 4 C s Vector 199 Occ=0.000000D+00 E= 9.583456D-01 MO Center= -1.1D-01, -2.0D-01, 1.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.926347 16 N s 39 6.651982 2 N s 252 5.141219 10 C s 401 -5.151045 15 O s 225 5.041361 9 C py 43 4.539291 2 N s 99 3.976084 4 C py 430 3.904368 16 N s 253 -3.785915 10 C px 310 3.704354 12 N s Vector 200 Occ=0.000000D+00 E= 9.677977D-01 MO Center= -6.1D-02, -4.1D-01, -3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.993023 7 C s 133 8.993003 5 C pz 39 6.832911 2 N s 130 -6.095126 5 C s 310 5.019907 12 N s 199 4.879947 8 C px 281 -4.703551 11 C s 43 4.420177 2 N s 99 4.247965 4 C py 401 -3.697710 15 O s Vector 201 Occ=0.000000D+00 E= 9.861196D-01 MO Center= 1.2D+00, -2.9D-01, 4.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.326376 7 C s 133 3.973661 5 C pz 223 -3.954966 9 C s 316 -3.877872 12 N py 102 3.690869 4 C px 281 -3.633757 11 C s 259 3.281405 10 C pz 103 3.036354 4 C py 258 3.033419 10 C py 287 -2.870216 11 C py Vector 202 Occ=0.000000D+00 E= 9.877741D-01 MO Center= -5.3D-01, 9.0D-02, -7.7D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.889729 12 N s 281 -4.226968 11 C s 252 -4.012890 10 C s 430 -3.365727 16 N s 253 -3.323548 10 C px 132 3.292286 5 C py 196 3.203447 8 C py 401 2.771929 15 O s 225 -2.491135 9 C py 254 -2.430415 10 C py Vector 203 Occ=0.000000D+00 E= 9.958083D-01 MO Center= -8.8D-01, -2.1D-01, -1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.741034 12 N s 200 5.289422 8 C py 104 4.784714 4 C pz 201 -4.781527 8 C pz 252 -3.967246 10 C s 257 -3.563543 10 C px 433 3.060787 16 N pz 102 -3.012561 4 C px 432 -2.863231 16 N py 44 2.836155 2 N px Vector 204 Occ=0.000000D+00 E= 1.010009D+00 MO Center= -3.4D-01, 2.2D-01, -4.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.779919 10 C s 310 -5.668228 12 N s 223 5.016551 9 C s 401 -4.697042 15 O s 97 4.633177 4 C s 225 4.324240 9 C py 430 3.721211 16 N s 281 -3.633853 11 C s 39 -2.846514 2 N s 196 -2.609423 8 C py Vector 205 Occ=0.000000D+00 E= 1.019656D+00 MO Center= -2.5D-01, -1.8D-01, -5.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -6.831674 16 N s 43 6.585509 2 N s 281 6.507811 11 C s 194 6.327973 8 C s 314 -5.701352 12 N s 98 -4.365650 4 C px 546 -4.162209 23 H s 430 -4.074074 16 N s 132 4.007101 5 C py 401 3.897039 15 O s Vector 206 Occ=0.000000D+00 E= 1.036721D+00 MO Center= 3.6D-01, -1.5D-01, 2.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.227729 9 C s 126 -9.495352 5 C s 252 -7.034487 10 C s 254 -5.976515 10 C py 430 -3.690679 16 N s 132 3.620503 5 C py 431 3.612576 16 N px 194 3.532591 8 C s 39 -3.473738 2 N s 282 -3.481577 11 C px Vector 207 Occ=0.000000D+00 E= 1.049231D+00 MO Center= 1.5D+00, 1.2D-01, 4.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.864411 5 C s 310 -7.768075 12 N s 314 7.376099 12 N s 225 -6.582433 9 C py 254 -6.392196 10 C py 253 5.282844 10 C px 43 4.576153 2 N s 196 4.456337 8 C py 372 -4.414143 14 O s 311 4.313059 12 N px Vector 208 Occ=0.000000D+00 E= 1.051126D+00 MO Center= -9.6D-01, -7.8D-01, -6.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.045502 5 C s 43 9.564353 2 N s 39 -6.801859 2 N s 223 -6.051833 9 C s 99 -5.190631 4 C py 430 -4.767574 16 N s 14 -4.375695 1 O s 97 4.150117 4 C s 195 3.972009 8 C px 41 -3.563253 2 N py Vector 209 Occ=0.000000D+00 E= 1.056076D+00 MO Center= -1.1D-01, 5.2D-01, 5.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.389514 5 C s 252 -10.780458 10 C s 430 10.448839 16 N s 194 -7.359292 8 C s 459 -5.185720 17 O s 97 -5.137896 4 C s 225 -5.074058 9 C py 314 -5.011825 12 N s 228 4.961057 9 C px 99 -4.460760 4 C py Vector 210 Occ=0.000000D+00 E= 1.068262D+00 MO Center= 3.0D-01, -1.4D-02, 1.7D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.013127 11 C s 194 -5.926734 8 C s 254 5.843179 10 C py 169 5.158532 7 C s 126 -4.902843 5 C s 224 -4.803091 9 C px 165 4.647323 7 C s 39 -3.940565 2 N s 97 3.858972 4 C s 225 -3.774520 9 C py Vector 211 Occ=0.000000D+00 E= 1.081117D+00 MO Center= -4.8D-03, 2.8D-01, -1.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.310204 8 C s 169 7.510295 7 C s 426 -7.026871 16 N s 165 6.718143 7 C s 223 -6.643468 9 C s 126 -6.589518 5 C s 97 5.318409 4 C s 252 5.338786 10 C s 430 5.158560 16 N s 253 -4.664046 10 C px Vector 212 Occ=0.000000D+00 E= 1.105642D+00 MO Center= 2.3D-01, 8.7D-01, 7.3D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 13.924122 8 C s 126 13.002428 5 C s 224 10.584130 9 C px 426 -9.948415 16 N s 169 -7.729438 7 C s 196 7.269000 8 C py 165 -6.293761 7 C s 281 -6.293423 11 C s 310 5.693438 12 N s 130 4.403350 5 C s Vector 213 Occ=0.000000D+00 E= 1.118969D+00 MO Center= 1.5D-01, 4.1D-02, -8.4D-03, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.548850 11 C s 97 -8.277888 4 C s 252 -6.709377 10 C s 39 6.040837 2 N s 253 5.484451 10 C px 430 -5.375868 16 N s 223 4.748748 9 C s 310 -4.686974 12 N s 99 4.641996 4 C py 257 3.952436 10 C px Vector 214 Occ=0.000000D+00 E= 1.125392D+00 MO Center= 1.6D-01, 3.4D-02, 4.4D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.425541 5 C s 43 -8.060210 2 N s 194 -7.594496 8 C s 169 -7.297846 7 C s 99 -5.591195 4 C py 254 5.402700 10 C py 130 4.827781 5 C s 224 -4.611044 9 C px 225 3.972837 9 C py 283 3.806183 11 C py Vector 215 Occ=0.000000D+00 E= 1.141850D+00 MO Center= -4.1D-01, -4.8D-01, -3.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.147659 9 C s 252 -10.572281 10 C s 281 9.529148 11 C s 97 -9.160412 4 C s 126 -8.808236 5 C s 253 8.817590 10 C px 430 6.777049 16 N s 43 -5.835468 2 N s 314 -5.316856 12 N s 132 -5.115504 5 C py Vector 216 Occ=0.000000D+00 E= 1.146676D+00 MO Center= 9.4D-02, -5.3D-01, -1.0D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.102847 2 N s 194 6.587377 8 C s 97 5.696903 4 C s 310 4.162632 12 N s 253 -3.899281 10 C px 281 -3.856426 11 C s 282 3.253704 11 C px 39 -3.214107 2 N s 131 -3.077887 5 C px 199 3.085277 8 C px Vector 217 Occ=0.000000D+00 E= 1.160642D+00 MO Center= -2.9D-01, -2.0D-01, -3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.766788 5 C s 196 7.327088 8 C py 252 -7.112745 10 C s 194 -6.885357 8 C s 97 -6.304170 4 C s 310 5.074124 12 N s 281 4.791259 11 C s 223 4.761582 9 C s 225 -4.007156 9 C py 129 3.814229 5 C pz Vector 218 Occ=0.000000D+00 E= 1.172113D+00 MO Center= 3.2D-01, 1.6D-01, -1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -4.978284 16 N s 169 4.944553 7 C s 310 -4.777581 12 N s 194 -4.595698 8 C s 126 3.881564 5 C s 224 -3.797441 9 C px 195 -3.541460 8 C px 343 3.008679 13 O s 132 -2.891315 5 C py 102 2.731591 4 C px Vector 219 Occ=0.000000D+00 E= 1.176525D+00 MO Center= 9.2D-01, 1.0D-01, 1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 9.360413 10 C s 430 -4.921333 16 N s 343 -4.413773 13 O s 311 3.485375 12 N px 224 -3.114741 9 C px 43 -2.985985 2 N s 281 -2.993342 11 C s 131 2.793786 5 C px 401 2.747006 15 O s 98 2.643986 4 C px Vector 220 Occ=0.000000D+00 E= 1.185464D+00 MO Center= -4.4D-01, 2.8D-01, -6.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.776017 9 C s 126 12.762891 5 C s 252 -12.656202 10 C s 281 10.760365 11 C s 97 -10.038799 4 C s 426 -9.815325 16 N s 196 8.486732 8 C py 225 -7.823368 9 C py 165 7.689080 7 C s 253 7.497598 10 C px Vector 221 Occ=0.000000D+00 E= 1.187296D+00 MO Center= -4.8D-01, -1.1D+00, -2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.591982 2 N s 223 5.594469 9 C s 426 5.461748 16 N s 165 5.057966 7 C s 14 -4.435885 1 O s 281 3.893355 11 C s 131 -3.316295 5 C px 194 -3.271295 8 C s 253 3.204457 10 C px 127 -3.000775 5 C px Vector 222 Occ=0.000000D+00 E= 1.190698D+00 MO Center= -3.5D-01, 1.5D+00, 2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.086472 5 C s 97 -7.234425 4 C s 459 5.861142 17 O s 401 -5.611747 15 O s 99 -4.130393 4 C py 430 -3.936107 16 N s 229 3.598448 9 C py 281 3.583853 11 C s 314 3.189635 12 N s 195 3.172335 8 C px Vector 223 Occ=0.000000D+00 E= 1.200392D+00 MO Center= 2.6D-01, -1.4D+00, 5.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.291797 5 C s 430 5.059238 16 N s 165 -4.434466 7 C s 43 -3.673211 2 N s 169 -3.507442 7 C s 488 -3.206280 18 O s 104 -2.612441 4 C pz 343 -2.444190 13 O s 99 -2.374797 4 C py 200 -2.307421 8 C py Vector 224 Occ=0.000000D+00 E= 1.206024D+00 MO Center= 7.6D-03, -1.8D-01, 3.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.722681 11 C s 252 -8.216909 10 C s 126 7.765508 5 C s 223 5.225573 9 C s 194 -4.544152 8 C s 253 4.479727 10 C px 43 -3.981057 2 N s 283 3.812323 11 C py 225 -3.668183 9 C py 426 -3.618050 16 N s Vector 225 Occ=0.000000D+00 E= 1.208436D+00 MO Center= 8.2D-02, -6.0D-01, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.137349 9 C s 169 7.917275 7 C s 165 6.743202 7 C s 126 -6.625618 5 C s 194 -5.771781 8 C s 253 4.974913 10 C px 97 4.699591 4 C s 281 4.169564 11 C s 130 -3.875790 5 C s 39 -3.590472 2 N s Vector 226 Occ=0.000000D+00 E= 1.213821D+00 MO Center= 2.1D-01, -4.9D-01, 1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.029767 5 C s 426 5.655359 16 N s 99 -5.154689 4 C py 39 -4.967621 2 N s 132 4.454794 5 C py 281 3.579564 11 C s 257 3.545158 10 C px 488 -3.549397 18 O s 252 -3.463367 10 C s 169 3.052526 7 C s Vector 227 Occ=0.000000D+00 E= 1.226170D+00 MO Center= 1.2D+00, 8.6D-01, 2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.654973 9 C s 194 -9.127936 8 C s 252 -8.979173 10 C s 169 -6.785866 7 C s 126 6.696237 5 C s 253 6.485506 10 C px 430 -6.325893 16 N s 225 -5.430838 9 C py 165 -5.184043 7 C s 372 4.637495 14 O s Vector 228 Occ=0.000000D+00 E= 1.227726D+00 MO Center= -3.0D-01, -1.2D-01, -1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -7.414922 3 O s 43 7.236815 2 N s 372 -6.392098 14 O s 281 5.931775 11 C s 314 5.723717 12 N s 39 5.588231 2 N s 430 4.937006 16 N s 103 4.370063 4 C py 287 -4.148914 11 C py 132 -3.609953 5 C py Vector 229 Occ=0.000000D+00 E= 1.232909D+00 MO Center= -2.6D-01, 3.8D-01, -9.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.492000 2 N s 165 -6.483937 7 C s 169 -5.740166 7 C s 133 -4.963887 5 C pz 14 -4.618795 1 O s 72 -3.716973 3 O s 103 3.370301 4 C py 343 -3.370440 13 O s 194 -3.163494 8 C s 252 3.126624 10 C s Vector 230 Occ=0.000000D+00 E= 1.239855D+00 MO Center= 1.7D-01, 4.3D-01, 2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.985675 16 N s 126 6.148110 5 C s 281 5.537786 11 C s 488 -5.354482 18 O s 314 5.258789 12 N s 200 -4.854058 8 C py 343 -4.367127 13 O s 97 -4.335460 4 C s 426 3.995452 16 N s 223 3.669407 9 C s Vector 231 Occ=0.000000D+00 E= 1.242204D+00 MO Center= 4.8D-01, 2.7D-01, 1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 13.709370 10 C s 281 -9.602666 11 C s 39 5.861474 2 N s 283 -5.555148 11 C py 169 4.824178 7 C s 253 -4.811546 10 C px 430 4.445129 16 N s 194 4.117117 8 C s 195 -3.974841 8 C px 546 -3.857283 23 H s Vector 232 Occ=0.000000D+00 E= 1.251501D+00 MO Center= 2.8D-01, -3.8D-01, 1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.821489 5 C s 281 8.506573 11 C s 99 -6.533949 4 C py 39 -5.504986 2 N s 97 -4.468396 4 C s 283 4.370426 11 C py 426 4.143443 16 N s 194 -3.833727 8 C s 372 3.583683 14 O s 132 3.535640 5 C py Vector 233 Occ=0.000000D+00 E= 1.258035D+00 MO Center= -5.5D-01, -5.6D-02, -7.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 8.897853 10 C s 194 -7.485962 8 C s 43 6.914308 2 N s 14 -5.609703 1 O s 97 -4.765931 4 C s 310 -4.255262 12 N s 314 -4.222390 12 N s 126 4.122015 5 C s 223 -4.009857 9 C s 372 3.950065 14 O s Vector 234 Occ=0.000000D+00 E= 1.262635D+00 MO Center= 5.3D-01, 2.1D-01, -2.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.455288 9 C s 194 -8.012898 8 C s 126 6.795274 5 C s 169 -5.571011 7 C s 372 -5.523836 14 O s 97 -5.385437 4 C s 459 -4.872167 17 O s 314 4.379487 12 N s 165 -3.853243 7 C s 310 -3.833696 12 N s Vector 235 Occ=0.000000D+00 E= 1.264618D+00 MO Center= 5.0D-01, 2.8D-01, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -12.535606 9 C s 194 11.528524 8 C s 314 6.241375 12 N s 372 -6.184992 14 O s 310 5.417724 12 N s 43 -5.003048 2 N s 195 4.590855 8 C px 253 -4.479381 10 C px 224 4.409721 9 C px 397 3.936181 15 O s Vector 236 Occ=0.000000D+00 E= 1.268963D+00 MO Center= -5.7D-01, 5.2D-01, 2.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.601436 3 O s 488 -8.426626 18 O s 431 -6.729582 16 N px 14 -6.654664 1 O s 44 6.369001 2 N px 459 5.822324 17 O s 97 -5.224010 4 C s 169 -4.896973 7 C s 343 -4.806006 13 O s 372 4.735292 14 O s Vector 237 Occ=0.000000D+00 E= 1.283100D+00 MO Center= -3.8D-01, -7.3D-01, -3.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.399903 16 N s 252 6.650967 10 C s 169 6.094799 7 C s 72 -5.332079 3 O s 130 -5.224052 5 C s 14 5.117011 1 O s 426 5.071345 16 N s 44 -4.946396 2 N px 195 4.736390 8 C px 97 -4.685402 4 C s Vector 238 Occ=0.000000D+00 E= 1.285811D+00 MO Center= -5.1D-01, -2.9D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.060208 2 N s 459 8.770691 17 O s 169 8.017074 7 C s 488 -7.971486 18 O s 14 -7.886893 1 O s 126 -6.981229 5 C s 252 6.831011 10 C s 372 -6.632783 14 O s 431 -6.540086 16 N px 39 6.504858 2 N s Vector 239 Occ=0.000000D+00 E= 1.288858D+00 MO Center= -3.0D-01, -5.0D-01, -2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.197756 5 C s 194 -8.120622 8 C s 43 -6.466126 2 N s 97 -6.052266 4 C s 314 6.037050 12 N s 459 5.538145 17 O s 254 5.337845 10 C py 372 -4.863279 14 O s 131 -4.787223 5 C px 45 4.715117 2 N py Vector 240 Occ=0.000000D+00 E= 1.297963D+00 MO Center= -2.0D-01, -2.0D-01, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.832624 12 N s 169 10.404271 7 C s 343 -9.007432 13 O s 72 7.567759 3 O s 488 6.833079 18 O s 97 6.659606 4 C s 281 -6.150196 11 C s 257 -5.775669 10 C px 44 5.339692 2 N px 310 5.167530 12 N s Vector 241 Occ=0.000000D+00 E= 1.303131D+00 MO Center= -7.0D-01, -6.5D-01, -6.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.999164 5 C s 165 -9.996124 7 C s 169 -8.296229 7 C s 314 -5.389836 12 N s 343 4.757096 13 O s 43 4.509214 2 N s 194 -4.252283 8 C s 133 -4.229360 5 C pz 130 4.112855 5 C s 257 3.387097 10 C px Vector 242 Occ=0.000000D+00 E= 1.313442D+00 MO Center= 3.4D-01, 2.4D-01, 1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 12.119233 8 C s 281 -9.134493 11 C s 343 7.931975 13 O s 252 6.869073 10 C s 223 -6.264023 9 C s 254 -5.771981 10 C py 283 -5.326544 11 C py 224 5.124115 9 C px 39 5.088258 2 N s 430 -4.723724 16 N s Vector 243 Occ=0.000000D+00 E= 1.321851D+00 MO Center= -8.5D-01, 6.2D-01, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.628526 17 O s 314 7.943174 12 N s 430 -6.770062 16 N s 223 -6.695361 9 C s 126 -6.588559 5 C s 488 -6.586314 18 O s 343 -6.396368 13 O s 194 6.088827 8 C s 257 -6.087289 10 C px 397 5.091627 15 O s Vector 244 Occ=0.000000D+00 E= 1.331189D+00 MO Center= 5.5D-01, 1.1D-01, 8.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 16.920833 11 C s 223 -13.062032 9 C s 254 11.554960 10 C py 169 9.344088 7 C s 430 9.139170 16 N s 97 8.678983 4 C s 43 -7.664070 2 N s 283 7.681524 11 C py 343 7.560096 13 O s 314 -7.030270 12 N s Vector 245 Occ=0.000000D+00 E= 1.335817D+00 MO Center= 9.2D-02, 1.5D-01, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.876214 4 C s 281 -14.716151 11 C s 252 11.846891 10 C s 169 -11.608764 7 C s 14 8.382092 1 O s 225 7.866762 9 C py 282 7.617450 11 C px 254 7.550049 10 C py 98 6.961523 4 C px 133 -6.606451 5 C pz Vector 246 Occ=0.000000D+00 E= 1.344161D+00 MO Center= -2.4D-01, -2.3D-01, -3.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.471896 4 C s 169 7.129387 7 C s 43 6.643980 2 N s 14 -6.428520 1 O s 194 -5.992162 8 C s 314 5.951521 12 N s 282 5.754733 11 C px 39 -4.874185 2 N s 126 -4.883733 5 C s 133 4.591274 5 C pz Vector 247 Occ=0.000000D+00 E= 1.352531D+00 MO Center= -9.7D-02, 5.4D-01, 9.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.356634 16 N s 223 -13.515373 9 C s 488 -9.459623 18 O s 372 -8.762428 14 O s 316 -6.274477 12 N py 314 6.156080 12 N s 455 6.024248 17 O s 195 5.969331 8 C px 126 5.785260 5 C s 343 5.796229 13 O s Vector 248 Occ=0.000000D+00 E= 1.355688D+00 MO Center= -4.4D-01, -1.3D+00, -2.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.457567 2 N s 126 -10.385804 5 C s 169 6.609560 7 C s 68 6.377460 3 O s 281 -6.190547 11 C s 72 -5.997237 3 O s 459 -5.653599 17 O s 103 5.147318 4 C py 14 -4.291487 1 O s 194 4.046206 8 C s Vector 249 Occ=0.000000D+00 E= 1.365301D+00 MO Center= 7.4D-01, 8.4D-02, 4.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.625483 1 O s 314 7.529026 12 N s 43 -7.037801 2 N s 98 6.573429 4 C px 372 -6.581498 14 O s 195 -6.215469 8 C px 252 -5.960765 10 C s 282 5.685200 11 C px 126 5.482646 5 C s 368 4.547733 14 O s Vector 250 Occ=0.000000D+00 E= 1.372082D+00 MO Center= -5.0D-01, 7.3D-01, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.241488 16 N s 459 -10.177593 17 O s 169 8.228980 7 C s 200 -7.242853 8 C py 484 6.960469 18 O s 199 6.202717 8 C px 432 6.066487 16 N py 194 5.491567 8 C s 254 5.438751 10 C py 257 5.381338 10 C px Vector 251 Occ=0.000000D+00 E= 1.378008D+00 MO Center= -9.8D-02, 2.4D-01, -7.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.873507 11 C s 43 -10.292815 2 N s 459 8.977450 17 O s 430 -8.880077 16 N s 314 -8.353585 12 N s 169 -8.182283 7 C s 343 6.567959 13 O s 72 6.474050 3 O s 130 5.593142 5 C s 126 5.353903 5 C s Vector 252 Occ=0.000000D+00 E= 1.382915D+00 MO Center= 3.1D-02, -6.4D-01, -4.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.976848 11 C s 97 -11.737805 4 C s 430 10.978119 16 N s 282 -9.631288 11 C px 98 -9.158195 4 C px 72 8.364951 3 O s 14 -8.315186 1 O s 223 8.214497 9 C s 252 8.098971 10 C s 44 7.503354 2 N px Vector 253 Occ=0.000000D+00 E= 1.394886D+00 MO Center= 3.3D-01, 5.3D-01, 8.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -10.958657 12 N s 223 10.318430 9 C s 343 10.302068 13 O s 488 8.022439 18 O s 430 -6.486746 16 N s 339 -6.244335 13 O s 281 5.016180 11 C s 316 -4.945843 12 N py 431 4.820110 16 N px 459 -4.379712 17 O s Vector 254 Occ=0.000000D+00 E= 1.402765D+00 MO Center= 3.1D-01, 4.5D-01, 8.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -14.470073 12 N s 169 13.551707 7 C s 372 13.138828 14 O s 194 10.654714 8 C s 97 9.752474 4 C s 281 -8.838109 11 C s 257 7.682117 10 C px 252 7.417694 10 C s 368 -6.997904 14 O s 130 -6.859913 5 C s Vector 255 Occ=0.000000D+00 E= 1.410087D+00 MO Center= -4.8D-01, 4.2D-01, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 10.561046 17 O s 126 8.114281 5 C s 97 -8.050119 4 C s 225 -7.492642 9 C py 132 -7.284726 5 C py 252 -7.060107 10 C s 14 -7.003264 1 O s 44 6.201156 2 N px 72 6.144701 3 O s 281 5.957632 11 C s Vector 256 Occ=0.000000D+00 E= 1.419563D+00 MO Center= -1.5D-01, -3.2D-01, -4.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.667453 9 C s 97 9.529676 4 C s 225 -8.209349 9 C py 254 -7.690853 10 C py 72 6.275023 3 O s 281 -5.847439 11 C s 459 -5.438272 17 O s 488 5.092243 18 O s 44 4.935878 2 N px 194 -4.811904 8 C s Vector 257 Occ=0.000000D+00 E= 1.425445D+00 MO Center= -5.4D-01, 5.8D-04, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.072481 4 C s 43 -16.250710 2 N s 488 -12.314084 18 O s 430 8.945530 16 N s 126 -8.655039 5 C s 281 -7.761989 11 C s 14 7.402085 1 O s 397 -7.180303 15 O s 431 -7.092801 16 N px 194 6.435365 8 C s Vector 258 Occ=0.000000D+00 E= 1.429391D+00 MO Center= -5.9D-01, 1.3D-01, -3.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.315732 2 N s 488 -10.937283 18 O s 72 -9.987624 3 O s 459 9.982020 17 O s 126 9.592372 5 C s 194 -7.587669 8 C s 431 -7.288495 16 N px 169 7.054139 7 C s 130 -5.982700 5 C s 68 5.713949 3 O s Vector 259 Occ=0.000000D+00 E= 1.434889D+00 MO Center= 1.6D-02, -4.3D-01, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.677536 11 C s 430 -11.659753 16 N s 343 -8.655416 13 O s 14 7.889743 1 O s 254 7.823148 10 C py 316 7.556378 12 N py 372 7.218862 14 O s 72 -6.752631 3 O s 339 6.454511 13 O s 488 6.475196 18 O s Vector 260 Occ=0.000000D+00 E= 1.436956D+00 MO Center= -3.1D-01, -6.0D-01, -6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.531041 5 C s 194 -14.428079 8 C s 314 -9.950980 12 N s 14 9.557747 1 O s 72 -8.354068 3 O s 97 -7.914846 4 C s 44 -6.966976 2 N px 281 6.963045 11 C s 99 -5.744566 4 C py 257 5.396805 10 C px Vector 261 Occ=0.000000D+00 E= 1.443265D+00 MO Center= 2.0D-01, 8.7D-02, 1.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 14.376842 16 N s 194 -9.100609 8 C s 254 8.010787 10 C py 43 -7.448453 2 N s 459 -6.932245 17 O s 14 5.357978 1 O s 455 4.560650 17 O s 281 4.436226 11 C s 223 -4.066023 9 C s 10 -3.996420 1 O s Vector 262 Occ=0.000000D+00 E= 1.449655D+00 MO Center= 5.8D-01, 2.9D-02, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 14.882072 12 N py 372 14.716454 14 O s 343 -13.623850 13 O s 430 12.152614 16 N s 223 -8.375468 9 C s 488 -8.021403 18 O s 281 7.971667 11 C s 200 -6.264791 8 C py 43 -6.182578 2 N s 258 -6.066950 10 C py Vector 263 Occ=0.000000D+00 E= 1.461551D+00 MO Center= -6.7D-01, -5.5D-02, -8.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.334488 7 C s 97 16.447159 4 C s 165 12.916579 7 C s 126 -11.813001 5 C s 314 10.717626 12 N s 133 10.590743 5 C pz 130 -10.033646 5 C s 194 9.569207 8 C s 257 -7.501811 10 C px 225 6.869752 9 C py Vector 264 Occ=0.000000D+00 E= 1.467404D+00 MO Center= 2.5D-01, -2.8D-01, -1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 14.232386 8 C s 72 -11.287115 3 O s 14 10.228095 1 O s 44 -9.932395 2 N px 316 -9.764649 12 N py 343 9.267113 13 O s 430 -8.609612 16 N s 286 -7.661498 11 C px 126 -7.397382 5 C s 200 6.704419 8 C py Vector 265 Occ=0.000000D+00 E= 1.489633D+00 MO Center= -1.4D-01, -4.5D-01, -4.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.211359 4 C s 194 12.628316 8 C s 126 -12.399773 5 C s 281 -10.031474 11 C s 169 -7.397167 7 C s 223 -6.674713 9 C s 282 6.532384 11 C px 165 -6.477457 7 C s 430 -6.231253 16 N s 195 6.029419 8 C px Vector 266 Occ=0.000000D+00 E= 1.492625D+00 MO Center= -2.7D-01, 2.7D-01, -3.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.244164 7 C s 430 9.115552 16 N s 165 8.792966 7 C s 126 -7.348132 5 C s 194 -6.355122 8 C s 224 -5.483678 9 C px 254 5.167763 10 C py 199 4.982932 8 C px 130 -4.713932 5 C s 133 4.148699 5 C pz Vector 267 Occ=0.000000D+00 E= 1.495804D+00 MO Center= 2.5D-03, 2.0D-01, -3.7D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.458397 9 C s 254 -6.719695 10 C py 281 -5.693806 11 C s 14 5.570072 1 O s 126 5.117329 5 C s 252 4.717718 10 C s 72 -4.687368 3 O s 44 -4.557002 2 N px 225 -4.097368 9 C py 196 3.815696 8 C py Vector 268 Occ=0.000000D+00 E= 1.507126D+00 MO Center= -4.9D-01, 2.4D-02, -3.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 20.915871 5 C s 252 -17.428691 10 C s 97 -12.269705 4 C s 169 -9.496120 7 C s 99 -8.404457 4 C py 127 7.836825 5 C px 459 7.724007 17 O s 430 -6.800298 16 N s 194 -6.478983 8 C s 43 -6.213821 2 N s Vector 269 Occ=0.000000D+00 E= 1.507609D+00 MO Center= -1.4D-01, -5.8D-01, -2.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.098454 4 C s 223 -12.202749 9 C s 281 -11.889915 11 C s 282 11.664066 11 C px 254 9.999730 10 C py 98 9.689063 4 C px 14 -8.316346 1 O s 252 7.878954 10 C s 225 7.683988 9 C py 44 7.586433 2 N px Vector 270 Occ=0.000000D+00 E= 1.515108D+00 MO Center= 1.4D-01, -8.1D-01, -1.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.769976 7 C s 165 8.484512 7 C s 252 -7.346106 10 C s 43 7.125978 2 N s 72 -6.957188 3 O s 44 -6.113435 2 N px 102 5.688823 4 C px 130 -4.820636 5 C s 257 4.095185 10 C px 343 3.460467 13 O s Vector 271 Occ=0.000000D+00 E= 1.526099D+00 MO Center= -1.9D-02, -3.0D-02, -6.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.465117 7 C s 459 -8.002611 17 O s 430 7.588844 16 N s 223 -5.400018 9 C s 432 5.196021 16 N py 200 -4.595682 8 C py 252 4.569335 10 C s 165 4.441602 7 C s 14 -4.270904 1 O s 43 4.150291 2 N s Vector 272 Occ=0.000000D+00 E= 1.532367D+00 MO Center= -1.5D-02, 1.2D+00, 1.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 27.460499 9 C s 252 -22.419576 10 C s 281 14.500963 11 C s 194 -10.152293 8 C s 546 8.769551 23 H s 253 8.356467 10 C px 401 -7.747163 15 O s 488 -6.469823 18 O s 195 -6.239275 8 C px 430 5.861575 16 N s Vector 273 Occ=0.000000D+00 E= 1.542018D+00 MO Center= -3.7D-01, 1.8D-01, -1.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 24.665147 5 C s 252 -18.077542 10 C s 97 -15.964644 4 C s 281 10.150843 11 C s 195 9.486634 8 C px 196 8.317450 8 C py 197 7.220579 8 C pz 484 -6.869669 18 O s 488 6.673020 18 O s 455 6.631354 17 O s Vector 274 Occ=0.000000D+00 E= 1.545276D+00 MO Center= -5.5D-01, -7.9D-02, -7.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.875600 5 C s 281 -11.340428 11 C s 98 9.203077 4 C px 14 -6.859131 1 O s 195 6.711287 8 C px 224 6.472045 9 C px 169 5.635448 7 C s 282 5.535367 11 C px 430 5.337523 16 N s 97 5.287695 4 C s Vector 275 Occ=0.000000D+00 E= 1.585155D+00 MO Center= -3.8D-01, 3.5D-01, -2.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -16.650324 9 C s 126 16.149355 5 C s 194 14.009795 8 C s 97 -11.149911 4 C s 281 10.961872 11 C s 430 -9.634244 16 N s 99 -9.116994 4 C py 195 6.848686 8 C px 283 6.799900 11 C py 254 6.168910 10 C py Vector 276 Occ=0.000000D+00 E= 1.589928D+00 MO Center= -1.3D-01, -1.8D-01, -3.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.758668 7 C s 194 -8.563284 8 C s 126 7.550129 5 C s 252 7.582858 10 C s 281 -6.888266 11 C s 97 -6.734992 4 C s 129 6.381678 5 C pz 254 -5.988802 10 C py 169 5.596693 7 C s 546 5.142912 23 H s Vector 277 Occ=0.000000D+00 E= 1.595160D+00 MO Center= 5.2D-02, -3.9D-01, -1.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 29.343081 11 C s 97 -17.994918 4 C s 252 -15.256935 10 C s 283 6.655715 11 C py 254 6.051525 10 C py 98 -5.698781 4 C px 224 -4.642999 9 C px 253 4.396117 10 C px 43 4.354795 2 N s 277 -4.300430 11 C s Vector 278 Occ=0.000000D+00 E= 1.601939D+00 MO Center= -5.5D-01, 1.9D-01, -4.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 26.266781 5 C s 223 24.802505 9 C s 252 -22.776058 10 C s 194 -22.459888 8 C s 169 -13.891629 7 C s 225 -11.117239 9 C py 43 -9.578241 2 N s 196 8.010409 8 C py 130 7.736429 5 C s 397 7.744014 15 O s Vector 279 Occ=0.000000D+00 E= 1.611567D+00 MO Center= -7.5D-02, 4.9D-01, -7.1D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 15.949350 8 C s 223 -14.905697 9 C s 126 -10.229903 5 C s 169 -9.784859 7 C s 252 9.310824 10 C s 165 -8.954453 7 C s 224 6.813869 9 C px 195 6.181454 8 C px 99 5.902477 4 C py 397 -5.383077 15 O s Vector 280 Occ=0.000000D+00 E= 1.621162D+00 MO Center= -4.7D-01, 8.5D-01, -4.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.608801 11 C s 97 -9.139669 4 C s 169 -8.655999 7 C s 194 -8.388215 8 C s 252 -7.533727 10 C s 130 5.386999 5 C s 126 4.904656 5 C s 254 4.380181 10 C py 133 -4.134771 5 C pz 397 3.732571 15 O s Vector 281 Occ=0.000000D+00 E= 1.626279D+00 MO Center= -4.7D-01, -6.3D-01, -3.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.485566 9 C s 126 -8.398073 5 C s 195 -6.005903 8 C px 99 5.910781 4 C py 281 -5.276219 11 C s 254 -5.189345 10 C py 39 4.746784 2 N s 128 -4.650407 5 C py 283 -4.602077 11 C py 165 -4.370846 7 C s Vector 282 Occ=0.000000D+00 E= 1.636277D+00 MO Center= -3.2D-01, -2.0D-01, -2.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.086349 5 C s 196 7.928722 8 C py 252 -6.676261 10 C s 426 -6.579593 16 N s 430 -6.310147 16 N s 194 -6.132234 8 C s 225 -5.988792 9 C py 127 5.692252 5 C px 223 5.710899 9 C s 169 -5.052647 7 C s Vector 283 Occ=0.000000D+00 E= 1.643239D+00 MO Center= -5.0D-01, -6.9D-01, -1.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.012718 8 C s 223 -8.126763 9 C s 169 -5.814413 7 C s 126 -5.627147 5 C s 252 4.437511 10 C s 165 -4.169237 7 C s 196 -3.477456 8 C py 98 -3.130169 4 C px 224 3.062440 9 C px 130 2.983975 5 C s Vector 284 Occ=0.000000D+00 E= 1.659979D+00 MO Center= -8.0D-01, -3.4D-01, -7.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.740262 5 C s 169 10.383503 7 C s 281 8.702737 11 C s 252 -7.375138 10 C s 128 5.959780 5 C py 130 -5.894052 5 C s 194 -5.658947 8 C s 196 5.632138 8 C py 314 4.786974 12 N s 165 4.755453 7 C s Vector 285 Occ=0.000000D+00 E= 1.671471D+00 MO Center= 2.1D+00, -7.4D-03, 7.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.281311 11 C s 126 -5.647625 5 C s 224 -4.282325 9 C px 223 3.903742 9 C s 254 3.518803 10 C py 195 -3.459263 8 C px 196 -3.263501 8 C py 128 -3.163513 5 C py 43 3.051945 2 N s 343 -2.999743 13 O s Vector 286 Occ=0.000000D+00 E= 1.675061D+00 MO Center= -4.2D-01, 5.7D-01, -3.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.657008 4 C s 126 -8.515065 5 C s 129 -6.302521 5 C pz 165 -6.037875 7 C s 43 -5.447694 2 N s 224 -5.473621 9 C px 98 -4.849108 4 C px 252 4.445684 10 C s 195 -3.977574 8 C px 128 3.874726 5 C py Vector 287 Occ=0.000000D+00 E= 1.685452D+00 MO Center= -3.8D-02, -2.9D-02, -3.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.110488 11 C s 426 5.208142 16 N s 223 -4.966564 9 C s 310 -4.938620 12 N s 254 4.516755 10 C py 430 4.224660 16 N s 252 4.197341 10 C s 126 -3.875525 5 C s 43 3.833381 2 N s 165 -3.745147 7 C s Vector 288 Occ=0.000000D+00 E= 1.693194D+00 MO Center= -3.1D-01, -1.2D-01, -5.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.884629 5 C s 430 5.612395 16 N s 194 -5.262842 8 C s 169 -4.887003 7 C s 281 -4.691528 11 C s 165 -4.580428 7 C s 122 -4.309675 5 C s 426 -4.022853 16 N s 310 3.911843 12 N s 145 -3.845913 5 C dzz Vector 289 Occ=0.000000D+00 E= 1.715396D+00 MO Center= -1.1D+00, -1.3D-01, -6.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 13.527469 8 C s 281 -13.387078 11 C s 223 -9.999982 9 C s 126 9.195399 5 C s 252 7.894103 10 C s 97 7.494572 4 C s 98 5.488566 4 C px 165 -3.831647 7 C s 426 -3.848309 16 N s 129 -3.616836 5 C pz Vector 290 Occ=0.000000D+00 E= 1.723812D+00 MO Center= -2.0D-01, -4.2D-01, -3.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -9.261448 9 C s 426 9.290551 16 N s 225 8.952041 9 C py 126 8.452871 5 C s 196 -5.778463 8 C py 397 -5.233048 15 O s 169 -5.027146 7 C s 252 4.768959 10 C s 97 -4.565032 4 C s 254 4.233845 10 C py Vector 291 Occ=0.000000D+00 E= 1.733543D+00 MO Center= 3.9D-02, -1.0D+00, -2.0D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.127081 9 C s 194 -13.785404 8 C s 126 12.745688 5 C s 310 -8.448736 12 N s 253 7.619492 10 C px 39 7.391328 2 N s 97 -6.542828 4 C s 281 6.400034 11 C s 224 -6.345458 9 C px 252 -6.340740 10 C s Vector 292 Occ=0.000000D+00 E= 1.740483D+00 MO Center= 2.5D-01, -7.0D-01, -1.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.039955 5 C s 97 -7.087282 4 C s 223 -6.564350 9 C s 310 5.792962 12 N s 43 5.222627 2 N s 224 4.860385 9 C px 253 -4.578104 10 C px 103 4.308795 4 C py 287 -4.264175 11 C py 194 4.213164 8 C s Vector 293 Occ=0.000000D+00 E= 1.761296D+00 MO Center= -9.6D-01, -1.1D-01, -5.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 13.472056 10 C s 223 -9.625100 9 C s 225 7.921287 9 C py 194 7.223671 8 C s 283 -6.372667 11 C py 98 -6.243519 4 C px 253 -6.139772 10 C px 397 -5.890906 15 O s 196 -5.245031 8 C py 99 4.633040 4 C py Vector 294 Occ=0.000000D+00 E= 1.776268D+00 MO Center= -7.5D-01, -3.7D-02, -7.8D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 7.603521 8 C py 254 -7.488252 10 C py 225 -7.315217 9 C py 224 5.672384 9 C px 97 5.106677 4 C s 169 -4.653118 7 C s 282 -4.402110 11 C px 223 4.336262 9 C s 197 4.182161 8 C pz 126 4.151661 5 C s Vector 295 Occ=0.000000D+00 E= 1.794572D+00 MO Center= 1.9D-01, 7.6D-01, 7.0D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.017089 4 C s 281 -7.857548 11 C s 169 -6.601354 7 C s 427 -5.571888 16 N px 196 5.034025 8 C py 430 -4.718256 16 N s 98 4.513017 4 C px 282 4.329337 11 C px 484 -4.269873 18 O s 130 4.028051 5 C s Vector 296 Occ=0.000000D+00 E= 1.804839D+00 MO Center= -3.9D-01, 5.7D-02, -2.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 22.065494 5 C s 122 -7.484287 5 C s 140 -5.415760 5 C dxx 39 -5.254649 2 N s 127 4.799290 5 C px 165 -4.408985 7 C s 145 -4.147090 5 C dzz 224 3.770747 9 C px 143 -3.490302 5 C dyy 310 -3.427285 12 N s Vector 297 Occ=0.000000D+00 E= 1.817885D+00 MO Center= -6.2D-01, -3.3D-01, -5.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.640177 11 C s 310 -5.867214 12 N s 224 -5.433978 9 C px 195 -5.194972 8 C px 253 5.217058 10 C px 223 5.081199 9 C s 196 -4.269467 8 C py 39 -3.874167 2 N s 131 -3.841339 5 C px 430 3.698835 16 N s Vector 298 Occ=0.000000D+00 E= 1.825792D+00 MO Center= 1.2D+00, -6.2D-02, 3.9D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.029392 11 C s 97 -4.450921 4 C s 252 -4.190737 10 C s 254 4.010706 10 C py 126 3.955066 5 C s 224 -3.766062 9 C px 310 -3.440170 12 N s 253 3.237330 10 C px 283 3.023556 11 C py 99 -2.990794 4 C py Vector 299 Occ=0.000000D+00 E= 1.846142D+00 MO Center= -1.3D-01, 1.3D-01, -8.3D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.278406 9 C s 426 -7.435002 16 N s 97 -6.569604 4 C s 195 -5.633774 8 C px 225 -5.641776 9 C py 196 4.690230 8 C py 252 -4.146278 10 C s 310 -4.045562 12 N s 397 3.669250 15 O s 428 3.390722 16 N py Vector 300 Occ=0.000000D+00 E= 1.857909D+00 MO Center= -1.0D+00, 4.3D-03, -1.1D+00, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 15.076350 7 C s 126 -11.820222 5 C s 161 -7.317663 7 C s 182 -5.385756 7 C dyy 223 5.063305 9 C s 179 -4.804065 7 C dxx 122 4.684110 5 C s 102 4.195283 4 C px 168 4.048250 7 C pz 143 3.924473 5 C dyy Vector 301 Occ=0.000000D+00 E= 1.865124D+00 MO Center= -3.9D-01, 1.1D-01, -1.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.046323 5 C s 252 6.660205 10 C s 122 -3.715510 5 C s 225 3.347630 9 C py 140 -3.137519 5 C dxx 311 2.451186 12 N px 145 -2.331950 5 C dzz 41 -2.179051 2 N py 223 -2.159901 9 C s 147 2.140204 6 H s Vector 302 Occ=0.000000D+00 E= 1.893294D+00 MO Center= 1.4D-01, -1.1D-01, 9.9D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.572365 5 C s 223 8.356193 9 C s 281 7.179323 11 C s 253 5.930678 10 C px 310 -4.904710 12 N s 195 -4.815469 8 C px 196 4.784521 8 C py 426 -4.694681 16 N s 225 -4.648520 9 C py 311 3.901074 12 N px Vector 303 Occ=0.000000D+00 E= 1.919772D+00 MO Center= -1.0D+00, -4.0D-01, -6.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.337883 5 C s 194 -7.517902 8 C s 223 7.368720 9 C s 252 -5.790572 10 C s 165 -5.635172 7 C s 281 5.273103 11 C s 97 -4.551459 4 C s 253 4.348947 10 C px 161 3.885663 7 C s 225 -3.539812 9 C py Vector 304 Occ=0.000000D+00 E= 1.952843D+00 MO Center= -2.3D-03, -1.1D+00, -1.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 -11.987935 10 C px 194 11.409609 8 C s 310 11.049503 12 N s 126 -10.286165 5 C s 223 -8.805568 9 C s 97 8.266365 4 C s 39 -6.824238 2 N s 99 -6.671150 4 C py 225 6.269709 9 C py 311 -6.027917 12 N px Vector 305 Occ=0.000000D+00 E= 1.966025D+00 MO Center= 6.8D-01, -5.2D-02, 2.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.706137 5 C s 165 -4.464848 7 C s 310 -4.339691 12 N s 39 -4.069365 2 N s 97 -4.044129 4 C s 122 -4.057069 5 C s 43 3.879081 2 N s 140 -3.800631 5 C dxx 430 3.724305 16 N s 314 3.649366 12 N s Vector 306 Occ=0.000000D+00 E= 1.981814D+00 MO Center= 3.8D-01, 1.7D-01, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 8.323358 8 C py 252 -7.448140 10 C s 426 -7.089146 16 N s 281 5.603701 11 C s 39 5.072865 2 N s 428 4.181316 16 N py 427 -4.145420 16 N px 312 -4.054763 12 N py 223 3.806168 9 C s 195 -3.764669 8 C px Vector 307 Occ=0.000000D+00 E= 1.994734D+00 MO Center= 1.4D+00, -1.9D-01, 4.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.937762 9 C s 426 -8.005236 16 N s 195 -6.920781 8 C px 196 5.051522 8 C py 254 -4.791389 10 C py 312 4.666367 12 N py 428 4.172942 16 N py 281 -4.098982 11 C s 225 -3.990303 9 C py 368 3.190000 14 O s Vector 308 Occ=0.000000D+00 E= 2.021024D+00 MO Center= 7.0D-01, -5.4D-01, 2.3D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.602599 11 C s 310 -11.999327 12 N s 126 -8.121545 5 C s 98 -6.278678 4 C px 253 5.206318 10 C px 39 -4.991133 2 N s 314 4.815966 12 N s 254 4.292580 10 C py 169 4.055576 7 C s 426 -3.931369 16 N s Vector 309 Occ=0.000000D+00 E= 2.026043D+00 MO Center= -5.5D-01, -5.2D-01, -1.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 15.051715 16 N s 223 -10.154050 9 C s 39 -9.034236 2 N s 196 -8.052645 8 C py 225 7.214436 9 C py 195 5.482510 8 C px 99 -4.955282 4 C py 252 4.785630 10 C s 43 4.626454 2 N s 194 4.353766 8 C s Vector 310 Occ=0.000000D+00 E= 2.048607D+00 MO Center= -9.5D-01, -6.3D-01, -2.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.718915 2 N s 426 -8.831656 16 N s 281 8.605754 11 C s 98 -6.288671 4 C px 196 5.757682 8 C py 97 -5.588854 4 C s 99 5.156901 4 C py 282 -5.059741 11 C px 43 -4.816552 2 N s 128 4.266063 5 C py Vector 311 Occ=0.000000D+00 E= 2.056224D+00 MO Center= -2.5D-02, -7.8D-01, 2.3D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 16.237190 2 N s 310 -15.079464 12 N s 426 9.145394 16 N s 43 -7.410356 2 N s 253 6.498079 10 C px 97 -5.716460 4 C s 169 -5.686710 7 C s 98 5.145316 4 C px 41 4.897793 2 N py 130 4.496928 5 C s Vector 312 Occ=0.000000D+00 E= 2.068591D+00 MO Center= -3.6D-01, 3.8D-01, 1.0D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.372438 9 C s 195 -10.237084 8 C px 39 7.959264 2 N s 99 6.283391 4 C py 194 -5.700536 8 C s 254 -4.765407 10 C py 224 -4.608512 9 C px 428 4.439829 16 N py 43 -4.397304 2 N s 126 -4.374951 5 C s Vector 313 Occ=0.000000D+00 E= 2.082799D+00 MO Center= -9.1D-01, 5.9D-01, -2.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 14.996775 16 N s 281 11.097455 11 C s 98 -8.347891 4 C px 194 -7.959944 8 C s 128 7.740933 5 C py 430 -6.197405 16 N s 39 -4.506219 2 N s 100 -4.071105 4 C pz 282 -4.048227 11 C px 195 3.882516 8 C px Vector 314 Occ=0.000000D+00 E= 2.091980D+00 MO Center= 2.3D-02, 2.5D-01, 9.8D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.254603 11 C s 310 7.191887 12 N s 254 6.948327 10 C py 128 -4.951778 5 C py 283 4.889477 11 C py 195 -4.691410 8 C px 98 -4.620399 4 C px 39 -4.514185 2 N s 99 -4.363936 4 C py 126 -4.331911 5 C s Vector 315 Occ=0.000000D+00 E= 2.108816D+00 MO Center= -4.2D-03, 9.6D-01, 2.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.106409 11 C s 98 -5.827092 4 C px 169 -5.652977 7 C s 195 -4.429939 8 C px 224 -4.359547 9 C px 253 4.352819 10 C px 196 -3.941593 8 C py 254 3.913847 10 C py 126 -3.852753 5 C s 97 -3.538167 4 C s Vector 316 Occ=0.000000D+00 E= 2.119886D+00 MO Center= -3.5D-01, 9.7D-01, 5.7D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 7.591874 5 C py 97 6.075492 4 C s 401 5.144234 15 O s 546 -4.927841 23 H s 254 -4.702784 10 C py 281 -4.181076 11 C s 196 4.148232 8 C py 194 -4.030429 8 C s 225 -4.009067 9 C py 99 3.512568 4 C py Vector 317 Occ=0.000000D+00 E= 2.145997D+00 MO Center= 2.5D-01, 1.3D+00, 3.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.337220 5 C s 169 6.596234 7 C s 130 -4.230542 5 C s 430 3.921362 16 N s 223 -3.844329 9 C s 133 3.571427 5 C pz 253 -3.475872 10 C px 426 -3.488647 16 N s 99 -3.180102 4 C py 310 3.113002 12 N s Vector 318 Occ=0.000000D+00 E= 2.147726D+00 MO Center= -4.4D-01, 2.8D-02, -2.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.000196 5 C s 310 9.869526 12 N s 196 8.844820 8 C py 129 5.920937 5 C pz 99 -5.580719 4 C py 98 4.616072 4 C px 127 4.158332 5 C px 225 -4.085861 9 C py 427 -4.034369 16 N px 314 -4.006311 12 N s Vector 319 Occ=0.000000D+00 E= 2.180554D+00 MO Center= 9.7D-01, -1.3D+00, 3.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.506848 7 C s 252 3.058039 10 C s 98 -2.885287 4 C px 298 -2.545793 11 C dyy 112 -2.418142 4 C dxy 295 2.339785 11 C dxx 126 -2.238910 5 C s 269 -2.197116 10 C dyy 130 -2.110419 5 C s 267 2.089697 10 C dxy Vector 320 Occ=0.000000D+00 E= 2.219344D+00 MO Center= 4.1D-01, 8.9D-01, 3.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.692832 11 C s 98 -3.814567 4 C px 97 -3.604093 4 C s 282 -3.423936 11 C px 310 -3.009938 12 N s 253 2.797368 10 C px 426 2.466767 16 N s 223 2.378956 9 C s 39 -2.310227 2 N s 254 -2.198695 10 C py Vector 321 Occ=0.000000D+00 E= 2.223081D+00 MO Center= -5.0D-01, -2.0D+00, -2.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.830929 9 C s 281 -3.746738 11 C s 195 -3.606442 8 C px 194 -3.302349 8 C s 254 -3.139106 10 C py 426 -2.501689 16 N s 196 2.416390 8 C py 225 -2.320731 9 C py 112 -1.950939 4 C dxy 126 1.774937 5 C s Vector 322 Occ=0.000000D+00 E= 2.273171D+00 MO Center= 4.7D-01, -3.5D-01, 2.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.690328 11 C s 97 -5.528133 4 C s 535 4.925548 22 H s 296 4.825201 11 C dxy 39 -4.700661 2 N s 254 3.938306 10 C py 283 3.697521 11 C py 298 -3.253213 11 C dyy 99 -3.112878 4 C py 112 3.052882 4 C dxy Vector 323 Occ=0.000000D+00 E= 2.313972D+00 MO Center= -3.9D-01, 1.1D+00, 1.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 16.039868 16 N s 196 -6.666222 8 C py 126 -6.511570 5 C s 401 -5.129944 15 O s 225 4.930476 9 C py 535 4.434276 22 H s 422 -3.910525 16 N s 266 3.771757 10 C dxx 296 3.666801 11 C dxy 546 3.489710 23 H s Vector 324 Occ=0.000000D+00 E= 2.331010D+00 MO Center= -7.7D-02, 2.6D-01, 1.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.440791 2 N s 238 -3.373968 9 C dxy 310 2.941173 12 N s 169 -2.542489 7 C s 43 -2.501255 2 N s 266 2.388877 10 C dxx 209 -2.162030 8 C dxy 53 -1.951669 2 N dxx 130 1.945422 5 C s 240 -1.781462 9 C dyy Vector 325 Occ=0.000000D+00 E= 2.348416D+00 MO Center= 7.1D-01, 8.5D-02, 4.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 5.466084 16 N s 535 -4.219802 22 H s 225 4.160580 9 C py 196 -3.826828 8 C py 39 -3.609065 2 N s 310 3.373165 12 N s 401 -3.319491 15 O s 43 -3.151748 2 N s 298 3.043739 11 C dyy 296 -2.947108 11 C dxy Vector 326 Occ=0.000000D+00 E= 2.363629D+00 MO Center= 7.7D-02, 1.1D+00, 3.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 2.368830 12 N s 97 -2.082735 4 C s 39 -1.793161 2 N s 169 -1.606506 7 C s 281 1.601493 11 C s 430 -1.522867 16 N s 238 1.442353 9 C dxy 209 1.431677 8 C dxy 43 1.242645 2 N s 324 -1.244459 12 N dxx Vector 327 Occ=0.000000D+00 E= 2.377767D+00 MO Center= -3.3D-01, -1.6D+00, -1.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.704824 7 C s 535 3.031082 22 H s 133 2.468913 5 C pz 296 2.428909 11 C dxy 43 2.416019 2 N s 130 -2.362426 5 C s 426 2.338172 16 N s 298 -2.238753 11 C dyy 266 2.112550 10 C dxx 112 1.889227 4 C dxy Vector 328 Occ=0.000000D+00 E= 2.422873D+00 MO Center= 7.6D-01, 1.5D-01, 3.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.768161 12 N s 281 -3.589067 11 C s 324 -2.971883 12 N dxx 327 -2.950350 12 N dyy 306 -2.594077 12 N s 314 2.571395 12 N s 426 -2.304977 16 N s 253 -2.176365 10 C px 266 2.174574 10 C dxx 43 -2.094255 2 N s Vector 329 Occ=0.000000D+00 E= 2.436498D+00 MO Center= 6.3D-01, -4.7D-01, 2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.885849 2 N s 223 4.634493 9 C s 310 -3.259583 12 N s 194 -3.154005 8 C s 126 -2.835966 5 C s 99 2.687930 4 C py 53 -2.461632 2 N dxx 56 -1.990454 2 N dyy 195 -1.952106 8 C px 35 -1.818891 2 N s Vector 330 Occ=0.000000D+00 E= 2.474998D+00 MO Center= -3.9D-01, 1.5D+00, 2.4D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 3.688062 17 O s 223 3.303113 9 C s 126 2.881322 5 C s 209 -2.870063 8 C dxy 238 -2.697756 9 C dxy 440 -2.675010 16 N dxx 211 2.480337 8 C dyy 310 -2.459103 12 N s 43 -2.416988 2 N s 399 -2.336827 15 O py Vector 331 Occ=0.000000D+00 E= 2.510275D+00 MO Center= 7.8D-01, 1.2D+00, 5.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 13.679695 15 O s 426 -7.287908 16 N s 225 -7.082778 9 C py 310 -5.201996 12 N s 196 5.147541 8 C py 398 -4.716324 15 O px 252 -4.539406 10 C s 240 -3.976777 9 C dyy 545 -3.556521 23 H s 430 3.519641 16 N s Vector 332 Occ=0.000000D+00 E= 2.564895D+00 MO Center= -6.4D-01, 1.1D+00, 5.6D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.812870 5 C s 455 -4.955790 17 O s 296 4.202129 11 C dxy 194 -3.914865 8 C s 99 -3.882626 4 C py 39 -3.526130 2 N s 283 3.295455 11 C py 112 3.236257 4 C dxy 238 -3.163928 9 C dxy 484 -3.096097 18 O s Vector 333 Occ=0.000000D+00 E= 2.589628D+00 MO Center= 7.1D-01, 1.8D-01, 3.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 9.134497 15 O s 225 -3.580529 9 C py 368 3.275031 14 O s 252 -3.218849 10 C s 545 -3.182745 23 H s 219 -3.059048 9 C s 267 -3.031181 10 C dxy 398 -2.877267 15 O px 310 -2.806339 12 N s 430 2.811903 16 N s Vector 334 Occ=0.000000D+00 E= 2.617871D+00 MO Center= 2.7D-01, 1.4D+00, 4.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 6.583086 9 C py 194 5.451508 8 C s 397 -5.444458 15 O s 223 -5.200109 9 C s 401 -4.697853 15 O s 455 4.506381 17 O s 195 4.368883 8 C px 430 4.278013 16 N s 224 3.993755 9 C px 399 3.945445 15 O py Vector 335 Occ=0.000000D+00 E= 2.628792D+00 MO Center= 1.5D+00, 3.8D-01, 5.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 5.790713 13 O s 430 -5.249816 16 N s 455 -5.209715 17 O s 310 -4.978571 12 N s 426 3.893459 16 N s 368 3.687849 14 O s 314 3.654580 12 N s 397 -3.202012 15 O s 311 -3.019939 12 N px 10 2.855656 1 O s Vector 336 Occ=0.000000D+00 E= 2.641941D+00 MO Center= -9.7D-01, -8.3D-01, -1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.861284 2 N s 68 -6.119106 3 O s 43 -5.727724 2 N s 169 -5.401521 7 C s 10 -4.424149 1 O s 97 -3.375312 4 C s 69 -2.999883 3 O px 130 2.826987 5 C s 126 2.714928 5 C s 455 -2.378672 17 O s Vector 337 Occ=0.000000D+00 E= 2.656088D+00 MO Center= 3.2D-01, 5.7D-01, 3.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 4.901302 17 O s 39 4.232468 2 N s 339 4.115386 13 O s 428 -3.986234 16 N py 43 -3.951174 2 N s 10 -3.772287 1 O s 314 3.671857 12 N s 223 -3.634691 9 C s 195 3.563235 8 C px 368 3.254358 14 O s Vector 338 Occ=0.000000D+00 E= 2.659944D+00 MO Center= 1.6D+00, -1.6D-01, 6.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 6.709890 14 O s 312 6.518212 12 N py 339 -5.970779 13 O s 484 -3.865250 18 O s 254 -3.618643 10 C py 126 3.169613 5 C s 128 3.043162 5 C py 370 2.993746 14 O py 68 2.580462 3 O s 341 2.396792 13 O py Vector 339 Occ=0.000000D+00 E= 2.683165D+00 MO Center= -4.3D-01, 9.2D-01, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.486384 9 C s 484 7.409717 18 O s 195 -6.699001 8 C px 426 -6.370112 16 N s 368 5.256427 14 O s 427 4.915894 16 N px 312 4.580992 12 N py 254 -4.450664 10 C py 455 -3.886751 17 O s 169 3.804464 7 C s Vector 340 Occ=0.000000D+00 E= 2.692617D+00 MO Center= -1.0D+00, -2.4D+00, -4.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.112252 1 O s 40 -7.549193 2 N px 68 -7.492710 3 O s 98 6.671113 4 C px 281 -6.299931 11 C s 126 5.976191 5 C s 41 5.198919 2 N py 169 -4.833065 7 C s 12 4.049831 1 O py 69 -3.397003 3 O px Vector 341 Occ=0.000000D+00 E= 2.713903D+00 MO Center= -7.4D-01, 6.7D-01, -5.1D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.068829 8 C s 430 -7.286139 16 N s 484 -5.330390 18 O s 126 -4.756944 5 C s 97 4.355646 4 C s 459 3.970863 17 O s 223 -3.910755 9 C s 296 3.911773 11 C dxy 427 -3.829472 16 N px 314 3.629514 12 N s Vector 342 Occ=0.000000D+00 E= 2.786354D+00 MO Center= 1.4D-01, 9.1D-01, 1.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.645485 11 C s 223 5.464095 9 C s 238 4.984702 9 C dxy 97 -4.653557 4 C s 314 -4.618394 12 N s 209 3.913984 8 C dxy 257 3.834554 10 C px 252 -3.589644 10 C s 195 -3.296273 8 C px 372 3.028861 14 O s Vector 343 Occ=0.000000D+00 E= 2.802064D+00 MO Center= -4.6D-01, -1.7D+00, -1.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.918987 2 N s 281 -4.646203 11 C s 39 3.695681 2 N s 72 -3.481579 3 O s 430 -3.463533 16 N s 14 -2.895023 1 O s 128 -2.708703 5 C py 98 2.620277 4 C px 283 -2.620241 11 C py 112 2.510671 4 C dxy Vector 344 Occ=0.000000D+00 E= 2.824387D+00 MO Center= 1.6D+00, 1.8D-01, 6.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.116784 12 N s 430 -5.077149 16 N s 310 4.008898 12 N s 426 -3.888044 16 N s 253 -2.835939 10 C px 277 2.817566 11 C s 372 -2.822322 14 O s 223 -2.738070 9 C s 282 2.684009 11 C px 97 2.665770 4 C s Vector 345 Occ=0.000000D+00 E= 2.838711D+00 MO Center= 7.4D-01, -1.2D-01, 3.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -5.618521 9 C s 97 5.352807 4 C s 169 4.241955 7 C s 267 3.885467 10 C dxy 39 -3.784804 2 N s 194 3.602870 8 C s 430 3.404093 16 N s 314 3.349250 12 N s 219 3.003490 9 C s 310 2.980110 12 N s Vector 346 Occ=0.000000D+00 E= 2.903946D+00 MO Center= -4.2D-01, 2.1D-01, -2.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 6.646771 7 C s 397 5.971749 15 O s 43 5.151389 2 N s 39 4.576743 2 N s 281 -4.542617 11 C s 225 -4.322369 9 C py 426 -4.261498 16 N s 130 -4.030060 5 C s 254 -3.907516 10 C py 72 -3.683714 3 O s Vector 347 Occ=0.000000D+00 E= 2.930082D+00 MO Center= -9.7D-01, 7.8D-01, -7.2D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.220374 5 C s 169 5.758666 7 C s 426 4.885834 16 N s 397 -3.999814 15 O s 430 3.585121 16 N s 133 3.564989 5 C pz 130 -3.351448 5 C s 223 -2.997869 9 C s 488 -2.622086 18 O s 525 2.480426 21 H s Vector 348 Occ=0.000000D+00 E= 2.947102D+00 MO Center= -7.5D-02, -1.5D-01, -2.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.332282 5 C s 169 -5.800550 7 C s 430 -5.168693 16 N s 224 4.644186 9 C px 195 4.081075 8 C px 130 3.805577 5 C s 199 -3.794181 8 C px 281 -3.679017 11 C s 43 -3.472402 2 N s 133 -3.436076 5 C pz Vector 349 Occ=0.000000D+00 E= 2.979363D+00 MO Center= -4.6D-01, -9.3D-02, -8.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.994875 5 C s 281 -7.627640 11 C s 194 -6.117638 8 C s 98 5.673147 4 C px 169 -3.970065 7 C s 196 3.884639 8 C py 282 3.883746 11 C px 130 3.178980 5 C s 195 2.822220 8 C px 430 -2.780791 16 N s Vector 350 Occ=0.000000D+00 E= 3.026275D+00 MO Center= -8.8D-02, 2.7D-01, -5.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.190094 5 C s 97 -5.285137 4 C s 132 3.448971 5 C py 397 3.270843 15 O s 430 -2.753309 16 N s 99 -2.556313 4 C py 525 2.505944 21 H s 223 -2.337148 9 C s 169 -2.297157 7 C s 130 2.172123 5 C s Vector 351 Occ=0.000000D+00 E= 3.029363D+00 MO Center= 8.5D-02, 1.3D-01, -5.6D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -4.689189 16 N s 126 4.357453 5 C s 252 -3.726539 10 C s 97 -3.421771 4 C s 488 2.991488 18 O s 43 2.814857 2 N s 546 2.786879 23 H s 426 -2.764837 16 N s 128 -2.452786 5 C py 281 2.394414 11 C s Vector 352 Occ=0.000000D+00 E= 3.044165D+00 MO Center= 1.4D-01, 8.4D-01, 1.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.175682 9 C s 546 -4.547288 23 H s 254 -3.447792 10 C py 126 3.394373 5 C s 225 -2.982797 9 C py 426 -2.622817 16 N s 252 -2.332684 10 C s 196 2.223841 8 C py 545 2.137574 23 H s 99 1.940357 4 C py Vector 353 Occ=0.000000D+00 E= 3.051233D+00 MO Center= -7.0D-03, 4.7D-01, 3.9D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.447120 11 C s 126 3.482609 5 C s 283 2.843582 11 C py 132 -2.759903 5 C py 194 -2.686600 8 C s 546 2.356526 23 H s 14 -2.284979 1 O s 44 2.165463 2 N px 39 -2.080673 2 N s 254 2.057775 10 C py Vector 354 Occ=0.000000D+00 E= 3.075479D+00 MO Center= -3.6D-01, -2.9D-02, -1.1D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.170535 7 C s 126 -6.251211 5 C s 281 4.973581 11 C s 194 4.922051 8 C s 130 -3.938678 5 C s 98 -3.606175 4 C px 515 3.451809 20 H s 43 3.289742 2 N s 430 2.938707 16 N s 39 -2.916434 2 N s Vector 355 Occ=0.000000D+00 E= 3.141999D+00 MO Center= -9.7D-04, 2.1D-01, -6.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.067799 9 C s 281 4.517234 11 C s 252 -3.675048 10 C s 14 -3.330908 1 O s 97 -2.755645 4 C s 253 2.761400 10 C px 44 2.618354 2 N px 286 2.507430 11 C px 147 2.399549 6 H s 455 -2.123227 17 O s Vector 356 Occ=0.000000D+00 E= 3.161571D+00 MO Center= -2.3D-01, -4.3D-01, -3.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.759787 4 C s 281 -4.727415 11 C s 194 3.967258 8 C s 372 2.923328 14 O s 535 -2.843958 22 H s 253 -2.498415 10 C px 310 2.475900 12 N s 277 2.461854 11 C s 126 -2.369366 5 C s 147 -2.351342 6 H s Vector 357 Occ=0.000000D+00 E= 3.185298D+00 MO Center= 7.1D-02, -9.4D-02, -1.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.605164 11 C s 254 2.033038 10 C py 316 -1.957582 12 N py 126 -1.943949 5 C s 252 -1.914878 10 C s 283 1.654586 11 C py 372 -1.542886 14 O s 343 1.508331 13 O s 515 -1.502202 20 H s 197 -1.380748 8 C pz Vector 358 Occ=0.000000D+00 E= 3.205875D+00 MO Center= -5.6D-01, -1.1D-01, -4.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.949255 5 C s 97 -7.789845 4 C s 194 -6.784351 8 C s 252 -5.841138 10 C s 281 5.838676 11 C s 283 3.781292 11 C py 99 -3.568949 4 C py 165 3.315169 7 C s 14 -3.266983 1 O s 223 3.203358 9 C s Vector 359 Occ=0.000000D+00 E= 3.289720D+00 MO Center= -9.3D-01, -5.7D-02, -9.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.235998 11 C s 430 -3.607465 16 N s 147 -3.545948 6 H s 252 -3.440918 10 C s 165 -3.237794 7 C s 127 -2.677240 5 C px 223 2.667724 9 C s 169 -2.651787 7 C s 455 -2.436883 17 O s 372 -2.280142 14 O s Vector 360 Occ=0.000000D+00 E= 3.303876D+00 MO Center= -7.5D-01, 2.8D-01, -8.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.116105 16 N s 43 -4.283403 2 N s 459 -3.904094 17 O s 455 3.661770 17 O s 126 3.462277 5 C s 200 -3.180460 8 C py 72 3.149163 3 O s 488 -2.917358 18 O s 68 -2.458294 3 O s 97 -2.460652 4 C s Vector 361 Occ=0.000000D+00 E= 3.305434D+00 MO Center= -3.3D-01, -6.0D-01, -8.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.888242 5 C s 43 5.375996 2 N s 165 -4.230757 7 C s 72 -3.336995 3 O s 10 2.892302 1 O s 515 2.662942 20 H s 397 2.501822 15 O s 14 -2.268148 1 O s 314 2.249168 12 N s 98 2.236145 4 C px Vector 362 Occ=0.000000D+00 E= 3.338575D+00 MO Center= 1.3D-01, 7.2D-01, -8.6D-03, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.263768 16 N s 343 8.078162 13 O s 314 -7.414875 12 N s 455 6.357973 17 O s 459 -6.185498 17 O s 126 5.610332 5 C s 339 -5.214158 13 O s 43 5.058247 2 N s 14 -4.480484 1 O s 10 3.715354 1 O s Vector 363 Occ=0.000000D+00 E= 3.343690D+00 MO Center= 4.7D-02, -6.7D-01, -5.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.081062 2 N s 314 -6.830676 12 N s 14 -4.848409 1 O s 10 4.769544 1 O s 372 4.145076 14 O s 368 -3.977453 14 O s 339 -3.257514 13 O s 343 3.263813 13 O s 72 -3.108911 3 O s 68 2.845000 3 O s Vector 364 Occ=0.000000D+00 E= 3.370755D+00 MO Center= -2.0D-01, 4.4D-01, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.098793 17 O s 455 -7.119873 17 O s 343 6.783908 13 O s 72 6.533301 3 O s 430 -6.383362 16 N s 68 -5.503807 3 O s 339 -5.244826 13 O s 314 -5.069010 12 N s 43 -4.991710 2 N s 316 -3.541394 12 N py Vector 365 Occ=0.000000D+00 E= 3.389327D+00 MO Center= -1.3D-01, -1.4D+00, -8.4D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.360013 1 O s 72 -9.928994 3 O s 44 -6.942951 2 N px 68 6.524421 3 O s 10 -6.212169 1 O s 459 5.228913 17 O s 372 4.681341 14 O s 368 -4.648134 14 O s 488 -4.396939 18 O s 126 4.339306 5 C s Vector 366 Occ=0.000000D+00 E= 3.392819D+00 MO Center= -6.4D-01, 8.8D-01, -1.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.702242 18 O s 484 -8.407588 18 O s 430 -5.957961 16 N s 397 -5.214748 15 O s 431 5.093833 16 N px 43 4.973109 2 N s 72 -4.729322 3 O s 459 -4.207126 17 O s 68 4.120913 3 O s 372 3.878673 14 O s Vector 367 Occ=0.000000D+00 E= 3.396182D+00 MO Center= 1.1D+00, -5.7D-01, 4.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 11.527117 13 O s 372 -11.147628 14 O s 316 -9.615071 12 N py 14 8.494427 1 O s 72 -7.922576 3 O s 339 -7.961804 13 O s 368 7.554950 14 O s 488 7.133785 18 O s 10 -6.207549 1 O s 44 -6.176705 2 N px Vector 368 Occ=0.000000D+00 E= 3.408716D+00 MO Center= 2.1D-01, -4.7D-02, 1.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.378932 5 C s 314 -6.910886 12 N s 484 -6.831492 18 O s 488 6.850577 18 O s 281 5.357062 11 C s 368 -5.332427 14 O s 372 5.266012 14 O s 72 5.172708 3 O s 430 -4.633820 16 N s 43 -4.454044 2 N s Vector 369 Occ=0.000000D+00 E= 3.419536D+00 MO Center= -3.2D-01, -2.0D-01, -1.1D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.492476 17 O s 455 -6.321189 17 O s 488 -5.184987 18 O s 430 -5.096746 16 N s 72 -4.830155 3 O s 432 -4.347852 16 N py 252 4.123821 10 C s 68 4.096146 3 O s 397 -4.035594 15 O s 431 -3.889913 16 N px Vector 370 Occ=0.000000D+00 E= 3.437951D+00 MO Center= 2.4D-01, 3.6D-01, 5.0D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.193488 9 C s 397 4.111179 15 O s 343 3.960498 13 O s 225 -3.507033 9 C py 132 -3.261195 5 C py 339 -3.253331 13 O s 459 3.213631 17 O s 43 3.121568 2 N s 314 -3.111050 12 N s 196 3.002574 8 C py Vector 371 Occ=0.000000D+00 E= 3.445437D+00 MO Center= 2.2D-01, -7.1D-01, 6.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.224248 1 O s 281 6.633940 11 C s 10 -5.711522 1 O s 43 -5.693217 2 N s 372 5.056587 14 O s 314 -4.740427 12 N s 103 -3.728517 4 C py 223 3.658115 9 C s 97 -3.165460 4 C s 368 -3.068966 14 O s Vector 372 Occ=0.000000D+00 E= 3.474847D+00 MO Center= 2.9D-01, 3.5D-01, 6.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 9.710511 15 O s 194 -8.470290 8 C s 225 -5.236180 9 C py 252 -4.798176 10 C s 459 -4.687236 17 O s 430 4.602652 16 N s 281 4.541077 11 C s 196 4.333784 8 C py 223 3.987406 9 C s 455 3.950901 17 O s Vector 373 Occ=0.000000D+00 E= 3.476371D+00 MO Center= 5.4D-01, -2.5D-01, 8.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.179042 5 C s 314 4.699577 12 N s 484 -4.306678 18 O s 196 3.868458 8 C py 252 -3.763422 10 C s 488 3.757264 18 O s 343 -3.307084 13 O s 459 -3.139813 17 O s 97 -2.938209 4 C s 455 2.747743 17 O s Vector 374 Occ=0.000000D+00 E= 3.500211D+00 MO Center= -2.1D-01, -4.6D-01, -3.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.551099 11 C s 97 7.074560 4 C s 252 7.100528 10 C s 283 -5.126665 11 C py 430 -5.070063 16 N s 99 4.407973 4 C py 397 -4.119479 15 O s 194 4.051215 8 C s 253 -3.748867 10 C px 254 -3.395203 10 C py Vector 375 Occ=0.000000D+00 E= 3.510073D+00 MO Center= -2.0D-01, 1.1D-01, -1.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.989757 16 N s 223 -4.026488 9 C s 397 -3.796406 15 O s 43 -3.757721 2 N s 195 3.505388 8 C px 372 3.437943 14 O s 224 3.378586 9 C px 200 -3.063036 8 C py 488 -2.995209 18 O s 14 2.972250 1 O s Vector 376 Occ=0.000000D+00 E= 3.544296D+00 MO Center= -2.1D-01, -1.1D-01, -4.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.563665 5 C s 165 -8.276083 7 C s 169 -8.308512 7 C s 281 -5.083777 11 C s 223 -4.366683 9 C s 130 4.278712 5 C s 133 -3.102534 5 C pz 168 -2.816518 7 C pz 122 -2.520550 5 C s 43 -2.479930 2 N s Vector 377 Occ=0.000000D+00 E= 3.561121D+00 MO Center= -3.7D-01, 1.6D-01, -1.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.003084 2 N s 281 -5.602822 11 C s 223 4.269399 9 C s 169 3.390897 7 C s 165 2.790009 7 C s 397 2.487198 15 O s 126 -2.387555 5 C s 314 2.392867 12 N s 283 -2.348047 11 C py 14 -2.242502 1 O s Vector 378 Occ=0.000000D+00 E= 3.583575D+00 MO Center= -1.9D-01, 1.9D-02, -5.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.266133 7 C s 126 -6.405311 5 C s 165 6.397123 7 C s 194 4.706401 8 C s 223 -4.051564 9 C s 97 3.673829 4 C s 314 3.252420 12 N s 397 -3.169008 15 O s 130 -3.112162 5 C s 168 3.100734 7 C pz Vector 379 Occ=0.000000D+00 E= 3.602845D+00 MO Center= -6.6D-03, -2.9D-01, -1.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.034364 5 C s 252 -11.276037 10 C s 97 -7.829307 4 C s 169 -7.263685 7 C s 281 5.243780 11 C s 283 5.020941 11 C py 253 4.536251 10 C px 430 -4.421483 16 N s 225 -4.375276 9 C py 165 -4.254800 7 C s Vector 380 Occ=0.000000D+00 E= 3.628605D+00 MO Center= 7.7D-02, -2.6D-01, -2.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.401601 5 C s 252 -5.571522 10 C s 169 -4.407731 7 C s 430 -3.821836 16 N s 43 -3.632891 2 N s 196 3.233861 8 C py 127 2.878535 5 C px 99 -2.676430 4 C py 314 2.400768 12 N s 130 2.380053 5 C s Vector 381 Occ=0.000000D+00 E= 3.646049D+00 MO Center= 1.7D-01, 4.5D-02, -1.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.904379 8 C s 128 -3.414728 5 C py 97 -2.816652 4 C s 430 -2.235264 16 N s 225 1.634571 9 C py 98 1.518704 4 C px 195 -1.525775 8 C px 455 -1.517733 17 O s 99 -1.474243 4 C py 200 1.465294 8 C py Vector 382 Occ=0.000000D+00 E= 3.664304D+00 MO Center= 1.4D-01, 6.2D-01, -1.1D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.500073 9 C s 314 -5.244529 12 N s 430 -3.107183 16 N s 257 2.886985 10 C px 97 -2.664023 4 C s 99 -2.462422 4 C py 343 2.428118 13 O s 165 2.283719 7 C s 238 -2.176544 9 C dxy 39 -2.145660 2 N s Vector 383 Occ=0.000000D+00 E= 3.673541D+00 MO Center= -2.7D-01, -1.6D-01, -3.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.319366 4 C s 223 -4.215195 9 C s 281 -3.982705 11 C s 127 -3.706903 5 C px 98 3.582344 4 C px 426 2.695004 16 N s 282 2.500194 11 C px 147 -2.214509 6 H s 254 2.218003 10 C py 169 -2.110001 7 C s Vector 384 Occ=0.000000D+00 E= 3.675799D+00 MO Center= 9.9D-02, 7.9D-02, -1.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 4.417467 7 C s 97 -3.668989 4 C s 169 3.578720 7 C s 14 -2.493149 1 O s 43 2.500542 2 N s 430 2.241611 16 N s 195 2.213354 8 C px 10 2.119353 1 O s 129 2.097431 5 C pz 252 2.089700 10 C s Vector 385 Occ=0.000000D+00 E= 3.693108D+00 MO Center= 2.6D-01, -2.5D-01, -6.8D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.014734 10 C s 126 -5.920435 5 C s 281 -4.293459 11 C s 165 -3.724295 7 C s 253 -3.044174 10 C px 194 2.820084 8 C s 14 -2.674504 1 O s 127 -2.603295 5 C px 283 -2.586284 11 C py 129 -2.568524 5 C pz Vector 386 Occ=0.000000D+00 E= 3.700902D+00 MO Center= -5.8D-01, -3.1D-02, -9.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.527299 7 C s 169 4.673751 7 C s 314 -3.528264 12 N s 39 3.298818 2 N s 129 2.831187 5 C pz 196 2.764148 8 C py 97 -2.649995 4 C s 130 -2.434148 5 C s 43 2.399153 2 N s 99 2.289981 4 C py Vector 387 Occ=0.000000D+00 E= 3.715180D+00 MO Center= 1.8D-01, 8.7D-02, -4.5D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.006380 5 C s 252 -2.724718 10 C s 165 -2.709726 7 C s 225 -2.384493 9 C py 169 -2.302938 7 C s 397 2.216402 15 O s 426 -2.090816 16 N s 194 -1.945320 8 C s 253 1.829685 10 C px 535 -1.651178 22 H s Vector 388 Occ=0.000000D+00 E= 3.720082D+00 MO Center= -5.0D-01, -8.8D-02, -1.0D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.139098 4 C s 194 4.637756 8 C s 126 -3.735625 5 C s 165 -3.606611 7 C s 430 -3.442511 16 N s 252 2.547719 10 C s 515 -2.544810 20 H s 129 -2.519178 5 C pz 223 -2.512769 9 C s 169 -2.367590 7 C s Vector 389 Occ=0.000000D+00 E= 3.736573D+00 MO Center= 3.6D-02, -2.0D-01, -2.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.382536 9 C s 169 -2.896913 7 C s 127 -2.791461 5 C px 254 -2.689412 10 C py 430 -2.620627 16 N s 194 2.449167 8 C s 147 -2.383948 6 H s 252 -2.386571 10 C s 282 -2.218103 11 C px 165 -2.102279 7 C s Vector 390 Occ=0.000000D+00 E= 3.777929D+00 MO Center= -4.1D-01, -4.3D-02, -4.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.697915 10 C s 254 -3.226402 10 C py 283 -3.160574 11 C py 281 -2.304886 11 C s 282 -2.273944 11 C px 314 -2.123270 12 N s 99 2.002550 4 C py 257 1.941649 10 C px 39 1.835342 2 N s 196 1.808825 8 C py Vector 391 Occ=0.000000D+00 E= 3.783926D+00 MO Center= -9.2D-01, -3.4D-03, -1.4D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 3.709573 5 C px 430 2.868484 16 N s 166 -2.727955 7 C px 43 2.494785 2 N s 488 -2.398956 18 O s 223 -2.225156 9 C s 147 1.823220 6 H s 515 1.804933 20 H s 148 1.753004 6 H s 39 -1.628367 2 N s Vector 392 Occ=0.000000D+00 E= 3.796958D+00 MO Center= -6.9D-01, -3.3D-01, -1.2D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 4.296880 5 C py 126 2.648236 5 C s 167 -2.137415 7 C py 180 2.068500 7 C dxy 195 2.021397 8 C px 223 -1.922028 9 C s 196 1.895288 8 C py 484 -1.645813 18 O s 43 -1.592883 2 N s 281 1.416861 11 C s Vector 393 Occ=0.000000D+00 E= 3.815156D+00 MO Center= -3.9D-01, 2.1D-01, -3.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 5.294577 8 C px 98 -3.990950 4 C px 281 3.575842 11 C s 224 3.297171 9 C px 223 -3.134475 9 C s 282 -3.049339 11 C px 194 2.823882 8 C s 128 2.792014 5 C py 97 -2.713112 4 C s 197 2.678011 8 C pz Vector 394 Occ=0.000000D+00 E= 3.822951D+00 MO Center= -3.0D-02, -4.8D-01, -7.5D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.929718 9 C s 252 -6.614776 10 C s 194 -5.146284 8 C s 97 3.755559 4 C s 253 3.300674 10 C px 225 -3.188876 9 C py 98 3.030997 4 C px 283 2.957539 11 C py 397 2.899383 15 O s 195 -2.872447 8 C px Vector 395 Occ=0.000000D+00 E= 3.832862D+00 MO Center= -5.8D-01, 5.3D-02, -6.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 6.348368 5 C py 97 4.761845 4 C s 126 -3.698690 5 C s 194 -3.500516 8 C s 99 3.416384 4 C py 98 -3.389001 4 C px 196 3.245279 8 C py 430 3.220816 16 N s 283 -2.477995 11 C py 459 -1.988951 17 O s Vector 396 Occ=0.000000D+00 E= 3.862230D+00 MO Center= -4.1D-01, -3.5D-01, -4.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.508750 5 C s 97 5.407250 4 C s 535 -3.117299 22 H s 99 3.095825 4 C py 128 2.330653 5 C py 129 -2.236155 5 C pz 525 2.180126 21 H s 225 2.095058 9 C py 147 2.042208 6 H s 277 2.034341 11 C s Vector 397 Occ=0.000000D+00 E= 3.875489D+00 MO Center= -4.1D-01, -1.9D-01, -6.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -5.027299 9 C s 194 4.768541 8 C s 281 4.223362 11 C s 126 -3.262050 5 C s 254 2.546201 10 C py 97 -2.426723 4 C s 183 -2.217425 7 C dyz 252 2.219754 10 C s 505 2.157879 19 H s 296 2.088578 11 C dxy Vector 398 Occ=0.000000D+00 E= 3.895454D+00 MO Center= -4.8D-01, -6.9D-02, -3.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.548938 5 C s 252 -7.059812 10 C s 194 -5.608702 8 C s 223 4.810762 9 C s 225 -3.993257 9 C py 196 3.295865 8 C py 281 3.014527 11 C s 397 2.741406 15 O s 97 -2.726141 4 C s 122 -2.433887 5 C s Vector 399 Occ=0.000000D+00 E= 3.915293D+00 MO Center= -7.0D-01, 4.6D-02, -3.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.139393 7 C s 194 8.116018 8 C s 126 -7.051690 5 C s 97 5.371810 4 C s 223 -5.247344 9 C s 133 4.676501 5 C pz 130 -4.206696 5 C s 129 -2.998607 5 C pz 147 2.520138 6 H s 253 -2.228850 10 C px Vector 400 Occ=0.000000D+00 E= 3.920474D+00 MO Center= 2.3D-03, 3.7D-01, 6.4D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -7.023247 5 C s 97 6.894399 4 C s 169 5.764127 7 C s 194 4.374880 8 C s 397 4.234545 15 O s 225 -3.449066 9 C py 130 -3.189321 5 C s 99 2.858472 4 C py 426 -2.723162 16 N s 133 2.654559 5 C pz Vector 401 Occ=0.000000D+00 E= 3.939979D+00 MO Center= -6.7D-01, 3.3D-01, -1.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.856428 9 C s 195 -2.572931 8 C px 126 2.368875 5 C s 43 -2.157363 2 N s 252 -2.081267 10 C s 200 -2.032466 8 C py 201 1.792528 8 C pz 430 1.798643 16 N s 98 1.748449 4 C px 104 -1.747204 4 C pz Vector 402 Occ=0.000000D+00 E= 3.972640D+00 MO Center= 1.7D-01, 1.8D+00, 4.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 2.022251 8 C s 257 1.814517 10 C px 126 -1.520178 5 C s 122 1.485016 5 C s 223 -1.447132 9 C s 287 -1.329469 11 C py 296 1.313890 11 C dxy 314 -1.301914 12 N s 112 1.290007 4 C dxy 98 1.273420 4 C px Vector 403 Occ=0.000000D+00 E= 3.987953D+00 MO Center= -4.8D-01, -3.5D-01, -3.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.410448 5 C s 97 -10.209049 4 C s 194 -10.228400 8 C s 223 9.613806 9 C s 252 -9.471462 10 C s 281 6.764097 11 C s 169 -6.420564 7 C s 225 -5.472154 9 C py 253 3.888597 10 C px 133 -3.728772 5 C pz Vector 404 Occ=0.000000D+00 E= 3.996179D+00 MO Center= -5.5D-01, 1.6D-02, -5.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.100090 4 C s 126 -3.310940 5 C s 169 2.056729 7 C s 122 2.040473 5 C s 238 -1.926072 9 C dxy 282 1.910888 11 C px 145 1.899922 5 C dzz 131 1.769274 5 C px 211 -1.752344 8 C dyy 142 1.570267 5 C dxz Vector 405 Occ=0.000000D+00 E= 4.002719D+00 MO Center= 7.4D-01, 2.6D-01, -6.7D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 3.673628 9 C py 397 -2.910578 15 O s 267 -2.643332 10 C dxy 112 -2.565096 4 C dxy 401 -2.450686 15 O s 128 -2.363159 5 C py 195 -2.288803 8 C px 253 -1.961020 10 C px 281 -1.927896 11 C s 430 1.876941 16 N s Vector 406 Occ=0.000000D+00 E= 4.015091D+00 MO Center= -6.2D-01, -8.8D-02, -1.8D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.633149 11 C s 132 3.270496 5 C py 426 2.655003 16 N s 97 -2.281216 4 C s 126 2.189859 5 C s 39 -1.972007 2 N s 99 -1.820310 4 C py 194 -1.744456 8 C s 267 -1.750178 10 C dxy 98 -1.673969 4 C px Vector 407 Occ=0.000000D+00 E= 4.029965D+00 MO Center= -3.7D-01, 2.6D-01, -4.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.204725 8 C s 223 -5.459976 9 C s 126 -5.215187 5 C s 252 4.254155 10 C s 128 -3.012922 5 C py 254 2.507508 10 C py 296 2.422582 11 C dxy 144 -2.294788 5 C dyz 112 2.201606 4 C dxy 269 -1.992819 10 C dyy Vector 408 Occ=0.000000D+00 E= 4.076623D+00 MO Center= -5.5D-01, -8.5D-02, -7.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.547982 7 C s 194 -3.256106 8 C s 147 -2.701232 6 H s 238 -2.549681 9 C dxy 269 -2.330364 10 C dyy 142 -2.132489 5 C dxz 169 -2.044452 7 C s 122 1.905024 5 C s 209 -1.906089 8 C dxy 129 1.849574 5 C pz Vector 409 Occ=0.000000D+00 E= 4.085497D+00 MO Center= -2.5D-01, -3.2D-02, -2.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.324177 11 C s 238 3.251143 9 C dxy 252 -3.039925 10 C s 296 3.011510 11 C dxy 112 2.942002 4 C dxy 97 -2.857862 4 C s 196 2.761866 8 C py 427 -2.346564 16 N px 10 -2.257071 1 O s 40 2.121208 2 N px Vector 410 Occ=0.000000D+00 E= 4.112088D+00 MO Center= 7.4D-01, -1.3D+00, 2.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 2.753925 7 C s 169 2.611922 7 C s 281 2.232030 11 C s 194 -2.196226 8 C s 130 -1.831053 5 C s 254 1.716203 10 C py 97 -1.457473 4 C s 126 1.445802 5 C s 267 1.430946 10 C dxy 43 1.294733 2 N s Vector 411 Occ=0.000000D+00 E= 4.137973D+00 MO Center= 3.4D-01, -2.3D-01, 6.8D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.822311 10 C s 238 -2.739791 9 C dxy 169 -2.233771 7 C s 241 -1.862278 9 C dyz 281 -1.838227 11 C s 397 1.723674 15 O s 194 1.699051 8 C s 93 1.633369 4 C s 267 -1.630493 10 C dxy 111 1.617035 4 C dxx Vector 412 Occ=0.000000D+00 E= 4.160266D+00 MO Center= -8.0D-01, -4.4D-02, -1.0D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.861711 11 C s 97 -4.065282 4 C s 223 -3.622114 9 C s 128 2.319516 5 C py 535 2.279532 22 H s 98 -2.239172 4 C px 277 -2.059956 11 C s 169 -2.005299 7 C s 194 1.847284 8 C s 144 1.836160 5 C dyz Vector 413 Occ=0.000000D+00 E= 4.171011D+00 MO Center= -6.2D-01, -3.2D-01, -1.0D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 2.710595 10 C py 296 2.633458 11 C dxy 194 -2.416371 8 C s 535 2.310145 22 H s 169 -2.134234 7 C s 224 -2.011825 9 C px 93 -1.948952 4 C s 281 1.935273 11 C s 97 1.917940 4 C s 195 -1.746264 8 C px Vector 414 Occ=0.000000D+00 E= 4.211295D+00 MO Center= -3.5D-01, 1.2D-02, -5.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.807735 5 C s 223 -6.955436 9 C s 195 4.713393 8 C px 224 4.347592 9 C px 194 4.273383 8 C s 277 -3.502635 11 C s 269 3.353185 10 C dyy 93 3.246828 4 C s 98 3.162644 4 C px 295 -3.048511 11 C dxx Vector 415 Occ=0.000000D+00 E= 4.243687D+00 MO Center= -4.5D-01, -1.0D-01, -1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 -3.538257 22 H s 194 3.341603 8 C s 296 -2.897380 11 C dxy 126 -2.837595 5 C s 298 2.658447 11 C dyy 127 -1.953715 5 C px 112 -1.819924 4 C dxy 122 1.796916 5 C s 114 -1.782513 4 C dyy 209 -1.744408 8 C dxy Vector 416 Occ=0.000000D+00 E= 4.246073D+00 MO Center= -1.1D-01, -6.3D-02, -4.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.389696 11 C s 252 -7.677734 10 C s 223 7.447828 9 C s 277 -4.588801 11 C s 97 -3.880720 4 C s 126 -3.779393 5 C s 269 3.370231 10 C dyy 295 -2.945069 11 C dxx 248 2.891700 10 C s 219 -2.829035 9 C s Vector 417 Occ=0.000000D+00 E= 4.275676D+00 MO Center= -2.9D-01, -1.3D-01, -1.0D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.690982 11 C s 426 -1.807617 16 N s 223 -1.691351 9 C s 266 1.559578 10 C dxx 194 1.431379 8 C s 252 -1.395394 10 C s 208 -1.371133 8 C dxx 298 -1.283680 11 C dyy 167 -1.260667 7 C py 209 1.234430 8 C dxy Vector 418 Occ=0.000000D+00 E= 4.289595D+00 MO Center= -1.2D+00, -1.6D-01, -1.9D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.922987 5 C s 97 -3.161795 4 C s 252 -3.004571 10 C s 430 2.583179 16 N s 165 2.527953 7 C s 196 2.275332 8 C py 296 -2.197544 11 C dxy 535 -1.913228 22 H s 169 1.889695 7 C s 195 1.837956 8 C px Vector 419 Occ=0.000000D+00 E= 4.295144D+00 MO Center= -6.2D-01, 5.2D-02, -1.2D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 3.651382 22 H s 169 3.072849 7 C s 298 -2.940394 11 C dyy 209 2.683913 8 C dxy 127 -2.628074 5 C px 252 2.481262 10 C s 128 -2.338091 5 C py 190 2.241975 8 C s 296 2.207473 11 C dxy 277 -2.106681 11 C s Vector 420 Occ=0.000000D+00 E= 4.307221D+00 MO Center= -3.6D-01, -2.7D-02, -1.0D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.127341 10 C s 194 -2.954326 8 C s 535 1.864514 22 H s 209 -1.797072 8 C dxy 281 -1.781064 11 C s 97 1.676748 4 C s 296 1.617602 11 C dxy 248 -1.601210 10 C s 112 1.474147 4 C dxy 169 1.445609 7 C s Vector 421 Occ=0.000000D+00 E= 4.340920D+00 MO Center= -2.1D-01, -2.5D-01, -2.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -5.644109 11 C s 97 5.377785 4 C s 223 3.339417 9 C s 194 -2.164907 8 C s 426 2.150491 16 N s 252 -2.097186 10 C s 282 1.886664 11 C px 248 1.811745 10 C s 296 -1.811804 11 C dxy 98 1.776369 4 C px Vector 422 Occ=0.000000D+00 E= 4.358876D+00 MO Center= -6.5D-01, 5.6D-02, -4.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 10.709942 10 C s 194 7.838297 8 C s 223 -7.852894 9 C s 281 -7.599208 11 C s 126 -7.489108 5 C s 97 6.493232 4 C s 99 3.604093 4 C py 196 -3.523672 8 C py 225 3.485275 9 C py 127 -3.360896 5 C px Vector 423 Occ=0.000000D+00 E= 4.380820D+00 MO Center= 3.6D-01, 1.0D+00, 2.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 4.268466 23 H s 401 -3.230580 15 O s 254 -3.032410 10 C py 224 2.852442 9 C px 459 -2.113630 17 O s 282 -1.864656 11 C px 397 -1.771260 15 O s 238 1.617172 9 C dxy 223 1.567259 9 C s 128 1.502867 5 C py Vector 424 Occ=0.000000D+00 E= 4.396927D+00 MO Center= -2.8D-01, 2.5D-01, 6.5D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -2.753433 10 C s 194 2.707602 8 C s 128 -2.181235 5 C py 266 -1.536282 10 C dxx 238 1.521827 9 C dxy 240 1.481420 9 C dyy 459 -1.421422 17 O s 169 -1.304363 7 C s 14 1.244457 1 O s 316 -1.229067 12 N py Vector 425 Occ=0.000000D+00 E= 4.430968D+00 MO Center= -7.6D-01, 2.3D-01, -1.2D+00, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.297770 5 C s 97 7.734698 4 C s 281 -3.914974 11 C s 165 -3.653820 7 C s 99 3.624320 4 C py 127 -3.308090 5 C px 194 3.226461 8 C s 252 3.202538 10 C s 169 -2.846484 7 C s 546 2.742302 23 H s Vector 426 Occ=0.000000D+00 E= 4.445031D+00 MO Center= 9.6D-03, 1.1D+00, 4.8D-03, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.624586 9 C s 252 -4.276119 10 C s 281 3.676091 11 C s 194 -3.486365 8 C s 269 -2.763266 10 C dyy 129 2.577096 5 C pz 97 -2.453805 4 C s 237 2.208510 9 C dxx 225 -2.077773 9 C py 296 2.008821 11 C dxy Vector 427 Occ=0.000000D+00 E= 4.461376D+00 MO Center= -1.2D+00, 3.2D-01, -4.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.807370 8 C s 128 -5.700193 5 C py 97 -4.980605 4 C s 223 -4.789978 9 C s 196 -3.449575 8 C py 99 -2.881327 4 C py 225 2.826199 9 C py 238 -2.407950 9 C dxy 488 2.412501 18 O s 431 2.256011 16 N px Vector 428 Occ=0.000000D+00 E= 4.525081D+00 MO Center= -1.2D+00, 2.2D-01, -3.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.238276 5 C s 97 -7.013336 4 C s 194 -6.085419 8 C s 252 -5.326466 10 C s 196 4.900024 8 C py 129 4.406550 5 C pz 223 4.099677 9 C s 127 3.704046 5 C px 99 -3.637574 4 C py 122 -3.584577 5 C s Vector 429 Occ=0.000000D+00 E= 4.559781D+00 MO Center= -6.1D-01, 1.0D-01, -1.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.121212 8 C s 224 3.942029 9 C px 254 -3.350959 10 C py 223 -3.201910 9 C s 128 3.171852 5 C py 238 -2.992459 9 C dxy 98 -2.939051 4 C px 195 2.632146 8 C px 126 -2.617593 5 C s 282 -2.427881 11 C px Vector 430 Occ=0.000000D+00 E= 4.578511D+00 MO Center= 1.3D+00, -4.0D-01, 4.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 3.736254 9 C py 281 3.149448 11 C s 126 -3.113888 5 C s 254 3.123623 10 C py 196 -2.881349 8 C py 224 -2.837377 9 C px 267 -2.821368 10 C dxy 316 2.481994 12 N py 343 -2.040699 13 O s 283 1.977958 11 C py Vector 431 Occ=0.000000D+00 E= 4.613416D+00 MO Center= -2.6D-02, -1.4D-01, -8.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.144096 4 C s 252 -3.873318 10 C s 254 2.869851 10 C py 282 2.746333 11 C px 238 2.660966 9 C dxy 126 2.467208 5 C s 283 2.378697 11 C py 269 2.297509 10 C dyy 98 2.249247 4 C px 248 2.156920 10 C s Vector 432 Occ=0.000000D+00 E= 4.646569D+00 MO Center= 1.5D-01, -7.3D-01, 6.2D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 4.971778 11 C px 254 4.787796 10 C py 223 -3.660898 9 C s 97 3.479291 4 C s 112 3.260374 4 C dxy 98 2.931430 4 C px 283 2.779133 11 C py 238 -2.649188 9 C dxy 99 -2.463379 4 C py 397 2.393488 15 O s Vector 433 Occ=0.000000D+00 E= 4.709788D+00 MO Center= -2.1D-01, -5.0D-02, -2.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.886910 5 C s 281 7.576786 11 C s 194 -5.467937 8 C s 252 -5.164743 10 C s 296 -4.930569 11 C dxy 97 -4.557436 4 C s 209 3.206469 8 C dxy 122 -3.031525 5 C s 397 3.017178 15 O s 269 2.955425 10 C dyy Vector 434 Occ=0.000000D+00 E= 4.811598D+00 MO Center= -1.1D+00, -5.4D-01, -1.1D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.677467 5 C s 97 -3.325554 4 C s 194 -3.227894 8 C s 223 2.380390 9 C s 122 -2.301628 5 C s 281 2.302473 11 C s 169 2.285553 7 C s 238 2.272817 9 C dxy 209 2.168338 8 C dxy 296 -2.059737 11 C dxy Vector 435 Occ=0.000000D+00 E= 4.841486D+00 MO Center= 8.2D-01, -1.6D-01, 1.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.619397 5 C s 535 3.911017 22 H s 298 -2.961152 11 C dyy 266 2.843529 10 C dxx 248 2.647757 10 C s 277 -2.317581 11 C s 430 2.205129 16 N s 296 2.136198 11 C dxy 426 -2.097183 16 N s 122 -2.066685 5 C s Vector 436 Occ=0.000000D+00 E= 4.880277D+00 MO Center= -1.1D+00, 1.6D-01, -2.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.215920 16 N s 126 -2.242182 5 C s 39 -2.034681 2 N s 114 1.882869 4 C dyy 211 -1.818591 8 C dyy 296 1.775107 11 C dxy 535 1.774623 22 H s 97 1.727099 4 C s 112 1.689743 4 C dxy 190 -1.660462 8 C s Vector 437 Occ=0.000000D+00 E= 4.927823D+00 MO Center= 7.3D-01, -2.2D-01, 1.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.199324 12 N s 426 -3.235094 16 N s 39 -2.187736 2 N s 97 1.925505 4 C s 281 -1.777600 11 C s 112 1.768573 4 C dxy 194 1.715645 8 C s 269 -1.713386 10 C dyy 296 1.692587 11 C dxy 196 1.539180 8 C py Vector 438 Occ=0.000000D+00 E= 4.979416D+00 MO Center= 7.9D-01, -7.3D-02, 3.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.571062 4 C s 223 -2.012465 9 C s 195 1.648219 8 C px 310 1.627504 12 N s 253 -1.484861 10 C px 426 1.357411 16 N s 224 1.310716 9 C px 281 -1.315672 11 C s 322 1.230566 12 N dyz 328 -1.227098 12 N dyz Vector 439 Occ=0.000000D+00 E= 4.987700D+00 MO Center= -2.9D-01, -1.0D+00, -6.8D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.024490 5 C s 281 -1.487040 11 C s 194 -1.428355 8 C s 49 -1.007913 2 N dxz 55 0.984124 2 N dxz 169 -0.988502 7 C s 161 0.906881 7 C s 223 0.873379 9 C s 254 -0.861958 10 C py 165 -0.838328 7 C s Vector 440 Occ=0.000000D+00 E= 5.002297D+00 MO Center= 1.7D+00, -6.1D-01, 5.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.901563 11 C s 169 -1.961111 7 C s 223 -1.569239 9 C s 254 1.428989 10 C py 320 -1.322407 12 N dxz 224 -1.264529 9 C px 326 1.270743 12 N dxz 97 -1.237639 4 C s 98 -1.222384 4 C px 130 1.196161 5 C s Vector 441 Occ=0.000000D+00 E= 5.017179D+00 MO Center= 1.8D-02, 7.3D-01, 1.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 2.043755 12 N s 281 -1.810135 11 C s 223 -1.736693 9 C s 194 1.525057 8 C s 98 1.347037 4 C px 253 -1.313630 10 C px 195 1.227219 8 C px 126 1.187345 5 C s 282 1.147360 11 C px 224 1.092705 9 C px Vector 442 Occ=0.000000D+00 E= 5.020421D+00 MO Center= -5.5D-01, -1.7D+00, -2.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.940744 9 C s 51 -1.506123 2 N dyz 254 -1.395726 10 C py 57 1.373378 2 N dyz 126 -1.145767 5 C s 99 1.034324 4 C py 97 1.010906 4 C s 283 -0.993642 11 C py 113 0.908120 4 C dxz 525 0.858928 21 H s Vector 443 Occ=0.000000D+00 E= 5.037339D+00 MO Center= -1.3D+00, 1.6D+00, -1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.496849 8 C s 438 1.468315 16 N dyz 444 -1.361164 16 N dyz 128 1.249322 5 C py 43 -0.815379 2 N s 169 -0.796830 7 C s 223 -0.771614 9 C s 132 -0.756938 5 C py 208 -0.750113 8 C dxx 144 0.739371 5 C dyz Vector 444 Occ=0.000000D+00 E= 5.124709D+00 MO Center= 3.7D-01, -1.0D+00, 1.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.689332 4 C dxy 296 2.523637 11 C dxy 281 -2.418235 11 C s 126 -2.353056 5 C s 39 2.244783 2 N s 430 2.111139 16 N s 343 1.717429 13 O s 287 1.538314 11 C py 535 1.545261 22 H s 122 1.440141 5 C s Vector 445 Occ=0.000000D+00 E= 5.135174D+00 MO Center= -6.0D-01, 1.8D+00, 3.7D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.603568 5 C s 281 1.533438 11 C s 112 -1.356086 4 C dxy 296 -1.334286 11 C dxy 454 -1.221417 17 O pz 39 -1.146575 2 N s 287 -1.004543 11 C py 14 0.995947 1 O s 450 0.972838 17 O pz 43 -0.889525 2 N s Vector 446 Occ=0.000000D+00 E= 5.143791D+00 MO Center= 1.0D+00, -9.7D-01, 5.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.236281 9 C s 194 -1.126426 8 C s 133 -1.111432 5 C pz 372 -1.085954 14 O s 126 -1.058060 5 C s 316 -1.059977 12 N py 228 0.897943 9 C px 343 0.837462 13 O s 9 -0.781929 1 O pz 367 0.736413 14 O pz Vector 447 Occ=0.000000D+00 E= 5.150444D+00 MO Center= 9.3D-01, -1.1D+00, 3.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.449891 2 N s 257 1.425508 10 C px 459 1.344972 17 O s 296 1.110968 11 C dxy 112 1.099429 4 C dxy 281 -1.095373 11 C s 98 1.084761 4 C px 250 1.011059 10 C py 267 -1.008823 10 C dxy 132 -0.961695 5 C py Vector 448 Occ=0.000000D+00 E= 5.155524D+00 MO Center= 2.0D+00, -6.5D-01, 7.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.943317 9 C s 426 -1.535558 16 N s 39 1.425614 2 N s 250 1.198481 10 C py 238 1.154573 9 C dxy 267 -1.141461 10 C dxy 72 -1.062778 3 O s 254 -1.065778 10 C py 459 1.034935 17 O s 43 1.027153 2 N s Vector 449 Occ=0.000000D+00 E= 5.159991D+00 MO Center= -1.8D+00, -6.9D-01, -8.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.337271 5 C py 103 1.255528 4 C py 98 -1.133139 4 C px 104 1.046458 4 C pz 223 1.051668 9 C s 67 1.022728 3 O pz 14 -0.945171 1 O s 310 -0.948075 12 N s 44 0.884962 2 N px 431 -0.871752 16 N px Vector 450 Occ=0.000000D+00 E= 5.168059D+00 MO Center= 1.7D+00, 5.0D-01, 5.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.629621 2 N s 314 2.460295 12 N s 296 2.425000 11 C dxy 112 2.014076 4 C dxy 343 -1.965732 13 O s 97 -1.529624 4 C s 257 -1.486978 10 C px 250 1.319527 10 C py 316 1.300434 12 N py 286 1.282380 11 C px Vector 451 Occ=0.000000D+00 E= 5.173578D+00 MO Center= -1.8D+00, 5.0D-01, -7.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.296378 9 C s 238 1.084410 9 C dxy 343 1.053376 13 O s 316 -1.021607 12 N py 483 0.942661 18 O pz 128 -0.922583 5 C py 126 0.907387 5 C s 147 0.900235 6 H s 209 0.895467 8 C dxy 72 -0.866071 3 O s Vector 452 Occ=0.000000D+00 E= 5.180145D+00 MO Center= 8.1D-01, 3.1D-01, 4.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -3.119654 16 N s 126 2.841687 5 C s 223 2.552482 9 C s 238 2.421424 9 C dxy 252 -2.405473 10 C s 195 -1.918970 8 C px 169 -1.822058 7 C s 267 -1.828513 10 C dxy 250 1.803786 10 C py 254 1.739529 10 C py Vector 453 Occ=0.000000D+00 E= 5.187290D+00 MO Center= -7.6D-01, -1.2D-01, -2.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 2.010648 11 C dxy 238 -1.714554 9 C dxy 169 1.697448 7 C s 130 -1.636345 5 C s 165 -1.495888 7 C s 209 -1.421239 8 C dxy 112 1.409872 4 C dxy 269 -1.416186 10 C dyy 343 -1.400058 13 O s 223 -1.269815 9 C s Vector 454 Occ=0.000000D+00 E= 5.201616D+00 MO Center= -8.0D-01, -7.5D-01, -4.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.485760 5 C s 72 2.788091 3 O s 44 2.298622 2 N px 43 -2.005152 2 N s 122 -1.464626 5 C s 431 1.366814 16 N px 102 -1.313782 4 C px 228 1.312473 9 C px 54 1.267803 2 N dxy 194 -1.252930 8 C s Vector 455 Occ=0.000000D+00 E= 5.215764D+00 MO Center= -8.7D-01, 1.0D+00, -7.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.854197 16 N s 169 3.277137 7 C s 488 -2.771061 18 O s 126 -2.647713 5 C s 199 2.528068 8 C px 130 -2.205242 5 C s 133 1.779257 5 C pz 287 -1.748503 11 C py 343 1.718136 13 O s 257 1.636979 10 C px Vector 456 Occ=0.000000D+00 E= 5.227600D+00 MO Center= -4.4D-01, -5.7D-01, -1.0D+00, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.751725 2 N s 169 3.344971 7 C s 102 2.614547 4 C px 72 -2.402608 3 O s 343 2.231187 13 O s 316 -2.007175 12 N py 130 -1.994008 5 C s 132 1.732021 5 C py 133 1.694976 5 C pz 488 1.699129 18 O s Vector 457 Occ=0.000000D+00 E= 5.232554D+00 MO Center= 1.5D-02, -1.1D+00, -1.6D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.434714 1 O s 72 -3.169476 3 O s 44 -3.128563 2 N px 132 2.742371 5 C py 343 2.302211 13 O s 45 2.282811 2 N py 126 -2.258711 5 C s 286 -2.151844 11 C px 488 1.886368 18 O s 316 -1.862335 12 N py Vector 458 Occ=0.000000D+00 E= 5.255250D+00 MO Center= 1.4D+00, -5.1D-01, 7.1D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -3.907560 14 O s 430 -3.879347 16 N s 14 3.690774 1 O s 314 3.529133 12 N s 43 -3.044702 2 N s 459 2.994791 17 O s 316 -2.915857 12 N py 286 -2.492343 11 C px 44 -2.377905 2 N px 200 2.294218 8 C py Vector 459 Occ=0.000000D+00 E= 5.267346D+00 MO Center= 2.3D-01, 1.3D+00, 3.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.550521 8 C s 459 3.156089 17 O s 430 -2.558539 16 N s 224 2.506862 9 C px 126 -2.203459 5 C s 314 -2.206513 12 N s 372 1.920855 14 O s 195 1.895722 8 C px 432 -1.723400 16 N py 254 -1.640725 10 C py Vector 460 Occ=0.000000D+00 E= 5.280944D+00 MO Center= -1.8D+00, 1.4D+00, -8.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 4.575891 18 O s 430 -3.936263 16 N s 431 3.434874 16 N px 132 2.288949 5 C py 199 -1.941198 8 C px 43 1.829771 2 N s 228 1.714348 9 C px 459 -1.696744 17 O s 72 -1.591236 3 O s 131 -1.530912 5 C px Vector 461 Occ=0.000000D+00 E= 5.295033D+00 MO Center= -1.3D+00, -1.3D+00, -9.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.312865 2 N s 72 -3.672340 3 O s 126 2.981237 5 C s 223 -2.501491 9 C s 44 -2.317919 2 N px 102 2.070299 4 C px 430 -1.742623 16 N s 114 1.731869 4 C dyy 296 1.736671 11 C dxy 426 1.731507 16 N s Vector 462 Occ=0.000000D+00 E= 5.371365D+00 MO Center= 4.7D-01, -6.4D-01, 2.0D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.185097 5 C s 310 -5.633666 12 N s 39 -5.242586 2 N s 281 3.771962 11 C s 426 -3.546683 16 N s 223 3.185332 9 C s 122 -3.107196 5 C s 269 2.775988 10 C dyy 277 -2.556186 11 C s 248 2.195976 10 C s Vector 463 Occ=0.000000D+00 E= 5.519298D+00 MO Center= -5.5D-01, -8.7D-01, -1.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.138787 2 N s 426 -6.963138 16 N s 223 5.973692 9 C s 310 -4.720827 12 N s 225 -3.926718 9 C py 99 3.806036 4 C py 196 3.494353 8 C py 253 2.859976 10 C px 254 -2.654044 10 C py 43 -2.565950 2 N s Vector 464 Occ=0.000000D+00 E= 5.529647D+00 MO Center= 2.1D-01, 9.3D-01, 3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 9.088688 16 N s 310 -7.377466 12 N s 253 3.513998 10 C px 281 3.493132 11 C s 194 -3.367540 8 C s 196 -2.838230 8 C py 224 -2.444637 9 C px 422 -2.125496 16 N s 248 2.056558 10 C s 39 2.030364 2 N s Vector 465 Occ=0.000000D+00 E= 5.583807D+00 MO Center= 8.7D-01, -4.1D-01, 3.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.033427 7 C s 253 -2.870165 10 C px 252 2.699619 10 C s 281 -2.609058 11 C s 126 -2.476073 5 C s 97 2.207600 4 C s 194 2.194652 8 C s 310 2.129602 12 N s 311 -2.130454 12 N px 223 -1.990633 9 C s Vector 466 Occ=0.000000D+00 E= 5.589750D+00 MO Center= 5.6D-01, -1.7D-02, 3.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 2.567458 10 C dxy 325 2.576160 12 N dxy 223 -1.981397 9 C s 310 1.923807 12 N s 253 -1.581554 10 C px 112 -1.489509 4 C dxy 128 1.426887 5 C py 426 -1.374123 16 N s 54 -1.251279 2 N dxy 252 1.128044 10 C s Vector 467 Occ=0.000000D+00 E= 5.649914D+00 MO Center= -7.1D-01, 1.5D+00, 1.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 -2.874091 16 N dxy 430 2.695539 16 N s 196 -2.342152 8 C py 281 2.273599 11 C s 428 -2.229069 16 N py 209 2.051850 8 C dxy 195 1.825756 8 C px 427 1.704213 16 N px 253 1.558516 10 C px 169 1.408453 7 C s Vector 468 Occ=0.000000D+00 E= 5.658132D+00 MO Center= -2.0D-02, -1.9D+00, -1.7D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.201222 9 C s 54 2.461938 2 N dxy 99 2.284700 4 C py 41 2.136709 2 N py 253 2.131308 10 C px 112 -1.981434 4 C dxy 195 -1.689248 8 C px 194 -1.622705 8 C s 311 1.571681 12 N px 252 -1.485306 10 C s Vector 469 Occ=0.000000D+00 E= 5.764249D+00 MO Center= 5.8D-01, 8.4D-01, 4.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 4.515749 10 C dxy 325 3.508091 12 N dxy 126 3.464083 5 C s 209 2.990249 8 C dxy 225 -2.462665 9 C py 238 2.189573 9 C dxy 97 -2.091172 4 C s 43 1.906731 2 N s 223 -1.866353 9 C s 443 1.851024 16 N dyy Vector 470 Occ=0.000000D+00 E= 5.795618D+00 MO Center= -8.5D-01, -1.0D+00, -2.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.854118 5 C s 112 -4.163842 4 C dxy 194 -3.365502 8 C s 122 -3.287459 5 C s 296 -3.301493 11 C dxy 196 2.247382 8 C py 97 -2.075353 4 C s 54 -2.043995 2 N dxy 145 -2.008375 5 C dzz 252 -1.946983 10 C s Vector 471 Occ=0.000000D+00 E= 5.984455D+00 MO Center= 8.4D-01, 2.2D+00, 7.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 4.035683 9 C py 252 3.964023 10 C s 196 -3.441223 8 C py 426 2.591317 16 N s 223 -2.278800 9 C s 401 -2.213206 15 O s 254 2.065507 10 C py 546 2.030063 23 H s 126 -1.984379 5 C s 253 -1.860640 10 C px Vector 472 Occ=0.000000D+00 E= 6.235558D+00 MO Center= -1.2D-01, 2.2D+00, 4.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.454531 8 C s 252 1.995071 10 C s 223 -1.895142 9 C s 238 -1.904115 9 C dxy 224 1.890745 9 C px 426 1.691690 16 N s 195 1.521180 8 C px 196 -1.448868 8 C py 395 -1.389132 15 O py 221 -1.379921 9 C py Vector 473 Occ=0.000000D+00 E= 6.335638D+00 MO Center= -2.3D-01, 1.9D+00, 3.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 2.692564 8 C dxy 238 2.127243 9 C dxy 252 -2.057069 10 C s 430 -1.808445 16 N s 441 -1.595585 16 N dxy 281 1.504221 11 C s 210 1.496628 8 C dxz 424 -1.417007 16 N py 223 1.356356 9 C s 395 1.290027 15 O py Vector 474 Occ=0.000000D+00 E= 6.366937D+00 MO Center= 9.4D-01, -8.4D-01, 3.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 2.565081 9 C dxy 269 2.576114 10 C dyy 126 2.276500 5 C s 194 -2.217808 8 C s 223 2.132103 9 C s 112 -1.832625 4 C dxy 209 1.820196 8 C dxy 39 1.795364 2 N s 277 -1.749862 11 C s 122 -1.660715 5 C s Vector 475 Occ=0.000000D+00 E= 6.383810D+00 MO Center= 6.6D-01, -1.6D+00, 2.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.699821 2 N s 327 -1.500825 12 N dyy 269 1.412621 10 C dyy 97 -1.270020 4 C s 310 1.239857 12 N s 54 -1.212156 2 N dxy 53 1.183382 2 N dxx 39 -1.151161 2 N s 126 1.135339 5 C s 65 -1.115932 3 O px Vector 476 Occ=0.000000D+00 E= 6.479270D+00 MO Center= -1.7D+00, 1.9D+00, -1.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.850417 16 N px 481 1.739813 18 O px 488 1.454216 18 O s 440 -1.370700 16 N dxx 498 1.330116 18 O dxx 459 -1.139164 17 O s 223 1.059059 9 C s 500 0.978484 18 O dxz 196 -0.968728 8 C py 427 0.923434 16 N px Vector 477 Occ=0.000000D+00 E= 6.505187D+00 MO Center= 3.6D-01, -1.3D+00, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 1.423730 12 N py 36 1.377531 2 N px 325 1.324473 12 N dxy 98 -1.172573 4 C px 14 -1.001477 1 O s 254 -0.990995 10 C py 40 0.955686 2 N px 8 -0.949108 1 O py 65 0.931740 3 O px 337 0.923060 13 O py Vector 478 Occ=0.000000D+00 E= 6.519178D+00 MO Center= 1.3D+00, -1.3D+00, 4.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 1.805082 12 N py 325 1.742861 12 N dxy 126 1.586845 5 C s 281 -1.585870 11 C s 254 -1.319210 10 C py 98 1.275451 4 C px 36 -1.226033 2 N px 337 1.083121 13 O py 277 -1.075915 11 C s 343 -1.067519 13 O s Vector 479 Occ=0.000000D+00 E= 6.858798D+00 MO Center= -7.0D-01, -3.5D+00, -2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.151493 1 O dxz 22 0.815786 1 O dyz 223 0.633257 9 C s 26 -0.562145 1 O dxz 18 -0.555392 1 O dxx 23 0.534829 1 O dzz 80 -0.523669 3 O dyz 97 -0.473680 4 C s 126 0.450406 5 C s 169 -0.418871 7 C s Vector 480 Occ=0.000000D+00 E= 6.867303D+00 MO Center= 3.2D+00, -7.7D-01, 1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 1.137038 14 O dxz 310 1.020960 12 N s 380 0.963155 14 O dyz 314 0.807967 12 N s 351 0.658085 13 O dyz 97 0.595455 4 C s 253 -0.578348 10 C px 384 -0.567192 14 O dxz 252 -0.518858 10 C s 376 -0.494347 14 O dxx Vector 481 Occ=0.000000D+00 E= 6.874083D+00 MO Center= -6.1D-01, 2.9D+00, 4.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.199660 17 O dxz 126 0.936832 5 C s 169 -0.831810 7 C s 407 0.701727 15 O dxz 471 -0.598774 17 O dxz 467 -0.572604 17 O dyz 281 0.555723 11 C s 409 -0.507551 15 O dyz 133 -0.456246 5 C pz 463 -0.432726 17 O dxx Vector 482 Occ=0.000000D+00 E= 6.894432D+00 MO Center= -1.9D+00, -1.6D+00, -6.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.408198 3 O dyz 128 0.759563 5 C py 86 -0.724518 3 O dyz 98 -0.636757 4 C px 496 0.560369 18 O dyz 22 0.557219 1 O dyz 194 -0.551987 8 C s 77 -0.531454 3 O dxy 43 -0.415127 2 N s 200 0.394773 8 C py Vector 483 Occ=0.000000D+00 E= 6.902734D+00 MO Center= -1.8D+00, 8.5D-01, -3.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.442662 11 C s 169 1.315730 7 C s 252 -1.202166 10 C s 496 -1.073053 18 O dyz 97 -0.919857 4 C s 80 0.849707 3 O dyz 126 0.815966 5 C s 223 0.752493 9 C s 130 -0.725414 5 C s 131 0.684704 5 C px Vector 484 Occ=0.000000D+00 E= 6.903873D+00 MO Center= 2.7D+00, 6.6D-01, 8.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.444288 11 C s 349 1.184712 13 O dxz 546 -0.937556 23 H s 223 -0.850603 9 C s 254 0.725822 10 C py 401 0.703896 15 O s 351 -0.699943 13 O dyz 312 -0.650779 12 N py 378 0.633205 14 O dxz 355 -0.594476 13 O dxz Vector 485 Occ=0.000000D+00 E= 6.958984D+00 MO Center= 2.8D+00, 4.1D-02, 8.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 2.449385 12 N s 126 -1.924473 5 C s 252 -1.126271 10 C s 253 -1.022726 10 C px 43 0.923957 2 N s 257 -0.913962 10 C px 310 0.916969 12 N s 535 -0.873790 22 H s 349 -0.755585 13 O dxz 296 -0.723194 11 C dxy Vector 486 Occ=0.000000D+00 E= 6.970276D+00 MO Center= -1.0D-01, -3.0D+00, -1.5D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.452102 2 N s 281 2.264580 11 C s 253 1.563235 10 C px 252 -1.529599 10 C s 194 -1.396536 8 C s 97 -1.378246 4 C s 126 -1.120898 5 C s 223 1.057288 9 C s 20 -0.990214 1 O dxz 40 0.934722 2 N px Vector 487 Occ=0.000000D+00 E= 6.992593D+00 MO Center= 2.6D+00, -7.1D-01, 9.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.993985 11 C s 223 -2.191361 9 C s 97 -1.864840 4 C s 312 -1.468979 12 N py 254 1.378692 10 C py 98 -1.369795 4 C px 43 1.303157 2 N s 128 1.306868 5 C py 195 1.104285 8 C px 339 1.044923 13 O s Vector 488 Occ=0.000000D+00 E= 7.025969D+00 MO Center= -2.0D+00, 2.0D+00, -2.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -2.242236 9 C s 165 2.217299 7 C s 430 2.187880 16 N s 195 1.721110 8 C px 169 1.711294 7 C s 99 -1.421139 4 C py 98 1.399628 4 C px 129 1.272592 5 C pz 128 -1.187883 5 C py 426 1.147708 16 N s Vector 489 Occ=0.000000D+00 E= 7.035850D+00 MO Center= -1.5D+00, -1.6D+00, -4.7D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.624908 11 C s 98 -1.864482 4 C px 165 -1.815708 7 C s 196 -1.672703 8 C py 169 -1.616491 7 C s 194 1.417205 8 C s 254 1.409694 10 C py 129 -1.393034 5 C pz 128 -1.254530 5 C py 41 -1.161350 2 N py Vector 490 Occ=0.000000D+00 E= 7.041496D+00 MO Center= -1.8D+00, 1.7D+00, -1.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 2.375857 5 C py 223 1.706325 9 C s 169 -1.492632 7 C s 99 1.474004 4 C py 194 -1.412830 8 C s 196 1.398910 8 C py 430 -1.333535 16 N s 225 -1.283133 9 C py 254 -1.064742 10 C py 496 1.056387 18 O dyz Vector 491 Occ=0.000000D+00 E= 7.053541D+00 MO Center= -1.4D+00, -2.8D+00, -5.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.725026 5 C py 196 1.124477 8 C py 22 -1.045714 1 O dyz 194 -0.894203 8 C s 97 0.863821 4 C s 281 -0.755671 11 C s 99 0.712596 4 C py 254 -0.712512 10 C py 28 0.706169 1 O dyz 81 0.683097 3 O dzz Vector 492 Occ=0.000000D+00 E= 7.059259D+00 MO Center= 3.1D+00, -4.6D-01, 1.1D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 380 0.979526 14 O dyz 349 0.891160 13 O dxz 351 0.759946 13 O dyz 386 -0.719648 14 O dyz 281 0.664543 11 C s 328 -0.659551 12 N dyz 252 0.650092 10 C s 378 -0.644199 14 O dxz 377 -0.634953 14 O dxy 310 -0.628613 12 N s Vector 493 Occ=0.000000D+00 E= 7.074662D+00 MO Center= -1.3D+00, 2.4D+00, 9.5D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 467 0.895946 17 O dyz 494 -0.883893 18 O dxz 409 -0.602192 15 O dyz 473 -0.593851 17 O dyz 500 0.582748 18 O dxz 169 0.528511 7 C s 497 -0.482598 18 O dzz 429 -0.453570 16 N pz 415 0.419739 15 O dyz 464 -0.416164 17 O dxy Vector 494 Occ=0.000000D+00 E= 7.087441D+00 MO Center= -1.0D+00, -2.5D+00, -3.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -1.023907 7 C s 78 0.992352 3 O dxz 22 0.840968 1 O dyz 165 -0.710567 7 C s 84 -0.667143 3 O dxz 20 -0.659744 1 O dxz 223 -0.651125 9 C s 281 0.623054 11 C s 100 -0.609969 4 C pz 133 -0.609287 5 C pz Vector 495 Occ=0.000000D+00 E= 7.101186D+00 MO Center= 8.5D-01, 1.8D+00, 7.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.113417 7 C s 281 -1.069944 11 C s 409 1.054982 15 O dyz 126 0.935451 5 C s 415 -0.762451 15 O dyz 130 -0.752448 5 C s 406 -0.713425 15 O dxy 133 0.696275 5 C pz 407 0.675919 15 O dxz 43 0.665450 2 N s Vector 496 Occ=0.000000D+00 E= 7.107238D+00 MO Center= 2.1D+00, 7.0D-01, 8.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 2.498908 10 C py 281 2.499005 11 C s 223 -1.892012 9 C s 224 -1.088279 9 C px 225 1.063811 9 C py 283 1.016035 11 C py 351 0.881098 13 O dyz 312 -0.874620 12 N py 128 -0.854038 5 C py 380 -0.833137 14 O dyz Vector 497 Occ=0.000000D+00 E= 7.111307D+00 MO Center= 5.6D-01, 1.7D+00, 5.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.709677 9 C s 254 -1.498468 10 C py 281 -1.317817 11 C s 407 0.922195 15 O dxz 351 -0.653110 13 O dyz 465 -0.646829 17 O dxz 413 -0.640909 15 O dxz 225 -0.630778 9 C py 494 0.589119 18 O dxz 380 0.496935 14 O dyz Vector 498 Occ=0.000000D+00 E= 7.176137D+00 MO Center= 2.1D+00, -8.5D-01, 6.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 312 -0.795837 12 N py 128 -0.787938 5 C py 97 0.782943 4 C s 195 -0.633288 8 C px 350 0.624425 13 O dyy 77 0.606653 3 O dxy 379 -0.564999 14 O dyy 165 -0.543097 7 C s 98 0.534192 4 C px 377 -0.528259 14 O dxy Vector 499 Occ=0.000000D+00 E= 7.187536D+00 MO Center= -2.5D-01, -2.3D+00, -1.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.000362 11 C s 97 -1.589707 4 C s 126 1.432983 5 C s 283 1.283692 11 C py 252 -1.213663 10 C s 128 -1.139503 5 C py 99 -1.117926 4 C py 77 1.101379 3 O dxy 196 -1.016855 8 C py 254 1.017443 10 C py Vector 500 Occ=0.000000D+00 E= 7.203349D+00 MO Center= -1.6D+00, 2.6D+00, 1.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.730818 8 C s 493 1.276092 18 O dxy 128 -1.246452 5 C py 464 -1.103702 17 O dxy 499 -0.945797 18 O dxy 470 0.852101 17 O dxy 455 -0.798508 17 O s 281 -0.764166 11 C s 224 0.760218 9 C px 97 -0.749784 4 C s Vector 501 Occ=0.000000D+00 E= 7.264911D+00 MO Center= -8.2D-01, 2.7D+00, 3.8D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.271982 16 N s 455 -1.980662 17 O s 238 1.168727 9 C dxy 195 1.127890 8 C px 126 0.938124 5 C s 223 -0.920285 9 C s 209 0.810777 8 C dxy 474 0.803529 17 O dzz 43 0.785849 2 N s 465 0.770985 17 O dxz Vector 502 Occ=0.000000D+00 E= 7.310539D+00 MO Center= 1.3D+00, -4.7D-01, 5.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 2.176435 12 N s 39 1.819604 2 N s 311 -1.716185 12 N px 169 1.610870 7 C s 253 -1.525193 10 C px 281 -1.446465 11 C s 43 1.309765 2 N s 430 1.296778 16 N s 314 1.268226 12 N s 41 1.254062 2 N py Vector 503 Occ=0.000000D+00 E= 7.345594D+00 MO Center= 3.3D-01, -1.8D+00, 8.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.392697 2 N s 310 -3.730925 12 N s 97 -3.018595 4 C s 99 2.896025 4 C py 223 2.877678 9 C s 253 2.675814 10 C px 41 2.011758 2 N py 43 1.898322 2 N s 282 -1.864231 11 C px 311 1.749630 12 N px Vector 504 Occ=0.000000D+00 E= 7.354903D+00 MO Center= -8.7D-01, 2.0D+00, 2.0D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 3.662732 16 N s 426 3.539646 16 N s 194 -2.753519 8 C s 397 2.439930 15 O s 195 2.263053 8 C px 281 2.258194 11 C s 428 -2.170902 16 N py 310 -1.973787 12 N s 196 -1.607771 8 C py 39 -1.561826 2 N s Vector 505 Occ=0.000000D+00 E= 7.485531D+00 MO Center= 5.9D-01, 2.0D+00, 6.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.085526 15 O s 426 -4.769431 16 N s 225 -4.695471 9 C py 252 -4.510496 10 C s 196 3.550381 8 C py 398 -2.503020 15 O px 219 -2.429315 9 C s 223 2.341030 9 C s 240 -2.302306 9 C dyy 545 -2.133893 23 H s Vector 506 Occ=0.000000D+00 E= 7.513274D+00 MO Center= 3.7D-01, 1.6D+00, 4.9D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 4.776913 15 O s 223 3.858170 9 C s 225 -3.739490 9 C py 126 3.378651 5 C s 253 3.058175 10 C px 281 3.018056 11 C s 194 -2.858580 8 C s 196 2.716989 8 C py 252 -2.417319 10 C s 484 -2.214156 18 O s Vector 507 Occ=0.000000D+00 E= 7.518114D+00 MO Center= 9.7D-01, -1.4D+00, 4.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 3.858264 14 O s 281 -2.776967 11 C s 312 2.693337 12 N py 43 2.407669 2 N s 68 2.292204 3 O s 254 -2.199117 10 C py 339 -1.708947 13 O s 430 -1.539072 16 N s 370 1.503061 14 O py 223 1.418433 9 C s Vector 508 Occ=0.000000D+00 E= 7.527482D+00 MO Center= 8.4D-01, -1.4D+00, 3.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 2.729034 14 O s 43 -2.383194 2 N s 314 2.329630 12 N s 10 -2.181129 1 O s 68 -2.124271 3 O s 339 1.649742 13 O s 311 -1.532496 12 N px 253 -1.500303 10 C px 41 -1.441635 2 N py 370 1.325383 14 O py Vector 509 Occ=0.000000D+00 E= 7.537207D+00 MO Center= 1.3D+00, 4.4D-01, 5.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 3.750898 13 O s 312 -3.073044 12 N py 254 2.777011 10 C py 223 -2.426212 9 C s 368 -2.258661 14 O s 10 2.220105 1 O s 455 -2.198789 17 O s 225 2.176148 9 C py 397 -2.047729 15 O s 426 1.866775 16 N s Vector 510 Occ=0.000000D+00 E= 7.563671D+00 MO Center= -1.0D+00, -4.5D-01, -1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.457437 9 C s 68 -3.818746 3 O s 10 3.646374 1 O s 281 -3.482438 11 C s 98 3.225192 4 C px 40 -3.109537 2 N px 484 3.092266 18 O s 455 -3.061048 17 O s 195 -2.872775 8 C px 427 2.274345 16 N px Vector 511 Occ=0.000000D+00 E= 7.582000D+00 MO Center= -1.5D+00, 2.7D-01, -1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.430783 5 C s 281 -4.096236 11 C s 455 4.070578 17 O s 484 -4.065201 18 O s 223 -4.025388 9 C s 98 3.852690 4 C px 195 3.725097 8 C px 10 3.674755 1 O s 427 -3.569697 16 N px 68 -3.409342 3 O s Vector 512 Occ=0.000000D+00 E= 7.663287D+00 MO Center= -1.2D-02, 2.6D+00, 5.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -2.867691 16 N s 484 -2.859600 18 O s 194 2.826506 8 C s 427 -2.292682 16 N px 126 2.179724 5 C s 238 1.884901 9 C dxy 223 -1.854397 9 C s 196 1.822703 8 C py 455 1.671803 17 O s 545 -1.587041 23 H s Vector 513 Occ=0.000000D+00 E= 7.688699D+00 MO Center= 9.6D-01, 2.3D+00, 8.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.136799 9 C px 195 2.626417 8 C px 399 2.364989 15 O py 412 -2.372161 15 O dxy 401 -2.345558 15 O s 545 -2.153322 23 H s 194 1.829648 8 C s 551 -1.816361 23 H px 406 1.787569 15 O dxy 223 -1.733643 9 C s Vector 514 Occ=0.000000D+00 E= 8.767408D+00 MO Center= 6.9D-01, -4.6D-01, 2.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.424530 11 C s 252 3.587308 10 C s 248 3.492524 10 C s 97 3.403949 4 C s 219 2.929374 9 C s 314 -2.691122 12 N s 223 2.304200 9 C s 281 2.302564 11 C s 93 2.264091 4 C s 169 2.155349 7 C s Vector 515 Occ=0.000000D+00 E= 8.809971D+00 MO Center= 1.7D-01, 2.7D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.212486 9 C s 194 4.092130 8 C s 223 3.353509 9 C s 97 -2.997784 4 C s 190 2.907144 8 C s 277 -2.767737 11 C s 93 -2.613617 4 C s 43 2.302905 2 N s 430 -2.287925 16 N s 281 -2.142928 11 C s Vector 516 Occ=0.000000D+00 E= 8.939322D+00 MO Center= -1.9D-01, 1.5D-02, -4.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.393697 10 C s 165 5.203497 7 C s 194 -3.786121 8 C s 97 -3.203188 4 C s 248 3.213506 10 C s 190 -3.146769 8 C s 169 2.972808 7 C s 161 2.798245 7 C s 430 2.785383 16 N s 126 -2.585749 5 C s Vector 517 Occ=0.000000D+00 E= 8.971309D+00 MO Center= -7.5D-01, -8.0D-02, -1.2D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.878435 7 C s 126 -6.323343 5 C s 169 5.542215 7 C s 161 3.791547 7 C s 252 -3.487369 10 C s 97 2.482446 4 C s 130 -2.428460 5 C s 194 2.352634 8 C s 179 -2.298356 7 C dxx 182 -2.306865 7 C dyy Vector 518 Occ=0.000000D+00 E= 9.016272D+00 MO Center= -1.2D+00, -5.8D-02, -1.1D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.465025 5 C s 169 4.291167 7 C s 122 4.144420 5 C s 161 3.545178 7 C s 140 -2.935005 5 C dxx 143 -2.882760 5 C dyy 145 -2.801719 5 C dzz 139 -2.697040 5 C dzz 134 -2.648442 5 C dxx 137 -2.640820 5 C dyy Vector 519 Occ=0.000000D+00 E= 9.038067D+00 MO Center= -3.6D-02, 2.0D-01, 8.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.395873 8 C s 223 -7.159750 9 C s 97 -4.568059 4 C s 281 3.568547 11 C s 190 2.907265 8 C s 252 2.717829 10 C s 93 -2.664916 4 C s 219 -2.621257 9 C s 277 2.168764 11 C s 126 -2.157418 5 C s Vector 520 Occ=0.000000D+00 E= 9.137331D+00 MO Center= 3.6D-01, -5.8D-01, 1.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -8.051305 11 C s 97 7.433303 4 C s 252 6.850806 10 C s 223 -5.344426 9 C s 126 -5.020632 5 C s 194 4.596391 8 C s 277 -3.097807 11 C s 93 2.415230 4 C s 248 2.287451 10 C s 300 1.857669 11 C dzz Vector 521 Occ=0.000000D+00 E= 1.283845D+01 MO Center= 1.1D+00, -1.0D+00, 3.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.756027 12 N s 306 5.118884 12 N s 39 -4.718911 2 N s 35 -4.220351 2 N s 318 -2.459781 12 N dxx 323 -2.463117 12 N dzz 321 -2.437848 12 N dyy 327 -2.065845 12 N dyy 329 -2.041493 12 N dzz 52 2.024737 2 N dzz Vector 522 Occ=0.000000D+00 E= 1.285096D+01 MO Center= 3.8D-01, -7.7D-01, 1.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.018924 2 N s 310 4.864097 12 N s 35 4.344166 2 N s 306 4.269774 12 N s 426 -3.234098 16 N s 422 -2.798044 16 N s 47 -2.091437 2 N dxx 50 -2.096569 2 N dyy 52 -2.100068 2 N dzz 318 -2.060901 12 N dxx Vector 523 Occ=0.000000D+00 E= 1.287939D+01 MO Center= -1.3D+00, 1.2D+00, -9.8D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.438567 16 N s 422 5.836632 16 N s 39 3.741875 2 N s 434 -2.869340 16 N dxx 437 -2.877347 16 N dyy 439 -2.881176 16 N dzz 35 2.845511 2 N s 440 -2.501261 16 N dxx 445 -2.510517 16 N dzz 443 -2.469979 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.792496D+01 MO Center= 1.3D+00, -6.1D-01, 5.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.446112 12 N s 43 -4.373222 2 N s 364 3.803071 14 O s 335 3.718245 13 O s 339 3.683233 13 O s 368 3.624086 14 O s 343 -3.490625 13 O s 64 -3.023538 3 O s 397 -2.955964 15 O s 6 -2.937516 1 O s Vector 525 Occ=0.000000D+00 E= 1.794966D+01 MO Center= -2.7D-01, 2.2D+00, 4.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.785321 16 N s 451 4.785794 17 O s 455 4.700639 17 O s 314 -4.209299 12 N s 459 -4.154546 17 O s 480 3.722468 18 O s 484 3.572488 18 O s 488 -3.252777 18 O s 397 -2.975829 15 O s 393 -2.937031 15 O s Vector 526 Occ=0.000000D+00 E= 1.795991D+01 MO Center= 5.1D-03, -2.0D+00, -1.9D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.320050 2 N s 314 4.635434 12 N s 6 4.341572 1 O s 10 4.346971 1 O s 64 4.331908 3 O s 68 4.220015 3 O s 14 -4.147035 1 O s 72 -3.581249 3 O s 335 3.004790 13 O s 339 2.961603 13 O s Vector 527 Occ=0.000000D+00 E= 1.802373D+01 MO Center= -4.4D-02, 2.0D+00, 4.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.462402 15 O s 393 5.701195 15 O s 430 5.638760 16 N s 488 -4.694041 18 O s 484 4.437420 18 O s 480 4.177001 18 O s 223 3.507108 9 C s 405 -2.590699 15 O dxx 408 -2.590942 15 O dyy 410 -2.592960 15 O dzz Vector 528 Occ=0.000000D+00 E= 1.813669D+01 MO Center= 2.4D+00, -6.3D-01, 8.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 6.838092 13 O s 372 -6.633285 14 O s 316 -5.384337 12 N py 339 -5.380781 13 O s 368 5.306047 14 O s 335 -4.751793 13 O s 364 4.615811 14 O s 14 -3.605989 1 O s 72 2.811225 3 O s 10 2.756659 1 O s Vector 529 Occ=0.000000D+00 E= 1.815169D+01 MO Center= -6.3D-01, -2.3D+00, -2.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.165173 1 O s 72 -7.168621 3 O s 68 5.507211 3 O s 10 -5.459001 1 O s 44 -5.112290 2 N px 6 -4.536948 1 O s 64 4.546465 3 O s 343 3.507580 13 O s 372 -3.427005 14 O s 316 -3.105204 12 N py Vector 530 Occ=0.000000D+00 E= 1.818261D+01 MO Center= -1.5D+00, 2.4D+00, 8.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.163799 17 O s 488 -6.994363 18 O s 455 -6.282855 17 O s 484 5.569789 18 O s 451 -4.958577 17 O s 480 4.459635 18 O s 431 -4.376328 16 N px 432 -3.684828 16 N py 433 -2.745115 16 N pz 397 -2.605855 15 O s Vector 531 Occ=0.000000D+00 E= 3.554174D+01 MO Center= -1.1D+00, -6.9D-02, -2.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.774540 7 C s 169 5.812038 7 C s 161 5.245257 7 C s 157 -4.299459 7 C s 126 3.385522 5 C s 184 -2.969758 7 C dzz 182 -2.871296 7 C dyy 179 -2.790531 7 C dxx 133 2.749586 5 C pz 178 -2.658967 7 C dzz Vector 532 Occ=0.000000D+00 E= 3.568564D+01 MO Center= 3.8D-01, -3.5D-01, 1.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.472622 11 C s 194 4.143684 8 C s 97 4.003869 4 C s 252 3.860534 10 C s 126 3.786586 5 C s 169 3.221857 7 C s 219 2.973139 9 C s 273 -2.690974 11 C s 281 2.588340 11 C s 314 -2.253285 12 N s Vector 533 Occ=0.000000D+00 E= 3.612954D+01 MO Center= 4.6D-01, -6.5D-02, 2.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.171098 9 C s 277 -3.985415 11 C s 281 -3.909481 11 C s 223 3.654331 9 C s 215 -2.916854 9 C s 273 2.805097 11 C s 194 2.151488 8 C s 237 -2.118277 9 C dxx 97 -2.085422 4 C s 295 2.029191 11 C dxx Vector 534 Occ=0.000000D+00 E= 3.624100D+01 MO Center= -1.2D-01, 3.8D-01, -1.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.600714 8 C s 252 -6.384064 10 C s 126 -4.126727 5 C s 165 3.743223 7 C s 190 3.430647 8 C s 281 3.208103 11 C s 186 -3.023125 8 C s 248 -2.917556 10 C s 314 2.690079 12 N s 244 2.560856 10 C s Vector 535 Occ=0.000000D+00 E= 3.635346D+01 MO Center= -1.6D-01, -4.6D-01, -7.3D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.305106 4 C s 223 5.292136 9 C s 194 -4.563412 8 C s 252 -4.009124 10 C s 93 3.789911 4 C s 89 -3.318907 4 C s 281 -3.290186 11 C s 43 -3.143881 2 N s 114 -2.877509 4 C dyy 116 -2.394666 4 C dzz Vector 536 Occ=0.000000D+00 E= 3.668276D+01 MO Center= -1.0D-01, -8.9D-02, -1.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.391223 5 C s 252 -5.368408 10 C s 122 4.246468 5 C s 223 4.266346 9 C s 248 -3.939604 10 C s 281 3.873892 11 C s 118 -3.321734 5 C s 165 -3.297694 7 C s 194 -3.272418 8 C s 97 -3.228083 4 C s Vector 537 Occ=0.000000D+00 E= 3.684002D+01 MO Center= -2.6D-01, -6.6D-02, -1.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.364289 5 C s 97 4.122921 4 C s 194 3.942100 8 C s 165 -3.399577 7 C s 223 -3.310643 9 C s 93 3.096035 4 C s 281 -3.105603 11 C s 190 3.039781 8 C s 219 -2.763564 9 C s 43 -2.560490 2 N s Vector 538 Occ=0.000000D+00 E= 5.106726D+01 MO Center= 3.6D-02, -1.4D+00, 2.5D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.541197 2 N s 310 -4.665009 12 N s 35 4.137695 2 N s 31 -3.455167 2 N s 306 -3.027711 12 N s 426 -2.552625 16 N s 302 2.503594 12 N s 58 -2.166030 2 N dzz 56 -2.132131 2 N dyy 53 -2.109623 2 N dxx Vector 539 Occ=0.000000D+00 E= 5.112825D+01 MO Center= 7.7D-01, 6.5D-01, 4.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.314903 12 N s 426 -5.682474 16 N s 306 3.907850 12 N s 422 -3.325543 16 N s 302 -3.270269 12 N s 418 2.865587 16 N s 39 2.233646 2 N s 329 -2.061021 12 N dzz 324 -2.046069 12 N dxx 327 -1.991921 12 N dyy Vector 540 Occ=0.000000D+00 E= 5.138950D+01 MO Center= -6.8D-01, 1.6D-01, -1.9D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.907763 16 N s 39 5.808895 2 N s 422 3.650209 16 N s 310 3.473008 12 N s 418 -3.184519 16 N s 35 3.039322 2 N s 31 -2.646566 2 N s 306 2.233388 12 N s 440 -2.116073 16 N dxx 445 -2.120823 16 N dzz Vector 541 Occ=0.000000D+00 E= 6.769954D+01 MO Center= 1.8D+00, -1.1D+00, 6.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.558532 12 N s 43 -5.276051 2 N s 368 4.449108 14 O s 343 -4.298537 13 O s 339 4.103079 13 O s 372 -3.775797 14 O s 257 -3.402701 10 C px 364 3.106951 14 O s 10 -3.047441 1 O s 72 2.991995 3 O s Vector 542 Occ=0.000000D+00 E= 6.782350D+01 MO Center= -1.3D-01, -2.2D-02, 1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.492628 2 N s 314 5.267841 12 N s 430 -4.967303 16 N s 68 3.464028 3 O s 455 -3.213279 17 O s 459 3.213388 17 O s 14 -3.135158 1 O s 10 2.914354 1 O s 72 -2.807502 3 O s 343 -2.770671 13 O s Vector 543 Occ=0.000000D+00 E= 6.788121D+01 MO Center= -8.7D-01, 5.9D-01, 7.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.641634 16 N s 43 6.043003 2 N s 455 4.271744 17 O s 459 -4.262361 17 O s 14 -3.463961 1 O s 10 3.409190 1 O s 484 3.377343 18 O s 488 -3.264327 18 O s 451 2.916777 17 O s 314 2.660942 12 N s Vector 544 Occ=0.000000D+00 E= 6.821838D+01 MO Center= -3.5D-01, 2.1D+00, 3.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -6.639603 18 O s 397 6.452922 15 O s 484 5.382114 18 O s 430 4.965633 16 N s 223 4.207859 9 C s 393 3.738988 15 O s 389 -3.298871 15 O s 480 3.211846 18 O s 431 -3.150678 16 N px 194 -2.829898 8 C s Vector 545 Occ=0.000000D+00 E= 6.844302D+01 MO Center= 2.7D+00, -4.0D-01, 9.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 8.062133 13 O s 372 -7.880229 14 O s 316 -6.535652 12 N py 339 -5.776507 13 O s 368 5.740600 14 O s 335 -3.393748 13 O s 364 3.326503 14 O s 14 -3.308093 1 O s 331 2.926609 13 O s 360 -2.879235 14 O s Vector 546 Occ=0.000000D+00 E= 6.854311D+01 MO Center= -8.6D-01, -2.7D+00, -3.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.649049 1 O s 72 -8.633452 3 O s 44 -6.214910 2 N px 68 6.122734 3 O s 10 -5.989984 1 O s 64 3.356398 3 O s 343 3.355442 13 O s 45 3.316825 2 N py 6 -3.299575 1 O s 372 -3.279919 14 O s Vector 547 Occ=0.000000D+00 E= 6.877890D+01 MO Center= -9.6D-01, 2.6D+00, 2.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.266835 17 O s 488 -6.941985 18 O s 455 -6.685661 17 O s 484 4.992673 18 O s 431 -4.627566 16 N px 397 -4.444962 15 O s 432 -4.250452 16 N py 451 -3.428209 17 O s 447 3.065279 17 O s 433 -3.001002 16 N pz center of mass -------------- x = 0.05324240 y = 0.00796452 z = 0.04571546 moments of inertia (a.u.) ------------------ 4075.899909657110 7.210560190856 -1065.817457255293 7.210560190856 3651.542515132861 -346.871220548019 -1065.817457255293 -346.871220548019 6379.114768974408 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 -0.289103 -1.337109 -1.337109 2.385116 1 0 1 0 0.296017 -0.558763 -0.558763 1.413543 1 0 0 1 -0.569223 0.232073 0.232073 -1.033370 2 2 0 0 -106.516245 -809.561054 -809.561054 1512.605864 2 1 1 0 0.684061 3.095663 3.095663 -5.507265 2 1 0 1 -10.149881 -282.199509 -282.199509 554.249137 2 0 2 0 -107.554252 -917.719240 -917.719240 1727.884228 2 0 1 1 -2.465695 -89.309564 -89.309564 176.153433 2 0 0 2 -75.855389 -226.416686 -226.416686 376.977984 Line search: step= 1.00 grad=-2.7D-04 hess= 7.5D-05 energy= -961.313118 mode=downhill new step= 1.82 predicted energy= -961.313168 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 10 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.49773078 -3.67406493 -0.14359164 2 N 7.0000 -1.12401508 -2.64351998 -0.43884456 3 O 8.0000 -2.28277326 -2.66890571 -0.89816609 4 C 6.0000 -0.51730147 -1.36825905 -0.25601278 5 C 6.0000 -1.26552207 -0.15176810 -0.73318162 6 H 1.0000 -2.31213981 -0.22702820 -0.44338621 7 C 6.0000 -1.23325447 -0.03696697 -2.28235638 8 C 6.0000 -0.67867036 1.07940145 -0.07426421 9 C 6.0000 0.64319770 1.14077934 0.43224346 10 C 6.0000 1.38309715 -0.07369139 0.50127018 11 C 6.0000 0.73078801 -1.30033593 0.26766423 12 N 7.0000 2.74162436 -0.12134425 0.94382161 13 O 8.0000 3.41664332 0.91174347 0.94183562 14 O 8.0000 3.20773567 -1.22167824 1.29083522 15 O 8.0000 1.13335846 2.26722980 0.90014180 16 N 7.0000 -1.48602723 2.19647243 -0.04555649 17 O 8.0000 -1.04542198 3.30195723 0.45648112 18 O 8.0000 -2.63970680 2.14774306 -0.50600445 19 H 1.0000 -1.70233437 -0.91019278 -2.73434731 20 H 1.0000 -0.20609483 0.03453484 -2.64089298 21 H 1.0000 -1.77849693 0.84987757 -2.60285848 22 H 1.0000 1.24869915 -2.20818453 0.52598460 23 H 1.0000 0.35956666 2.92602380 0.81308186 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1268.6545444712 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 2.3453732453 1.3860040015 -0.7597544554 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.89981E-07 Largest S eigenvalue : 5.71690E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.90D-07 1.01D-06 1.23D-06 1.77D-06 3.90D-06 5.72D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 16168.7 Time prior to 1st pass: 16168.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.3115747569 -2.23D+03 2.54D-04 1.19D-02 16259.7 d= 0,ls=0.0,diis 2 -961.3131327088 -1.56D-03 3.90D-05 1.69D-04 16350.6 d= 0,ls=0.0,diis 3 -961.3131442167 -1.15D-05 2.39D-05 1.48D-04 16441.9 d= 0,ls=0.0,diis 4 -961.3131498882 -5.67D-06 1.23D-05 9.29D-05 16532.5 d= 0,ls=0.0,diis 5 -961.3131585952 -8.71D-06 3.77D-06 7.12D-06 16623.1 d= 0,ls=0.0,diis 6 -961.3131592245 -6.29D-07 1.68D-06 7.12D-07 16716.0 Total DFT energy = -961.313159224500 One electron energy = -3851.470950838851 Coulomb energy = 1742.739010954008 Exchange-Corr. energy = -121.235763810906 Nuclear repulsion energy = 1268.654544471249 Numeric. integr. density = 125.999996084081 Total iterative time = 547.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.906073D+01 MO Center= 1.1D+00, 2.3D+00, 9.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552722 15 O s 389 0.463108 15 O s 397 0.048091 15 O s 223 0.029388 9 C s Vector 2 Occ=2.000000D+00 E=-1.904037D+01 MO Center= -2.3D+00, -2.7D+00, -9.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552702 3 O s 60 0.463234 3 O s 72 -0.058768 3 O s 68 0.045686 3 O s 43 0.038600 2 N s 44 -0.030471 2 N px Vector 3 Occ=2.000000D+00 E=-1.903956D+01 MO Center= -1.0D+00, 3.3D+00, 4.6D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552718 17 O s 447 0.463194 17 O s 459 -0.060631 17 O s 455 0.047711 17 O s 430 0.045245 16 N s Vector 4 Occ=2.000000D+00 E=-1.903730D+01 MO Center= -5.0D-01, -3.7D+00, -1.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552702 1 O s 2 0.463234 1 O s 14 -0.060582 1 O s 10 0.045902 1 O s 43 0.044774 2 N s Vector 5 Occ=2.000000D+00 E=-1.903664D+01 MO Center= -2.6D+00, 2.1D+00, -5.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552707 18 O s 476 0.463214 18 O s 488 -0.059949 18 O s 484 0.046875 18 O s 430 0.043845 16 N s 431 -0.028558 16 N px Vector 6 Occ=2.000000D+00 E=-1.903547D+01 MO Center= 3.4D+00, 9.1D-01, 9.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552693 13 O s 331 0.463247 13 O s 343 -0.058600 13 O s 339 0.044759 13 O s 314 0.041009 12 N s 316 0.031431 12 N py Vector 7 Occ=2.000000D+00 E=-1.903325D+01 MO Center= 3.2D+00, -1.2D+00, 1.3D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552696 14 O s 360 0.463247 14 O s 372 -0.055757 14 O s 368 0.044803 14 O s 314 0.040724 12 N s 316 -0.028694 12 N py Vector 8 Occ=2.000000D+00 E=-1.443389D+01 MO Center= 2.7D+00, -1.2D-01, 9.4D-01, r^2= 2.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559260 12 N s 302 0.457644 12 N s 310 0.051615 12 N s Vector 9 Occ=2.000000D+00 E=-1.443372D+01 MO Center= -1.1D+00, -2.6D+00, -4.4D-01, r^2= 2.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559258 2 N s 31 0.457643 2 N s 39 0.054174 2 N s Vector 10 Occ=2.000000D+00 E=-1.442883D+01 MO Center= -1.5D+00, 2.2D+00, -4.6D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559285 16 N s 418 0.457626 16 N s 426 0.054968 16 N s Vector 11 Occ=2.000000D+00 E=-1.018307D+01 MO Center= 6.4D-01, 1.1D+00, 4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565314 9 C s 215 0.452711 9 C s 219 0.038291 9 C s 223 0.034958 9 C s Vector 12 Occ=2.000000D+00 E=-1.012299D+01 MO Center= 1.4D+00, -7.4D-02, 5.0D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.565180 10 C s 244 0.452396 10 C s 252 0.059235 10 C s 248 0.033909 10 C s 314 -0.030106 12 N s Vector 13 Occ=2.000000D+00 E=-1.012196D+01 MO Center= -6.8D-01, 1.1D+00, -7.4D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565232 8 C s 186 0.452440 8 C s 194 0.059958 8 C s 190 0.031186 8 C s Vector 14 Occ=2.000000D+00 E=-1.011948D+01 MO Center= -5.2D-01, -1.4D+00, -2.6D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565047 4 C s 89 0.452301 4 C s 97 0.063798 4 C s 43 -0.032552 2 N s 93 0.031463 4 C s Vector 15 Occ=2.000000D+00 E=-1.010467D+01 MO Center= 7.3D-01, -1.3D+00, 2.7D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564886 11 C s 273 0.452398 11 C s 277 0.041105 11 C s 281 0.033069 11 C s Vector 16 Occ=2.000000D+00 E=-1.010390D+01 MO Center= -1.3D+00, -1.5D-01, -7.3D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565287 5 C s 118 0.452491 5 C s 126 0.040790 5 C s 122 0.036243 5 C s 165 -0.025150 7 C s Vector 17 Occ=2.000000D+00 E=-1.006720D+01 MO Center= -1.2D+00, -3.7D-02, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565202 7 C s 157 0.452931 7 C s 165 0.064969 7 C s 161 0.030838 7 C s 169 0.028734 7 C s Vector 18 Occ=2.000000D+00 E=-1.102890D+00 MO Center= 2.9D+00, -1.5D-01, 9.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.389233 12 N s 335 0.267266 13 O s 364 0.253603 14 O s 310 0.162457 12 N s 339 0.155167 13 O s 368 0.149986 14 O s 302 -0.138898 12 N s 314 0.100323 12 N s 301 -0.091954 12 N s 331 -0.091671 13 O s Vector 19 Occ=2.000000D+00 E=-1.101965D+00 MO Center= -1.2D+00, -2.8D+00, -4.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.390423 2 N s 6 0.261430 1 O s 64 0.260971 3 O s 10 0.158538 1 O s 39 0.157193 2 N s 68 0.152914 3 O s 31 -0.138828 2 N s 43 0.104526 2 N s 30 -0.091868 2 N s 2 -0.089926 1 O s Vector 20 Occ=2.000000D+00 E=-1.093367D+00 MO Center= -1.6D+00, 2.4D+00, -5.4D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.388080 16 N s 480 0.275553 18 O s 451 0.243323 17 O s 484 0.171576 18 O s 426 0.165685 16 N s 455 0.140595 17 O s 418 -0.137923 16 N s 430 0.115274 16 N s 476 -0.095151 18 O s 417 -0.091148 16 N s Vector 21 Occ=2.000000D+00 E=-9.856535D-01 MO Center= 7.7D-01, 2.1D+00, 7.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.476742 15 O s 397 0.332599 15 O s 389 -0.162434 15 O s 219 0.160520 9 C s 223 0.149018 9 C s 388 -0.105199 15 O s 480 -0.102273 18 O s 225 -0.093600 9 C py 252 -0.092471 10 C s 484 -0.077393 18 O s Vector 22 Occ=2.000000D+00 E=-9.272205D-01 MO Center= -1.3D+00, -2.9D+00, -4.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.356247 3 O s 6 0.354394 1 O s 10 0.267744 1 O s 68 -0.268525 3 O s 36 0.167574 2 N px 2 -0.121481 1 O s 60 0.121939 3 O s 32 0.116742 2 N px 37 -0.095180 2 N py 1 -0.078666 1 O s Vector 23 Occ=2.000000D+00 E=-9.255367D-01 MO Center= 3.0D+00, -1.5D-01, 1.0D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 364 -0.356381 14 O s 335 0.350306 13 O s 368 -0.260793 14 O s 339 0.253466 13 O s 308 0.202066 12 N py 304 0.141537 12 N py 360 0.121806 14 O s 331 -0.119492 13 O s 359 0.078885 14 O s 330 -0.077411 13 O s Vector 24 Occ=2.000000D+00 E=-9.145092D-01 MO Center= -1.4D+00, 2.5D+00, 7.9D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.378455 17 O s 480 -0.320971 18 O s 455 0.284884 17 O s 484 -0.248574 18 O s 423 0.138573 16 N px 447 -0.128950 17 O s 393 -0.117770 15 O s 476 0.109984 18 O s 424 0.100784 16 N py 419 0.095961 16 N px Vector 25 Occ=2.000000D+00 E=-7.903184D-01 MO Center= -3.3D-02, -2.0D-01, -1.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.221251 4 C s 248 0.200312 10 C s 277 0.200005 11 C s 190 0.193056 8 C s 122 0.172448 5 C s 219 0.134034 9 C s 393 -0.103008 15 O s 89 -0.081453 4 C s 252 0.078215 10 C s 397 -0.078368 15 O s Vector 26 Occ=2.000000D+00 E=-7.338398D-01 MO Center= -1.5D-01, 7.3D-01, 9.6D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.262566 8 C s 248 -0.199906 10 C s 430 -0.172281 16 N s 277 -0.160634 11 C s 422 0.142007 16 N s 480 -0.138267 18 O s 451 -0.135978 17 O s 424 -0.125276 16 N py 484 -0.118680 18 O s 194 0.114097 8 C s Vector 27 Occ=2.000000D+00 E=-7.213444D-01 MO Center= 1.3D-01, -7.3D-01, 2.1D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.256147 4 C s 248 -0.208584 10 C s 43 -0.155264 2 N s 219 -0.147427 9 C s 37 0.125760 2 N py 314 0.123508 12 N s 35 0.120482 2 N s 252 -0.121016 10 C s 64 -0.120328 3 O s 6 -0.111740 1 O s Vector 28 Occ=2.000000D+00 E=-6.514656D-01 MO Center= -1.0D+00, -1.1D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.293271 7 C s 122 0.243238 5 C s 422 -0.137172 16 N s 169 0.120719 7 C s 43 0.117765 2 N s 430 0.116823 16 N s 35 -0.113265 2 N s 451 0.110736 17 O s 157 -0.106844 7 C s 6 0.098954 1 O s Vector 29 Occ=2.000000D+00 E=-6.198427D-01 MO Center= 8.2D-01, -1.5D-01, 3.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.222834 12 N s 219 -0.170845 9 C s 307 -0.149233 12 N px 277 -0.146511 11 C s 335 -0.146397 13 O s 364 -0.145474 14 O s 249 0.143976 10 C px 35 0.133808 2 N s 368 -0.133530 14 O s 339 -0.130501 13 O s Vector 30 Occ=2.000000D+00 E=-5.967515D-01 MO Center= 2.1D-01, -2.3D-01, 1.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.281728 9 C s 277 -0.282584 11 C s 35 0.167243 2 N s 250 0.125788 10 C py 64 -0.123127 3 O s 393 -0.117099 15 O s 68 -0.112148 3 O s 273 0.102396 11 C s 223 0.100107 9 C s 215 -0.095204 9 C s Vector 31 Occ=2.000000D+00 E=-5.512833D-01 MO Center= -7.6D-01, 1.3D-01, -1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.306694 7 C s 122 -0.208001 5 C s 422 0.115824 16 N s 157 -0.107815 7 C s 165 0.101214 7 C s 306 -0.098753 12 N s 219 0.096109 9 C s 126 -0.093223 5 C s 455 -0.093413 17 O s 125 -0.092290 5 C pz Vector 32 Occ=2.000000D+00 E=-5.106316D-01 MO Center= -3.3D-01, 1.4D+00, 1.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.201589 16 N s 480 -0.171146 18 O s 484 -0.167890 18 O s 395 -0.148862 15 O py 190 -0.145955 8 C s 220 0.146344 9 C px 194 -0.128604 8 C s 426 0.123888 16 N s 455 -0.124453 17 O s 122 0.115391 5 C s Vector 33 Occ=2.000000D+00 E=-4.788695D-01 MO Center= 7.3D-01, -5.6D-01, 2.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.221075 12 N s 339 -0.184736 13 O s 35 -0.180908 2 N s 248 -0.178748 10 C s 335 -0.174297 13 O s 68 0.168601 3 O s 368 -0.158354 14 O s 64 0.156856 3 O s 364 -0.149612 14 O s 93 0.141264 4 C s Vector 34 Occ=2.000000D+00 E=-4.522272D-01 MO Center= -2.8D-01, -3.1D-01, 7.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.159479 3 O s 64 0.138285 3 O s 451 0.133957 17 O s 455 0.134059 17 O s 169 -0.129935 7 C s 10 0.129141 1 O s 35 -0.126601 2 N s 368 0.125844 14 O s 484 0.124732 18 O s 6 0.117369 1 O s Vector 35 Occ=2.000000D+00 E=-4.408901D-01 MO Center= -6.9D-02, -2.6D-01, 1.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.180403 1 O s 395 0.179870 15 O py 6 0.166737 1 O s 399 0.126400 15 O py 451 -0.126748 17 O s 37 0.125102 2 N py 391 0.123835 15 O py 277 -0.122756 11 C s 455 -0.115915 17 O s 248 0.103276 10 C s Vector 36 Occ=2.000000D+00 E=-4.344016D-01 MO Center= 7.5D-01, 7.0D-01, 4.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.136802 9 C py 339 0.134587 13 O s 430 0.134953 16 N s 424 0.131823 16 N py 335 0.120660 13 O s 250 -0.117613 10 C py 455 -0.114862 17 O s 309 -0.111739 12 N pz 220 -0.103881 9 C px 278 0.103657 11 C px Vector 37 Occ=2.000000D+00 E=-4.210152D-01 MO Center= -2.1D-01, 1.7D-02, 5.5D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.240250 7 C s 425 -0.182676 16 N pz 130 -0.151826 5 C s 38 -0.133288 2 N pz 309 -0.132722 12 N pz 126 0.129841 5 C s 43 0.128584 2 N s 133 0.123835 5 C pz 430 0.123956 16 N s 421 -0.119865 16 N pz Vector 38 Occ=2.000000D+00 E=-4.167301D-01 MO Center= -1.2D+00, -1.2D+00, -3.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.259708 2 N pz 34 0.170495 2 N pz 42 0.165409 2 N pz 425 -0.137700 16 N pz 9 0.132616 1 O pz 67 0.111652 3 O pz 13 0.099342 1 O pz 65 -0.091096 3 O px 421 -0.090379 16 N pz 5 0.089257 1 O pz Vector 39 Occ=2.000000D+00 E=-4.135715D-01 MO Center= 1.9D+00, -2.6D-01, 7.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.204760 12 N px 309 -0.167554 12 N pz 303 0.135496 12 N px 367 -0.127219 14 O pz 313 -0.122713 12 N pz 368 -0.118860 14 O s 305 -0.109742 12 N pz 337 -0.107783 13 O py 364 -0.103206 14 O s 338 -0.090817 13 O pz Vector 40 Occ=2.000000D+00 E=-4.104989D-01 MO Center= 6.7D-01, 1.2D-01, 3.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 0.203934 12 N pz 425 -0.172846 16 N pz 305 0.133949 12 N pz 368 -0.131970 14 O s 313 0.122931 12 N pz 429 -0.114579 16 N pz 421 -0.113484 16 N pz 364 -0.111600 14 O s 126 0.110390 5 C s 366 0.108822 14 O py Vector 41 Occ=2.000000D+00 E=-4.049642D-01 MO Center= -1.3D+00, -2.8D-01, -3.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 -0.180009 18 O s 423 -0.174840 16 N px 36 0.166515 2 N px 68 0.153537 3 O s 480 -0.151166 18 O s 64 0.125997 3 O s 481 0.116844 18 O px 419 -0.115597 16 N px 32 0.109469 2 N px 93 -0.109296 4 C s Vector 42 Occ=2.000000D+00 E=-3.932627D-01 MO Center= -1.4D+00, -2.7D-01, -3.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.172548 1 O s 484 -0.173377 18 O s 68 -0.160117 3 O s 423 -0.156441 16 N px 36 -0.153936 2 N px 8 -0.140504 1 O py 169 0.141028 7 C s 455 0.136013 17 O s 481 0.134754 18 O px 65 0.132411 3 O px Vector 43 Occ=2.000000D+00 E=-3.911332D-01 MO Center= 2.2D+00, -1.7D-01, 7.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -0.240928 13 O s 308 0.223782 12 N py 335 -0.188889 13 O s 368 0.183168 14 O s 337 -0.158240 13 O py 304 0.145698 12 N py 316 -0.145789 12 N py 336 -0.139694 13 O px 364 0.136880 14 O s 366 -0.124514 14 O py Vector 44 Occ=2.000000D+00 E=-3.713403D-01 MO Center= -5.4D-01, 6.7D-01, -1.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.146916 15 O px 397 0.136711 15 O s 481 -0.134140 18 O px 124 0.127510 5 C py 484 0.125339 18 O s 393 0.122860 15 O s 430 0.121766 16 N s 398 0.112896 15 O px 190 0.107593 8 C s 390 0.102985 15 O px Vector 45 Occ=2.000000D+00 E=-3.451814D-01 MO Center= -2.8D-01, -2.8D-01, -5.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 0.140342 7 C px 123 0.137794 5 C px 250 -0.125363 10 C py 278 0.122487 11 C px 147 -0.102931 6 H s 279 0.101563 11 C py 158 0.100840 7 C px 515 0.098397 20 H s 119 0.096948 5 C px 94 -0.090270 4 C px Vector 46 Occ=2.000000D+00 E=-3.281115D-01 MO Center= 1.3D-01, 4.0D-01, -1.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.137716 15 O pz 222 0.132341 9 C pz 279 0.125194 11 C py 400 0.121667 15 O pz 125 0.116274 5 C pz 250 -0.115149 10 C py 164 -0.108038 7 C pz 169 -0.101259 7 C s 395 -0.099240 15 O py 525 0.095199 21 H s Vector 47 Occ=2.000000D+00 E=-3.198512D-01 MO Center= 1.8D-01, 4.2D-01, -1.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.205135 15 O pz 400 0.171870 15 O pz 392 0.140548 15 O pz 279 -0.128115 11 C py 163 -0.127225 7 C py 525 -0.105180 21 H s 221 -0.104488 9 C py 535 0.101098 22 H s 222 0.099872 9 C pz 159 -0.091536 7 C py Vector 48 Occ=2.000000D+00 E=-3.124234D-01 MO Center= -8.6D-02, 9.8D-01, -5.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.216913 15 O px 398 0.172679 15 O px 390 0.150139 15 O px 505 0.143552 19 H s 397 0.138090 15 O s 164 -0.123891 7 C pz 222 -0.120430 9 C pz 504 0.106677 19 H s 163 -0.103526 7 C py 125 0.102913 5 C pz Vector 49 Occ=2.000000D+00 E=-2.888231D-01 MO Center= -4.8D-01, 2.5D-01, -8.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.204096 7 C s 125 0.191321 5 C pz 164 -0.163809 7 C pz 515 0.150292 20 H s 430 -0.140692 16 N s 396 -0.133852 15 O pz 121 0.127528 5 C pz 162 0.124920 7 C px 130 0.118755 5 C s 168 -0.119333 7 C pz Vector 50 Occ=2.000000D+00 E=-2.704348D-01 MO Center= -8.6D-01, 5.0D-02, -1.2D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.191882 7 C py 525 0.164663 21 H s 124 -0.156599 5 C py 167 0.141302 7 C py 159 0.138647 7 C py 505 -0.132789 19 H s 128 -0.126077 5 C py 394 0.118960 15 O px 524 0.118897 21 H s 120 -0.105252 5 C py Vector 51 Occ=2.000000D+00 E=-2.566538D-01 MO Center= -8.0D-01, 1.9D-01, -9.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.193381 5 C px 162 -0.163142 7 C px 147 -0.148465 6 H s 127 0.146095 5 C px 515 -0.145093 20 H s 119 0.132831 5 C px 158 -0.117473 7 C px 166 -0.117008 7 C px 146 -0.113017 6 H s 514 -0.104070 20 H s Vector 52 Occ=2.000000D+00 E=-2.268292D-01 MO Center= 5.4D-01, -4.3D-01, 1.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.206812 11 C pz 251 0.169999 10 C pz 284 0.148506 11 C pz 169 -0.147246 7 C s 255 0.140264 10 C pz 276 0.135965 11 C pz 396 -0.130178 15 O pz 96 0.127214 4 C pz 400 -0.121213 15 O pz 247 0.111094 10 C pz Vector 53 Occ=2.000000D+00 E=-2.115402D-01 MO Center= -2.3D-02, 8.6D-01, 2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.213286 16 N s 452 -0.177210 17 O px 456 -0.166353 17 O px 336 0.158145 13 O px 169 0.154558 7 C s 453 0.150854 17 O py 482 0.147281 18 O py 340 0.141733 13 O px 486 0.137643 18 O py 457 0.136832 17 O py Vector 54 Occ=2.000000D+00 E=-2.018083D-01 MO Center= -1.3D+00, -9.5D-01, -2.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.255953 2 N s 66 -0.226525 3 O py 70 -0.213916 3 O py 8 -0.173898 1 O py 62 -0.159329 3 O py 12 -0.150986 1 O py 430 -0.147846 16 N s 482 -0.148219 18 O py 103 0.137746 4 C py 486 -0.137889 18 O py Vector 55 Occ=2.000000D+00 E=-2.006488D-01 MO Center= -1.6D+00, 1.6D+00, -8.9D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.261294 17 O pz 458 0.247605 17 O pz 483 -0.233864 18 O pz 487 -0.214223 18 O pz 450 0.180132 17 O pz 479 -0.161133 18 O pz 453 -0.113307 17 O py 457 -0.104264 17 O py 481 0.102875 18 O px 133 -0.101216 5 C pz Vector 56 Occ=2.000000D+00 E=-1.980383D-01 MO Center= -1.2D+00, -2.7D+00, -4.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.283948 1 O pz 67 -0.269362 3 O pz 13 0.260613 1 O pz 71 -0.249047 3 O pz 5 0.195552 1 O pz 63 -0.185273 3 O pz 65 0.122460 3 O px 69 0.111086 3 O px 43 0.097943 2 N s 7 -0.084875 1 O px Vector 57 Occ=2.000000D+00 E=-1.946258D-01 MO Center= 2.7D+00, -2.2D-01, 9.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 338 0.256228 13 O pz 314 0.241617 12 N s 342 0.233987 13 O pz 365 0.226794 14 O px 369 0.210786 14 O px 367 -0.206637 14 O pz 371 -0.190778 14 O pz 257 -0.183385 10 C px 334 0.176796 13 O pz 361 0.158389 14 O px Vector 58 Occ=2.000000D+00 E=-1.926642D-01 MO Center= 1.9D+00, 2.4D-01, 7.9D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 367 0.219081 14 O pz 371 0.201191 14 O pz 336 0.185068 13 O px 430 -0.166046 16 N s 252 0.164687 10 C s 365 0.163857 14 O px 340 0.161461 13 O px 363 0.151786 14 O pz 369 0.151922 14 O px 482 -0.151417 18 O py Vector 59 Occ=2.000000D+00 E=-1.828196D-01 MO Center= -7.2D-01, 1.7D+00, 1.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.287830 18 O py 486 0.273066 18 O py 452 0.222972 17 O px 456 0.205591 17 O px 478 0.200214 18 O py 488 -0.172745 18 O s 448 0.154879 17 O px 132 -0.148264 5 C py 431 -0.141419 16 N px 430 0.114340 16 N s Vector 60 Occ=2.000000D+00 E=-1.783438D-01 MO Center= -1.2D+00, -2.8D+00, -4.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.303700 3 O py 70 0.290477 3 O py 7 -0.266042 1 O px 11 -0.241317 1 O px 62 0.211054 3 O py 72 0.196027 3 O s 3 -0.186604 1 O px 44 0.186019 2 N px 14 -0.146288 1 O s 12 -0.125124 1 O py Vector 61 Occ=2.000000D+00 E=-1.695154D-01 MO Center= 2.3D+00, 5.2D-01, 8.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.219392 13 O px 340 0.213605 13 O px 337 -0.208949 13 O py 365 -0.194359 14 O px 369 -0.193781 14 O px 341 -0.179955 13 O py 366 -0.169809 14 O py 316 0.155801 12 N py 332 0.150392 13 O px 333 -0.147550 13 O py Vector 62 Occ=2.000000D+00 E=-1.570801D-01 MO Center= -2.8D-01, 7.0D-01, 1.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.197704 8 C pz 396 -0.186938 15 O pz 400 -0.182509 15 O pz 197 0.164406 8 C pz 201 0.139164 8 C pz 96 -0.130758 4 C pz 189 0.129733 8 C pz 392 -0.128046 15 O pz 222 0.121089 9 C pz 483 -0.120483 18 O pz Vector 63 Occ=2.000000D+00 E=-1.059295D-01 MO Center= 1.9D-02, -5.1D-02, 1.6D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 255 0.208918 10 C pz 251 0.204517 10 C pz 96 -0.171984 4 C pz 100 -0.172378 4 C pz 197 -0.164613 8 C pz 193 -0.157841 8 C pz 247 0.134181 10 C pz 259 0.113985 10 C pz 92 -0.112572 4 C pz 487 0.109510 18 O pz Vector 64 Occ=0.000000D+00 E= 8.468515D-03 MO Center= -5.2D-01, -1.0D+00, -9.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.239577 2 N pz 288 -0.232384 11 C pz 507 0.217738 19 H s 38 0.213759 2 N pz 43 0.212803 2 N s 284 -0.208555 11 C pz 71 -0.182774 3 O pz 280 -0.176642 11 C pz 131 -0.175502 5 C px 13 -0.168905 1 O pz Vector 65 Occ=0.000000D+00 E= 1.917606D-02 MO Center= 9.4D-01, 5.8D-01, 4.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 313 0.254039 12 N pz 309 0.223309 12 N pz 126 0.214234 5 C s 429 0.205693 16 N pz 149 -0.195331 6 H s 342 -0.186991 13 O pz 425 0.181289 16 N pz 226 -0.178483 9 C pz 371 -0.177761 14 O pz 133 0.173790 5 C pz Vector 66 Occ=0.000000D+00 E= 7.351904D-02 MO Center= 1.8D-01, -1.1D-01, -3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.696613 7 C s 130 -1.122414 5 C s 133 0.830608 5 C pz 527 -0.770911 21 H s 507 -0.743501 19 H s 172 0.426215 7 C pz 259 -0.377669 10 C pz 165 0.374182 7 C s 200 0.347062 8 C py 517 -0.345266 20 H s Vector 67 Occ=0.000000D+00 E= 8.935238D-02 MO Center= -4.8D-01, 2.4D-02, -2.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.834305 7 C s 133 4.363423 5 C pz 130 -3.865162 5 C s 517 -2.403997 20 H s 199 1.937735 8 C px 102 1.902489 4 C px 172 1.835392 7 C pz 131 -1.801215 5 C px 430 1.685247 16 N s 43 1.520112 2 N s Vector 68 Occ=0.000000D+00 E= 1.076183D-01 MO Center= -5.3D-01, 9.4D-01, -1.9D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.405158 7 C s 130 -4.350303 5 C s 149 2.777505 6 H s 314 -2.546235 12 N s 133 2.501521 5 C pz 200 2.442041 8 C py 131 2.287513 5 C px 229 -2.180269 9 C py 547 2.050227 23 H s 172 1.787424 7 C pz Vector 69 Occ=0.000000D+00 E= 1.131614D-01 MO Center= 5.7D-01, -4.7D-01, 5.3D-03, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.689960 22 H s 287 5.234062 11 C py 103 -3.228761 4 C py 229 3.230318 9 C py 43 -2.429530 2 N s 286 -2.421457 11 C px 547 -2.302698 23 H s 527 -2.225388 21 H s 132 2.132528 5 C py 169 2.122202 7 C s Vector 70 Occ=0.000000D+00 E= 1.143777D-01 MO Center= -1.6D+00, -2.4D-02, -1.3D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.557843 6 H s 131 3.211678 5 C px 517 -2.626685 20 H s 130 -2.149457 5 C s 430 2.013451 16 N s 507 1.585581 19 H s 169 1.563032 7 C s 256 -1.422473 10 C s 527 1.407224 21 H s 537 -1.373395 22 H s Vector 71 Occ=0.000000D+00 E= 1.289804D-01 MO Center= -4.6D-01, -3.6D-01, -6.6D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.385669 7 C s 430 1.244429 16 N s 130 -1.173147 5 C s 104 1.135202 4 C pz 314 0.915994 12 N s 199 0.852620 8 C px 286 0.731295 11 C px 288 -0.698230 11 C pz 43 0.673929 2 N s 517 -0.663165 20 H s Vector 72 Occ=0.000000D+00 E= 1.332230D-01 MO Center= -1.3D+00, 4.3D-01, -2.0D+00, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 5.166291 19 H s 527 -2.668512 21 H s 547 2.365866 23 H s 149 -2.272940 6 H s 131 -2.070497 5 C px 517 -1.959681 20 H s 169 -1.925358 7 C s 171 1.884390 7 C py 229 -1.526881 9 C py 200 -1.301512 8 C py Vector 73 Occ=0.000000D+00 E= 1.342855D-01 MO Center= -1.1D-01, -4.9D-01, -9.9D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.187951 22 H s 527 4.409772 21 H s 131 -4.321935 5 C px 517 -4.038623 20 H s 149 -3.290483 6 H s 287 2.723266 11 C py 170 2.363458 7 C px 286 -2.272206 11 C px 430 1.988239 16 N s 43 1.931117 2 N s Vector 74 Occ=0.000000D+00 E= 1.507391D-01 MO Center= 7.6D-01, -2.9D-01, 5.0D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.942836 10 C px 169 8.258451 7 C s 199 6.704760 8 C px 102 6.497378 4 C px 43 6.155419 2 N s 430 6.162856 16 N s 314 -5.727341 12 N s 130 -4.946912 5 C s 103 4.316387 4 C py 133 3.523930 5 C pz Vector 75 Occ=0.000000D+00 E= 1.560617D-01 MO Center= -8.3D-01, 3.1D-01, 5.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.438599 7 C s 130 -7.400327 5 C s 430 7.171044 16 N s 43 6.805336 2 N s 102 4.510436 4 C px 199 4.152971 8 C px 133 4.008918 5 C pz 256 -3.630401 10 C s 101 -3.378650 4 C s 198 -3.195202 8 C s Vector 76 Occ=0.000000D+00 E= 1.619263D-01 MO Center= -4.8D-01, 7.0D-02, -2.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.360681 7 C s 133 12.467710 5 C pz 130 -11.251552 5 C s 172 8.086056 7 C pz 199 6.026739 8 C px 102 5.945333 4 C px 131 -5.713476 5 C px 149 -5.019821 6 H s 430 4.612517 16 N s 43 4.383179 2 N s Vector 77 Occ=0.000000D+00 E= 1.711059D-01 MO Center= -4.0D-01, -8.5D-02, -8.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 4.903501 5 C py 171 -3.550269 7 C py 314 -2.709507 12 N s 229 -2.376013 9 C py 527 2.240393 21 H s 257 2.181052 10 C px 102 2.060522 4 C px 14 2.005362 1 O s 45 1.935641 2 N py 432 1.849481 16 N py Vector 78 Occ=0.000000D+00 E= 1.729855D-01 MO Center= -6.1D-01, -4.4D-02, -2.6D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.715680 8 C py 430 -6.842771 16 N s 103 6.800761 4 C py 43 5.158470 2 N s 527 -4.546907 21 H s 132 -4.376390 5 C py 507 3.985261 19 H s 199 -3.770336 8 C px 537 3.648744 22 H s 171 3.383956 7 C py Vector 79 Occ=0.000000D+00 E= 1.868393D-01 MO Center= 1.4D-01, 2.8D-02, -3.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.758534 7 C s 229 -3.698157 9 C py 133 3.500527 5 C pz 200 2.945984 8 C py 537 -2.420755 22 H s 130 -2.324611 5 C s 259 -1.971409 10 C pz 288 1.847916 11 C pz 430 -1.799022 16 N s 507 -1.775020 19 H s Vector 80 Occ=0.000000D+00 E= 1.880992D-01 MO Center= 6.9D-01, -6.6D-02, 6.2D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.291832 7 C s 130 -7.769671 5 C s 133 5.737863 5 C pz 199 4.628831 8 C px 430 4.307379 16 N s 102 3.628443 4 C px 256 -3.581088 10 C s 198 -3.476789 8 C s 101 -3.427433 4 C s 172 3.244701 7 C pz Vector 81 Occ=0.000000D+00 E= 2.005523D-01 MO Center= 4.0D-01, 6.8D-01, -2.1D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.213197 12 N s 132 5.410747 5 C py 229 4.837810 9 C py 257 -4.747804 10 C px 287 3.740292 11 C py 343 -3.533615 13 O s 103 -3.466701 4 C py 228 3.330554 9 C px 537 2.968134 22 H s 199 -2.663716 8 C px Vector 82 Occ=0.000000D+00 E= 2.034040D-01 MO Center= 8.1D-02, -1.2D-01, 4.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.587969 2 N s 169 -5.921899 7 C s 103 3.594928 4 C py 230 3.043301 9 C pz 14 -2.915173 1 O s 287 -2.636362 11 C py 517 2.522320 20 H s 102 2.498533 4 C px 72 -2.418914 3 O s 132 2.312098 5 C py Vector 83 Occ=0.000000D+00 E= 2.076258D-01 MO Center= -6.1D-01, -7.3D-02, -4.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.046987 7 C s 132 -3.678983 5 C py 43 3.206118 2 N s 287 -2.788670 11 C py 430 -2.795321 16 N s 527 -2.778198 21 H s 200 2.753260 8 C py 259 -2.718535 10 C pz 133 2.653876 5 C pz 229 -2.384631 9 C py Vector 84 Occ=0.000000D+00 E= 2.087626D-01 MO Center= 2.3D-02, -3.0D-01, -5.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.396903 7 C s 314 8.212365 12 N s 133 5.749772 5 C pz 257 -5.738062 10 C px 130 -4.473313 5 C s 131 -4.424408 5 C px 517 -2.793558 20 H s 43 2.684492 2 N s 228 2.696649 9 C px 372 -2.390691 14 O s Vector 85 Occ=0.000000D+00 E= 2.178777D-01 MO Center= 1.5D-02, -6.5D-01, -3.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.233007 7 C s 130 -6.730593 5 C s 199 5.589433 8 C px 287 5.155368 11 C py 537 4.643839 22 H s 430 4.431099 16 N s 133 3.989621 5 C pz 257 3.991286 10 C px 149 3.568250 6 H s 314 -3.264242 12 N s Vector 86 Occ=0.000000D+00 E= 2.208336D-01 MO Center= -9.5D-01, -4.1D-01, -3.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 5.056582 5 C px 149 4.114596 6 H s 286 3.999824 11 C px 287 -3.945719 11 C py 430 -3.925918 16 N s 201 3.861035 8 C pz 132 -2.949172 5 C py 459 2.896045 17 O s 104 2.823952 4 C pz 537 -2.780772 22 H s Vector 87 Occ=0.000000D+00 E= 2.258047D-01 MO Center= -6.3D-01, 3.2D-01, -5.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.414773 7 C s 130 -10.979345 5 C s 172 5.609304 7 C pz 133 5.175733 5 C pz 131 5.137418 5 C px 198 -4.348413 8 C s 101 -3.835126 4 C s 201 3.694859 8 C pz 227 -3.705661 9 C s 285 -3.670205 11 C s Vector 88 Occ=0.000000D+00 E= 2.284755D-01 MO Center= -1.3D-01, -5.2D-01, -5.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 6.189179 11 C py 537 5.982112 22 H s 43 -5.606394 2 N s 286 -5.201750 11 C px 131 -4.687847 5 C px 169 -4.416823 7 C s 149 -4.348292 6 H s 103 -3.958616 4 C py 104 -3.028458 4 C pz 257 3.025684 10 C px Vector 89 Occ=0.000000D+00 E= 2.353426D-01 MO Center= 1.2D-01, -4.8D-01, 2.6D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 9.490520 12 N s 229 6.474210 9 C py 169 -6.389614 7 C s 259 -5.881450 10 C pz 102 -5.199817 4 C px 257 -5.008908 10 C px 430 4.560055 16 N s 200 -4.049173 8 C py 372 -3.770564 14 O s 488 -3.602841 18 O s Vector 90 Occ=0.000000D+00 E= 2.434742D-01 MO Center= 5.2D-01, 3.3D-02, -4.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.615117 7 C s 200 8.733793 8 C py 133 7.458162 5 C pz 130 -5.142957 5 C s 201 -5.039870 8 C pz 229 -5.007131 9 C py 430 -4.813437 16 N s 230 3.787808 9 C pz 517 3.778908 20 H s 258 3.678397 10 C py Vector 91 Occ=0.000000D+00 E= 2.451087D-01 MO Center= -2.2D-01, 5.5D-01, -3.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.027024 7 C s 314 5.843950 12 N s 201 5.202261 8 C pz 488 5.000602 18 O s 130 -4.823208 5 C s 230 -4.701815 9 C pz 430 -4.369848 16 N s 131 4.330269 5 C px 507 -3.744194 19 H s 517 3.743940 20 H s Vector 92 Occ=0.000000D+00 E= 2.469088D-01 MO Center= 2.7D-01, 3.6D-01, -4.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.550395 2 N s 131 -5.970290 5 C px 314 5.630791 12 N s 430 5.343404 16 N s 102 4.596229 4 C px 170 4.592385 7 C px 517 -4.446124 20 H s 507 3.937695 19 H s 103 3.569740 4 C py 200 -3.555397 8 C py Vector 93 Occ=0.000000D+00 E= 2.517862D-01 MO Center= -8.4D-01, -3.1D-01, -1.1D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.777576 7 C s 527 6.981024 21 H s 130 -6.786560 5 C s 133 5.725417 5 C pz 14 -5.552849 1 O s 43 4.922666 2 N s 171 -4.896202 7 C py 72 4.854996 3 O s 44 4.623124 2 N px 104 4.592922 4 C pz Vector 94 Occ=0.000000D+00 E= 2.537690D-01 MO Center= 2.6D-01, 5.4D-01, -2.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 11.219596 16 N s 316 7.702766 12 N py 229 6.966155 9 C py 343 -6.837595 13 O s 258 -6.543947 10 C py 200 -6.407824 8 C py 287 5.980487 11 C py 459 -5.611453 17 O s 372 5.290010 14 O s 133 -4.767482 5 C pz Vector 95 Occ=0.000000D+00 E= 2.562964D-01 MO Center= -3.0D-01, -5.4D-02, 1.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.926825 7 C s 257 9.455529 10 C px 133 8.928635 5 C pz 199 8.198794 8 C px 228 -5.526719 9 C px 149 5.354372 6 H s 288 5.278939 11 C pz 314 -5.175924 12 N s 130 -5.106286 5 C s 43 -5.050211 2 N s Vector 96 Occ=0.000000D+00 E= 2.612265D-01 MO Center= 6.4D-01, -5.9D-01, -3.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.780333 12 N s 169 -7.537869 7 C s 537 -6.034610 22 H s 287 -5.024398 11 C py 430 4.972882 16 N s 488 -4.389939 18 O s 200 -4.173450 8 C py 372 -3.516519 14 O s 199 3.473835 8 C px 343 -3.467190 13 O s Vector 97 Occ=0.000000D+00 E= 2.635466D-01 MO Center= -1.6D-01, 2.8D-01, -3.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -11.218303 10 C px 169 10.547443 7 C s 228 10.449045 9 C px 131 10.218830 5 C px 314 9.513809 12 N s 133 8.360409 5 C pz 286 7.171120 11 C px 459 -6.185451 17 O s 102 -6.105778 4 C px 199 -5.810672 8 C px Vector 98 Occ=0.000000D+00 E= 2.725497D-01 MO Center= -4.7D-01, -6.2D-02, -4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.636682 7 C s 130 -10.190466 5 C s 172 6.852813 7 C pz 103 -6.695952 4 C py 133 5.949658 5 C pz 314 -5.028380 12 N s 287 4.941500 11 C py 286 4.507891 11 C px 258 -4.222177 10 C py 200 -4.025935 8 C py Vector 99 Occ=0.000000D+00 E= 2.805757D-01 MO Center= -6.0D-01, 4.5D-01, -9.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.946388 16 N s 200 -11.525946 8 C py 199 8.457327 8 C px 103 -8.360390 4 C py 43 -7.933779 2 N s 169 5.567428 7 C s 459 -5.543678 17 O s 132 4.386670 5 C py 130 -4.276085 5 C s 14 3.963042 1 O s Vector 100 Occ=0.000000D+00 E= 2.839066D-01 MO Center= -3.7D-01, 8.6D-02, -6.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.527920 7 C s 316 -7.105332 12 N py 132 -6.142142 5 C py 131 -5.882013 5 C px 343 5.687960 13 O s 200 4.957483 8 C py 149 -4.784082 6 H s 172 4.776727 7 C pz 372 -4.758169 14 O s 43 -4.660270 2 N s Vector 101 Occ=0.000000D+00 E= 2.860395D-01 MO Center= -7.0D-01, -3.2D-01, -2.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 42.298342 7 C s 130 -22.667277 5 C s 43 22.383929 2 N s 133 21.216206 5 C pz 430 17.225980 16 N s 102 11.231783 4 C px 199 11.000631 8 C px 172 10.688613 7 C pz 256 -9.693214 10 C s 103 9.562558 4 C py Vector 102 Occ=0.000000D+00 E= 2.934872D-01 MO Center= -4.5D-01, -1.7D-01, -5.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.015269 7 C s 314 -7.314869 12 N s 14 -5.837970 1 O s 43 5.466787 2 N s 45 -5.036198 2 N py 103 4.581425 4 C py 372 4.586015 14 O s 286 4.307393 11 C px 229 4.208120 9 C py 316 4.132278 12 N py Vector 103 Occ=0.000000D+00 E= 2.943152D-01 MO Center= -7.4D-01, -7.5D-01, -7.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 12.735543 2 N s 169 -11.422667 7 C s 103 11.222963 4 C py 133 -10.555185 5 C pz 314 7.543135 12 N s 132 -6.577614 5 C py 200 6.237928 8 C py 104 5.950081 4 C pz 199 -5.305213 8 C px 459 5.217403 17 O s Vector 104 Occ=0.000000D+00 E= 2.972185D-01 MO Center= 7.5D-01, -1.1D-01, 1.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 18.810569 12 N s 257 -17.329925 10 C px 43 -15.809592 2 N s 103 -11.098134 4 C py 102 -10.200263 4 C px 104 -8.467602 4 C pz 259 -8.036400 10 C pz 343 -7.233809 13 O s 287 6.544141 11 C py 258 -6.279159 10 C py Vector 105 Occ=0.000000D+00 E= 3.005539D-01 MO Center= -1.5D-01, -1.8D-01, -2.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 13.909736 10 C px 430 12.588146 16 N s 314 -11.587957 12 N s 199 9.576714 8 C px 102 7.822081 4 C px 286 -7.384933 11 C px 43 6.759602 2 N s 133 6.146583 5 C pz 229 5.667669 9 C py 200 -5.454747 8 C py Vector 106 Occ=0.000000D+00 E= 3.048179D-01 MO Center= -4.0D-01, -6.3D-01, -4.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.759141 7 C s 133 16.287584 5 C pz 130 -11.680822 5 C s 102 10.397062 4 C px 44 -9.623559 2 N px 72 -8.543729 3 O s 14 6.087514 1 O s 200 5.801630 8 C py 314 5.634341 12 N s 259 -4.531816 10 C pz Vector 107 Occ=0.000000D+00 E= 3.120158D-01 MO Center= 4.1D-01, 1.5D-01, 4.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 14.066405 12 N s 257 -11.766018 10 C px 43 -11.366564 2 N s 430 -10.033106 16 N s 200 9.174757 8 C py 169 7.544194 7 C s 103 -7.092697 4 C py 133 5.777754 5 C pz 102 -5.357722 4 C px 459 5.138252 17 O s Vector 108 Occ=0.000000D+00 E= 3.166070D-01 MO Center= -4.4D-01, -2.6D-01, 2.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 12.465482 16 N s 286 10.230552 11 C px 43 -9.253116 2 N s 102 -9.122581 4 C px 488 -8.900812 18 O s 316 8.546725 12 N py 431 -8.304263 16 N px 199 8.122113 8 C px 72 7.919385 3 O s 200 -7.794396 8 C py Vector 109 Occ=0.000000D+00 E= 3.240537D-01 MO Center= -1.3D-01, -2.5D-01, -3.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.931608 16 N s 169 18.820689 7 C s 130 -10.805294 5 C s 199 10.055105 8 C px 200 -8.344439 8 C py 102 8.007321 4 C px 133 7.995504 5 C pz 131 -7.548543 5 C px 172 5.250771 7 C pz 103 -4.936857 4 C py Vector 110 Occ=0.000000D+00 E= 3.287411D-01 MO Center= -5.6D-01, 1.1D-03, -3.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 11.788253 5 C py 200 -7.413528 8 C py 459 -6.079641 17 O s 103 -5.892087 4 C py 14 5.064897 1 O s 430 5.055811 16 N s 431 4.633050 16 N px 171 -4.529056 7 C py 43 -4.416217 2 N s 314 4.260425 12 N s Vector 111 Occ=0.000000D+00 E= 3.322856D-01 MO Center= -8.5D-03, -1.3D-01, -8.2D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.486750 7 C s 43 17.019194 2 N s 130 -11.933556 5 C s 133 9.247653 5 C pz 199 8.091471 8 C px 172 6.003022 7 C pz 103 5.350386 4 C py 228 -5.329317 9 C px 102 5.295399 4 C px 316 5.299737 12 N py Vector 112 Occ=0.000000D+00 E= 3.381041D-01 MO Center= 3.6D-01, 4.6D-01, -2.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 12.414797 16 N s 169 12.212054 7 C s 199 9.326343 8 C px 130 -8.094966 5 C s 229 7.229096 9 C py 258 -6.709629 10 C py 133 6.147197 5 C pz 200 -6.169250 8 C py 316 5.672476 12 N py 343 -5.216088 13 O s Vector 113 Occ=0.000000D+00 E= 3.447169D-01 MO Center= 8.4D-03, 7.9D-03, 1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.921180 16 N s 169 6.966027 7 C s 133 6.287652 5 C pz 104 -4.558727 4 C pz 200 -3.881196 8 C py 201 -3.800710 8 C pz 314 3.566290 12 N s 194 -3.369970 8 C s 102 -3.275418 4 C px 103 -3.230860 4 C py Vector 114 Occ=0.000000D+00 E= 3.538430D-01 MO Center= 7.9D-01, 7.9D-02, 1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 8.946129 12 N s 430 7.204148 16 N s 132 -6.804959 5 C py 43 -6.455091 2 N s 488 -6.117431 18 O s 431 -5.031418 16 N px 372 -5.004400 14 O s 286 -4.162726 11 C px 316 -3.885232 12 N py 229 3.832133 9 C py Vector 115 Occ=0.000000D+00 E= 3.541095D-01 MO Center= 3.9D-01, -4.4D-02, 2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.121820 7 C s 133 13.331489 5 C pz 228 9.664265 9 C px 130 -8.363494 5 C s 316 -7.239071 12 N py 257 -6.959924 10 C px 102 5.529976 4 C px 200 5.519633 8 C py 43 5.124399 2 N s 372 -5.126971 14 O s Vector 116 Occ=0.000000D+00 E= 3.559627D-01 MO Center= 7.0D-02, 4.1D-01, 4.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 9.528348 16 N s 43 6.498456 2 N s 169 6.379761 7 C s 314 5.726295 12 N s 130 -4.557761 5 C s 257 -4.448155 10 C px 229 4.376541 9 C py 259 -4.374706 10 C pz 256 -3.515008 10 C s 14 -3.408805 1 O s Vector 117 Occ=0.000000D+00 E= 3.654846D-01 MO Center= -4.5D-01, 7.7D-02, -1.1D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.928151 16 N s 200 -8.048406 8 C py 169 6.278515 7 C s 229 6.167310 9 C py 171 5.799487 7 C py 201 5.776293 8 C pz 287 5.708385 11 C py 258 -5.628791 10 C py 104 -5.561651 4 C pz 132 -5.339076 5 C py Vector 118 Occ=0.000000D+00 E= 3.697975D-01 MO Center= -2.8D-01, -1.4D-01, 3.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 11.839333 5 C py 430 -9.695298 16 N s 43 8.455585 2 N s 169 -7.967968 7 C s 257 -7.794919 10 C px 431 7.749070 16 N px 199 -7.602828 8 C px 488 7.195870 18 O s 287 6.696632 11 C py 432 5.930569 16 N py Vector 119 Occ=0.000000D+00 E= 3.745665D-01 MO Center= 4.9D-02, -5.0D-01, 1.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.678001 2 N s 102 11.532697 4 C px 169 10.505747 7 C s 314 10.374566 12 N s 130 -9.742631 5 C s 72 -7.833048 3 O s 103 7.839886 4 C py 44 -7.599751 2 N px 256 -7.093802 10 C s 287 -6.832489 11 C py Vector 120 Occ=0.000000D+00 E= 3.759548D-01 MO Center= -5.1D-01, -1.4D-01, 5.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -8.409091 16 N s 132 7.769694 5 C py 43 -6.611674 2 N s 229 6.446918 9 C py 44 -5.433373 2 N px 14 5.357318 1 O s 103 -5.311361 4 C py 130 4.153851 5 C s 45 4.066718 2 N py 286 -3.679455 11 C px Vector 121 Occ=0.000000D+00 E= 3.820651D-01 MO Center= 1.5D-01, 8.1D-02, -4.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.390411 7 C s 172 3.933718 7 C pz 430 -3.816772 16 N s 286 -3.777117 11 C px 516 -3.580801 20 H s 223 3.441864 9 C s 130 -3.390885 5 C s 317 -3.372507 12 N pz 259 3.027129 10 C pz 43 -2.905545 2 N s Vector 122 Occ=0.000000D+00 E= 3.895446D-01 MO Center= 3.6D-01, -2.2D-01, 3.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.253486 16 N s 287 5.783018 11 C py 132 5.470920 5 C py 130 -5.313084 5 C s 314 5.115938 12 N s 229 4.675296 9 C py 104 4.569735 4 C pz 44 -4.514814 2 N px 169 4.520076 7 C s 288 -4.411696 11 C pz Vector 123 Occ=0.000000D+00 E= 3.926122D-01 MO Center= -7.6D-01, -2.8D-01, -3.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.496190 7 C s 131 -7.458101 5 C px 133 5.125532 5 C pz 132 -5.041573 5 C py 149 -4.936916 6 H s 200 4.463862 8 C py 148 -3.257653 6 H s 165 2.939648 7 C s 257 -2.367057 10 C px 259 -2.348772 10 C pz Vector 124 Occ=0.000000D+00 E= 3.997023D-01 MO Center= 2.3D-01, -9.2D-02, 3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.593122 7 C s 130 -6.558279 5 C s 131 5.035788 5 C px 287 5.044908 11 C py 133 4.523362 5 C pz 257 4.265948 10 C px 285 -4.169240 11 C s 537 4.158545 22 H s 230 -3.533152 9 C pz 149 3.179948 6 H s Vector 125 Occ=0.000000D+00 E= 4.065829D-01 MO Center= -1.1D-01, 4.4D-01, 3.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 9.636607 5 C py 229 7.562263 9 C py 316 6.677076 12 N py 43 6.600893 2 N s 287 6.580841 11 C py 200 -5.600606 8 C py 103 -5.086935 4 C py 258 -5.054599 10 C py 343 -4.588419 13 O s 372 4.319128 14 O s Vector 126 Occ=0.000000D+00 E= 4.081942D-01 MO Center= 4.5D-01, 3.7D-01, 2.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.366519 7 C s 130 -10.165990 5 C s 133 10.187069 5 C pz 229 -7.593355 9 C py 259 -7.042242 10 C pz 200 6.589590 8 C py 102 5.553065 4 C px 44 -5.452780 2 N px 230 5.172141 9 C pz 72 -4.561902 3 O s Vector 127 Occ=0.000000D+00 E= 4.099965D-01 MO Center= -2.4D-01, 5.5D-01, -1.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 4.912341 5 C px 488 -4.333108 18 O s 171 -4.073139 7 C py 431 -3.730291 16 N px 286 3.556083 11 C px 102 -3.355224 4 C px 201 -3.233921 8 C pz 507 -3.114960 19 H s 14 -3.023999 1 O s 44 2.918646 2 N px Vector 128 Occ=0.000000D+00 E= 4.125845D-01 MO Center= -2.5D-03, -1.0D-01, -3.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.988516 7 C s 286 8.686414 11 C px 199 7.263626 8 C px 104 5.917009 4 C pz 130 -5.277124 5 C s 431 -5.263584 16 N px 537 -4.332854 22 H s 102 -4.199578 4 C px 401 -4.084806 15 O s 43 3.928174 2 N s Vector 129 Occ=0.000000D+00 E= 4.165389D-01 MO Center= 5.2D-03, 6.5D-01, 3.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 10.658024 11 C px 131 10.591523 5 C px 102 -9.603563 4 C px 199 -9.436068 8 C px 257 -8.796425 10 C px 228 8.007787 9 C px 169 7.788576 7 C s 44 6.323137 2 N px 316 6.114466 12 N py 488 5.821709 18 O s Vector 130 Occ=0.000000D+00 E= 4.209112D-01 MO Center= -4.7D-01, -2.1D-01, -1.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.587668 7 C s 130 -11.503380 5 C s 430 7.279399 16 N s 172 6.853241 7 C pz 131 6.747595 5 C px 286 5.675808 11 C px 101 -5.262182 4 C s 256 -4.955744 10 C s 198 -4.817180 8 C s 259 -4.827465 10 C pz Vector 131 Occ=0.000000D+00 E= 4.316194D-01 MO Center= -3.4D-01, 1.1D+00, 2.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 12.485400 8 C px 133 10.365239 5 C pz 228 -9.999514 9 C px 257 9.353737 10 C px 201 -8.926461 8 C pz 102 8.754248 4 C px 286 -7.187487 11 C px 431 -6.598150 16 N px 169 5.481771 7 C s 230 5.398128 9 C pz Vector 132 Occ=0.000000D+00 E= 4.333646D-01 MO Center= -2.5D-01, 3.2D-01, -2.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.109173 7 C s 316 -6.091143 12 N py 433 5.701510 16 N pz 43 5.429859 2 N s 229 -4.583839 9 C py 130 -4.536992 5 C s 132 4.401020 5 C py 228 4.421552 9 C px 517 -4.296442 20 H s 258 4.252941 10 C py Vector 133 Occ=0.000000D+00 E= 4.363111D-01 MO Center= 1.0D+00, -2.5D-02, 4.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 9.098868 12 N py 200 -8.074777 8 C py 430 7.804025 16 N s 44 -6.852931 2 N px 258 -6.508972 10 C py 229 5.942866 9 C py 343 -5.459119 13 O s 132 5.399246 5 C py 102 4.986055 4 C px 257 4.502272 10 C px Vector 134 Occ=0.000000D+00 E= 4.371950D-01 MO Center= -3.8D-01, -2.6D-01, -9.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 13.778643 8 C py 132 -11.097002 5 C py 432 -9.746404 16 N py 103 8.752249 4 C py 104 8.458399 4 C pz 169 8.215705 7 C s 130 -6.936750 5 C s 102 5.974856 4 C px 228 5.398446 9 C px 288 -5.098009 11 C pz Vector 135 Occ=0.000000D+00 E= 4.398317D-01 MO Center= 2.6D-01, -1.7D-01, -6.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.641766 7 C s 130 -10.993648 5 C s 102 10.828793 4 C px 199 10.226013 8 C px 259 10.079184 10 C pz 230 -9.617875 9 C pz 201 8.662547 8 C pz 44 -7.933867 2 N px 257 7.691809 10 C px 430 7.495768 16 N s Vector 136 Occ=0.000000D+00 E= 4.416465D-01 MO Center= -5.8D-01, 1.0D+00, 5.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 9.798049 10 C px 546 8.808079 23 H s 286 -8.623022 11 C px 199 7.698570 8 C px 102 7.610520 4 C px 228 -7.105587 9 C px 229 7.049844 9 C py 401 -6.278454 15 O s 131 -5.770794 5 C px 200 -5.099094 8 C py Vector 137 Occ=0.000000D+00 E= 4.472769D-01 MO Center= 1.4D-01, -2.2D-01, 1.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.318090 10 C px 287 -7.249747 11 C py 103 6.240815 4 C py 315 -5.273847 12 N px 401 5.153110 15 O s 200 -4.718844 8 C py 104 4.368628 4 C pz 228 -3.954534 9 C px 314 3.863061 12 N s 169 -3.639384 7 C s Vector 138 Occ=0.000000D+00 E= 4.504017D-01 MO Center= 7.7D-01, -1.2D-01, 9.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.656180 7 C s 130 -10.324071 5 C s 286 10.157012 11 C px 103 -9.092013 4 C py 287 8.938363 11 C py 133 8.422330 5 C pz 316 8.136267 12 N py 257 -7.992817 10 C px 132 7.603624 5 C py 43 7.369428 2 N s Vector 139 Occ=0.000000D+00 E= 4.574444D-01 MO Center= 3.8D-02, -7.9D-01, 2.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 9.942273 5 C py 169 -9.496605 7 C s 45 8.399321 2 N py 103 -8.056844 4 C py 287 7.950989 11 C py 229 6.809989 9 C py 258 -6.476442 10 C py 14 6.414035 1 O s 315 -6.287450 12 N px 257 5.857002 10 C px Vector 140 Occ=0.000000D+00 E= 4.607882D-01 MO Center= 2.1D-01, -4.5D-01, 4.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 258 7.434548 10 C py 401 -6.663441 15 O s 229 -5.291170 9 C py 316 -4.968345 12 N py 228 4.742951 9 C px 431 4.692284 16 N px 45 4.461531 2 N py 200 3.811963 8 C py 287 -3.787389 11 C py 488 3.755766 18 O s Vector 141 Occ=0.000000D+00 E= 4.646115D-01 MO Center= -6.8D-02, 7.9D-02, 2.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 15.981598 5 C py 200 -7.114560 8 C py 316 -6.972274 12 N py 286 -6.856677 11 C px 104 6.541947 4 C pz 432 6.425889 16 N py 44 -5.993734 2 N px 46 -5.871264 2 N pz 430 -5.848824 16 N s 343 5.416775 13 O s Vector 142 Occ=0.000000D+00 E= 4.718591D-01 MO Center= 4.3D-01, -2.9D-01, 1.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -8.894999 10 C px 401 8.891853 15 O s 44 8.445900 2 N px 97 -7.332843 4 C s 169 7.246866 7 C s 546 -7.152346 23 H s 102 -7.102610 4 C px 315 7.132281 12 N px 286 6.258428 11 C px 228 5.931680 9 C px Vector 143 Occ=0.000000D+00 E= 4.764565D-01 MO Center= -2.2D-01, -4.2D-01, -2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.489766 7 C s 43 10.827280 2 N s 130 -10.484745 5 C s 430 10.162905 16 N s 133 7.958464 5 C pz 14 -7.426606 1 O s 228 7.155901 9 C px 252 -6.420785 10 C s 45 -6.169701 2 N py 287 5.830755 11 C py Vector 144 Occ=0.000000D+00 E= 4.855676D-01 MO Center= 7.9D-02, 1.0D+00, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 -10.422396 8 C py 199 10.153248 8 C px 432 8.815581 16 N py 194 8.292325 8 C s 430 7.491125 16 N s 228 -6.690396 9 C px 431 -6.679607 16 N px 169 6.324217 7 C s 316 5.866945 12 N py 133 5.250972 5 C pz Vector 145 Occ=0.000000D+00 E= 4.955149D-01 MO Center= 6.4D-01, 1.3D-01, 1.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 11.417621 11 C px 102 -10.113357 4 C px 229 9.018800 9 C py 258 -8.927190 10 C py 257 -8.555202 10 C px 316 8.437151 12 N py 132 8.303299 5 C py 287 7.798252 11 C py 200 -7.268453 8 C py 401 -6.946171 15 O s Vector 146 Occ=0.000000D+00 E= 5.004034D-01 MO Center= 1.6D-01, -1.4D-03, 1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.902010 7 C s 314 14.052242 12 N s 130 -11.437554 5 C s 43 10.044373 2 N s 133 8.493354 5 C pz 228 7.771706 9 C px 372 -7.581271 14 O s 257 -7.405594 10 C px 343 -6.193007 13 O s 101 -5.398050 4 C s Vector 147 Occ=0.000000D+00 E= 5.059179D-01 MO Center= 1.6D-01, -8.0D-01, -1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 25.528168 2 N s 314 14.761927 12 N s 257 -12.096638 10 C px 132 9.232824 5 C py 72 -9.111052 3 O s 229 8.498803 9 C py 287 7.991641 11 C py 343 -7.846138 13 O s 315 7.541249 12 N px 258 -7.123799 10 C py Vector 148 Occ=0.000000D+00 E= 5.156721D-01 MO Center= 4.4D-01, 5.6D-02, 8.1D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 24.713891 12 N s 169 20.370848 7 C s 43 -13.100906 2 N s 430 -12.850439 16 N s 133 11.090601 5 C pz 257 -10.517644 10 C px 130 -9.812078 5 C s 200 9.792665 8 C py 372 -9.180911 14 O s 343 -7.956753 13 O s Vector 149 Occ=0.000000D+00 E= 5.282707D-01 MO Center= 1.3D-01, 5.5D-01, 4.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.438536 7 C s 430 11.848446 16 N s 199 10.277954 8 C px 200 -10.308939 8 C py 432 7.940111 16 N py 257 6.428851 10 C px 43 -6.051122 2 N s 133 6.023798 5 C pz 316 -4.974428 12 N py 130 -4.914858 5 C s Vector 150 Occ=0.000000D+00 E= 5.306677D-01 MO Center= -6.1D-01, -9.7D-01, -2.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -11.581205 16 N s 200 11.221598 8 C py 199 -10.608299 8 C px 169 -9.999635 7 C s 287 9.802419 11 C py 257 -9.252604 10 C px 431 8.291889 16 N px 133 -7.826600 5 C pz 228 7.705745 9 C px 72 7.303138 3 O s Vector 151 Occ=0.000000D+00 E= 5.377124D-01 MO Center= -4.6D-01, 5.8D-01, 7.1D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -15.949683 16 N s 43 15.108588 2 N s 132 9.094844 5 C py 488 7.878596 18 O s 14 -7.694468 1 O s 459 6.795698 17 O s 126 -5.834265 5 C s 169 5.713012 7 C s 97 3.951605 4 C s 286 3.759899 11 C px Vector 152 Occ=0.000000D+00 E= 5.476441D-01 MO Center= -1.3D-01, -1.6D-01, 1.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 23.724917 2 N s 314 -17.383732 12 N s 430 -17.397033 16 N s 169 16.218845 7 C s 103 13.140685 4 C py 257 13.121185 10 C px 372 12.157757 14 O s 102 11.823299 4 C px 401 11.261275 15 O s 14 -10.370286 1 O s Vector 153 Occ=0.000000D+00 E= 5.630988D-01 MO Center= 7.0D-01, 2.6D-01, 3.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 22.332641 12 N s 169 -14.528379 7 C s 257 -13.542010 10 C px 126 12.070539 5 C s 343 -12.114038 13 O s 430 -12.002773 16 N s 199 -8.497434 8 C px 133 -7.989642 5 C pz 102 -7.688922 4 C px 252 -7.575485 10 C s Vector 154 Occ=0.000000D+00 E= 5.700881D-01 MO Center= -5.9D-01, 3.9D-01, -6.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 22.927771 16 N s 488 -16.563574 18 O s 314 12.990993 12 N s 281 -10.803808 11 C s 200 -10.578353 8 C py 169 -9.596750 7 C s 229 8.467698 9 C py 43 -8.418097 2 N s 258 -7.714253 10 C py 257 -7.399050 10 C px Vector 155 Occ=0.000000D+00 E= 5.784090D-01 MO Center= -7.0D-01, -8.5D-01, -8.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 32.707672 2 N s 72 -17.333216 3 O s 103 14.363324 4 C py 102 12.187839 4 C px 44 -9.170142 2 N px 130 -7.809129 5 C s 169 7.787727 7 C s 459 -7.003333 17 O s 281 -6.952369 11 C s 287 -6.278218 11 C py Vector 156 Occ=0.000000D+00 E= 5.822071D-01 MO Center= 3.9D-02, 3.4D-01, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 24.888882 16 N s 199 13.320579 8 C px 200 -12.439855 8 C py 488 -11.995719 18 O s 169 10.893079 7 C s 257 8.588250 10 C px 431 -7.936714 16 N px 43 -7.384769 2 N s 223 -7.412205 9 C s 130 -7.119737 5 C s Vector 157 Occ=0.000000D+00 E= 5.896939D-01 MO Center= 3.8D-01, -1.1D-01, -1.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 26.920132 16 N s 169 13.037501 7 C s 459 -12.902088 17 O s 372 -11.851315 14 O s 343 11.365145 13 O s 200 -11.137549 8 C py 316 -10.225150 12 N py 14 -9.993023 1 O s 199 10.002911 8 C px 72 9.937699 3 O s Vector 158 Occ=0.000000D+00 E= 5.982424D-01 MO Center= -8.3D-01, 9.1D-02, -6.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.221156 7 C s 459 -20.870396 17 O s 133 15.623532 5 C pz 14 -12.789488 1 O s 431 12.638341 16 N px 488 11.541382 18 O s 430 11.270006 16 N s 432 10.509319 16 N py 72 9.970715 3 O s 257 -9.797730 10 C px Vector 159 Occ=0.000000D+00 E= 6.031634D-01 MO Center= -4.3D-01, -2.5D-01, -1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 9.143852 12 N s 430 8.889396 16 N s 488 -8.360007 18 O s 343 -7.500639 13 O s 72 -7.171193 3 O s 126 -6.748432 5 C s 223 -5.588719 9 C s 43 5.478539 2 N s 194 -5.096915 8 C s 257 -4.893343 10 C px Vector 160 Occ=0.000000D+00 E= 6.069525D-01 MO Center= 2.1D-01, -1.8D-01, -1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.545442 7 C s 430 18.259228 16 N s 126 14.263649 5 C s 43 12.343938 2 N s 343 11.903974 13 O s 130 -11.611940 5 C s 314 -11.480650 12 N s 257 10.109258 10 C px 199 8.621306 8 C px 488 -8.402051 18 O s Vector 161 Occ=0.000000D+00 E= 6.162193D-01 MO Center= -1.4D-01, -2.7D-01, -6.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 16.427411 12 N py 343 -16.108609 13 O s 286 13.294933 11 C px 44 12.769461 2 N px 430 12.799051 16 N s 372 12.280011 14 O s 72 10.921300 3 O s 169 10.100015 7 C s 132 -9.940532 5 C py 14 -8.853311 1 O s Vector 162 Occ=0.000000D+00 E= 6.205542D-01 MO Center= 4.1D-01, 4.8D-02, 2.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 18.448167 17 O s 372 -16.766086 14 O s 316 -16.124470 12 N py 430 -13.112712 16 N s 132 -12.926909 5 C py 343 12.731039 13 O s 200 11.956123 8 C py 14 -11.020996 1 O s 103 9.981623 4 C py 258 9.797346 10 C py Vector 163 Occ=0.000000D+00 E= 6.394207D-01 MO Center= 5.8D-02, -6.5D-01, -1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.452844 1 O s 44 -14.462308 2 N px 72 -13.081394 3 O s 430 -9.378786 16 N s 43 -8.002065 2 N s 223 -7.395502 9 C s 45 6.700359 2 N py 132 6.611993 5 C py 46 -6.220852 2 N pz 229 -6.058914 9 C py Vector 164 Occ=0.000000D+00 E= 6.397354D-01 MO Center= -7.6D-01, -5.5D-01, -6.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 13.585059 3 O s 14 -12.333329 1 O s 44 11.238490 2 N px 169 -10.250026 7 C s 126 6.888481 5 C s 45 -6.728524 2 N py 488 6.576343 18 O s 102 -6.423057 4 C px 286 6.306624 11 C px 165 -6.095199 7 C s Vector 165 Occ=0.000000D+00 E= 6.456781D-01 MO Center= 1.7D-01, 3.3D-01, 5.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -18.344737 18 O s 459 17.408847 17 O s 372 14.295777 14 O s 431 -13.778276 16 N px 316 12.094825 12 N py 343 -10.690150 13 O s 228 -9.757830 9 C px 432 -9.734527 16 N py 132 -8.849615 5 C py 433 -8.416720 16 N pz Vector 166 Occ=0.000000D+00 E= 6.559607D-01 MO Center= -2.6D-02, -5.0D-01, -3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.810551 7 C s 133 10.968380 5 C pz 72 -10.672235 3 O s 102 9.618425 4 C px 44 -9.432181 2 N px 130 -8.686424 5 C s 43 8.088847 2 N s 14 7.111840 1 O s 131 -7.128155 5 C px 316 -6.962749 12 N py Vector 167 Occ=0.000000D+00 E= 6.637875D-01 MO Center= -9.0D-01, -6.0D-02, -1.3D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.358911 7 C s 459 11.468321 17 O s 430 -8.564700 16 N s 431 -8.021984 16 N px 194 7.417241 8 C s 488 -7.129282 18 O s 200 6.980005 8 C py 165 6.445029 7 C s 252 -6.452273 10 C s 316 5.180051 12 N py Vector 168 Occ=0.000000D+00 E= 6.657120D-01 MO Center= -1.0D+00, -4.6D-01, -5.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.043626 2 N s 97 -14.163133 4 C s 14 -10.071081 1 O s 103 8.199896 4 C py 488 -6.125987 18 O s 44 5.448262 2 N px 314 -5.260471 12 N s 132 -4.702794 5 C py 93 4.557653 4 C s 431 -4.528829 16 N px Vector 169 Occ=0.000000D+00 E= 6.748348D-01 MO Center= -7.5D-01, 4.9D-01, -1.3D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.063540 7 C s 165 9.788121 7 C s 223 -9.303778 9 C s 194 7.909755 8 C s 133 7.622138 5 C pz 459 7.149142 17 O s 431 -6.350397 16 N px 488 -5.844655 18 O s 130 -5.789172 5 C s 14 5.027833 1 O s Vector 170 Occ=0.000000D+00 E= 6.772285D-01 MO Center= -5.7D-01, -2.6D-01, -1.2D+00, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.535491 7 C s 133 8.331926 5 C pz 130 -7.656830 5 C s 430 6.427758 16 N s 199 5.678623 8 C px 165 5.531010 7 C s 44 -4.846932 2 N px 132 4.316126 5 C py 72 -4.294347 3 O s 102 4.237161 4 C px Vector 171 Occ=0.000000D+00 E= 6.862352D-01 MO Center= 1.8D-01, 4.9D-01, -3.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 9.196831 10 C s 194 -7.635578 8 C s 314 -7.591029 12 N s 431 6.699151 16 N px 72 -5.151407 3 O s 44 -4.588832 2 N px 229 -4.337431 9 C py 343 4.191017 13 O s 316 -4.130835 12 N py 126 4.016306 5 C s Vector 172 Occ=0.000000D+00 E= 6.897748D-01 MO Center= -4.0D-01, 1.5D-01, -4.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.656168 16 N s 316 10.363390 12 N py 488 -10.088706 18 O s 169 9.107473 7 C s 286 9.136379 11 C px 343 -8.805285 13 O s 199 8.516452 8 C px 44 7.699807 2 N px 72 6.847753 3 O s 14 -6.760011 1 O s Vector 173 Occ=0.000000D+00 E= 6.948287D-01 MO Center= -3.9D-01, 8.0D-01, -6.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.950599 7 C s 72 -9.473706 3 O s 102 8.998513 4 C px 130 -9.012453 5 C s 44 -8.868572 2 N px 431 -7.831572 16 N px 314 7.521501 12 N s 199 7.377975 8 C px 430 7.081467 16 N s 488 -7.059693 18 O s Vector 174 Occ=0.000000D+00 E= 7.087773D-01 MO Center= 4.2D-03, 4.5D-01, 1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.868131 5 C s 43 -5.697581 2 N s 432 5.307104 16 N py 165 -5.245129 7 C s 314 4.899081 12 N s 194 4.807052 8 C s 229 4.421998 9 C py 343 -4.331401 13 O s 252 -3.858640 10 C s 316 3.705149 12 N py Vector 175 Occ=0.000000D+00 E= 7.194372D-01 MO Center= -1.1D-01, 3.9D-02, -9.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -10.594960 12 N s 252 9.703467 10 C s 257 9.682377 10 C px 194 7.783061 8 C s 126 -7.500283 5 C s 199 7.009267 8 C px 132 6.933874 5 C py 169 6.885410 7 C s 223 -6.468472 9 C s 228 -6.277417 9 C px Vector 176 Occ=0.000000D+00 E= 7.289458D-01 MO Center= -1.6D-01, -1.7D-01, -5.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.164010 7 C s 126 -12.844928 5 C s 130 -11.613154 5 C s 165 10.783393 7 C s 97 9.327211 4 C s 133 8.722407 5 C pz 102 7.426370 4 C px 316 -5.602244 12 N py 172 5.482788 7 C pz 430 5.380794 16 N s Vector 177 Occ=0.000000D+00 E= 7.335545D-01 MO Center= 2.7D-01, 9.4D-02, 1.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 14.165362 12 N s 546 7.086918 23 H s 252 -6.969133 10 C s 126 5.031923 5 C s 372 -4.520822 14 O s 401 -4.537999 15 O s 44 -4.265106 2 N px 281 3.878367 11 C s 72 -3.831942 3 O s 343 -3.795629 13 O s Vector 178 Occ=0.000000D+00 E= 7.383705D-01 MO Center= -3.2D-01, -5.7D-02, -7.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 27.754961 7 C s 130 -12.001336 5 C s 43 9.401403 2 N s 133 9.422425 5 C pz 165 7.859971 7 C s 430 7.431731 16 N s 172 6.633321 7 C pz 198 -6.249134 8 C s 459 -6.113649 17 O s 256 -5.443365 10 C s Vector 179 Occ=0.000000D+00 E= 7.471651D-01 MO Center= -2.1D-01, 2.4D-01, 2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.139380 5 C s 252 11.168217 10 C s 281 -8.629612 11 C s 131 -8.311167 5 C px 546 -8.120457 23 H s 194 -5.981125 8 C s 343 5.444645 13 O s 287 5.303949 11 C py 314 -5.070089 12 N s 430 4.760955 16 N s Vector 180 Occ=0.000000D+00 E= 7.577049D-01 MO Center= -8.2D-02, 7.2D-01, -2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 11.649129 23 H s 200 10.245487 8 C py 401 -9.568842 15 O s 223 8.563189 9 C s 169 6.904087 7 C s 130 -5.309783 5 C s 316 -5.220074 12 N py 132 -4.980741 5 C py 133 4.992217 5 C pz 194 4.978200 8 C s Vector 181 Occ=0.000000D+00 E= 7.699895D-01 MO Center= -1.2D+00, -1.4D-01, -1.7D+00, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.097115 7 C s 165 11.393026 7 C s 130 -10.157863 5 C s 131 8.708174 5 C px 286 6.863302 11 C px 516 -5.756855 20 H s 506 -5.361461 19 H s 172 5.111665 7 C pz 257 -4.766039 10 C px 526 -4.676554 21 H s Vector 182 Occ=0.000000D+00 E= 7.790901D-01 MO Center= 7.0D-02, -7.1D-01, -8.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.125534 7 C s 130 -12.931696 5 C s 43 11.817162 2 N s 430 9.664070 16 N s 133 9.161607 5 C pz 287 -8.501842 11 C py 546 -7.999187 23 H s 536 -6.882061 22 H s 102 6.831232 4 C px 199 6.315154 8 C px Vector 183 Occ=0.000000D+00 E= 8.019579D-01 MO Center= 8.0D-02, -3.1D-01, 1.3D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.357954 9 C s 169 7.050121 7 C s 401 -6.805471 15 O s 131 -5.795519 5 C px 281 5.795094 11 C s 252 -5.504482 10 C s 126 4.222296 5 C s 148 -3.919355 6 H s 224 3.799899 9 C px 165 3.553691 7 C s Vector 184 Occ=0.000000D+00 E= 8.074898D-01 MO Center= 3.5D-01, -2.1D-01, 3.1D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.391073 7 C s 130 -15.782140 5 C s 43 11.820871 2 N s 102 11.056396 4 C px 133 11.002166 5 C pz 199 8.915600 8 C px 72 -6.801018 3 O s 430 6.668164 16 N s 286 -5.759826 11 C px 198 -5.689975 8 C s Vector 185 Occ=0.000000D+00 E= 8.107533D-01 MO Center= -1.7D-01, -3.9D-01, -1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -15.728922 4 C s 43 15.323532 2 N s 430 -13.703143 16 N s 252 11.432593 10 C s 194 10.595781 8 C s 223 -9.979080 9 C s 314 -8.938456 12 N s 488 6.526544 18 O s 401 6.256046 15 O s 546 -5.856555 23 H s Vector 186 Occ=0.000000D+00 E= 8.285522D-01 MO Center= -2.5D-01, 1.1D-02, -1.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.142492 16 N s 169 14.046306 7 C s 165 11.044456 7 C s 194 -9.661996 8 C s 130 -8.856478 5 C s 199 7.178863 8 C px 102 6.365970 4 C px 223 5.639937 9 C s 133 5.049014 5 C pz 129 4.837804 5 C pz Vector 187 Occ=0.000000D+00 E= 8.358863D-01 MO Center= 4.6D-01, 2.5D-01, 5.7D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.589285 9 C s 310 -7.939126 12 N s 430 -6.719764 16 N s 169 -6.337762 7 C s 195 -6.345348 8 C px 97 -5.797854 4 C s 130 5.463566 5 C s 194 -5.401675 8 C s 224 -5.189588 9 C px 229 5.103482 9 C py Vector 188 Occ=0.000000D+00 E= 8.477108D-01 MO Center= 8.2D-01, 4.8D-02, 4.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 12.964485 10 C s 314 -11.034907 12 N s 546 7.203190 23 H s 126 -4.702544 5 C s 165 4.232351 7 C s 310 4.241021 12 N s 254 -4.112607 10 C py 132 -3.973653 5 C py 282 -3.819199 11 C px 281 -3.743485 11 C s Vector 189 Occ=0.000000D+00 E= 8.482397D-01 MO Center= -5.9D-02, -4.4D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.735945 7 C s 252 -12.506004 10 C s 43 12.339723 2 N s 130 -11.928533 5 C s 165 10.035643 7 C s 223 9.041626 9 C s 97 -7.453503 4 C s 430 6.932984 16 N s 133 6.614631 5 C pz 287 6.151481 11 C py Vector 190 Occ=0.000000D+00 E= 8.691499D-01 MO Center= 3.5D-01, 8.4D-01, 1.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.271315 9 C s 546 -6.281793 23 H s 165 -5.882228 7 C s 314 -5.649772 12 N s 401 4.984133 15 O s 281 -4.918626 11 C s 97 4.840556 4 C s 257 4.351009 10 C px 195 -3.901998 8 C px 459 3.858568 17 O s Vector 191 Occ=0.000000D+00 E= 8.703045D-01 MO Center= 2.7D-01, -4.2D-01, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.575934 8 C s 223 -9.691209 9 C s 430 -6.993713 16 N s 39 6.831980 2 N s 546 -6.752405 23 H s 97 -5.136793 4 C s 310 -4.976015 12 N s 401 4.880986 15 O s 488 4.653873 18 O s 130 4.146595 5 C s Vector 192 Occ=0.000000D+00 E= 8.829867D-01 MO Center= -3.3D-01, -4.1D-01, -1.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.633617 4 C s 126 -10.730159 5 C s 169 9.781864 7 C s 223 -8.255827 9 C s 165 8.123860 7 C s 43 -7.040900 2 N s 194 6.647396 8 C s 133 5.944289 5 C pz 282 4.515905 11 C px 254 4.167381 10 C py Vector 193 Occ=0.000000D+00 E= 8.873468D-01 MO Center= -7.8D-01, 4.8D-01, -5.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.269772 7 C s 426 -8.623565 16 N s 130 -8.199399 5 C s 126 -7.401184 5 C s 43 7.102953 2 N s 169 6.894232 7 C s 252 6.704583 10 C s 223 -5.983949 9 C s 194 5.349720 8 C s 430 5.236768 16 N s Vector 194 Occ=0.000000D+00 E= 8.947749D-01 MO Center= 4.7D-02, -3.7D-01, 2.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.069635 11 C s 98 -7.660493 4 C px 546 7.234629 23 H s 128 6.093323 5 C py 97 -5.715579 4 C s 195 5.650057 8 C px 430 5.537520 16 N s 282 -5.380414 11 C px 401 -5.325193 15 O s 39 -5.034589 2 N s Vector 195 Occ=0.000000D+00 E= 9.061018D-01 MO Center= -3.6D-01, 1.2D-01, -1.6D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.976816 11 C s 97 -9.385902 4 C s 165 -5.535659 7 C s 254 5.461900 10 C py 426 -4.223308 16 N s 45 4.006736 2 N py 224 -3.970131 9 C px 195 -3.882544 8 C px 132 3.861441 5 C py 225 3.764576 9 C py Vector 196 Occ=0.000000D+00 E= 9.117805D-01 MO Center= 2.8D-01, 4.5D-01, 2.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 6.529195 9 C px 281 -6.508620 11 C s 254 -6.070759 10 C py 257 -5.700194 10 C px 252 4.980051 10 C s 199 -4.932747 8 C px 546 -4.919523 23 H s 283 -4.416746 11 C py 195 4.383273 8 C px 228 4.366459 9 C px Vector 197 Occ=0.000000D+00 E= 9.211206D-01 MO Center= 1.7D-01, -1.4D-01, -9.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 21.908308 11 C s 252 -14.425055 10 C s 97 -10.688776 4 C s 98 -7.838371 4 C px 401 7.268650 15 O s 546 -7.159757 23 H s 430 -6.843273 16 N s 43 -6.265685 2 N s 165 5.379978 7 C s 169 -4.950417 7 C s Vector 198 Occ=0.000000D+00 E= 9.331858D-01 MO Center= -5.4D-01, 5.2D-01, -5.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 11.015260 7 C s 194 -10.293700 8 C s 169 -8.812416 7 C s 223 8.519148 9 C s 401 -6.700170 15 O s 546 6.124533 23 H s 459 -5.230077 17 O s 129 4.483251 5 C pz 132 4.360395 5 C py 130 4.199943 5 C s Vector 199 Occ=0.000000D+00 E= 9.583651D-01 MO Center= -5.9D-02, -1.9D-01, 1.6D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.795032 16 N s 39 6.183224 2 N s 401 -5.223508 15 O s 225 5.036478 9 C py 252 5.017422 10 C s 43 4.383519 2 N s 430 4.165550 16 N s 99 3.719465 4 C py 196 -3.659662 8 C py 253 -3.675008 10 C px Vector 200 Occ=0.000000D+00 E= 9.675609D-01 MO Center= -5.9D-02, -4.0D-01, -3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.953523 7 C s 133 9.058935 5 C pz 39 7.050005 2 N s 130 -6.143791 5 C s 310 4.990785 12 N s 199 4.951208 8 C px 281 -4.858678 11 C s 43 4.580616 2 N s 99 4.451074 4 C py 401 -4.243782 15 O s Vector 201 Occ=0.000000D+00 E= 9.856368D-01 MO Center= 1.1D+00, -2.3D-01, 3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.278304 7 C s 133 4.029324 5 C pz 223 -3.789102 9 C s 316 -3.611129 12 N py 102 3.508314 4 C px 259 3.295467 10 C pz 281 -3.248593 11 C s 103 2.904916 4 C py 317 -2.751969 12 N pz 258 2.724046 10 C py Vector 202 Occ=0.000000D+00 E= 9.891663D-01 MO Center= -7.3D-01, 2.2D-02, -7.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.619355 12 N s 132 3.557768 5 C py 252 -3.482683 10 C s 281 -3.479026 11 C s 196 2.872884 8 C py 430 -2.881902 16 N s 200 -2.755335 8 C py 253 -2.606081 10 C px 401 2.594718 15 O s 103 -2.288018 4 C py Vector 203 Occ=0.000000D+00 E= 9.965636D-01 MO Center= -8.1D-01, -1.6D-01, -2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.680629 12 N s 200 4.640159 8 C py 201 -4.635139 8 C pz 104 4.591294 4 C pz 252 -4.284304 10 C s 257 -3.654911 10 C px 254 -3.182754 10 C py 102 -3.132791 4 C px 433 3.107696 16 N pz 44 2.954221 2 N px Vector 204 Occ=0.000000D+00 E= 1.011096D+00 MO Center= -2.8D-01, 1.7D-01, -4.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.421239 10 C s 310 -5.784268 12 N s 97 5.051023 4 C s 401 -5.033197 15 O s 225 4.912165 9 C py 223 4.530953 9 C s 430 4.192994 16 N s 281 -3.854666 11 C s 39 -3.413798 2 N s 196 -3.113957 8 C py Vector 205 Occ=0.000000D+00 E= 1.020654D+00 MO Center= -2.1D-01, -2.1D-01, -5.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -6.941103 16 N s 194 6.741158 8 C s 43 6.657197 2 N s 281 6.229265 11 C s 314 -5.807981 12 N s 98 -4.442227 4 C px 310 -4.350858 12 N s 546 -4.216263 23 H s 132 4.169413 5 C py 253 3.967429 10 C px Vector 206 Occ=0.000000D+00 E= 1.035576D+00 MO Center= 4.2D-01, -9.6D-02, 2.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.448943 9 C s 126 -8.774742 5 C s 252 -7.115286 10 C s 254 -6.582262 10 C py 224 3.786454 9 C px 282 -3.706246 11 C px 430 -3.676031 16 N s 431 3.650908 16 N px 132 3.525593 5 C py 194 3.502360 8 C s Vector 207 Occ=0.000000D+00 E= 1.048861D+00 MO Center= 1.6D+00, 1.8D-01, 4.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.650990 5 C s 310 -8.125019 12 N s 314 7.776379 12 N s 254 -6.238627 10 C py 225 -5.999572 9 C py 253 5.139027 10 C px 311 4.455502 12 N px 372 -4.458479 14 O s 196 4.413155 8 C py 165 -4.252248 7 C s Vector 208 Occ=0.000000D+00 E= 1.050790D+00 MO Center= -1.0D+00, -8.5D-01, -6.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.039521 5 C s 43 10.176558 2 N s 39 -6.887232 2 N s 223 -5.899297 9 C s 99 -5.104483 4 C py 14 -4.484649 1 O s 430 -4.392315 16 N s 195 4.310353 8 C px 97 3.928007 4 C s 41 -3.631611 2 N py Vector 209 Occ=0.000000D+00 E= 1.056742D+00 MO Center= -1.2D-01, 5.1D-01, 5.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.776507 5 C s 252 -11.129314 10 C s 430 10.462662 16 N s 194 -7.255938 8 C s 97 -5.274081 4 C s 225 -5.267951 9 C py 459 -5.233750 17 O s 228 4.934449 9 C px 314 -4.830484 12 N s 99 -4.489945 4 C py Vector 210 Occ=0.000000D+00 E= 1.068727D+00 MO Center= 2.3D-01, -1.2D-02, -4.4D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.909219 11 C s 169 5.894200 7 C s 126 -5.832917 5 C s 194 -5.414975 8 C s 254 5.434162 10 C py 165 4.995350 7 C s 224 -4.805608 9 C px 130 -4.215990 5 C s 97 4.131765 4 C s 39 -4.071019 2 N s Vector 211 Occ=0.000000D+00 E= 1.081582D+00 MO Center= 2.6D-02, 2.6D-01, -1.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.944334 8 C s 426 -7.177980 16 N s 169 6.646812 7 C s 223 -6.525518 9 C s 165 6.484118 7 C s 126 -6.258074 5 C s 252 4.956029 10 C s 253 -4.851439 10 C px 97 4.725354 4 C s 430 4.622481 16 N s Vector 212 Occ=0.000000D+00 E= 1.105969D+00 MO Center= 2.6D-01, 9.2D-01, 8.4D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 13.335593 8 C s 126 12.958605 5 C s 224 10.724558 9 C px 426 -9.623797 16 N s 169 -7.973548 7 C s 196 7.252274 8 C py 165 -6.262953 7 C s 281 -5.975301 11 C s 310 5.435127 12 N s 252 -4.883597 10 C s Vector 213 Occ=0.000000D+00 E= 1.119336D+00 MO Center= 1.7D-01, 5.3D-02, 7.6D-03, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.178778 11 C s 97 -7.831465 4 C s 252 -6.910943 10 C s 39 5.588150 2 N s 253 5.527521 10 C px 430 -5.437917 16 N s 223 4.960992 9 C s 310 -4.828323 12 N s 99 4.535290 4 C py 165 3.862867 7 C s Vector 214 Occ=0.000000D+00 E= 1.124494D+00 MO Center= 1.6D-01, 5.1D-02, 5.2D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.811343 5 C s 43 -7.768032 2 N s 169 -7.645348 7 C s 194 -7.407271 8 C s 99 -5.691901 4 C py 254 5.308400 10 C py 130 4.951182 5 C s 224 -4.376988 9 C px 283 4.157204 11 C py 225 3.822617 9 C py Vector 215 Occ=0.000000D+00 E= 1.143066D+00 MO Center= -4.2D-01, -4.6D-01, -3.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.265280 9 C s 252 -10.507745 10 C s 281 9.286012 11 C s 126 -9.150840 5 C s 97 -9.063114 4 C s 253 8.763402 10 C px 430 6.903415 16 N s 43 -5.669185 2 N s 314 -5.222828 12 N s 132 -5.125197 5 C py Vector 216 Occ=0.000000D+00 E= 1.148944D+00 MO Center= 1.9D-01, -5.4D-01, -5.4D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.899591 8 C s 43 7.209903 2 N s 97 7.053311 4 C s 281 -5.288093 11 C s 253 -4.652864 10 C px 310 4.116486 12 N s 282 3.716943 11 C px 223 -3.652532 9 C s 39 -3.247780 2 N s 169 3.247165 7 C s Vector 217 Occ=0.000000D+00 E= 1.160092D+00 MO Center= -3.1D-01, -2.3D-01, -3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.753216 5 C s 252 -7.545129 10 C s 196 7.166396 8 C py 194 -6.229595 8 C s 310 5.815914 12 N s 97 -5.359017 4 C s 281 4.555902 11 C s 223 4.068456 9 C s 132 3.827534 5 C py 129 3.791515 5 C pz Vector 218 Occ=0.000000D+00 E= 1.172029D+00 MO Center= 2.3D-01, 1.2D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -5.218826 16 N s 194 -5.105182 8 C s 310 -4.954315 12 N s 126 4.771591 5 C s 169 4.699514 7 C s 224 -4.140078 9 C px 195 -3.899221 8 C px 132 -3.095285 5 C py 254 2.732574 10 C py 343 2.744561 13 O s Vector 219 Occ=0.000000D+00 E= 1.175854D+00 MO Center= 1.0D+00, 4.4D-02, 2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 8.940819 10 C s 430 -5.069712 16 N s 343 -4.434772 13 O s 311 3.539168 12 N px 224 -3.014875 9 C px 401 2.887796 15 O s 372 -2.711747 14 O s 281 -2.637490 11 C s 131 2.590100 5 C px 98 2.543919 4 C px Vector 220 Occ=0.000000D+00 E= 1.185309D+00 MO Center= -4.1D-01, 2.7D-01, -6.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.587773 9 C s 252 -12.932405 10 C s 126 11.971866 5 C s 281 11.504536 11 C s 97 -10.115075 4 C s 426 -8.541848 16 N s 165 8.245082 7 C s 196 7.975146 8 C py 253 7.992064 10 C px 225 -7.948579 9 C py Vector 221 Occ=0.000000D+00 E= 1.187643D+00 MO Center= -4.9D-01, -1.1D+00, -3.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.282474 2 N s 426 6.660458 16 N s 126 -4.496649 5 C s 165 4.508841 7 C s 14 -4.358161 1 O s 127 -4.018564 5 C px 195 3.182754 8 C px 196 -3.170410 8 C py 223 3.099106 9 C s 131 -3.013558 5 C px Vector 222 Occ=0.000000D+00 E= 1.191387D+00 MO Center= -4.4D-01, 1.5D+00, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.741092 5 C s 97 -7.517942 4 C s 459 6.232330 17 O s 401 -5.325112 15 O s 99 -4.316674 4 C py 430 -4.224891 16 N s 426 -4.156721 16 N s 281 4.029853 11 C s 229 3.481460 9 C py 314 2.746345 12 N s Vector 223 Occ=0.000000D+00 E= 1.200019D+00 MO Center= 2.4D-01, -1.4D+00, 3.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.060850 5 C s 430 4.810856 16 N s 165 -4.688559 7 C s 169 -4.074719 7 C s 43 -3.760184 2 N s 488 -3.002329 18 O s 104 -2.774222 4 C pz 343 -2.786260 13 O s 228 -2.186586 9 C px 99 -2.062969 4 C py Vector 224 Occ=0.000000D+00 E= 1.206258D+00 MO Center= 7.6D-02, -2.3D-01, 1.4D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -9.039384 11 C s 252 8.342366 10 C s 126 -6.817857 5 C s 223 -6.190169 9 C s 194 5.187425 8 C s 253 -5.162213 10 C px 283 -4.155638 11 C py 225 3.901283 9 C py 43 3.662716 2 N s 39 3.256479 2 N s Vector 225 Occ=0.000000D+00 E= 1.208818D+00 MO Center= 1.0D-01, -8.4D-01, -1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.335979 5 C s 169 -7.090198 7 C s 223 -7.118131 9 C s 165 -6.355705 7 C s 194 5.149796 8 C s 97 -4.910653 4 C s 253 -4.130026 10 C px 130 3.531660 5 C s 281 -3.038226 11 C s 43 -3.011753 2 N s Vector 226 Occ=0.000000D+00 E= 1.213846D+00 MO Center= 1.6D-01, -2.6D-01, 1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 5.907665 16 N s 126 5.192010 5 C s 39 -5.028325 2 N s 99 -5.028337 4 C py 132 4.486417 5 C py 169 4.343576 7 C s 488 -3.714007 18 O s 281 3.385262 11 C s 257 3.200407 10 C px 459 -3.196014 17 O s Vector 227 Occ=0.000000D+00 E= 1.226936D+00 MO Center= 8.4D-01, 8.7D-01, 2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.509173 9 C s 194 -8.989395 8 C s 252 -7.969769 10 C s 253 6.431906 10 C px 126 6.330864 5 C s 169 -6.318092 7 C s 165 -5.500969 7 C s 225 -5.115450 9 C py 430 -4.553311 16 N s 310 -4.182847 12 N s Vector 228 Occ=0.000000D+00 E= 1.227740D+00 MO Center= 8.4D-02, -2.8D-01, -8.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -7.173967 3 O s 43 7.072169 2 N s 372 -6.892486 14 O s 314 6.359125 12 N s 430 5.517512 16 N s 281 5.237985 11 C s 39 5.182877 2 N s 103 4.146174 4 C py 287 -4.055486 11 C py 254 3.780558 10 C py Vector 229 Occ=0.000000D+00 E= 1.232366D+00 MO Center= -1.6D-01, 4.1D-01, -4.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.047513 2 N s 165 -6.369246 7 C s 169 -5.302683 7 C s 133 -4.581588 5 C pz 14 -4.529138 1 O s 343 -3.650739 13 O s 72 -3.308519 3 O s 194 -3.217777 8 C s 252 2.941915 10 C s 103 2.737476 4 C py Vector 230 Occ=0.000000D+00 E= 1.239340D+00 MO Center= 1.1D-01, 6.3D-01, 2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.023560 16 N s 126 5.718652 5 C s 314 5.660691 12 N s 488 -5.593436 18 O s 200 -5.210197 8 C py 281 4.775414 11 C s 97 -4.450342 4 C s 343 -4.326099 13 O s 426 3.914931 16 N s 223 3.828838 9 C s Vector 231 Occ=0.000000D+00 E= 1.241954D+00 MO Center= 5.6D-01, 2.5D-01, 2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 14.824118 10 C s 281 -10.274510 11 C s 39 6.181973 2 N s 283 -5.996476 11 C py 253 -5.385818 10 C px 169 4.539767 7 C s 99 4.210130 4 C py 195 -4.178448 8 C px 546 -4.073473 23 H s 126 -3.853244 5 C s Vector 232 Occ=0.000000D+00 E= 1.251639D+00 MO Center= 1.5D-01, -2.1D-01, 8.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.602130 5 C s 281 7.644351 11 C s 99 -6.029412 4 C py 39 -4.899795 2 N s 97 -4.581750 4 C s 283 4.062581 11 C py 426 4.030373 16 N s 194 -3.880040 8 C s 132 3.530514 5 C py 253 3.325283 10 C px Vector 233 Occ=0.000000D+00 E= 1.258022D+00 MO Center= -4.7D-01, -1.3D-01, -8.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.908507 10 C s 43 7.122444 2 N s 194 -7.123197 8 C s 14 -6.191733 1 O s 97 -5.189125 4 C s 281 4.760189 11 C s 126 4.663559 5 C s 223 -4.577880 9 C s 314 -4.463518 12 N s 372 4.475422 14 O s Vector 234 Occ=0.000000D+00 E= 1.262210D+00 MO Center= 3.5D-01, 2.1D-01, -6.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.738304 9 C s 194 -9.533097 8 C s 126 6.558081 5 C s 169 -6.295673 7 C s 97 -5.626923 4 C s 372 -5.329899 14 O s 459 -5.234602 17 O s 310 -4.378091 12 N s 165 -4.227390 7 C s 253 4.123708 10 C px Vector 235 Occ=0.000000D+00 E= 1.264439D+00 MO Center= 6.4D-01, 1.4D-01, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.960288 8 C s 223 -10.503323 9 C s 314 7.034850 12 N s 372 -6.643256 14 O s 43 -5.647071 2 N s 310 5.280536 12 N s 224 4.220091 9 C px 195 3.996491 8 C px 253 -4.001148 10 C px 426 -3.990633 16 N s Vector 236 Occ=0.000000D+00 E= 1.269270D+00 MO Center= -6.5D-01, 5.5D-01, 7.9D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.667744 3 O s 488 -8.454613 18 O s 431 -6.554279 16 N px 44 6.276852 2 N px 14 -6.071093 1 O s 97 -5.413721 4 C s 459 5.406018 17 O s 169 -5.260107 7 C s 343 -4.874274 13 O s 372 4.728220 14 O s Vector 237 Occ=0.000000D+00 E= 1.282902D+00 MO Center= -4.1D-01, -7.3D-01, -3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.374378 16 N s 252 6.968328 10 C s 169 6.404169 7 C s 130 -5.411331 5 C s 426 5.216231 16 N s 72 -5.109222 3 O s 97 -5.067290 4 C s 195 5.037468 8 C px 223 -4.931708 9 C s 199 4.800589 8 C px Vector 238 Occ=0.000000D+00 E= 1.286826D+00 MO Center= -4.7D-01, -2.5D-01, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.078259 17 O s 43 8.505317 2 N s 488 -7.955334 18 O s 14 -7.818944 1 O s 169 7.308165 7 C s 372 -7.093260 14 O s 39 7.043390 2 N s 126 -6.766626 5 C s 252 6.785249 10 C s 431 -6.694618 16 N px Vector 239 Occ=0.000000D+00 E= 1.289430D+00 MO Center= -2.6D-01, -5.5D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.420585 5 C s 194 -7.634201 8 C s 43 -6.469126 2 N s 314 6.156993 12 N s 97 -5.998820 4 C s 459 5.576276 17 O s 254 5.178961 10 C py 372 -5.126530 14 O s 131 -4.777234 5 C px 432 -4.701882 16 N py Vector 240 Occ=0.000000D+00 E= 1.298217D+00 MO Center= -1.8D-01, -2.4D-01, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.904312 12 N s 169 10.184900 7 C s 343 -8.914012 13 O s 72 7.746557 3 O s 97 6.641574 4 C s 281 -6.143884 11 C s 488 6.164804 18 O s 257 -5.590781 10 C px 44 5.473748 2 N px 14 -5.217773 1 O s Vector 241 Occ=0.000000D+00 E= 1.303359D+00 MO Center= -6.6D-01, -6.8D-01, -6.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.002504 5 C s 165 -10.060238 7 C s 169 -8.658419 7 C s 314 -5.916707 12 N s 343 5.139920 13 O s 43 4.950344 2 N s 133 -4.386734 5 C pz 130 4.232965 5 C s 194 -3.643004 8 C s 257 3.648264 10 C px Vector 242 Occ=0.000000D+00 E= 1.313058D+00 MO Center= 3.2D-01, 3.1D-01, 1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 12.109202 8 C s 281 -9.336242 11 C s 343 8.121202 13 O s 223 -6.668045 9 C s 252 6.664195 10 C s 254 -5.129325 10 C py 283 -5.102211 11 C py 224 4.838839 9 C px 39 4.707658 2 N s 316 -4.680042 12 N py Vector 243 Occ=0.000000D+00 E= 1.321874D+00 MO Center= -9.0D-01, 6.0D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.822220 17 O s 223 -7.829662 9 C s 488 -7.478510 18 O s 126 -7.156692 5 C s 314 7.118523 12 N s 194 6.283279 8 C s 430 -6.208513 16 N s 97 5.885266 4 C s 257 -5.424692 10 C px 343 -5.331381 13 O s Vector 244 Occ=0.000000D+00 E= 1.331938D+00 MO Center= 4.0D-01, 1.3D-01, 4.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 19.005563 11 C s 223 -11.136260 9 C s 169 10.460495 7 C s 254 9.936439 10 C py 430 8.794471 16 N s 283 7.735444 11 C py 343 7.618005 13 O s 43 -7.306591 2 N s 314 -7.305525 12 N s 72 6.747053 3 O s Vector 245 Occ=0.000000D+00 E= 1.336751D+00 MO Center= 1.1D-01, 1.5D-01, -1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.784073 4 C s 281 -11.357561 11 C s 169 -10.648366 7 C s 252 10.008979 10 C s 254 9.277010 10 C py 14 8.787431 1 O s 43 -8.344832 2 N s 282 8.225272 11 C px 225 7.632652 9 C py 98 6.893588 4 C px Vector 246 Occ=0.000000D+00 E= 1.342973D+00 MO Center= -2.7D-01, -2.4D-01, -3.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.900453 4 C s 169 7.681888 7 C s 43 6.508962 2 N s 14 -6.354952 1 O s 194 -6.053484 8 C s 282 5.984308 11 C px 314 5.849067 12 N s 39 -5.024726 2 N s 133 4.954357 5 C pz 126 -4.919107 5 C s Vector 247 Occ=0.000000D+00 E= 1.352859D+00 MO Center= 1.4D-02, 5.2D-01, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 14.832774 16 N s 223 -13.447799 9 C s 488 -9.748623 18 O s 372 -8.653956 14 O s 126 7.570327 5 C s 316 -6.455454 12 N py 195 6.029384 8 C px 252 -6.004769 10 C s 343 5.889506 13 O s 314 5.832436 12 N s Vector 248 Occ=0.000000D+00 E= 1.355950D+00 MO Center= -5.1D-01, -1.3D+00, -2.8D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.693627 2 N s 126 -8.858411 5 C s 430 7.123473 16 N s 68 6.807916 3 O s 459 -6.377415 17 O s 72 -6.289902 3 O s 281 -5.839860 11 C s 103 5.556537 4 C py 169 5.424479 7 C s 14 -4.948211 1 O s Vector 249 Occ=0.000000D+00 E= 1.366528D+00 MO Center= 7.4D-01, 2.8D-02, 4.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.067968 1 O s 314 6.907641 12 N s 43 -6.775157 2 N s 98 6.786583 4 C px 252 -6.406843 10 C s 195 -6.199391 8 C px 282 6.196512 11 C px 372 -6.039290 14 O s 126 5.700028 5 C s 426 -4.835147 16 N s Vector 250 Occ=0.000000D+00 E= 1.373328D+00 MO Center= -4.9D-01, 8.6D-01, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.201001 16 N s 459 -10.062107 17 O s 169 8.771936 7 C s 200 -7.308309 8 C py 484 7.212646 18 O s 199 6.476432 8 C px 432 6.073059 16 N py 257 6.021407 10 C px 254 5.492595 10 C py 43 5.323989 2 N s Vector 251 Occ=0.000000D+00 E= 1.378109D+00 MO Center= 5.3D-02, 1.8D-01, -4.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.638887 11 C s 43 -10.266296 2 N s 314 -9.336911 12 N s 459 7.960875 17 O s 72 7.486979 3 O s 169 -7.205575 7 C s 343 7.113181 13 O s 430 -6.820276 16 N s 98 -6.130380 4 C px 97 -5.367090 4 C s Vector 252 Occ=0.000000D+00 E= 1.383314D+00 MO Center= -9.4D-02, -6.3D-01, -6.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.664462 4 C s 430 -11.236043 16 N s 281 -11.012278 11 C s 282 9.482410 11 C px 223 -8.863988 9 C s 98 8.340451 4 C px 14 8.298274 1 O s 252 -8.002065 10 C s 459 7.800164 17 O s 72 -7.042096 3 O s Vector 253 Occ=0.000000D+00 E= 1.394737D+00 MO Center= 4.2D-01, 5.4D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 11.762869 12 N s 343 -10.448194 13 O s 223 -9.893358 9 C s 488 -7.640531 18 O s 339 6.490929 13 O s 430 6.002613 16 N s 316 4.761080 12 N py 281 -4.583504 11 C s 257 -4.556957 10 C px 431 -4.450113 16 N px Vector 254 Occ=0.000000D+00 E= 1.403000D+00 MO Center= 2.5D-01, 4.3D-01, 6.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -13.932392 12 N s 169 13.219579 7 C s 372 13.168995 14 O s 97 10.981856 4 C s 194 10.962570 8 C s 281 -9.410422 11 C s 252 7.903692 10 C s 257 7.341610 10 C px 133 6.976830 5 C pz 130 -6.785466 5 C s Vector 255 Occ=0.000000D+00 E= 1.410651D+00 MO Center= -5.1D-01, 4.3D-01, -3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 10.508727 17 O s 225 -8.031780 9 C py 126 7.659727 5 C s 132 -7.487324 5 C py 14 -7.159463 1 O s 252 -6.872730 10 C s 223 6.626266 9 C s 44 6.344600 2 N px 72 6.312382 3 O s 97 -6.198521 4 C s Vector 256 Occ=0.000000D+00 E= 1.421294D+00 MO Center= -2.8D-01, -2.6D-01, -4.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.319134 4 C s 223 10.060670 9 C s 225 -7.208485 9 C py 488 7.042077 18 O s 254 -6.875314 10 C py 459 -6.605214 17 O s 43 -6.405248 2 N s 72 5.865204 3 O s 431 5.887191 16 N px 165 -4.881223 7 C s Vector 257 Occ=0.000000D+00 E= 1.426388D+00 MO Center= -5.4D-01, -7.7D-02, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 18.984594 4 C s 43 -17.000693 2 N s 488 -11.237657 18 O s 126 -9.045494 5 C s 430 8.117143 16 N s 14 7.754306 1 O s 397 -7.209220 15 O s 281 -6.678934 11 C s 431 -6.456431 16 N px 194 6.410688 8 C s Vector 258 Occ=0.000000D+00 E= 1.430636D+00 MO Center= -5.9D-01, 1.0D-01, -3.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.762401 2 N s 488 -10.802410 18 O s 72 -10.353465 3 O s 459 10.252101 17 O s 126 8.571834 5 C s 431 -7.292706 16 N px 194 -6.632406 8 C s 169 6.545452 7 C s 68 5.873783 3 O s 130 -5.746430 5 C s Vector 259 Occ=0.000000D+00 E= 1.436715D+00 MO Center= -3.4D-01, -5.4D-01, -2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -13.667481 16 N s 281 13.595670 11 C s 72 -9.227161 3 O s 254 8.564139 10 C py 14 8.386353 1 O s 44 -7.772128 2 N px 488 7.271757 18 O s 169 -6.142390 7 C s 339 5.840606 13 O s 343 -5.776984 13 O s Vector 260 Occ=0.000000D+00 E= 1.436992D+00 MO Center= -2.4D-01, -5.6D-01, -5.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.077131 5 C s 194 -14.713835 8 C s 314 -9.972235 12 N s 14 9.349879 1 O s 72 -7.650708 3 O s 97 -7.259433 4 C s 44 -6.564692 2 N px 430 5.751334 16 N s 281 5.718732 11 C s 99 -5.436274 4 C py Vector 261 Occ=0.000000D+00 E= 1.444371D+00 MO Center= 2.9D-01, 8.5D-02, 2.7D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 13.115371 16 N s 254 8.957030 10 C py 194 -8.688325 8 C s 43 -6.556249 2 N s 459 -5.929263 17 O s 14 5.635800 1 O s 281 5.160965 11 C s 343 -4.267719 13 O s 455 4.179108 17 O s 223 -4.119934 9 C s Vector 262 Occ=0.000000D+00 E= 1.450851D+00 MO Center= 5.8D-01, 2.8D-02, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 14.999490 14 O s 316 14.711692 12 N py 343 -13.163536 13 O s 430 11.151474 16 N s 281 9.066448 11 C s 223 -8.387286 9 C s 488 -7.926889 18 O s 368 -6.132875 14 O s 43 -5.940345 2 N s 200 -5.886870 8 C py Vector 263 Occ=0.000000D+00 E= 1.462236D+00 MO Center= -5.9D-01, -4.8D-02, -8.6D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.567363 7 C s 97 16.168282 4 C s 165 12.756752 7 C s 126 -12.154020 5 C s 194 10.778799 8 C s 133 10.614624 5 C pz 314 10.512759 12 N s 130 -10.344308 5 C s 257 -7.154884 10 C px 225 6.980980 9 C py Vector 264 Occ=0.000000D+00 E= 1.469200D+00 MO Center= 4.9D-01, -2.1D-01, -5.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 13.513066 8 C s 316 -11.306775 12 N py 72 -11.064680 3 O s 343 10.882001 13 O s 14 9.655028 1 O s 44 -9.614179 2 N px 430 -9.238877 16 N s 286 -8.118805 11 C px 223 7.649574 9 C s 126 -6.979004 5 C s Vector 265 Occ=0.000000D+00 E= 1.489087D+00 MO Center= -9.9D-02, -4.7D-01, -4.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.638617 4 C s 126 -12.475187 5 C s 194 11.859525 8 C s 281 -10.507110 11 C s 169 -7.650827 7 C s 223 -6.841123 9 C s 282 6.655078 11 C px 165 -6.599519 7 C s 195 5.936686 8 C px 314 5.817333 12 N s Vector 266 Occ=0.000000D+00 E= 1.492604D+00 MO Center= -1.2D-01, 3.2D-01, -2.1D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.536466 7 C s 430 8.488956 16 N s 194 -7.724539 8 C s 169 7.245987 7 C s 223 6.619787 9 C s 199 4.382374 8 C px 224 -4.304538 9 C px 488 -4.265365 18 O s 397 4.001496 15 O s 130 -3.928384 5 C s Vector 267 Occ=0.000000D+00 E= 1.495898D+00 MO Center= -1.2D-01, 1.4D-01, -5.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.301437 9 C s 126 7.629323 5 C s 254 -7.576958 10 C py 281 -6.595010 11 C s 14 5.705165 1 O s 252 4.774136 10 C s 224 4.653205 9 C px 72 -4.390557 3 O s 169 -4.239852 7 C s 44 -4.075693 2 N px Vector 268 Occ=0.000000D+00 E= 1.507474D+00 MO Center= -5.2D-01, -4.8D-01, -4.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 19.204201 5 C s 98 10.790260 4 C px 169 -9.771484 7 C s 252 -9.460826 10 C s 282 9.152075 11 C px 254 8.636290 10 C py 99 -8.499580 4 C py 283 7.649268 11 C py 72 6.952876 3 O s 10 6.896440 1 O s Vector 269 Occ=0.000000D+00 E= 1.508503D+00 MO Center= -6.1D-02, -7.5D-02, -1.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 18.845578 4 C s 252 17.536944 10 C s 281 -12.729701 11 C s 223 -12.124619 9 C s 126 -11.596706 5 C s 225 8.420926 9 C py 282 8.046689 11 C px 430 7.629677 16 N s 253 -7.417956 10 C px 127 -6.808430 5 C px Vector 270 Occ=0.000000D+00 E= 1.515601D+00 MO Center= 1.3D-01, -8.7D-01, -1.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.078985 7 C s 165 8.301564 7 C s 72 -8.083900 3 O s 43 7.881833 2 N s 44 -7.057080 2 N px 102 6.371145 4 C px 130 -5.029907 5 C s 252 -4.767330 10 C s 257 4.539458 10 C px 343 4.477432 13 O s Vector 271 Occ=0.000000D+00 E= 1.525894D+00 MO Center= -7.3D-02, -4.4D-02, -7.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.928177 7 C s 459 -8.127815 17 O s 430 8.032851 16 N s 432 5.288862 16 N py 165 4.759879 7 C s 200 -4.756692 8 C py 194 -4.687388 8 C s 14 -4.600213 1 O s 43 4.325705 2 N s 223 -4.322928 9 C s Vector 272 Occ=0.000000D+00 E= 1.533783D+00 MO Center= -5.6D-02, 1.3D+00, 1.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 28.109886 9 C s 252 -21.698131 10 C s 281 13.576788 11 C s 194 -9.942164 8 C s 546 8.993626 23 H s 253 8.129567 10 C px 401 -7.909858 15 O s 488 -7.055971 18 O s 195 -6.759375 8 C px 430 5.884911 16 N s Vector 273 Occ=0.000000D+00 E= 1.542999D+00 MO Center= -3.3D-01, 1.9D-01, -1.6D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 24.768482 5 C s 252 -19.854813 10 C s 97 -15.567941 4 C s 281 10.808689 11 C s 195 9.616777 8 C px 196 8.179905 8 C py 197 7.200350 8 C pz 484 -6.563784 18 O s 283 6.477894 11 C py 455 6.289788 17 O s Vector 274 Occ=0.000000D+00 E= 1.545636D+00 MO Center= -5.1D-01, -1.6D-01, -6.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -12.438488 11 C s 126 11.708588 5 C s 98 9.533307 4 C px 14 -6.775946 1 O s 195 6.244985 8 C px 224 6.172046 9 C px 97 6.097013 4 C s 169 5.947168 7 C s 282 5.720852 11 C px 10 5.362773 1 O s Vector 275 Occ=0.000000D+00 E= 1.585822D+00 MO Center= -3.9D-01, 4.4D-01, -2.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.718449 5 C s 223 -16.008448 9 C s 97 -12.470902 4 C s 194 12.372036 8 C s 281 11.173143 11 C s 99 -9.283932 4 C py 430 -8.744778 16 N s 283 6.641930 11 C py 195 6.515348 8 C px 254 5.611957 10 C py Vector 276 Occ=0.000000D+00 E= 1.590657D+00 MO Center= -2.2D-01, -2.5D-01, -4.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -11.108696 8 C s 165 10.362264 7 C s 97 -8.108170 4 C s 169 6.749868 7 C s 254 -6.097786 10 C py 430 6.018331 16 N s 129 5.505266 5 C pz 282 -5.490253 11 C px 546 4.946999 23 H s 252 4.806109 10 C s Vector 277 Occ=0.000000D+00 E= 1.595351D+00 MO Center= 1.6D-01, -3.8D-01, -6.2D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 29.899905 11 C s 252 -16.853762 10 C s 97 -16.070361 4 C s 283 6.890553 11 C py 254 6.739399 10 C py 98 -5.402320 4 C px 224 -5.315628 9 C px 223 5.133924 9 C s 253 4.648848 10 C px 277 -4.382784 11 C s Vector 278 Occ=0.000000D+00 E= 1.602154D+00 MO Center= -5.5D-01, 1.8D-01, -4.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 25.144899 5 C s 223 24.408589 9 C s 252 -21.753503 10 C s 194 -21.324097 8 C s 169 -13.949283 7 C s 225 -10.961711 9 C py 43 -9.505125 2 N s 196 7.783891 8 C py 130 7.692844 5 C s 397 7.355744 15 O s Vector 279 Occ=0.000000D+00 E= 1.612230D+00 MO Center= 5.0D-02, 5.4D-01, -2.5D-03, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 16.861441 8 C s 223 -16.712498 9 C s 126 -10.855091 5 C s 252 10.246116 10 C s 169 -8.500668 7 C s 165 -8.098608 7 C s 224 7.018398 9 C px 195 6.631102 8 C px 397 -5.900458 15 O s 99 5.722833 4 C py Vector 280 Occ=0.000000D+00 E= 1.621754D+00 MO Center= -5.4D-01, 7.5D-01, -4.9D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.547909 11 C s 169 -9.811219 7 C s 97 -9.047978 4 C s 194 -8.244326 8 C s 252 -8.088602 10 C s 126 6.723381 5 C s 130 6.164535 5 C s 133 -4.482205 5 C pz 254 4.186866 10 C py 283 3.711104 11 C py Vector 281 Occ=0.000000D+00 E= 1.626119D+00 MO Center= -5.9D-01, -7.2D-01, -4.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.232915 5 C s 223 -9.277439 9 C s 99 -6.435719 4 C py 195 5.448720 8 C px 165 5.310635 7 C s 254 5.213360 10 C py 283 5.085585 11 C py 281 4.905813 11 C s 129 4.715180 5 C pz 39 -4.648763 2 N s Vector 282 Occ=0.000000D+00 E= 1.636420D+00 MO Center= -3.5D-01, -1.8D-01, -2.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.817393 5 C s 196 7.748406 8 C py 430 -6.294898 16 N s 426 -6.123917 16 N s 252 -5.938740 10 C s 225 -5.819652 9 C py 194 -5.732433 8 C s 127 5.660937 5 C px 169 -4.930327 7 C s 223 4.936852 9 C s Vector 283 Occ=0.000000D+00 E= 1.642574D+00 MO Center= -4.2D-01, -6.2D-01, -9.4D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.439238 8 C s 223 -9.362991 9 C s 126 -8.076501 5 C s 252 5.840103 10 C s 169 -5.385562 7 C s 196 -4.480994 8 C py 165 -3.914377 7 C s 225 3.670591 9 C py 397 -3.388860 15 O s 98 -3.246944 4 C px Vector 284 Occ=0.000000D+00 E= 1.660083D+00 MO Center= -7.9D-01, -3.0D-01, -7.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.442084 5 C s 169 10.407113 7 C s 281 9.455003 11 C s 252 -8.084218 10 C s 130 -5.940939 5 C s 194 -5.804519 8 C s 196 5.758600 8 C py 128 5.690846 5 C py 165 5.238465 7 C s 314 4.803101 12 N s Vector 285 Occ=0.000000D+00 E= 1.670701D+00 MO Center= 2.0D+00, 3.1D-02, 6.8D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.672780 5 C s 281 -5.431551 11 C s 223 -4.183342 9 C s 224 3.869832 9 C px 128 3.734766 5 C py 195 3.411694 8 C px 196 3.330438 8 C py 43 -3.235437 2 N s 254 -3.108714 10 C py 343 2.775677 13 O s Vector 286 Occ=0.000000D+00 E= 1.675276D+00 MO Center= -2.8D-01, 4.9D-01, -3.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.828639 4 C s 126 -8.308509 5 C s 129 -6.126530 5 C pz 224 -5.732512 9 C px 43 -5.442003 2 N s 165 -5.264294 7 C s 98 -5.106056 4 C px 195 -4.079817 8 C px 128 4.054509 5 C py 252 3.843851 10 C s Vector 287 Occ=0.000000D+00 E= 1.686432D+00 MO Center= -6.3D-02, -1.3D-04, -3.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.966940 11 C s 426 5.485241 16 N s 223 -5.092099 9 C s 310 -4.983775 12 N s 254 4.822480 10 C py 430 4.364231 16 N s 252 4.121842 10 C s 43 4.096878 2 N s 126 -4.115869 5 C s 195 3.781108 8 C px Vector 288 Occ=0.000000D+00 E= 1.693482D+00 MO Center= -2.8D-01, -4.4D-02, -5.6D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.344109 5 C s 430 5.398422 16 N s 169 -5.149265 7 C s 194 -5.052000 8 C s 281 -5.048339 11 C s 165 -4.961531 7 C s 122 -4.474077 5 C s 426 -4.009442 16 N s 145 -3.895587 5 C dzz 310 3.876488 12 N s Vector 289 Occ=0.000000D+00 E= 1.716426D+00 MO Center= -1.1D+00, -1.0D-01, -6.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 13.053910 8 C s 281 -12.961257 11 C s 223 -8.731995 9 C s 126 8.626641 5 C s 97 7.878486 4 C s 252 7.249760 10 C s 98 5.397600 4 C px 426 -4.653691 16 N s 165 -3.569308 7 C s 129 -3.502192 5 C pz Vector 290 Occ=0.000000D+00 E= 1.723909D+00 MO Center= -1.9D-01, -5.2D-01, -3.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.766617 9 C s 225 -9.053423 9 C py 426 -9.042421 16 N s 126 -8.129977 5 C s 252 -5.802845 10 C s 196 5.757355 8 C py 281 5.716606 11 C s 397 5.303743 15 O s 169 4.860679 7 C s 195 -4.433959 8 C px Vector 291 Occ=0.000000D+00 E= 1.732163D+00 MO Center= -3.4D-02, -1.0D+00, -3.8D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.241697 5 C s 194 -13.666547 8 C s 223 13.059534 9 C s 310 -7.786729 12 N s 39 7.632212 2 N s 97 -7.334327 4 C s 253 6.856267 10 C px 281 6.067442 11 C s 252 -5.954199 10 C s 224 -5.805757 9 C px Vector 292 Occ=0.000000D+00 E= 1.741586D+00 MO Center= 2.9D-01, -6.9D-01, -1.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.777623 5 C s 223 -8.038168 9 C s 310 6.775631 12 N s 97 -6.143073 4 C s 194 5.630796 8 C s 253 -5.497510 10 C px 224 5.359378 9 C px 43 5.236721 2 N s 195 4.688759 8 C px 103 4.187732 4 C py Vector 293 Occ=0.000000D+00 E= 1.761629D+00 MO Center= -9.7D-01, -8.0D-02, -5.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 13.507896 10 C s 223 -9.657584 9 C s 225 7.954276 9 C py 194 7.051616 8 C s 283 -6.411870 11 C py 98 -6.257359 4 C px 253 -6.172359 10 C px 397 -5.973463 15 O s 196 -5.126331 8 C py 99 4.702722 4 C py Vector 294 Occ=0.000000D+00 E= 1.776925D+00 MO Center= -7.6D-01, -3.5D-02, -8.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 -7.527114 10 C py 196 7.414891 8 C py 225 -7.300686 9 C py 224 5.649551 9 C px 282 -4.665069 11 C px 97 4.524352 4 C s 223 4.473417 9 C s 169 -4.397371 7 C s 197 4.161204 8 C pz 126 4.140091 5 C s Vector 295 Occ=0.000000D+00 E= 1.793540D+00 MO Center= 1.9D-01, 8.5D-01, 1.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -8.078054 11 C s 97 7.966441 4 C s 169 -6.773226 7 C s 196 6.017305 8 C py 427 -5.995463 16 N px 430 -4.878132 16 N s 484 -4.549044 18 O s 98 4.231807 4 C px 130 3.981451 5 C s 165 -3.999075 7 C s Vector 296 Occ=0.000000D+00 E= 1.805833D+00 MO Center= -4.7D-01, 4.2D-02, -3.2D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 22.028024 5 C s 122 -7.446323 5 C s 140 -5.405007 5 C dxx 39 -5.004387 2 N s 127 4.884955 5 C px 165 -4.240244 7 C s 224 4.256834 9 C px 145 -4.124932 5 C dzz 281 -3.629835 11 C s 252 3.478071 10 C s Vector 297 Occ=0.000000D+00 E= 1.818786D+00 MO Center= -4.7D-01, -3.5D-01, -4.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.782140 11 C s 310 -6.366771 12 N s 224 -5.488297 9 C px 253 5.370029 10 C px 195 -5.320627 8 C px 223 5.044700 9 C s 196 -4.357854 8 C py 39 -4.336000 2 N s 430 3.756397 16 N s 99 -3.638480 4 C py Vector 298 Occ=0.000000D+00 E= 1.826024D+00 MO Center= 1.3D+00, -8.5D-02, 4.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.901386 11 C s 126 4.385057 5 C s 252 -4.093690 10 C s 97 -4.005418 4 C s 254 3.907117 10 C py 224 -3.233514 9 C px 283 2.820741 11 C py 99 -2.804963 4 C py 253 2.617343 10 C px 310 -2.617333 12 N s Vector 299 Occ=0.000000D+00 E= 1.847548D+00 MO Center= -1.8D-01, 1.6D-01, -1.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.311121 9 C s 426 -7.640700 16 N s 97 -6.513121 4 C s 195 -5.783362 8 C px 225 -5.477840 9 C py 196 4.689252 8 C py 310 -4.159600 12 N s 252 -3.893999 10 C s 397 3.581954 15 O s 428 3.471102 16 N py Vector 300 Occ=0.000000D+00 E= 1.858750D+00 MO Center= -1.1D+00, 2.1D-02, -1.1D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 14.942353 7 C s 126 -11.316376 5 C s 161 -7.316141 7 C s 182 -5.417412 7 C dyy 223 5.040357 9 C s 179 -4.794741 7 C dxx 122 4.456128 5 C s 102 4.157345 4 C px 168 4.007860 7 C pz 143 3.834631 5 C dyy Vector 301 Occ=0.000000D+00 E= 1.866389D+00 MO Center= -4.6D-01, 3.9D-02, -1.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.242937 5 C s 252 6.869407 10 C s 122 -3.804652 5 C s 225 3.814309 9 C py 140 -3.211995 5 C dxx 223 -3.106096 9 C s 311 2.384526 12 N px 145 -2.341157 5 C dzz 147 2.230912 6 H s 41 -2.205268 2 N py Vector 302 Occ=0.000000D+00 E= 1.894075D+00 MO Center= 1.9D-01, -1.6D-01, 1.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.465436 5 C s 223 7.880793 9 C s 281 6.771059 11 C s 253 5.766936 10 C px 310 -4.769631 12 N s 196 4.689127 8 C py 195 -4.588730 8 C px 426 -4.555019 16 N s 225 -4.433228 9 C py 311 3.900160 12 N px Vector 303 Occ=0.000000D+00 E= 1.920131D+00 MO Center= -1.1D+00, -3.7D-01, -6.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.206446 5 C s 223 7.831318 9 C s 194 -7.698086 8 C s 252 -6.286801 10 C s 281 6.117023 11 C s 165 -5.587986 7 C s 97 -4.734145 4 C s 253 4.488022 10 C px 161 3.870911 7 C s 225 -3.722917 9 C py Vector 304 Occ=0.000000D+00 E= 1.953053D+00 MO Center= -8.8D-03, -1.2D+00, -1.1D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 -12.116004 10 C px 194 11.311455 8 C s 310 10.861393 12 N s 126 -9.910699 5 C s 223 -9.238027 9 C s 97 8.264174 4 C s 39 -7.045919 2 N s 99 -6.914197 4 C py 225 6.562620 9 C py 311 -6.007558 12 N px Vector 305 Occ=0.000000D+00 E= 1.966210D+00 MO Center= 6.3D-01, -8.5D-02, 2.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.620251 5 C s 165 -4.516800 7 C s 310 -4.386542 12 N s 122 -4.056834 5 C s 43 3.961217 2 N s 97 -3.953329 4 C s 39 -3.873318 2 N s 140 -3.830291 5 C dxx 430 3.790239 16 N s 314 3.533662 12 N s Vector 306 Occ=0.000000D+00 E= 1.983078D+00 MO Center= 5.4D-02, 3.1D-01, 9.4D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 9.063788 8 C py 426 -8.494766 16 N s 252 -7.501285 10 C s 39 5.091388 2 N s 223 5.010269 9 C s 428 4.864058 16 N py 281 4.733983 11 C s 195 -4.692694 8 C px 427 -4.387597 16 N px 99 3.937667 4 C py Vector 307 Occ=0.000000D+00 E= 1.997634D+00 MO Center= 1.5D+00, -4.0D-01, 5.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.773515 9 C s 426 -6.939268 16 N s 195 -6.114813 8 C px 254 -5.070034 10 C py 312 4.978281 12 N py 281 -3.493496 11 C s 368 3.487789 14 O s 196 3.464677 8 C py 310 -3.464266 12 N s 428 3.379437 16 N py Vector 308 Occ=0.000000D+00 E= 2.022317D+00 MO Center= 7.4D-01, -3.3D-01, 2.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.039557 11 C s 310 -11.786200 12 N s 126 -7.786209 5 C s 426 -6.434257 16 N s 98 -6.206460 4 C px 253 5.861865 10 C px 314 4.367257 12 N s 254 4.034852 10 C py 169 3.622644 7 C s 165 3.502847 7 C s Vector 309 Occ=0.000000D+00 E= 2.026263D+00 MO Center= -3.4D-01, -7.4D-01, -9.1D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 13.651214 16 N s 223 -10.223482 9 C s 39 -9.219754 2 N s 196 -7.424458 8 C py 225 6.939655 9 C py 195 5.188612 8 C px 254 5.018652 10 C py 43 4.788206 2 N s 99 -4.700797 4 C py 41 -4.399447 2 N py Vector 310 Occ=0.000000D+00 E= 2.047647D+00 MO Center= -9.6D-01, -5.7D-01, -2.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.173131 2 N s 426 -9.131752 16 N s 281 8.206025 11 C s 98 -6.108478 4 C px 196 5.863043 8 C py 97 -5.467155 4 C s 99 5.368850 4 C py 282 -5.082124 11 C px 43 -4.971213 2 N s 128 4.365122 5 C py Vector 311 Occ=0.000000D+00 E= 2.056670D+00 MO Center= 1.2D-02, -7.1D-01, 2.0D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 15.708393 2 N s 310 -15.218110 12 N s 426 9.129365 16 N s 43 -6.929578 2 N s 253 6.364445 10 C px 97 -5.732581 4 C s 98 5.241488 4 C px 169 -5.177143 7 C s 41 4.770611 2 N py 128 -4.427131 5 C py Vector 312 Occ=0.000000D+00 E= 2.066982D+00 MO Center= -3.5D-01, 3.2D-01, 5.3D-03, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.918185 9 C s 195 -10.460325 8 C px 39 9.057951 2 N s 99 6.528152 4 C py 194 -5.842844 8 C s 254 -5.022067 10 C py 43 -4.933088 2 N s 224 -4.754723 9 C px 428 4.449116 16 N py 126 -4.140121 5 C s Vector 313 Occ=0.000000D+00 E= 2.083773D+00 MO Center= -1.0D+00, 6.7D-01, -2.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 15.161627 16 N s 281 10.164826 11 C s 194 -8.258749 8 C s 98 -8.081715 4 C px 128 8.085184 5 C py 430 -6.055221 16 N s 195 4.260279 8 C px 282 -4.274046 11 C px 100 -3.942695 4 C pz 310 -3.925553 12 N s Vector 314 Occ=0.000000D+00 E= 2.092303D+00 MO Center= 1.0D-01, 1.4D-01, 1.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.752785 11 C s 254 7.401048 10 C py 310 7.035130 12 N s 98 -5.457513 4 C px 283 5.102614 11 C py 97 -4.732252 4 C s 39 -4.623000 2 N s 196 -4.610304 8 C py 99 -4.467328 4 C py 128 -4.441566 5 C py Vector 315 Occ=0.000000D+00 E= 2.109886D+00 MO Center= -8.7D-03, 1.0D+00, 2.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.988937 11 C s 98 -5.673856 4 C px 169 -5.281508 7 C s 195 -4.421961 8 C px 224 -4.287133 9 C px 254 4.101713 10 C py 253 4.053625 10 C px 196 -4.013431 8 C py 126 -3.742141 5 C s 97 -3.632649 4 C s Vector 316 Occ=0.000000D+00 E= 2.119778D+00 MO Center= -3.6D-01, 1.1D+00, 7.5D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 7.489306 5 C py 97 5.575352 4 C s 401 5.294899 15 O s 546 -5.126619 23 H s 254 -4.334935 10 C py 194 -4.086658 8 C s 225 -3.973700 9 C py 196 3.935909 8 C py 426 3.532931 16 N s 281 -3.262979 11 C s Vector 317 Occ=0.000000D+00 E= 2.146188D+00 MO Center= 4.3D-01, 1.3D+00, 4.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.474956 7 C s 130 -3.920515 5 C s 430 3.829723 16 N s 39 -3.715354 2 N s 225 3.046928 9 C py 133 2.893861 5 C pz 126 2.843904 5 C s 252 2.845272 10 C s 43 2.816127 2 N s 199 2.634535 8 C px Vector 318 Occ=0.000000D+00 E= 2.148710D+00 MO Center= -6.4D-01, 8.0D-02, -2.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.625015 5 C s 310 10.535871 12 N s 196 9.113992 8 C py 99 -6.528271 4 C py 169 6.341622 7 C s 129 5.598756 5 C pz 127 5.110915 5 C px 98 4.872616 4 C px 281 -4.459038 11 C s 223 -4.288994 9 C s Vector 319 Occ=0.000000D+00 E= 2.182653D+00 MO Center= 9.6D-01, -1.3D+00, 3.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.481765 7 C s 252 3.241567 10 C s 98 -2.804694 4 C px 298 -2.618710 11 C dyy 112 -2.449503 4 C dxy 295 2.279526 11 C dxx 126 -2.146630 5 C s 269 -2.133160 10 C dyy 130 -2.112084 5 C s 267 2.079071 10 C dxy Vector 320 Occ=0.000000D+00 E= 2.218508D+00 MO Center= 4.3D-01, 8.8D-01, 3.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.820497 11 C s 98 -3.817034 4 C px 97 -3.588925 4 C s 282 -3.395719 11 C px 310 -3.008779 12 N s 253 2.811637 10 C px 39 -2.332463 2 N s 426 2.285434 16 N s 223 2.268478 9 C s 254 -2.079586 10 C py Vector 321 Occ=0.000000D+00 E= 2.221691D+00 MO Center= -5.0D-01, -2.1D+00, -2.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.001081 9 C s 195 -3.701197 8 C px 281 -3.689510 11 C s 194 -3.362649 8 C s 254 -3.213642 10 C py 426 -2.765594 16 N s 196 2.560674 8 C py 225 -2.466151 9 C py 112 -2.026590 4 C dxy 126 1.841869 5 C s Vector 322 Occ=0.000000D+00 E= 2.273450D+00 MO Center= 4.7D-01, -3.6D-01, 2.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.650498 11 C s 97 -5.505444 4 C s 535 4.954347 22 H s 296 4.892592 11 C dxy 39 -4.667825 2 N s 254 3.852890 10 C py 283 3.714793 11 C py 298 -3.259729 11 C dyy 252 -3.175015 10 C s 99 -3.136871 4 C py Vector 323 Occ=0.000000D+00 E= 2.315717D+00 MO Center= -4.0D-01, 1.1D+00, 1.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 15.838665 16 N s 126 -6.592871 5 C s 196 -6.546154 8 C py 401 -5.134163 15 O s 225 4.780616 9 C py 535 4.490973 22 H s 266 3.886789 10 C dxx 422 -3.893517 16 N s 296 3.704173 11 C dxy 546 3.551813 23 H s Vector 324 Occ=0.000000D+00 E= 2.332446D+00 MO Center= -8.0D-03, 2.7D-01, 1.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.215721 2 N s 238 -3.236761 9 C dxy 310 3.204168 12 N s 43 -2.694285 2 N s 169 -2.651978 7 C s 266 2.189728 10 C dxx 209 -2.049130 8 C dxy 130 2.023612 5 C s 53 -1.802813 2 N dxx 240 -1.718916 9 C dyy Vector 325 Occ=0.000000D+00 E= 2.349729D+00 MO Center= 5.9D-01, 9.9D-02, 3.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 5.876786 16 N s 225 4.172109 9 C py 535 -4.160667 22 H s 39 -3.945644 2 N s 196 -3.936369 8 C py 401 -3.424981 15 O s 298 3.033669 11 C dyy 43 -2.998205 2 N s 296 -2.892123 11 C dxy 455 -2.898255 17 O s Vector 326 Occ=0.000000D+00 E= 2.363479D+00 MO Center= 1.7D-01, 1.2D+00, 3.7D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 -2.245553 12 N s 39 2.076610 2 N s 97 2.003199 4 C s 169 1.556864 7 C s 281 -1.562873 11 C s 238 -1.495591 9 C dxy 430 1.460477 16 N s 209 -1.444166 8 C dxy 328 -1.259878 12 N dyz 43 -1.229512 2 N s Vector 327 Occ=0.000000D+00 E= 2.378271D+00 MO Center= -4.3D-01, -1.6D+00, -1.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.878729 7 C s 535 3.029848 22 H s 133 2.530712 5 C pz 43 2.500996 2 N s 130 -2.449039 5 C s 296 2.425695 11 C dxy 426 2.351387 16 N s 298 -2.244491 11 C dyy 266 2.064235 10 C dxx 112 1.900309 4 C dxy Vector 328 Occ=0.000000D+00 E= 2.422976D+00 MO Center= 8.9D-01, 7.8D-02, 4.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.041137 12 N s 281 -3.512880 11 C s 324 -3.079071 12 N dxx 327 -3.089247 12 N dyy 314 2.713407 12 N s 306 -2.689469 12 N s 253 -2.333848 10 C px 426 -2.344169 16 N s 266 2.241191 10 C dxx 372 -2.096815 14 O s Vector 329 Occ=0.000000D+00 E= 2.437269D+00 MO Center= 5.6D-01, -4.1D-01, 2.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.714214 2 N s 223 4.503077 9 C s 194 -2.986419 8 C s 310 -2.882517 12 N s 126 -2.677702 5 C s 99 2.619496 4 C py 53 -2.386717 2 N dxx 56 -1.886958 2 N dyy 195 -1.870858 8 C px 254 -1.825017 10 C py Vector 330 Occ=0.000000D+00 E= 2.477214D+00 MO Center= -3.9D-01, 1.5D+00, 2.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 3.862339 17 O s 223 3.179598 9 C s 126 3.129600 5 C s 209 -2.958879 8 C dxy 238 -2.788434 9 C dxy 440 -2.613630 16 N dxx 211 2.474200 8 C dyy 43 -2.452148 2 N s 310 -2.367579 12 N s 399 -2.363627 15 O py Vector 331 Occ=0.000000D+00 E= 2.511372D+00 MO Center= 7.8D-01, 1.2D+00, 5.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 13.793278 15 O s 426 -7.360284 16 N s 225 -7.141935 9 C py 196 5.208744 8 C py 310 -5.177129 12 N s 398 -4.763272 15 O px 252 -4.689614 10 C s 240 -3.992851 9 C dyy 545 -3.601156 23 H s 430 3.531063 16 N s Vector 332 Occ=0.000000D+00 E= 2.565335D+00 MO Center= -6.4D-01, 1.2D+00, 6.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.771059 5 C s 455 -5.152208 17 O s 296 4.141804 11 C dxy 194 -3.940159 8 C s 99 -3.823298 4 C py 39 -3.344066 2 N s 283 3.231238 11 C py 430 -3.195724 16 N s 112 3.147620 4 C dxy 484 -3.142495 18 O s Vector 333 Occ=0.000000D+00 E= 2.592432D+00 MO Center= 6.5D-01, 1.8D-01, 3.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 9.098691 15 O s 225 -3.682919 9 C py 252 -3.231902 10 C s 368 3.223376 14 O s 545 -3.032969 23 H s 219 -2.979664 9 C s 310 -2.927218 12 N s 267 -2.898975 10 C dxy 398 -2.767141 15 O px 430 2.597816 16 N s Vector 334 Occ=0.000000D+00 E= 2.618925D+00 MO Center= 2.3D-01, 1.4D+00, 3.9D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 6.521613 9 C py 194 5.394001 8 C s 397 -5.325617 15 O s 223 -5.176707 9 C s 401 -4.659089 15 O s 455 4.502190 17 O s 430 4.386431 16 N s 195 4.327007 8 C px 399 3.898869 15 O py 39 -3.858736 2 N s Vector 335 Occ=0.000000D+00 E= 2.630490D+00 MO Center= 1.3D+00, 3.1D-01, 5.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 5.684167 13 O s 430 -5.447447 16 N s 455 -5.262804 17 O s 310 -5.079875 12 N s 426 3.798431 16 N s 368 3.595046 14 O s 397 -3.420057 15 O s 314 3.399607 12 N s 10 3.099334 1 O s 311 -2.906178 12 N px Vector 336 Occ=0.000000D+00 E= 2.642195D+00 MO Center= -9.3D-01, -8.0D-01, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.883298 2 N s 68 -6.112471 3 O s 43 -5.806140 2 N s 169 -5.344532 7 C s 10 -4.423975 1 O s 97 -3.399849 4 C s 69 -3.007419 3 O px 130 2.781986 5 C s 126 2.552651 5 C s 455 -2.298441 17 O s Vector 337 Occ=0.000000D+00 E= 2.656455D+00 MO Center= 4.1D-01, 4.9D-01, 4.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 4.674689 17 O s 368 4.314160 14 O s 428 -3.899954 16 N py 39 3.823883 2 N s 10 -3.718360 1 O s 43 -3.656197 2 N s 314 3.647446 12 N s 195 3.564653 8 C px 339 3.297386 13 O s 310 -3.274309 12 N s Vector 338 Occ=0.000000D+00 E= 2.661771D+00 MO Center= 1.3D+00, -9.2D-03, 4.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -6.340835 13 O s 312 6.258385 12 N py 368 5.817415 14 O s 484 -4.047529 18 O s 68 3.477299 3 O s 128 3.307486 5 C py 254 -3.260190 10 C py 426 2.755068 16 N s 126 2.678764 5 C s 430 -2.635168 16 N s Vector 339 Occ=0.000000D+00 E= 2.685708D+00 MO Center= -1.5D-01, 9.2D-01, 2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.110661 9 C s 484 7.299236 18 O s 195 -6.840350 8 C px 426 -6.349269 16 N s 368 5.725522 14 O s 312 5.228089 12 N py 254 -4.938665 10 C py 427 4.878798 16 N px 455 -3.918053 17 O s 169 3.787163 7 C s Vector 340 Occ=0.000000D+00 E= 2.693524D+00 MO Center= -9.7D-01, -2.3D+00, -3.8D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.071225 1 O s 40 -7.550289 2 N px 68 -7.390186 3 O s 98 6.745965 4 C px 281 -6.613622 11 C s 126 5.780542 5 C s 41 5.089780 2 N py 169 -4.724739 7 C s 12 4.038371 1 O py 69 -3.376659 3 O px Vector 341 Occ=0.000000D+00 E= 2.716191D+00 MO Center= -7.0D-01, 6.3D-01, -4.4D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.040355 8 C s 430 -7.274596 16 N s 126 -4.976973 5 C s 484 -4.986768 18 O s 97 4.333912 4 C s 296 3.959073 11 C dxy 459 3.896491 17 O s 223 -3.679015 9 C s 427 -3.604188 16 N px 314 3.583543 12 N s Vector 342 Occ=0.000000D+00 E= 2.788691D+00 MO Center= 5.7D-02, 9.7D-01, 9.2D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.507873 11 C s 223 5.293063 9 C s 238 5.039698 9 C dxy 97 -4.637167 4 C s 314 -4.500143 12 N s 209 3.949808 8 C dxy 257 3.876824 10 C px 252 -3.471757 10 C s 195 -3.220265 8 C px 372 3.019166 14 O s Vector 343 Occ=0.000000D+00 E= 2.803262D+00 MO Center= -5.2D-01, -1.8D+00, -1.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.892443 2 N s 281 -4.910274 11 C s 39 3.906887 2 N s 430 -3.788958 16 N s 72 -3.476328 3 O s 14 -2.942567 1 O s 128 -2.779786 5 C py 98 2.739714 4 C px 283 -2.666489 11 C py 112 2.426302 4 C dxy Vector 344 Occ=0.000000D+00 E= 2.828409D+00 MO Center= 1.7D+00, 1.4D-01, 6.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.423464 12 N s 430 -4.769585 16 N s 310 4.439715 12 N s 426 -3.818249 16 N s 223 -3.241795 9 C s 97 3.153045 4 C s 253 -3.045591 10 C px 372 -3.045057 14 O s 282 2.963601 11 C px 277 2.779193 11 C s Vector 345 Occ=0.000000D+00 E= 2.844689D+00 MO Center= 7.6D-01, -2.9D-02, 3.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -5.639063 9 C s 97 5.174123 4 C s 169 4.180632 7 C s 267 4.065451 10 C dxy 39 -3.568118 2 N s 194 3.566851 8 C s 430 3.422911 16 N s 314 3.337560 12 N s 219 3.140782 9 C s 310 3.064343 12 N s Vector 346 Occ=0.000000D+00 E= 2.903746D+00 MO Center= -4.0D-01, 4.8D-02, -2.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.232649 7 C s 397 5.578334 15 O s 43 5.402208 2 N s 39 4.486453 2 N s 130 -4.400467 5 C s 281 -4.327874 11 C s 225 -4.122807 9 C py 102 3.864088 4 C px 426 -3.836110 16 N s 254 -3.762419 10 C py Vector 347 Occ=0.000000D+00 E= 2.930809D+00 MO Center= -9.3D-01, 8.7D-01, -6.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.155411 5 C s 169 5.275349 7 C s 426 5.074074 16 N s 397 -4.238452 15 O s 430 3.474455 16 N s 133 3.314290 5 C pz 223 -3.285981 9 C s 130 -3.050983 5 C s 488 -2.555165 18 O s 525 2.484013 21 H s Vector 348 Occ=0.000000D+00 E= 2.948230D+00 MO Center= -5.9D-02, -7.0D-02, -2.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.758808 5 C s 169 -5.496082 7 C s 430 -4.929971 16 N s 224 4.622671 9 C px 195 3.890963 8 C px 199 -3.686370 8 C px 281 -3.702809 11 C s 130 3.591058 5 C s 397 3.541362 15 O s 133 -3.315131 5 C pz Vector 349 Occ=0.000000D+00 E= 2.980531D+00 MO Center= -4.3D-01, -1.2D-01, -8.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.702779 5 C s 281 -7.799330 11 C s 194 -5.986299 8 C s 98 5.851155 4 C px 196 4.190662 8 C py 169 -4.039020 7 C s 282 3.973106 11 C px 130 3.241409 5 C s 195 3.046061 8 C px 430 -3.032917 16 N s Vector 350 Occ=0.000000D+00 E= 3.023734D+00 MO Center= 2.1D-01, 2.1D-01, -2.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.763808 5 C s 97 -3.336111 4 C s 223 -3.187089 9 C s 397 2.800884 15 O s 43 -2.487539 2 N s 195 2.269866 8 C px 254 2.264165 10 C py 132 2.194805 5 C py 98 2.113679 4 C px 546 -2.028743 23 H s Vector 351 Occ=0.000000D+00 E= 3.029442D+00 MO Center= -1.4D-01, -8.5D-02, -4.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.847494 5 C s 97 -5.502308 4 C s 430 -5.056475 16 N s 252 -4.011777 10 C s 281 3.300549 11 C s 132 3.270990 5 C py 488 3.087764 18 O s 128 -2.890011 5 C py 426 -2.671977 16 N s 169 -2.628538 7 C s Vector 352 Occ=0.000000D+00 E= 3.042286D+00 MO Center= 5.5D-02, 1.1D+00, 1.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.824463 9 C s 546 -4.847458 23 H s 254 -2.988814 10 C py 126 2.709059 5 C s 225 -2.507339 9 C py 545 2.371752 23 H s 426 -2.097298 16 N s 430 1.937343 16 N s 99 1.917724 4 C py 196 1.910047 8 C py Vector 353 Occ=0.000000D+00 E= 3.050375D+00 MO Center= -4.2D-05, 5.1D-01, 5.4D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.731602 11 C s 283 2.991338 11 C py 132 -2.969332 5 C py 546 2.894086 23 H s 194 -2.520844 8 C s 126 2.450472 5 C s 254 2.452704 10 C py 39 -2.269199 2 N s 14 -2.208425 1 O s 44 2.175883 2 N px Vector 354 Occ=0.000000D+00 E= 3.074077D+00 MO Center= -4.0D-01, -2.1D-02, -1.1D+00, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.337418 7 C s 126 -6.634307 5 C s 281 5.117685 11 C s 194 5.047476 8 C s 130 -4.018578 5 C s 98 -3.717301 4 C px 515 3.440290 20 H s 43 3.329113 2 N s 39 -3.023673 2 N s 430 3.013250 16 N s Vector 355 Occ=0.000000D+00 E= 3.142260D+00 MO Center= -4.0D-02, 1.8D-01, -1.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.207060 9 C s 281 4.591537 11 C s 252 -3.708875 10 C s 14 -3.302967 1 O s 97 -2.924020 4 C s 253 2.808380 10 C px 44 2.559489 2 N px 147 2.559190 6 H s 286 2.503687 11 C px 455 -2.105195 17 O s Vector 356 Occ=0.000000D+00 E= 3.162005D+00 MO Center= -2.3D-01, -3.9D-01, -3.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.537546 4 C s 281 -4.413275 11 C s 194 3.785284 8 C s 372 2.927476 14 O s 535 -2.697642 22 H s 310 2.431759 12 N s 253 -2.356886 10 C px 147 -2.322754 6 H s 277 2.315583 11 C s 316 2.272392 12 N py Vector 357 Occ=0.000000D+00 E= 3.185006D+00 MO Center= 7.1D-02, -9.1D-02, -1.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.635558 11 C s 316 -2.084428 12 N py 254 2.060447 10 C py 126 -1.850340 5 C s 252 -1.856236 10 C s 283 1.667716 11 C py 372 -1.631743 14 O s 343 1.620273 13 O s 515 -1.499901 20 H s 102 1.390627 4 C px Vector 358 Occ=0.000000D+00 E= 3.206916D+00 MO Center= -5.2D-01, -1.2D-01, -4.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.869552 5 C s 97 -7.909280 4 C s 194 -6.849595 8 C s 252 -6.144762 10 C s 281 6.051805 11 C s 283 3.884725 11 C py 99 -3.571233 4 C py 223 3.431543 9 C s 14 -3.389132 1 O s 165 3.336785 7 C s Vector 359 Occ=0.000000D+00 E= 3.290529D+00 MO Center= -9.3D-01, -5.0D-02, -9.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.285806 11 C s 430 -3.710838 16 N s 147 -3.524272 6 H s 252 -3.375457 10 C s 165 -3.250155 7 C s 127 -2.741418 5 C px 223 2.613662 9 C s 169 -2.579170 7 C s 455 -2.537764 17 O s 314 2.279121 12 N s Vector 360 Occ=0.000000D+00 E= 3.303888D+00 MO Center= -7.4D-01, 2.9D-01, -7.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.094878 16 N s 43 -4.348268 2 N s 459 -4.027859 17 O s 455 3.673496 17 O s 72 3.275493 3 O s 200 -3.113310 8 C py 126 3.062714 5 C s 488 -2.795177 18 O s 97 -2.654096 4 C s 68 -2.477268 3 O s Vector 361 Occ=0.000000D+00 E= 3.305385D+00 MO Center= -3.5D-01, -5.7D-01, -8.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.104603 5 C s 43 5.246484 2 N s 165 -4.298201 7 C s 72 -3.237704 3 O s 10 2.829756 1 O s 515 2.711461 20 H s 397 2.535097 15 O s 430 2.336307 16 N s 98 2.217751 4 C px 14 -2.197960 1 O s Vector 362 Occ=0.000000D+00 E= 3.338665D+00 MO Center= 1.3D-01, 6.9D-01, -1.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 8.155366 13 O s 430 8.082245 16 N s 314 -7.401011 12 N s 455 6.410308 17 O s 459 -6.342823 17 O s 126 5.420359 5 C s 43 5.269420 2 N s 339 -5.248472 13 O s 14 -4.645746 1 O s 10 3.806715 1 O s Vector 363 Occ=0.000000D+00 E= 3.343671D+00 MO Center= 3.2D-02, -6.7D-01, -5.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.069884 2 N s 314 -6.720169 12 N s 14 -4.739757 1 O s 10 4.710706 1 O s 372 4.225808 14 O s 368 -3.961042 14 O s 72 -3.215101 3 O s 339 -3.124630 13 O s 343 3.066508 13 O s 68 2.916998 3 O s Vector 364 Occ=0.000000D+00 E= 3.371313D+00 MO Center= -2.1D-01, 4.3D-01, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.055150 17 O s 455 -7.087962 17 O s 343 6.640457 13 O s 72 6.584914 3 O s 430 -6.309241 16 N s 68 -5.536589 3 O s 314 -5.303835 12 N s 339 -5.139094 13 O s 43 -4.705995 2 N s 316 -3.376538 12 N py Vector 365 Occ=0.000000D+00 E= 3.389713D+00 MO Center= -2.7D-01, -1.3D+00, -1.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.481475 1 O s 72 -9.640233 3 O s 44 -6.860954 2 N px 10 -6.290817 1 O s 68 6.248300 3 O s 459 5.416662 17 O s 488 -5.392598 18 O s 126 4.558200 5 C s 169 -4.570145 7 C s 45 4.265229 2 N py Vector 366 Occ=0.000000D+00 E= 3.393280D+00 MO Center= -6.5D-01, 6.2D-01, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.048271 18 O s 484 -8.096369 18 O s 72 -6.407296 3 O s 430 -6.190030 16 N s 68 5.268324 3 O s 43 5.130766 2 N s 397 -5.076101 15 O s 431 4.726284 16 N px 372 3.968473 14 O s 343 -3.542201 13 O s Vector 367 Occ=0.000000D+00 E= 3.397807D+00 MO Center= 1.2D+00, -3.8D-01, 4.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 11.825592 13 O s 372 -11.307711 14 O s 316 -9.855791 12 N py 339 -8.242953 13 O s 14 7.898290 1 O s 368 7.672385 14 O s 488 7.573845 18 O s 72 -6.896660 3 O s 10 -5.856093 1 O s 44 -5.623590 2 N px Vector 368 Occ=0.000000D+00 E= 3.409122D+00 MO Center= 2.7D-01, -9.6D-02, 1.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.481191 5 C s 314 -7.062093 12 N s 484 -6.866977 18 O s 488 6.868234 18 O s 372 6.212448 14 O s 368 -5.999355 14 O s 281 5.445309 11 C s 72 5.370738 3 O s 430 -4.448645 16 N s 196 4.388693 8 C py Vector 369 Occ=0.000000D+00 E= 3.419283D+00 MO Center= -3.2D-01, -2.4D-01, -1.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.303237 17 O s 455 -6.147813 17 O s 430 -5.148319 16 N s 488 -5.011790 18 O s 72 -4.575470 3 O s 432 -4.279823 16 N py 68 3.887838 3 O s 252 3.805875 10 C s 431 -3.799302 16 N px 397 -3.684054 15 O s Vector 370 Occ=0.000000D+00 E= 3.438112D+00 MO Center= 2.6D-01, 3.8D-01, 6.3D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.302170 9 C s 343 4.191832 13 O s 397 4.049051 15 O s 225 -3.518725 9 C py 459 3.430531 17 O s 339 -3.375353 13 O s 314 -3.276391 12 N s 132 -3.217537 5 C py 43 3.037293 2 N s 196 2.999632 8 C py Vector 371 Occ=0.000000D+00 E= 3.446328D+00 MO Center= 2.2D-01, -7.4D-01, 7.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.330870 1 O s 281 6.566517 11 C s 10 -5.783611 1 O s 43 -5.731469 2 N s 372 5.204774 14 O s 314 -4.941766 12 N s 103 -3.786834 4 C py 223 3.579615 9 C s 97 -3.203539 4 C s 368 -3.160993 14 O s Vector 372 Occ=0.000000D+00 E= 3.473180D+00 MO Center= 2.7D-01, 3.4D-01, 7.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 9.879016 15 O s 194 -8.292236 8 C s 225 -5.327087 9 C py 252 -4.900743 10 C s 281 4.821569 11 C s 430 4.654025 16 N s 223 4.323872 9 C s 459 -4.337528 17 O s 196 4.121442 8 C py 43 -3.666766 2 N s Vector 373 Occ=0.000000D+00 E= 3.478316D+00 MO Center= 5.8D-01, -1.9D-01, 9.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.009834 5 C s 314 4.897529 12 N s 252 -4.211859 10 C s 196 4.177544 8 C py 484 -4.099323 18 O s 459 -3.628820 17 O s 343 -3.587562 13 O s 488 3.564312 18 O s 455 3.069185 17 O s 194 -2.975258 8 C s Vector 374 Occ=0.000000D+00 E= 3.501056D+00 MO Center= -2.1D-01, -4.5D-01, -3.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.288184 11 C s 97 7.117491 4 C s 252 6.928560 10 C s 283 -5.055216 11 C py 430 -4.885230 16 N s 99 4.421813 4 C py 397 -3.947540 15 O s 194 3.605166 8 C s 253 -3.571771 10 C px 254 -3.414430 10 C py Vector 375 Occ=0.000000D+00 E= 3.510414D+00 MO Center= -2.0D-01, 9.9D-02, -1.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.229191 16 N s 223 -3.888488 9 C s 43 -3.685597 2 N s 397 -3.565301 15 O s 195 3.481845 8 C px 372 3.461367 14 O s 224 3.258010 9 C px 200 -3.123355 8 C py 488 -3.122241 18 O s 14 3.007533 1 O s Vector 376 Occ=0.000000D+00 E= 3.543373D+00 MO Center= -1.9D-01, -8.1D-02, -3.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.511756 5 C s 165 -8.254176 7 C s 169 -8.193676 7 C s 281 -5.295282 11 C s 223 -4.268296 9 C s 130 4.234055 5 C s 133 -3.055442 5 C pz 168 -2.779665 7 C pz 122 -2.554444 5 C s 430 -2.529302 16 N s Vector 377 Occ=0.000000D+00 E= 3.561860D+00 MO Center= -3.5D-01, 1.1D-01, -1.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.078558 2 N s 281 -5.856315 11 C s 223 3.969875 9 C s 169 3.881475 7 C s 165 3.136661 7 C s 126 -3.023404 5 C s 314 2.617111 12 N s 283 -2.562477 11 C py 14 -2.315984 1 O s 372 -2.311860 14 O s Vector 378 Occ=0.000000D+00 E= 3.583409D+00 MO Center= -2.0D-01, 4.3D-02, -5.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.013074 7 C s 165 6.233435 7 C s 126 -6.177808 5 C s 194 4.731039 8 C s 223 -4.048955 9 C s 97 3.473088 4 C s 314 3.210004 12 N s 397 -3.196829 15 O s 168 3.004566 7 C pz 130 -2.978285 5 C s Vector 379 Occ=0.000000D+00 E= 3.603744D+00 MO Center= -3.6D-02, -2.8D-01, -1.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.858369 5 C s 252 -11.259101 10 C s 97 -7.860237 4 C s 169 -7.196243 7 C s 281 5.269886 11 C s 283 4.959154 11 C py 253 4.698937 10 C px 225 -4.576765 9 C py 430 -4.486883 16 N s 165 -4.229732 7 C s Vector 380 Occ=0.000000D+00 E= 3.628769D+00 MO Center= 7.0D-02, -2.6D-01, -2.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.585026 5 C s 252 -5.541795 10 C s 169 -4.817008 7 C s 430 -3.997978 16 N s 43 -3.647714 2 N s 196 3.243567 8 C py 127 2.833261 5 C px 99 -2.646122 4 C py 130 2.572133 5 C s 314 2.533569 12 N s Vector 381 Occ=0.000000D+00 E= 3.645190D+00 MO Center= 1.7D-01, 2.7D-02, -1.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.863422 8 C s 128 -3.442728 5 C py 97 -2.758221 4 C s 430 -2.226922 16 N s 98 1.605570 4 C px 225 1.608323 9 C py 195 -1.572290 8 C px 99 -1.520549 4 C py 455 -1.459171 17 O s 200 1.416386 8 C py Vector 382 Occ=0.000000D+00 E= 3.664431D+00 MO Center= 1.4D-01, 6.1D-01, -1.9D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.972844 9 C s 314 -5.291380 12 N s 97 -3.100084 4 C s 257 2.927568 10 C px 430 -2.933444 16 N s 165 2.621879 7 C s 99 -2.562027 4 C py 127 2.411167 5 C px 343 2.397755 13 O s 195 -2.269247 8 C px Vector 383 Occ=0.000000D+00 E= 3.673104D+00 MO Center= -2.8D-01, -5.8D-02, -4.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.714241 4 C s 223 -3.793048 9 C s 281 -3.769457 11 C s 127 -3.693779 5 C px 98 3.245683 4 C px 426 2.701225 16 N s 169 -2.645122 7 C s 282 2.469710 11 C px 194 2.453345 8 C s 147 -2.239791 6 H s Vector 384 Occ=0.000000D+00 E= 3.676797D+00 MO Center= 1.2D-01, 3.3D-02, -1.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 4.508960 7 C s 169 3.397941 7 C s 97 -3.241667 4 C s 195 2.655479 8 C px 129 2.432073 5 C pz 43 2.396217 2 N s 14 -2.348917 1 O s 10 2.123501 1 O s 281 -2.083008 11 C s 252 2.020922 10 C s Vector 385 Occ=0.000000D+00 E= 3.694425D+00 MO Center= 2.4D-01, -3.2D-01, -1.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.179799 10 C s 126 -5.966653 5 C s 281 -4.193855 11 C s 165 -3.229343 7 C s 253 -2.865086 10 C px 14 -2.778371 1 O s 283 -2.783769 11 C py 194 2.698310 8 C s 129 -2.397860 5 C pz 127 -2.315240 5 C px Vector 386 Occ=0.000000D+00 E= 3.700454D+00 MO Center= -6.0D-01, -1.3D-02, -9.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.640094 7 C s 169 4.753406 7 C s 39 3.300349 2 N s 314 -3.301874 12 N s 129 2.958954 5 C pz 196 2.925769 8 C py 97 -2.493698 4 C s 130 -2.455701 5 C s 225 -2.263677 9 C py 99 2.251072 4 C py Vector 387 Occ=0.000000D+00 E= 3.715107D+00 MO Center= 2.5D-01, 1.1D-01, -3.1D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.591294 5 C s 252 -3.275433 10 C s 194 -2.559837 8 C s 225 -2.496257 9 C py 397 2.198037 15 O s 165 -2.166414 7 C s 253 2.126643 10 C px 169 -2.001336 7 C s 426 -1.731812 16 N s 98 1.619279 4 C px Vector 388 Occ=0.000000D+00 E= 3.720987D+00 MO Center= -5.7D-01, -1.1D-01, -1.0D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.346152 4 C s 194 4.053626 8 C s 165 -3.798794 7 C s 430 -3.228009 16 N s 126 -3.026069 5 C s 426 -2.608844 16 N s 515 -2.554098 20 H s 129 -2.522137 5 C pz 223 -2.527065 9 C s 169 -2.494437 7 C s Vector 389 Occ=0.000000D+00 E= 3.736677D+00 MO Center= 2.8D-02, -2.1D-01, -2.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 3.287455 9 C s 127 -2.961518 5 C px 169 -2.881965 7 C s 430 -2.705427 16 N s 194 2.665924 8 C s 254 -2.576579 10 C py 147 -2.450826 6 H s 252 -2.210506 10 C s 165 -2.193947 7 C s 282 -2.123656 11 C px Vector 390 Occ=0.000000D+00 E= 3.778600D+00 MO Center= -4.2D-01, -6.0D-02, -5.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.605722 10 C s 254 -3.210076 10 C py 283 -3.063261 11 C py 282 -2.322517 11 C px 314 -2.181486 12 N s 281 -2.137259 11 C s 99 1.977182 4 C py 257 1.914077 10 C px 39 1.876756 2 N s 196 1.746049 8 C py Vector 391 Occ=0.000000D+00 E= 3.785105D+00 MO Center= -9.1D-01, 1.7D-03, -1.4D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 3.730886 5 C px 430 2.769879 16 N s 166 -2.668253 7 C px 43 2.545194 2 N s 488 -2.414018 18 O s 223 -2.224094 9 C s 147 1.827137 6 H s 148 1.703509 6 H s 515 1.691518 20 H s 484 1.640182 18 O s Vector 392 Occ=0.000000D+00 E= 3.796783D+00 MO Center= -6.8D-01, -3.1D-01, -1.1D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 4.329559 5 C py 126 2.822448 5 C s 167 -2.099077 7 C py 195 2.075021 8 C px 180 2.049394 7 C dxy 196 1.938546 8 C py 223 -1.784915 9 C s 484 -1.729938 18 O s 43 -1.705806 2 N s 281 1.545529 11 C s Vector 393 Occ=0.000000D+00 E= 3.814808D+00 MO Center= -3.9D-01, 2.1D-01, -3.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 5.318997 8 C px 98 -4.161667 4 C px 281 3.725118 11 C s 224 3.337853 9 C px 223 -3.153269 9 C s 282 -3.135355 11 C px 128 2.905782 5 C py 194 2.874751 8 C s 97 -2.696936 4 C s 197 2.697500 8 C pz Vector 394 Occ=0.000000D+00 E= 3.824093D+00 MO Center= -4.3D-02, -4.7D-01, -8.3D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.958670 9 C s 252 -6.592198 10 C s 194 -4.804629 8 C s 97 3.247603 4 C s 253 3.256050 10 C px 98 3.099787 4 C px 225 -3.065114 9 C py 283 3.014526 11 C py 195 -2.858615 8 C px 397 2.819186 15 O s Vector 395 Occ=0.000000D+00 E= 3.833335D+00 MO Center= -5.8D-01, 5.4D-02, -6.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 6.380221 5 C py 97 5.096973 4 C s 194 -3.901185 8 C s 126 -3.469827 5 C s 99 3.428764 4 C py 196 3.350368 8 C py 430 3.303653 16 N s 98 -3.111246 4 C px 283 -2.356108 11 C py 459 -2.054762 17 O s Vector 396 Occ=0.000000D+00 E= 3.862399D+00 MO Center= -4.0D-01, -3.6D-01, -4.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.546458 4 C s 126 -5.514530 5 C s 99 3.109242 4 C py 535 -3.077433 22 H s 128 2.371769 5 C py 129 -2.217576 5 C pz 525 2.193480 21 H s 225 2.116429 9 C py 147 2.030784 6 H s 277 1.999641 11 C s Vector 397 Occ=0.000000D+00 E= 3.877220D+00 MO Center= -3.9D-01, -1.7D-01, -6.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.617531 9 C s 194 -5.019487 8 C s 281 -4.242078 11 C s 126 3.579277 5 C s 254 -2.713768 10 C py 252 -2.607627 10 C s 97 2.350930 4 C s 183 2.224527 7 C dyz 296 -2.165089 11 C dxy 505 -2.152098 19 H s Vector 398 Occ=0.000000D+00 E= 3.896132D+00 MO Center= -4.9D-01, -1.3D-01, -3.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.508679 5 C s 252 -6.924555 10 C s 194 -5.549395 8 C s 223 4.561642 9 C s 225 -3.734833 9 C py 196 3.175901 8 C py 281 3.121003 11 C s 97 -2.866692 4 C s 397 2.495278 15 O s 122 -2.455811 5 C s Vector 399 Occ=0.000000D+00 E= 3.915851D+00 MO Center= -5.9D-01, 9.2D-02, -2.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.089904 7 C s 194 7.465621 8 C s 126 -6.079120 5 C s 223 -5.393145 9 C s 97 4.225942 4 C s 133 4.192923 5 C pz 130 -3.643624 5 C s 129 -2.725238 5 C pz 225 2.392339 9 C py 147 2.324750 6 H s Vector 400 Occ=0.000000D+00 E= 3.922271D+00 MO Center= -6.4D-02, 3.8D-01, -3.0D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -7.674815 5 C s 97 7.340703 4 C s 169 6.805134 7 C s 194 5.419386 8 C s 397 4.161048 15 O s 130 -3.648525 5 C s 133 3.196405 5 C pz 225 -3.153936 9 C py 99 2.953995 4 C py 426 -2.826529 16 N s Vector 401 Occ=0.000000D+00 E= 3.940466D+00 MO Center= -6.6D-01, 3.3D-01, -1.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -2.788239 9 C s 195 2.599102 8 C px 43 2.053439 2 N s 126 -1.982378 5 C s 200 1.987484 8 C py 252 1.989820 10 C s 430 -1.911792 16 N s 201 -1.817381 8 C pz 104 1.727117 4 C pz 98 -1.717990 4 C px Vector 402 Occ=0.000000D+00 E= 3.972211D+00 MO Center= 1.9D-01, 1.7D+00, 4.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.779620 10 C px 194 1.648776 8 C s 122 1.401366 5 C s 287 -1.365984 11 C py 112 1.320841 4 C dxy 314 -1.310204 12 N s 296 1.290729 11 C dxy 98 1.216812 4 C px 128 -1.175299 5 C py 223 -1.154314 9 C s Vector 403 Occ=0.000000D+00 E= 3.987900D+00 MO Center= -3.9D-01, -2.9D-01, -3.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.266544 5 C s 194 -10.127660 8 C s 97 -9.898962 4 C s 223 9.701894 9 C s 252 -9.655163 10 C s 281 6.893818 11 C s 169 -6.453363 7 C s 225 -5.929844 9 C py 253 4.160663 10 C px 397 4.052781 15 O s Vector 404 Occ=0.000000D+00 E= 3.996213D+00 MO Center= -2.8D-01, 6.6D-02, -5.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.992438 4 C s 126 -3.345431 5 C s 169 2.393037 7 C s 282 2.099048 11 C px 225 1.996381 9 C py 211 -1.779400 8 C dyy 122 1.753628 5 C s 238 -1.691496 9 C dxy 212 -1.679776 8 C dyz 145 1.604937 5 C dzz Vector 405 Occ=0.000000D+00 E= 4.000018D+00 MO Center= 6.3D-01, 2.4D-01, 8.2D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.319754 4 C s 225 -2.807176 9 C py 112 2.628314 4 C dxy 267 2.597121 10 C dxy 126 -2.466111 5 C s 401 2.345317 15 O s 397 2.293679 15 O s 128 2.248644 5 C py 195 2.065383 8 C px 194 2.000931 8 C s Vector 406 Occ=0.000000D+00 E= 4.014182D+00 MO Center= -9.2D-01, -8.1D-02, -2.1D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.819347 11 C s 132 3.408184 5 C py 426 2.487503 16 N s 97 -2.171132 4 C s 39 -1.977332 2 N s 126 1.966155 5 C s 195 1.941843 8 C px 98 -1.904573 4 C px 128 1.789408 5 C py 430 -1.789735 16 N s Vector 407 Occ=0.000000D+00 E= 4.029147D+00 MO Center= -3.5D-01, 2.5D-01, -4.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.352087 8 C s 223 -5.559886 9 C s 126 -5.440770 5 C s 252 4.421599 10 C s 128 -3.103221 5 C py 254 2.530569 10 C py 296 2.519619 11 C dxy 112 2.285040 4 C dxy 144 -2.282642 5 C dyz 269 -2.078025 10 C dyy Vector 408 Occ=0.000000D+00 E= 4.076455D+00 MO Center= -5.4D-01, -1.0D-01, -7.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.501995 7 C s 194 -3.336802 8 C s 147 -2.700769 6 H s 238 -2.565567 9 C dxy 269 -2.304973 10 C dyy 169 -2.142013 7 C s 142 -2.101555 5 C dxz 122 1.880814 5 C s 129 1.843027 5 C pz 99 -1.832359 4 C py Vector 409 Occ=0.000000D+00 E= 4.085748D+00 MO Center= -2.6D-01, -4.2D-02, -2.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.241937 11 C s 238 3.257790 9 C dxy 252 -3.106238 10 C s 112 2.952337 4 C dxy 296 2.953308 11 C dxy 97 -2.835568 4 C s 196 2.815851 8 C py 427 -2.349544 16 N px 10 -2.259388 1 O s 40 2.118664 2 N px Vector 410 Occ=0.000000D+00 E= 4.112580D+00 MO Center= 7.2D-01, -1.3D+00, 1.7D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 2.866531 7 C s 169 2.616425 7 C s 281 2.261917 11 C s 194 -2.168125 8 C s 130 -1.839335 5 C s 254 1.810968 10 C py 97 -1.473238 4 C s 267 1.458478 10 C dxy 126 1.437049 5 C s 133 1.257679 5 C pz Vector 411 Occ=0.000000D+00 E= 4.138544D+00 MO Center= 3.3D-01, -2.4D-01, 6.1D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.837638 10 C s 238 -2.781068 9 C dxy 169 -2.213816 7 C s 241 -1.886460 9 C dyz 281 -1.878702 11 C s 397 1.781168 15 O s 93 1.617539 4 C s 111 1.623226 4 C dxx 194 1.625050 8 C s 267 -1.562255 10 C dxy Vector 412 Occ=0.000000D+00 E= 4.160429D+00 MO Center= -8.1D-01, -5.2D-02, -1.0D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.168732 11 C s 97 -4.162478 4 C s 223 -3.578867 9 C s 128 2.341637 5 C py 98 -2.311706 4 C px 535 2.272861 22 H s 277 -2.112413 11 C s 169 -2.055915 7 C s 144 1.847003 5 C dyz 194 1.785101 8 C s Vector 413 Occ=0.000000D+00 E= 4.171400D+00 MO Center= -6.2D-01, -3.1D-01, -9.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 2.791009 10 C py 296 2.575745 11 C dxy 194 -2.396010 8 C s 535 2.384920 22 H s 281 2.185868 11 C s 169 -2.035743 7 C s 224 -1.973244 9 C px 93 -1.857505 4 C s 97 1.830965 4 C s 195 -1.675434 8 C px Vector 414 Occ=0.000000D+00 E= 4.210813D+00 MO Center= -3.3D-01, 1.5D-02, -5.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.697292 5 C s 223 -6.912728 9 C s 195 4.769453 8 C px 224 4.373882 9 C px 194 4.312566 8 C s 277 -3.470228 11 C s 269 3.398889 10 C dyy 93 3.278656 4 C s 98 3.187860 4 C px 296 -3.092847 11 C dxy Vector 415 Occ=0.000000D+00 E= 4.243830D+00 MO Center= -4.4D-01, -1.8D-01, -9.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 3.837612 22 H s 194 -3.121124 8 C s 298 -3.074482 11 C dyy 296 2.669176 11 C dxy 277 -2.594945 11 C s 223 2.498503 9 C s 126 2.321526 5 C s 114 1.943600 4 C dyy 127 1.825517 5 C px 219 -1.822766 9 C s Vector 416 Occ=0.000000D+00 E= 4.245682D+00 MO Center= -1.5D-01, 3.6D-03, -6.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.140004 11 C s 252 -7.542615 10 C s 223 7.212325 9 C s 126 -4.398023 5 C s 277 -4.192109 11 C s 97 -3.802877 4 C s 269 3.245503 10 C dyy 295 -2.762552 11 C dxx 248 2.693541 10 C s 98 -2.657216 4 C px Vector 417 Occ=0.000000D+00 E= 4.276617D+00 MO Center= -2.8D-01, -1.3D-01, -1.1D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.697555 11 C s 426 -1.913772 16 N s 223 -1.658636 9 C s 252 -1.558067 10 C s 266 1.525400 10 C dxx 208 -1.411462 8 C dxx 167 -1.318203 7 C py 194 1.319866 8 C s 126 1.284503 5 C s 128 1.267745 5 C py Vector 418 Occ=0.000000D+00 E= 4.289345D+00 MO Center= -1.2D+00, -1.3D-01, -1.9D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.735944 5 C s 97 -3.016625 4 C s 252 -2.945453 10 C s 430 2.677966 16 N s 165 2.531063 7 C s 196 2.073881 8 C py 296 -2.081302 11 C dxy 169 2.033528 7 C s 195 1.807142 8 C px 166 1.761064 7 C px Vector 419 Occ=0.000000D+00 E= 4.295499D+00 MO Center= -5.6D-01, 2.2D-02, -1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 3.852456 22 H s 298 -3.046969 11 C dyy 169 2.888523 7 C s 252 2.825196 10 C s 209 2.741245 8 C dxy 127 -2.554188 5 C px 296 2.480444 11 C dxy 128 -2.388349 5 C py 190 2.255427 8 C s 97 2.163661 4 C s Vector 420 Occ=0.000000D+00 E= 4.307602D+00 MO Center= -3.7D-01, -1.6D-02, -1.0D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.922777 10 C s 194 -2.980880 8 C s 209 -1.932268 8 C dxy 535 1.757056 22 H s 248 -1.611147 10 C s 296 1.563996 11 C dxy 281 -1.550283 11 C s 112 1.468532 4 C dxy 97 1.424980 4 C s 397 1.395782 15 O s Vector 421 Occ=0.000000D+00 E= 4.341962D+00 MO Center= -2.2D-01, -2.3D-01, -2.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -5.784228 11 C s 97 5.514562 4 C s 223 3.582884 9 C s 194 -2.244957 8 C s 252 -2.132040 10 C s 426 2.136834 16 N s 282 1.850274 11 C px 401 -1.856524 15 O s 248 1.834861 10 C s 98 1.786778 4 C px Vector 422 Occ=0.000000D+00 E= 4.359154D+00 MO Center= -6.6D-01, 3.5D-02, -4.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 10.813711 10 C s 194 7.912492 8 C s 223 -7.920040 9 C s 281 -7.625037 11 C s 126 -7.584464 5 C s 97 6.530145 4 C s 99 3.613807 4 C py 196 -3.515842 8 C py 225 3.505625 9 C py 127 -3.373388 5 C px Vector 423 Occ=0.000000D+00 E= 4.381784D+00 MO Center= 3.7D-01, 1.0D+00, 2.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 4.267559 23 H s 401 -3.167738 15 O s 254 -2.992349 10 C py 224 2.771073 9 C px 459 -2.076848 17 O s 282 -1.902630 11 C px 223 1.754742 9 C s 397 -1.709911 15 O s 238 1.635915 9 C dxy 128 1.532359 5 C py Vector 424 Occ=0.000000D+00 E= 4.397156D+00 MO Center= -2.8D-01, 2.7D-01, 7.0D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 2.932949 10 C s 194 -2.541176 8 C s 128 2.212095 5 C py 266 1.534328 10 C dxx 240 -1.480877 9 C dyy 238 -1.440833 9 C dxy 459 1.386996 17 O s 169 1.351482 7 C s 14 -1.267504 1 O s 316 1.262014 12 N py Vector 425 Occ=0.000000D+00 E= 4.431493D+00 MO Center= -7.1D-01, 2.7D-01, -1.1D+00, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.251326 5 C s 97 7.768178 4 C s 281 -3.967621 11 C s 165 -3.682655 7 C s 99 3.623086 4 C py 194 3.349511 8 C s 127 -3.329559 5 C px 252 3.254711 10 C s 169 -2.905557 7 C s 546 2.797187 23 H s Vector 426 Occ=0.000000D+00 E= 4.447003D+00 MO Center= -3.3D-02, 1.0D+00, -5.4D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.827475 9 C s 252 -4.384541 10 C s 194 -3.670547 8 C s 281 3.688620 11 C s 269 -2.744399 10 C dyy 129 2.587031 5 C pz 225 -2.236084 9 C py 97 -2.200442 4 C s 237 2.134394 9 C dxx 296 2.051709 11 C dxy Vector 427 Occ=0.000000D+00 E= 4.461115D+00 MO Center= -1.2D+00, 3.0D-01, -4.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.701830 8 C s 128 -5.626602 5 C py 97 -5.030892 4 C s 223 -4.688809 9 C s 196 -3.350918 8 C py 99 -2.894758 4 C py 225 2.756780 9 C py 488 2.450732 18 O s 238 -2.406528 9 C dxy 431 2.300081 16 N px Vector 428 Occ=0.000000D+00 E= 4.525921D+00 MO Center= -1.2D+00, 2.4D-01, -3.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.171496 5 C s 97 -6.854460 4 C s 194 -6.063573 8 C s 252 -5.246618 10 C s 196 4.884200 8 C py 129 4.324407 5 C pz 223 4.163560 9 C s 127 3.655142 5 C px 122 -3.610369 5 C s 99 -3.542337 4 C py Vector 429 Occ=0.000000D+00 E= 4.560658D+00 MO Center= -6.0D-01, 6.0D-02, -1.6D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.148036 8 C s 224 3.924321 9 C px 254 -3.361024 10 C py 128 3.221937 5 C py 223 -3.143441 9 C s 98 -3.001231 4 C px 238 -2.965436 9 C dxy 126 -2.836984 5 C s 195 2.591992 8 C px 282 -2.427312 11 C px Vector 430 Occ=0.000000D+00 E= 4.580908D+00 MO Center= 1.2D+00, -4.1D-01, 4.4D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 -3.825259 9 C py 126 3.498593 5 C s 281 -3.204975 11 C s 254 -3.040448 10 C py 196 3.024263 8 C py 224 2.834014 9 C px 267 2.769234 10 C dxy 316 -2.544085 12 N py 343 2.054196 13 O s 372 -1.997800 14 O s Vector 431 Occ=0.000000D+00 E= 4.614185D+00 MO Center= -1.0D-03, -1.1D-01, -7.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.020359 4 C s 252 -3.825273 10 C s 254 2.982875 10 C py 282 2.736653 11 C px 238 2.698534 9 C dxy 283 2.451673 11 C py 126 2.372182 5 C s 269 2.343458 10 C dyy 98 2.235921 4 C px 224 -2.234234 9 C px Vector 432 Occ=0.000000D+00 E= 4.647818D+00 MO Center= 1.8D-01, -7.2D-01, 6.8D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 5.095049 11 C px 254 4.876191 10 C py 223 -3.707395 9 C s 97 3.563398 4 C s 112 3.245394 4 C dxy 98 3.032815 4 C px 283 2.844375 11 C py 238 -2.622494 9 C dxy 99 -2.518967 4 C py 397 2.351893 15 O s Vector 433 Occ=0.000000D+00 E= 4.711084D+00 MO Center= -2.0D-01, -4.6D-02, -2.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.743783 5 C s 281 7.524864 11 C s 194 -5.432189 8 C s 252 -5.090839 10 C s 296 -4.909340 11 C dxy 97 -4.438432 4 C s 209 3.140018 8 C dxy 397 3.062661 15 O s 122 -2.992691 5 C s 269 2.941717 10 C dyy Vector 434 Occ=0.000000D+00 E= 4.811815D+00 MO Center= -1.0D+00, -5.3D-01, -1.1D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.648475 5 C s 97 -3.434422 4 C s 194 -3.254245 8 C s 223 2.435379 9 C s 281 2.442222 11 C s 122 -2.301900 5 C s 238 2.299671 9 C dxy 169 2.278197 7 C s 209 2.202078 8 C dxy 296 -2.200219 11 C dxy Vector 435 Occ=0.000000D+00 E= 4.841151D+00 MO Center= 8.2D-01, -1.7D-01, 1.9D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.853120 5 C s 535 3.919013 22 H s 298 -2.986785 11 C dyy 266 2.825480 10 C dxx 248 2.663388 10 C s 277 -2.360202 11 C s 430 2.272608 16 N s 122 -2.142369 5 C s 426 -2.132328 16 N s 296 2.093712 11 C dxy Vector 436 Occ=0.000000D+00 E= 4.880907D+00 MO Center= -1.1D+00, 1.4D-01, -2.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.210948 16 N s 126 -2.141076 5 C s 39 -2.049967 2 N s 114 1.904033 4 C dyy 211 -1.802550 8 C dyy 296 1.790972 11 C dxy 535 1.793701 22 H s 112 1.709365 4 C dxy 97 1.666679 4 C s 190 -1.657086 8 C s Vector 437 Occ=0.000000D+00 E= 4.928130D+00 MO Center= 7.2D-01, -2.1D-01, 1.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.172925 12 N s 426 -3.308185 16 N s 39 -2.174462 2 N s 97 1.766981 4 C s 112 1.748428 4 C dxy 281 -1.697972 11 C s 269 -1.676540 10 C dyy 296 1.657053 11 C dxy 194 1.636316 8 C s 196 1.610844 8 C py Vector 438 Occ=0.000000D+00 E= 4.976053D+00 MO Center= 1.2D+00, 6.4D-02, 5.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.426060 4 C s 223 -1.907681 9 C s 195 1.698927 8 C px 310 1.682676 12 N s 253 -1.518676 10 C px 281 -1.422078 11 C s 224 1.410349 9 C px 322 1.384407 12 N dyz 328 -1.374017 12 N dyz 426 1.260177 16 N s Vector 439 Occ=0.000000D+00 E= 4.988248D+00 MO Center= 1.8D-01, -9.8D-01, 8.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.177220 5 C s 281 -1.912311 11 C s 194 -1.248024 8 C s 254 -1.075771 10 C py 49 -0.952754 2 N dxz 223 0.944281 9 C s 320 0.946400 12 N dxz 55 0.925429 2 N dxz 98 0.909565 4 C px 161 0.828171 7 C s Vector 440 Occ=0.000000D+00 E= 5.000314D+00 MO Center= 1.2D+00, -9.2D-01, 3.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.401083 11 C s 169 -2.045771 7 C s 223 -1.508537 9 C s 254 1.263771 10 C py 130 1.238738 5 C s 320 -1.198632 12 N dxz 326 1.145283 12 N dxz 224 -1.115934 9 C px 98 -0.962136 4 C px 310 -0.909418 12 N s Vector 441 Occ=0.000000D+00 E= 5.016230D+00 MO Center= -2.1D-01, 8.8D-01, 1.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 1.808553 12 N s 281 -1.603631 11 C s 223 -1.510111 9 C s 194 1.365560 8 C s 126 1.335331 5 C s 98 1.261142 4 C px 39 1.097349 2 N s 253 -1.093266 10 C px 195 1.061933 8 C px 436 -1.061040 16 N dxz Vector 442 Occ=0.000000D+00 E= 5.019589D+00 MO Center= -6.8D-01, -1.8D+00, -3.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.716136 9 C s 51 -1.535985 2 N dyz 57 1.403135 2 N dyz 126 -1.196514 5 C s 254 -1.179732 10 C py 97 1.079185 4 C s 99 0.965146 4 C py 113 0.937863 4 C dxz 283 -0.908150 11 C py 525 0.877059 21 H s Vector 443 Occ=0.000000D+00 E= 5.037415D+00 MO Center= -1.3D+00, 1.6D+00, -1.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 438 1.474112 16 N dyz 194 1.445090 8 C s 444 -1.364968 16 N dyz 128 1.237371 5 C py 43 -0.815278 2 N s 132 -0.773945 5 C py 210 0.749942 8 C dxz 441 0.748814 16 N dxy 169 -0.732444 7 C s 208 -0.732014 8 C dxx Vector 444 Occ=0.000000D+00 E= 5.125340D+00 MO Center= 3.4D-01, -9.0D-01, 1.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.649199 4 C dxy 296 2.498329 11 C dxy 281 -2.388046 11 C s 39 2.203624 2 N s 126 -2.213535 5 C s 430 2.142598 16 N s 343 1.724765 13 O s 535 1.522901 22 H s 287 1.462684 11 C py 122 1.401062 5 C s Vector 445 Occ=0.000000D+00 E= 5.135323D+00 MO Center= -5.8D-01, 1.7D+00, 3.7D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.688808 5 C s 281 1.652713 11 C s 112 -1.473728 4 C dxy 296 -1.477703 11 C dxy 39 -1.238305 2 N s 454 -1.218912 17 O pz 287 -1.058069 11 C py 14 1.040449 1 O s 450 0.970426 17 O pz 535 -0.897830 22 H s Vector 446 Occ=0.000000D+00 E= 5.143310D+00 MO Center= 1.1D+00, -1.1D+00, 5.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.174404 5 C s 194 1.084953 8 C s 133 1.064627 5 C pz 223 -1.068321 9 C s 372 1.034844 14 O s 316 0.986235 12 N py 228 -0.871928 9 C px 9 0.786151 1 O pz 343 -0.783344 13 O s 367 -0.762982 14 O pz Vector 447 Occ=0.000000D+00 E= 5.150134D+00 MO Center= 1.0D+00, -1.0D+00, 3.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.395674 10 C px 459 1.380984 17 O s 39 1.357128 2 N s 98 1.026577 4 C px 281 -1.017759 11 C s 250 1.007471 10 C py 267 -1.009161 10 C dxy 430 -0.951222 16 N s 132 -0.943057 5 C py 112 0.926592 4 C dxy Vector 448 Occ=0.000000D+00 E= 5.155353D+00 MO Center= 2.1D+00, -7.3D-01, 7.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.837484 9 C s 426 -1.429209 16 N s 39 1.365161 2 N s 250 1.114413 10 C py 238 1.064953 9 C dxy 254 -1.059981 10 C py 267 -1.051613 10 C dxy 43 1.044235 2 N s 194 1.048096 8 C s 72 -1.005915 3 O s Vector 449 Occ=0.000000D+00 E= 5.159858D+00 MO Center= -1.8D+00, -7.3D-01, -8.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.391715 5 C py 103 1.229269 4 C py 98 -1.110390 4 C px 104 1.060403 4 C pz 67 1.033877 3 O pz 14 -1.017103 1 O s 44 0.975696 2 N px 488 -0.908045 18 O s 310 -0.893908 12 N s 431 -0.894979 16 N px Vector 450 Occ=0.000000D+00 E= 5.167480D+00 MO Center= 1.5D+00, 4.9D-01, 5.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.751920 2 N s 296 2.516386 11 C dxy 314 2.273651 12 N s 112 2.107030 4 C dxy 343 -1.831972 13 O s 97 -1.516609 4 C s 250 1.381837 10 C py 169 1.282387 7 C s 267 -1.284165 10 C dxy 115 1.254680 4 C dyz Vector 451 Occ=0.000000D+00 E= 5.174105D+00 MO Center= -1.8D+00, 4.5D-01, -7.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.232640 9 C s 316 -1.004119 12 N py 343 1.005536 13 O s 238 0.943475 9 C dxy 483 0.943646 18 O pz 147 0.908902 6 H s 126 0.846736 5 C s 128 -0.831760 5 C py 72 -0.815271 3 O s 127 0.789453 5 C px Vector 452 Occ=0.000000D+00 E= 5.180070D+00 MO Center= 7.8D-01, 4.1D-01, 4.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.113221 16 N s 126 -2.667234 5 C s 223 -2.664795 9 C s 238 -2.442189 9 C dxy 252 2.359632 10 C s 195 1.982877 8 C px 169 1.831470 7 C s 250 -1.810941 10 C py 267 1.807610 10 C dxy 254 -1.700685 10 C py Vector 453 Occ=0.000000D+00 E= 5.187442D+00 MO Center= -6.8D-01, -1.0D-01, -2.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 2.065079 11 C dxy 238 -1.783616 9 C dxy 169 1.690096 7 C s 130 -1.658639 5 C s 343 -1.524642 13 O s 269 -1.469657 10 C dyy 165 -1.456755 7 C s 112 1.444633 4 C dxy 209 -1.440207 8 C dxy 223 -1.444856 9 C s Vector 454 Occ=0.000000D+00 E= 5.202733D+00 MO Center= -8.6D-01, -7.9D-01, -4.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.515686 5 C s 72 2.859531 3 O s 44 2.348880 2 N px 43 -2.180960 2 N s 122 -1.466042 5 C s 102 -1.389012 4 C px 431 1.345484 16 N px 54 1.299163 2 N dxy 228 1.280115 9 C px 194 -1.249429 8 C s Vector 455 Occ=0.000000D+00 E= 5.215051D+00 MO Center= -8.7D-01, 9.9D-01, -7.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.812169 16 N s 169 3.261114 7 C s 488 -2.690513 18 O s 126 -2.551644 5 C s 199 2.509491 8 C px 130 -2.222105 5 C s 287 -1.807151 11 C py 133 1.788315 5 C pz 343 1.779639 13 O s 257 1.686115 10 C px Vector 456 Occ=0.000000D+00 E= 5.226834D+00 MO Center= -4.0D-01, -5.4D-01, -1.0D+00, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.555458 2 N s 169 3.246023 7 C s 102 2.573429 4 C px 72 -2.272148 3 O s 343 2.268831 13 O s 316 -2.043480 12 N py 130 -1.915844 5 C s 132 1.657361 5 C py 133 1.645642 5 C pz 488 1.644923 18 O s Vector 457 Occ=0.000000D+00 E= 5.233314D+00 MO Center= 6.0D-02, -1.1D+00, -1.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.350657 1 O s 72 -3.155956 3 O s 44 -3.090130 2 N px 132 2.737851 5 C py 343 2.341042 13 O s 45 2.244575 2 N py 126 -2.187631 5 C s 286 -2.145700 11 C px 488 1.914621 18 O s 316 -1.854983 12 N py Vector 458 Occ=0.000000D+00 E= 5.256802D+00 MO Center= 1.3D+00, -5.6D-01, 6.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -3.955605 14 O s 430 -3.876327 16 N s 14 3.791270 1 O s 314 3.477410 12 N s 43 -3.052812 2 N s 316 -3.050135 12 N py 459 2.972813 17 O s 286 -2.588386 11 C px 44 -2.481146 2 N px 200 2.257301 8 C py Vector 459 Occ=0.000000D+00 E= 5.269066D+00 MO Center= 2.5D-01, 1.3D+00, 2.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.488163 8 C s 459 3.140280 17 O s 430 -2.614727 16 N s 224 2.476395 9 C px 314 -2.407297 12 N s 126 -2.185874 5 C s 372 2.024915 14 O s 195 1.890684 8 C px 432 -1.694380 16 N py 254 -1.658641 10 C py Vector 460 Occ=0.000000D+00 E= 5.282183D+00 MO Center= -1.8D+00, 1.4D+00, -8.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 4.668029 18 O s 430 -4.001743 16 N s 431 3.503424 16 N px 132 2.406326 5 C py 43 2.059374 2 N s 199 -1.947307 8 C px 72 -1.783865 3 O s 228 1.756013 9 C px 459 -1.763499 17 O s 433 1.572428 16 N pz Vector 461 Occ=0.000000D+00 E= 5.293880D+00 MO Center= -1.3D+00, -1.3D+00, -8.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.293480 2 N s 72 -3.624457 3 O s 126 3.010850 5 C s 223 -2.625329 9 C s 44 -2.295285 2 N px 102 2.074605 4 C px 426 1.809529 16 N s 296 1.795057 11 C dxy 114 1.736277 4 C dyy 195 1.701970 8 C px Vector 462 Occ=0.000000D+00 E= 5.372508D+00 MO Center= 4.7D-01, -6.4D-01, 2.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.247627 5 C s 310 -5.780296 12 N s 39 -5.238662 2 N s 281 3.860447 11 C s 426 -3.520829 16 N s 223 3.289458 9 C s 122 -3.145171 5 C s 269 2.825850 10 C dyy 277 -2.580674 11 C s 248 2.265139 10 C s Vector 463 Occ=0.000000D+00 E= 5.520512D+00 MO Center= -5.3D-01, -9.2D-01, -1.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.222021 2 N s 426 -6.806861 16 N s 223 5.969484 9 C s 310 -4.847497 12 N s 225 -3.912268 9 C py 99 3.870348 4 C py 196 3.422430 8 C py 253 2.910527 10 C px 254 -2.700463 10 C py 43 -2.520921 2 N s Vector 464 Occ=0.000000D+00 E= 5.530260D+00 MO Center= 1.9D-01, 9.6D-01, 2.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 9.262929 16 N s 310 -7.439909 12 N s 281 3.658352 11 C s 253 3.596757 10 C px 194 -3.350008 8 C s 196 -2.936368 8 C py 224 -2.463624 9 C px 422 -2.160864 16 N s 248 2.074330 10 C s 97 -2.012205 4 C s Vector 465 Occ=0.000000D+00 E= 5.584551D+00 MO Center= 6.2D-01, -4.0D-01, 3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.096411 7 C s 253 -2.669840 10 C px 252 2.602794 10 C s 126 -2.439347 5 C s 281 -2.430672 11 C s 97 2.158392 4 C s 194 2.105347 8 C s 311 -1.977373 12 N px 54 1.901957 2 N dxy 310 1.903799 12 N s Vector 466 Occ=0.000000D+00 E= 5.592377D+00 MO Center= 6.1D-01, -6.0D-03, 3.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 2.642340 10 C dxy 325 2.587065 12 N dxy 223 -2.022215 9 C s 310 1.883054 12 N s 253 -1.629546 10 C px 112 -1.533830 4 C dxy 128 1.395932 5 C py 426 -1.382136 16 N s 252 1.212359 10 C s 54 -1.128706 2 N dxy Vector 467 Occ=0.000000D+00 E= 5.650086D+00 MO Center= -1.2D+00, 1.4D+00, -3.7D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 -2.927375 16 N dxy 430 2.721613 16 N s 196 -2.470664 8 C py 281 2.356100 11 C s 428 -2.348711 16 N py 195 2.168284 8 C px 209 2.079332 8 C dxy 427 1.687642 16 N px 54 -1.585068 2 N dxy 223 -1.493529 9 C s Vector 468 Occ=0.000000D+00 E= 5.659624D+00 MO Center= 6.1D-01, -1.7D+00, 2.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.907930 9 C s 253 2.547235 10 C px 54 2.054910 2 N dxy 112 -2.035910 4 C dxy 311 1.938036 12 N px 99 1.904471 4 C py 41 1.870917 2 N py 252 -1.703236 10 C s 194 -1.449252 8 C s 278 1.350244 11 C px Vector 469 Occ=0.000000D+00 E= 5.769127D+00 MO Center= 5.3D-01, 9.1D-01, 4.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 4.535467 10 C dxy 126 3.762318 5 C s 325 3.512550 12 N dxy 209 3.038166 8 C dxy 225 -2.547792 9 C py 238 2.284116 9 C dxy 97 -2.179203 4 C s 43 1.892401 2 N s 212 1.884274 8 C dyz 443 1.887382 16 N dyy Vector 470 Occ=0.000000D+00 E= 5.798396D+00 MO Center= -7.9D-01, -1.1D+00, -1.9D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.724201 5 C s 112 -4.227351 4 C dxy 194 -3.360097 8 C s 296 -3.375423 11 C dxy 122 -3.248882 5 C s 196 2.136265 8 C py 54 -2.035710 2 N dxy 97 -1.975376 4 C s 145 -1.973815 5 C dzz 115 -1.959430 4 C dyz Vector 471 Occ=0.000000D+00 E= 5.987522D+00 MO Center= 8.4D-01, 2.2D+00, 7.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 4.031252 9 C py 252 3.945667 10 C s 196 -3.401063 8 C py 426 2.520324 16 N s 223 -2.248792 9 C s 401 -2.222472 15 O s 254 2.060228 10 C py 546 2.045342 23 H s 126 -2.005677 5 C s 253 -1.899161 10 C px Vector 472 Occ=0.000000D+00 E= 6.234003D+00 MO Center= -1.5D-01, 2.2D+00, 4.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.445954 8 C s 252 2.003219 10 C s 223 -1.921999 9 C s 224 1.858731 9 C px 238 -1.867187 9 C dxy 426 1.701000 16 N s 195 1.517084 8 C px 196 -1.483270 8 C py 221 -1.397761 9 C py 395 -1.375460 15 O py Vector 473 Occ=0.000000D+00 E= 6.335894D+00 MO Center= -2.7D-01, 1.9D+00, 3.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 2.765029 8 C dxy 238 2.237187 9 C dxy 252 -2.165793 10 C s 430 -1.839338 16 N s 441 -1.602455 16 N dxy 281 1.566939 11 C s 210 1.521161 8 C dxz 223 1.453952 9 C s 424 -1.418210 16 N py 237 -1.330600 9 C dxx Vector 474 Occ=0.000000D+00 E= 6.369287D+00 MO Center= -6.8D-02, -1.5D+00, 4.7D-03, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 2.278808 9 C dxy 269 2.168919 10 C dyy 194 -2.112521 8 C s 223 2.121099 9 C s 112 -2.075325 4 C dxy 39 2.009567 2 N s 126 1.984897 5 C s 277 -1.705068 11 C s 122 -1.647963 5 C s 209 1.613962 8 C dxy Vector 475 Occ=0.000000D+00 E= 6.388268D+00 MO Center= 1.7D+00, -1.0D+00, 5.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 269 2.054194 10 C dyy 327 -1.863052 12 N dyy 126 1.693520 5 C s 310 1.531514 12 N s 97 -1.482693 4 C s 43 1.372962 2 N s 307 -1.322467 12 N px 314 -1.294266 12 N s 238 1.238814 9 C dxy 366 1.187379 14 O py Vector 476 Occ=0.000000D+00 E= 6.478430D+00 MO Center= -1.8D+00, 1.9D+00, -1.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.859738 16 N px 481 1.750116 18 O px 488 1.461040 18 O s 440 -1.381290 16 N dxx 498 1.337050 18 O dxx 459 -1.148091 17 O s 223 1.076335 9 C s 500 0.984381 18 O dxz 196 -0.950270 8 C py 477 -0.930442 18 O px Vector 477 Occ=0.000000D+00 E= 6.505544D+00 MO Center= -2.4D-01, -1.8D+00, -7.3D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.550950 2 N px 98 -1.388031 4 C px 14 -1.148143 1 O s 308 1.127411 12 N py 8 -1.098517 1 O py 40 1.075069 2 N px 54 -1.076402 2 N dxy 325 1.036825 12 N dxy 37 -1.025094 2 N py 65 1.030196 3 O px Vector 478 Occ=0.000000D+00 E= 6.521429D+00 MO Center= 2.0D+00, -8.7D-01, 6.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 2.038338 12 N py 325 1.950638 12 N dxy 254 -1.582799 10 C py 281 -1.585963 11 C s 126 1.424134 5 C s 312 1.242408 12 N py 337 1.238594 13 O py 343 -1.159231 13 O s 267 1.143244 10 C dxy 366 1.125924 14 O py Vector 479 Occ=0.000000D+00 E= 6.858405D+00 MO Center= -7.0D-01, -3.5D+00, -2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.161117 1 O dxz 22 0.819961 1 O dyz 223 0.640444 9 C s 26 -0.566458 1 O dxz 18 -0.549010 1 O dxx 80 -0.530051 3 O dyz 23 0.521890 1 O dzz 97 -0.475240 4 C s 126 0.470642 5 C s 169 -0.430671 7 C s Vector 480 Occ=0.000000D+00 E= 6.866163D+00 MO Center= 3.2D+00, -7.9D-01, 1.2D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 1.147122 14 O dxz 310 0.959928 12 N s 380 0.958402 14 O dyz 314 0.764348 12 N s 351 0.668549 13 O dyz 97 0.572851 4 C s 384 -0.571183 14 O dxz 253 -0.537433 10 C px 252 -0.502912 10 C s 376 -0.486019 14 O dxx Vector 481 Occ=0.000000D+00 E= 6.873924D+00 MO Center= -5.9D-01, 2.9D+00, 4.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.193786 17 O dxz 126 0.864182 5 C s 169 -0.795397 7 C s 407 0.703289 15 O dxz 471 -0.595945 17 O dxz 467 -0.572209 17 O dyz 281 0.545088 11 C s 409 -0.509975 15 O dyz 133 -0.437581 5 C pz 463 -0.436963 17 O dxx Vector 482 Occ=0.000000D+00 E= 6.894657D+00 MO Center= -1.8D+00, -1.8D+00, -6.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.425656 3 O dyz 128 0.761658 5 C py 86 -0.733626 3 O dyz 98 -0.628965 4 C px 194 -0.631230 8 C s 22 0.574135 1 O dyz 77 -0.535029 3 O dxy 496 0.485720 18 O dyz 43 -0.409133 2 N s 131 0.377926 5 C px Vector 483 Occ=0.000000D+00 E= 6.901033D+00 MO Center= 2.8D+00, 1.9D-01, 8.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.944236 11 C s 349 1.217671 13 O dxz 546 -0.954090 23 H s 169 0.799131 7 C s 401 0.779967 15 O s 252 -0.775301 10 C s 253 0.735502 10 C px 351 -0.722315 13 O dyz 254 0.709681 10 C py 378 0.653027 14 O dxz Vector 484 Occ=0.000000D+00 E= 6.903437D+00 MO Center= -2.0D+00, 1.5D+00, -3.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 496 -1.180349 18 O dyz 169 1.095346 7 C s 223 1.063269 9 C s 252 -0.907981 10 C s 97 -0.756735 4 C s 131 0.706589 5 C px 148 0.675464 6 H s 80 0.632086 3 O dyz 130 -0.633544 5 C s 502 0.609408 18 O dyz Vector 485 Occ=0.000000D+00 E= 6.959552D+00 MO Center= 2.8D+00, 7.8D-02, 8.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 2.449493 12 N s 126 -1.860907 5 C s 252 -1.097525 10 C s 253 -1.033755 10 C px 257 -0.939381 10 C px 310 0.895196 12 N s 43 0.869121 2 N s 535 -0.870770 22 H s 349 -0.738694 13 O dxz 296 -0.734793 11 C dxy Vector 486 Occ=0.000000D+00 E= 6.971641D+00 MO Center= -1.7D-01, -3.1D+00, -2.6D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.474167 2 N s 281 2.234719 11 C s 252 -1.530084 10 C s 253 1.516043 10 C px 194 -1.401840 8 C s 97 -1.371649 4 C s 126 -1.223214 5 C s 223 1.050673 9 C s 20 -0.980320 1 O dxz 99 0.956843 4 C py Vector 487 Occ=0.000000D+00 E= 6.994160D+00 MO Center= 2.6D+00, -7.1D-01, 9.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.009191 11 C s 223 -2.289484 9 C s 97 -1.814507 4 C s 312 -1.494742 12 N py 254 1.444276 10 C py 98 -1.358455 4 C px 128 1.350051 5 C py 43 1.285809 2 N s 195 1.127027 8 C px 339 1.059712 13 O s Vector 488 Occ=0.000000D+00 E= 7.025804D+00 MO Center= -1.9D+00, 2.0D+00, -2.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 2.188154 7 C s 223 -2.135200 9 C s 430 2.119370 16 N s 195 1.651304 8 C px 169 1.630380 7 C s 98 1.382144 4 C px 99 -1.351857 4 C py 129 1.260667 5 C pz 199 1.108961 8 C px 426 1.088817 16 N s Vector 489 Occ=0.000000D+00 E= 7.035665D+00 MO Center= -1.4D+00, -1.7D+00, -4.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.693118 11 C s 98 -1.859402 4 C px 165 -1.758778 7 C s 196 -1.748536 8 C py 254 1.533827 10 C py 169 -1.510981 7 C s 194 1.500454 8 C s 129 -1.361189 5 C pz 128 -1.328172 5 C py 41 -1.161766 2 N py Vector 490 Occ=0.000000D+00 E= 7.042337D+00 MO Center= -1.8D+00, 1.8D+00, -1.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 2.379269 5 C py 223 1.828656 9 C s 169 -1.645580 7 C s 99 1.524427 4 C py 430 -1.471113 16 N s 194 -1.342228 8 C s 196 1.321933 8 C py 225 -1.292586 9 C py 496 1.094613 18 O dyz 254 -1.065357 10 C py Vector 491 Occ=0.000000D+00 E= 7.053277D+00 MO Center= -1.3D+00, -2.8D+00, -5.0D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.739501 5 C py 196 1.139991 8 C py 22 -1.030057 1 O dyz 97 0.899095 4 C s 194 -0.897092 8 C s 281 -0.837420 11 C s 254 -0.775547 10 C py 99 0.709713 4 C py 225 -0.701409 9 C py 28 0.693796 1 O dyz Vector 492 Occ=0.000000D+00 E= 7.058117D+00 MO Center= 3.0D+00, -5.1D-01, 1.0D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 380 1.003617 14 O dyz 349 0.873543 13 O dxz 351 0.768278 13 O dyz 386 -0.733615 14 O dyz 328 -0.683722 12 N dyz 378 -0.667371 14 O dxz 281 0.663645 11 C s 252 0.616355 10 C s 355 -0.615528 13 O dxz 377 -0.602382 14 O dxy Vector 493 Occ=0.000000D+00 E= 7.074474D+00 MO Center= -1.3D+00, 2.4D+00, 9.2D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 467 0.895651 17 O dyz 494 -0.891282 18 O dxz 409 -0.609337 15 O dyz 473 -0.591988 17 O dyz 500 0.587489 18 O dxz 169 0.550122 7 C s 497 -0.482547 18 O dzz 429 -0.459346 16 N pz 415 0.424514 15 O dyz 464 -0.415087 17 O dxy Vector 494 Occ=0.000000D+00 E= 7.087204D+00 MO Center= -9.9D-01, -2.5D+00, -3.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -1.023183 7 C s 78 0.998467 3 O dxz 22 0.838307 1 O dyz 165 -0.700182 7 C s 223 -0.701972 9 C s 281 0.702972 11 C s 20 -0.668619 1 O dxz 84 -0.669556 3 O dxz 133 -0.612591 5 C pz 100 -0.600628 4 C pz Vector 495 Occ=0.000000D+00 E= 7.101732D+00 MO Center= 7.9D-01, 1.7D+00, 7.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.099890 7 C s 409 1.091321 15 O dyz 281 -1.066509 11 C s 126 0.999905 5 C s 415 -0.787108 15 O dyz 130 -0.740212 5 C s 406 -0.708064 15 O dxy 133 0.696116 5 C pz 43 0.660068 2 N s 410 0.634806 15 O dzz Vector 496 Occ=0.000000D+00 E= 7.105588D+00 MO Center= 2.7D+00, 2.1D-01, 9.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 2.699135 10 C py 281 2.667913 11 C s 223 -2.156470 9 C s 225 1.147382 9 C py 224 -1.116432 9 C px 283 1.078413 11 C py 351 1.058286 13 O dyz 380 -0.975421 14 O dyz 312 -0.931112 12 N py 128 -0.848832 5 C py Vector 497 Occ=0.000000D+00 E= 7.111979D+00 MO Center= -5.5D-03, 2.3D+00, 5.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.067660 9 C s 407 1.049328 15 O dxz 254 -0.730598 10 C py 465 -0.731548 17 O dxz 413 -0.725570 15 O dxz 281 -0.647577 11 C s 494 0.615407 18 O dxz 409 -0.505197 15 O dyz 500 -0.469776 18 O dxz 471 0.462979 17 O dxz Vector 498 Occ=0.000000D+00 E= 7.177239D+00 MO Center= 1.2D+00, -1.4D+00, 3.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.062306 5 C py 77 -0.822591 3 O dxy 312 0.805554 12 N py 165 0.700571 7 C s 254 -0.676120 10 C py 195 0.666393 8 C px 224 0.612632 9 C px 252 0.599468 10 C s 83 0.574586 3 O dxy 169 0.571964 7 C s Vector 499 Occ=0.000000D+00 E= 7.186924D+00 MO Center= 6.5D-01, -1.7D+00, 1.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.005656 11 C s 97 -1.687988 4 C s 126 1.302850 5 C s 283 1.202501 11 C py 252 -1.087693 10 C s 99 -1.046581 4 C py 196 -0.961403 8 C py 77 0.954067 3 O dxy 128 -0.927027 5 C py 296 -0.895403 11 C dxy Vector 500 Occ=0.000000D+00 E= 7.203282D+00 MO Center= -1.6D+00, 2.5D+00, 4.4D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.688966 8 C s 493 1.291362 18 O dxy 128 -1.266533 5 C py 464 -1.090654 17 O dxy 499 -0.954610 18 O dxy 470 0.840593 17 O dxy 281 -0.798608 11 C s 97 -0.762952 4 C s 224 0.750680 9 C px 99 -0.734305 4 C py Vector 501 Occ=0.000000D+00 E= 7.268036D+00 MO Center= -7.8D-01, 2.6D+00, 3.8D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.297150 16 N s 455 -2.034911 17 O s 238 1.188451 9 C dxy 195 1.125737 8 C px 223 -0.928883 9 C s 126 0.911921 5 C s 43 0.831222 2 N s 209 0.817350 8 C dxy 474 0.810553 17 O dzz 314 0.782223 12 N s Vector 502 Occ=0.000000D+00 E= 7.312524D+00 MO Center= 1.3D+00, -5.0D-01, 5.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 2.210004 12 N s 39 1.897078 2 N s 311 -1.723668 12 N px 169 1.607709 7 C s 253 -1.543967 10 C px 281 -1.500524 11 C s 43 1.321796 2 N s 314 1.305345 12 N s 430 1.297277 16 N s 41 1.280754 2 N py Vector 503 Occ=0.000000D+00 E= 7.347369D+00 MO Center= 3.2D-01, -1.9D+00, 8.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.481708 2 N s 310 -3.744262 12 N s 97 -3.055549 4 C s 99 2.916685 4 C py 223 2.925889 9 C s 253 2.672078 10 C px 41 2.028612 2 N py 43 1.903254 2 N s 282 -1.891419 11 C px 311 1.760647 12 N px Vector 504 Occ=0.000000D+00 E= 7.356676D+00 MO Center= -8.2D-01, 2.1D+00, 2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 3.707276 16 N s 426 3.510937 16 N s 194 -2.838079 8 C s 397 2.502572 15 O s 281 2.354144 11 C s 195 2.230076 8 C px 310 -2.183175 12 N s 428 -2.181359 16 N py 253 1.689214 10 C px 196 -1.594390 8 C py Vector 505 Occ=0.000000D+00 E= 7.486080D+00 MO Center= 5.8D-01, 2.0D+00, 6.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.120573 15 O s 426 -4.781934 16 N s 225 -4.726721 9 C py 252 -4.517122 10 C s 196 3.573130 8 C py 398 -2.483008 15 O px 219 -2.454747 9 C s 223 2.436473 9 C s 240 -2.306990 9 C dyy 545 -2.121183 23 H s Vector 506 Occ=0.000000D+00 E= 7.512978D+00 MO Center= 7.1D-01, 1.3D+00, 5.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 4.766027 15 O s 223 3.754095 9 C s 225 -3.710826 9 C py 126 3.384940 5 C s 281 3.363447 11 C s 253 3.157081 10 C px 194 -2.877890 8 C s 196 2.605238 8 C py 252 -2.569296 10 C s 314 -2.192695 12 N s Vector 507 Occ=0.000000D+00 E= 7.520680D+00 MO Center= 4.8D-01, -1.1D+00, 3.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 3.496137 14 O s 43 2.498786 2 N s 281 -2.495311 11 C s 68 2.379378 3 O s 312 2.364073 12 N py 254 -1.924958 10 C py 484 -1.874684 18 O s 430 -1.838384 16 N s 339 -1.420831 13 O s 370 1.384768 14 O py Vector 508 Occ=0.000000D+00 E= 7.527745D+00 MO Center= 5.5D-01, -1.3D+00, 2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.450709 2 N s 368 -2.410993 14 O s 10 2.274864 1 O s 314 -2.134963 12 N s 68 2.112534 3 O s 339 -1.686842 13 O s 41 1.498664 2 N py 311 1.424665 12 N px 253 1.305705 10 C px 370 -1.199529 14 O py Vector 509 Occ=0.000000D+00 E= 7.540934D+00 MO Center= 1.5D+00, 3.1D-01, 6.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 3.824446 13 O s 312 -3.364721 12 N py 254 3.125477 10 C py 368 -2.734945 14 O s 223 -2.470394 9 C s 10 2.409071 1 O s 455 -2.302278 17 O s 225 2.246549 9 C py 397 -1.963088 15 O s 426 1.758283 16 N s Vector 510 Occ=0.000000D+00 E= 7.565667D+00 MO Center= -7.8D-01, -6.5D-01, -9.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.582509 9 C s 68 -3.928140 3 O s 281 -3.890212 11 C s 10 3.662444 1 O s 98 3.360754 4 C px 40 -3.206816 2 N px 484 2.851677 18 O s 455 -2.791253 17 O s 195 -2.675600 8 C px 339 -2.204245 13 O s Vector 511 Occ=0.000000D+00 E= 7.582402D+00 MO Center= -1.5D+00, 4.8D-01, -1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.375499 5 C s 223 -4.294701 9 C s 455 4.189618 17 O s 484 -4.195936 18 O s 281 -3.938569 11 C s 195 3.840108 8 C px 98 3.756942 4 C px 427 -3.667586 16 N px 10 3.520966 1 O s 68 -3.249693 3 O s Vector 512 Occ=0.000000D+00 E= 7.665127D+00 MO Center= -3.3D-02, 2.6D+00, 5.8D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -2.904850 16 N s 484 -2.845833 18 O s 194 2.804381 8 C s 427 -2.287634 16 N px 126 2.168250 5 C s 238 1.864182 9 C dxy 196 1.845465 8 C py 223 -1.805055 9 C s 455 1.664137 17 O s 545 -1.585999 23 H s Vector 513 Occ=0.000000D+00 E= 7.689033D+00 MO Center= 9.6D-01, 2.3D+00, 8.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.167113 9 C px 195 2.669132 8 C px 399 2.384491 15 O py 412 -2.378220 15 O dxy 401 -2.363346 15 O s 545 -2.155575 23 H s 194 1.873417 8 C s 551 -1.832917 23 H px 223 -1.782759 9 C s 406 1.784082 15 O dxy Vector 514 Occ=0.000000D+00 E= 8.767453D+00 MO Center= 7.0D-01, -4.7D-01, 2.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.430585 11 C s 252 3.619095 10 C s 248 3.498056 10 C s 97 3.407530 4 C s 219 2.928087 9 C s 314 -2.706019 12 N s 281 2.310395 11 C s 223 2.278890 9 C s 93 2.262767 4 C s 169 2.163789 7 C s Vector 515 Occ=0.000000D+00 E= 8.810872D+00 MO Center= 1.7D-01, 2.7D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.221379 9 C s 194 4.076757 8 C s 223 3.362746 9 C s 97 -3.011798 4 C s 190 2.899186 8 C s 277 -2.763376 11 C s 93 -2.610093 4 C s 43 2.296999 2 N s 430 -2.283422 16 N s 236 -2.097158 9 C dzz Vector 516 Occ=0.000000D+00 E= 8.939279D+00 MO Center= -2.2D-01, 1.4D-02, -5.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.346350 10 C s 165 5.317813 7 C s 194 -3.750142 8 C s 97 -3.158710 4 C s 190 -3.142645 8 C s 248 3.142108 10 C s 169 3.010555 7 C s 161 2.839879 7 C s 126 -2.779242 5 C s 430 2.786185 16 N s Vector 517 Occ=0.000000D+00 E= 8.971298D+00 MO Center= -7.3D-01, -7.9D-02, -1.2D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.759055 7 C s 126 -6.263792 5 C s 169 5.487844 7 C s 161 3.737792 7 C s 252 -3.607482 10 C s 97 2.542951 4 C s 194 2.434759 8 C s 130 -2.406497 5 C s 122 -2.271997 5 C s 179 -2.265418 7 C dxx Vector 518 Occ=0.000000D+00 E= 9.016896D+00 MO Center= -1.2D+00, -5.0D-02, -1.1D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.380896 5 C s 169 4.350397 7 C s 122 4.124838 5 C s 161 3.568716 7 C s 140 -2.917718 5 C dxx 143 -2.866914 5 C dyy 145 -2.784605 5 C dzz 139 -2.683073 5 C dzz 134 -2.633944 5 C dxx 137 -2.625730 5 C dyy Vector 519 Occ=0.000000D+00 E= 9.037777D+00 MO Center= -4.0D-02, 2.0D-01, 7.6D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.409829 8 C s 223 -7.133119 9 C s 97 -4.507235 4 C s 281 3.538771 11 C s 190 2.899104 8 C s 252 2.720574 10 C s 93 -2.664101 4 C s 219 -2.616090 9 C s 126 -2.333574 5 C s 277 2.161783 11 C s Vector 520 Occ=0.000000D+00 E= 9.137845D+00 MO Center= 3.6D-01, -5.9D-01, 1.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -8.058735 11 C s 97 7.426176 4 C s 252 6.891047 10 C s 223 -5.341527 9 C s 126 -5.007230 5 C s 194 4.532241 8 C s 277 -3.103872 11 C s 93 2.419359 4 C s 248 2.291033 10 C s 300 1.864306 11 C dzz Vector 521 Occ=0.000000D+00 E= 1.283825D+01 MO Center= 1.2D+00, -9.8D-01, 4.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.913008 12 N s 306 5.245801 12 N s 39 -4.567403 2 N s 35 -4.086791 2 N s 318 -2.521853 12 N dxx 323 -2.525262 12 N dzz 321 -2.499152 12 N dyy 327 -2.118402 12 N dyy 329 -2.095591 12 N dzz 324 -2.067679 12 N dxx Vector 522 Occ=0.000000D+00 E= 1.285116D+01 MO Center= 2.6D-01, -8.2D-01, 1.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.166737 2 N s 310 4.703573 12 N s 35 4.471046 2 N s 306 4.107510 12 N s 426 -3.277861 16 N s 422 -2.833885 16 N s 47 -2.152811 2 N dxx 50 -2.158055 2 N dyy 52 -2.161711 2 N dzz 318 -1.984520 12 N dxx Vector 523 Occ=0.000000D+00 E= 1.288005D+01 MO Center= -1.3D+00, 1.2D+00, -9.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.450234 16 N s 422 5.836391 16 N s 39 3.740661 2 N s 434 -2.870065 16 N dxx 437 -2.878022 16 N dyy 439 -2.881862 16 N dzz 35 2.840498 2 N s 440 -2.502910 16 N dxx 445 -2.512341 16 N dzz 443 -2.471459 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.792583D+01 MO Center= 1.2D+00, -6.9D-01, 4.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.387770 12 N s 43 -4.513578 2 N s 364 3.739752 14 O s 335 3.645259 13 O s 339 3.624125 13 O s 368 3.561294 14 O s 343 -3.449631 13 O s 64 -3.129560 3 O s 6 -3.038065 1 O s 10 -2.995411 1 O s Vector 525 Occ=0.000000D+00 E= 1.795139D+01 MO Center= -3.4D-01, 2.2D+00, 4.0D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.882639 16 N s 451 4.835682 17 O s 455 4.744599 17 O s 459 -4.187626 17 O s 314 -4.125529 12 N s 480 3.762790 18 O s 484 3.614973 18 O s 488 -3.299817 18 O s 397 -2.940928 15 O s 393 -2.903330 15 O s Vector 526 Occ=0.000000D+00 E= 1.796131D+01 MO Center= 1.2D-01, -2.0D+00, 2.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.247584 2 N s 314 4.897520 12 N s 64 4.279814 3 O s 6 4.242520 1 O s 10 4.241195 1 O s 68 4.179804 3 O s 14 -4.056280 1 O s 72 -3.569559 3 O s 335 3.131499 13 O s 339 3.100162 13 O s Vector 527 Occ=0.000000D+00 E= 1.802576D+01 MO Center= -2.6D-02, 2.0D+00, 4.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.485846 15 O s 393 5.700470 15 O s 430 5.603394 16 N s 488 -4.696760 18 O s 484 4.437063 18 O s 480 4.162770 18 O s 223 3.560438 9 C s 405 -2.591985 15 O dxx 408 -2.592555 15 O dyy 410 -2.594369 15 O dzz Vector 528 Occ=0.000000D+00 E= 1.813887D+01 MO Center= 2.0D+00, -9.4D-01, 6.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 6.419104 13 O s 372 -6.248868 14 O s 316 -5.082542 12 N py 339 -5.031664 13 O s 368 4.989547 14 O s 14 -4.476858 1 O s 335 -4.441530 13 O s 364 4.331951 14 O s 72 3.666181 3 O s 10 3.410160 1 O s Vector 529 Occ=0.000000D+00 E= 1.815197D+01 MO Center= -2.0D-01, -2.0D+00, -6.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -6.767788 3 O s 14 6.708824 1 O s 68 5.177748 3 O s 10 -5.112563 1 O s 44 -4.861090 2 N px 343 4.316737 13 O s 64 4.257490 3 O s 6 -4.235892 1 O s 372 -4.211524 14 O s 316 -3.774672 12 N py Vector 530 Occ=0.000000D+00 E= 1.818240D+01 MO Center= -1.4D+00, 2.4D+00, 8.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.144688 17 O s 488 -6.956880 18 O s 455 -6.286790 17 O s 484 5.543576 18 O s 451 -4.959860 17 O s 480 4.433280 18 O s 431 -4.349961 16 N px 432 -3.703186 16 N py 433 -2.720068 16 N pz 397 -2.648555 15 O s Vector 531 Occ=0.000000D+00 E= 3.554346D+01 MO Center= -1.1D+00, -6.9D-02, -2.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.759040 7 C s 169 5.829223 7 C s 161 5.249315 7 C s 157 -4.299976 7 C s 126 3.382023 5 C s 184 -2.970042 7 C dzz 182 -2.870191 7 C dyy 179 -2.788375 7 C dxx 133 2.764652 5 C pz 178 -2.659025 7 C dzz Vector 532 Occ=0.000000D+00 E= 3.569509D+01 MO Center= 3.8D-01, -3.6D-01, 1.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.483982 11 C s 194 4.136552 8 C s 97 4.043819 4 C s 252 3.859656 10 C s 126 3.794973 5 C s 169 3.225654 7 C s 219 2.982944 9 C s 273 -2.691832 11 C s 281 2.569237 11 C s 314 -2.236958 12 N s Vector 533 Occ=0.000000D+00 E= 3.613816D+01 MO Center= 4.5D-01, -4.9D-02, 2.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.187127 9 C s 277 -3.977297 11 C s 281 -3.753400 11 C s 223 3.553126 9 C s 215 -2.913365 9 C s 273 2.783734 11 C s 194 2.352280 8 C s 97 -2.145351 4 C s 237 -2.112700 9 C dxx 295 2.017383 11 C dxx Vector 534 Occ=0.000000D+00 E= 3.624392D+01 MO Center= -1.1D-01, 3.6D-01, -1.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.539363 8 C s 252 -6.493649 10 C s 126 -4.186246 5 C s 165 3.774303 7 C s 190 3.379963 8 C s 281 3.288829 11 C s 186 -2.987700 8 C s 248 -2.945562 10 C s 314 2.771202 12 N s 244 2.589538 10 C s Vector 535 Occ=0.000000D+00 E= 3.635150D+01 MO Center= -1.6D-01, -4.4D-01, -6.7D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.248401 4 C s 223 5.289879 9 C s 194 -4.621113 8 C s 252 -4.018578 10 C s 93 3.766566 4 C s 89 -3.296944 4 C s 281 -3.271133 11 C s 43 -3.118638 2 N s 114 -2.861350 4 C dyy 116 -2.376291 4 C dzz Vector 536 Occ=0.000000D+00 E= 3.668596D+01 MO Center= -1.1D-01, -9.2D-02, -1.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.366437 5 C s 252 -5.346173 10 C s 122 4.280397 5 C s 223 4.210544 9 C s 248 -3.947491 10 C s 281 3.880666 11 C s 118 -3.333580 5 C s 165 -3.302442 7 C s 97 -3.236662 4 C s 194 -3.207075 8 C s Vector 537 Occ=0.000000D+00 E= 3.683987D+01 MO Center= -2.5D-01, -7.1D-02, -1.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.317289 5 C s 97 4.147111 4 C s 194 3.917502 8 C s 165 -3.358871 7 C s 223 -3.288508 9 C s 93 3.126126 4 C s 281 -3.128529 11 C s 190 3.018941 8 C s 219 -2.789114 9 C s 43 -2.592917 2 N s Vector 538 Occ=0.000000D+00 E= 5.106776D+01 MO Center= -4.5D-02, -1.4D+00, 2.6D-03, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.653395 2 N s 310 -4.512582 12 N s 35 4.197784 2 N s 31 -3.507102 2 N s 306 -2.926486 12 N s 426 -2.575420 16 N s 302 2.419808 12 N s 58 -2.200278 2 N dzz 56 -2.163274 2 N dyy 53 -2.144509 2 N dxx Vector 539 Occ=0.000000D+00 E= 5.113109D+01 MO Center= 8.1D-01, 6.7D-01, 4.7D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.394628 12 N s 426 -5.693971 16 N s 306 3.945949 12 N s 302 -3.303675 12 N s 422 -3.317643 16 N s 418 2.861642 16 N s 329 -2.085969 12 N dzz 39 2.066371 2 N s 324 -2.069325 12 N dxx 327 -2.009498 12 N dyy Vector 540 Occ=0.000000D+00 E= 5.139285D+01 MO Center= -6.4D-01, 1.8D-01, -4.6D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.900247 16 N s 39 5.751742 2 N s 422 3.645081 16 N s 310 3.589312 12 N s 418 -3.180229 16 N s 35 2.999360 2 N s 31 -2.614651 2 N s 306 2.295479 12 N s 440 -2.114867 16 N dxx 445 -2.118657 16 N dzz Vector 541 Occ=0.000000D+00 E= 6.770470D+01 MO Center= 1.7D+00, -1.2D+00, 5.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.469504 12 N s 43 -5.415884 2 N s 368 4.378176 14 O s 343 -4.248897 13 O s 339 4.034297 13 O s 372 -3.712187 14 O s 257 -3.353983 10 C px 10 -3.145596 1 O s 72 3.059746 3 O s 364 3.050780 14 O s Vector 542 Occ=0.000000D+00 E= 6.783197D+01 MO Center= -3.4D-02, -5.4D-02, 1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.560390 12 N s 43 5.493525 2 N s 430 -4.847648 16 N s 68 3.467907 3 O s 455 -3.150349 17 O s 459 3.124588 17 O s 14 -3.094394 1 O s 343 -2.928666 13 O s 339 2.886724 13 O s 10 2.868175 1 O s Vector 543 Occ=0.000000D+00 E= 6.789108D+01 MO Center= -8.7D-01, 6.8D-01, 8.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.726622 16 N s 43 5.959015 2 N s 455 4.306351 17 O s 459 -4.305203 17 O s 484 3.419320 18 O s 14 -3.367896 1 O s 10 3.317864 1 O s 488 -3.310526 18 O s 451 2.949259 17 O s 314 2.680942 12 N s Vector 544 Occ=0.000000D+00 E= 6.822626D+01 MO Center= -3.7D-01, 2.1D+00, 3.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -6.701497 18 O s 397 6.443753 15 O s 484 5.430736 18 O s 430 4.962163 16 N s 223 4.244654 9 C s 393 3.719300 15 O s 389 -3.284400 15 O s 480 3.228674 18 O s 431 -3.190424 16 N px 252 -2.888321 10 C s Vector 545 Occ=0.000000D+00 E= 6.845869D+01 MO Center= 2.4D+00, -6.1D-01, 8.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 7.764233 13 O s 372 -7.616151 14 O s 316 -6.342304 12 N py 339 -5.536423 13 O s 368 5.527966 14 O s 14 -4.169100 1 O s 335 -3.248128 13 O s 364 3.194698 14 O s 72 3.120192 3 O s 10 2.916066 1 O s Vector 546 Occ=0.000000D+00 E= 6.854235D+01 MO Center= -5.4D-01, -2.5D+00, -2.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.323056 1 O s 72 -8.350128 3 O s 44 -6.050434 2 N px 68 5.902436 3 O s 10 -5.762134 1 O s 343 4.175022 13 O s 372 -4.072447 14 O s 316 -3.748093 12 N py 64 3.223337 3 O s 6 -3.164548 1 O s Vector 547 Occ=0.000000D+00 E= 6.877918D+01 MO Center= -9.3D-01, 2.6D+00, 2.9D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.244421 17 O s 488 -6.870515 18 O s 455 -6.694704 17 O s 484 4.937929 18 O s 431 -4.587305 16 N px 397 -4.517645 15 O s 432 -4.269851 16 N py 451 -3.432325 17 O s 447 3.068958 17 O s 433 -2.966946 16 N pz center of mass -------------- x = 0.05291179 y = 0.00773120 z = 0.04812145 moments of inertia (a.u.) ------------------ 4066.938725212570 7.717494051900 -1066.338910260101 7.717494051900 3655.025351590202 -343.811017649430 -1066.338910260101 -343.811017649430 6379.472536835051 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 -0.279205 -1.312289 -1.312289 2.345373 1 0 1 0 0.295547 -0.545228 -0.545228 1.386004 1 0 0 1 -0.572962 0.093396 0.093396 -0.759754 2 2 0 0 -106.567325 -811.173690 -811.173690 1515.780054 2 1 1 0 0.676497 3.256592 3.256592 -5.836686 2 1 0 1 -10.158642 -282.316830 -282.316830 554.475019 2 0 2 0 -107.567200 -916.199374 -916.199374 1724.831548 2 0 1 1 -2.471056 -88.561596 -88.561596 174.652136 2 0 0 2 -75.785914 -225.670066 -225.670066 375.554218 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.940575 -6.942976 -0.271349 0.001266 0.000081 0.000131 2 N -2.124081 -4.995528 -0.829296 0.001915 0.000954 -0.000012 3 O -4.313816 -5.043500 -1.697288 -0.003171 0.000280 -0.001132 4 C -0.977558 -2.585635 -0.483794 0.001688 -0.002640 0.001331 5 C -2.391490 -0.286800 -1.385512 -0.001432 -0.000182 0.002042 6 H -4.369311 -0.429021 -0.837878 -0.000507 0.000248 -0.000671 7 C -2.330513 -0.069857 -4.313028 0.000635 0.000045 -0.000611 8 C -1.282501 2.039773 -0.140339 0.001145 0.000853 0.001606 9 C 1.215467 2.155760 0.816822 0.002281 0.000203 0.000114 10 C 2.613675 -0.139257 0.947263 -0.001486 -0.000323 -0.001675 11 C 1.380989 -2.457279 0.505812 -0.000294 0.001929 0.000277 12 N 5.180919 -0.229307 1.783564 0.000888 0.000406 0.000503 13 O 6.456520 1.722945 1.779811 -0.000337 -0.002057 0.000005 14 O 6.061741 -2.308637 2.439325 0.000484 0.001101 0.000078 15 O 2.141737 4.284443 1.701021 0.000423 -0.001147 -0.000098 16 N -2.808184 4.150731 -0.086089 -0.000899 0.000028 -0.000336 17 O -1.975561 6.239794 0.862624 0.000373 0.000138 0.000519 18 O -4.988323 4.058646 -0.956210 -0.000439 -0.000619 -0.000793 19 H -3.216946 -1.720015 -5.167167 -0.000274 -0.000191 -0.000630 20 H -0.389463 0.065261 -4.990564 -0.000470 0.000072 -0.000388 21 H -3.360872 1.606036 -4.918689 -0.000162 0.000178 -0.000497 22 H 2.359699 -4.172864 0.993967 -0.000660 0.000347 0.000427 23 H 0.679482 5.529383 1.536502 -0.000968 0.000297 -0.000189 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.10 | 194.24 | ---------------------------------------- | WALL | 0.10 | 194.53 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 10 -961.31315922 -2.4D-04 0.00336 0.00058 0.03105 0.14554 16971.9 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.24154 0.00060 2 Stretch 2 3 1.24673 0.00336 3 Stretch 2 4 1.42402 -0.00105 4 Stretch 4 5 1.50578 0.00055 5 Stretch 4 11 1.35520 -0.00060 6 Stretch 5 6 1.08860 0.00029 7 Stretch 5 7 1.55376 0.00212 8 Stretch 5 8 1.51471 0.00042 9 Stretch 7 19 1.08943 0.00053 10 Stretch 7 20 1.09028 -0.00031 11 Stretch 7 21 1.08927 0.00037 12 Stretch 8 9 1.41692 0.00077 13 Stretch 8 16 1.37859 0.00019 14 Stretch 9 10 1.42378 -0.00035 15 Stretch 9 15 1.31456 -0.00103 16 Stretch 10 11 1.40881 -0.00079 17 Stretch 10 12 1.42959 0.00118 18 Stretch 11 22 1.07664 -0.00051 19 Stretch 12 13 1.23407 -0.00191 20 Stretch 12 14 1.24435 -0.00077 21 Stretch 15 23 1.01997 0.00094 22 Stretch 16 17 1.29162 0.00045 23 Stretch 16 18 1.24313 0.00073 24 Bend 1 2 3 122.65357 0.00059 25 Bend 1 2 4 119.86047 -0.00074 26 Bend 2 4 5 118.10536 -0.00018 27 Bend 2 4 11 119.13575 0.00031 28 Bend 3 2 4 117.48595 0.00016 29 Bend 4 5 6 109.72604 0.00026 30 Bend 4 5 7 111.42780 0.00024 31 Bend 4 5 8 109.04344 -0.00050 32 Bend 4 11 10 122.28563 0.00088 33 Bend 4 11 22 119.56923 -0.00055 34 Bend 5 4 11 122.65546 -0.00014 35 Bend 5 7 19 110.21228 0.00024 36 Bend 5 7 20 110.62731 0.00032 37 Bend 5 7 21 110.06760 0.00017 38 Bend 5 8 9 123.51528 -0.00025 39 Bend 5 8 16 116.15377 -0.00092 40 Bend 6 5 7 106.88779 -0.00038 41 Bend 6 5 8 108.23300 0.00025 42 Bend 7 5 8 111.44623 0.00015 43 Bend 8 9 10 117.72269 -0.00028 44 Bend 8 9 15 120.81133 -0.00016 45 Bend 8 16 17 120.12234 -0.00002 46 Bend 8 16 18 120.26676 -0.00044 47 Bend 9 8 16 120.25249 0.00117 48 Bend 9 10 11 119.60626 0.00025 49 Bend 9 10 12 122.49880 0.00012 50 Bend 9 15 23 103.89908 -0.00042 51 Bend 10 9 15 121.32562 0.00043 52 Bend 10 11 22 118.14304 -0.00033 53 Bend 10 12 13 119.43232 0.00027 54 Bend 10 12 14 118.14903 0.00044 55 Bend 11 10 12 117.53664 -0.00039 56 Bend 13 12 14 122.39879 -0.00071 57 Bend 17 16 18 119.61048 0.00046 58 Bend 19 7 20 108.77041 -0.00024 59 Bend 19 7 21 108.36006 -0.00026 60 Bend 20 7 21 108.74916 -0.00025 61 Torsion 1 2 4 5 174.98204 -0.00025 62 Torsion 1 2 4 11 -1.41972 -0.00012 63 Torsion 2 4 5 6 44.09096 0.00007 64 Torsion 2 4 5 7 -74.08911 0.00022 65 Torsion 2 4 5 8 162.47633 0.00022 66 Torsion 2 4 11 10 -178.73031 -0.00032 67 Torsion 2 4 11 22 0.73382 -0.00026 68 Torsion 3 2 4 5 -4.98253 -0.00014 69 Torsion 3 2 4 11 178.61571 -0.00001 70 Torsion 4 5 7 19 60.63644 0.00024 71 Torsion 4 5 7 20 -59.69275 0.00018 72 Torsion 4 5 7 21 -179.90139 0.00018 73 Torsion 4 5 8 9 23.63310 -0.00002 74 Torsion 4 5 8 16 -159.58828 -0.00006 75 Torsion 4 11 10 9 12.18432 0.00025 76 Torsion 4 11 10 12 -174.51476 0.00012 77 Torsion 5 4 11 10 5.03978 -0.00019 78 Torsion 5 4 11 22 -175.49610 -0.00012 79 Torsion 5 8 9 10 -9.57637 -0.00019 80 Torsion 5 8 9 15 174.67405 -0.00005 81 Torsion 5 8 16 17 -177.60996 -0.00013 82 Torsion 5 8 16 18 2.15322 -0.00017 83 Torsion 6 5 4 11 -139.64225 -0.00005 84 Torsion 6 5 7 19 -59.23611 0.00002 85 Torsion 6 5 7 20 -179.56529 -0.00004 86 Torsion 6 5 7 21 60.22606 -0.00005 87 Torsion 6 5 8 9 142.95058 0.00016 88 Torsion 6 5 8 16 -40.27081 0.00012 89 Torsion 7 5 4 11 102.17767 0.00011 90 Torsion 7 5 8 9 -99.79049 -0.00007 91 Torsion 7 5 8 16 76.98813 -0.00011 92 Torsion 8 5 4 11 -21.25688 0.00011 93 Torsion 8 5 7 19 -177.30712 -0.00013 94 Torsion 8 5 7 20 62.36370 -0.00019 95 Torsion 8 5 7 21 -57.84495 -0.00019 96 Torsion 8 9 10 11 -9.63674 0.00003 97 Torsion 8 9 10 12 177.40808 0.00020 98 Torsion 8 9 15 23 1.74925 -0.00006 99 Torsion 9 8 16 17 -0.71907 -0.00021 100 Torsion 9 8 16 18 179.04411 -0.00025 101 Torsion 9 10 11 22 -167.28710 0.00018 102 Torsion 9 10 12 13 -19.14745 -0.00021 103 Torsion 9 10 12 14 162.43462 -0.00013 104 Torsion 10 9 8 16 173.77121 -0.00008 105 Torsion 10 9 15 23 -173.84587 0.00011 106 Torsion 11 10 9 15 166.08975 -0.00013 107 Torsion 11 10 12 13 167.75945 -0.00009 108 Torsion 11 10 12 14 -10.65848 -0.00001 109 Torsion 12 10 9 15 -6.86544 0.00004 110 Torsion 12 10 11 22 6.01381 0.00006 111 Torsion 15 9 8 16 -1.97837 0.00006 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94396E-07 Largest S eigenvalue : 5.65687E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.94D-07 1.01D-06 1.21D-06 1.75D-06 3.90D-06 5.66D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 16983.0 Time prior to 1st pass: 16983.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.3119060997 -2.23D+03 2.42D-04 1.04D-02 17075.2 d= 0,ls=0.0,diis 2 -961.3132509700 -1.34D-03 3.98D-05 1.68D-04 17166.4 d= 0,ls=0.0,diis 3 -961.3132508440 1.26D-07 2.63D-05 2.58D-04 17255.9 d= 0,ls=0.0,diis 4 -961.3132685438 -1.77D-05 1.08D-05 7.66D-05 17346.5 d= 0,ls=0.0,diis 5 -961.3132751652 -6.62D-06 3.70D-06 8.14D-06 17439.0 d= 0,ls=0.0,diis 6 -961.3132759266 -7.61D-07 1.59D-06 7.11D-07 17529.1 Total DFT energy = -961.313275926607 One electron energy = -3852.158959047620 Coulomb energy = 1743.088229744539 Exchange-Corr. energy = -121.240175953425 Nuclear repulsion energy = 1268.997629329899 Numeric. integr. density = 125.999995218902 Total iterative time = 546.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.906017D+01 MO Center= 1.1D+00, 2.3D+00, 9.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552722 15 O s 389 0.463106 15 O s 397 0.048102 15 O s 223 0.029431 9 C s Vector 2 Occ=2.000000D+00 E=-1.904040D+01 MO Center= -2.3D+00, -2.7D+00, -8.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552702 3 O s 60 0.463231 3 O s 72 -0.058885 3 O s 68 0.045734 3 O s 43 0.038829 2 N s 44 -0.030461 2 N px Vector 3 Occ=2.000000D+00 E=-1.903931D+01 MO Center= -1.0D+00, 3.3D+00, 4.5D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552718 17 O s 447 0.463193 17 O s 459 -0.060541 17 O s 455 0.047712 17 O s 430 0.045199 16 N s Vector 4 Occ=2.000000D+00 E=-1.903716D+01 MO Center= -5.1D-01, -3.7D+00, -1.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552702 1 O s 2 0.463233 1 O s 14 -0.060665 1 O s 10 0.045934 1 O s 43 0.044979 2 N s Vector 5 Occ=2.000000D+00 E=-1.903641D+01 MO Center= -2.6D+00, 2.2D+00, -5.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552707 18 O s 476 0.463213 18 O s 488 -0.060179 18 O s 484 0.046878 18 O s 430 0.044065 16 N s 431 -0.028801 16 N px Vector 6 Occ=2.000000D+00 E=-1.903493D+01 MO Center= 3.4D+00, 9.2D-01, 9.7D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552693 13 O s 331 0.463244 13 O s 343 -0.058976 13 O s 339 0.044885 13 O s 314 0.041324 12 N s 316 0.031997 12 N py Vector 7 Occ=2.000000D+00 E=-1.903292D+01 MO Center= 3.2D+00, -1.2D+00, 1.3D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552696 14 O s 360 0.463244 14 O s 372 -0.056233 14 O s 368 0.044944 14 O s 314 0.041117 12 N s 316 -0.029257 12 N py Vector 8 Occ=2.000000D+00 E=-1.443391D+01 MO Center= -1.1D+00, -2.6D+00, -4.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559274 2 N s 31 0.457653 2 N s 39 0.054244 2 N s Vector 9 Occ=2.000000D+00 E=-1.443354D+01 MO Center= 2.7D+00, -1.2D-01, 9.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559277 12 N s 302 0.457659 12 N s 310 0.051746 12 N s Vector 10 Occ=2.000000D+00 E=-1.442873D+01 MO Center= -1.5D+00, 2.2D+00, -4.7D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559285 16 N s 418 0.457625 16 N s 426 0.055019 16 N s Vector 11 Occ=2.000000D+00 E=-1.018295D+01 MO Center= 6.4D-01, 1.1D+00, 4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565315 9 C s 215 0.452711 9 C s 219 0.038345 9 C s 223 0.034432 9 C s Vector 12 Occ=2.000000D+00 E=-1.012282D+01 MO Center= 1.4D+00, -7.4D-02, 5.0D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.565168 10 C s 244 0.452389 10 C s 252 0.059541 10 C s 248 0.033765 10 C s 314 -0.030473 12 N s Vector 13 Occ=2.000000D+00 E=-1.012199D+01 MO Center= -6.8D-01, 1.1D+00, -7.7D-02, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565220 8 C s 186 0.452427 8 C s 194 0.059771 8 C s 190 0.031237 8 C s Vector 14 Occ=2.000000D+00 E=-1.011960D+01 MO Center= -5.2D-01, -1.4D+00, -2.6D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565048 4 C s 89 0.452300 4 C s 97 0.063648 4 C s 43 -0.032406 2 N s 93 0.031439 4 C s Vector 15 Occ=2.000000D+00 E=-1.010492D+01 MO Center= 7.3D-01, -1.3D+00, 2.6D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564912 11 C s 273 0.452419 11 C s 277 0.041111 11 C s 281 0.032524 11 C s Vector 16 Occ=2.000000D+00 E=-1.010360D+01 MO Center= -1.3D+00, -1.5D-01, -7.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565312 5 C s 118 0.452501 5 C s 126 0.039798 5 C s 122 0.036612 5 C s 165 -0.025245 7 C s Vector 17 Occ=2.000000D+00 E=-1.006720D+01 MO Center= -1.2D+00, -3.9D-02, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565200 7 C s 157 0.452925 7 C s 165 0.064785 7 C s 161 0.030958 7 C s 169 0.028357 7 C s Vector 18 Occ=2.000000D+00 E=-1.103411D+00 MO Center= -1.2D+00, -2.9D+00, -4.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.391588 2 N s 64 0.263247 3 O s 6 0.261076 1 O s 10 0.157551 1 O s 39 0.156454 2 N s 68 0.154768 3 O s 31 -0.139307 2 N s 43 0.104282 2 N s 30 -0.092201 2 N s 60 -0.090410 3 O s Vector 19 Occ=2.000000D+00 E=-1.102189D+00 MO Center= 3.0D+00, -1.3D-01, 1.0D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.390560 12 N s 335 0.267508 13 O s 364 0.254943 14 O s 310 0.163982 12 N s 339 0.155365 13 O s 368 0.151403 14 O s 302 -0.139410 12 N s 314 0.100763 12 N s 301 -0.092292 12 N s 331 -0.091776 13 O s Vector 20 Occ=2.000000D+00 E=-1.093512D+00 MO Center= -1.6D+00, 2.4D+00, -5.6D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.387918 16 N s 480 0.275863 18 O s 451 0.242859 17 O s 484 0.171787 18 O s 426 0.165824 16 N s 455 0.140215 17 O s 418 -0.137888 16 N s 430 0.115197 16 N s 476 -0.095262 18 O s 417 -0.091127 16 N s Vector 21 Occ=2.000000D+00 E=-9.851249D-01 MO Center= 7.6D-01, 2.1D+00, 7.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.476226 15 O s 397 0.332314 15 O s 389 -0.162262 15 O s 219 0.160408 9 C s 223 0.148927 9 C s 388 -0.105087 15 O s 480 -0.103250 18 O s 225 -0.093707 9 C py 252 -0.093467 10 C s 484 -0.078066 18 O s Vector 22 Occ=2.000000D+00 E=-9.280522D-01 MO Center= -1.3D+00, -3.0D+00, -4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.356326 1 O s 64 -0.355664 3 O s 10 0.269052 1 O s 68 -0.268141 3 O s 36 0.167856 2 N px 2 -0.122162 1 O s 60 0.121771 3 O s 32 0.117073 2 N px 37 -0.096167 2 N py 1 -0.079110 1 O s Vector 23 Occ=2.000000D+00 E=-9.253029D-01 MO Center= 3.0D+00, -1.3D-01, 1.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 364 -0.356361 14 O s 335 0.351305 13 O s 368 -0.261892 14 O s 339 0.255255 13 O s 308 0.203535 12 N py 304 0.142523 12 N py 360 0.121848 14 O s 331 -0.119880 13 O s 359 0.078912 14 O s 330 -0.077659 13 O s Vector 24 Occ=2.000000D+00 E=-9.141528D-01 MO Center= -1.4D+00, 2.5D+00, 8.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.378617 17 O s 480 -0.320107 18 O s 455 0.284620 17 O s 484 -0.247734 18 O s 423 0.138799 16 N px 447 -0.128983 17 O s 393 -0.119548 15 O s 476 0.109686 18 O s 424 0.100435 16 N py 419 0.096134 16 N px Vector 25 Occ=2.000000D+00 E=-7.904509D-01 MO Center= -5.4D-02, -2.0D-01, -2.8D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.221602 4 C s 248 0.197549 10 C s 277 0.198259 11 C s 190 0.194787 8 C s 122 0.174384 5 C s 219 0.133385 9 C s 393 -0.102835 15 O s 89 -0.081568 4 C s 397 -0.078344 15 O s 252 0.077551 10 C s Vector 26 Occ=2.000000D+00 E=-7.339773D-01 MO Center= -1.6D-01, 7.1D-01, 9.1D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.262016 8 C s 248 -0.198260 10 C s 430 -0.171961 16 N s 277 -0.162918 11 C s 422 0.142596 16 N s 480 -0.138195 18 O s 451 -0.136298 17 O s 424 -0.125711 16 N py 484 -0.118465 18 O s 194 0.114035 8 C s Vector 27 Occ=2.000000D+00 E=-7.212806D-01 MO Center= 1.5D-01, -7.2D-01, 2.6D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.253364 4 C s 248 -0.212304 10 C s 43 -0.154775 2 N s 219 -0.147789 9 C s 314 0.125488 12 N s 37 0.124373 2 N py 252 -0.122380 10 C s 35 0.119467 2 N s 64 -0.119117 3 O s 6 -0.109582 1 O s Vector 28 Occ=2.000000D+00 E=-6.521872D-01 MO Center= -1.0D+00, -1.2D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.292517 7 C s 122 0.241830 5 C s 422 -0.136908 16 N s 169 0.122445 7 C s 43 0.119836 2 N s 430 0.116727 16 N s 35 -0.114248 2 N s 451 0.110522 17 O s 157 -0.106587 7 C s 6 0.099331 1 O s Vector 29 Occ=2.000000D+00 E=-6.194936D-01 MO Center= 8.2D-01, -1.5D-01, 3.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.222636 12 N s 219 -0.170211 9 C s 307 -0.149294 12 N px 277 -0.146318 11 C s 335 -0.146544 13 O s 364 -0.145659 14 O s 249 0.143813 10 C px 35 0.134066 2 N s 368 -0.133952 14 O s 339 -0.130405 13 O s Vector 30 Occ=2.000000D+00 E=-5.964129D-01 MO Center= 2.1D-01, -2.3D-01, 1.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.281825 9 C s 277 -0.282972 11 C s 35 0.166706 2 N s 250 0.125604 10 C py 64 -0.122625 3 O s 393 -0.116997 15 O s 68 -0.111840 3 O s 273 0.102518 11 C s 223 0.098691 9 C s 215 -0.095199 9 C s Vector 31 Occ=2.000000D+00 E=-5.515034D-01 MO Center= -7.6D-01, 1.3D-01, -1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.306787 7 C s 122 -0.207766 5 C s 422 0.115027 16 N s 157 -0.107783 7 C s 165 0.100555 7 C s 306 -0.098860 12 N s 219 0.097431 9 C s 126 -0.093859 5 C s 125 -0.092763 5 C pz 455 -0.092804 17 O s Vector 32 Occ=2.000000D+00 E=-5.104918D-01 MO Center= -3.3D-01, 1.5D+00, 1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.202034 16 N s 480 -0.171500 18 O s 484 -0.168547 18 O s 395 -0.148744 15 O py 190 -0.146123 8 C s 220 0.145527 9 C px 194 -0.128372 8 C s 426 0.124672 16 N s 455 -0.124655 17 O s 122 0.114942 5 C s Vector 33 Occ=2.000000D+00 E=-4.786596D-01 MO Center= 7.2D-01, -5.7D-01, 2.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.221005 12 N s 339 -0.184405 13 O s 35 -0.181270 2 N s 248 -0.178097 10 C s 335 -0.173978 13 O s 68 0.169150 3 O s 368 -0.158393 14 O s 64 0.157188 3 O s 364 -0.149751 14 O s 93 0.141668 4 C s Vector 34 Occ=2.000000D+00 E=-4.521725D-01 MO Center= -3.0D-01, -3.7D-01, 5.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.162242 3 O s 64 0.140594 3 O s 10 0.132955 1 O s 451 0.132045 17 O s 455 0.132280 17 O s 169 -0.130604 7 C s 35 -0.128655 2 N s 368 0.125898 14 O s 484 0.123378 18 O s 6 0.120910 1 O s Vector 35 Occ=2.000000D+00 E=-4.407327D-01 MO Center= -6.5D-02, -2.1D-01, 1.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 395 0.181724 15 O py 10 0.177902 1 O s 6 0.164538 1 O s 399 0.127812 15 O py 451 -0.127629 17 O s 391 0.125119 15 O py 37 0.122278 2 N py 277 -0.122456 11 C s 455 -0.116588 17 O s 248 0.105080 10 C s Vector 36 Occ=2.000000D+00 E=-4.338728D-01 MO Center= 7.2D-01, 7.1D-01, 4.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.135962 9 C py 339 0.136526 13 O s 430 0.133093 16 N s 424 0.132243 16 N py 335 0.122675 13 O s 250 -0.117696 10 C py 455 -0.116012 17 O s 309 -0.106515 12 N pz 220 -0.105760 9 C px 278 0.104423 11 C px Vector 37 Occ=2.000000D+00 E=-4.213120D-01 MO Center= -2.4D-01, -1.6D-01, 2.6D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.240609 7 C s 425 -0.174486 16 N pz 130 -0.151339 5 C s 38 -0.149494 2 N pz 126 0.138303 5 C s 43 0.131680 2 N s 309 -0.131535 12 N pz 133 0.123937 5 C pz 430 0.117805 16 N s 421 -0.114490 16 N pz Vector 38 Occ=2.000000D+00 E=-4.171832D-01 MO Center= -1.2D+00, -9.9D-01, -3.1D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.252162 2 N pz 34 0.165535 2 N pz 42 0.160079 2 N pz 425 -0.147213 16 N pz 9 0.128605 1 O pz 67 0.108340 3 O pz 13 0.096223 1 O pz 421 -0.096632 16 N pz 429 -0.094903 16 N pz 65 -0.090218 3 O px Vector 39 Occ=2.000000D+00 E=-4.132163D-01 MO Center= 1.9D+00, -2.7D-01, 7.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.204656 12 N px 309 -0.172054 12 N pz 303 0.135466 12 N px 367 -0.126638 14 O pz 313 -0.125404 12 N pz 368 -0.120666 14 O s 305 -0.112649 12 N pz 364 -0.104413 14 O s 337 -0.102240 13 O py 338 -0.094897 13 O pz Vector 40 Occ=2.000000D+00 E=-4.105615D-01 MO Center= 6.7D-01, 1.0D-01, 3.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 0.202503 12 N pz 425 -0.173281 16 N pz 305 0.132990 12 N pz 368 -0.132450 14 O s 313 0.122085 12 N pz 429 -0.114836 16 N pz 421 -0.113773 16 N pz 364 -0.112179 14 O s 126 0.108874 5 C s 366 0.107493 14 O py Vector 41 Occ=2.000000D+00 E=-4.052120D-01 MO Center= -1.3D+00, -2.8D-01, -3.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 -0.178876 18 O s 423 -0.174234 16 N px 36 0.166325 2 N px 68 0.155098 3 O s 480 -0.150499 18 O s 64 0.127224 3 O s 419 -0.115199 16 N px 481 0.115373 18 O px 93 -0.110324 4 C s 32 0.109357 2 N px Vector 42 Occ=2.000000D+00 E=-3.932999D-01 MO Center= -1.4D+00, -3.2D-01, -3.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.173990 1 O s 484 -0.173425 18 O s 68 -0.160528 3 O s 423 -0.157277 16 N px 36 -0.153465 2 N px 8 -0.141091 1 O py 169 0.141036 7 C s 481 0.134283 18 O px 65 0.133404 3 O px 455 0.133210 17 O s Vector 43 Occ=2.000000D+00 E=-3.909860D-01 MO Center= 2.2D+00, -1.1D-01, 7.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -0.242375 13 O s 308 0.224169 12 N py 335 -0.189832 13 O s 368 0.183870 14 O s 337 -0.161134 13 O py 316 -0.150318 12 N py 304 0.145946 12 N py 336 -0.136949 13 O px 364 0.137447 14 O s 366 -0.125586 14 O py Vector 44 Occ=2.000000D+00 E=-3.715481D-01 MO Center= -5.6D-01, 6.9D-01, -1.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.145017 15 O px 481 -0.136472 18 O px 397 0.135662 15 O s 124 0.127423 5 C py 484 0.127847 18 O s 393 0.122349 15 O s 430 0.119195 16 N s 398 0.111481 15 O px 190 0.106057 8 C s 425 0.102638 16 N pz Vector 45 Occ=2.000000D+00 E=-3.453379D-01 MO Center= -2.9D-01, -2.8D-01, -5.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 0.142355 7 C px 123 0.137499 5 C px 278 0.123555 11 C px 250 -0.122424 10 C py 147 -0.102761 6 H s 158 0.102284 7 C px 515 0.099263 20 H s 279 0.098500 11 C py 119 0.096756 5 C px 94 -0.090820 4 C px Vector 46 Occ=2.000000D+00 E=-3.282611D-01 MO Center= 1.2D-01, 3.2D-01, -2.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.131788 11 C py 222 0.126499 9 C pz 396 0.126436 15 O pz 250 -0.120677 10 C py 125 0.117577 5 C pz 400 0.112121 15 O pz 164 -0.109829 7 C pz 169 -0.105443 7 C s 395 -0.099774 15 O py 525 0.097570 21 H s Vector 47 Occ=2.000000D+00 E=-3.198491D-01 MO Center= 1.8D-01, 4.7D-01, -1.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.207509 15 O pz 400 0.173747 15 O pz 392 0.142203 15 O pz 163 -0.127509 7 C py 279 -0.123452 11 C py 221 -0.103401 9 C py 525 -0.100954 21 H s 222 0.100351 9 C pz 535 0.098268 22 H s 159 -0.091798 7 C py Vector 48 Occ=2.000000D+00 E=-3.124361D-01 MO Center= -3.9D-02, 1.0D+00, -4.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.216294 15 O px 398 0.172553 15 O px 390 0.149642 15 O px 505 0.140160 19 H s 397 0.134726 15 O s 222 -0.126228 9 C pz 164 -0.122584 7 C pz 504 0.104381 19 H s 396 -0.102671 15 O pz 125 0.101539 5 C pz Vector 49 Occ=2.000000D+00 E=-2.890317D-01 MO Center= -4.8D-01, 2.6D-01, -8.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.202873 7 C s 125 0.190571 5 C pz 164 -0.162754 7 C pz 515 0.150870 20 H s 430 -0.141471 16 N s 396 -0.133301 15 O pz 121 0.127067 5 C pz 162 0.126142 7 C px 130 0.117674 5 C s 168 -0.118159 7 C pz Vector 50 Occ=2.000000D+00 E=-2.706856D-01 MO Center= -8.5D-01, 5.0D-02, -1.2D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.192042 7 C py 525 0.165127 21 H s 124 -0.156313 5 C py 167 0.141346 7 C py 159 0.138747 7 C py 505 -0.132588 19 H s 128 -0.126018 5 C py 394 0.118793 15 O px 524 0.119300 21 H s 120 -0.105033 5 C py Vector 51 Occ=2.000000D+00 E=-2.568338D-01 MO Center= -8.0D-01, 1.9D-01, -9.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.193447 5 C px 162 -0.162292 7 C px 147 -0.148054 6 H s 127 0.146981 5 C px 515 -0.144848 20 H s 119 0.132850 5 C px 158 -0.116860 7 C px 166 -0.116511 7 C px 146 -0.113108 6 H s 514 -0.103804 20 H s Vector 52 Occ=2.000000D+00 E=-2.266365D-01 MO Center= 5.3D-01, -4.3D-01, 1.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.208060 11 C pz 251 0.169896 10 C pz 284 0.149891 11 C pz 169 -0.145968 7 C s 255 0.140255 10 C pz 276 0.136767 11 C pz 396 -0.129412 15 O pz 96 0.127922 4 C pz 400 -0.120497 15 O pz 247 0.111014 10 C pz Vector 53 Occ=2.000000D+00 E=-2.115298D-01 MO Center= -7.5D-02, 8.3D-01, 2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.214982 16 N s 452 -0.176754 17 O px 456 -0.165784 17 O px 169 0.158543 7 C s 336 0.156265 13 O px 453 0.150466 17 O py 482 0.147907 18 O py 340 0.140245 13 O px 486 0.138132 18 O py 457 0.136446 17 O py Vector 54 Occ=2.000000D+00 E=-2.019338D-01 MO Center= -1.3D+00, -1.3D+00, -3.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.255356 2 N s 66 -0.234298 3 O py 70 -0.221118 3 O py 8 -0.180564 1 O py 62 -0.164794 3 O py 12 -0.156999 1 O py 430 -0.149721 16 N s 482 -0.147697 18 O py 103 0.139612 4 C py 486 -0.137690 18 O py Vector 55 Occ=2.000000D+00 E=-2.005820D-01 MO Center= -1.6D+00, 1.9D+00, -5.2D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.272914 17 O pz 458 0.258273 17 O pz 483 -0.240820 18 O pz 487 -0.220365 18 O pz 450 0.188195 17 O pz 479 -0.165896 18 O pz 133 -0.107223 5 C pz 453 -0.106282 17 O py 481 0.101143 18 O px 457 -0.098207 17 O py Vector 56 Occ=2.000000D+00 E=-1.981923D-01 MO Center= -1.2D+00, -2.7D+00, -4.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.284171 1 O pz 67 -0.268923 3 O pz 13 0.260646 1 O pz 71 -0.248567 3 O pz 5 0.195678 1 O pz 63 -0.184965 3 O pz 65 0.120326 3 O px 69 0.109205 3 O px 43 0.098067 2 N s 7 -0.086620 1 O px Vector 57 Occ=2.000000D+00 E=-1.942585D-01 MO Center= 2.8D+00, -2.1D-01, 9.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 338 0.264285 13 O pz 342 0.241014 13 O pz 314 0.231918 12 N s 365 0.220503 14 O px 367 -0.219545 14 O pz 369 0.204884 14 O px 371 -0.202507 14 O pz 334 0.182296 13 O pz 257 -0.168944 10 C px 361 0.153905 14 O px Vector 58 Occ=2.000000D+00 E=-1.922816D-01 MO Center= 1.9D+00, 2.3D-01, 7.8D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 367 0.209208 14 O pz 371 0.192375 14 O pz 336 0.187419 13 O px 365 0.180057 14 O px 369 0.167128 14 O px 430 -0.164575 16 N s 340 0.163588 13 O px 252 0.162527 10 C s 482 -0.153122 18 O py 363 0.145034 14 O pz Vector 59 Occ=2.000000D+00 E=-1.825842D-01 MO Center= -6.8D-01, 1.7D+00, 1.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.285859 18 O py 486 0.271269 18 O py 452 0.222715 17 O px 456 0.205242 17 O px 478 0.198816 18 O py 488 -0.172000 18 O s 448 0.154680 17 O px 132 -0.148846 5 C py 431 -0.140769 16 N px 430 0.116006 16 N s Vector 60 Occ=2.000000D+00 E=-1.782745D-01 MO Center= -1.2D+00, -2.8D+00, -4.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.303248 3 O py 70 0.290099 3 O py 7 -0.267501 1 O px 11 -0.242767 1 O px 62 0.210693 3 O py 72 0.195630 3 O s 3 -0.187563 1 O px 44 0.185056 2 N px 14 -0.145318 1 O s 287 0.126800 11 C py Vector 61 Occ=2.000000D+00 E=-1.690378D-01 MO Center= 2.2D+00, 5.6D-01, 8.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.223640 13 O px 340 0.217174 13 O px 337 -0.208017 13 O py 365 -0.188296 14 O px 369 -0.188189 14 O px 341 -0.179313 13 O py 366 -0.169779 14 O py 316 0.159357 12 N py 332 0.153437 13 O px 333 -0.146980 13 O py Vector 62 Occ=2.000000D+00 E=-1.570511D-01 MO Center= -2.8D-01, 7.1D-01, 1.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.197741 8 C pz 396 -0.186592 15 O pz 400 -0.182084 15 O pz 197 0.164969 8 C pz 201 0.139211 8 C pz 96 -0.130590 4 C pz 189 0.129790 8 C pz 392 -0.127792 15 O pz 222 0.120384 9 C pz 483 -0.120872 18 O pz Vector 63 Occ=2.000000D+00 E=-1.059289D-01 MO Center= 2.1D-02, -5.2D-02, 1.6D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 255 0.209569 10 C pz 251 0.204619 10 C pz 96 -0.172702 4 C pz 100 -0.172649 4 C pz 197 -0.163851 8 C pz 193 -0.157456 8 C pz 247 0.134271 10 C pz 259 0.115592 10 C pz 92 -0.113037 4 C pz 487 0.109631 18 O pz Vector 64 Occ=0.000000D+00 E= 8.699840D-03 MO Center= -5.2D-01, -1.0D+00, -8.9D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.239528 2 N pz 288 -0.233917 11 C pz 507 0.220573 19 H s 43 0.216709 2 N s 38 0.213298 2 N pz 284 -0.210194 11 C pz 71 -0.182725 3 O pz 131 -0.178378 5 C px 280 -0.177312 11 C pz 13 -0.168364 1 O pz Vector 65 Occ=0.000000D+00 E= 1.938429D-02 MO Center= 9.3D-01, 5.8D-01, 4.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 313 0.254826 12 N pz 309 0.223836 12 N pz 126 0.217344 5 C s 429 0.206607 16 N pz 149 -0.195710 6 H s 342 -0.187361 13 O pz 425 0.181867 16 N pz 226 -0.179204 9 C pz 371 -0.178375 14 O pz 133 0.172095 5 C pz Vector 66 Occ=0.000000D+00 E= 7.388815D-02 MO Center= 1.6D-01, -1.2D-01, -3.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.825848 7 C s 130 -1.152738 5 C s 133 0.865840 5 C pz 527 -0.786082 21 H s 507 -0.769234 19 H s 172 0.441308 7 C pz 259 -0.384417 10 C pz 165 0.377556 7 C s 200 0.360705 8 C py 517 -0.360427 20 H s Vector 67 Occ=0.000000D+00 E= 8.940346D-02 MO Center= -4.7D-01, 1.3D-02, -2.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.846553 7 C s 133 4.374342 5 C pz 130 -3.865671 5 C s 517 -2.399148 20 H s 199 1.961531 8 C px 102 1.901313 4 C px 172 1.848392 7 C pz 131 -1.824819 5 C px 430 1.699511 16 N s 43 1.539783 2 N s Vector 68 Occ=0.000000D+00 E= 1.076946D-01 MO Center= -5.3D-01, 9.1D-01, -2.0D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.409732 7 C s 130 -4.334043 5 C s 149 2.789893 6 H s 314 -2.583175 12 N s 133 2.491194 5 C pz 200 2.460626 8 C py 131 2.298007 5 C px 229 -2.176560 9 C py 547 2.032929 23 H s 172 1.787539 7 C pz Vector 69 Occ=0.000000D+00 E= 1.131341D-01 MO Center= 5.8D-01, -5.1D-01, -3.9D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.750686 22 H s 287 5.294229 11 C py 103 -3.253328 4 C py 229 3.226225 9 C py 43 -2.479777 2 N s 286 -2.483607 11 C px 527 -2.301645 21 H s 547 -2.268798 23 H s 132 2.150695 5 C py 258 -2.080594 10 C py Vector 70 Occ=0.000000D+00 E= 1.143360D-01 MO Center= -1.6D+00, 2.2D-02, -1.3D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.557531 6 H s 131 3.164204 5 C px 517 -2.642640 20 H s 130 -2.211642 5 C s 430 2.114177 16 N s 169 1.674190 7 C s 507 1.659783 19 H s 256 -1.463022 10 C s 527 1.303348 21 H s 201 1.199968 8 C pz Vector 71 Occ=0.000000D+00 E= 1.289539D-01 MO Center= -4.6D-01, -3.6D-01, -6.0D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.448188 7 C s 430 1.208311 16 N s 130 -1.162612 5 C s 104 1.129332 4 C pz 314 0.935571 12 N s 199 0.841657 8 C px 286 0.766437 11 C px 43 0.678606 2 N s 288 -0.678373 11 C pz 257 -0.652151 10 C px Vector 72 Occ=0.000000D+00 E= 1.331714D-01 MO Center= -1.3D+00, 4.5D-01, -2.0D+00, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 5.158987 19 H s 527 -2.716940 21 H s 547 2.371776 23 H s 149 -2.246751 6 H s 131 -2.030227 5 C px 517 -1.919046 20 H s 171 1.887010 7 C py 169 -1.783299 7 C s 229 -1.546354 9 C py 200 -1.249880 8 C py Vector 73 Occ=0.000000D+00 E= 1.343160D-01 MO Center= -9.4D-02, -4.8D-01, -9.8D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.178147 22 H s 527 4.383260 21 H s 131 -4.348571 5 C px 517 -4.077642 20 H s 149 -3.306867 6 H s 287 2.724481 11 C py 170 2.378753 7 C px 286 -2.266686 11 C px 430 2.078411 16 N s 43 1.975009 2 N s Vector 74 Occ=0.000000D+00 E= 1.507206D-01 MO Center= 7.6D-01, -2.9D-01, 4.1D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.894664 10 C px 169 8.404012 7 C s 199 6.755706 8 C px 102 6.533333 4 C px 43 6.254263 2 N s 430 6.182584 16 N s 314 -5.663280 12 N s 130 -5.005135 5 C s 103 4.338919 4 C py 133 3.567942 5 C pz Vector 75 Occ=0.000000D+00 E= 1.560330D-01 MO Center= -8.5D-01, 2.9D-01, 4.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 -7.257962 5 C s 169 7.144754 7 C s 430 7.036505 16 N s 43 6.817574 2 N s 102 4.461294 4 C px 199 4.036609 8 C px 133 3.858837 5 C pz 256 -3.594683 10 C s 101 -3.331089 4 C s 198 -3.195286 8 C s Vector 76 Occ=0.000000D+00 E= 1.619376D-01 MO Center= -4.8D-01, 7.1D-02, -2.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.732048 7 C s 133 12.600585 5 C pz 130 -11.429612 5 C s 172 8.194632 7 C pz 199 6.109541 8 C px 102 6.045031 4 C px 131 -5.775075 5 C px 149 -5.009097 6 H s 430 4.688172 16 N s 43 4.542499 2 N s Vector 77 Occ=0.000000D+00 E= 1.711500D-01 MO Center= -4.3D-01, -1.2D-01, -8.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 4.944646 5 C py 171 -3.563555 7 C py 314 -2.632426 12 N s 229 -2.332705 9 C py 527 2.241950 21 H s 257 2.139745 10 C px 102 2.124761 4 C px 14 2.041276 1 O s 45 1.981123 2 N py 432 1.852834 16 N py Vector 78 Occ=0.000000D+00 E= 1.730595D-01 MO Center= -6.1D-01, -3.3D-02, -2.7D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.744558 8 C py 430 -6.956248 16 N s 103 6.778675 4 C py 43 5.036142 2 N s 527 -4.582935 21 H s 132 -4.410667 5 C py 507 4.009446 19 H s 199 -3.862244 8 C px 537 3.650432 22 H s 171 3.432232 7 C py Vector 79 Occ=0.000000D+00 E= 1.872087D-01 MO Center= 1.6D-01, 6.1D-02, -2.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.019962 7 C s 229 -3.803882 9 C py 133 3.166665 5 C pz 200 2.948776 8 C py 537 -2.557251 22 H s 130 -1.926625 5 C s 430 -1.927161 16 N s 259 -1.839168 10 C pz 288 1.799441 11 C pz 507 -1.742958 19 H s Vector 80 Occ=0.000000D+00 E= 1.881829D-01 MO Center= 6.7D-01, -9.0D-02, 4.2D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.955884 7 C s 130 -7.878029 5 C s 133 5.893813 5 C pz 199 4.642482 8 C px 430 4.198041 16 N s 102 3.683797 4 C px 256 -3.538565 10 C s 198 -3.517534 8 C s 101 -3.427845 4 C s 172 3.321701 7 C pz Vector 81 Occ=0.000000D+00 E= 2.005877D-01 MO Center= 4.1D-01, 6.9D-01, -1.6D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.420408 12 N s 132 5.364189 5 C py 229 4.802850 9 C py 257 -4.798829 10 C px 287 3.650036 11 C py 343 -3.533976 13 O s 103 -3.470978 4 C py 228 3.358442 9 C px 537 2.909678 22 H s 169 2.884934 7 C s Vector 82 Occ=0.000000D+00 E= 2.035532D-01 MO Center= 6.6D-02, -1.4D-01, 4.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.557859 2 N s 169 -6.016165 7 C s 103 3.572840 4 C py 230 3.048138 9 C pz 14 -2.950478 1 O s 287 -2.612038 11 C py 517 2.539340 20 H s 102 2.500481 4 C px 72 -2.385303 3 O s 132 2.330812 5 C py Vector 83 Occ=0.000000D+00 E= 2.077482D-01 MO Center= -6.4D-01, -3.2D-02, -4.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.442109 7 C s 132 -3.698640 5 C py 43 3.134721 2 N s 133 2.872697 5 C pz 287 -2.852861 11 C py 430 -2.782803 16 N s 200 2.763636 8 C py 259 -2.769742 10 C pz 527 -2.763693 21 H s 229 -2.467418 9 C py Vector 84 Occ=0.000000D+00 E= 2.088517D-01 MO Center= 6.9D-02, -3.2D-01, -4.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.872074 7 C s 314 8.130694 12 N s 257 -5.687723 10 C px 133 5.592599 5 C pz 130 -4.379010 5 C s 131 -4.365471 5 C px 43 2.690969 2 N s 228 2.665079 9 C px 517 -2.666758 20 H s 170 2.386875 7 C px Vector 85 Occ=0.000000D+00 E= 2.179209D-01 MO Center= -3.4D-02, -6.7D-01, -3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.187433 7 C s 130 -6.797728 5 C s 199 5.589481 8 C px 287 5.044861 11 C py 537 4.581230 22 H s 430 4.220441 16 N s 257 3.925851 10 C px 133 3.872187 5 C pz 149 3.677845 6 H s 314 -3.237547 12 N s Vector 86 Occ=0.000000D+00 E= 2.206187D-01 MO Center= -8.8D-01, -3.8D-01, -3.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 5.246835 5 C px 287 -4.276875 11 C py 430 -4.201888 16 N s 286 4.071430 11 C px 149 3.946703 6 H s 201 3.893480 8 C pz 537 -3.014791 22 H s 132 -2.961056 5 C py 104 2.907766 4 C pz 459 2.885925 17 O s Vector 87 Occ=0.000000D+00 E= 2.260718D-01 MO Center= -6.2D-01, 3.1D-01, -6.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.361870 7 C s 130 -10.877242 5 C s 172 5.529946 7 C pz 131 5.158510 5 C px 133 5.072420 5 C pz 198 -4.317012 8 C s 101 -3.809433 4 C s 227 -3.703898 9 C s 285 -3.649527 11 C s 201 3.626888 8 C pz Vector 88 Occ=0.000000D+00 E= 2.282663D-01 MO Center= -1.2D-01, -5.2D-01, -5.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 -6.181529 11 C py 537 -5.949166 22 H s 43 5.720970 2 N s 286 5.199629 11 C px 131 4.547317 5 C px 149 4.375618 6 H s 103 4.062690 4 C py 169 4.068725 7 C s 104 2.920957 4 C pz 257 -2.922531 10 C px Vector 89 Occ=0.000000D+00 E= 2.354029D-01 MO Center= 1.2D-01, -4.8D-01, 2.4D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 9.701909 12 N s 229 6.517074 9 C py 169 -6.275266 7 C s 259 -5.728302 10 C pz 102 -5.162608 4 C px 257 -5.065542 10 C px 430 4.656928 16 N s 200 -4.075986 8 C py 372 -3.721948 14 O s 488 -3.640313 18 O s Vector 90 Occ=0.000000D+00 E= 2.435394D-01 MO Center= 4.7D-01, 3.9D-02, -4.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.152452 7 C s 200 8.944816 8 C py 133 7.363251 5 C pz 201 -5.163029 8 C pz 430 -5.151831 16 N s 229 -5.027880 9 C py 130 -4.812398 5 C s 517 3.982813 20 H s 230 3.789555 9 C pz 258 3.687893 10 C py Vector 91 Occ=0.000000D+00 E= 2.453129D-01 MO Center= -2.5D-01, 5.6D-01, -4.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.030207 7 C s 314 5.345494 12 N s 201 5.150471 8 C pz 488 4.832573 18 O s 131 4.729140 5 C px 130 -4.699630 5 C s 230 -4.638729 9 C pz 430 -4.506335 16 N s 517 3.998271 20 H s 507 -3.940562 19 H s Vector 92 Occ=0.000000D+00 E= 2.469362D-01 MO Center= 3.4D-01, 3.6D-01, -3.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.581938 2 N s 314 6.026754 12 N s 131 -5.602082 5 C px 430 4.821988 16 N s 102 4.656821 4 C px 170 4.403046 7 C px 517 -4.142463 20 H s 507 3.613708 19 H s 103 3.401344 4 C py 229 -3.369693 9 C py Vector 93 Occ=0.000000D+00 E= 2.517190D-01 MO Center= -8.6D-01, -3.0D-01, -1.1D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.482330 7 C s 130 -7.030658 5 C s 527 6.894357 21 H s 133 6.077598 5 C pz 14 -5.508715 1 O s 171 -4.958786 7 C py 43 4.877222 2 N s 72 4.848193 3 O s 172 4.641125 7 C pz 104 4.590287 4 C pz Vector 94 Occ=0.000000D+00 E= 2.537088D-01 MO Center= 2.9D-01, 4.6D-01, -2.2D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.984988 16 N s 316 7.604044 12 N py 343 -6.854246 13 O s 229 6.731789 9 C py 258 -6.331115 10 C py 200 -6.060359 8 C py 287 5.957482 11 C py 459 -5.700302 17 O s 372 5.147200 14 O s 133 -4.932031 5 C pz Vector 95 Occ=0.000000D+00 E= 2.563688D-01 MO Center= -3.1D-01, 3.2D-02, 1.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.773648 7 C s 257 9.190611 10 C px 133 8.619700 5 C pz 199 8.066076 8 C px 43 -5.648861 2 N s 103 -5.321348 4 C py 314 -5.340682 12 N s 149 5.257518 6 H s 228 -5.255306 9 C px 229 5.177902 9 C py Vector 96 Occ=0.000000D+00 E= 2.611432D-01 MO Center= 6.3D-01, -6.6D-01, -3.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.859860 12 N s 169 -7.740906 7 C s 537 -6.179553 22 H s 287 -5.240532 11 C py 430 5.214893 16 N s 200 -4.253038 8 C py 488 -4.258893 18 O s 199 3.645178 8 C px 372 -3.550510 14 O s 228 -3.463496 9 C px Vector 97 Occ=0.000000D+00 E= 2.638167D-01 MO Center= -1.5D-01, 2.4D-01, -3.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.443533 10 C px 169 -11.221908 7 C s 228 -10.555268 9 C px 131 -10.360032 5 C px 314 -9.403469 12 N s 133 -8.629606 5 C pz 286 -7.584802 11 C px 102 6.262436 4 C px 199 6.002351 8 C px 459 5.935109 17 O s Vector 98 Occ=0.000000D+00 E= 2.728174D-01 MO Center= -4.4D-01, -3.5D-02, -4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.950728 7 C s 130 -9.832331 5 C s 103 -6.730273 4 C py 172 6.613442 7 C pz 133 5.374452 5 C pz 314 -5.018036 12 N s 287 4.812162 11 C py 286 4.265156 11 C px 258 -4.132980 10 C py 104 4.009133 4 C pz Vector 99 Occ=0.000000D+00 E= 2.801453D-01 MO Center= -6.1D-01, 4.4D-01, -9.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.562604 16 N s 200 -11.453880 8 C py 103 -8.680493 4 C py 43 -8.560895 2 N s 199 8.039920 8 C px 459 -5.488721 17 O s 169 4.777409 7 C s 132 4.580679 5 C py 14 4.130358 1 O s 130 -3.830258 5 C s Vector 100 Occ=0.000000D+00 E= 2.838649D-01 MO Center= -3.5D-01, 9.7D-02, -6.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.938530 7 C s 316 -7.445669 12 N py 132 -6.247848 5 C py 343 5.786841 13 O s 131 -5.731107 5 C px 372 -5.087529 14 O s 200 5.051232 8 C py 172 4.878075 7 C pz 149 -4.653188 6 H s 133 4.625317 5 C pz Vector 101 Occ=0.000000D+00 E= 2.861156D-01 MO Center= -7.1D-01, -3.0D-01, -2.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 42.753262 7 C s 130 -22.996780 5 C s 43 22.638816 2 N s 133 21.328659 5 C pz 430 17.531628 16 N s 102 11.644682 4 C px 199 11.205418 8 C px 172 10.773248 7 C pz 256 -9.852622 10 C s 103 9.466149 4 C py Vector 102 Occ=0.000000D+00 E= 2.932574D-01 MO Center= -3.9D-01, -1.0D-01, -5.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.114469 7 C s 43 7.756748 2 N s 314 -6.848468 12 N s 14 -6.353711 1 O s 103 6.385319 4 C py 45 -5.092289 2 N py 286 4.423126 11 C px 372 4.257163 14 O s 229 4.195723 9 C py 316 3.844479 12 N py Vector 103 Occ=0.000000D+00 E= 2.942788D-01 MO Center= -7.3D-01, -7.3D-01, -6.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.259485 7 C s 133 10.936152 5 C pz 43 -10.697541 2 N s 103 -9.797708 4 C py 314 -9.590325 12 N s 200 -6.375470 8 C py 257 6.332360 10 C px 132 6.182145 5 C py 199 5.726399 8 C px 459 -5.611680 17 O s Vector 104 Occ=0.000000D+00 E= 2.971957D-01 MO Center= 6.9D-01, -1.4D-01, 1.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 17.999861 12 N s 257 -16.441150 10 C px 43 -16.014511 2 N s 103 -11.444364 4 C py 102 -9.751233 4 C px 104 -8.832668 4 C pz 259 -8.125826 10 C pz 343 -7.131377 13 O s 287 6.863345 11 C py 258 -6.560088 10 C py Vector 105 Occ=0.000000D+00 E= 3.009520D-01 MO Center= -1.5D-01, -1.9D-01, -2.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.246576 10 C px 430 13.063733 16 N s 314 -12.006986 12 N s 199 10.099372 8 C px 102 8.077689 4 C px 286 -7.334059 11 C px 43 7.076287 2 N s 133 6.451743 5 C pz 169 5.554984 7 C s 488 -5.564852 18 O s Vector 106 Occ=0.000000D+00 E= 3.047592D-01 MO Center= -3.7D-01, -6.1D-01, -4.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.986739 7 C s 133 16.317324 5 C pz 130 -11.671229 5 C s 102 10.081566 4 C px 44 -9.366069 2 N px 72 -8.340367 3 O s 14 5.898399 1 O s 200 5.515962 8 C py 314 5.294405 12 N s 199 4.487359 8 C px Vector 107 Occ=0.000000D+00 E= 3.119723D-01 MO Center= 3.6D-01, 1.2D-01, 4.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.722663 12 N s 43 -11.640841 2 N s 257 -11.568370 10 C px 430 -8.868172 16 N s 200 8.662650 8 C py 169 8.061386 7 C s 103 -7.222876 4 C py 133 6.040416 5 C pz 102 -5.726364 4 C px 459 5.411971 17 O s Vector 108 Occ=0.000000D+00 E= 3.168888D-01 MO Center= -4.1D-01, -2.5D-01, 2.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 14.103423 16 N s 286 10.102994 11 C px 200 -9.099783 8 C py 488 -9.002461 18 O s 102 -8.830592 4 C px 199 8.793576 8 C px 43 -8.690430 2 N s 316 8.546148 12 N py 258 -8.045167 10 C py 431 -8.004590 16 N px Vector 109 Occ=0.000000D+00 E= 3.240212D-01 MO Center= -1.5D-01, -1.9D-01, -3.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.422869 7 C s 430 19.062936 16 N s 130 -11.719713 5 C s 199 10.493717 8 C px 102 8.712756 4 C px 133 8.696729 5 C pz 200 -8.183859 8 C py 131 -7.928561 5 C px 172 5.666050 7 C pz 256 -4.960960 10 C s Vector 110 Occ=0.000000D+00 E= 3.291968D-01 MO Center= -5.4D-01, -2.9D-02, -3.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 11.869547 5 C py 200 -7.013981 8 C py 103 -6.057782 4 C py 459 -5.968493 17 O s 14 5.381492 1 O s 43 -5.288559 2 N s 431 4.870309 16 N px 171 -4.503182 7 C py 372 -4.333146 14 O s 430 4.335407 16 N s Vector 111 Occ=0.000000D+00 E= 3.321108D-01 MO Center= -5.1D-02, -1.2D-01, -7.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.024299 7 C s 43 17.066936 2 N s 130 -11.633807 5 C s 133 8.883488 5 C pz 199 8.081941 8 C px 172 5.859285 7 C pz 316 5.547791 12 N py 103 5.285052 4 C py 228 -5.271471 9 C px 256 -5.145631 10 C s Vector 112 Occ=0.000000D+00 E= 3.386680D-01 MO Center= 3.6D-01, 4.4D-01, -2.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 11.308857 16 N s 169 10.897042 7 C s 199 8.584779 8 C px 130 -7.257530 5 C s 229 7.160371 9 C py 258 -6.607826 10 C py 200 -5.949708 8 C py 316 5.592014 12 N py 133 5.354119 5 C pz 343 -5.144291 13 O s Vector 113 Occ=0.000000D+00 E= 3.451450D-01 MO Center= 6.6D-02, -4.7D-03, 1.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.185303 16 N s 169 7.443564 7 C s 133 6.416461 5 C pz 104 -4.485033 4 C pz 200 -4.087030 8 C py 201 -3.701361 8 C pz 314 3.597986 12 N s 102 -3.306973 4 C px 194 -3.322956 8 C s 286 3.302752 11 C px Vector 114 Occ=0.000000D+00 E= 3.533859D-01 MO Center= 8.5D-01, 5.4D-03, 7.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 8.531958 12 N s 430 6.355363 16 N s 132 -6.315055 5 C py 43 -6.054318 2 N s 488 -5.626271 18 O s 372 -5.115767 14 O s 431 -4.708167 16 N px 316 -4.157068 12 N py 286 -4.038171 11 C px 169 3.633799 7 C s Vector 115 Occ=0.000000D+00 E= 3.540095D-01 MO Center= 3.2D-01, -1.4D-01, 3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.040908 7 C s 133 12.709293 5 C pz 228 9.033462 9 C px 130 -7.577784 5 C s 316 -6.732365 12 N py 257 -5.846292 10 C px 102 5.653679 4 C px 200 5.556626 8 C py 43 4.980617 2 N s 431 4.998833 16 N px Vector 116 Occ=0.000000D+00 E= 3.563100D-01 MO Center= 1.3D-01, 5.5D-01, 4.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.022440 16 N s 169 8.601962 7 C s 314 6.892447 12 N s 43 6.321786 2 N s 257 -5.756874 10 C px 130 -5.636520 5 C s 228 4.848948 9 C px 259 -4.629759 10 C pz 229 4.354651 9 C py 133 3.937563 5 C pz Vector 117 Occ=0.000000D+00 E= 3.653257D-01 MO Center= -4.8D-01, 1.2D-01, 1.1D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.636358 16 N s 200 -8.006509 8 C py 229 6.081773 9 C py 169 5.880410 7 C s 171 5.790074 7 C py 104 -5.711129 4 C pz 43 -5.589554 2 N s 201 5.572470 8 C pz 258 -5.504296 10 C py 287 5.524285 11 C py Vector 118 Occ=0.000000D+00 E= 3.697582D-01 MO Center= -3.3D-01, -1.7D-01, 3.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.313483 5 C py 43 9.696687 2 N s 430 -9.344687 16 N s 431 7.985227 16 N px 257 -7.694199 10 C px 199 -7.505867 8 C px 169 -7.386093 7 C s 488 7.323067 18 O s 287 6.125616 11 C py 432 6.133573 16 N py Vector 119 Occ=0.000000D+00 E= 3.739719D-01 MO Center= 1.1D-01, -4.9D-01, -2.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.237685 2 N s 102 11.473505 4 C px 169 11.310544 7 C s 314 10.494020 12 N s 130 -10.069520 5 C s 103 8.174726 4 C py 72 -7.672713 3 O s 44 -7.359169 2 N px 256 -7.322055 10 C s 287 -6.974609 11 C py Vector 120 Occ=0.000000D+00 E= 3.759029D-01 MO Center= -5.1D-01, -1.6D-01, 5.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.922029 16 N s 132 -7.674413 5 C py 43 6.590609 2 N s 229 -6.120965 9 C py 44 5.567081 2 N px 14 -5.413820 1 O s 103 5.069710 4 C py 130 -4.220164 5 C s 45 -4.105356 2 N py 286 3.909705 11 C px Vector 121 Occ=0.000000D+00 E= 3.823031D-01 MO Center= 1.8D-01, 9.7D-02, -4.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.480530 7 C s 430 -3.902701 16 N s 172 3.807367 7 C pz 286 -3.693875 11 C px 516 -3.592659 20 H s 223 3.475091 9 C s 317 -3.346017 12 N pz 130 -3.050283 5 C s 259 2.911391 10 C pz 431 2.923604 16 N px Vector 122 Occ=0.000000D+00 E= 3.896367D-01 MO Center= 3.7D-01, -1.9D-01, 3.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.947128 16 N s 287 5.900727 11 C py 132 5.041660 5 C py 130 -4.906517 5 C s 169 4.834306 7 C s 229 4.528422 9 C py 314 4.529345 12 N s 104 4.343733 4 C pz 537 4.287579 22 H s 288 -4.249069 11 C pz Vector 123 Occ=0.000000D+00 E= 3.931311D-01 MO Center= -8.0D-01, -3.0D-01, -3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.348262 7 C s 131 -7.015039 5 C px 132 -5.417703 5 C py 149 -5.090581 6 H s 133 4.908619 5 C pz 200 4.864443 8 C py 148 -3.428433 6 H s 165 2.814372 7 C s 43 -2.605442 2 N s 257 -2.591343 10 C px Vector 124 Occ=0.000000D+00 E= 3.999928D-01 MO Center= 2.3D-01, -1.0D-01, 3.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.847138 7 C s 130 -6.704126 5 C s 287 5.164468 11 C py 131 4.886664 5 C px 133 4.801438 5 C pz 537 4.183920 22 H s 285 -4.107773 11 C s 257 4.026628 10 C px 230 -3.548561 9 C pz 149 3.122113 6 H s Vector 125 Occ=0.000000D+00 E= 4.069036D-01 MO Center= -1.9D-01, 5.4D-01, 2.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 9.836234 5 C py 43 7.123645 2 N s 229 6.780865 9 C py 287 6.571971 11 C py 316 6.032185 12 N py 103 -5.508085 4 C py 169 5.144651 7 C s 200 -5.050532 8 C py 258 -4.526207 10 C py 343 -4.153662 13 O s Vector 126 Occ=0.000000D+00 E= 4.084828D-01 MO Center= 3.7D-01, 4.2D-01, 1.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.496012 7 C s 130 -10.154301 5 C s 133 9.668208 5 C pz 229 -8.224599 9 C py 200 6.896375 8 C py 259 -6.601614 10 C pz 230 5.255107 9 C pz 316 -5.010484 12 N py 44 -4.910262 2 N px 102 4.835258 4 C px Vector 127 Occ=0.000000D+00 E= 4.102437D-01 MO Center= -3.0D-01, 3.7D-01, -1.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 5.887502 5 C px 102 -4.329068 4 C px 171 -4.249961 7 C py 44 3.991340 2 N px 286 3.903536 11 C px 14 -3.812481 1 O s 488 -3.765397 18 O s 72 3.659784 3 O s 169 -3.404103 7 C s 431 -3.267411 16 N px Vector 128 Occ=0.000000D+00 E= 4.128717D-01 MO Center= 3.5D-02, -1.1D-01, -3.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.350246 7 C s 286 8.976224 11 C px 199 7.102743 8 C px 104 6.093310 4 C pz 431 -5.151642 16 N px 130 -4.839961 5 C s 102 -4.700476 4 C px 537 -4.474338 22 H s 401 -4.031495 15 O s 200 -3.765209 8 C py Vector 129 Occ=0.000000D+00 E= 4.170100D-01 MO Center= 7.9D-02, 6.2D-01, 3.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 11.176004 5 C px 286 10.928571 11 C px 102 -9.663233 4 C px 199 -9.440658 8 C px 257 -8.733461 10 C px 169 8.394260 7 C s 228 8.001883 9 C px 316 6.419553 12 N py 44 6.360551 2 N px 72 5.777081 3 O s Vector 130 Occ=0.000000D+00 E= 4.209665D-01 MO Center= -4.8D-01, -1.6D-01, -1.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.748951 7 C s 130 -11.391782 5 C s 430 7.261595 16 N s 172 6.635235 7 C pz 131 5.987107 5 C px 101 -5.125141 4 C s 259 -5.000021 10 C pz 256 -4.818403 10 C s 198 -4.774439 8 C s 286 4.626025 11 C px Vector 131 Occ=0.000000D+00 E= 4.318071D-01 MO Center= -2.9D-01, 1.1D+00, 2.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 12.526441 8 C px 228 -10.220916 9 C px 133 10.027966 5 C pz 257 9.236199 10 C px 201 -9.105679 8 C pz 102 8.297449 4 C px 286 -7.107470 11 C px 431 -6.725109 16 N px 230 5.570243 9 C pz 131 -5.091155 5 C px Vector 132 Occ=0.000000D+00 E= 4.336261D-01 MO Center= -2.8D-01, 3.3D-01, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.906412 7 C s 316 -6.314511 12 N py 433 5.756750 16 N pz 43 5.454365 2 N s 130 -5.245010 5 C s 229 -4.530486 9 C py 102 4.450735 4 C px 258 4.392623 10 C py 517 -4.358215 20 H s 132 3.894631 5 C py Vector 133 Occ=0.000000D+00 E= 4.362174D-01 MO Center= 9.9D-01, 1.1D-02, 4.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 9.648119 8 C py 316 -9.402934 12 N py 430 -7.856946 16 N s 132 -7.225081 5 C py 44 6.554536 2 N px 258 6.327065 10 C py 103 5.503741 4 C py 343 5.430009 13 O s 229 -5.387172 9 C py 432 -5.387089 16 N py Vector 134 Occ=0.000000D+00 E= 4.373094D-01 MO Center= -4.9D-01, -2.6D-01, -1.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 12.768332 8 C py 132 -10.429751 5 C py 432 -9.336181 16 N py 104 8.600092 4 C pz 103 8.102854 4 C py 169 7.569519 7 C s 130 -6.674847 5 C s 102 6.027823 4 C px 288 -5.166939 11 C pz 228 5.053095 9 C px Vector 135 Occ=0.000000D+00 E= 4.401299D-01 MO Center= 3.3D-01, -1.9D-01, -1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.919161 7 C s 102 11.386629 4 C px 199 10.907628 8 C px 130 -10.674954 5 C s 259 9.851990 10 C pz 230 -9.488938 9 C pz 201 9.030164 8 C pz 257 8.478055 10 C px 44 -8.075237 2 N px 430 7.366259 16 N s Vector 136 Occ=0.000000D+00 E= 4.421929D-01 MO Center= -5.3D-01, 1.0D+00, 1.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 9.250672 10 C px 546 8.906109 23 H s 286 -8.340545 11 C px 229 7.886300 9 C py 199 6.883716 8 C px 102 6.831206 4 C px 401 -6.616533 15 O s 228 -6.513618 9 C px 200 -5.375473 8 C py 131 -5.275147 5 C px Vector 137 Occ=0.000000D+00 E= 4.473130D-01 MO Center= 2.5D-01, -2.5D-01, 2.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.274990 10 C px 287 -7.981975 11 C py 103 7.319217 4 C py 315 -5.899901 12 N px 169 -5.271597 7 C s 200 -4.820356 8 C py 401 4.811715 15 O s 314 4.640258 12 N s 228 -4.401735 9 C px 104 4.192012 4 C pz Vector 138 Occ=0.000000D+00 E= 4.502909D-01 MO Center= 5.6D-01, -1.5D-01, 5.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.643571 7 C s 130 -10.366225 5 C s 286 9.444782 11 C px 103 -8.735914 4 C py 133 8.560791 5 C pz 132 8.244145 5 C py 287 8.186624 11 C py 316 7.888101 12 N py 43 7.432934 2 N s 314 -6.842580 12 N s Vector 139 Occ=0.000000D+00 E= 4.584128D-01 MO Center= 2.6D-02, -7.0D-01, 5.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 10.011965 5 C py 169 -10.027352 7 C s 287 8.275903 11 C py 45 8.175914 2 N py 103 -7.952262 4 C py 229 7.718090 9 C py 258 -7.148543 10 C py 14 6.524741 1 O s 257 6.231389 10 C px 315 -6.188654 12 N px Vector 140 Occ=0.000000D+00 E= 4.608878D-01 MO Center= 2.5D-01, -5.0D-01, 4.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 258 7.497617 10 C py 401 -6.189082 15 O s 316 -5.958153 12 N py 45 5.160122 2 N py 169 -5.029590 7 C s 228 4.793507 9 C px 431 4.679542 16 N px 229 -4.615789 9 C py 343 4.034270 13 O s 287 -3.970290 11 C py Vector 141 Occ=0.000000D+00 E= 4.649701D-01 MO Center= -6.9D-02, 8.4D-02, 2.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 15.122172 5 C py 200 -7.117988 8 C py 286 -7.151079 11 C px 316 -7.090033 12 N py 44 -6.488454 2 N px 104 6.300342 4 C pz 432 6.135923 16 N py 430 -6.010934 16 N s 46 -5.693293 2 N pz 343 5.495516 13 O s Vector 142 Occ=0.000000D+00 E= 4.727052D-01 MO Center= 4.7D-01, -2.1D-01, 1.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 9.245557 15 O s 257 -9.185626 10 C px 44 8.375416 2 N px 169 7.773458 7 C s 546 -7.458398 23 H s 315 7.289340 12 N px 97 -7.074078 4 C s 102 -6.767178 4 C px 228 6.734207 9 C px 286 6.084311 11 C px Vector 143 Occ=0.000000D+00 E= 4.766811D-01 MO Center= -1.6D-01, -4.7D-01, -2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.349903 7 C s 43 10.890004 2 N s 130 -10.395284 5 C s 430 10.078163 16 N s 133 7.910810 5 C pz 14 -7.222235 1 O s 228 6.867072 9 C px 252 -6.519139 10 C s 45 -6.162407 2 N py 287 5.705589 11 C py Vector 144 Occ=0.000000D+00 E= 4.860296D-01 MO Center= -1.3D-02, 1.1D+00, 1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 10.333172 8 C px 200 -10.131950 8 C py 432 8.808602 16 N py 194 8.593007 8 C s 430 8.042624 16 N s 431 -7.107321 16 N px 169 6.857638 7 C s 228 -6.515731 9 C px 133 5.310383 5 C pz 546 -5.278096 23 H s Vector 145 Occ=0.000000D+00 E= 4.960518D-01 MO Center= 6.4D-01, 1.3D-01, 1.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 11.587719 11 C px 102 -10.238981 4 C px 229 8.722217 9 C py 258 -8.602306 10 C py 257 -8.341248 10 C px 316 8.261495 12 N py 132 8.100753 5 C py 200 -7.932037 8 C py 287 7.459802 11 C py 72 6.798382 3 O s Vector 146 Occ=0.000000D+00 E= 5.011216D-01 MO Center= 1.9D-01, 4.3D-02, 1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.704939 7 C s 314 13.781825 12 N s 130 -11.242389 5 C s 43 9.309711 2 N s 133 8.392747 5 C pz 228 7.839119 9 C px 372 -7.623056 14 O s 257 -7.080544 10 C px 343 -5.985314 13 O s 459 -5.358950 17 O s Vector 147 Occ=0.000000D+00 E= 5.061633D-01 MO Center= 2.0D-01, -7.8D-01, -1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 25.189161 2 N s 314 15.202756 12 N s 257 -12.685148 10 C px 132 9.237502 5 C py 72 -8.888696 3 O s 229 8.329898 9 C py 343 -8.100503 13 O s 287 8.056819 11 C py 315 7.956523 12 N px 258 -7.093368 10 C py Vector 148 Occ=0.000000D+00 E= 5.156010D-01 MO Center= 3.7D-01, 3.3D-02, 4.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 24.170859 12 N s 169 20.524522 7 C s 43 -13.724142 2 N s 430 -13.100466 16 N s 133 11.066797 5 C pz 257 -10.462853 10 C px 130 -9.685947 5 C s 200 9.650171 8 C py 372 -9.023108 14 O s 343 -7.696563 13 O s Vector 149 Occ=0.000000D+00 E= 5.294290D-01 MO Center= -6.7D-01, 5.8D-01, 1.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.055528 7 C s 430 16.157754 16 N s 199 14.022776 8 C px 200 -14.005300 8 C py 257 10.138229 10 C px 432 9.545940 16 N py 133 8.742658 5 C pz 431 -8.222306 16 N px 130 -6.646779 5 C s 228 -6.463353 9 C px Vector 150 Occ=0.000000D+00 E= 5.313348D-01 MO Center= 1.7D-01, -1.1D+00, -1.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.658605 3 O s 43 -7.588679 2 N s 287 7.598168 11 C py 131 -6.566689 5 C px 314 -5.749417 12 N s 44 5.646901 2 N px 343 5.655412 13 O s 488 5.579164 18 O s 316 -5.274049 12 N py 228 5.112018 9 C px Vector 151 Occ=0.000000D+00 E= 5.381716D-01 MO Center= -4.1D-01, 7.3D-01, 6.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -15.366094 16 N s 43 14.891527 2 N s 132 9.042328 5 C py 488 7.829585 18 O s 14 -7.630656 1 O s 459 6.653424 17 O s 169 5.794067 7 C s 126 -5.719309 5 C s 97 3.905257 4 C s 402 3.572695 15 O px Vector 152 Occ=0.000000D+00 E= 5.486419D-01 MO Center= -1.1D-01, -1.7D-01, 5.0D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 23.853150 2 N s 314 -17.760455 12 N s 430 -17.230517 16 N s 169 16.649803 7 C s 257 13.422368 10 C px 103 13.065108 4 C py 372 12.292689 14 O s 102 11.947189 4 C px 401 11.086757 15 O s 14 -10.363095 1 O s Vector 153 Occ=0.000000D+00 E= 5.635837D-01 MO Center= 7.1D-01, 2.6D-01, 3.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 22.148882 12 N s 169 -14.953150 7 C s 257 -13.337065 10 C px 430 -12.725513 16 N s 343 -12.249610 13 O s 126 12.165911 5 C s 199 -8.782429 8 C px 133 -8.150108 5 C pz 102 -7.778363 4 C px 252 -7.451767 10 C s Vector 154 Occ=0.000000D+00 E= 5.705595D-01 MO Center= -6.3D-01, 4.1D-01, -6.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 22.850657 16 N s 488 -17.125628 18 O s 314 12.977969 12 N s 200 -10.724465 8 C py 281 -10.453679 11 C s 169 -10.019910 7 C s 43 -9.902843 2 N s 229 8.693658 9 C py 258 -7.810288 10 C py 257 -7.291507 10 C px Vector 155 Occ=0.000000D+00 E= 5.784217D-01 MO Center= -6.6D-01, -8.8D-01, -8.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 32.823955 2 N s 72 -17.282542 3 O s 103 14.500879 4 C py 102 12.030638 4 C px 44 -9.063790 2 N px 281 -7.723400 11 C s 130 -7.320271 5 C s 169 6.687338 7 C s 459 -6.457177 17 O s 287 -6.314233 11 C py Vector 156 Occ=0.000000D+00 E= 5.826791D-01 MO Center= 3.7D-03, 3.6D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 25.418557 16 N s 199 13.810898 8 C px 200 -12.820118 8 C py 488 -11.742178 18 O s 169 11.583002 7 C s 257 8.999639 10 C px 431 -7.845959 16 N px 223 -7.584246 9 C s 130 -7.513349 5 C s 281 6.613575 11 C s Vector 157 Occ=0.000000D+00 E= 5.902588D-01 MO Center= 3.8D-01, -1.4D-01, -9.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 26.677397 16 N s 459 -12.721139 17 O s 169 12.203181 7 C s 372 -12.183887 14 O s 343 10.903354 13 O s 200 -10.794365 8 C py 14 -10.365120 1 O s 316 -10.236441 12 N py 72 9.913481 3 O s 199 9.589009 8 C px Vector 158 Occ=0.000000D+00 E= 5.984740D-01 MO Center= -7.8D-01, 9.4D-02, -6.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.149937 7 C s 459 -20.908709 17 O s 133 15.629166 5 C pz 14 -12.612517 1 O s 431 12.391571 16 N px 430 11.994369 16 N s 488 11.043961 18 O s 432 10.506292 16 N py 257 -9.786972 10 C px 72 9.604114 3 O s Vector 159 Occ=0.000000D+00 E= 6.032091D-01 MO Center= -5.3D-01, -2.6D-01, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -9.493139 18 O s 430 9.321243 16 N s 72 -8.217827 3 O s 314 7.852190 12 N s 343 -6.421200 13 O s 126 -5.720325 5 C s 43 5.584426 2 N s 194 -5.585030 8 C s 223 -5.365425 9 C s 431 -4.735050 16 N px Vector 160 Occ=0.000000D+00 E= 6.070192D-01 MO Center= 2.3D-01, -1.9D-01, -1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.950173 7 C s 430 18.284049 16 N s 126 14.737983 5 C s 43 12.713105 2 N s 314 -12.276995 12 N s 130 -12.079946 5 C s 343 11.558171 13 O s 257 10.367658 10 C px 199 8.924524 8 C px 133 8.334210 5 C pz Vector 161 Occ=0.000000D+00 E= 6.161338D-01 MO Center= -3.3D-01, -3.3D-01, -8.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 14.255439 12 N py 343 -14.321376 13 O s 286 13.009803 11 C px 44 12.919307 2 N px 132 -11.133099 5 C py 72 10.885524 3 O s 430 10.719163 16 N s 169 10.181576 7 C s 372 9.870238 14 O s 14 -9.754062 1 O s Vector 162 Occ=0.000000D+00 E= 6.207743D-01 MO Center= 6.0D-01, 1.2D-01, 3.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 -18.980851 17 O s 316 18.434454 12 N py 372 18.296223 14 O s 343 -15.068021 13 O s 430 14.065571 16 N s 132 11.882343 5 C py 200 -11.751631 8 C py 258 -10.838969 10 C py 103 -10.290766 4 C py 14 10.205194 1 O s Vector 163 Occ=0.000000D+00 E= 6.391580D-01 MO Center= -4.4D-01, -1.0D+00, -4.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 19.421447 1 O s 44 -17.376592 2 N px 72 -17.017585 3 O s 45 8.542672 2 N py 132 8.083634 5 C py 430 -7.776334 16 N s 286 -7.419804 11 C px 46 -7.047650 2 N pz 316 -6.326417 12 N py 223 -6.231055 9 C s Vector 164 Occ=0.000000D+00 E= 6.403960D-01 MO Center= -1.8D-01, -2.8D-01, -3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.721614 7 C s 72 -8.474794 3 O s 257 6.887398 10 C px 43 6.488811 2 N s 488 -6.201062 18 O s 14 6.054699 1 O s 126 -6.043801 5 C s 430 5.875289 16 N s 44 -5.644192 2 N px 199 5.531780 8 C px Vector 165 Occ=0.000000D+00 E= 6.458377D-01 MO Center= 1.4D-01, 4.3D-01, -1.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -18.434543 18 O s 459 17.210956 17 O s 372 14.473198 14 O s 431 -13.823237 16 N px 316 12.286214 12 N py 343 -10.631382 13 O s 228 -10.000519 9 C px 432 -9.617004 16 N py 132 -8.272731 5 C py 433 -8.292764 16 N pz Vector 166 Occ=0.000000D+00 E= 6.564362D-01 MO Center= -3.5D-03, -5.5D-01, -3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.357023 7 C s 72 -11.165291 3 O s 133 10.898702 5 C pz 102 9.967481 4 C px 44 -9.705733 2 N px 43 9.124294 2 N s 130 -8.634338 5 C s 316 -8.020089 12 N py 131 -7.168627 5 C px 14 7.093825 1 O s Vector 167 Occ=0.000000D+00 E= 6.642557D-01 MO Center= -9.5D-01, -6.1D-02, -1.3D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.497939 7 C s 459 11.568242 17 O s 430 -8.281245 16 N s 431 -8.247262 16 N px 194 7.473577 8 C s 488 -7.466086 18 O s 200 6.982308 8 C py 165 6.886407 7 C s 252 -6.436500 10 C s 432 -5.247970 16 N py Vector 168 Occ=0.000000D+00 E= 6.657339D-01 MO Center= -1.0D+00, -4.3D-01, -5.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.806163 2 N s 97 -13.956977 4 C s 14 -10.665263 1 O s 103 8.322445 4 C py 488 -6.627131 18 O s 44 6.066028 2 N px 132 -5.243166 5 C py 314 -5.250109 12 N s 431 -5.006985 16 N px 93 4.524594 4 C s Vector 169 Occ=0.000000D+00 E= 6.749768D-01 MO Center= -7.5D-01, 5.1D-01, -1.3D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 9.652611 7 C s 169 9.372419 7 C s 223 -9.308434 9 C s 194 7.696932 8 C s 133 7.273226 5 C pz 459 7.180516 17 O s 431 -6.402785 16 N px 488 -5.915166 18 O s 130 -5.462309 5 C s 14 4.942922 1 O s Vector 170 Occ=0.000000D+00 E= 6.772400D-01 MO Center= -5.7D-01, -3.1D-01, -1.2D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.500549 7 C s 133 8.725409 5 C pz 130 -8.114857 5 C s 430 6.574494 16 N s 165 6.010355 7 C s 199 5.838128 8 C px 44 -5.023342 2 N px 102 4.569714 4 C px 72 -4.490040 3 O s 132 4.333699 5 C py Vector 171 Occ=0.000000D+00 E= 6.865275D-01 MO Center= 3.1D-01, 5.0D-01, -2.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 9.222002 10 C s 194 -8.034100 8 C s 314 -7.117902 12 N s 431 5.580226 16 N px 131 -4.306413 5 C px 430 4.125901 16 N s 126 4.055372 5 C s 229 -3.767103 9 C py 72 -3.649742 3 O s 315 3.372354 12 N px Vector 172 Occ=0.000000D+00 E= 6.900079D-01 MO Center= -4.2D-01, 1.7D-01, -4.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.917079 16 N s 316 11.457903 12 N py 488 -10.575727 18 O s 286 9.884728 11 C px 343 -9.768716 13 O s 44 8.880101 2 N px 199 8.706544 8 C px 169 8.625893 7 C s 72 8.217439 3 O s 14 -7.542470 1 O s Vector 173 Occ=0.000000D+00 E= 6.946453D-01 MO Center= -4.1D-01, 7.7D-01, -6.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.817487 7 C s 72 -9.518288 3 O s 130 -9.525901 5 C s 102 9.177751 4 C px 44 -8.862066 2 N px 431 -8.126008 16 N px 199 7.894924 8 C px 314 7.731764 12 N s 430 7.723268 16 N s 488 -7.498049 18 O s Vector 174 Occ=0.000000D+00 E= 7.086125D-01 MO Center= 4.0D-02, 3.8D-01, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.964992 5 C s 314 5.946636 12 N s 43 -5.479885 2 N s 432 5.032511 16 N py 165 -4.792698 7 C s 252 -4.775907 10 C s 194 4.630063 8 C s 343 -4.484978 13 O s 229 4.354357 9 C py 459 -3.575795 17 O s Vector 175 Occ=0.000000D+00 E= 7.193523D-01 MO Center= -1.3D-01, 8.7D-02, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -10.190428 12 N s 257 9.502163 10 C px 252 9.354965 10 C s 194 8.071392 8 C s 132 7.229869 5 C py 199 7.033368 8 C px 126 -6.850645 5 C s 169 6.518174 7 C s 223 -6.309416 9 C s 228 -6.328209 9 C px Vector 176 Occ=0.000000D+00 E= 7.290485D-01 MO Center= -2.0D-01, -1.6D-01, -5.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.947696 7 C s 126 -13.657312 5 C s 130 -11.826649 5 C s 165 11.413978 7 C s 97 9.065092 4 C s 133 8.719692 5 C pz 102 7.521207 4 C px 316 -5.762222 12 N py 172 5.655438 7 C pz 430 5.366185 16 N s Vector 177 Occ=0.000000D+00 E= 7.329907D-01 MO Center= 2.6D-01, 1.5D-01, 1.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.989886 12 N s 546 7.351909 23 H s 252 -7.070777 10 C s 372 -4.586273 14 O s 401 -4.514734 15 O s 126 4.383128 5 C s 44 -4.090162 2 N px 459 -4.078002 17 O s 343 -3.791471 13 O s 281 3.661222 11 C s Vector 178 Occ=0.000000D+00 E= 7.389993D-01 MO Center= -3.0D-01, -8.2D-02, -7.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 27.335766 7 C s 130 -11.726954 5 C s 43 9.557621 2 N s 133 9.310956 5 C pz 165 7.618529 7 C s 430 7.199203 16 N s 172 6.551290 7 C pz 198 -6.238396 8 C s 459 -5.926274 17 O s 256 -5.353098 10 C s Vector 179 Occ=0.000000D+00 E= 7.476680D-01 MO Center= -2.1D-01, 2.2D-01, 2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.429308 5 C s 252 11.420723 10 C s 281 -8.763609 11 C s 131 -8.443874 5 C px 546 -8.122046 23 H s 194 -6.097563 8 C s 314 -5.811165 12 N s 287 5.622345 11 C py 343 5.503123 13 O s 430 5.054170 16 N s Vector 180 Occ=0.000000D+00 E= 7.586232D-01 MO Center= -7.0D-02, 7.4D-01, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 11.999700 23 H s 200 10.158560 8 C py 401 -9.736135 15 O s 223 8.496755 9 C s 169 6.577303 7 C s 316 -5.458174 12 N py 130 -5.163311 5 C s 132 -5.077843 5 C py 133 4.935054 5 C pz 194 4.904385 8 C s Vector 181 Occ=0.000000D+00 E= 7.700597D-01 MO Center= -1.2D+00, -1.3D-01, -1.7D+00, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 27.217507 7 C s 165 11.125663 7 C s 130 -9.654776 5 C s 131 8.548334 5 C px 286 6.795435 11 C px 516 -5.667335 20 H s 506 -5.318514 19 H s 257 -4.937326 10 C px 172 4.906621 7 C pz 526 -4.647594 21 H s Vector 182 Occ=0.000000D+00 E= 7.795030D-01 MO Center= 6.8D-02, -7.3D-01, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.781029 7 C s 130 -13.112511 5 C s 43 12.004564 2 N s 430 9.704366 16 N s 133 9.296127 5 C pz 287 -8.495158 11 C py 546 -7.926638 23 H s 102 6.854637 4 C px 536 -6.882815 22 H s 199 6.363007 8 C px Vector 183 Occ=0.000000D+00 E= 8.015750D-01 MO Center= 7.0D-02, -3.2D-01, 2.5D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.282384 9 C s 169 7.797668 7 C s 401 -6.727602 15 O s 131 -6.148671 5 C px 281 5.608097 11 C s 252 -5.266475 10 C s 126 4.139606 5 C s 133 3.982840 5 C pz 148 -3.857005 6 H s 165 3.800100 7 C s Vector 184 Occ=0.000000D+00 E= 8.077720D-01 MO Center= 2.9D-01, -2.1D-01, 1.8D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.556855 7 C s 130 -15.904461 5 C s 43 12.886599 2 N s 102 11.073281 4 C px 133 10.991923 5 C pz 199 8.615655 8 C px 72 -6.998415 3 O s 430 6.097620 16 N s 198 -5.955618 8 C s 281 -5.824071 11 C s Vector 185 Occ=0.000000D+00 E= 8.106685D-01 MO Center= -1.5D-01, -4.3D-01, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.865291 4 C s 43 -14.372754 2 N s 430 13.855711 16 N s 252 -11.478335 10 C s 194 -9.870690 8 C s 223 9.588803 9 C s 314 9.410852 12 N s 488 -6.638446 18 O s 401 -6.558967 15 O s 546 6.238809 23 H s Vector 186 Occ=0.000000D+00 E= 8.278664D-01 MO Center= -2.6D-01, 4.8D-03, -1.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.301142 16 N s 169 13.690512 7 C s 165 10.779761 7 C s 194 -9.769532 8 C s 130 -8.613692 5 C s 199 6.989801 8 C px 102 6.154750 4 C px 223 5.259186 9 C s 133 4.907139 5 C pz 129 4.735184 5 C pz Vector 187 Occ=0.000000D+00 E= 8.364699D-01 MO Center= 4.9D-01, 2.6D-01, 6.5D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.865573 9 C s 310 -7.914858 12 N s 430 -6.461064 16 N s 195 -6.423796 8 C px 97 -5.970671 4 C s 169 -5.670025 7 C s 194 -5.630606 8 C s 224 -5.255309 9 C px 229 5.165169 9 C py 130 4.820150 5 C s Vector 188 Occ=0.000000D+00 E= 8.479074D-01 MO Center= 3.1D-01, -6.5D-01, 5.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 17.856982 10 C s 43 -11.781187 2 N s 130 10.854773 5 C s 169 -10.118012 7 C s 314 -9.889913 12 N s 223 -7.693315 9 C s 281 -6.722996 11 C s 97 6.400178 4 C s 546 5.700917 23 H s 133 -5.354525 5 C pz Vector 189 Occ=0.000000D+00 E= 8.486135D-01 MO Center= 4.0D-01, 2.6D-01, 2.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 9.933966 7 C s 169 8.357689 7 C s 430 6.685036 16 N s 130 -6.053094 5 C s 314 -5.973601 12 N s 199 5.224080 8 C px 43 5.168794 2 N s 194 -5.169416 8 C s 546 5.136128 23 H s 126 -4.642496 5 C s Vector 190 Occ=0.000000D+00 E= 8.696503D-01 MO Center= 7.0D-01, -5.8D-02, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.253365 9 C s 194 -8.375753 8 C s 97 7.048498 4 C s 39 -5.935579 2 N s 310 5.796096 12 N s 281 -5.151970 11 C s 488 -4.991958 18 O s 195 -4.098181 8 C px 430 4.055345 16 N s 314 -3.825493 12 N s Vector 191 Occ=0.000000D+00 E= 8.704461D-01 MO Center= -3.0D-02, 5.1D-01, 1.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 8.921460 23 H s 194 -7.759379 8 C s 401 -6.725330 15 O s 430 6.343036 16 N s 169 4.804066 7 C s 165 4.654582 7 C s 130 -4.277540 5 C s 314 4.100365 12 N s 39 -3.449285 2 N s 432 -3.354011 16 N py Vector 192 Occ=0.000000D+00 E= 8.831885D-01 MO Center= -3.7D-01, -3.8D-01, -2.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.619915 4 C s 126 -11.125714 5 C s 169 10.390146 7 C s 165 9.112657 7 C s 223 -8.921478 9 C s 194 7.261594 8 C s 43 -6.404878 2 N s 133 6.371133 5 C pz 282 4.587968 11 C px 254 4.027316 10 C py Vector 193 Occ=0.000000D+00 E= 8.868988D-01 MO Center= -7.4D-01, 4.3D-01, -4.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 9.924863 7 C s 426 -8.799119 16 N s 130 -7.534773 5 C s 43 7.330673 2 N s 126 -6.620455 5 C s 252 6.640320 10 C s 169 5.764944 7 C s 223 -5.336708 9 C s 430 5.225943 16 N s 194 4.892324 8 C s Vector 194 Occ=0.000000D+00 E= 8.938918D-01 MO Center= 4.2D-02, -3.4D-01, 2.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.844825 11 C s 546 7.548360 23 H s 98 -7.422042 4 C px 128 6.194749 5 C py 195 5.951462 8 C px 430 5.803848 16 N s 401 -5.589881 15 O s 39 -5.263686 2 N s 282 -5.216008 11 C px 223 -5.111464 9 C s Vector 195 Occ=0.000000D+00 E= 9.059951D-01 MO Center= -3.4D-01, 1.2D-01, -1.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.297521 11 C s 97 -9.267694 4 C s 254 5.501587 10 C py 165 -5.219283 7 C s 426 -4.252158 16 N s 45 3.994559 2 N py 224 -3.936313 9 C px 225 3.795885 9 C py 132 3.765830 5 C py 195 -3.712496 8 C px Vector 196 Occ=0.000000D+00 E= 9.118965D-01 MO Center= 2.9D-01, 4.3D-01, 2.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -6.784261 11 C s 224 6.354778 9 C px 254 -5.897230 10 C py 257 -5.924236 10 C px 252 5.043054 10 C s 546 -5.014641 23 H s 199 -4.947906 8 C px 228 4.535722 9 C px 283 -4.315088 11 C py 195 4.233850 8 C px Vector 197 Occ=0.000000D+00 E= 9.206800D-01 MO Center= 1.3D-01, -1.4D-01, -2.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 22.149455 11 C s 252 -14.268767 10 C s 97 -10.829618 4 C s 98 -8.181107 4 C px 401 7.141586 15 O s 546 -7.096455 23 H s 430 -6.654878 16 N s 43 -6.273518 2 N s 165 5.082312 7 C s 169 -4.819579 7 C s Vector 198 Occ=0.000000D+00 E= 9.332313D-01 MO Center= -5.2D-01, 5.4D-01, -5.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.830665 7 C s 194 -10.423082 8 C s 169 -9.246878 7 C s 223 8.566929 9 C s 401 -6.630186 15 O s 546 6.037250 23 H s 459 -5.239150 17 O s 129 4.431915 5 C pz 130 4.421496 5 C s 97 -4.341992 4 C s Vector 199 Occ=0.000000D+00 E= 9.587841D-01 MO Center= 5.7D-03, -1.9D-01, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.672382 16 N s 39 5.808639 2 N s 401 -5.201562 15 O s 225 5.004637 9 C py 252 4.799211 10 C s 43 4.364021 2 N s 430 4.349614 16 N s 196 -3.720802 8 C py 253 -3.573473 10 C px 194 -3.467462 8 C s Vector 200 Occ=0.000000D+00 E= 9.674338D-01 MO Center= -6.2D-02, -4.1D-01, -3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.902982 7 C s 133 9.112370 5 C pz 39 7.212242 2 N s 130 -6.157876 5 C s 310 5.078853 12 N s 199 4.969672 8 C px 281 -4.962249 11 C s 43 4.654256 2 N s 401 -4.665363 15 O s 99 4.567324 4 C py Vector 201 Occ=0.000000D+00 E= 9.851655D-01 MO Center= 1.1D+00, -2.3D-01, 3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.102314 7 C s 133 3.978000 5 C pz 223 -3.703389 9 C s 316 -3.316507 12 N py 259 3.298828 10 C pz 102 3.264148 4 C px 281 -2.918776 11 C s 317 -2.808528 12 N pz 103 2.736751 4 C py 287 -2.456229 11 C py Vector 202 Occ=0.000000D+00 E= 9.901321D-01 MO Center= -8.7D-01, 2.4D-02, -7.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 3.676979 5 C py 310 3.471748 12 N s 200 -3.358756 8 C py 252 -3.185582 10 C s 196 2.689869 8 C py 401 2.636868 15 O s 281 -2.477687 11 C s 430 -2.486255 16 N s 103 -2.356103 4 C py 201 2.198037 8 C pz Vector 203 Occ=0.000000D+00 E= 9.978766D-01 MO Center= -7.5D-01, -9.6D-02, -3.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.427957 12 N s 252 -4.570833 10 C s 201 -4.457551 8 C pz 104 4.294783 4 C pz 200 4.029197 8 C py 257 -3.704429 10 C px 254 -3.610579 10 C py 102 -3.180592 4 C px 433 3.111297 16 N pz 44 2.986847 2 N px Vector 204 Occ=0.000000D+00 E= 1.012892D+00 MO Center= -2.5D-01, 1.1D-01, -4.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.754667 10 C s 310 -5.591367 12 N s 97 5.304674 4 C s 401 -5.324995 15 O s 225 5.291822 9 C py 430 4.505521 16 N s 281 -4.284811 11 C s 223 4.118057 9 C s 39 -3.688374 2 N s 196 -3.538385 8 C py Vector 205 Occ=0.000000D+00 E= 1.021770D+00 MO Center= -1.4D-01, -2.6D-01, -4.3D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.368305 8 C s 426 -6.883683 16 N s 43 6.512046 2 N s 314 -5.970069 12 N s 281 5.748406 11 C s 310 -4.908567 12 N s 98 -4.484378 4 C px 126 -4.392420 5 C s 132 4.218509 5 C py 253 4.174216 10 C px Vector 206 Occ=0.000000D+00 E= 1.034933D+00 MO Center= 5.1D-01, -3.4D-03, 2.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.897946 9 C s 126 -8.366646 5 C s 252 -7.185796 10 C s 254 -7.093787 10 C py 224 3.981155 9 C px 282 -3.887679 11 C px 431 3.673025 16 N px 228 3.385137 9 C px 430 -3.220042 16 N s 194 3.202935 8 C s Vector 207 Occ=0.000000D+00 E= 1.048367D+00 MO Center= 1.6D+00, 1.7D-01, 4.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.626505 5 C s 310 -8.365516 12 N s 314 8.001574 12 N s 254 -5.888811 10 C py 225 -5.231393 9 C py 253 4.901742 10 C px 311 4.646544 12 N px 165 -4.510675 7 C s 196 4.412864 8 C py 372 -4.360126 14 O s Vector 208 Occ=0.000000D+00 E= 1.050849D+00 MO Center= -1.0D+00, -8.5D-01, -6.5D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.952476 5 C s 43 10.366637 2 N s 39 -6.934866 2 N s 223 -5.437562 9 C s 99 -5.062599 4 C py 430 -4.764167 16 N s 14 -4.434908 1 O s 195 4.282117 8 C px 97 4.027038 4 C s 41 -3.667444 2 N py Vector 209 Occ=0.000000D+00 E= 1.057453D+00 MO Center= -2.0D-01, 4.9D-01, 2.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.630213 5 C s 252 -11.328155 10 C s 430 10.575195 16 N s 194 -7.539948 8 C s 225 -5.534502 9 C py 97 -5.500025 4 C s 459 -5.297971 17 O s 228 4.891153 9 C px 99 -4.587838 4 C py 223 4.576855 9 C s Vector 210 Occ=0.000000D+00 E= 1.069365D+00 MO Center= 1.7D-01, -1.0D-02, -9.7D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.740541 11 C s 126 -6.826067 5 C s 169 6.522876 7 C s 165 5.273876 7 C s 194 -5.151242 8 C s 254 5.096626 10 C py 224 -4.904007 9 C px 130 -4.645431 5 C s 43 4.372417 2 N s 97 4.304258 4 C s Vector 211 Occ=0.000000D+00 E= 1.082312D+00 MO Center= 4.6D-02, 2.4D-01, -7.8D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.133752 8 C s 426 -7.282263 16 N s 165 6.328147 7 C s 223 -6.154332 9 C s 169 6.005526 7 C s 126 -5.785662 5 C s 253 -4.854811 10 C px 252 4.362608 10 C s 430 4.203444 16 N s 97 4.039146 4 C s Vector 212 Occ=0.000000D+00 E= 1.106603D+00 MO Center= 2.8D-01, 1.0D+00, 9.4D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.132626 5 C s 194 12.645730 8 C s 224 10.937357 9 C px 426 -9.238834 16 N s 169 -8.090332 7 C s 196 7.412374 8 C py 165 -6.015185 7 C s 252 -5.912028 10 C s 254 -5.248412 10 C py 281 -5.089004 11 C s Vector 213 Occ=0.000000D+00 E= 1.118390D+00 MO Center= 1.7D-01, -1.3D-02, 8.6D-03, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.015650 11 C s 97 -7.280419 4 C s 252 -6.800057 10 C s 253 5.495456 10 C px 430 -5.241298 16 N s 39 5.123660 2 N s 310 -5.095481 12 N s 223 4.961102 9 C s 99 4.590062 4 C py 43 4.506488 2 N s Vector 214 Occ=0.000000D+00 E= 1.124217D+00 MO Center= 1.6D-01, 6.3D-02, 4.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.205779 5 C s 169 -8.031216 7 C s 43 -7.545887 2 N s 194 -7.489696 8 C s 99 -5.746638 4 C py 254 5.217097 10 C py 130 5.084838 5 C s 283 4.427635 11 C py 224 -4.215635 9 C px 225 3.581346 9 C py Vector 215 Occ=0.000000D+00 E= 1.143958D+00 MO Center= -4.3D-01, -4.5D-01, -3.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.039941 9 C s 252 -10.335739 10 C s 126 -9.748833 5 C s 281 8.924681 11 C s 97 -8.764678 4 C s 253 8.556124 10 C px 430 6.983331 16 N s 43 -5.582004 2 N s 132 -5.252015 5 C py 314 -5.085091 12 N s Vector 216 Occ=0.000000D+00 E= 1.151698D+00 MO Center= 2.8D-01, -4.7D-01, -1.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.164263 8 C s 97 8.361605 4 C s 43 7.098867 2 N s 281 -6.782270 11 C s 253 -5.510633 10 C px 223 -4.993487 9 C s 126 -4.259808 5 C s 282 4.148049 11 C px 310 3.853057 12 N s 169 3.812746 7 C s Vector 217 Occ=0.000000D+00 E= 1.160033D+00 MO Center= -3.6D-01, -3.0D-01, -3.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.402746 5 C s 252 -8.123724 10 C s 196 6.978250 8 C py 310 6.601372 12 N s 194 -5.023533 8 C s 97 -4.146099 4 C s 39 -4.098430 2 N s 281 4.016526 11 C s 132 3.759561 5 C py 129 3.646218 5 C pz Vector 218 Occ=0.000000D+00 E= 1.172828D+00 MO Center= 2.0D-01, 1.1D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.822692 5 C s 194 -5.454371 8 C s 426 -5.472668 16 N s 310 -5.159450 12 N s 169 4.896494 7 C s 224 -4.344723 9 C px 195 -4.062871 8 C px 132 -3.148622 5 C py 223 2.997735 9 C s 200 2.727512 8 C py Vector 219 Occ=0.000000D+00 E= 1.175437D+00 MO Center= 1.1D+00, -3.6D-02, 3.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 8.575286 10 C s 430 -5.236896 16 N s 343 -4.383753 13 O s 311 3.481548 12 N px 224 -2.891128 9 C px 372 -2.837082 14 O s 401 2.817523 15 O s 314 2.689491 12 N s 98 2.529182 4 C px 281 -2.430997 11 C s Vector 220 Occ=0.000000D+00 E= 1.185806D+00 MO Center= -4.0D-01, 1.8D-01, -5.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.707840 9 C s 252 -12.349398 10 C s 281 11.763062 11 C s 126 10.393134 5 C s 97 -9.867926 4 C s 165 8.888522 7 C s 253 8.161733 10 C px 225 -7.643961 9 C py 196 7.065957 8 C py 426 -6.711605 16 N s Vector 221 Occ=0.000000D+00 E= 1.187586D+00 MO Center= -5.3D-01, -8.8D-01, -3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.778440 16 N s 39 6.577725 2 N s 126 -6.532636 5 C s 127 -4.998525 5 C px 196 -4.367951 8 C py 195 4.337909 8 C px 14 -4.075017 1 O s 165 3.652082 7 C s 252 3.404968 10 C s 401 -2.988819 15 O s Vector 222 Occ=0.000000D+00 E= 1.191943D+00 MO Center= -4.8D-01, 1.5D+00, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.321246 5 C s 97 -8.023104 4 C s 459 6.341306 17 O s 426 -4.980203 16 N s 401 -4.922975 15 O s 281 4.883909 11 C s 99 -4.477269 4 C py 430 -4.141987 16 N s 229 3.270787 9 C py 252 -3.175345 10 C s Vector 223 Occ=0.000000D+00 E= 1.199734D+00 MO Center= 1.8D-01, -1.4D+00, -5.9D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.042141 5 C s 165 -4.817575 7 C s 169 -4.479710 7 C s 430 4.379902 16 N s 43 -3.773007 2 N s 343 -2.959324 13 O s 104 -2.888754 4 C pz 488 -2.747054 18 O s 194 2.689694 8 C s 228 -2.257776 9 C px Vector 224 Occ=0.000000D+00 E= 1.206339D+00 MO Center= 8.3D-02, -1.3D-01, -1.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -8.918651 11 C s 252 8.252785 10 C s 223 -6.703808 9 C s 126 -5.802944 5 C s 253 -5.503028 10 C px 194 5.412822 8 C s 283 -4.224099 11 C py 225 3.910224 9 C py 43 3.579625 2 N s 39 3.429716 2 N s Vector 225 Occ=0.000000D+00 E= 1.209147D+00 MO Center= 1.5D-01, -1.1D+00, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.134002 5 C s 223 -5.908816 9 C s 169 -5.810362 7 C s 165 -5.660688 7 C s 97 -5.308230 4 C s 194 4.511932 8 C s 253 -3.175587 10 C px 43 -3.149367 2 N s 130 2.897211 5 C s 228 -2.284339 9 C px Vector 226 Occ=0.000000D+00 E= 1.213661D+00 MO Center= 1.5D-01, -5.2D-02, 1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -6.123944 16 N s 169 -5.872811 7 C s 39 5.708467 2 N s 99 5.151978 4 C py 132 -4.876589 5 C py 488 3.901451 18 O s 281 -3.838234 11 C s 133 -3.689800 5 C pz 130 3.615103 5 C s 223 -3.426902 9 C s Vector 227 Occ=0.000000D+00 E= 1.227392D+00 MO Center= -4.0D-01, 2.8D-01, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.364270 9 C s 194 -8.241735 8 C s 43 7.039867 2 N s 165 -6.565552 7 C s 39 6.357565 2 N s 72 -6.302756 3 O s 169 -5.613129 7 C s 253 5.372663 10 C px 103 5.188275 4 C py 126 5.204484 5 C s Vector 228 Occ=0.000000D+00 E= 1.228338D+00 MO Center= 1.2D+00, 3.1D-02, 2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -6.783831 14 O s 314 6.564537 12 N s 430 6.053142 16 N s 223 -5.951338 9 C s 43 5.481568 2 N s 310 5.331948 12 N s 72 -5.062067 3 O s 254 4.933016 10 C py 252 4.803081 10 C s 126 -3.426677 5 C s Vector 229 Occ=0.000000D+00 E= 1.231980D+00 MO Center= 3.9D-02, 6.0D-01, 7.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 -5.838428 7 C s 43 5.387746 2 N s 169 -4.912971 7 C s 14 -4.232593 1 O s 133 -3.952910 5 C pz 343 -3.400308 13 O s 194 -3.045613 8 C s 372 2.885991 14 O s 252 2.771737 10 C s 316 2.694461 12 N py Vector 230 Occ=0.000000D+00 E= 1.239083D+00 MO Center= 3.2D-02, 7.2D-01, 2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.830644 16 N s 314 6.003565 12 N s 488 -5.701836 18 O s 200 -5.386203 8 C py 126 5.184624 5 C s 281 4.813569 11 C s 169 4.323706 7 C s 343 -4.277017 13 O s 97 -4.210590 4 C s 426 3.870897 16 N s Vector 231 Occ=0.000000D+00 E= 1.241903D+00 MO Center= 6.1D-01, 3.1D-01, 2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 15.559035 10 C s 281 -10.684536 11 C s 283 -6.278660 11 C py 39 6.128309 2 N s 253 -5.808970 10 C px 169 4.533597 7 C s 99 4.417285 4 C py 225 4.328428 9 C py 546 -4.286193 23 H s 195 -4.107902 8 C px Vector 232 Occ=0.000000D+00 E= 1.251360D+00 MO Center= 6.2D-02, -3.1D-02, 7.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.551049 5 C s 281 6.910722 11 C s 99 -5.445719 4 C py 97 -4.871080 4 C s 39 -4.221820 2 N s 194 -4.149212 8 C s 426 4.112505 16 N s 283 3.686745 11 C py 132 3.563291 5 C py 253 3.523966 10 C px Vector 233 Occ=0.000000D+00 E= 1.257837D+00 MO Center= -5.2D-01, -2.7D-01, -1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -7.904602 8 C s 43 7.199751 2 N s 252 7.021542 10 C s 14 -6.420917 1 O s 97 -5.731869 4 C s 281 5.491923 11 C s 126 5.322487 5 C s 310 -4.936336 12 N s 314 -4.648181 12 N s 372 4.599295 14 O s Vector 234 Occ=0.000000D+00 E= 1.261721D+00 MO Center= 3.3D-01, 2.6D-01, -2.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.675147 9 C s 194 -10.023712 8 C s 169 -6.739572 7 C s 126 5.790745 5 C s 372 -5.470167 14 O s 97 -5.405281 4 C s 459 -5.276603 17 O s 165 -4.562853 7 C s 310 -4.532903 12 N s 195 -4.473760 8 C px Vector 235 Occ=0.000000D+00 E= 1.264666D+00 MO Center= 6.8D-01, 6.3D-02, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.462842 8 C s 223 -9.191554 9 C s 314 7.295254 12 N s 372 -6.907530 14 O s 43 -6.149422 2 N s 310 5.120563 12 N s 72 4.397940 3 O s 224 4.065317 9 C px 426 -4.002998 16 N s 253 -3.730637 10 C px Vector 236 Occ=0.000000D+00 E= 1.269495D+00 MO Center= -6.5D-01, 5.2D-01, 1.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.730494 3 O s 488 -8.407837 18 O s 431 -6.348141 16 N px 44 6.260648 2 N px 14 -5.770285 1 O s 169 -5.578722 7 C s 97 -5.215536 4 C s 223 5.061042 9 C s 459 5.084459 17 O s 343 -4.948612 13 O s Vector 237 Occ=0.000000D+00 E= 1.283244D+00 MO Center= -4.3D-01, -6.6D-01, -3.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.474212 10 C s 430 7.454223 16 N s 169 6.782668 7 C s 130 -5.570851 5 C s 97 -5.472307 4 C s 488 -5.390469 18 O s 223 -5.318630 9 C s 195 5.164389 8 C px 199 5.075907 8 C px 426 5.004533 16 N s Vector 238 Occ=0.000000D+00 E= 1.287234D+00 MO Center= -4.7D-01, -4.2D-01, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 -8.886732 17 O s 43 -8.615180 2 N s 14 8.126960 1 O s 488 7.667428 18 O s 39 -7.419613 2 N s 126 7.235612 5 C s 372 6.962000 14 O s 431 6.604054 16 N px 169 -6.546418 7 C s 252 -6.235422 10 C s Vector 239 Occ=0.000000D+00 E= 1.289926D+00 MO Center= -1.7D-01, -4.4D-01, -1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.299926 5 C s 314 6.571634 12 N s 194 -6.483303 8 C s 459 6.261168 17 O s 43 -5.908478 2 N s 97 -5.703551 4 C s 372 -5.731045 14 O s 432 -4.885539 16 N py 252 4.825848 10 C s 254 4.775164 10 C py Vector 240 Occ=0.000000D+00 E= 1.298440D+00 MO Center= -1.9D-01, -2.5D-01, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.508365 12 N s 169 10.215144 7 C s 343 -8.384563 13 O s 72 7.993709 3 O s 97 6.982349 4 C s 281 -6.152049 11 C s 488 5.991823 18 O s 14 -5.661887 1 O s 44 5.610222 2 N px 257 -5.277907 10 C px Vector 241 Occ=0.000000D+00 E= 1.303438D+00 MO Center= -6.1D-01, -6.9D-01, -6.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.615920 5 C s 165 -9.950053 7 C s 169 -8.866339 7 C s 314 -6.359561 12 N s 343 5.515668 13 O s 43 5.304959 2 N s 133 -4.476896 5 C pz 130 4.253053 5 C s 257 3.859027 10 C px 103 3.462647 4 C py Vector 242 Occ=0.000000D+00 E= 1.312888D+00 MO Center= 2.7D-01, 3.6D-01, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 12.316749 8 C s 281 -9.318556 11 C s 343 7.915563 13 O s 223 -6.961171 9 C s 252 6.238469 10 C s 283 -4.918826 11 C py 254 -4.756996 10 C py 224 4.710518 9 C px 314 -4.506039 12 N s 316 -4.420192 12 N py Vector 243 Occ=0.000000D+00 E= 1.320678D+00 MO Center= -9.3D-01, 5.8D-01, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.728464 17 O s 488 -7.493399 18 O s 223 -7.231184 9 C s 314 7.069378 12 N s 126 -6.967525 5 C s 430 -6.178676 16 N s 194 5.624183 8 C s 97 5.474858 4 C s 343 -5.417541 13 O s 257 -5.351641 10 C px Vector 244 Occ=0.000000D+00 E= 1.332811D+00 MO Center= 2.1D-01, 1.5D-01, -4.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 21.035204 11 C s 169 11.932776 7 C s 223 -9.245983 9 C s 430 7.937744 16 N s 72 7.539996 3 O s 252 -7.403231 10 C s 283 7.374019 11 C py 343 7.264818 13 O s 254 7.221236 10 C py 314 -7.021651 12 N s Vector 245 Occ=0.000000D+00 E= 1.337795D+00 MO Center= 2.1D-01, 8.2D-02, -3.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.935956 4 C s 254 11.399135 10 C py 43 -11.023541 2 N s 14 8.958693 1 O s 169 -8.922749 7 C s 223 -8.678579 9 C s 282 8.630830 11 C px 252 8.182714 10 C s 224 -7.776345 9 C px 225 7.063854 9 C py Vector 246 Occ=0.000000D+00 E= 1.342413D+00 MO Center= -2.9D-01, -2.5D-01, -3.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.118020 4 C s 169 8.468814 7 C s 194 -6.357586 8 C s 14 -6.274448 1 O s 43 6.206333 2 N s 282 6.202476 11 C px 314 5.476934 12 N s 133 5.387340 5 C pz 39 -5.064553 2 N s 126 -4.716910 5 C s Vector 247 Occ=0.000000D+00 E= 1.353702D+00 MO Center= 4.6D-02, 3.7D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 14.055800 16 N s 223 -12.758438 9 C s 488 -9.795843 18 O s 126 8.662182 5 C s 372 -7.921839 14 O s 252 -6.893946 10 C s 195 6.146279 8 C px 316 -6.147222 12 N py 281 6.024694 11 C s 455 5.591097 17 O s Vector 248 Occ=0.000000D+00 E= 1.356092D+00 MO Center= -5.8D-01, -1.2D+00, -3.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.438966 2 N s 430 8.805472 16 N s 126 -7.793348 5 C s 68 7.156140 3 O s 459 -6.461756 17 O s 72 -5.891260 3 O s 14 -5.751492 1 O s 103 5.684795 4 C py 372 -5.582926 14 O s 281 -5.128819 11 C s Vector 249 Occ=0.000000D+00 E= 1.367478D+00 MO Center= 7.0D-01, 4.2D-02, 3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.081578 1 O s 98 7.110719 4 C px 252 -6.771311 10 C s 314 6.730365 12 N s 282 6.578315 11 C px 372 -6.068550 14 O s 126 6.013913 5 C s 195 -5.920454 8 C px 43 -5.860700 2 N s 459 -5.709928 17 O s Vector 250 Occ=0.000000D+00 E= 1.375477D+00 MO Center= -4.2D-01, 1.1D+00, -6.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.466984 16 N s 459 -10.669515 17 O s 169 9.223967 7 C s 484 7.368184 18 O s 200 -7.316581 8 C py 199 6.597819 8 C px 43 6.319136 2 N s 432 6.319773 16 N py 257 6.234120 10 C px 102 5.344661 4 C px Vector 251 Occ=0.000000D+00 E= 1.378085D+00 MO Center= 1.6D-01, 1.1D-01, -3.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 15.179589 11 C s 43 -9.839643 2 N s 314 -8.876277 12 N s 72 7.688988 3 O s 343 7.373346 13 O s 459 6.747959 17 O s 98 -6.656763 4 C px 169 -6.628876 7 C s 97 -6.250536 4 C s 225 4.974652 9 C py Vector 252 Occ=0.000000D+00 E= 1.384061D+00 MO Center= -1.4D-01, -6.5D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.554180 4 C s 430 -10.460161 16 N s 281 -9.715683 11 C s 223 -9.400905 9 C s 282 9.210200 11 C px 14 8.137896 1 O s 459 7.812467 17 O s 98 7.723550 4 C px 252 -7.626474 10 C s 254 7.221554 10 C py Vector 253 Occ=0.000000D+00 E= 1.394881D+00 MO Center= 5.3D-01, 4.8D-01, 1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.053278 12 N s 343 -10.731459 13 O s 223 -9.466184 9 C s 488 -7.374068 18 O s 339 6.746022 13 O s 430 6.052180 16 N s 257 -5.226033 10 C px 281 -4.676937 11 C s 316 4.497956 12 N py 431 -4.008689 16 N px Vector 254 Occ=0.000000D+00 E= 1.403242D+00 MO Center= 9.2D-02, 5.2D-01, 1.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.306720 7 C s 314 -13.035210 12 N s 372 12.850317 14 O s 97 11.639889 4 C s 194 11.307135 8 C s 281 -9.672621 11 C s 252 8.193746 10 C s 126 -7.699693 5 C s 133 7.149473 5 C pz 199 7.041543 8 C px Vector 255 Occ=0.000000D+00 E= 1.411315D+00 MO Center= -5.2D-01, 4.0D-01, -3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 10.422046 17 O s 225 -7.851078 9 C py 132 -7.448665 5 C py 126 7.112602 5 C s 14 -6.869352 1 O s 72 6.722314 3 O s 223 6.645795 9 C s 44 6.442128 2 N px 252 -6.440457 10 C s 488 -5.816323 18 O s Vector 256 Occ=0.000000D+00 E= 1.421468D+00 MO Center= -3.5D-01, -2.4D-01, -4.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.953784 4 C s 223 9.786495 9 C s 488 8.022138 18 O s 43 -7.799730 2 N s 459 -7.006990 17 O s 225 -6.429955 9 C py 431 6.367805 16 N px 254 -5.987221 10 C py 165 -5.764975 7 C s 72 5.623561 3 O s Vector 257 Occ=0.000000D+00 E= 1.427029D+00 MO Center= -5.1D-01, -1.2D-01, -2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -18.326490 4 C s 43 17.463816 2 N s 488 10.194419 18 O s 126 9.513238 5 C s 14 -7.863690 1 O s 430 -7.589880 16 N s 397 7.479210 15 O s 194 -6.427695 8 C s 223 6.359237 9 C s 225 -6.279601 9 C py Vector 258 Occ=0.000000D+00 E= 1.432112D+00 MO Center= -5.2D-01, 1.0D-01, -3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 10.818675 17 O s 488 -10.304553 18 O s 43 10.252101 2 N s 72 -10.253643 3 O s 431 -7.226216 16 N px 126 7.112478 5 C s 68 5.795992 3 O s 169 5.738767 7 C s 44 -5.641930 2 N px 130 -5.268346 5 C s Vector 259 Occ=0.000000D+00 E= 1.436799D+00 MO Center= -2.8D-01, -6.6D-01, -5.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -15.206430 8 C s 126 15.096398 5 C s 14 10.342175 1 O s 314 -10.027573 12 N s 72 -9.030704 3 O s 44 -7.616209 2 N px 281 6.556397 11 C s 97 -6.449655 4 C s 257 5.817702 10 C px 99 -5.636342 4 C py Vector 260 Occ=0.000000D+00 E= 1.438925D+00 MO Center= -5.2D-01, -4.5D-01, -2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.657835 16 N s 281 -13.480879 11 C s 72 9.222379 3 O s 254 -8.695329 10 C py 488 -7.865903 18 O s 44 7.657219 2 N px 14 -6.905937 1 O s 169 6.210469 7 C s 339 -5.543410 13 O s 165 5.342924 7 C s Vector 261 Occ=0.000000D+00 E= 1.446413D+00 MO Center= 3.5D-01, 8.6D-02, 3.1D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 11.499681 16 N s 254 9.429588 10 C py 194 -7.804732 8 C s 281 5.675830 11 C s 14 5.630244 1 O s 43 -5.497274 2 N s 459 -4.603922 17 O s 343 -4.489839 13 O s 488 -4.121418 18 O s 223 -3.977252 9 C s Vector 262 Occ=0.000000D+00 E= 1.452401D+00 MO Center= 6.0D-01, -7.7D-04, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 15.323097 14 O s 316 14.579027 12 N py 343 -12.682399 13 O s 430 10.603594 16 N s 281 10.348872 11 C s 223 -8.483817 9 C s 488 -7.905662 18 O s 368 -6.472531 14 O s 199 5.873656 8 C px 43 -5.749464 2 N s Vector 263 Occ=0.000000D+00 E= 1.463239D+00 MO Center= -5.3D-01, -7.1D-02, -8.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.887018 7 C s 97 15.618912 4 C s 126 -12.808351 5 C s 165 12.424804 7 C s 194 12.410050 8 C s 130 -10.668451 5 C s 133 10.703813 5 C pz 314 9.982200 12 N s 225 6.732044 9 C py 257 -6.675661 10 C px Vector 264 Occ=0.000000D+00 E= 1.470945D+00 MO Center= 6.1D-01, -1.0D-01, 4.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 12.659768 8 C s 316 -11.974146 12 N py 343 11.756339 13 O s 72 -10.262715 3 O s 430 -9.791498 16 N s 14 8.757102 1 O s 44 -8.697819 2 N px 223 8.359810 9 C s 286 -8.077107 11 C px 372 -7.217352 14 O s Vector 265 Occ=0.000000D+00 E= 1.488439D+00 MO Center= -6.2D-02, -4.6D-01, -3.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.591920 4 C s 126 -12.037892 5 C s 194 11.161945 8 C s 281 -11.151369 11 C s 169 -7.967002 7 C s 165 -6.679590 7 C s 282 6.475873 11 C px 223 -6.413971 9 C s 314 6.069611 12 N s 195 5.994121 8 C px Vector 266 Occ=0.000000D+00 E= 1.493498D+00 MO Center= 3.4D-02, 3.2D-01, -1.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.728820 9 C s 194 -8.254983 8 C s 165 7.971035 7 C s 430 7.419045 16 N s 169 5.841179 7 C s 397 4.375428 15 O s 488 -4.318698 18 O s 97 -3.779641 4 C s 199 3.715834 8 C px 431 -3.499188 16 N px Vector 267 Occ=0.000000D+00 E= 1.496503D+00 MO Center= -1.9D-01, 6.8D-02, -6.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.332237 5 C s 254 -7.736256 10 C py 223 7.567505 9 C s 281 -6.050350 11 C s 169 -5.381117 7 C s 14 5.196161 1 O s 97 -4.901831 4 C s 224 4.829744 9 C px 252 4.784317 10 C s 426 -4.222840 16 N s Vector 268 Occ=0.000000D+00 E= 1.507411D+00 MO Center= -2.9D-01, -6.5D-01, -3.7D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.299390 5 C s 98 11.648990 4 C px 282 11.078203 11 C px 254 9.510979 10 C py 223 -7.771668 9 C s 169 -7.278934 7 C s 99 -7.084426 4 C py 10 6.899243 1 O s 283 6.863595 11 C py 281 -6.270644 11 C s Vector 269 Occ=0.000000D+00 E= 1.509634D+00 MO Center= -1.7D-01, 8.8D-02, -1.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 18.875587 4 C s 252 18.888018 10 C s 126 -16.422859 5 C s 281 -11.677081 11 C s 223 -9.587532 9 C s 430 8.838739 16 N s 127 -7.845194 5 C px 459 -7.696838 17 O s 225 7.373215 9 C py 253 -6.946468 10 C px Vector 270 Occ=0.000000D+00 E= 1.515462D+00 MO Center= 1.2D-02, -8.7D-01, -2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -10.369311 7 C s 72 9.836804 3 O s 165 -8.769020 7 C s 44 8.655546 2 N px 43 -8.330612 2 N s 102 -7.458094 4 C px 130 5.762499 5 C s 343 -5.498095 13 O s 316 5.304145 12 N py 257 -5.095726 10 C px Vector 271 Occ=0.000000D+00 E= 1.526166D+00 MO Center= -1.1D-01, -3.0D-02, -7.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.165502 7 C s 430 8.240790 16 N s 459 -8.205254 17 O s 432 5.280476 16 N py 14 -4.980867 1 O s 194 -4.968813 8 C s 165 4.757508 7 C s 200 -4.686990 8 C py 43 4.541911 2 N s 130 -4.178783 5 C s Vector 272 Occ=0.000000D+00 E= 1.534817D+00 MO Center= -6.9D-02, 1.3D+00, 1.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 27.828789 9 C s 252 -21.284285 10 C s 281 12.932355 11 C s 194 -9.549841 8 C s 546 9.071250 23 H s 253 7.959077 10 C px 401 -7.948319 15 O s 488 -7.243051 18 O s 195 -6.687676 8 C px 430 5.787613 16 N s Vector 273 Occ=0.000000D+00 E= 1.544129D+00 MO Center= -3.2D-01, 2.3D-01, -1.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 25.219559 5 C s 252 -20.129029 10 C s 97 -15.470176 4 C s 281 10.876051 11 C s 195 9.790659 8 C px 196 8.232013 8 C py 197 7.277229 8 C pz 283 6.532394 11 C py 484 -6.451351 18 O s 224 6.192815 9 C px Vector 274 Occ=0.000000D+00 E= 1.545426D+00 MO Center= -4.8D-01, -2.5D-01, -6.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.177588 11 C s 126 -11.202971 5 C s 98 -9.749744 4 C px 14 6.926742 1 O s 169 -6.331156 7 C s 97 -6.262272 4 C s 195 -5.981084 8 C px 224 -5.915043 9 C px 282 -5.830844 11 C px 43 -5.633398 2 N s Vector 275 Occ=0.000000D+00 E= 1.585589D+00 MO Center= -4.0D-01, 4.7D-01, -2.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.319206 5 C s 223 -15.806605 9 C s 97 -12.944322 4 C s 194 11.199687 8 C s 281 10.341295 11 C s 99 -8.963737 4 C py 430 -7.770107 16 N s 195 6.198735 8 C px 283 6.029750 11 C py 129 5.138206 5 C pz Vector 276 Occ=0.000000D+00 E= 1.591501D+00 MO Center= -2.7D-01, -2.9D-01, -5.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 12.765654 8 C s 165 -9.829074 7 C s 97 7.988516 4 C s 169 -7.460809 7 C s 223 -7.154158 9 C s 430 -6.905761 16 N s 254 6.318206 10 C py 282 5.964082 11 C px 130 5.267584 5 C s 546 -4.722560 23 H s Vector 277 Occ=0.000000D+00 E= 1.595203D+00 MO Center= 2.8D-01, -3.5D-01, 2.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 30.336144 11 C s 252 -18.590605 10 C s 97 -15.106597 4 C s 283 7.397756 11 C py 254 7.197907 10 C py 223 6.434405 9 C s 224 -5.675720 9 C px 165 -5.321210 7 C s 253 5.096779 10 C px 98 -5.040519 4 C px Vector 278 Occ=0.000000D+00 E= 1.601924D+00 MO Center= -5.4D-01, 1.9D-01, -4.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 24.422954 5 C s 223 24.216952 9 C s 194 -20.983239 8 C s 252 -20.670730 10 C s 169 -13.942787 7 C s 225 -10.779985 9 C py 43 -9.473285 2 N s 196 7.679445 8 C py 130 7.613082 5 C s 397 7.100722 15 O s Vector 279 Occ=0.000000D+00 E= 1.612906D+00 MO Center= 7.7D-02, 5.0D-01, 1.4D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -17.077084 9 C s 194 16.948230 8 C s 126 -11.861000 5 C s 252 10.410895 10 C s 169 -7.982527 7 C s 165 -7.842463 7 C s 224 6.779078 9 C px 195 6.551872 8 C px 397 -5.993211 15 O s 225 5.945973 9 C py Vector 280 Occ=0.000000D+00 E= 1.622851D+00 MO Center= -5.9D-01, 7.0D-01, -5.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.712774 11 C s 169 -10.252202 7 C s 97 -8.954377 4 C s 126 8.633704 5 C s 194 -8.606461 8 C s 252 -8.374536 10 C s 130 6.543526 5 C s 133 -4.604593 5 C pz 99 -4.016014 4 C py 283 3.881148 11 C py Vector 281 Occ=0.000000D+00 E= 1.626210D+00 MO Center= -6.7D-01, -7.6D-01, -4.8D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.149304 5 C s 223 -8.663873 9 C s 99 -6.577982 4 C py 165 5.875824 7 C s 254 5.509193 10 C py 195 5.409468 8 C px 283 5.376095 11 C py 281 4.964471 11 C s 252 -4.937742 10 C s 129 4.776099 5 C pz Vector 282 Occ=0.000000D+00 E= 1.637374D+00 MO Center= -3.3D-01, -1.1D-01, -2.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.238771 5 C s 196 7.997084 8 C py 430 -6.156761 16 N s 426 -6.049870 16 N s 225 -5.917090 9 C py 194 -5.757120 8 C s 127 5.721796 5 C px 252 -5.115579 10 C s 169 -4.788744 7 C s 223 4.750920 9 C s Vector 283 Occ=0.000000D+00 E= 1.642931D+00 MO Center= -4.1D-01, -6.4D-01, -1.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.947575 8 C s 126 -9.840798 5 C s 223 -9.660081 9 C s 252 6.560797 10 C s 169 -5.344435 7 C s 196 -5.161861 8 C py 225 4.129599 9 C py 165 -4.095035 7 C s 397 -3.541046 15 O s 426 3.489396 16 N s Vector 284 Occ=0.000000D+00 E= 1.660169D+00 MO Center= -7.8D-01, -2.5D-01, -6.8D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.229247 5 C s 169 9.792117 7 C s 281 9.798518 11 C s 252 -8.460619 10 C s 196 5.767775 8 C py 130 -5.584222 5 C s 194 -5.515347 8 C s 128 5.227627 5 C py 165 5.064594 7 C s 314 4.679703 12 N s Vector 285 Occ=0.000000D+00 E= 1.670421D+00 MO Center= 1.8D+00, 6.0D-02, 5.9D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.886821 5 C s 223 -4.549921 9 C s 128 4.274934 5 C py 281 -4.282279 11 C s 43 -3.432044 2 N s 195 3.252904 8 C px 224 3.227537 9 C px 194 3.123868 8 C s 97 3.097218 4 C s 196 3.029966 8 C py Vector 286 Occ=0.000000D+00 E= 1.677400D+00 MO Center= -6.3D-02, 3.8D-01, -2.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.574829 4 C s 126 -8.065184 5 C s 224 -6.033060 9 C px 129 -5.803393 5 C pz 43 -5.511728 2 N s 98 -5.224049 4 C px 195 -4.584131 8 C px 165 -4.387216 7 C s 128 3.834477 5 C py 99 3.177857 4 C py Vector 287 Occ=0.000000D+00 E= 1.686669D+00 MO Center= -1.8D-01, -4.5D-02, -4.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.676129 11 C s 223 -5.489258 9 C s 426 4.974357 16 N s 430 4.883837 16 N s 254 4.850141 10 C py 43 4.425556 2 N s 310 -4.385670 12 N s 165 -4.347601 7 C s 252 4.169730 10 C s 39 -3.805600 2 N s Vector 288 Occ=0.000000D+00 E= 1.693866D+00 MO Center= -2.5D-01, 1.0D-01, -4.7D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.288585 5 C s 281 -6.360922 11 C s 169 -5.107572 7 C s 165 -4.797104 7 C s 122 -4.684351 5 C s 194 -4.672595 8 C s 426 -4.623444 16 N s 430 4.583523 16 N s 310 4.272229 12 N s 145 -3.921631 5 C dzz Vector 289 Occ=0.000000D+00 E= 1.717065D+00 MO Center= -1.1D+00, -8.9D-02, -5.9D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 12.213734 8 C s 281 -12.237336 11 C s 97 8.082097 4 C s 126 7.819988 5 C s 223 -6.767761 9 C s 252 6.386601 10 C s 426 -5.669149 16 N s 98 5.227255 4 C px 129 -3.432079 5 C pz 43 -3.374225 2 N s Vector 290 Occ=0.000000D+00 E= 1.723265D+00 MO Center= -1.4D-01, -6.9D-01, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.330042 9 C s 225 -9.013552 9 C py 426 -8.497724 16 N s 281 7.853994 11 C s 252 -7.238684 10 C s 126 -7.009587 5 C s 196 5.741812 8 C py 397 5.271055 15 O s 195 -4.822915 8 C px 169 4.682930 7 C s Vector 291 Occ=0.000000D+00 E= 1.731465D+00 MO Center= -1.6D-01, -9.2D-01, -8.9D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.627733 5 C s 194 -13.358127 8 C s 223 11.077386 9 C s 97 -8.092917 4 C s 39 7.648812 2 N s 310 -6.807301 12 N s 281 6.044444 11 C s 253 5.727623 10 C px 224 -5.352888 9 C px 252 -5.249575 10 C s Vector 292 Occ=0.000000D+00 E= 1.743054D+00 MO Center= 3.4D-01, -6.6D-01, -1.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.447342 9 C s 310 -7.767706 12 N s 126 -7.598772 5 C s 194 -7.262260 8 C s 253 6.310292 10 C px 224 -5.929552 9 C px 97 5.209470 4 C s 195 -5.114959 8 C px 43 -5.022720 2 N s 225 -4.017367 9 C py Vector 293 Occ=0.000000D+00 E= 1.761386D+00 MO Center= -9.8D-01, -7.2D-02, -5.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 13.545744 10 C s 223 -9.622643 9 C s 225 7.890875 9 C py 194 7.273224 8 C s 98 -6.554725 4 C px 283 -6.574734 11 C py 253 -6.067020 10 C px 397 -6.084684 15 O s 196 -5.119904 8 C py 99 4.889648 4 C py Vector 294 Occ=0.000000D+00 E= 1.777274D+00 MO Center= -7.8D-01, -6.6D-02, -8.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 -7.575947 10 C py 196 7.538112 8 C py 225 -7.429567 9 C py 224 5.717404 9 C px 126 5.134678 5 C s 282 -4.832211 11 C px 223 4.610600 9 C s 197 4.257522 8 C pz 195 4.041621 8 C px 169 -4.009425 7 C s Vector 295 Occ=0.000000D+00 E= 1.793998D+00 MO Center= 1.8D-01, 9.0D-01, 1.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.037151 4 C s 281 -8.069368 11 C s 169 -6.884948 7 C s 196 6.688160 8 C py 427 -6.198533 16 N px 430 -5.045655 16 N s 484 -4.652651 18 O s 165 -4.014203 7 C s 130 3.948122 5 C s 98 3.731347 4 C px Vector 296 Occ=0.000000D+00 E= 1.805975D+00 MO Center= -4.7D-01, 7.7D-02, -3.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 22.099700 5 C s 122 -7.383776 5 C s 140 -5.354310 5 C dxx 127 4.996292 5 C px 39 -4.712299 2 N s 224 4.273993 9 C px 145 -4.109991 5 C dzz 165 -4.051549 7 C s 281 -3.939972 11 C s 252 3.454844 10 C s Vector 297 Occ=0.000000D+00 E= 1.819603D+00 MO Center= -3.0D-01, -3.2D-01, -3.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.788952 11 C s 310 -6.791186 12 N s 224 -5.657685 9 C px 253 5.560825 10 C px 195 -5.432953 8 C px 223 4.984766 9 C s 196 -4.620886 8 C py 39 -4.528072 2 N s 99 -3.889058 4 C py 430 3.894207 16 N s Vector 298 Occ=0.000000D+00 E= 1.826392D+00 MO Center= 1.2D+00, -1.1D-01, 3.8D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.733102 11 C s 126 4.596710 5 C s 252 -3.856496 10 C s 97 -3.787837 4 C s 254 3.358994 10 C py 131 2.669826 5 C px 546 -2.384954 23 H s 99 -2.329753 4 C py 127 2.330762 5 C px 283 2.323032 11 C py Vector 299 Occ=0.000000D+00 E= 1.847467D+00 MO Center= -2.1D-01, 2.3D-01, -8.7D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.021020 9 C s 426 -7.672561 16 N s 97 -6.260577 4 C s 195 -5.912366 8 C px 225 -5.172987 9 C py 196 4.456189 8 C py 310 -4.223889 12 N s 252 -3.582118 10 C s 428 3.564211 16 N py 397 3.503952 15 O s Vector 300 Occ=0.000000D+00 E= 1.858523D+00 MO Center= -1.1D+00, -3.9D-02, -1.1D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 15.199393 7 C s 126 -12.346350 5 C s 161 -7.404463 7 C s 223 5.520656 9 C s 182 -5.450498 7 C dyy 179 -4.838349 7 C dxx 122 4.740516 5 C s 102 4.215433 4 C px 168 4.090955 7 C pz 143 3.968611 5 C dyy Vector 301 Occ=0.000000D+00 E= 1.867184D+00 MO Center= -5.3D-01, 7.8D-02, -1.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.227682 10 C s 126 6.397081 5 C s 225 4.303975 9 C py 223 -3.899024 9 C s 122 -3.531170 5 C s 140 -2.997096 5 C dxx 97 2.629112 4 C s 397 -2.538808 15 O s 196 -2.453843 8 C py 41 -2.203616 2 N py Vector 302 Occ=0.000000D+00 E= 1.894551D+00 MO Center= 2.5D-01, -1.9D-01, 1.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.201046 5 C s 223 7.778978 9 C s 281 6.575801 11 C s 253 5.729708 10 C px 310 -4.788947 12 N s 196 4.654198 8 C py 426 -4.674227 16 N s 195 -4.563327 8 C px 225 -4.296458 9 C py 311 3.973188 12 N px Vector 303 Occ=0.000000D+00 E= 1.919278D+00 MO Center= -1.1D+00, -3.8D-01, -6.8D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.509954 5 C s 223 8.178187 9 C s 194 -7.971729 8 C s 252 -6.600035 10 C s 281 6.600640 11 C s 165 -5.491057 7 C s 97 -4.984854 4 C s 253 4.799806 10 C px 161 3.830467 7 C s 225 -3.815579 9 C py Vector 304 Occ=0.000000D+00 E= 1.953077D+00 MO Center= -3.0D-02, -1.2D+00, -1.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 -11.989053 10 C px 194 11.059698 8 C s 310 10.823296 12 N s 126 -9.995647 5 C s 223 -9.247828 9 C s 97 8.113112 4 C s 39 -7.141820 2 N s 99 -7.035462 4 C py 225 6.608397 9 C py 311 -5.931729 12 N px Vector 305 Occ=0.000000D+00 E= 1.967307D+00 MO Center= 6.0D-01, -1.1D-01, 1.9D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.338460 5 C s 165 -4.477682 7 C s 310 -4.274765 12 N s 43 4.033648 2 N s 122 -4.042850 5 C s 39 -3.991415 2 N s 430 3.859430 16 N s 140 -3.832149 5 C dxx 97 -3.781600 4 C s 314 3.406573 12 N s Vector 306 Occ=0.000000D+00 E= 1.983737D+00 MO Center= -2.9D-02, 3.6D-01, 7.4D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 9.267173 8 C py 426 -9.074751 16 N s 252 -7.284771 10 C s 223 5.267849 9 C s 428 5.179572 16 N py 195 -5.125849 8 C px 39 4.978656 2 N s 281 4.420814 11 C s 427 -4.400493 16 N px 99 3.924683 4 C py Vector 307 Occ=0.000000D+00 E= 1.998361D+00 MO Center= 1.6D+00, -3.8D-01, 5.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.742711 9 C s 426 -6.943737 16 N s 195 -5.840216 8 C px 254 -5.501426 10 C py 312 5.273549 12 N py 310 -3.708904 12 N s 368 3.712186 14 O s 281 -3.652161 11 C s 39 -3.465248 2 N s 225 -3.266459 9 C py Vector 308 Occ=0.000000D+00 E= 2.023326D+00 MO Center= 6.0D-01, -1.6D-01, 2.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.203070 11 C s 310 -11.419784 12 N s 426 -8.439749 16 N s 126 -7.224136 5 C s 253 6.312204 10 C px 98 -5.522425 4 C px 314 3.888083 12 N s 430 3.586758 16 N s 282 -3.420750 11 C px 165 3.369000 7 C s Vector 309 Occ=0.000000D+00 E= 2.027751D+00 MO Center= -1.9D-01, -9.0D-01, -5.5D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 12.000224 16 N s 39 -10.305510 2 N s 223 -9.415551 9 C s 196 -6.904503 8 C py 225 6.551775 9 C py 254 5.851568 10 C py 281 5.607285 11 C s 43 5.288304 2 N s 99 -4.731726 4 C py 41 -4.586865 2 N py Vector 310 Occ=0.000000D+00 E= 2.048922D+00 MO Center= -9.7D-01, -7.2D-01, -2.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.048233 2 N s 426 -8.749159 16 N s 281 8.290002 11 C s 98 -6.142432 4 C px 196 5.506524 8 C py 97 -5.436027 4 C s 99 5.301847 4 C py 282 -5.044669 11 C px 43 -4.868015 2 N s 40 4.228843 2 N px Vector 311 Occ=0.000000D+00 E= 2.057225D+00 MO Center= 2.5D-02, -6.7D-01, 2.4D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 15.237111 2 N s 310 -15.264613 12 N s 426 9.671491 16 N s 43 -6.652790 2 N s 253 6.360656 10 C px 97 -5.882251 4 C s 169 -5.137695 7 C s 98 5.013358 4 C px 41 4.563906 2 N py 128 -4.535696 5 C py Vector 312 Occ=0.000000D+00 E= 2.067050D+00 MO Center= -2.3D-01, 3.1D-01, 3.8D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.279740 9 C s 195 -10.786843 8 C px 39 9.096951 2 N s 99 6.432668 4 C py 194 -5.528080 8 C s 254 -5.390132 10 C py 43 -4.998469 2 N s 224 -4.722974 9 C px 428 4.575352 16 N py 126 -4.077761 5 C s Vector 313 Occ=0.000000D+00 E= 2.083606D+00 MO Center= -1.2D+00, 7.1D-01, -3.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 15.002697 16 N s 281 10.068233 11 C s 194 -8.743949 8 C s 98 -8.303761 4 C px 128 8.268212 5 C py 430 -6.091235 16 N s 282 -4.611137 11 C px 310 -4.065220 12 N s 100 -4.008666 4 C pz 195 3.784967 8 C px Vector 314 Occ=0.000000D+00 E= 2.092754D+00 MO Center= 1.4D-01, 1.7D-02, 1.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.786449 11 C s 254 7.836938 10 C py 310 7.353917 12 N s 98 -6.068256 4 C px 283 5.264262 11 C py 97 -4.979113 4 C s 196 -4.960426 8 C py 39 -4.833908 2 N s 99 -4.416425 4 C py 126 -4.398987 5 C s Vector 315 Occ=0.000000D+00 E= 2.110836D+00 MO Center= -7.5D-03, 1.1D+00, 2.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.459356 11 C s 98 -5.387052 4 C px 169 -5.147616 7 C s 195 -4.528491 8 C px 224 -4.228434 9 C px 253 3.920799 10 C px 254 3.934815 10 C py 196 -3.796250 8 C py 126 -3.585776 5 C s 97 -3.411863 4 C s Vector 316 Occ=0.000000D+00 E= 2.120247D+00 MO Center= -3.8D-01, 1.1D+00, 8.1D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 7.319065 5 C py 401 5.460202 15 O s 546 -5.365004 23 H s 97 5.247692 4 C s 254 -4.132341 10 C py 196 3.990777 8 C py 225 -4.009638 9 C py 194 -3.909944 8 C s 169 -3.205727 7 C s 426 3.165395 16 N s Vector 317 Occ=0.000000D+00 E= 2.146161D+00 MO Center= 4.3D-01, 1.1D+00, 3.7D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.616610 2 N s 225 -3.577555 9 C py 130 3.498175 5 C s 430 -3.478407 16 N s 252 -3.396567 10 C s 310 3.276985 12 N s 169 -3.201333 7 C s 314 -3.079676 12 N s 129 2.946512 5 C pz 196 2.895200 8 C py Vector 318 Occ=0.000000D+00 E= 2.149582D+00 MO Center= -6.1D-01, 2.6D-01, -2.1D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.335047 5 C s 310 10.328631 12 N s 196 8.839675 8 C py 169 7.064723 7 C s 99 -6.659435 4 C py 127 5.222399 5 C px 129 5.166248 5 C pz 281 -5.112637 11 C s 223 -4.939347 9 C s 98 4.845077 4 C px Vector 319 Occ=0.000000D+00 E= 2.181233D+00 MO Center= 9.7D-01, -1.3D+00, 3.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.411092 7 C s 252 3.314035 10 C s 98 -2.946985 4 C px 298 -2.618366 11 C dyy 112 -2.381236 4 C dxy 295 2.259872 11 C dxx 126 -2.218442 5 C s 269 -2.139363 10 C dyy 267 2.079081 10 C dxy 130 -2.051225 5 C s Vector 320 Occ=0.000000D+00 E= 2.217828D+00 MO Center= 6.8D-01, 1.0D+00, 4.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.186746 11 C s 98 -3.700586 4 C px 282 -3.354957 11 C px 97 -3.191947 4 C s 223 3.143744 9 C s 310 -3.109747 12 N s 253 2.834500 10 C px 254 -2.489512 10 C py 39 -2.144597 2 N s 252 -1.927491 10 C s Vector 321 Occ=0.000000D+00 E= 2.222753D+00 MO Center= -6.9D-01, -2.2D+00, -2.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.792599 9 C s 281 -4.492817 11 C s 195 -3.864485 8 C px 194 -3.507984 8 C s 426 -3.272930 16 N s 254 -3.031702 10 C py 196 2.952459 8 C py 225 -2.407696 9 C py 112 -2.242560 4 C dxy 126 2.074014 5 C s Vector 322 Occ=0.000000D+00 E= 2.274018D+00 MO Center= 4.2D-01, -4.0D-01, 1.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.543607 11 C s 97 -5.459381 4 C s 535 4.979514 22 H s 296 4.915252 11 C dxy 39 -4.663737 2 N s 254 3.707454 10 C py 283 3.688533 11 C py 298 -3.291067 11 C dyy 252 -3.272647 10 C s 99 -3.107762 4 C py Vector 323 Occ=0.000000D+00 E= 2.316771D+00 MO Center= -4.3D-01, 1.1D+00, 1.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 16.000497 16 N s 126 -6.920229 5 C s 196 -6.668267 8 C py 401 -5.145412 15 O s 225 4.748286 9 C py 535 4.422652 22 H s 422 -3.916512 16 N s 266 3.817292 10 C dxx 296 3.646397 11 C dxy 546 3.589275 23 H s Vector 324 Occ=0.000000D+00 E= 2.332023D+00 MO Center= 1.6D-02, 2.6D-01, 1.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.136038 2 N s 310 3.218515 12 N s 238 -3.201744 9 C dxy 43 -2.688454 2 N s 169 -2.548289 7 C s 266 2.154696 10 C dxx 209 -2.022091 8 C dxy 130 1.974897 5 C s 53 -1.771461 2 N dxx 240 -1.740714 9 C dyy Vector 325 Occ=0.000000D+00 E= 2.350332D+00 MO Center= 4.4D-01, 1.2D-01, 3.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 5.880594 16 N s 535 -4.234544 22 H s 225 4.065332 9 C py 39 -4.000938 2 N s 196 -3.883398 8 C py 401 -3.341528 15 O s 298 3.112007 11 C dyy 43 -3.062631 2 N s 296 -2.949178 11 C dxy 455 -2.874604 17 O s Vector 326 Occ=0.000000D+00 E= 2.363422D+00 MO Center= 2.3D-01, 1.2D+00, 3.9D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.393292 2 N s 310 -2.231760 12 N s 97 1.883124 4 C s 169 1.749217 7 C s 238 -1.610159 9 C dxy 209 -1.511690 8 C dxy 281 -1.415155 11 C s 430 1.408552 16 N s 328 -1.333413 12 N dyz 41 1.089020 2 N py Vector 327 Occ=0.000000D+00 E= 2.378643D+00 MO Center= -4.6D-01, -1.6D+00, -1.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.953952 7 C s 535 3.070410 22 H s 43 2.575407 2 N s 133 2.555710 5 C pz 130 -2.482135 5 C s 296 2.462882 11 C dxy 426 2.360041 16 N s 298 -2.279297 11 C dyy 266 2.055404 10 C dxx 112 1.921093 4 C dxy Vector 328 Occ=0.000000D+00 E= 2.423266D+00 MO Center= 9.6D-01, 2.2D-02, 4.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.296276 12 N s 281 -3.645862 11 C s 327 -3.147338 12 N dyy 324 -3.116949 12 N dxx 306 -2.734778 12 N s 314 2.691251 12 N s 253 -2.449345 10 C px 426 -2.387209 16 N s 266 2.212231 10 C dxx 43 -2.186173 2 N s Vector 329 Occ=0.000000D+00 E= 2.437681D+00 MO Center= 5.6D-01, -3.8D-01, 2.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.416700 2 N s 223 4.338593 9 C s 194 -2.860983 8 C s 310 -2.812740 12 N s 126 -2.733699 5 C s 99 2.550006 4 C py 53 -2.326525 2 N dxx 195 -1.854590 8 C px 56 -1.800104 2 N dyy 254 -1.780656 10 C py Vector 330 Occ=0.000000D+00 E= 2.479096D+00 MO Center= -3.7D-01, 1.5D+00, 2.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 3.930136 17 O s 126 3.351268 5 C s 223 3.125287 9 C s 209 -3.004312 8 C dxy 238 -2.847756 9 C dxy 440 -2.575484 16 N dxx 211 2.491476 8 C dyy 43 -2.467979 2 N s 310 -2.393458 12 N s 399 -2.394101 15 O py Vector 331 Occ=0.000000D+00 E= 2.512009D+00 MO Center= 7.7D-01, 1.3D+00, 5.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 13.897832 15 O s 426 -7.398012 16 N s 225 -7.171663 9 C py 196 5.282370 8 C py 310 -5.218864 12 N s 252 -4.820971 10 C s 398 -4.815390 15 O px 240 -4.029722 9 C dyy 545 -3.643028 23 H s 430 3.507942 16 N s Vector 332 Occ=0.000000D+00 E= 2.564312D+00 MO Center= -6.4D-01, 1.2D+00, 5.9D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.819416 5 C s 455 -5.185632 17 O s 296 4.132118 11 C dxy 99 -3.864749 4 C py 194 -3.844736 8 C s 39 -3.233893 2 N s 283 3.212636 11 C py 112 3.158235 4 C dxy 430 -3.153189 16 N s 484 -3.142360 18 O s Vector 333 Occ=0.000000D+00 E= 2.594611D+00 MO Center= 6.0D-01, 1.9D-01, 3.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 9.062932 15 O s 225 -3.726129 9 C py 252 -3.134910 10 C s 368 3.108791 14 O s 310 -3.034316 12 N s 219 -2.947732 9 C s 545 -2.902923 23 H s 267 -2.755700 10 C dxy 398 -2.664299 15 O px 430 2.591780 16 N s Vector 334 Occ=0.000000D+00 E= 2.619107D+00 MO Center= 2.9D-01, 1.4D+00, 4.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 6.572966 9 C py 397 -5.384433 15 O s 194 5.303301 8 C s 223 -5.190535 9 C s 401 -4.643314 15 O s 455 4.422790 17 O s 195 4.331134 8 C px 430 4.306217 16 N s 399 3.886445 15 O py 39 -3.817759 2 N s Vector 335 Occ=0.000000D+00 E= 2.631880D+00 MO Center= 1.1D+00, 5.4D-01, 5.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.058059 16 N s 455 5.883542 17 O s 339 -5.447678 13 O s 310 4.999284 12 N s 426 -3.759381 16 N s 368 -3.373409 14 O s 428 -3.198867 16 N py 397 3.145841 15 O s 314 -3.039986 12 N s 10 -2.997992 1 O s Vector 336 Occ=0.000000D+00 E= 2.643798D+00 MO Center= -9.4D-01, -1.1D+00, -1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.347495 2 N s 68 -6.260580 3 O s 43 -6.179286 2 N s 169 -5.267874 7 C s 10 -4.875811 1 O s 97 -3.438748 4 C s 69 -3.096193 3 O px 130 2.721759 5 C s 126 2.451710 5 C s 282 -2.352364 11 C px Vector 337 Occ=0.000000D+00 E= 2.657453D+00 MO Center= 5.1D-01, 5.9D-01, 4.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 4.938642 14 O s 455 4.371509 17 O s 428 -3.778607 16 N py 484 -3.572580 18 O s 195 3.546453 8 C px 314 3.487427 12 N s 10 -3.378955 1 O s 310 -3.359695 12 N s 427 -3.128215 16 N px 223 -3.030845 9 C s Vector 338 Occ=0.000000D+00 E= 2.663674D+00 MO Center= 1.2D+00, 1.4D-01, 4.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -6.672481 13 O s 312 6.116282 12 N py 368 5.085235 14 O s 68 3.945876 3 O s 484 -3.692532 18 O s 128 3.347178 5 C py 254 -3.106375 10 C py 341 2.791903 13 O py 426 2.778618 16 N s 39 -2.752192 2 N s Vector 339 Occ=0.000000D+00 E= 2.688361D+00 MO Center= -9.2D-02, 9.7D-01, 2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.413084 9 C s 484 7.416109 18 O s 195 -6.912888 8 C px 426 -6.317384 16 N s 368 5.948183 14 O s 312 5.458963 12 N py 254 -5.223055 10 C py 427 5.016257 16 N px 169 4.095204 7 C s 455 -3.967021 17 O s Vector 340 Occ=0.000000D+00 E= 2.695199D+00 MO Center= -8.6D-01, -2.4D+00, -3.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.989947 1 O s 40 -7.570052 2 N px 68 -7.508972 3 O s 281 -7.054253 11 C s 98 6.779206 4 C px 126 5.385245 5 C s 41 4.998755 2 N py 169 -4.379877 7 C s 12 4.018553 1 O py 69 -3.468541 3 O px Vector 341 Occ=0.000000D+00 E= 2.718043D+00 MO Center= -6.7D-01, 6.3D-01, -3.2D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.011747 8 C s 430 -7.307212 16 N s 126 -5.036679 5 C s 484 -4.789332 18 O s 97 4.189016 4 C s 296 3.994997 11 C dxy 459 3.912695 17 O s 314 3.525858 12 N s 546 -3.521356 23 H s 223 -3.490722 9 C s Vector 342 Occ=0.000000D+00 E= 2.790360D+00 MO Center= 3.3D-02, 1.0D+00, 8.8D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.379480 11 C s 223 5.343425 9 C s 238 5.085924 9 C dxy 97 -4.679720 4 C s 314 -4.504159 12 N s 209 3.996907 8 C dxy 257 3.892000 10 C px 252 -3.354543 10 C s 195 -3.249528 8 C px 372 3.082239 14 O s Vector 343 Occ=0.000000D+00 E= 2.804444D+00 MO Center= -5.4D-01, -1.9D+00, -1.7D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.867628 2 N s 281 -5.010162 11 C s 39 4.065301 2 N s 430 -3.831956 16 N s 72 -3.477265 3 O s 14 -2.990961 1 O s 98 2.737290 4 C px 128 -2.734363 5 C py 283 -2.700345 11 C py 112 2.436861 4 C dxy Vector 344 Occ=0.000000D+00 E= 2.832626D+00 MO Center= 1.7D+00, 1.4D-01, 6.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.570560 12 N s 310 4.715355 12 N s 430 -4.573985 16 N s 426 -3.868509 16 N s 223 -3.413537 9 C s 97 3.310786 4 C s 253 -3.157429 10 C px 372 -3.098150 14 O s 282 3.081301 11 C px 277 2.776536 11 C s Vector 345 Occ=0.000000D+00 E= 2.849387D+00 MO Center= 7.5D-01, 6.3D-03, 3.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.689293 9 C s 97 -5.013458 4 C s 267 -4.142535 10 C dxy 169 -4.117850 7 C s 194 -3.587037 8 C s 39 3.412808 2 N s 314 -3.393608 12 N s 430 -3.372906 16 N s 219 -3.193640 9 C s 310 -3.131892 12 N s Vector 346 Occ=0.000000D+00 E= 2.903570D+00 MO Center= -4.0D-01, -7.3D-02, -2.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.714913 7 C s 43 5.697527 2 N s 397 5.240881 15 O s 130 -4.687488 5 C s 39 4.398087 2 N s 281 -4.201013 11 C s 102 4.036931 4 C px 225 -3.947597 9 C py 133 3.882522 5 C pz 72 -3.828866 3 O s Vector 347 Occ=0.000000D+00 E= 2.931648D+00 MO Center= -8.8D-01, 9.1D-01, -6.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.006507 5 C s 426 5.124465 16 N s 169 5.077466 7 C s 397 -4.351708 15 O s 430 3.442986 16 N s 223 -3.269113 9 C s 133 3.194766 5 C pz 130 -2.904926 5 C s 488 -2.505352 18 O s 525 2.469830 21 H s Vector 348 Occ=0.000000D+00 E= 2.949799D+00 MO Center= -3.8D-02, -1.0D-02, -2.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.382138 5 C s 169 -5.187567 7 C s 430 -4.705064 16 N s 224 4.626678 9 C px 281 -3.821078 11 C s 195 3.740100 8 C px 397 3.700159 15 O s 199 -3.593159 8 C px 130 3.358082 5 C s 133 -3.180247 5 C pz Vector 349 Occ=0.000000D+00 E= 2.981648D+00 MO Center= -3.9D-01, -1.4D-01, -8.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.423188 5 C s 281 -7.801017 11 C s 98 5.976465 4 C px 194 -5.908897 8 C s 196 4.520293 8 C py 169 -4.048257 7 C s 282 4.027945 11 C px 430 -3.253328 16 N s 130 3.233052 5 C s 195 3.055016 8 C px Vector 350 Occ=0.000000D+00 E= 3.020836D+00 MO Center= 2.9D-01, 7.7D-02, -1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.005131 5 C s 223 -3.799172 9 C s 43 -2.988963 2 N s 195 2.690669 8 C px 397 2.539701 15 O s 97 -2.396276 4 C s 98 2.316217 4 C px 426 2.324500 16 N s 254 2.218387 10 C py 296 -2.039342 11 C dxy Vector 351 Occ=0.000000D+00 E= 3.030050D+00 MO Center= -8.5D-02, -1.3D-01, -5.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.299025 5 C s 97 -6.155195 4 C s 430 -4.452493 16 N s 281 4.166135 11 C s 252 -4.142822 10 C s 132 3.388954 5 C py 488 2.738583 18 O s 128 -2.706784 5 C py 426 -2.613353 16 N s 99 -2.584370 4 C py Vector 352 Occ=0.000000D+00 E= 3.042543D+00 MO Center= -1.2D-01, 1.2D+00, 4.5D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.180775 9 C s 546 -4.752813 23 H s 430 3.072616 16 N s 545 2.544315 23 H s 254 -2.491919 10 C py 99 2.010066 4 C py 128 1.946714 5 C py 455 -1.907739 17 O s 225 -1.850651 9 C py 310 -1.776772 12 N s Vector 353 Occ=0.000000D+00 E= 3.051110D+00 MO Center= 2.4D-02, 6.0D-01, 7.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.853487 11 C s 546 3.582759 23 H s 132 -3.116838 5 C py 283 3.110718 11 C py 254 2.809325 10 C py 39 -2.446265 2 N s 194 -2.316165 8 C s 98 -2.193659 4 C px 432 -2.189914 16 N py 545 -2.163161 23 H s Vector 354 Occ=0.000000D+00 E= 3.074446D+00 MO Center= -4.4D-01, -3.0D-02, -1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.654853 7 C s 126 -7.084211 5 C s 194 5.247545 8 C s 281 5.128110 11 C s 130 -4.151608 5 C s 98 -3.725030 4 C px 515 3.393099 20 H s 43 3.358632 2 N s 430 3.120267 16 N s 39 -3.080789 2 N s Vector 355 Occ=0.000000D+00 E= 3.142585D+00 MO Center= -6.3D-02, 2.0D-01, -1.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.187220 9 C s 281 4.395716 11 C s 252 -3.615771 10 C s 14 -3.238102 1 O s 97 -2.861619 4 C s 253 2.742375 10 C px 147 2.606630 6 H s 44 2.494162 2 N px 286 2.489649 11 C px 455 -2.131183 17 O s Vector 356 Occ=0.000000D+00 E= 3.162189D+00 MO Center= -2.5D-01, -3.7D-01, -3.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.409547 4 C s 281 -4.238623 11 C s 194 3.634565 8 C s 372 2.937782 14 O s 535 -2.623255 22 H s 310 2.462927 12 N s 147 -2.420445 6 H s 316 2.377784 12 N py 253 -2.324233 10 C px 277 2.252053 11 C s Vector 357 Occ=0.000000D+00 E= 3.185262D+00 MO Center= 7.9D-02, -7.4D-02, -1.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.439393 11 C s 316 -2.118864 12 N py 254 2.092317 10 C py 126 -2.030918 5 C s 343 1.710675 13 O s 252 -1.617607 10 C s 372 -1.573076 14 O s 283 1.547680 11 C py 515 -1.451785 20 H s 224 -1.444268 9 C px Vector 358 Occ=0.000000D+00 E= 3.208460D+00 MO Center= -4.9D-01, -1.4D-01, -4.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.858053 5 C s 97 -8.197700 4 C s 194 -7.058644 8 C s 252 -6.531068 10 C s 281 6.498568 11 C s 283 4.034707 11 C py 223 3.749121 9 C s 99 -3.569669 4 C py 14 -3.464127 1 O s 165 3.424666 7 C s Vector 359 Occ=0.000000D+00 E= 3.293250D+00 MO Center= -9.4D-01, -1.6D-02, -9.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.169728 11 C s 430 -4.048277 16 N s 147 -3.304282 6 H s 252 -3.138660 10 C s 165 -2.907899 7 C s 455 -2.775871 17 O s 127 -2.662497 5 C px 169 -2.522798 7 C s 223 2.512862 9 C s 199 -2.335531 8 C px Vector 360 Occ=0.000000D+00 E= 3.304824D+00 MO Center= -7.0D-01, 1.3D-01, -7.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.595716 16 N s 43 -5.261457 2 N s 459 -4.002647 17 O s 72 3.825089 3 O s 455 3.400041 17 O s 97 -2.961054 4 C s 200 -2.915568 8 C py 68 -2.716126 3 O s 223 2.481540 9 C s 488 -2.454829 18 O s Vector 361 Occ=0.000000D+00 E= 3.305815D+00 MO Center= -3.4D-01, -4.4D-01, -8.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.824742 5 C s 165 -4.659741 7 C s 43 4.313459 2 N s 430 3.236729 16 N s 515 2.809833 20 H s 10 2.534711 1 O s 372 -2.513823 14 O s 397 2.506059 15 O s 72 -2.491999 3 O s 314 2.461843 12 N s Vector 362 Occ=0.000000D+00 E= 3.339243D+00 MO Center= -1.7D-03, 7.3D-01, -8.2D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.278919 16 N s 343 7.807230 13 O s 314 -6.864574 12 N s 455 6.531065 17 O s 459 -6.523359 17 O s 126 5.313135 5 C s 43 5.005507 2 N s 339 -4.968512 13 O s 14 -4.594112 1 O s 10 3.669864 1 O s Vector 363 Occ=0.000000D+00 E= 3.343390D+00 MO Center= 7.8D-02, -7.1D-01, -5.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.390639 2 N s 314 -6.934532 12 N s 14 -5.031731 1 O s 10 4.923325 1 O s 372 4.224326 14 O s 368 -3.944561 14 O s 339 -3.254508 13 O s 343 3.268814 13 O s 72 -3.172416 3 O s 68 2.892608 3 O s Vector 364 Occ=0.000000D+00 E= 3.372220D+00 MO Center= -2.3D-01, 3.2D-01, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 7.781780 17 O s 72 7.093939 3 O s 455 -6.888275 17 O s 343 6.438417 13 O s 68 -5.868550 3 O s 430 -5.885018 16 N s 314 -5.536835 12 N s 339 -5.048943 13 O s 43 -4.595623 2 N s 126 3.136907 5 C s Vector 365 Occ=0.000000D+00 E= 3.389976D+00 MO Center= -3.0D-01, -1.3D+00, -1.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.503858 1 O s 72 -9.661498 3 O s 44 -6.863309 2 N px 10 -6.291869 1 O s 68 6.274473 3 O s 488 -5.484539 18 O s 459 5.419819 17 O s 126 4.637620 5 C s 169 -4.587366 7 C s 45 4.289370 2 N py Vector 366 Occ=0.000000D+00 E= 3.394046D+00 MO Center= -8.4D-01, 5.7D-01, -2.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.302675 18 O s 484 -8.278233 18 O s 72 -7.180877 3 O s 430 -6.457501 16 N s 68 5.740686 3 O s 397 -5.217918 15 O s 43 5.091814 2 N s 431 4.908544 16 N px 44 -4.073410 2 N px 459 -3.548569 17 O s Vector 367 Occ=0.000000D+00 E= 3.398672D+00 MO Center= 1.4D+00, -1.3D-01, 5.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 12.191519 13 O s 372 -11.069924 14 O s 316 -9.880861 12 N py 339 -8.684869 13 O s 488 7.694041 18 O s 368 7.447709 14 O s 14 7.301369 1 O s 10 -5.541166 1 O s 484 -5.552738 18 O s 72 -5.292007 3 O s Vector 368 Occ=0.000000D+00 E= 3.409569D+00 MO Center= 4.0D-01, -2.0D-01, 1.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.517540 5 C s 372 7.351147 14 O s 314 -7.156192 12 N s 368 -6.808584 14 O s 484 -6.732285 18 O s 488 6.666509 18 O s 72 5.666896 3 O s 281 5.461797 11 C s 68 -4.411631 3 O s 196 4.381708 8 C py Vector 369 Occ=0.000000D+00 E= 3.419213D+00 MO Center= -2.9D-01, -2.9D-01, -1.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.125620 17 O s 455 -5.963789 17 O s 430 -5.392500 16 N s 488 -4.659429 18 O s 72 -4.520528 3 O s 432 -4.187348 16 N py 68 3.839956 3 O s 169 -3.793847 7 C s 343 3.687585 13 O s 316 -3.661359 12 N py Vector 370 Occ=0.000000D+00 E= 3.438668D+00 MO Center= 2.3D-01, 3.7D-01, 3.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 4.128628 13 O s 223 4.077771 9 C s 397 3.638360 15 O s 225 -3.289009 9 C py 43 3.270124 2 N s 339 -3.260705 13 O s 459 3.268030 17 O s 314 -3.185144 12 N s 132 -3.157681 5 C py 126 -2.947447 5 C s Vector 371 Occ=0.000000D+00 E= 3.446038D+00 MO Center= 2.4D-01, -7.3D-01, 7.9D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.296761 1 O s 281 6.478442 11 C s 10 -5.744724 1 O s 43 -5.667665 2 N s 372 5.474581 14 O s 314 -5.128970 12 N s 103 -3.761440 4 C py 223 3.447951 9 C s 368 -3.387831 14 O s 97 -3.306555 4 C s Vector 372 Occ=0.000000D+00 E= 3.472436D+00 MO Center= 2.7D-01, 3.2D-01, 7.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 9.887739 15 O s 194 -8.027487 8 C s 225 -5.303537 9 C py 281 5.102607 11 C s 252 -4.908648 10 C s 430 4.791930 16 N s 223 4.520179 9 C s 459 -4.059517 17 O s 196 3.946998 8 C py 43 -3.775369 2 N s Vector 373 Occ=0.000000D+00 E= 3.480309D+00 MO Center= 6.1D-01, -1.2D-01, 1.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.035975 5 C s 314 5.013241 12 N s 252 -4.578678 10 C s 196 4.403306 8 C py 459 -4.086574 17 O s 343 -3.924256 13 O s 484 -3.917842 18 O s 194 -3.565202 8 C s 397 3.433896 15 O s 488 3.427804 18 O s Vector 374 Occ=0.000000D+00 E= 3.502399D+00 MO Center= -1.9D-01, -4.3D-01, -3.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.113910 4 C s 281 -7.002328 11 C s 252 6.652939 10 C s 283 -4.957518 11 C py 430 -4.557939 16 N s 99 4.439193 4 C py 397 -3.808869 15 O s 254 -3.491304 10 C py 253 -3.352761 10 C px 194 3.219144 8 C s Vector 375 Occ=0.000000D+00 E= 3.510077D+00 MO Center= -2.2D-01, 8.3D-02, -1.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.592158 16 N s 223 -3.713599 9 C s 43 -3.595874 2 N s 372 3.611655 14 O s 488 -3.475282 18 O s 397 -3.436607 15 O s 195 3.381931 8 C px 200 -3.188312 8 C py 224 3.058668 9 C px 14 3.007134 1 O s Vector 376 Occ=0.000000D+00 E= 3.541985D+00 MO Center= -1.8D-01, -6.7D-02, -3.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.729627 5 C s 165 -8.352199 7 C s 169 -8.359547 7 C s 281 -5.598632 11 C s 130 4.269913 5 C s 223 -4.204853 9 C s 133 -3.123827 5 C pz 168 -2.811345 7 C pz 430 -2.577105 16 N s 122 -2.557536 5 C s Vector 377 Occ=0.000000D+00 E= 3.562591D+00 MO Center= -3.7D-01, 7.0D-02, -2.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.193485 2 N s 281 -5.864564 11 C s 169 4.555449 7 C s 223 3.806573 9 C s 126 -3.730036 5 C s 165 3.697956 7 C s 314 2.812464 12 N s 283 -2.676721 11 C py 130 -2.463520 5 C s 102 2.405458 4 C px Vector 378 Occ=0.000000D+00 E= 3.583728D+00 MO Center= -2.1D-01, 6.9D-02, -5.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -6.936855 7 C s 126 6.417365 5 C s 165 -6.047754 7 C s 194 -4.805777 8 C s 223 4.270047 9 C s 97 -3.564690 4 C s 397 3.514995 15 O s 168 -2.935974 7 C pz 225 -2.938706 9 C py 314 -2.950249 12 N s Vector 379 Occ=0.000000D+00 E= 3.605675D+00 MO Center= -2.9D-02, -3.0D-01, -1.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.458665 5 C s 252 -11.211707 10 C s 97 -7.758589 4 C s 169 -6.929393 7 C s 281 5.385382 11 C s 283 4.875157 11 C py 253 4.715865 10 C px 225 -4.647555 9 C py 430 -4.430873 16 N s 165 -4.078566 7 C s Vector 380 Occ=0.000000D+00 E= 3.629294D+00 MO Center= 8.8D-02, -2.5D-01, -2.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.734956 5 C s 252 -5.671735 10 C s 169 -4.827887 7 C s 430 -3.953032 16 N s 43 -3.567808 2 N s 196 3.364569 8 C py 127 2.844219 5 C px 314 2.695146 12 N s 99 -2.636684 4 C py 130 2.556208 5 C s Vector 381 Occ=0.000000D+00 E= 3.644755D+00 MO Center= 1.8D-01, 8.8D-03, -1.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.824588 8 C s 128 -3.437807 5 C py 97 -2.776228 4 C s 430 -2.356375 16 N s 99 -1.748234 4 C py 98 1.657815 4 C px 225 1.546937 9 C py 195 -1.532636 8 C px 455 -1.441052 17 O s 459 1.426318 17 O s Vector 382 Occ=0.000000D+00 E= 3.664856D+00 MO Center= 1.2D-01, 5.2D-01, -7.1D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.547771 9 C s 314 -5.165369 12 N s 97 -3.678196 4 C s 127 3.068443 5 C px 257 2.905231 10 C px 430 -2.747708 16 N s 165 2.698128 7 C s 195 -2.672606 8 C px 99 -2.580084 4 C py 169 2.468847 7 C s Vector 383 Occ=0.000000D+00 E= 3.672149D+00 MO Center= -2.3D-01, -5.4D-03, -3.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -3.812586 11 C s 97 3.558174 4 C s 98 3.233045 4 C px 127 -3.209845 5 C px 426 2.944545 16 N s 223 -2.358186 9 C s 194 2.242612 8 C s 252 2.198333 10 C s 282 2.075394 11 C px 525 -1.968110 21 H s Vector 384 Occ=0.000000D+00 E= 3.677114D+00 MO Center= 9.9D-02, 9.3D-02, -1.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 4.901088 7 C s 97 -4.198070 4 C s 169 3.909937 7 C s 43 2.511422 2 N s 129 2.465147 5 C pz 195 2.428497 8 C px 14 -2.329114 1 O s 194 -2.129486 8 C s 168 2.033885 7 C pz 10 1.954141 1 O s Vector 385 Occ=0.000000D+00 E= 3.695677D+00 MO Center= 1.8D-01, -3.5D-01, -1.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.071124 10 C s 126 -5.988867 5 C s 281 -4.289206 11 C s 165 -3.448869 7 C s 14 -2.950821 1 O s 194 2.893532 8 C s 253 -2.773545 10 C px 283 -2.749334 11 C py 129 -2.569482 5 C pz 254 -2.363600 10 C py Vector 386 Occ=0.000000D+00 E= 3.700817D+00 MO Center= -6.2D-01, -4.8D-02, -9.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.481407 7 C s 169 4.695586 7 C s 39 3.326543 2 N s 314 -3.324201 12 N s 129 2.786705 5 C pz 196 2.768858 8 C py 97 -2.495226 4 C s 130 -2.419786 5 C s 99 2.358860 4 C py 505 -2.198766 19 H s Vector 387 Occ=0.000000D+00 E= 3.715128D+00 MO Center= 2.4D-01, 1.2D-01, -6.3D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.611930 5 C s 252 -3.477330 10 C s 194 -2.649316 8 C s 225 -2.524960 9 C py 397 2.208936 15 O s 253 2.164815 10 C px 165 -1.835014 7 C s 169 -1.836525 7 C s 98 1.702368 4 C px 196 1.600850 8 C py Vector 388 Occ=0.000000D+00 E= 3.722257D+00 MO Center= -5.5D-01, -1.3D-01, -1.0D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.401307 4 C s 194 3.686062 8 C s 165 -3.646382 7 C s 430 -2.969674 16 N s 426 -2.694735 16 N s 126 -2.656595 5 C s 223 -2.656868 9 C s 515 -2.547508 20 H s 129 -2.417133 5 C pz 169 -2.293981 7 C s Vector 389 Occ=0.000000D+00 E= 3.736022D+00 MO Center= 4.0D-02, -1.9D-01, -2.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -3.278547 9 C s 127 3.005593 5 C px 194 -2.818607 8 C s 430 2.808604 16 N s 169 2.743363 7 C s 254 2.502667 10 C py 147 2.433846 6 H s 252 2.189102 10 C s 165 2.089768 7 C s 282 2.054720 11 C px Vector 390 Occ=0.000000D+00 E= 3.778666D+00 MO Center= -4.2D-01, -4.2D-02, -5.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.561791 10 C s 254 -3.231460 10 C py 283 -3.053842 11 C py 282 -2.330931 11 C px 314 -2.198797 12 N s 281 -2.053952 11 C s 99 1.958368 4 C py 257 1.967923 10 C px 196 1.933522 8 C py 39 1.721293 2 N s Vector 391 Occ=0.000000D+00 E= 3.785074D+00 MO Center= -9.2D-01, -2.0D-02, -1.4D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 3.575250 5 C px 430 2.781287 16 N s 166 -2.739437 7 C px 43 2.608701 2 N s 488 -2.343929 18 O s 223 -2.087308 9 C s 515 1.920682 20 H s 147 1.702304 6 H s 148 1.700256 6 H s 72 -1.685108 3 O s Vector 392 Occ=0.000000D+00 E= 3.796585D+00 MO Center= -6.6D-01, -3.1D-01, -1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 4.274387 5 C py 126 2.856712 5 C s 195 2.123656 8 C px 167 -2.035558 7 C py 180 1.965901 7 C dxy 196 1.949112 8 C py 223 -1.863006 9 C s 484 -1.649391 18 O s 43 -1.544665 2 N s 281 1.494864 11 C s Vector 393 Occ=0.000000D+00 E= 3.815345D+00 MO Center= -3.8D-01, 2.1D-01, -3.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 5.455635 8 C px 98 -4.375549 4 C px 281 3.871508 11 C s 223 -3.624962 9 C s 224 3.489366 9 C px 194 3.247270 8 C s 282 -3.222949 11 C px 128 2.891593 5 C py 97 -2.791869 4 C s 197 2.732301 8 C pz Vector 394 Occ=0.000000D+00 E= 3.825581D+00 MO Center= -8.7D-02, -4.7D-01, -1.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.564354 9 C s 252 -6.366902 10 C s 194 -4.698987 8 C s 97 3.395650 4 C s 225 -3.254149 9 C py 253 3.162613 10 C px 397 3.038742 15 O s 283 2.722623 11 C py 196 2.658085 8 C py 267 -2.558679 10 C dxy Vector 395 Occ=0.000000D+00 E= 3.832588D+00 MO Center= -5.6D-01, 5.1D-02, -6.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 6.307577 5 C py 97 4.873037 4 C s 126 -3.725182 5 C s 194 -3.457660 8 C s 99 3.379828 4 C py 98 -3.334496 4 C px 430 3.269553 16 N s 196 3.166463 8 C py 283 -2.580263 11 C py 223 -2.105818 9 C s Vector 396 Occ=0.000000D+00 E= 3.863246D+00 MO Center= -4.1D-01, -3.5D-01, -4.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.463096 4 C s 126 -5.370819 5 C s 535 -3.053980 22 H s 99 3.037136 4 C py 128 2.339836 5 C py 129 -2.288567 5 C pz 525 2.186941 21 H s 147 2.100103 6 H s 225 2.109287 9 C py 277 1.972772 11 C s Vector 397 Occ=0.000000D+00 E= 3.879480D+00 MO Center= -3.8D-01, -1.6D-01, -6.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.223015 9 C s 194 -5.374537 8 C s 281 -4.188836 11 C s 126 3.741040 5 C s 252 -3.012943 10 C s 254 -2.850907 10 C py 97 2.573742 4 C s 183 2.217373 7 C dyz 296 -2.188580 11 C dxy 505 -2.176183 19 H s Vector 398 Occ=0.000000D+00 E= 3.896355D+00 MO Center= -4.8D-01, -1.7D-01, -3.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.356111 5 C s 252 -6.717284 10 C s 194 -5.064107 8 C s 223 4.077535 9 C s 225 -3.556911 9 C py 281 3.215451 11 C s 196 3.108290 8 C py 97 -2.781104 4 C s 122 -2.498868 5 C s 397 2.376945 15 O s Vector 399 Occ=0.000000D+00 E= 3.916010D+00 MO Center= -5.4D-01, 1.0D-01, -2.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.775364 7 C s 194 7.370147 8 C s 126 -5.827699 5 C s 223 -5.522481 9 C s 133 4.034877 5 C pz 97 3.860250 4 C s 130 -3.481188 5 C s 129 -2.603859 5 C pz 225 2.528611 9 C py 253 -2.367087 10 C px Vector 400 Occ=0.000000D+00 E= 3.923597D+00 MO Center= -7.5D-02, 3.6D-01, -4.2D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.051269 5 C s 97 7.445686 4 C s 169 7.046569 7 C s 194 6.050078 8 C s 397 3.991812 15 O s 130 -3.748966 5 C s 133 3.323681 5 C pz 99 2.956540 4 C py 225 -2.847114 9 C py 426 -2.796227 16 N s Vector 401 Occ=0.000000D+00 E= 3.941059D+00 MO Center= -6.3D-01, 3.6D-01, -9.5D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 2.613806 8 C px 223 -2.615415 9 C s 43 1.998281 2 N s 430 -2.005236 16 N s 200 1.957678 8 C py 201 -1.868936 8 C pz 252 1.788477 10 C s 426 1.738626 16 N s 224 1.703801 9 C px 98 -1.689152 4 C px Vector 402 Occ=0.000000D+00 E= 3.972045D+00 MO Center= 2.0D-01, 1.6D+00, 4.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.740732 10 C px 194 1.540320 8 C s 112 1.396016 4 C dxy 287 -1.402087 11 C py 122 1.353146 5 C s 314 -1.309875 12 N s 296 1.299868 11 C dxy 267 1.192416 10 C dxy 98 1.178705 4 C px 128 -1.113129 5 C py Vector 403 Occ=0.000000D+00 E= 3.987208D+00 MO Center= -1.9D-01, -2.1D-01, -2.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.324613 5 C s 97 -9.868515 4 C s 194 -9.878844 8 C s 252 -9.711566 10 C s 223 9.343370 9 C s 281 7.009060 11 C s 169 -6.592839 7 C s 225 -6.579195 9 C py 397 4.564899 15 O s 253 4.470829 10 C px Vector 404 Occ=0.000000D+00 E= 3.995552D+00 MO Center= 4.2D-01, 2.5D-01, -4.3D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.074334 9 C s 194 -2.752804 8 C s 112 -2.298515 4 C dxy 283 2.143950 11 C py 267 -2.115786 10 C dxy 225 2.091332 9 C py 195 -2.056387 8 C px 43 -1.708128 2 N s 212 -1.672025 8 C dyz 397 -1.668399 15 O s Vector 405 Occ=0.000000D+00 E= 3.999903D+00 MO Center= -2.2D-01, 5.4D-02, -3.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.342540 4 C s 126 -4.366432 5 C s 169 2.260491 7 C s 122 2.225518 5 C s 194 2.235099 8 C s 269 -2.197593 10 C dyy 145 2.103151 5 C dzz 238 -1.990862 9 C dxy 546 -1.779849 23 H s 112 1.719401 4 C dxy Vector 406 Occ=0.000000D+00 E= 4.014802D+00 MO Center= -1.0D+00, -6.6D-02, -2.3D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.847556 11 C s 132 3.400001 5 C py 426 2.355845 16 N s 195 2.165303 8 C px 98 -2.013752 4 C px 39 -1.997024 2 N s 430 -1.980164 16 N s 97 -1.914346 4 C s 128 1.919113 5 C py 126 1.607721 5 C s Vector 407 Occ=0.000000D+00 E= 4.030033D+00 MO Center= -3.4D-01, 2.6D-01, -4.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.438811 8 C s 126 -5.522048 5 C s 223 -5.546915 9 C s 252 4.507489 10 C s 128 -3.164947 5 C py 296 2.506800 11 C dxy 254 2.470811 10 C py 144 -2.312110 5 C dyz 112 2.299174 4 C dxy 269 -2.068817 10 C dyy Vector 408 Occ=0.000000D+00 E= 4.078429D+00 MO Center= -4.8D-01, -1.6D-01, -7.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.415523 7 C s 194 -3.095231 8 C s 238 -2.692406 9 C dxy 147 -2.617208 6 H s 269 -2.368516 10 C dyy 169 -2.253199 7 C s 142 -2.019339 5 C dxz 397 1.947656 15 O s 122 1.832696 5 C s 209 -1.830698 8 C dxy Vector 409 Occ=0.000000D+00 E= 4.085085D+00 MO Center= -2.8D-01, -4.4D-02, -2.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.172691 11 C s 238 3.131267 9 C dxy 296 3.020201 11 C dxy 112 2.991726 4 C dxy 252 -2.989522 10 C s 196 2.829727 8 C py 97 -2.755684 4 C s 427 -2.346444 16 N px 10 -2.295040 1 O s 40 2.120950 2 N px Vector 410 Occ=0.000000D+00 E= 4.113017D+00 MO Center= 6.7D-01, -1.3D+00, 1.2D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.133490 7 C s 169 2.537296 7 C s 281 2.252270 11 C s 194 -2.197161 8 C s 254 1.878791 10 C py 130 -1.817647 5 C s 97 -1.530012 4 C s 267 1.462676 10 C dxy 126 1.421230 5 C s 133 1.346316 5 C pz Vector 411 Occ=0.000000D+00 E= 4.139649D+00 MO Center= 3.3D-01, -2.2D-01, 5.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.905756 10 C s 238 -2.798948 9 C dxy 169 -2.311466 7 C s 281 -2.021768 11 C s 241 -1.926322 9 C dyz 397 1.827740 15 O s 254 -1.729189 10 C py 93 1.650675 4 C s 111 1.650495 4 C dxx 194 1.582033 8 C s Vector 412 Occ=0.000000D+00 E= 4.159779D+00 MO Center= -9.0D-01, -5.9D-02, -1.1D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.193442 11 C s 97 -4.343950 4 C s 223 -3.530868 9 C s 128 2.330642 5 C py 98 -2.250591 4 C px 535 2.059396 22 H s 277 -2.033797 11 C s 194 2.020589 8 C s 169 -1.898384 7 C s 144 1.882781 5 C dyz Vector 413 Occ=0.000000D+00 E= 4.171048D+00 MO Center= -5.3D-01, -3.2D-01, -8.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 2.960877 10 C py 281 2.870622 11 C s 296 2.633454 11 C dxy 535 2.557861 22 H s 169 -2.180888 7 C s 194 -2.186575 8 C s 223 -1.936542 9 C s 224 -1.926466 9 C px 93 -1.686377 4 C s 299 1.652978 11 C dyz Vector 414 Occ=0.000000D+00 E= 4.211299D+00 MO Center= -3.3D-01, 7.7D-03, -5.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.657460 5 C s 223 -6.786224 9 C s 195 4.781050 8 C px 224 4.384475 9 C px 194 4.335961 8 C s 277 -3.550935 11 C s 269 3.504080 10 C dyy 93 3.322087 4 C s 98 3.176957 4 C px 295 -3.122550 11 C dxx Vector 415 Occ=0.000000D+00 E= 4.244534D+00 MO Center= -4.0D-01, -2.2D-01, -8.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 3.979373 22 H s 223 3.390828 9 C s 194 -3.256550 8 C s 298 -3.249546 11 C dyy 277 -2.971722 11 C s 281 2.938318 11 C s 296 2.630787 11 C dxy 252 -2.569001 10 C s 219 -2.065646 9 C s 126 2.032502 5 C s Vector 416 Occ=0.000000D+00 E= 4.246042D+00 MO Center= -2.0D-01, 3.4D-02, -7.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.923640 11 C s 252 -7.360914 10 C s 223 7.081195 9 C s 126 -4.774692 5 C s 277 -3.852085 11 C s 97 -3.750088 4 C s 269 3.072790 10 C dyy 98 -2.697955 4 C px 282 -2.584915 11 C px 295 -2.580409 11 C dxx Vector 417 Occ=0.000000D+00 E= 4.276468D+00 MO Center= -2.7D-01, -1.4D-01, -1.1D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.652918 11 C s 426 -1.878598 16 N s 223 -1.611298 9 C s 252 -1.575444 10 C s 266 1.553770 10 C dxx 208 -1.390118 8 C dxx 167 -1.321163 7 C py 126 1.310478 5 C s 298 -1.265534 11 C dyy 128 1.259205 5 C py Vector 418 Occ=0.000000D+00 E= 4.289716D+00 MO Center= -1.2D+00, -1.3D-01, -1.9D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.632061 5 C s 97 -3.087208 4 C s 252 -3.088347 10 C s 430 2.696674 16 N s 165 2.607423 7 C s 169 2.135115 7 C s 196 2.053157 8 C py 296 -2.034232 11 C dxy 166 1.768934 7 C px 130 -1.747085 5 C s Vector 419 Occ=0.000000D+00 E= 4.296336D+00 MO Center= -5.5D-01, 2.3D-02, -1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 3.818010 22 H s 298 -3.008557 11 C dyy 252 2.883224 10 C s 169 2.859239 7 C s 209 2.763753 8 C dxy 127 -2.569762 5 C px 296 2.507387 11 C dxy 128 -2.443423 5 C py 190 2.237481 8 C s 97 2.168787 4 C s Vector 420 Occ=0.000000D+00 E= 4.307676D+00 MO Center= -3.5D-01, -1.9D-02, -1.0D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.975954 10 C s 194 -2.942121 8 C s 209 -1.901987 8 C dxy 535 1.855526 22 H s 248 -1.586869 10 C s 296 1.590957 11 C dxy 112 1.458539 4 C dxy 281 -1.442040 11 C s 169 1.430166 7 C s 97 1.409992 4 C s Vector 421 Occ=0.000000D+00 E= 4.343039D+00 MO Center= -2.1D-01, -2.3D-01, -2.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -5.815128 11 C s 97 5.527644 4 C s 223 3.755681 9 C s 194 -2.367804 8 C s 252 -2.201008 10 C s 426 2.126468 16 N s 248 1.849310 10 C s 282 1.853761 11 C px 401 -1.847550 15 O s 98 1.820418 4 C px Vector 422 Occ=0.000000D+00 E= 4.359622D+00 MO Center= -6.6D-01, 4.3D-02, -4.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 10.799088 10 C s 194 7.884182 8 C s 223 -7.914556 9 C s 126 -7.612929 5 C s 281 -7.525451 11 C s 97 6.490331 4 C s 99 3.596943 4 C py 196 -3.510261 8 C py 225 3.508464 9 C py 127 -3.347906 5 C px Vector 423 Occ=0.000000D+00 E= 4.382796D+00 MO Center= 3.8D-01, 1.2D+00, 2.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 4.397693 23 H s 401 -3.273339 15 O s 254 -2.958428 10 C py 224 2.891770 9 C px 459 -2.189758 17 O s 282 -1.812791 11 C px 397 -1.805491 15 O s 238 1.774977 9 C dxy 252 -1.641521 10 C s 223 1.611111 9 C s Vector 424 Occ=0.000000D+00 E= 4.397639D+00 MO Center= -2.8D-01, 1.9D-01, 5.3D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 2.972301 10 C s 194 -2.491550 8 C s 128 2.329955 5 C py 266 1.518828 10 C dxx 240 -1.412405 9 C dyy 316 1.353682 12 N py 169 1.334963 7 C s 238 -1.330966 9 C dxy 14 -1.294790 1 O s 455 1.243373 17 O s Vector 425 Occ=0.000000D+00 E= 4.432393D+00 MO Center= -6.9D-01, 2.4D-01, -1.1D+00, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.392488 5 C s 97 7.859082 4 C s 281 -4.015755 11 C s 99 3.602443 4 C py 165 -3.616767 7 C s 194 3.383484 8 C s 127 -3.366350 5 C px 252 3.163903 10 C s 169 -2.903850 7 C s 546 2.817488 23 H s Vector 426 Occ=0.000000D+00 E= 4.448535D+00 MO Center= -7.5D-02, 9.6D-01, -1.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.568857 9 C s 252 -4.260117 10 C s 281 3.711334 11 C s 194 -3.223779 8 C s 269 -2.807656 10 C dyy 129 2.601971 5 C pz 97 -2.392101 4 C s 237 2.171931 9 C dxx 225 -2.089134 9 C py 296 2.010384 11 C dxy Vector 427 Occ=0.000000D+00 E= 4.460482D+00 MO Center= -1.1D+00, 3.8D-01, -4.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.982231 8 C s 128 -5.541811 5 C py 223 -5.053727 9 C s 97 -4.701490 4 C s 196 -3.456998 8 C py 225 2.930643 9 C py 99 -2.729488 4 C py 488 2.357143 18 O s 238 -2.332738 9 C dxy 431 2.233233 16 N px Vector 428 Occ=0.000000D+00 E= 4.525639D+00 MO Center= -1.2D+00, 2.8D-01, -3.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.272076 5 C s 97 -6.964643 4 C s 194 -6.142551 8 C s 252 -5.204122 10 C s 196 4.941754 8 C py 129 4.341952 5 C pz 223 4.230263 9 C s 127 3.655776 5 C px 122 -3.633818 5 C s 99 -3.528455 4 C py Vector 429 Occ=0.000000D+00 E= 4.561730D+00 MO Center= -5.8D-01, 5.3D-02, -1.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.317743 8 C s 224 4.041812 9 C px 254 -3.489794 10 C py 223 -3.256000 9 C s 128 3.159176 5 C py 98 -3.014152 4 C px 126 -2.976716 5 C s 238 -2.967997 9 C dxy 195 2.621729 8 C px 282 -2.467630 11 C px Vector 430 Occ=0.000000D+00 E= 4.583510D+00 MO Center= 1.2D+00, -4.6D-01, 4.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.887644 5 C s 225 -3.859195 9 C py 196 3.123885 8 C py 281 -3.130148 11 C s 254 -2.925265 10 C py 224 2.774836 9 C px 267 2.759602 10 C dxy 316 -2.643201 12 N py 343 2.120433 13 O s 372 -2.082794 14 O s Vector 431 Occ=0.000000D+00 E= 4.614005D+00 MO Center= 7.4D-03, -1.2D-01, -7.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.991087 4 C s 252 -3.897261 10 C s 254 3.023450 10 C py 282 2.789409 11 C px 238 2.704619 9 C dxy 126 2.546363 5 C s 283 2.503551 11 C py 269 2.360373 10 C dyy 98 2.295164 4 C px 224 -2.217772 9 C px Vector 432 Occ=0.000000D+00 E= 4.649377D+00 MO Center= 2.1D-01, -6.7D-01, 8.8D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 5.070798 11 C px 254 4.890921 10 C py 223 -3.809977 9 C s 97 3.452803 4 C s 112 3.188263 4 C dxy 98 3.009340 4 C px 283 2.865503 11 C py 238 -2.686997 9 C dxy 99 -2.600018 4 C py 397 2.415835 15 O s Vector 433 Occ=0.000000D+00 E= 4.712997D+00 MO Center= -2.1D-01, -6.0D-02, -2.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.655283 5 C s 281 7.520151 11 C s 194 -5.478106 8 C s 252 -4.983700 10 C s 296 -4.990089 11 C dxy 97 -4.442995 4 C s 209 3.191190 8 C dxy 122 -3.033654 5 C s 397 3.040345 15 O s 269 2.975437 10 C dyy Vector 434 Occ=0.000000D+00 E= 4.814394D+00 MO Center= -1.1D+00, -5.7D-01, -1.1D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.701485 5 C s 97 -3.299856 4 C s 194 -3.248887 8 C s 223 2.477003 9 C s 122 -2.360730 5 C s 169 2.298377 7 C s 238 2.305198 9 C dxy 281 2.299165 11 C s 209 2.201766 8 C dxy 269 2.066205 10 C dyy Vector 435 Occ=0.000000D+00 E= 4.841643D+00 MO Center= 8.1D-01, -1.5D-01, 1.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.885864 5 C s 535 3.897369 22 H s 298 -2.959911 11 C dyy 266 2.841874 10 C dxx 248 2.642608 10 C s 277 -2.297035 11 C s 430 2.306570 16 N s 281 -2.173474 11 C s 296 2.137498 11 C dxy 122 -2.117113 5 C s Vector 436 Occ=0.000000D+00 E= 4.880921D+00 MO Center= -1.2D+00, 1.4D-01, -2.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.128042 16 N s 126 -2.109142 5 C s 39 -2.030444 2 N s 114 1.885483 4 C dyy 296 1.844294 11 C dxy 535 1.814016 22 H s 211 -1.783899 8 C dyy 112 1.737957 4 C dxy 97 1.700741 4 C s 190 -1.654233 8 C s Vector 437 Occ=0.000000D+00 E= 4.930030D+00 MO Center= 7.2D-01, -1.7D-01, 1.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.201844 12 N s 426 -3.359970 16 N s 39 -2.126271 2 N s 112 1.759612 4 C dxy 97 1.717666 4 C s 269 -1.717453 10 C dyy 281 -1.682340 11 C s 296 1.657635 11 C dxy 196 1.644815 8 C py 194 1.619335 8 C s Vector 438 Occ=0.000000D+00 E= 4.973974D+00 MO Center= 1.3D+00, -2.2D-02, 5.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.216933 4 C s 223 -1.732198 9 C s 195 1.683801 8 C px 310 1.561940 12 N s 322 1.432595 12 N dyz 253 -1.409376 10 C px 328 -1.413123 12 N dyz 224 1.399884 9 C px 281 -1.383272 11 C s 426 1.248025 16 N s Vector 439 Occ=0.000000D+00 E= 4.986171D+00 MO Center= 3.4D-01, -9.2D-01, 1.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.254007 5 C s 281 -1.822511 11 C s 194 -1.201237 8 C s 254 -1.093451 10 C py 320 0.997784 12 N dxz 223 0.962845 9 C s 49 -0.928016 2 N dxz 55 0.902674 2 N dxz 98 0.879898 4 C px 326 -0.859995 12 N dxz Vector 440 Occ=0.000000D+00 E= 4.998972D+00 MO Center= 1.1D+00, -9.4D-01, 3.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -2.216864 11 C s 169 2.062821 7 C s 223 1.457768 9 C s 130 -1.255980 5 C s 254 -1.239192 10 C py 320 1.178263 12 N dxz 326 -1.119487 12 N dxz 224 1.097160 9 C px 310 0.833326 12 N s 43 0.824896 2 N s Vector 441 Occ=0.000000D+00 E= 5.015555D+00 MO Center= -2.8D-01, 1.0D+00, 1.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 1.671027 12 N s 126 1.518436 5 C s 281 -1.487076 11 C s 223 -1.375562 9 C s 98 1.223776 4 C px 194 1.208759 8 C s 39 1.121486 2 N s 436 -1.092626 16 N dxz 196 1.051716 8 C py 442 1.038612 16 N dxz Vector 442 Occ=0.000000D+00 E= 5.019061D+00 MO Center= -8.0D-01, -1.9D+00, -3.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.579550 2 N dyz 57 -1.446919 2 N dyz 223 -1.445721 9 C s 97 -1.169063 4 C s 126 1.117328 5 C s 254 0.975935 10 C py 113 -0.942577 4 C dxz 99 -0.885207 4 C py 525 -0.886372 21 H s 283 0.805585 11 C py Vector 443 Occ=0.000000D+00 E= 5.038006D+00 MO Center= -1.4D+00, 1.6D+00, -1.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 438 1.478700 16 N dyz 194 1.404121 8 C s 444 -1.367934 16 N dyz 128 1.189774 5 C py 43 -0.806333 2 N s 132 -0.776707 5 C py 210 0.760581 8 C dxz 441 0.757094 16 N dxy 208 -0.718870 8 C dxx 144 0.714490 5 C dyz Vector 444 Occ=0.000000D+00 E= 5.125858D+00 MO Center= 3.9D-01, -9.2D-01, 1.8D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.721215 4 C dxy 296 2.566778 11 C dxy 281 -2.447110 11 C s 126 -2.243357 5 C s 39 2.225610 2 N s 430 2.154733 16 N s 343 1.727231 13 O s 535 1.558773 22 H s 287 1.456430 11 C py 122 1.443568 5 C s Vector 445 Occ=0.000000D+00 E= 5.135320D+00 MO Center= -6.2D-01, 1.7D+00, 3.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.706426 5 C s 281 1.627593 11 C s 296 -1.482629 11 C dxy 112 -1.463434 4 C dxy 39 -1.227914 2 N s 454 -1.225388 17 O pz 14 1.041896 1 O s 287 -1.021489 11 C py 450 0.975841 17 O pz 43 -0.880447 2 N s Vector 446 Occ=0.000000D+00 E= 5.143102D+00 MO Center= 1.2D+00, -1.1D+00, 5.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.283644 5 C s 133 1.035391 5 C pz 194 1.027869 8 C s 372 0.978528 14 O s 316 0.927873 12 N py 223 -0.907776 9 C s 228 -0.840561 9 C px 367 -0.799278 14 O pz 9 0.771300 1 O pz 343 -0.751397 13 O s Vector 447 Occ=0.000000D+00 E= 5.149668D+00 MO Center= 1.1D+00, -9.0D-01, 3.6D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 1.389456 17 O s 39 1.317080 2 N s 257 1.296516 10 C px 267 -1.090420 10 C dxy 250 1.072548 10 C py 426 -1.061873 16 N s 126 1.014224 5 C s 430 -1.005610 16 N s 98 0.992752 4 C px 97 -0.920394 4 C s Vector 448 Occ=0.000000D+00 E= 5.155343D+00 MO Center= 2.0D+00, -8.8D-01, 7.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.772468 9 C s 426 -1.326620 16 N s 39 1.266184 2 N s 43 1.056373 2 N s 250 1.051919 10 C py 367 1.030448 14 O pz 194 1.019212 8 C s 238 1.010697 9 C dxy 267 -1.004635 10 C dxy 254 -0.986351 10 C py Vector 449 Occ=0.000000D+00 E= 5.160754D+00 MO Center= -1.7D+00, -6.8D-01, -7.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.375833 5 C py 103 1.183870 4 C py 14 -1.119334 1 O s 44 1.092437 2 N px 67 1.025190 3 O pz 98 -1.016086 4 C px 104 1.013484 4 C pz 43 0.929510 2 N s 72 0.922813 3 O s 431 -0.921638 16 N px Vector 450 Occ=0.000000D+00 E= 5.166382D+00 MO Center= 1.3D+00, 4.7D-01, 4.8D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.758473 2 N s 296 2.581022 11 C dxy 112 2.195371 4 C dxy 314 2.113130 12 N s 343 -1.760713 13 O s 97 -1.518766 4 C s 250 1.389980 10 C py 169 1.345160 7 C s 267 -1.282140 10 C dxy 115 1.268859 4 C dyz Vector 451 Occ=0.000000D+00 E= 5.174714D+00 MO Center= -1.9D+00, 3.9D-01, -7.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.197681 9 C s 316 -0.957418 12 N py 343 0.937232 13 O s 483 0.940921 18 O pz 147 0.913255 6 H s 169 0.826783 7 C s 126 0.819740 5 C s 238 0.807438 9 C dxy 127 0.781344 5 C px 479 -0.745802 18 O pz Vector 452 Occ=0.000000D+00 E= 5.179796D+00 MO Center= 8.0D-01, 5.5D-01, 4.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.010115 16 N s 223 -2.707380 9 C s 126 -2.566543 5 C s 238 -2.395700 9 C dxy 252 2.322701 10 C s 195 1.979282 8 C px 169 1.882709 7 C s 250 -1.772639 10 C py 267 1.779001 10 C dxy 254 -1.673028 10 C py Vector 453 Occ=0.000000D+00 E= 5.188088D+00 MO Center= -6.3D-01, -1.3D-01, -2.9D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 1.978699 11 C dxy 238 -1.814200 9 C dxy 169 1.674616 7 C s 130 -1.653317 5 C s 343 -1.550690 13 O s 223 -1.542695 9 C s 209 -1.451225 8 C dxy 165 -1.435322 7 C s 269 -1.440297 10 C dyy 316 1.398806 12 N py Vector 454 Occ=0.000000D+00 E= 5.204003D+00 MO Center= -8.7D-01, -8.1D-01, -4.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.622434 5 C s 72 2.904778 3 O s 44 2.388789 2 N px 43 -2.209616 2 N s 122 -1.485998 5 C s 102 -1.406816 4 C px 431 1.381094 16 N px 54 1.307708 2 N dxy 228 1.312032 9 C px 194 -1.267312 8 C s Vector 455 Occ=0.000000D+00 E= 5.215460D+00 MO Center= -8.5D-01, 9.4D-01, -6.8D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.787133 16 N s 169 3.188004 7 C s 488 -2.661018 18 O s 126 -2.613685 5 C s 199 2.498663 8 C px 130 -2.178527 5 C s 343 1.882395 13 O s 287 -1.871733 11 C py 133 1.775216 5 C pz 257 1.752410 10 C px Vector 456 Occ=0.000000D+00 E= 5.227722D+00 MO Center= -4.4D-01, -7.8D-01, -1.1D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.545131 2 N s 169 3.330541 7 C s 102 2.407228 4 C px 130 -1.972952 5 C s 343 1.947613 13 O s 72 -1.870070 3 O s 316 -1.802609 12 N py 39 -1.711017 2 N s 133 1.650616 5 C pz 535 1.545734 22 H s Vector 457 Occ=0.000000D+00 E= 5.233224D+00 MO Center= 4.6D-02, -7.8D-01, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -3.418365 3 O s 14 3.266889 1 O s 44 -3.249718 2 N px 132 2.983300 5 C py 343 2.697359 13 O s 286 -2.391878 11 C px 488 2.282819 18 O s 316 -2.230998 12 N py 45 2.214768 2 N py 126 -1.952806 5 C s Vector 458 Occ=0.000000D+00 E= 5.257464D+00 MO Center= 1.4D+00, -5.5D-01, 6.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -4.043970 14 O s 430 -3.835567 16 N s 14 3.756009 1 O s 314 3.490004 12 N s 316 -3.171249 12 N py 43 -3.016060 2 N s 459 2.904051 17 O s 286 -2.631060 11 C px 44 -2.465388 2 N px 200 2.244305 8 C py Vector 459 Occ=0.000000D+00 E= 5.270579D+00 MO Center= 2.3D-01, 1.2D+00, 2.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.494568 8 C s 459 3.041624 17 O s 430 -2.787859 16 N s 314 -2.506022 12 N s 224 2.427107 9 C px 126 -2.273034 5 C s 372 2.020295 14 O s 195 1.837885 8 C px 254 -1.635646 10 C py 432 -1.622667 16 N py Vector 460 Occ=0.000000D+00 E= 5.281624D+00 MO Center= -1.8D+00, 1.4D+00, -7.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 4.663088 18 O s 430 -3.842816 16 N s 431 3.527021 16 N px 132 2.476633 5 C py 43 2.332592 2 N s 72 -1.992262 3 O s 199 -1.914397 8 C px 459 -1.923080 17 O s 228 1.798475 9 C px 433 1.605172 16 N pz Vector 461 Occ=0.000000D+00 E= 5.294678D+00 MO Center= -1.3D+00, -1.2D+00, -8.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.188835 2 N s 72 -3.544722 3 O s 126 3.152182 5 C s 223 -2.686242 9 C s 44 -2.249798 2 N px 102 2.064037 4 C px 296 1.852093 11 C dxy 426 1.830936 16 N s 195 1.736592 8 C px 310 1.739277 12 N s Vector 462 Occ=0.000000D+00 E= 5.373276D+00 MO Center= 4.5D-01, -6.5D-01, 2.0D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.251369 5 C s 310 -5.841258 12 N s 39 -5.320269 2 N s 281 3.922571 11 C s 426 -3.503152 16 N s 223 3.357040 9 C s 122 -3.182186 5 C s 269 2.824212 10 C dyy 277 -2.599994 11 C s 248 2.268470 10 C s Vector 463 Occ=0.000000D+00 E= 5.520025D+00 MO Center= -5.2D-01, -8.9D-01, -1.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.201048 2 N s 426 -6.801170 16 N s 223 5.922209 9 C s 310 -4.931155 12 N s 225 -3.892889 9 C py 99 3.837559 4 C py 196 3.422237 8 C py 253 2.954075 10 C px 254 -2.686141 10 C py 43 -2.532093 2 N s Vector 464 Occ=0.000000D+00 E= 5.532761D+00 MO Center= 2.2D-01, 9.6D-01, 3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 9.306286 16 N s 310 -7.673863 12 N s 281 3.877412 11 C s 253 3.809206 10 C px 194 -3.402480 8 C s 196 -2.971061 8 C py 224 -2.540940 9 C px 97 -2.171749 4 C s 422 -2.167051 16 N s 248 2.148401 10 C s Vector 465 Occ=0.000000D+00 E= 5.585092D+00 MO Center= 6.6D-01, -3.7D-01, 3.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.075628 7 C s 252 2.649413 10 C s 253 -2.653714 10 C px 126 -2.343452 5 C s 281 -2.336208 11 C s 97 2.121859 4 C s 194 1.972670 8 C s 311 -1.976433 12 N px 223 -1.934934 9 C s 225 1.887790 9 C py Vector 466 Occ=0.000000D+00 E= 5.594016D+00 MO Center= 4.5D-01, -5.3D-02, 2.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 2.560054 12 N dxy 267 2.540961 10 C dxy 223 -1.913125 9 C s 310 1.602870 12 N s 112 -1.584512 4 C dxy 128 1.451913 5 C py 253 -1.364393 10 C px 54 -1.262579 2 N dxy 426 -1.173465 16 N s 440 1.112453 16 N dxx Vector 467 Occ=0.000000D+00 E= 5.651850D+00 MO Center= -1.2D+00, 1.3D+00, -5.3D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 2.906793 16 N dxy 430 -2.680976 16 N s 196 2.512267 8 C py 281 -2.398182 11 C s 428 2.375233 16 N py 195 -2.181863 8 C px 209 -2.070559 8 C dxy 427 -1.681271 16 N px 54 1.663999 2 N dxy 223 1.534241 9 C s Vector 468 Occ=0.000000D+00 E= 5.661918D+00 MO Center= 6.4D-01, -1.6D+00, 2.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.825449 9 C s 253 2.527615 10 C px 112 -2.056556 4 C dxy 54 2.012575 2 N dxy 311 1.934912 12 N px 99 1.893508 4 C py 41 1.857223 2 N py 252 -1.701267 10 C s 278 1.349475 11 C px 194 -1.326644 8 C s Vector 469 Occ=0.000000D+00 E= 5.774325D+00 MO Center= 4.3D-01, 1.1D+00, 4.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.478443 5 C s 267 4.448127 10 C dxy 325 3.448841 12 N dxy 209 3.136787 8 C dxy 225 -2.640841 9 C py 238 2.433608 9 C dxy 97 -2.343009 4 C s 212 2.007148 8 C dyz 443 1.949003 16 N dyy 43 1.874741 2 N s Vector 470 Occ=0.000000D+00 E= 5.797709D+00 MO Center= -6.1D-01, -1.2D+00, -1.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.372908 5 C s 112 -4.331078 4 C dxy 296 -3.502714 11 C dxy 194 -3.251707 8 C s 122 -3.133523 5 C s 267 -2.411910 10 C dxy 54 -2.013483 2 N dxy 115 -2.001008 4 C dyz 196 1.953799 8 C py 277 1.943060 11 C s Vector 471 Occ=0.000000D+00 E= 5.988433D+00 MO Center= 8.4D-01, 2.2D+00, 7.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 4.086723 9 C py 252 4.016763 10 C s 196 -3.451239 8 C py 426 2.563010 16 N s 223 -2.287119 9 C s 401 -2.252945 15 O s 126 -2.140394 5 C s 546 2.057349 23 H s 254 2.023264 10 C py 253 -1.970400 10 C px Vector 472 Occ=0.000000D+00 E= 6.234189D+00 MO Center= -1.6D-01, 2.2D+00, 4.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.442176 8 C s 252 1.961354 10 C s 223 -1.926559 9 C s 224 1.855046 9 C px 238 -1.848867 9 C dxy 426 1.687248 16 N s 195 1.521621 8 C px 196 -1.473136 8 C py 221 -1.391642 9 C py 395 -1.365786 15 O py Vector 473 Occ=0.000000D+00 E= 6.336669D+00 MO Center= -2.6D-01, 2.0D+00, 3.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 2.820109 8 C dxy 238 2.318773 9 C dxy 252 -2.249127 10 C s 430 -1.845071 16 N s 281 1.612260 11 C s 441 -1.590820 16 N dxy 223 1.551934 9 C s 210 1.541462 8 C dxz 424 -1.426121 16 N py 237 -1.368739 9 C dxx Vector 474 Occ=0.000000D+00 E= 6.373870D+00 MO Center= 2.9D-02, -1.5D+00, 3.4D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 2.227533 9 C dxy 269 2.231992 10 C dyy 112 -2.065240 4 C dxy 223 2.071678 9 C s 194 -2.057944 8 C s 39 2.013450 2 N s 126 1.992680 5 C s 277 -1.729685 11 C s 122 -1.644879 5 C s 209 1.538492 8 C dxy Vector 475 Occ=0.000000D+00 E= 6.392898D+00 MO Center= 1.6D+00, -1.1D+00, 5.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 269 2.047957 10 C dyy 327 -1.863980 12 N dyy 126 1.713233 5 C s 97 -1.469681 4 C s 310 1.456291 12 N s 43 1.412815 2 N s 307 -1.310590 12 N px 314 -1.299673 12 N s 238 1.182505 9 C dxy 366 1.177309 14 O py Vector 476 Occ=0.000000D+00 E= 6.479926D+00 MO Center= -1.8D+00, 1.9D+00, -1.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.866163 16 N px 481 1.757846 18 O px 488 1.465299 18 O s 440 -1.387064 16 N dxx 498 1.344350 18 O dxx 459 -1.138770 17 O s 223 1.063914 9 C s 500 0.981143 18 O dxz 196 -0.966166 8 C py 477 -0.934056 18 O px Vector 477 Occ=0.000000D+00 E= 6.508142D+00 MO Center= -4.2D-03, -1.6D+00, 1.4D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.494014 2 N px 98 -1.358640 4 C px 308 1.266793 12 N py 325 1.176679 12 N dxy 14 -1.098339 1 O s 40 1.064938 2 N px 8 -1.033998 1 O py 65 1.008148 3 O px 254 -1.005999 10 C py 282 -1.005712 11 C px Vector 478 Occ=0.000000D+00 E= 6.523045D+00 MO Center= 1.7D+00, -1.1D+00, 5.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 1.962349 12 N py 325 1.889194 12 N dxy 281 -1.675890 11 C s 254 -1.609868 10 C py 126 1.480029 5 C s 312 1.209774 12 N py 337 1.189129 13 O py 98 1.154513 4 C px 343 -1.132849 13 O s 267 1.123153 10 C dxy Vector 479 Occ=0.000000D+00 E= 6.858805D+00 MO Center= -6.9D-01, -3.5D+00, -2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.173739 1 O dxz 22 0.822821 1 O dyz 223 0.641433 9 C s 26 -0.573121 1 O dxz 18 -0.546715 1 O dxx 80 -0.518989 3 O dyz 23 0.510955 1 O dzz 126 0.491544 5 C s 97 -0.464125 4 C s 426 -0.421864 16 N s Vector 480 Occ=0.000000D+00 E= 6.865103D+00 MO Center= 3.2D+00, -8.0D-01, 1.2D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 1.150778 14 O dxz 380 0.952663 14 O dyz 310 0.903099 12 N s 314 0.721636 12 N s 351 0.676852 13 O dyz 384 -0.571574 14 O dxz 97 0.562828 4 C s 253 -0.502609 10 C px 252 -0.483239 10 C s 376 -0.475998 14 O dxx Vector 481 Occ=0.000000D+00 E= 6.874318D+00 MO Center= -5.9D-01, 2.9D+00, 4.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.185315 17 O dxz 126 0.775437 5 C s 169 -0.763682 7 C s 407 0.701643 15 O dxz 471 -0.591940 17 O dxz 467 -0.575904 17 O dyz 281 0.525952 11 C s 409 -0.513723 15 O dyz 463 -0.442660 17 O dxx 133 -0.420184 5 C pz Vector 482 Occ=0.000000D+00 E= 6.894281D+00 MO Center= -1.7D+00, -1.7D+00, -5.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.404884 3 O dyz 128 0.757772 5 C py 86 -0.723093 3 O dyz 194 -0.681780 8 C s 98 -0.601982 4 C px 22 0.562328 1 O dyz 77 -0.525447 3 O dxy 496 0.487761 18 O dyz 43 -0.399483 2 N s 254 -0.388529 10 C py Vector 483 Occ=0.000000D+00 E= 6.900046D+00 MO Center= 2.7D+00, 1.2D-01, 8.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.924749 11 C s 349 1.236397 13 O dxz 546 -0.921906 23 H s 169 0.838411 7 C s 401 0.745128 15 O s 253 0.730414 10 C px 252 -0.720431 10 C s 351 -0.721753 13 O dyz 378 0.660061 14 O dxz 254 0.655550 10 C py Vector 484 Occ=0.000000D+00 E= 6.902835D+00 MO Center= -2.0D+00, 1.5D+00, -3.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 496 -1.187113 18 O dyz 169 1.164712 7 C s 223 1.081157 9 C s 252 -0.906851 10 C s 97 -0.729072 4 C s 131 0.701755 5 C px 148 0.686375 6 H s 130 -0.676219 5 C s 80 0.625806 3 O dyz 502 0.612665 18 O dyz Vector 485 Occ=0.000000D+00 E= 6.961778D+00 MO Center= 2.6D+00, -1.4D-01, 8.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 2.348415 12 N s 126 -1.936376 5 C s 252 -1.258806 10 C s 43 1.133296 2 N s 257 -0.950044 10 C px 535 -0.891535 22 H s 253 -0.863834 10 C px 296 -0.784900 11 C dxy 310 0.770353 12 N s 348 0.698690 13 O dxy Vector 486 Occ=0.000000D+00 E= 6.971102D+00 MO Center= 5.5D-02, -2.9D+00, 5.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.415139 2 N s 281 2.233591 11 C s 253 1.573424 10 C px 252 -1.395028 10 C s 194 -1.357486 8 C s 97 -1.298738 4 C s 126 -1.085358 5 C s 223 0.975214 9 C s 169 0.944025 7 C s 310 -0.942405 12 N s Vector 487 Occ=0.000000D+00 E= 6.996456D+00 MO Center= 2.5D+00, -6.9D-01, 9.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.973192 11 C s 223 -2.300891 9 C s 97 -1.728476 4 C s 312 -1.517220 12 N py 254 1.479865 10 C py 128 1.424405 5 C py 98 -1.325336 4 C px 43 1.298255 2 N s 195 1.097469 8 C px 339 1.061652 13 O s Vector 488 Occ=0.000000D+00 E= 7.025209D+00 MO Center= -2.0D+00, 2.0D+00, -2.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -2.265297 9 C s 165 2.245412 7 C s 430 2.160247 16 N s 195 1.698446 8 C px 169 1.687147 7 C s 98 1.418617 4 C px 99 -1.380454 4 C py 129 1.286086 5 C pz 199 1.133119 8 C px 426 1.125259 16 N s Vector 489 Occ=0.000000D+00 E= 7.036514D+00 MO Center= -1.3D+00, -1.7D+00, -4.1D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.807586 11 C s 98 -1.920725 4 C px 165 -1.764233 7 C s 196 -1.771769 8 C py 254 1.628239 10 C py 169 -1.504818 7 C s 194 1.511110 8 C s 129 -1.361250 5 C pz 128 -1.288243 5 C py 41 -1.165717 2 N py Vector 490 Occ=0.000000D+00 E= 7.042262D+00 MO Center= -1.8D+00, 1.9D+00, -1.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 2.360729 5 C py 223 1.885102 9 C s 169 -1.597767 7 C s 99 1.494206 4 C py 430 -1.424702 16 N s 194 -1.398201 8 C s 196 1.364287 8 C py 225 -1.324008 9 C py 254 -1.127795 10 C py 496 1.075826 18 O dyz Vector 491 Occ=0.000000D+00 E= 7.053117D+00 MO Center= -1.3D+00, -2.8D+00, -4.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.674789 5 C py 196 1.137952 8 C py 22 -1.019217 1 O dyz 281 -0.921714 11 C s 97 0.885965 4 C s 194 -0.870637 8 C s 254 -0.818176 10 C py 225 -0.706484 9 C py 28 0.685673 1 O dyz 78 0.672083 3 O dxz Vector 492 Occ=0.000000D+00 E= 7.057429D+00 MO Center= 2.9D+00, -5.5D-01, 1.0D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 380 1.012250 14 O dyz 349 0.851918 13 O dxz 351 0.781273 13 O dyz 386 -0.738410 14 O dyz 328 -0.698280 12 N dyz 378 -0.684324 14 O dxz 281 0.660374 11 C s 355 -0.597381 13 O dxz 357 -0.577543 13 O dyz 252 0.573067 10 C s Vector 493 Occ=0.000000D+00 E= 7.074668D+00 MO Center= -1.3D+00, 2.4D+00, 8.5D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 -0.909216 18 O dxz 467 0.890088 17 O dyz 409 -0.604629 15 O dyz 500 0.599682 18 O dxz 169 0.591143 7 C s 473 -0.586876 17 O dyz 497 -0.478881 18 O dzz 429 -0.472745 16 N pz 165 0.446739 7 C s 197 0.432100 8 C pz Vector 494 Occ=0.000000D+00 E= 7.087220D+00 MO Center= -9.6D-01, -2.5D+00, -3.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -1.028988 7 C s 78 0.997606 3 O dxz 22 0.839393 1 O dyz 281 0.758334 11 C s 223 -0.729575 9 C s 165 -0.693202 7 C s 84 -0.669142 3 O dxz 20 -0.665274 1 O dxz 133 -0.617489 5 C pz 100 -0.583446 4 C pz Vector 495 Occ=0.000000D+00 E= 7.101802D+00 MO Center= 8.2D-01, 1.7D+00, 7.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.085545 7 C s 126 1.073006 5 C s 409 1.048920 15 O dyz 281 -1.000475 11 C s 415 -0.757066 15 O dyz 130 -0.724427 5 C s 406 -0.703952 15 O dxy 133 0.691734 5 C pz 43 0.635471 2 N s 410 0.634194 15 O dzz Vector 496 Occ=0.000000D+00 E= 7.104062D+00 MO Center= 2.8D+00, 1.5D-01, 9.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.681834 11 C s 254 2.621442 10 C py 223 -2.112857 9 C s 351 1.106544 13 O dyz 225 1.094186 9 C py 224 -1.067024 9 C px 283 1.068932 11 C py 380 -1.017235 14 O dyz 312 -0.918884 12 N py 97 -0.869172 4 C s Vector 497 Occ=0.000000D+00 E= 7.112687D+00 MO Center= -1.4D-01, 2.4D+00, 4.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 1.052346 15 O dxz 223 0.750718 9 C s 465 -0.751968 17 O dxz 413 -0.726305 15 O dxz 494 0.624695 18 O dxz 409 -0.585163 15 O dyz 471 0.477244 17 O dxz 500 -0.479191 18 O dxz 467 0.425439 17 O dyz 442 -0.420734 16 N dxz Vector 498 Occ=0.000000D+00 E= 7.177604D+00 MO Center= 1.9D+00, -1.0D+00, 6.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 0.903589 5 C py 312 0.854279 12 N py 77 -0.670399 3 O dxy 97 -0.657017 4 C s 195 0.656175 8 C px 350 -0.623412 13 O dyy 165 0.566306 7 C s 254 -0.569135 10 C py 379 0.568620 14 O dyy 98 -0.561082 4 C px Vector 499 Occ=0.000000D+00 E= 7.188211D+00 MO Center= -3.1D-02, -2.2D+00, -3.9D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.928090 11 C s 97 -1.567754 4 C s 126 1.241899 5 C s 283 1.233775 11 C py 252 -1.123073 10 C s 77 1.074041 3 O dxy 99 -1.058684 4 C py 128 -1.055117 5 C py 196 -1.043498 8 C py 254 0.909250 10 C py Vector 500 Occ=0.000000D+00 E= 7.204896D+00 MO Center= -1.6D+00, 2.5D+00, 3.6D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.711051 8 C s 493 1.293387 18 O dxy 128 -1.234474 5 C py 464 -1.089670 17 O dxy 499 -0.958557 18 O dxy 281 -0.869413 11 C s 470 0.841098 17 O dxy 224 0.766394 9 C px 455 -0.766590 17 O s 98 0.725867 4 C px Vector 501 Occ=0.000000D+00 E= 7.269989D+00 MO Center= -8.0D-01, 2.6D+00, 3.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.359820 16 N s 455 -2.026764 17 O s 238 1.173599 9 C dxy 195 1.136755 8 C px 223 -0.899548 9 C s 126 0.880265 5 C s 43 0.862275 2 N s 209 0.814659 8 C dxy 314 0.801835 12 N s 474 0.804984 17 O dzz Vector 502 Occ=0.000000D+00 E= 7.314394D+00 MO Center= 1.1D+00, -6.1D-01, 4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.109253 2 N s 310 2.097420 12 N s 311 -1.638974 12 N px 169 1.590378 7 C s 281 -1.511453 11 C s 43 1.437411 2 N s 253 -1.436983 10 C px 41 1.386267 2 N py 99 1.366033 4 C py 430 1.279937 16 N s Vector 503 Occ=0.000000D+00 E= 7.348899D+00 MO Center= 4.5D-01, -1.8D+00, 1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.468357 2 N s 310 -3.814967 12 N s 97 -3.058462 4 C s 223 2.955642 9 C s 99 2.915636 4 C py 253 2.691730 10 C px 41 2.007972 2 N py 43 1.901312 2 N s 282 -1.904081 11 C px 311 1.807171 12 N px Vector 504 Occ=0.000000D+00 E= 7.357288D+00 MO Center= -7.3D-01, 2.1D+00, 2.6D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 3.742842 16 N s 426 3.470848 16 N s 194 -2.903784 8 C s 397 2.501918 15 O s 281 2.453654 11 C s 310 -2.423317 12 N s 428 -2.201993 16 N py 195 2.162633 8 C px 253 1.866311 10 C px 196 -1.620617 8 C py Vector 505 Occ=0.000000D+00 E= 7.486522D+00 MO Center= 5.6D-01, 2.0D+00, 6.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.076657 15 O s 426 -4.785566 16 N s 225 -4.689050 9 C py 252 -4.489661 10 C s 196 3.590046 8 C py 398 -2.469898 15 O px 219 -2.432210 9 C s 223 2.371558 9 C s 240 -2.286445 9 C dyy 126 2.151197 5 C s Vector 506 Occ=0.000000D+00 E= 7.513309D+00 MO Center= 6.4D-01, 1.4D+00, 5.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 4.860807 15 O s 223 3.800992 9 C s 225 -3.776504 9 C py 126 3.522918 5 C s 281 3.339870 11 C s 253 3.146245 10 C px 194 -2.901171 8 C s 196 2.670128 8 C py 252 -2.665246 10 C s 314 -2.138495 12 N s Vector 507 Occ=0.000000D+00 E= 7.521318D+00 MO Center= -2.1D-01, -1.6D+00, 9.3D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.978156 2 N s 68 2.781955 3 O s 368 2.784222 14 O s 281 -2.369916 11 C s 312 2.022195 12 N py 10 1.844264 1 O s 484 -1.747063 18 O s 430 -1.621515 16 N s 254 -1.532006 10 C py 339 -1.445104 13 O s Vector 508 Occ=0.000000D+00 E= 7.528076D+00 MO Center= 1.0D+00, -8.8D-01, 4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 3.076547 14 O s 314 2.255531 12 N s 10 -2.010797 1 O s 43 -1.971803 2 N s 68 -1.619769 3 O s 311 -1.479116 12 N px 484 -1.476637 18 O s 370 1.466569 14 O py 430 -1.423136 16 N s 253 -1.391793 10 C px Vector 509 Occ=0.000000D+00 E= 7.544028D+00 MO Center= 1.5D+00, 4.0D-01, 6.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 3.865098 13 O s 312 -3.460711 12 N py 254 3.252668 10 C py 368 -2.828138 14 O s 455 -2.516697 17 O s 10 2.454699 1 O s 223 -2.358651 9 C s 225 2.247496 9 C py 397 -1.823619 15 O s 196 -1.797411 8 C py Vector 510 Occ=0.000000D+00 E= 7.568277D+00 MO Center= -5.6D-01, -6.7D-01, -3.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.819008 9 C s 281 -4.124550 11 C s 68 -3.896559 3 O s 10 3.550017 1 O s 98 3.312334 4 C px 40 -3.139795 2 N px 484 2.792797 18 O s 455 -2.622714 17 O s 195 -2.604035 8 C px 339 -2.528886 13 O s Vector 511 Occ=0.000000D+00 E= 7.583161D+00 MO Center= -1.4D+00, 4.5D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.407581 5 C s 223 -4.424565 9 C s 484 -4.217441 18 O s 455 4.185708 17 O s 281 -3.871243 11 C s 195 3.836814 8 C px 98 3.765812 4 C px 427 -3.696762 16 N px 10 3.547669 1 O s 68 -3.233544 3 O s Vector 512 Occ=0.000000D+00 E= 7.668064D+00 MO Center= -3.4D-02, 2.6D+00, 5.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -2.930443 16 N s 484 -2.787477 18 O s 194 2.758840 8 C s 427 -2.246457 16 N px 126 2.074802 5 C s 196 1.827412 8 C py 238 1.834358 9 C dxy 223 -1.678719 9 C s 455 1.636373 17 O s 545 -1.551563 23 H s Vector 513 Occ=0.000000D+00 E= 7.690806D+00 MO Center= 9.8D-01, 2.3D+00, 8.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.213437 9 C px 195 2.680998 8 C px 399 2.413709 15 O py 412 -2.384293 15 O dxy 401 -2.354612 15 O s 545 -2.191425 23 H s 194 1.933013 8 C s 551 -1.824784 23 H px 254 -1.779788 10 C py 406 1.786200 15 O dxy Vector 514 Occ=0.000000D+00 E= 8.768741D+00 MO Center= 6.9D-01, -4.7D-01, 2.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.440251 11 C s 252 3.617996 10 C s 248 3.486671 10 C s 97 3.415432 4 C s 219 2.917942 9 C s 314 -2.699371 12 N s 281 2.337649 11 C s 93 2.276646 4 C s 223 2.263602 9 C s 169 2.177520 7 C s Vector 515 Occ=0.000000D+00 E= 8.811160D+00 MO Center= 1.7D-01, 2.8D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.227770 9 C s 194 4.069186 8 C s 223 3.389905 9 C s 97 -3.028753 4 C s 190 2.904366 8 C s 277 -2.755227 11 C s 93 -2.595155 4 C s 43 2.285191 2 N s 430 -2.293241 16 N s 236 -2.102586 9 C dzz Vector 516 Occ=0.000000D+00 E= 8.939507D+00 MO Center= -2.1D-01, 1.3D-02, -5.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.398483 10 C s 165 5.247825 7 C s 194 -3.758001 8 C s 97 -3.163435 4 C s 190 -3.159723 8 C s 248 3.143398 10 C s 169 2.912898 7 C s 126 -2.843920 5 C s 161 2.790794 7 C s 430 2.747868 16 N s Vector 517 Occ=0.000000D+00 E= 8.972682D+00 MO Center= -7.2D-01, -7.6D-02, -1.2D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.854810 7 C s 126 -5.936163 5 C s 169 5.604274 7 C s 161 3.874479 7 C s 252 -3.625357 10 C s 130 -2.457972 5 C s 97 2.436128 4 C s 194 2.351633 8 C s 182 -2.320216 7 C dyy 173 -2.300247 7 C dxx Vector 518 Occ=0.000000D+00 E= 9.013983D+00 MO Center= -1.2D+00, -6.0D-02, -1.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.577756 5 C s 169 4.225911 7 C s 122 4.178451 5 C s 161 3.475649 7 C s 140 -2.974308 5 C dxx 143 -2.921557 5 C dyy 145 -2.833727 5 C dzz 139 -2.724448 5 C dzz 134 -2.677544 5 C dxx 137 -2.667236 5 C dyy Vector 519 Occ=0.000000D+00 E= 9.037562D+00 MO Center= -4.3D-02, 2.0D-01, 7.4D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.422594 8 C s 223 -7.077056 9 C s 97 -4.514756 4 C s 281 3.578653 11 C s 190 2.914840 8 C s 252 2.671139 10 C s 93 -2.657249 4 C s 219 -2.610024 9 C s 126 -2.351774 5 C s 277 2.170488 11 C s Vector 520 Occ=0.000000D+00 E= 9.137719D+00 MO Center= 3.5D-01, -5.9D-01, 1.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.998667 11 C s 97 7.396515 4 C s 252 6.895089 10 C s 223 -5.374614 9 C s 126 -5.065955 5 C s 194 4.559497 8 C s 277 -3.091622 11 C s 93 2.415853 4 C s 248 2.279512 10 C s 300 1.857454 11 C dzz Vector 521 Occ=0.000000D+00 E= 1.283832D+01 MO Center= 1.0D+00, -1.1D+00, 3.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.687908 12 N s 306 5.032592 12 N s 39 -4.839920 2 N s 35 -4.319132 2 N s 318 -2.420137 12 N dxx 323 -2.423142 12 N dzz 321 -2.397935 12 N dyy 52 2.072474 2 N dzz 47 2.061185 2 N dxx 50 2.070424 2 N dyy Vector 522 Occ=0.000000D+00 E= 1.285129D+01 MO Center= 4.4D-01, -7.5D-01, 2.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.004873 12 N s 39 4.947239 2 N s 306 4.354438 12 N s 35 4.278229 2 N s 426 -3.190767 16 N s 422 -2.758097 16 N s 318 -2.104973 12 N dxx 323 -2.108061 12 N dzz 321 -2.088992 12 N dyy 47 -2.060375 2 N dxx Vector 523 Occ=0.000000D+00 E= 1.288015D+01 MO Center= -1.3D+00, 1.3D+00, -9.5D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.478703 16 N s 422 5.852948 16 N s 39 3.690425 2 N s 434 -2.878401 16 N dxx 437 -2.886506 16 N dyy 439 -2.890287 16 N dzz 35 2.796340 2 N s 440 -2.510599 16 N dxx 445 -2.520303 16 N dzz 443 -2.478570 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.792667D+01 MO Center= 1.1D+00, -7.8D-01, 4.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.325359 12 N s 43 -4.683142 2 N s 364 3.677459 14 O s 335 3.579531 13 O s 339 3.568755 13 O s 368 3.495432 14 O s 343 -3.413529 13 O s 64 -3.220076 3 O s 6 -3.151286 1 O s 10 -3.115790 1 O s Vector 525 Occ=0.000000D+00 E= 1.795333D+01 MO Center= -4.9D-01, 2.3D+00, 3.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.106643 16 N s 451 4.920240 17 O s 455 4.833159 17 O s 459 -4.255925 17 O s 314 -3.882736 12 N s 480 3.888183 18 O s 484 3.746558 18 O s 488 -3.449820 18 O s 397 -2.815741 15 O s 393 -2.784986 15 O s Vector 526 Occ=0.000000D+00 E= 1.796254D+01 MO Center= 2.6D-01, -1.9D+00, 7.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.196625 2 N s 314 5.131182 12 N s 64 4.210845 3 O s 6 4.153878 1 O s 10 4.154597 1 O s 68 4.125180 3 O s 14 -3.992964 1 O s 72 -3.538453 3 O s 335 3.277660 13 O s 339 3.255226 13 O s Vector 527 Occ=0.000000D+00 E= 1.802782D+01 MO Center= 5.5D-02, 2.0D+00, 4.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.503161 15 O s 393 5.723162 15 O s 430 5.466183 16 N s 488 -4.644353 18 O s 484 4.363418 18 O s 480 4.084613 18 O s 223 3.607046 9 C s 314 2.651034 12 N s 252 -2.617216 10 C s 405 -2.602520 15 O dxx Vector 528 Occ=0.000000D+00 E= 1.814111D+01 MO Center= 1.9D+00, -9.9D-01, 6.4D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 6.391388 13 O s 372 -6.223498 14 O s 316 -5.115485 12 N py 339 -4.977862 13 O s 368 4.937057 14 O s 14 -4.621450 1 O s 335 -4.381286 13 O s 364 4.270341 14 O s 72 3.789800 3 O s 10 3.510161 1 O s Vector 529 Occ=0.000000D+00 E= 1.815342D+01 MO Center= -1.7D-01, -1.9D+00, -3.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -6.686567 3 O s 14 6.603138 1 O s 68 5.117513 3 O s 10 -5.037999 1 O s 44 -4.782599 2 N px 343 4.401379 13 O s 372 -4.301342 14 O s 64 4.202941 3 O s 6 -4.168987 1 O s 316 -3.879881 12 N py Vector 530 Occ=0.000000D+00 E= 1.818360D+01 MO Center= -1.4D+00, 2.4D+00, 9.9D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.098422 17 O s 488 -6.887589 18 O s 455 -6.254891 17 O s 484 5.478249 18 O s 451 -4.934687 17 O s 480 4.383320 18 O s 431 -4.327140 16 N px 432 -3.676025 16 N py 397 -2.685926 15 O s 433 -2.677037 16 N pz Vector 531 Occ=0.000000D+00 E= 3.554574D+01 MO Center= -1.1D+00, -7.3D-02, -2.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.717664 7 C s 169 5.767211 7 C s 161 5.254842 7 C s 157 -4.294685 7 C s 126 3.328878 5 C s 184 -2.960612 7 C dzz 182 -2.861286 7 C dyy 179 -2.778252 7 C dxx 133 2.741341 5 C pz 178 -2.655581 7 C dzz Vector 532 Occ=0.000000D+00 E= 3.569903D+01 MO Center= 3.8D-01, -3.5D-01, 1.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.475031 11 C s 194 4.118170 8 C s 97 4.036572 4 C s 252 3.870256 10 C s 126 3.827826 5 C s 169 3.317994 7 C s 219 3.000466 9 C s 273 -2.683610 11 C s 281 2.573158 11 C s 314 -2.213987 12 N s Vector 533 Occ=0.000000D+00 E= 3.614488D+01 MO Center= 4.4D-01, -4.1D-02, 2.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.195454 9 C s 277 -3.994336 11 C s 281 -3.645907 11 C s 223 3.505581 9 C s 215 -2.917704 9 C s 273 2.786865 11 C s 194 2.443110 8 C s 97 -2.132501 4 C s 237 -2.120371 9 C dxx 295 2.018443 11 C dxx Vector 534 Occ=0.000000D+00 E= 3.624974D+01 MO Center= -6.3D-02, 3.5D-01, -9.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -6.679720 10 C s 194 6.406548 8 C s 126 -4.086563 5 C s 165 3.774000 7 C s 281 3.367886 11 C s 190 3.339275 8 C s 248 -3.023577 10 C s 186 -2.946366 8 C s 314 2.907806 12 N s 244 2.661719 10 C s Vector 535 Occ=0.000000D+00 E= 3.635095D+01 MO Center= -1.5D-01, -4.3D-01, -6.6D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.205886 4 C s 223 5.270430 9 C s 194 -4.718790 8 C s 252 -4.046197 10 C s 93 3.770076 4 C s 89 -3.296505 4 C s 281 -3.216963 11 C s 43 -3.118419 2 N s 114 -2.863916 4 C dyy 116 -2.372379 4 C dzz Vector 536 Occ=0.000000D+00 E= 3.669023D+01 MO Center= -1.5D-01, -9.5D-02, -1.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.346397 5 C s 252 -5.201399 10 C s 122 4.328441 5 C s 223 4.176336 9 C s 248 -3.864933 10 C s 281 3.865607 11 C s 165 -3.391602 7 C s 118 -3.362054 5 C s 97 -3.300813 4 C s 194 -3.248203 8 C s Vector 537 Occ=0.000000D+00 E= 3.684153D+01 MO Center= -2.6D-01, -7.0D-02, -1.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.403917 5 C s 97 4.101155 4 C s 194 3.872057 8 C s 165 -3.403004 7 C s 223 -3.241150 9 C s 93 3.122232 4 C s 281 -3.069750 11 C s 190 3.007228 8 C s 219 -2.791812 9 C s 43 -2.590163 2 N s Vector 538 Occ=0.000000D+00 E= 5.107062D+01 MO Center= 2.2D-02, -1.4D+00, 2.7D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.586631 2 N s 310 -4.667054 12 N s 35 4.158378 2 N s 31 -3.472350 2 N s 306 -3.011317 12 N s 302 2.492440 12 N s 426 -2.494952 16 N s 58 -2.176948 2 N dzz 56 -2.142618 2 N dyy 53 -2.120085 2 N dxx Vector 539 Occ=0.000000D+00 E= 5.113360D+01 MO Center= 7.4D-01, 6.8D-01, 4.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.310332 12 N s 426 -5.776489 16 N s 306 3.875863 12 N s 422 -3.367545 16 N s 302 -3.248312 12 N s 418 2.903069 16 N s 39 2.166884 2 N s 329 -2.055220 12 N dzz 324 -2.036095 12 N dxx 327 -1.977470 12 N dyy Vector 540 Occ=0.000000D+00 E= 5.139699D+01 MO Center= -6.4D-01, 1.5D-01, -5.9D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.872021 16 N s 39 5.791499 2 N s 310 3.609711 12 N s 422 3.620705 16 N s 418 -3.160518 16 N s 35 3.028989 2 N s 31 -2.637687 2 N s 306 2.294035 12 N s 440 -2.102927 16 N dxx 445 -2.107546 16 N dzz Vector 541 Occ=0.000000D+00 E= 6.770873D+01 MO Center= 1.5D+00, -1.3D+00, 5.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.175931 12 N s 43 -5.740929 2 N s 368 4.215490 14 O s 343 -4.092320 13 O s 339 3.871266 13 O s 372 -3.559119 14 O s 10 -3.351795 1 O s 257 -3.228733 10 C px 72 3.181868 3 O s 68 -3.125948 3 O s Vector 542 Occ=0.000000D+00 E= 6.783978D+01 MO Center= 1.1D-01, -1.6D-02, 2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.927494 12 N s 43 5.372811 2 N s 430 -4.868315 16 N s 68 3.368058 3 O s 455 -3.142391 17 O s 343 -3.123859 13 O s 339 3.107804 13 O s 459 3.058416 17 O s 14 -3.012082 1 O s 372 -2.929066 14 O s Vector 543 Occ=0.000000D+00 E= 6.789580D+01 MO Center= -8.3D-01, 7.7D-01, 1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.793819 16 N s 43 5.869467 2 N s 455 4.317245 17 O s 459 -4.319677 17 O s 484 3.460312 18 O s 488 -3.365808 18 O s 14 -3.286686 1 O s 10 3.234441 1 O s 451 2.959037 17 O s 314 2.801499 12 N s Vector 544 Occ=0.000000D+00 E= 6.823158D+01 MO Center= -3.2D-01, 2.1D+00, 3.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -6.658491 18 O s 397 6.420851 15 O s 484 5.375675 18 O s 430 4.840295 16 N s 223 4.274877 9 C s 393 3.709471 15 O s 389 -3.276834 15 O s 431 -3.185167 16 N px 480 3.190588 18 O s 252 -2.914057 10 C s Vector 545 Occ=0.000000D+00 E= 6.846984D+01 MO Center= 2.4D+00, -5.7D-01, 8.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 7.863868 13 O s 372 -7.706980 14 O s 316 -6.505255 12 N py 339 -5.558749 13 O s 368 5.546133 14 O s 14 -4.101548 1 O s 335 -3.248067 13 O s 364 3.190013 14 O s 72 3.016777 3 O s 10 2.856206 1 O s Vector 546 Occ=0.000000D+00 E= 6.855099D+01 MO Center= -6.1D-01, -2.5D+00, -2.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.355473 1 O s 72 -8.394194 3 O s 44 -6.051660 2 N px 68 5.940201 3 O s 10 -5.786471 1 O s 343 4.072472 13 O s 372 -3.982056 14 O s 316 -3.702627 12 N py 64 3.244430 3 O s 45 3.202677 2 N py Vector 547 Occ=0.000000D+00 E= 6.878864D+01 MO Center= -8.9D-01, 2.6D+00, 3.0D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.201385 17 O s 488 -6.785911 18 O s 455 -6.670657 17 O s 484 4.865063 18 O s 397 -4.573961 15 O s 431 -4.561687 16 N px 432 -4.243727 16 N py 451 -3.421181 17 O s 447 3.058200 17 O s 433 -2.918190 16 N pz center of mass -------------- x = 0.05020528 y = 0.00915799 z = 0.04897718 moments of inertia (a.u.) ------------------ 4065.785653257960 4.040489049436 -1063.040597965966 4.040489049436 3649.664169863323 -343.931326731173 -1063.040597965966 -343.931326731173 6380.701315852990 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 -0.284149 -1.160763 -1.160763 2.037377 1 0 1 0 0.283630 -0.633089 -0.633089 1.549809 1 0 0 1 -0.584789 0.037312 0.037312 -0.659412 2 2 0 0 -106.584955 -810.755034 -810.755034 1514.925113 2 1 1 0 0.664801 2.340600 2.340600 -4.016399 2 1 0 1 -10.139106 -281.414805 -281.414805 552.690503 2 0 2 0 -107.596820 -916.908250 -916.908250 1726.219679 2 0 1 1 -2.469121 -88.642635 -88.642635 174.816149 2 0 0 2 -75.714418 -224.621356 -224.621356 373.528295 Line search: step= 1.00 grad=-1.8D-04 hess= 5.9D-05 energy= -961.313276 mode=downhill new step= 1.48 predicted energy= -961.313290 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 11 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.51493552 -3.67558869 -0.12758611 2 N 7.0000 -1.13223355 -2.64318713 -0.43031553 3 O 8.0000 -2.28937446 -2.66640511 -0.88386194 4 C 6.0000 -0.51868102 -1.36749841 -0.25999629 5 C 6.0000 -1.26510971 -0.15242043 -0.73589007 6 H 1.0000 -2.31049715 -0.22796933 -0.44641471 7 C 6.0000 -1.22541154 -0.03976319 -2.28040137 8 C 6.0000 -0.68094325 1.07787770 -0.07865061 9 C 6.0000 0.63823508 1.13973107 0.43521164 10 C 6.0000 1.38121196 -0.07439968 0.50071734 11 C 6.0000 0.73403622 -1.30370722 0.25667968 12 N 7.0000 2.74069217 -0.11740210 0.93997187 13 O 8.0000 3.39674470 0.92811951 0.98106489 14 O 8.0000 3.22179602 -1.22460818 1.24113071 15 O 8.0000 1.12740252 2.26517825 0.90774939 16 N 7.0000 -1.48418270 2.19681107 -0.04791319 17 O 8.0000 -1.03921914 3.30369627 0.44864045 18 O 8.0000 -2.63919210 2.15467864 -0.50366978 19 H 1.0000 -1.69226521 -0.91328439 -2.73219442 20 H 1.0000 -0.19426311 0.03083498 -2.62891650 21 H 1.0000 -1.76965803 0.84596598 -2.60367476 22 H 1.0000 1.25576666 -2.21299039 0.50583584 23 H 1.0000 0.35530220 2.92615374 0.81637993 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1269.1634224767 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.8899516887 1.6284676223 -0.6104186380 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.96738E-07 Largest S eigenvalue : 5.62820E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.97D-07 1.00D-06 1.20D-06 1.74D-06 3.90D-06 5.63D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 17549.4 Time prior to 1st pass: 17549.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.3129711232 -2.23D+03 1.17D-04 2.43D-03 17640.5 d= 0,ls=0.0,diis 2 -961.3132838307 -3.13D-04 1.93D-05 4.01D-05 17730.5 d= 0,ls=0.0,diis 3 -961.3132828121 1.02D-06 1.35D-05 6.89D-05 17820.4 d= 0,ls=0.0,diis 4 -961.3132877460 -4.93D-06 5.69D-06 2.08D-05 17911.1 d= 0,ls=0.0,diis 5 -961.3132896164 -1.87D-06 1.81D-06 2.00D-06 18002.7 d= 0,ls=0.0,diis 6 -961.3132898136 -1.97D-07 7.15D-07 1.35D-07 18092.5 Total DFT energy = -961.313289813626 One electron energy = -3852.492558432067 Coulomb energy = 1743.257957040065 Exchange-Corr. energy = -121.242110898363 Nuclear repulsion energy = 1269.163422476739 Numeric. integr. density = 125.999992673726 Total iterative time = 542.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.905986D+01 MO Center= 1.1D+00, 2.3D+00, 9.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552722 15 O s 389 0.463105 15 O s 397 0.048107 15 O s 223 0.029446 9 C s Vector 2 Occ=2.000000D+00 E=-1.904045D+01 MO Center= -2.3D+00, -2.7D+00, -8.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552702 3 O s 60 0.463229 3 O s 72 -0.058938 3 O s 68 0.045757 3 O s 43 0.038941 2 N s 44 -0.030452 2 N px Vector 3 Occ=2.000000D+00 E=-1.903920D+01 MO Center= -1.0D+00, 3.3D+00, 4.5D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552718 17 O s 447 0.463192 17 O s 459 -0.060496 17 O s 455 0.047711 17 O s 430 0.045172 16 N s Vector 4 Occ=2.000000D+00 E=-1.903709D+01 MO Center= -5.2D-01, -3.7D+00, -1.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552702 1 O s 2 0.463232 1 O s 14 -0.060703 1 O s 10 0.045948 1 O s 43 0.045072 2 N s Vector 5 Occ=2.000000D+00 E=-1.903637D+01 MO Center= -2.6D+00, 2.2D+00, -5.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552707 18 O s 476 0.463213 18 O s 488 -0.060289 18 O s 484 0.046879 18 O s 430 0.044172 16 N s 431 -0.028917 16 N px Vector 6 Occ=2.000000D+00 E=-1.903469D+01 MO Center= 3.4D+00, 9.3D-01, 9.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552693 13 O s 331 0.463243 13 O s 343 -0.059151 13 O s 339 0.044946 13 O s 314 0.041471 12 N s 316 0.032253 12 N py Vector 7 Occ=2.000000D+00 E=-1.903281D+01 MO Center= 3.2D+00, -1.2D+00, 1.2D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552696 14 O s 360 0.463242 14 O s 372 -0.056455 14 O s 368 0.045010 14 O s 314 0.041310 12 N s 316 -0.029509 12 N py Vector 8 Occ=2.000000D+00 E=-1.443401D+01 MO Center= -1.1D+00, -2.6D+00, -4.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559277 2 N s 31 0.457653 2 N s 39 0.054256 2 N s Vector 9 Occ=2.000000D+00 E=-1.443338D+01 MO Center= 2.7D+00, -1.2D-01, 9.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559281 12 N s 302 0.457661 12 N s 310 0.051819 12 N s Vector 10 Occ=2.000000D+00 E=-1.442869D+01 MO Center= -1.5D+00, 2.2D+00, -4.8D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559285 16 N s 418 0.457624 16 N s 426 0.055044 16 N s Vector 11 Occ=2.000000D+00 E=-1.018282D+01 MO Center= 6.4D-01, 1.1D+00, 4.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565315 9 C s 215 0.452711 9 C s 219 0.038369 9 C s 223 0.034194 9 C s Vector 12 Occ=2.000000D+00 E=-1.012269D+01 MO Center= 1.4D+00, -7.4D-02, 5.0D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.565158 10 C s 244 0.452382 10 C s 252 0.059690 10 C s 248 0.033696 10 C s 314 -0.030650 12 N s Vector 13 Occ=2.000000D+00 E=-1.012195D+01 MO Center= -6.8D-01, 1.1D+00, -7.9D-02, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565210 8 C s 186 0.452417 8 C s 194 0.059685 8 C s 190 0.031261 8 C s Vector 14 Occ=2.000000D+00 E=-1.011961D+01 MO Center= -5.2D-01, -1.4D+00, -2.6D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565048 4 C s 89 0.452300 4 C s 97 0.063580 4 C s 43 -0.032332 2 N s 93 0.031428 4 C s Vector 15 Occ=2.000000D+00 E=-1.010500D+01 MO Center= 7.3D-01, -1.3D+00, 2.6D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564915 11 C s 273 0.452422 11 C s 277 0.041107 11 C s 281 0.032253 11 C s Vector 16 Occ=2.000000D+00 E=-1.010350D+01 MO Center= -1.3D+00, -1.5D-01, -7.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565314 5 C s 118 0.452498 5 C s 126 0.039300 5 C s 122 0.036795 5 C s 165 -0.025291 7 C s Vector 17 Occ=2.000000D+00 E=-1.006724D+01 MO Center= -1.2D+00, -4.0D-02, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565199 7 C s 157 0.452922 7 C s 165 0.064696 7 C s 161 0.031015 7 C s 169 0.028174 7 C s Vector 18 Occ=2.000000D+00 E=-1.104101D+00 MO Center= -1.3D+00, -2.9D+00, -4.6D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.392642 2 N s 64 0.264823 3 O s 6 0.261221 1 O s 10 0.157687 1 O s 39 0.157097 2 N s 68 0.155634 3 O s 31 -0.139741 2 N s 43 0.105294 2 N s 30 -0.092497 2 N s 60 -0.090960 3 O s Vector 19 Occ=2.000000D+00 E=-1.101880D+00 MO Center= 3.0D+00, -1.1D-01, 1.0D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.391826 12 N s 335 0.267934 13 O s 364 0.255984 14 O s 310 0.164062 12 N s 339 0.155682 13 O s 368 0.152022 14 O s 302 -0.139835 12 N s 314 0.100659 12 N s 301 -0.092572 12 N s 331 -0.091928 13 O s Vector 20 Occ=2.000000D+00 E=-1.093596D+00 MO Center= -1.6D+00, 2.4D+00, -5.7D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.387825 16 N s 480 0.276041 18 O s 451 0.242612 17 O s 484 0.171909 18 O s 426 0.165892 16 N s 455 0.140016 17 O s 418 -0.137867 16 N s 430 0.115173 16 N s 476 -0.095324 18 O s 417 -0.091115 16 N s Vector 21 Occ=2.000000D+00 E=-9.848376D-01 MO Center= 7.6D-01, 2.1D+00, 7.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.475958 15 O s 397 0.332163 15 O s 389 -0.162173 15 O s 219 0.160344 9 C s 223 0.148842 9 C s 388 -0.105028 15 O s 480 -0.103758 18 O s 225 -0.093743 9 C py 252 -0.093920 10 C s 484 -0.078420 18 O s Vector 22 Occ=2.000000D+00 E=-9.284599D-01 MO Center= -1.3D+00, -3.0D+00, -4.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.356982 1 O s 64 -0.355110 3 O s 10 0.269483 1 O s 68 -0.267768 3 O s 36 0.167865 2 N px 2 -0.122397 1 O s 60 0.121597 3 O s 32 0.117143 2 N px 37 -0.096559 2 N py 1 -0.079263 1 O s Vector 23 Occ=2.000000D+00 E=-9.252021D-01 MO Center= 3.0D+00, -1.2D-01, 1.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 364 -0.356091 14 O s 335 0.351531 13 O s 368 -0.262218 14 O s 339 0.255909 13 O s 308 0.204022 12 N py 304 0.142844 12 N py 360 0.121778 14 O s 331 -0.119978 13 O s 359 0.078866 14 O s 330 -0.077722 13 O s Vector 24 Occ=2.000000D+00 E=-9.139922D-01 MO Center= -1.4D+00, 2.5D+00, 8.1D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.378693 17 O s 480 -0.319666 18 O s 455 0.284482 17 O s 484 -0.247310 18 O s 423 0.138894 16 N px 447 -0.128998 17 O s 393 -0.120489 15 O s 476 0.109533 18 O s 424 0.100264 16 N py 419 0.096208 16 N px Vector 25 Occ=2.000000D+00 E=-7.904990D-01 MO Center= -6.4D-02, -1.9D-01, -3.4D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.221763 4 C s 277 0.197380 11 C s 190 0.195623 8 C s 248 0.196171 10 C s 122 0.175361 5 C s 219 0.133030 9 C s 393 -0.102732 15 O s 89 -0.081621 4 C s 397 -0.078319 15 O s 194 0.076878 8 C s Vector 26 Occ=2.000000D+00 E=-7.340307D-01 MO Center= -1.7D-01, 7.1D-01, 8.9D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.261682 8 C s 248 -0.197481 10 C s 430 -0.171771 16 N s 277 -0.163981 11 C s 422 0.142882 16 N s 480 -0.138144 18 O s 451 -0.136434 17 O s 424 -0.125905 16 N py 484 -0.118347 18 O s 194 0.113977 8 C s Vector 27 Occ=2.000000D+00 E=-7.212342D-01 MO Center= 1.7D-01, -7.1D-01, 2.8D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.251943 4 C s 248 -0.214064 10 C s 43 -0.154480 2 N s 219 -0.147945 9 C s 314 0.126423 12 N s 37 0.123682 2 N py 252 -0.122994 10 C s 35 0.118968 2 N s 64 -0.118516 3 O s 6 -0.108528 1 O s Vector 28 Occ=2.000000D+00 E=-6.525387D-01 MO Center= -1.0D+00, -1.2D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.292161 7 C s 122 0.241112 5 C s 422 -0.136785 16 N s 169 0.123246 7 C s 43 0.120841 2 N s 430 0.116653 16 N s 35 -0.114747 2 N s 451 0.110417 17 O s 157 -0.106464 7 C s 6 0.099524 1 O s Vector 29 Occ=2.000000D+00 E=-6.193124D-01 MO Center= 8.1D-01, -1.5D-01, 3.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.222548 12 N s 219 -0.169857 9 C s 307 -0.149303 12 N px 277 -0.146292 11 C s 335 -0.146619 13 O s 364 -0.145738 14 O s 249 0.143723 10 C px 35 0.134232 2 N s 368 -0.134156 14 O s 339 -0.130361 13 O s Vector 30 Occ=2.000000D+00 E=-5.962255D-01 MO Center= 2.1D-01, -2.3D-01, 1.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.281895 9 C s 277 -0.283147 11 C s 35 0.166410 2 N s 250 0.125511 10 C py 64 -0.122359 3 O s 393 -0.116955 15 O s 68 -0.111673 3 O s 273 0.102572 11 C s 223 0.098026 9 C s 215 -0.095206 9 C s Vector 31 Occ=2.000000D+00 E=-5.516104D-01 MO Center= -7.6D-01, 1.3D-01, -1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.306816 7 C s 122 -0.207695 5 C s 422 0.114626 16 N s 157 -0.107761 7 C s 165 0.100235 7 C s 306 -0.098917 12 N s 219 0.098105 9 C s 126 -0.094177 5 C s 125 -0.092985 5 C pz 455 -0.092505 17 O s Vector 32 Occ=2.000000D+00 E=-5.104126D-01 MO Center= -3.4D-01, 1.5D+00, 1.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.202280 16 N s 480 -0.171705 18 O s 484 -0.168903 18 O s 395 -0.148651 15 O py 190 -0.146231 8 C s 220 0.145092 9 C px 194 -0.128263 8 C s 426 0.125069 16 N s 455 -0.124802 17 O s 122 0.114709 5 C s Vector 33 Occ=2.000000D+00 E=-4.785545D-01 MO Center= 7.1D-01, -5.7D-01, 2.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.220969 12 N s 339 -0.184253 13 O s 35 -0.181431 2 N s 248 -0.177745 10 C s 335 -0.173837 13 O s 68 0.169422 3 O s 368 -0.158452 14 O s 64 0.157356 3 O s 364 -0.149845 14 O s 93 0.141860 4 C s Vector 34 Occ=2.000000D+00 E=-4.521539D-01 MO Center= -3.1D-01, -4.0D-01, 5.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.163598 3 O s 64 0.141728 3 O s 10 0.134827 1 O s 169 -0.130960 7 C s 451 0.131031 17 O s 455 0.131331 17 O s 35 -0.129663 2 N s 368 0.125954 14 O s 6 0.122654 1 O s 484 0.122693 18 O s Vector 35 Occ=2.000000D+00 E=-4.406463D-01 MO Center= -6.3D-02, -1.9D-01, 1.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 395 0.182583 15 O py 10 0.176553 1 O s 6 0.163345 1 O s 399 0.128467 15 O py 451 -0.128124 17 O s 391 0.125715 15 O py 277 -0.122273 11 C s 37 0.120803 2 N py 455 -0.116992 17 O s 248 0.105877 10 C s Vector 36 Occ=2.000000D+00 E=-4.336095D-01 MO Center= 7.0D-01, 7.1D-01, 4.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 0.137319 13 O s 221 0.135603 9 C py 424 0.132362 16 N py 430 0.132055 16 N s 335 0.123516 13 O s 250 -0.117716 10 C py 455 -0.116491 17 O s 220 -0.106610 9 C px 278 0.104745 11 C px 309 -0.103786 12 N pz Vector 37 Occ=2.000000D+00 E=-4.214669D-01 MO Center= -2.6D-01, -2.6D-01, 1.0D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.240402 7 C s 425 -0.170073 16 N pz 38 -0.157636 2 N pz 130 -0.150833 5 C s 126 0.142369 5 C s 43 0.133089 2 N s 309 -0.130373 12 N pz 133 0.123819 5 C pz 430 0.114489 16 N s 102 0.112349 4 C px Vector 38 Occ=2.000000D+00 E=-4.173968D-01 MO Center= -1.1D+00, -9.0D-01, -2.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.247718 2 N pz 34 0.162616 2 N pz 42 0.157000 2 N pz 425 -0.151857 16 N pz 9 0.126203 1 O pz 67 0.106360 3 O pz 421 -0.099682 16 N pz 429 -0.097958 16 N pz 13 0.094376 1 O pz 65 -0.089574 3 O px Vector 39 Occ=2.000000D+00 E=-4.130416D-01 MO Center= 2.0D+00, -2.7D-01, 7.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.204357 12 N px 309 -0.174455 12 N pz 303 0.135287 12 N px 313 -0.126818 12 N pz 367 -0.126369 14 O pz 368 -0.121198 14 O s 305 -0.114204 12 N pz 364 -0.104722 14 O s 337 -0.099340 13 O py 338 -0.096907 13 O pz Vector 40 Occ=2.000000D+00 E=-4.105947D-01 MO Center= 6.7D-01, 9.6D-02, 3.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 0.201578 12 N pz 425 -0.173318 16 N pz 305 0.132375 12 N pz 368 -0.132850 14 O s 313 0.121495 12 N pz 429 -0.114845 16 N pz 421 -0.113799 16 N pz 364 -0.112598 14 O s 126 0.108123 5 C s 366 0.106973 14 O py Vector 41 Occ=2.000000D+00 E=-4.053360D-01 MO Center= -1.3D+00, -2.7D-01, -3.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 -0.178332 18 O s 423 -0.173988 16 N px 36 0.166182 2 N px 68 0.155764 3 O s 480 -0.150165 18 O s 64 0.127745 3 O s 419 -0.115036 16 N px 481 0.114688 18 O px 93 -0.110717 4 C s 32 0.109270 2 N px Vector 42 Occ=2.000000D+00 E=-3.933291D-01 MO Center= -1.4D+00, -3.3D-01, -3.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.174626 1 O s 484 -0.173272 18 O s 68 -0.160615 3 O s 423 -0.157541 16 N px 36 -0.153214 2 N px 8 -0.141323 1 O py 169 0.140748 7 C s 65 0.133782 3 O px 481 0.133945 18 O px 455 0.131906 17 O s Vector 43 Occ=2.000000D+00 E=-3.909191D-01 MO Center= 2.2D+00, -8.3D-02, 7.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -0.242946 13 O s 308 0.224299 12 N py 335 -0.190188 13 O s 368 0.184110 14 O s 337 -0.162328 13 O py 316 -0.152306 12 N py 304 0.146029 12 N py 364 0.137646 14 O s 336 -0.135574 13 O px 366 -0.125985 14 O py Vector 44 Occ=2.000000D+00 E=-3.716451D-01 MO Center= -5.7D-01, 7.0D-01, -1.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.144071 15 O px 481 -0.137551 18 O px 397 0.135150 15 O s 484 0.128973 18 O s 124 0.127411 5 C py 393 0.122099 15 O s 430 0.117963 16 N s 398 0.110774 15 O px 190 0.105312 8 C s 425 0.103320 16 N pz Vector 45 Occ=2.000000D+00 E=-3.454129D-01 MO Center= -3.0D-01, -2.8D-01, -5.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 0.143328 7 C px 123 0.137309 5 C px 278 0.124103 11 C px 250 -0.120949 10 C py 147 -0.102640 6 H s 158 0.102982 7 C px 515 0.099664 20 H s 119 0.096629 5 C px 279 0.096941 11 C py 94 -0.091085 4 C px Vector 46 Occ=2.000000D+00 E=-3.283264D-01 MO Center= 1.1D-01, 2.8D-01, -2.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.134866 11 C py 222 0.123673 9 C pz 250 -0.123296 10 C py 396 0.120971 15 O pz 125 0.118150 5 C pz 164 -0.110633 7 C pz 169 -0.107366 7 C s 400 0.107500 15 O pz 395 -0.100048 15 O py 525 0.098543 21 H s Vector 47 Occ=2.000000D+00 E=-3.198326D-01 MO Center= 1.7D-01, 5.0D-01, -1.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.208041 15 O pz 400 0.174119 15 O pz 392 0.142584 15 O pz 163 -0.127844 7 C py 279 -0.121096 11 C py 221 -0.102739 9 C py 222 0.100079 9 C pz 525 -0.098981 21 H s 535 0.096893 22 H s 159 -0.092066 7 C py Vector 48 Occ=2.000000D+00 E=-3.124175D-01 MO Center= -1.4D-02, 1.0D+00, -4.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.215814 15 O px 398 0.172376 15 O px 390 0.149273 15 O px 505 0.138309 19 H s 397 0.132839 15 O s 222 -0.129215 9 C pz 164 -0.121749 7 C pz 396 -0.107571 15 O pz 504 0.103118 19 H s 125 0.100693 5 C pz Vector 49 Occ=2.000000D+00 E=-2.891291D-01 MO Center= -4.7D-01, 2.6D-01, -8.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.202116 7 C s 125 0.190160 5 C pz 164 -0.162198 7 C pz 515 0.151161 20 H s 430 -0.141797 16 N s 396 -0.133032 15 O pz 121 0.126812 5 C pz 162 0.126753 7 C px 130 0.117057 5 C s 168 -0.117553 7 C pz Vector 50 Occ=2.000000D+00 E=-2.708050D-01 MO Center= -8.5D-01, 5.0D-02, -1.2D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.192055 7 C py 525 0.165327 21 H s 124 -0.156192 5 C py 167 0.141322 7 C py 159 0.138749 7 C py 505 -0.132423 19 H s 128 -0.125987 5 C py 524 0.119479 21 H s 394 0.118745 15 O px 120 -0.104937 5 C py Vector 51 Occ=2.000000D+00 E=-2.569175D-01 MO Center= -8.0D-01, 1.9D-01, -9.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.193465 5 C px 162 -0.161830 7 C px 127 0.147406 5 C px 147 -0.147832 6 H s 515 -0.144679 20 H s 119 0.132849 5 C px 158 -0.116526 7 C px 166 -0.116237 7 C px 146 -0.113134 6 H s 514 -0.103640 20 H s Vector 52 Occ=2.000000D+00 E=-2.265270D-01 MO Center= 5.3D-01, -4.3D-01, 1.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.208624 11 C pz 251 0.169819 10 C pz 284 0.150542 11 C pz 169 -0.145306 7 C s 255 0.140213 10 C pz 276 0.137130 11 C pz 396 -0.129046 15 O pz 96 0.128262 4 C pz 400 -0.120151 15 O pz 247 0.110960 10 C pz Vector 53 Occ=2.000000D+00 E=-2.115348D-01 MO Center= -9.9D-02, 8.2D-01, 2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.215707 16 N s 452 -0.176373 17 O px 456 -0.165363 17 O px 169 0.160380 7 C s 336 0.155374 13 O px 453 0.150189 17 O py 482 0.148261 18 O py 340 0.139536 13 O px 486 0.138415 18 O py 457 0.136169 17 O py Vector 54 Occ=2.000000D+00 E=-2.020103D-01 MO Center= -1.3D+00, -1.3D+00, -3.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.254160 2 N s 66 -0.236268 3 O py 70 -0.222929 3 O py 8 -0.182105 1 O py 62 -0.166178 3 O py 12 -0.158397 1 O py 430 -0.150412 16 N s 482 -0.147456 18 O py 103 0.139783 4 C py 486 -0.137557 18 O py Vector 55 Occ=2.000000D+00 E=-2.005554D-01 MO Center= -1.6D+00, 2.0D+00, -4.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.276036 17 O pz 458 0.261127 17 O pz 483 -0.242310 18 O pz 487 -0.221635 18 O pz 450 0.190365 17 O pz 479 -0.166912 18 O pz 133 -0.109134 5 C pz 453 -0.103093 17 O py 452 -0.099921 17 O px 481 0.100033 18 O px Vector 56 Occ=2.000000D+00 E=-1.982745D-01 MO Center= -1.2D+00, -2.7D+00, -4.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.283943 1 O pz 67 -0.268316 3 O pz 13 0.260353 1 O pz 71 -0.247976 3 O pz 5 0.195509 1 O pz 63 -0.184543 3 O pz 65 0.119229 3 O px 69 0.108221 3 O px 43 0.097854 2 N s 7 -0.087145 1 O px Vector 57 Occ=2.000000D+00 E=-1.940950D-01 MO Center= 2.8D+00, -2.1D-01, 1.0D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 338 0.267795 13 O pz 342 0.244072 13 O pz 314 0.226029 12 N s 367 -0.225793 14 O pz 365 0.216548 14 O px 371 -0.208190 14 O pz 369 0.201171 14 O px 334 0.184689 13 O pz 257 -0.161290 10 C px 363 -0.154909 14 O pz Vector 58 Occ=2.000000D+00 E=-1.921071D-01 MO Center= 1.9D+00, 2.2D-01, 7.8D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 367 0.203816 14 O pz 336 0.188157 13 O px 365 0.187981 14 O px 371 0.187545 14 O pz 369 0.174565 14 O px 340 0.164279 13 O px 430 -0.163719 16 N s 252 0.161268 10 C s 482 -0.153930 18 O py 486 -0.146472 18 O py Vector 59 Occ=2.000000D+00 E=-1.824865D-01 MO Center= -6.6D-01, 1.7D+00, 1.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.284744 18 O py 486 0.270242 18 O py 452 0.222693 17 O px 456 0.205170 17 O px 478 0.198027 18 O py 488 -0.171570 18 O s 448 0.154655 17 O px 132 -0.149125 5 C py 431 -0.140400 16 N px 430 0.116626 16 N s Vector 60 Occ=2.000000D+00 E=-1.782469D-01 MO Center= -1.3D+00, -2.8D+00, -4.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.302938 3 O py 70 0.289827 3 O py 7 -0.268254 1 O px 11 -0.243514 1 O px 62 0.210454 3 O py 72 0.195351 3 O s 3 -0.188059 1 O px 44 0.184501 2 N px 14 -0.144823 1 O s 287 0.127238 11 C py Vector 61 Occ=2.000000D+00 E=-1.688152D-01 MO Center= 2.2D+00, 5.8D-01, 8.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.225722 13 O px 340 0.218925 13 O px 337 -0.207500 13 O py 365 -0.185226 14 O px 369 -0.185352 14 O px 341 -0.178956 13 O py 366 -0.169666 14 O py 316 0.160937 12 N py 332 0.154931 13 O px 333 -0.146656 13 O py Vector 62 Occ=2.000000D+00 E=-1.570149D-01 MO Center= -2.8D-01, 7.2D-01, 1.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.197786 8 C pz 396 -0.186396 15 O pz 400 -0.181853 15 O pz 197 0.165270 8 C pz 201 0.139216 8 C pz 96 -0.130476 4 C pz 189 0.129837 8 C pz 392 -0.127649 15 O pz 483 -0.121048 18 O pz 222 0.120028 9 C pz Vector 63 Occ=2.000000D+00 E=-1.059138D-01 MO Center= 2.2D-02, -5.2D-02, 1.7D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 255 0.209872 10 C pz 251 0.204664 10 C pz 96 -0.173052 4 C pz 100 -0.172795 4 C pz 197 -0.163452 8 C pz 193 -0.157234 8 C pz 247 0.134312 10 C pz 259 0.116322 10 C pz 92 -0.113265 4 C pz 487 0.109673 18 O pz Vector 64 Occ=0.000000D+00 E= 8.818015D-03 MO Center= -5.2D-01, -1.0D+00, -8.7D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.239533 2 N pz 288 -0.234572 11 C pz 507 0.221958 19 H s 43 0.218535 2 N s 38 0.213096 2 N pz 284 -0.210974 11 C pz 71 -0.182700 3 O pz 131 -0.179735 5 C px 280 -0.177627 11 C pz 13 -0.168117 1 O pz Vector 65 Occ=0.000000D+00 E= 1.948806D-02 MO Center= 9.2D-01, 5.9D-01, 4.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 313 0.255166 12 N pz 309 0.224049 12 N pz 126 0.218692 5 C s 429 0.207071 16 N pz 149 -0.195866 6 H s 342 -0.187504 13 O pz 425 0.182165 16 N pz 226 -0.179510 9 C pz 371 -0.178615 14 O pz 133 0.171324 5 C pz Vector 66 Occ=0.000000D+00 E= 7.405846D-02 MO Center= 1.5D-01, -1.2D-01, -3.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.888307 7 C s 130 -1.167102 5 C s 133 0.882950 5 C pz 527 -0.793410 21 H s 507 -0.781783 19 H s 172 0.448568 7 C pz 259 -0.387969 10 C pz 165 0.379085 7 C s 200 0.367291 8 C py 517 -0.367671 20 H s Vector 67 Occ=0.000000D+00 E= 8.943010D-02 MO Center= -4.6D-01, 8.1D-03, -2.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.852824 7 C s 133 4.379767 5 C pz 130 -3.865402 5 C s 517 -2.396468 20 H s 199 1.973123 8 C px 102 1.900327 4 C px 172 1.854620 7 C pz 131 -1.836463 5 C px 430 1.705840 16 N s 43 1.548462 2 N s Vector 68 Occ=0.000000D+00 E= 1.077337D-01 MO Center= -5.3D-01, 9.0D-01, -2.1D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.410181 7 C s 130 -4.325985 5 C s 149 2.796840 6 H s 314 -2.599734 12 N s 133 2.485513 5 C pz 200 2.468872 8 C py 131 2.303771 5 C px 229 -2.173771 9 C py 547 2.024222 23 H s 172 1.787280 7 C pz Vector 69 Occ=0.000000D+00 E= 1.131192D-01 MO Center= 5.9D-01, -5.3D-01, -6.2D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.775154 22 H s 287 5.318207 11 C py 103 -3.261648 4 C py 229 3.220902 9 C py 43 -2.502105 2 N s 286 -2.512109 11 C px 527 -2.336813 21 H s 547 -2.250493 23 H s 132 2.156187 5 C py 258 -2.079913 10 C py Vector 70 Occ=0.000000D+00 E= 1.143173D-01 MO Center= -1.6D+00, 4.3D-02, -1.3D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.552104 6 H s 131 3.136490 5 C px 517 -2.648637 20 H s 130 -2.240405 5 C s 430 2.162669 16 N s 169 1.729271 7 C s 507 1.695000 19 H s 256 -1.482048 10 C s 527 1.251463 21 H s 201 1.211530 8 C pz Vector 71 Occ=0.000000D+00 E= 1.289499D-01 MO Center= -4.6D-01, -3.7D-01, -5.8D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.473995 7 C s 430 1.190099 16 N s 130 -1.155301 5 C s 104 1.126154 4 C pz 314 0.944899 12 N s 199 0.834747 8 C px 286 0.782887 11 C px 43 0.680430 2 N s 288 -0.669326 11 C pz 257 -0.665753 10 C px Vector 72 Occ=0.000000D+00 E= 1.331461D-01 MO Center= -1.3D+00, 4.5D-01, -2.0D+00, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 5.154718 19 H s 527 -2.745234 21 H s 547 2.373129 23 H s 149 -2.229982 6 H s 131 -2.005234 5 C px 171 1.889159 7 C py 517 -1.894433 20 H s 169 -1.712960 7 C s 229 -1.555267 9 C py 200 -1.224248 8 C py Vector 73 Occ=0.000000D+00 E= 1.343313D-01 MO Center= -8.3D-02, -4.8D-01, -9.7D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.172046 22 H s 131 -4.364336 5 C px 527 4.367375 21 H s 517 -4.099033 20 H s 149 -3.317879 6 H s 287 2.724270 11 C py 170 2.387425 7 C px 286 -2.263765 11 C px 430 2.122100 16 N s 43 1.998283 2 N s Vector 74 Occ=0.000000D+00 E= 1.507132D-01 MO Center= 7.6D-01, -2.9D-01, 3.7D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.873330 10 C px 169 8.475214 7 C s 199 6.781964 8 C px 102 6.551475 4 C px 43 6.302229 2 N s 430 6.193742 16 N s 314 -5.632603 12 N s 130 -5.033957 5 C s 103 4.350310 4 C py 133 3.589699 5 C pz Vector 75 Occ=0.000000D+00 E= 1.560244D-01 MO Center= -8.5D-01, 2.9D-01, 3.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 -7.182638 5 C s 169 6.989550 7 C s 430 6.967777 16 N s 43 6.819056 2 N s 102 4.432994 4 C px 199 3.975415 8 C px 133 3.781238 5 C pz 256 -3.575735 10 C s 101 -3.305600 4 C s 198 -3.193979 8 C s Vector 76 Occ=0.000000D+00 E= 1.619445D-01 MO Center= -4.7D-01, 7.1D-02, -2.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.908450 7 C s 133 12.663329 5 C pz 130 -11.513285 5 C s 172 8.246448 7 C pz 199 6.148860 8 C px 102 6.092342 4 C px 131 -5.804186 5 C px 149 -5.003445 6 H s 430 4.724126 16 N s 43 4.619166 2 N s Vector 77 Occ=0.000000D+00 E= 1.711728D-01 MO Center= -4.5D-01, -1.4D-01, -8.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 4.960885 5 C py 171 -3.565915 7 C py 314 -2.589905 12 N s 229 -2.310834 9 C py 527 2.237438 21 H s 102 2.155651 4 C px 257 2.116515 10 C px 14 2.057803 1 O s 45 2.002958 2 N py 133 1.848186 5 C pz Vector 78 Occ=0.000000D+00 E= 1.730965D-01 MO Center= -6.1D-01, -2.7D-02, -2.8D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.758342 8 C py 430 -7.009189 16 N s 103 6.768171 4 C py 43 4.975703 2 N s 527 -4.602485 21 H s 132 -4.433032 5 C py 507 4.022585 19 H s 199 -3.906996 8 C px 537 3.651888 22 H s 171 3.459652 7 C py Vector 79 Occ=0.000000D+00 E= 1.873849D-01 MO Center= 1.7D-01, 8.3D-02, -2.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.514162 7 C s 229 -3.862379 9 C py 133 2.950165 5 C pz 200 2.956420 8 C py 537 -2.641169 22 H s 430 -2.020710 16 N s 401 1.779448 15 O s 288 1.766606 11 C pz 259 -1.757702 10 C pz 507 -1.715692 19 H s Vector 80 Occ=0.000000D+00 E= 1.882260D-01 MO Center= 6.6D-01, -1.1D-01, 2.8D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.354493 7 C s 130 -7.936520 5 C s 133 5.987715 5 C pz 199 4.640341 8 C px 430 4.125013 16 N s 102 3.714528 4 C px 198 -3.534427 8 C s 256 -3.504671 10 C s 101 -3.424791 4 C s 172 3.363742 7 C pz Vector 81 Occ=0.000000D+00 E= 2.006054D-01 MO Center= 4.1D-01, 6.9D-01, -2.3D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.514603 12 N s 132 5.340055 5 C py 257 -4.820166 10 C px 229 4.783554 9 C py 287 3.608106 11 C py 343 -3.531850 13 O s 103 -3.474219 4 C py 228 3.370897 9 C px 169 3.178934 7 C s 537 2.882410 22 H s Vector 82 Occ=0.000000D+00 E= 2.036281D-01 MO Center= 5.8D-02, -1.5D-01, 4.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.539207 2 N s 169 -6.069218 7 C s 103 3.558732 4 C py 230 3.048278 9 C pz 14 -2.966174 1 O s 287 -2.595267 11 C py 517 2.548421 20 H s 102 2.500319 4 C px 72 -2.366434 3 O s 132 2.344992 5 C py Vector 83 Occ=0.000000D+00 E= 2.078072D-01 MO Center= -6.6D-01, -1.3D-02, -4.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.643034 7 C s 132 -3.705518 5 C py 43 3.113262 2 N s 133 2.983800 5 C pz 287 -2.889037 11 C py 259 -2.792168 10 C pz 200 2.764182 8 C py 430 -2.768590 16 N s 527 -2.755431 21 H s 229 -2.501786 9 C py Vector 84 Occ=0.000000D+00 E= 2.088978D-01 MO Center= 9.1D-02, -3.4D-01, -4.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.594009 7 C s 314 8.087070 12 N s 257 -5.662051 10 C px 133 5.508029 5 C pz 130 -4.328370 5 C s 131 -4.334403 5 C px 43 2.688478 2 N s 228 2.650953 9 C px 517 -2.604668 20 H s 170 2.394928 7 C px Vector 85 Occ=0.000000D+00 E= 2.179354D-01 MO Center= -6.4D-02, -6.8D-01, -3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.132766 7 C s 130 -6.830779 5 C s 199 5.573290 8 C px 287 4.964594 11 C py 537 4.532710 22 H s 430 4.092841 16 N s 257 3.879914 10 C px 133 3.793652 5 C pz 149 3.744396 6 H s 517 -3.226844 20 H s Vector 86 Occ=0.000000D+00 E= 2.205169D-01 MO Center= -8.4D-01, -3.7D-01, -3.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 5.333662 5 C px 287 -4.470607 11 C py 430 -4.349337 16 N s 286 4.124268 11 C px 201 3.895910 8 C pz 149 3.842479 6 H s 537 -3.159374 22 H s 132 -2.965984 5 C py 104 2.950726 4 C pz 507 2.886720 19 H s Vector 87 Occ=0.000000D+00 E= 2.262032D-01 MO Center= -6.3D-01, 3.1D-01, -6.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.362659 7 C s 130 -10.837161 5 C s 172 5.485444 7 C pz 131 5.205641 5 C px 133 5.008116 5 C pz 198 -4.300809 8 C s 101 -3.801108 4 C s 227 -3.704616 9 C s 285 -3.631412 11 C s 201 3.602003 8 C pz Vector 88 Occ=0.000000D+00 E= 2.281672D-01 MO Center= -1.1D-01, -5.1D-01, -5.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 -6.178706 11 C py 537 -5.940020 22 H s 43 5.770294 2 N s 286 5.204410 11 C px 131 4.442477 5 C px 149 4.366238 6 H s 103 4.118902 4 C py 169 3.752665 7 C s 257 -2.869461 10 C px 104 2.845825 4 C pz Vector 89 Occ=0.000000D+00 E= 2.354325D-01 MO Center= 1.2D-01, -4.8D-01, 2.3D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 9.800832 12 N s 229 6.541521 9 C py 169 -6.226017 7 C s 259 -5.656302 10 C pz 102 -5.145817 4 C px 257 -5.092450 10 C px 430 4.698269 16 N s 200 -4.086975 8 C py 372 -3.699389 14 O s 488 -3.659527 18 O s Vector 90 Occ=0.000000D+00 E= 2.435706D-01 MO Center= 4.4D-01, 4.1D-02, -4.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.905671 7 C s 200 9.043100 8 C py 133 7.306288 5 C pz 430 -5.314162 16 N s 201 -5.223794 8 C pz 229 -5.030674 9 C py 130 -4.641831 5 C s 517 4.086456 20 H s 230 3.789267 9 C pz 258 3.688681 10 C py Vector 91 Occ=0.000000D+00 E= 2.454057D-01 MO Center= -2.7D-01, 5.7D-01, -4.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.971340 7 C s 201 5.099817 8 C pz 314 5.060502 12 N s 131 4.945446 5 C px 488 4.724816 18 O s 130 -4.594909 5 C s 230 -4.594623 9 C pz 430 -4.587164 16 N s 517 4.134775 20 H s 507 -4.048431 19 H s Vector 92 Occ=0.000000D+00 E= 2.469610D-01 MO Center= 3.6D-01, 3.7D-01, -3.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.566845 2 N s 314 6.220615 12 N s 131 -5.375212 5 C px 102 4.673172 4 C px 430 4.533174 16 N s 170 4.278695 7 C px 517 -3.957972 20 H s 507 3.419853 19 H s 130 -3.319564 5 C s 103 3.292115 4 C py Vector 93 Occ=0.000000D+00 E= 2.516855D-01 MO Center= -8.6D-01, -3.0D-01, -1.1D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.791454 7 C s 130 -7.133165 5 C s 527 6.848468 21 H s 133 6.229697 5 C pz 14 -5.488573 1 O s 171 -4.985343 7 C py 43 4.858981 2 N s 72 4.842957 3 O s 172 4.699813 7 C pz 104 4.596377 4 C pz Vector 94 Occ=0.000000D+00 E= 2.536747D-01 MO Center= 3.0D-01, 4.3D-01, -2.3D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.865577 16 N s 316 7.545322 12 N py 343 -6.856847 13 O s 229 6.613676 9 C py 258 -6.220316 10 C py 287 5.930709 11 C py 200 -5.891131 8 C py 459 -5.735722 17 O s 372 5.069455 14 O s 133 -4.999356 5 C pz Vector 95 Occ=0.000000D+00 E= 2.564088D-01 MO Center= -3.1D-01, 6.9D-02, 1.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.714241 7 C s 257 9.046246 10 C px 133 8.485868 5 C pz 199 7.975275 8 C px 43 -5.932326 2 N s 103 -5.522244 4 C py 314 -5.420234 12 N s 229 5.333653 9 C py 149 5.207164 6 H s 228 -5.106201 9 C px Vector 96 Occ=0.000000D+00 E= 2.611009D-01 MO Center= 6.2D-01, -6.8D-01, -3.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.870630 12 N s 169 -7.838457 7 C s 537 -6.245333 22 H s 287 -5.336666 11 C py 430 5.327959 16 N s 200 -4.298817 8 C py 488 -4.204718 18 O s 199 3.739004 8 C px 372 -3.553584 14 O s 228 -3.507089 9 C px Vector 97 Occ=0.000000D+00 E= 2.639369D-01 MO Center= -1.4D-01, 2.2D-01, -3.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.518805 7 C s 257 -11.558490 10 C px 228 10.588324 9 C px 131 10.409874 5 C px 314 9.376066 12 N s 133 8.741280 5 C pz 286 7.788898 11 C px 102 -6.333440 4 C px 199 -6.083743 8 C px 459 -5.803958 17 O s Vector 98 Occ=0.000000D+00 E= 2.729693D-01 MO Center= -4.3D-01, -2.4D-02, -4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.633808 7 C s 130 -9.664144 5 C s 103 -6.756196 4 C py 172 6.501352 7 C pz 133 5.103462 5 C pz 314 -5.016280 12 N s 287 4.738938 11 C py 286 4.133929 11 C px 104 4.097685 4 C pz 201 4.073186 8 C pz Vector 99 Occ=0.000000D+00 E= 2.799384D-01 MO Center= -6.2D-01, 4.3D-01, -9.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.390643 16 N s 200 -11.413732 8 C py 43 -8.845037 2 N s 103 -8.817219 4 C py 199 7.837822 8 C px 459 -5.470577 17 O s 132 4.655059 5 C py 169 4.398727 7 C s 14 4.194357 1 O s 130 -3.621389 5 C s Vector 100 Occ=0.000000D+00 E= 2.838461D-01 MO Center= -3.4D-01, 1.0D-01, -6.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.228924 7 C s 316 -7.618469 12 N py 132 -6.306987 5 C py 343 5.833249 13 O s 131 -5.648163 5 C px 372 -5.261798 14 O s 200 5.098408 8 C py 172 4.949898 7 C pz 133 4.819119 5 C pz 130 -4.563604 5 C s Vector 101 Occ=0.000000D+00 E= 2.861572D-01 MO Center= -7.3D-01, -3.0D-01, -2.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 42.875973 7 C s 130 -23.117612 5 C s 43 22.762028 2 N s 133 21.347690 5 C pz 430 17.642254 16 N s 102 11.820672 4 C px 199 11.277782 8 C px 172 10.786507 7 C pz 256 -9.919063 10 C s 103 9.415139 4 C py Vector 102 Occ=0.000000D+00 E= 2.931374D-01 MO Center= -3.7D-01, -8.8D-02, -5.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.466177 2 N s 169 8.462857 7 C s 103 6.917520 4 C py 314 -6.704886 12 N s 14 -6.508693 1 O s 45 -5.094705 2 N py 286 4.440254 11 C px 229 4.192404 9 C py 372 4.138611 14 O s 44 3.721299 2 N px Vector 103 Occ=0.000000D+00 E= 2.942613D-01 MO Center= -7.0D-01, -7.1D-01, -6.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.007284 7 C s 133 11.057553 5 C pz 314 -10.389518 12 N s 43 -9.811658 2 N s 103 -9.196365 4 C py 257 6.948192 10 C px 200 -6.418577 8 C py 132 5.992830 5 C py 199 5.961770 8 C px 459 -5.703437 17 O s Vector 104 Occ=0.000000D+00 E= 2.971942D-01 MO Center= 6.6D-01, -1.5D-01, 1.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -17.597331 12 N s 43 16.072091 2 N s 257 16.005212 10 C px 103 11.591952 4 C py 102 9.519232 4 C px 104 8.988040 4 C pz 259 8.159912 10 C pz 343 7.086456 13 O s 287 -7.011833 11 C py 258 6.687989 10 C py Vector 105 Occ=0.000000D+00 E= 3.011411D-01 MO Center= -1.5D-01, -2.0D-01, -2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.373743 10 C px 430 13.274941 16 N s 314 -12.143354 12 N s 199 10.367150 8 C px 102 8.222079 4 C px 286 -7.304259 11 C px 43 7.227691 2 N s 133 6.667068 5 C pz 169 5.948458 7 C s 488 -5.767947 18 O s Vector 106 Occ=0.000000D+00 E= 3.047152D-01 MO Center= -3.5D-01, -6.1D-01, -4.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.076311 7 C s 133 16.300727 5 C pz 130 -11.647294 5 C s 102 9.882311 4 C px 44 -9.236092 2 N px 72 -8.233350 3 O s 14 5.819995 1 O s 200 5.418431 8 C py 314 5.238170 12 N s 199 4.556296 8 C px Vector 107 Occ=0.000000D+00 E= 3.119449D-01 MO Center= 3.3D-01, 1.1D-01, 4.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.565192 12 N s 43 -11.751643 2 N s 257 -11.476124 10 C px 200 8.385404 8 C py 169 8.258230 7 C s 430 -8.284299 16 N s 103 -7.282916 4 C py 133 6.108677 5 C pz 102 -5.902719 4 C px 459 5.511657 17 O s Vector 108 Occ=0.000000D+00 E= 3.170499D-01 MO Center= -4.0D-01, -2.3D-01, 2.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 14.856778 16 N s 286 10.007103 11 C px 200 -9.699357 8 C py 199 9.096341 8 C px 488 -9.023842 18 O s 102 -8.652649 4 C px 316 8.512074 12 N py 43 -8.423498 2 N s 258 -8.171644 10 C py 431 -7.831900 16 N px Vector 109 Occ=0.000000D+00 E= 3.240028D-01 MO Center= -1.6D-01, -1.6D-01, -3.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.182958 7 C s 430 19.030941 16 N s 130 -12.150264 5 C s 199 10.670891 8 C px 102 9.062304 4 C px 133 9.025264 5 C pz 131 -8.115177 5 C px 200 -8.040554 8 C py 172 5.862366 7 C pz 256 -5.134547 10 C s Vector 110 Occ=0.000000D+00 E= 3.294083D-01 MO Center= -5.2D-01, -4.4D-02, -3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 11.913160 5 C py 200 -6.842397 8 C py 103 -6.213053 4 C py 459 -5.939078 17 O s 43 -5.904649 2 N s 14 5.589090 1 O s 431 5.020657 16 N px 228 4.559343 9 C px 316 -4.579848 12 N py 372 -4.565109 14 O s Vector 111 Occ=0.000000D+00 E= 3.320311D-01 MO Center= -7.4D-02, -1.1D-01, -1.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.648276 7 C s 43 16.970977 2 N s 130 -11.390340 5 C s 133 8.639010 5 C pz 199 7.977373 8 C px 172 5.740646 7 C pz 316 5.587436 12 N py 103 5.178837 4 C py 228 -5.175624 9 C px 256 -5.106750 10 C s Vector 112 Occ=0.000000D+00 E= 3.389310D-01 MO Center= 3.6D-01, 4.3D-01, -2.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.778356 16 N s 169 10.295220 7 C s 199 8.227732 8 C px 229 7.102704 9 C py 130 -6.869119 5 C s 258 -6.539072 10 C py 200 -5.832801 8 C py 316 5.535574 12 N py 343 -5.090452 13 O s 133 4.992180 5 C pz Vector 113 Occ=0.000000D+00 E= 3.453728D-01 MO Center= 9.4D-02, -8.7D-03, 1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.289268 16 N s 169 7.667499 7 C s 133 6.475942 5 C pz 104 -4.443715 4 C pz 200 -4.181029 8 C py 201 -3.654944 8 C pz 314 3.597515 12 N s 286 3.445117 11 C px 130 -3.355118 5 C s 102 -3.335192 4 C px Vector 114 Occ=0.000000D+00 E= 3.531737D-01 MO Center= 8.6D-01, -2.7D-02, 6.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 8.330655 12 N s 132 -6.101239 5 C py 430 6.015875 16 N s 43 -5.783244 2 N s 488 -5.401851 18 O s 372 -5.123353 14 O s 431 -4.558489 16 N px 169 4.413025 7 C s 316 -4.220373 12 N py 286 -3.944455 11 C px Vector 115 Occ=0.000000D+00 E= 3.539393D-01 MO Center= 2.9D-01, -1.7D-01, 3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.547734 7 C s 133 12.379287 5 C pz 228 8.736360 9 C px 130 -7.249479 5 C s 316 -6.467783 12 N py 102 5.672323 4 C px 200 5.568429 8 C py 257 -5.359379 10 C px 431 5.072453 16 N px 43 5.030449 2 N s Vector 116 Occ=0.000000D+00 E= 3.565132D-01 MO Center= 1.6D-01, 5.8D-01, 4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.191693 16 N s 169 9.328008 7 C s 314 7.299598 12 N s 43 6.230981 2 N s 257 -6.198376 10 C px 130 -5.982239 5 C s 228 5.375723 9 C px 259 -4.671166 10 C pz 133 4.477535 5 C pz 229 4.347931 9 C py Vector 117 Occ=0.000000D+00 E= 3.652484D-01 MO Center= -4.9D-01, 1.4D-01, 2.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.491868 16 N s 200 -7.976095 8 C py 229 6.023255 9 C py 43 -5.881991 2 N s 104 -5.780568 4 C pz 171 5.785218 7 C py 169 5.695922 7 C s 201 5.475303 8 C pz 258 -5.435712 10 C py 287 5.432684 11 C py Vector 118 Occ=0.000000D+00 E= 3.697280D-01 MO Center= -3.5D-01, -1.9D-01, 3.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.528752 5 C py 43 10.367152 2 N s 430 -9.112006 16 N s 431 8.085444 16 N px 257 -7.618741 10 C px 199 -7.420438 8 C px 488 7.362757 18 O s 169 -7.010780 7 C s 432 6.226547 16 N py 287 5.802686 11 C py Vector 119 Occ=0.000000D+00 E= 3.736921D-01 MO Center= 1.4D-01, -4.7D-01, -4.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.939173 2 N s 169 11.676702 7 C s 102 11.397758 4 C px 314 10.498561 12 N s 130 -10.215166 5 C s 103 8.341431 4 C py 72 -7.548029 3 O s 256 -7.417156 10 C s 44 -7.184359 2 N px 287 -7.053766 11 C py Vector 120 Occ=0.000000D+00 E= 3.758801D-01 MO Center= -5.1D-01, -1.7D-01, 5.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 9.134667 16 N s 132 -7.633235 5 C py 43 6.529200 2 N s 229 -5.976287 9 C py 44 5.644941 2 N px 14 -5.436684 1 O s 103 4.928783 4 C py 130 -4.206908 5 C s 45 -4.123930 2 N py 286 4.031589 11 C px Vector 121 Occ=0.000000D+00 E= 3.824211D-01 MO Center= 2.0D-01, 1.0D-01, -4.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.065613 7 C s 430 -3.921666 16 N s 172 3.754117 7 C pz 286 -3.659481 11 C px 516 -3.598561 20 H s 223 3.485425 9 C s 317 -3.332531 12 N pz 431 2.987048 16 N px 130 -2.916526 5 C s 259 2.865168 10 C pz Vector 122 Occ=0.000000D+00 E= 3.896883D-01 MO Center= 3.7D-01, -1.9D-01, 3.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 5.947550 11 C py 430 5.739461 16 N s 169 4.909581 7 C s 132 4.855713 5 C py 130 -4.668417 5 C s 229 4.455454 9 C py 258 -4.235003 10 C py 314 4.235487 12 N s 104 4.203266 4 C pz 537 4.217366 22 H s Vector 123 Occ=0.000000D+00 E= 3.933901D-01 MO Center= -8.1D-01, -3.0D-01, -3.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.818263 7 C s 131 -6.799567 5 C px 132 -5.559021 5 C py 149 -5.144572 6 H s 200 5.027389 8 C py 133 4.788247 5 C pz 148 -3.498357 6 H s 43 -2.936940 2 N s 165 2.752682 7 C s 257 -2.708474 10 C px Vector 124 Occ=0.000000D+00 E= 4.001285D-01 MO Center= 2.3D-01, -1.0D-01, 3.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.939579 7 C s 130 -6.751584 5 C s 287 5.227998 11 C py 133 4.920580 5 C pz 131 4.813513 5 C px 537 4.196130 22 H s 285 -4.068015 11 C s 257 3.902019 10 C px 230 -3.557298 9 C pz 103 -3.174892 4 C py Vector 125 Occ=0.000000D+00 E= 4.070294D-01 MO Center= -2.3D-01, 6.0D-01, 2.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 9.874193 5 C py 43 7.367443 2 N s 287 6.517720 11 C py 169 6.482840 7 C s 229 6.332928 9 C py 103 -5.676235 4 C py 316 5.675100 12 N py 200 -4.740480 8 C py 258 -4.222512 10 C py 488 -4.069260 18 O s Vector 126 Occ=0.000000D+00 E= 4.086085D-01 MO Center= 3.5D-01, 4.4D-01, 1.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.189918 7 C s 130 -9.974440 5 C s 133 9.253312 5 C pz 229 -8.485274 9 C py 200 7.009578 8 C py 259 -6.247652 10 C pz 316 -5.242678 12 N py 230 5.169440 9 C pz 258 4.614900 10 C py 44 -4.563394 2 N px Vector 127 Occ=0.000000D+00 E= 4.104042D-01 MO Center= -3.3D-01, 2.9D-01, -1.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 6.274969 5 C px 169 -5.001876 7 C s 102 -4.704294 4 C px 44 4.428240 2 N px 171 -4.285809 7 C py 14 -4.127493 1 O s 72 4.029728 3 O s 286 4.001753 11 C px 488 -3.473771 18 O s 149 3.172384 6 H s Vector 128 Occ=0.000000D+00 E= 4.130099D-01 MO Center= 5.0D-02, -1.1D-01, -2.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.077768 7 C s 286 9.142058 11 C px 199 6.997718 8 C px 104 6.156524 4 C pz 431 -5.088764 16 N px 102 -4.961406 4 C px 130 -4.642247 5 C s 537 -4.544031 22 H s 401 -3.990074 15 O s 200 -3.749530 8 C py Vector 129 Occ=0.000000D+00 E= 4.172239D-01 MO Center= 1.2D-01, 6.0D-01, 3.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 11.452182 5 C px 286 11.024263 11 C px 102 -9.641509 4 C px 199 -9.425284 8 C px 169 8.729618 7 C s 257 -8.670382 10 C px 228 7.986175 9 C px 316 6.561191 12 N py 44 6.366324 2 N px 72 5.826116 3 O s Vector 130 Occ=0.000000D+00 E= 4.210085D-01 MO Center= -4.9D-01, -1.3D-01, -1.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.295645 7 C s 130 -11.348340 5 C s 430 7.275119 16 N s 172 6.511548 7 C pz 131 5.540298 5 C px 259 -5.094647 10 C pz 101 -5.057216 4 C s 198 -4.753025 8 C s 256 -4.744320 10 C s 43 4.504955 2 N s Vector 131 Occ=0.000000D+00 E= 4.319008D-01 MO Center= -2.7D-01, 1.1D+00, 2.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 12.513304 8 C px 228 -10.301445 9 C px 133 9.867938 5 C pz 201 -9.193610 8 C pz 257 9.146471 10 C px 102 8.051521 4 C px 286 -7.042738 11 C px 431 -6.769342 16 N px 230 5.653764 9 C pz 131 -5.094907 5 C px Vector 132 Occ=0.000000D+00 E= 4.337515D-01 MO Center= -3.0D-01, 3.4D-01, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.238233 7 C s 316 -6.436664 12 N py 433 5.769943 16 N pz 130 -5.560363 5 C s 43 5.454426 2 N s 102 4.915299 4 C px 229 -4.504568 9 C py 258 4.468751 10 C py 517 -4.379944 20 H s 133 3.986189 5 C pz Vector 133 Occ=0.000000D+00 E= 4.361479D-01 MO Center= 9.6D-01, 3.0D-02, 3.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 10.083286 8 C py 316 -9.421643 12 N py 132 -7.909533 5 C py 430 -7.773177 16 N s 44 6.396704 2 N px 258 6.183997 10 C py 103 5.916582 4 C py 432 -5.771594 16 N py 343 5.380862 13 O s 229 -5.135666 9 C py Vector 134 Occ=0.000000D+00 E= 4.373770D-01 MO Center= -5.1D-01, -2.4D-01, -1.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 12.414705 8 C py 132 -10.131657 5 C py 432 -9.181591 16 N py 104 8.629637 4 C pz 103 7.810466 4 C py 169 7.174755 7 C s 130 -6.483766 5 C s 102 5.888390 4 C px 288 -5.157717 11 C pz 228 4.948779 9 C px Vector 135 Occ=0.000000D+00 E= 4.402518D-01 MO Center= 3.5D-01, -1.9D-01, -1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.514706 7 C s 102 11.620385 4 C px 199 11.186657 8 C px 130 -10.468809 5 C s 259 9.766309 10 C pz 230 -9.430133 9 C pz 201 9.220547 8 C pz 257 8.824526 10 C px 44 -8.210752 2 N px 430 7.420898 16 N s Vector 136 Occ=0.000000D+00 E= 4.424854D-01 MO Center= -5.0D-01, 9.6D-01, 1.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.956883 10 C px 546 8.910407 23 H s 229 8.202958 9 C py 286 -8.165935 11 C px 401 -6.725693 15 O s 102 6.480850 4 C px 199 6.511989 8 C px 228 -6.225652 9 C px 200 -5.438727 8 C py 131 -5.021537 5 C px Vector 137 Occ=0.000000D+00 E= 4.473067D-01 MO Center= 3.0D-01, -2.7D-01, 2.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.700105 10 C px 287 -8.359865 11 C py 103 7.883560 4 C py 169 -6.169356 7 C s 315 -6.188655 12 N px 314 5.044761 12 N s 200 -4.850279 8 C py 228 -4.590273 9 C px 401 4.602326 15 O s 130 4.529802 5 C s Vector 138 Occ=0.000000D+00 E= 4.502672D-01 MO Center= 4.7D-01, -1.5D-01, 4.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.551231 7 C s 130 -10.318945 5 C s 286 9.032574 11 C px 133 8.557421 5 C pz 103 -8.453833 4 C py 132 8.458017 5 C py 287 7.727826 11 C py 316 7.715688 12 N py 43 7.401977 2 N s 314 -6.641253 12 N s Vector 139 Occ=0.000000D+00 E= 4.588627D-01 MO Center= 3.0D-02, -6.3D-01, 8.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -10.111241 7 C s 132 9.918767 5 C py 287 8.510551 11 C py 229 8.197698 9 C py 45 7.943383 2 N py 103 -7.857955 4 C py 258 -7.606138 10 C py 14 6.500332 1 O s 257 6.393455 10 C px 315 -6.067668 12 N px Vector 140 Occ=0.000000D+00 E= 4.609409D-01 MO Center= 2.6D-01, -5.4D-01, 3.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 258 7.344329 10 C py 316 -6.309553 12 N py 169 -5.967299 7 C s 401 -5.937071 15 O s 45 5.587648 2 N py 228 4.691355 9 C px 431 4.603949 16 N px 343 4.335050 13 O s 132 4.200905 5 C py 229 -4.106588 9 C py Vector 141 Occ=0.000000D+00 E= 4.651781D-01 MO Center= -7.2D-02, 7.1D-02, 2.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 14.673954 5 C py 286 -7.210266 11 C px 200 -7.061908 8 C py 316 -7.096988 12 N py 44 -6.670296 2 N px 104 6.192904 4 C pz 430 -6.065192 16 N s 432 5.983324 16 N py 46 -5.597575 2 N pz 343 5.496774 13 O s Vector 142 Occ=0.000000D+00 E= 4.731195D-01 MO Center= 4.8D-01, -1.7D-01, 2.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 -9.413075 15 O s 257 9.298058 10 C px 44 -8.335102 2 N px 169 -8.013848 7 C s 546 7.584567 23 H s 315 -7.349886 12 N px 228 -7.100802 9 C px 97 6.933962 4 C s 102 6.601923 4 C px 286 -5.994228 11 C px Vector 143 Occ=0.000000D+00 E= 4.767912D-01 MO Center= -1.3D-01, -4.9D-01, -2.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.268520 7 C s 43 10.909346 2 N s 130 -10.341036 5 C s 430 10.036010 16 N s 133 7.882434 5 C pz 14 -7.116132 1 O s 228 6.702120 9 C px 252 -6.565179 10 C s 45 -6.153293 2 N py 287 5.654752 11 C py Vector 144 Occ=0.000000D+00 E= 4.862582D-01 MO Center= -5.7D-02, 1.1D+00, 1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 10.399772 8 C px 200 -9.965428 8 C py 432 8.791791 16 N py 194 8.736475 8 C s 430 8.303429 16 N s 431 -7.312363 16 N px 169 7.133300 7 C s 228 -6.416186 9 C px 546 -5.401559 23 H s 133 5.340693 5 C pz Vector 145 Occ=0.000000D+00 E= 4.963264D-01 MO Center= 6.3D-01, 1.2D-01, 1.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 11.679560 11 C px 102 -10.275078 4 C px 229 8.533358 9 C py 258 -8.407555 10 C py 200 -8.256654 8 C py 257 -8.243313 10 C px 316 8.139550 12 N py 132 7.976093 5 C py 287 7.239851 11 C py 72 6.901586 3 O s Vector 146 Occ=0.000000D+00 E= 5.014863D-01 MO Center= 2.1D-01, 7.0D-02, 1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.564880 7 C s 314 13.674754 12 N s 130 -11.153867 5 C s 43 8.982212 2 N s 133 8.331051 5 C pz 228 7.844761 9 C px 372 -7.664147 14 O s 257 -6.884925 10 C px 343 -5.875713 13 O s 459 -5.329174 17 O s Vector 147 Occ=0.000000D+00 E= 5.063012D-01 MO Center= 2.2D-01, -7.7D-01, -1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 25.005144 2 N s 314 15.358615 12 N s 257 -12.969607 10 C px 132 9.250489 5 C py 72 -8.759758 3 O s 229 8.257523 9 C py 343 -8.198975 13 O s 315 8.145532 12 N px 287 8.098236 11 C py 258 -7.085037 10 C py Vector 148 Occ=0.000000D+00 E= 5.155630D-01 MO Center= 3.4D-01, 2.4D-02, 3.3D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 23.933306 12 N s 169 20.587647 7 C s 43 -13.986378 2 N s 430 -13.216389 16 N s 133 11.051968 5 C pz 257 -10.458453 10 C px 130 -9.626162 5 C s 200 9.570438 8 C py 372 -8.943680 14 O s 459 7.756586 17 O s Vector 149 Occ=0.000000D+00 E= 5.296274D-01 MO Center= -9.6D-01, 3.7D-01, -2.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.055085 7 C s 430 16.701968 16 N s 199 14.640189 8 C px 200 -14.517832 8 C py 257 10.875196 10 C px 432 9.508315 16 N py 133 9.352770 5 C pz 431 -9.144866 16 N px 287 -7.811826 11 C py 228 -7.415387 9 C px Vector 150 Occ=0.000000D+00 E= 5.319406D-01 MO Center= 4.5D-01, -1.0D+00, 1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -8.629621 3 O s 43 8.513333 2 N s 131 6.189804 5 C px 287 -6.010419 11 C py 316 5.550917 12 N py 343 -5.462022 13 O s 314 5.326248 12 N s 44 -4.737595 2 N px 488 -4.230512 18 O s 170 -4.070693 7 C px Vector 151 Occ=0.000000D+00 E= 5.384372D-01 MO Center= -3.9D-01, 8.3D-01, 9.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -15.077671 16 N s 43 14.732233 2 N s 132 8.966861 5 C py 488 7.850405 18 O s 14 -7.603078 1 O s 459 6.579745 17 O s 169 5.901058 7 C s 126 -5.592131 5 C s 97 3.845708 4 C s 402 3.734315 15 O px Vector 152 Occ=0.000000D+00 E= 5.491127D-01 MO Center= -1.0D-01, -1.7D-01, 2.9D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 23.881198 2 N s 314 -17.961719 12 N s 430 -17.090688 16 N s 169 16.858953 7 C s 257 13.557192 10 C px 103 13.022588 4 C py 372 12.363810 14 O s 102 12.007691 4 C px 401 10.982008 15 O s 14 -10.344465 1 O s Vector 153 Occ=0.000000D+00 E= 5.638132D-01 MO Center= 7.2D-01, 2.7D-01, 3.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 21.999305 12 N s 169 -15.144046 7 C s 257 -13.225619 10 C px 430 -13.113750 16 N s 343 -12.275085 13 O s 126 12.199757 5 C s 199 -8.935742 8 C px 133 -8.225237 5 C pz 102 -7.810540 4 C px 252 -7.395271 10 C s Vector 154 Occ=0.000000D+00 E= 5.707795D-01 MO Center= -6.5D-01, 4.2D-01, -6.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 22.824031 16 N s 488 -17.406609 18 O s 314 12.952219 12 N s 200 -10.803209 8 C py 43 -10.723079 2 N s 169 -10.230049 7 C s 281 -10.245777 11 C s 229 8.797247 9 C py 258 -7.855082 10 C py 431 -7.464261 16 N px Vector 155 Occ=0.000000D+00 E= 5.784354D-01 MO Center= -6.4D-01, -8.9D-01, -8.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 32.782525 2 N s 72 -17.211456 3 O s 103 14.527166 4 C py 102 11.940064 4 C px 44 -9.000216 2 N px 281 -8.099945 11 C s 130 -7.083113 5 C s 287 -6.319268 11 C py 459 -6.184610 17 O s 169 6.129734 7 C s Vector 156 Occ=0.000000D+00 E= 5.829054D-01 MO Center= -1.2D-02, 3.6D-01, -1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 25.616742 16 N s 199 14.001284 8 C px 200 -12.979169 8 C py 169 11.824408 7 C s 488 -11.634890 18 O s 257 9.133841 10 C px 431 -7.804897 16 N px 130 -7.653901 5 C s 223 -7.662866 9 C s 281 6.605851 11 C s Vector 157 Occ=0.000000D+00 E= 5.905319D-01 MO Center= 3.8D-01, -1.5D-01, -9.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 26.593312 16 N s 459 -12.627661 17 O s 372 -12.328491 14 O s 169 11.832640 7 C s 343 10.687160 13 O s 200 -10.627459 8 C py 14 -10.557839 1 O s 316 -10.234230 12 N py 72 9.912878 3 O s 199 9.399121 8 C px Vector 158 Occ=0.000000D+00 E= 5.985801D-01 MO Center= -7.6D-01, 9.7D-02, -6.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.091561 7 C s 459 -20.906840 17 O s 133 15.614995 5 C pz 14 -12.497105 1 O s 430 12.336000 16 N s 431 12.259668 16 N px 488 10.789454 18 O s 432 10.493177 16 N py 257 -9.769825 10 C px 72 9.407632 3 O s Vector 159 Occ=0.000000D+00 E= 6.032300D-01 MO Center= -5.8D-01, -2.7D-01, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 9.984462 18 O s 430 -9.479937 16 N s 72 8.741613 3 O s 314 -7.208036 12 N s 343 5.925041 13 O s 194 5.803296 8 C s 43 -5.671760 2 N s 223 5.239517 9 C s 126 5.204495 5 C s 431 5.136610 16 N px Vector 160 Occ=0.000000D+00 E= 6.070602D-01 MO Center= 2.4D-01, -2.0D-01, -2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.619114 7 C s 430 18.252971 16 N s 126 14.938072 5 C s 43 12.905889 2 N s 314 -12.608291 12 N s 130 -12.294161 5 C s 343 11.373656 13 O s 257 10.453080 10 C px 199 9.049377 8 C px 133 8.611434 5 C pz Vector 161 Occ=0.000000D+00 E= 6.160259D-01 MO Center= -4.0D-01, -3.5D-01, -8.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 -13.516424 13 O s 316 13.297848 12 N py 44 12.920273 2 N px 286 12.832338 11 C px 132 -11.553194 5 C py 72 10.823316 3 O s 169 10.149976 7 C s 14 -10.052346 1 O s 430 9.870711 16 N s 372 8.847463 14 O s Vector 162 Occ=0.000000D+00 E= 6.209099D-01 MO Center= 6.5D-01, 1.5D-01, 3.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 19.244465 12 N py 459 -19.135421 17 O s 372 18.772725 14 O s 343 -15.911347 13 O s 430 14.348108 16 N s 200 -11.617093 8 C py 132 11.452734 5 C py 258 -11.192627 10 C py 103 -10.379339 4 C py 14 9.892608 1 O s Vector 163 Occ=0.000000D+00 E= 6.390235D-01 MO Center= -4.8D-01, -1.0D+00, -4.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 19.449458 1 O s 44 -17.494758 2 N px 72 -17.284603 3 O s 45 8.625418 2 N py 132 8.245799 5 C py 286 -7.583076 11 C px 430 -7.605148 16 N s 46 -7.069067 2 N pz 316 -6.581662 12 N py 223 -6.093538 9 C s Vector 164 Occ=0.000000D+00 E= 6.407194D-01 MO Center= -1.0D-01, -3.1D-01, -3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.383628 7 C s 72 -8.073976 3 O s 43 6.870442 2 N s 257 6.830569 10 C px 126 -5.923603 5 C s 430 5.921041 16 N s 14 5.544653 1 O s 488 -5.550709 18 O s 199 5.398044 8 C px 165 5.238337 7 C s Vector 165 Occ=0.000000D+00 E= 6.459255D-01 MO Center= 1.2D-01, 4.8D-01, -5.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -18.431845 18 O s 459 17.071072 17 O s 372 14.512841 14 O s 431 -13.804996 16 N px 316 12.324289 12 N py 343 -10.555506 13 O s 228 -10.094958 9 C px 432 -9.531011 16 N py 433 -8.208755 16 N pz 132 -7.937232 5 C py Vector 166 Occ=0.000000D+00 E= 6.566735D-01 MO Center= 1.1D-02, -5.8D-01, -3.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.090676 7 C s 72 -11.366236 3 O s 133 10.841575 5 C pz 102 10.105789 4 C px 44 -9.802072 2 N px 43 9.611489 2 N s 130 -8.592687 5 C s 316 -8.538221 12 N py 131 -7.164783 5 C px 14 7.054929 1 O s Vector 167 Occ=0.000000D+00 E= 6.645004D-01 MO Center= -9.7D-01, -5.8D-02, -1.3D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.996610 7 C s 459 11.635199 17 O s 431 -8.375475 16 N px 430 -8.135574 16 N s 488 -7.656215 18 O s 194 7.519375 8 C s 165 7.070221 7 C s 200 6.980854 8 C py 252 -6.376949 10 C s 432 -5.279924 16 N py Vector 168 Occ=0.000000D+00 E= 6.657595D-01 MO Center= -1.0D+00, -4.2D-01, -5.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.687835 2 N s 97 -13.836519 4 C s 14 -10.950810 1 O s 103 8.400352 4 C py 488 -6.837827 18 O s 44 6.355125 2 N px 132 -5.487502 5 C py 314 -5.261888 12 N s 431 -5.209434 16 N px 93 4.504567 4 C s Vector 169 Occ=0.000000D+00 E= 6.750611D-01 MO Center= -7.5D-01, 5.1D-01, -1.3D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 9.576303 7 C s 223 -9.300119 9 C s 169 9.006538 7 C s 194 7.595731 8 C s 459 7.189968 17 O s 133 7.091485 5 C pz 431 -6.427138 16 N px 488 -5.940533 18 O s 130 -5.291370 5 C s 14 4.896360 1 O s Vector 170 Occ=0.000000D+00 E= 6.772298D-01 MO Center= -5.7D-01, -3.4D-01, -1.2D+00, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.951438 7 C s 133 8.903249 5 C pz 130 -8.330754 5 C s 430 6.667778 16 N s 165 6.229136 7 C s 199 5.924736 8 C px 44 -5.072714 2 N px 102 4.701404 4 C px 72 -4.552635 3 O s 132 4.308375 5 C py Vector 171 Occ=0.000000D+00 E= 6.866414D-01 MO Center= 3.5D-01, 5.0D-01, -2.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 9.143182 10 C s 194 -8.118979 8 C s 314 -6.816724 12 N s 430 5.205638 16 N s 431 4.974506 16 N px 131 -4.364428 5 C px 126 3.998670 5 C s 315 3.555408 12 N px 229 -3.441304 9 C py 432 -2.913590 16 N py Vector 172 Occ=0.000000D+00 E= 6.901736D-01 MO Center= -4.3D-01, 1.8D-01, -4.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.387935 16 N s 316 11.854003 12 N py 488 -10.674508 18 O s 286 10.158304 11 C px 343 -10.105051 13 O s 44 9.360723 2 N px 72 8.797672 3 O s 199 8.709877 8 C px 169 8.345244 7 C s 14 -7.841695 1 O s Vector 173 Occ=0.000000D+00 E= 6.945622D-01 MO Center= -4.2D-01, 7.5D-01, -5.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.235651 7 C s 130 -9.768988 5 C s 72 -9.501529 3 O s 102 9.234227 4 C px 44 -8.819909 2 N px 431 -8.287311 16 N px 199 8.168858 8 C px 430 8.066288 16 N s 314 7.821625 12 N s 488 -7.738119 18 O s Vector 174 Occ=0.000000D+00 E= 7.085501D-01 MO Center= 5.6D-02, 3.6D-01, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.993903 5 C s 314 6.445197 12 N s 43 -5.305172 2 N s 252 -5.196605 10 C s 432 4.914295 16 N py 165 -4.549608 7 C s 194 4.562872 8 C s 343 -4.544017 13 O s 229 4.323638 9 C py 459 -3.510821 17 O s Vector 175 Occ=0.000000D+00 E= 7.193411D-01 MO Center= -1.4D-01, 1.1D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -10.005792 12 N s 257 9.428966 10 C px 252 9.185258 10 C s 194 8.194715 8 C s 132 7.337309 5 C py 199 7.057138 8 C px 126 -6.583025 5 C s 169 6.396163 7 C s 228 -6.353068 9 C px 223 -6.213028 9 C s Vector 176 Occ=0.000000D+00 E= 7.291081D-01 MO Center= -2.1D-01, -1.6D-01, -5.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 27.250627 7 C s 126 -14.022108 5 C s 130 -11.895015 5 C s 165 11.692253 7 C s 97 8.930239 4 C s 133 8.693561 5 C pz 102 7.545635 4 C px 316 -5.836588 12 N py 172 5.720709 7 C pz 430 5.321701 16 N s Vector 177 Occ=0.000000D+00 E= 7.327484D-01 MO Center= 2.5D-01, 1.8D-01, 1.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.864848 12 N s 546 7.483784 23 H s 252 -7.116470 10 C s 372 -4.605845 14 O s 401 -4.503505 15 O s 459 -4.268916 17 O s 44 -4.018782 2 N px 126 4.000135 5 C s 343 -3.776045 13 O s 257 -3.577725 10 C px Vector 178 Occ=0.000000D+00 E= 7.393133D-01 MO Center= -3.0D-01, -9.3D-02, -7.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 27.152975 7 C s 130 -11.604860 5 C s 43 9.625651 2 N s 133 9.266973 5 C pz 165 7.506214 7 C s 430 7.078102 16 N s 172 6.515205 7 C pz 198 -6.238430 8 C s 459 -5.833204 17 O s 432 5.353710 16 N py Vector 179 Occ=0.000000D+00 E= 7.479279D-01 MO Center= -2.1D-01, 2.1D-01, 2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.561381 5 C s 252 11.533560 10 C s 281 -8.825775 11 C s 131 -8.515114 5 C px 546 -8.100030 23 H s 194 -6.142059 8 C s 314 -6.166621 12 N s 287 5.784920 11 C py 343 5.520365 13 O s 430 5.203379 16 N s Vector 180 Occ=0.000000D+00 E= 7.590635D-01 MO Center= -6.4D-02, 7.6D-01, -2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 12.170022 23 H s 200 10.105800 8 C py 401 -9.816467 15 O s 223 8.468979 9 C s 169 6.389035 7 C s 316 -5.564384 12 N py 132 -5.117664 5 C py 130 -5.080447 5 C s 133 4.894486 5 C pz 194 4.879609 8 C s Vector 181 Occ=0.000000D+00 E= 7.700985D-01 MO Center= -1.2D+00, -1.3D-01, -1.7D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.783666 7 C s 165 10.992459 7 C s 130 -9.409872 5 C s 131 8.471698 5 C px 286 6.762758 11 C px 516 -5.621613 20 H s 506 -5.296634 19 H s 257 -5.024954 10 C px 172 4.805193 7 C pz 526 -4.631208 21 H s Vector 182 Occ=0.000000D+00 E= 7.797105D-01 MO Center= 6.7D-02, -7.4D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.066890 7 C s 130 -13.183901 5 C s 43 12.074439 2 N s 430 9.727945 16 N s 133 9.354501 5 C pz 287 -8.483775 11 C py 546 -7.894281 23 H s 102 6.860290 4 C px 536 -6.879836 22 H s 199 6.382122 8 C px Vector 183 Occ=0.000000D+00 E= 8.013862D-01 MO Center= 6.5D-02, -3.3D-01, 3.2D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.240722 9 C s 169 8.075152 7 C s 401 -6.668845 15 O s 131 -6.297836 5 C px 281 5.528035 11 C s 252 -5.143654 10 C s 133 4.158637 5 C pz 126 4.123758 5 C s 165 3.910326 7 C s 43 3.889193 2 N s Vector 184 Occ=0.000000D+00 E= 8.078919D-01 MO Center= 2.6D-01, -2.1D-01, 9.8D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.613079 7 C s 130 -15.918495 5 C s 43 13.463244 2 N s 102 11.066434 4 C px 133 10.971752 5 C pz 199 8.435818 8 C px 72 -7.095753 3 O s 198 -6.072127 8 C s 281 -5.887891 11 C s 430 5.722581 16 N s Vector 185 Occ=0.000000D+00 E= 8.106324D-01 MO Center= -1.4D-01, -4.5D-01, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.898321 4 C s 430 13.944347 16 N s 43 -13.786046 2 N s 252 -11.472182 10 C s 314 9.639910 12 N s 194 -9.466152 8 C s 223 9.358343 9 C s 401 -6.695969 15 O s 488 -6.697240 18 O s 546 6.433910 23 H s Vector 186 Occ=0.000000D+00 E= 8.275431D-01 MO Center= -2.6D-01, 7.0D-04, -2.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.388273 16 N s 169 13.532166 7 C s 165 10.646894 7 C s 194 -9.814576 8 C s 130 -8.504203 5 C s 199 6.904204 8 C px 102 6.053485 4 C px 223 5.063443 9 C s 133 4.845593 5 C pz 129 4.682709 5 C pz Vector 187 Occ=0.000000D+00 E= 8.367610D-01 MO Center= 5.0D-01, 2.6D-01, 6.7D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.015736 9 C s 310 -7.894481 12 N s 195 -6.446231 8 C px 430 -6.289612 16 N s 97 -6.069840 4 C s 194 -5.751579 8 C s 169 -5.292811 7 C s 224 -5.274130 9 C px 229 5.186519 9 C py 165 4.616637 7 C s Vector 188 Occ=0.000000D+00 E= 8.478427D-01 MO Center= 2.2D-01, -6.7D-01, 4.0D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 17.484089 10 C s 43 -12.341460 2 N s 130 11.639133 5 C s 169 -11.206059 7 C s 314 -9.144500 12 N s 223 -7.890175 9 C s 281 -6.835064 11 C s 97 6.756631 4 C s 165 -6.494385 7 C s 133 -5.864772 5 C pz Vector 189 Occ=0.000000D+00 E= 8.489701D-01 MO Center= 4.7D-01, 2.9D-01, 2.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 9.373041 7 C s 169 7.179140 7 C s 314 -6.956317 12 N s 430 6.289736 16 N s 546 5.963915 23 H s 194 -5.171139 8 C s 199 4.963795 8 C px 126 -4.774189 5 C s 130 -4.779005 5 C s 401 -4.787434 15 O s Vector 190 Occ=0.000000D+00 E= 8.694971D-01 MO Center= 6.2D-01, -2.5D-01, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.617856 9 C s 194 -9.699030 8 C s 97 6.831165 4 C s 39 -6.509263 2 N s 310 5.829933 12 N s 430 5.371781 16 N s 488 -5.077638 18 O s 281 -4.581921 11 C s 195 -3.673359 8 C px 224 -3.662033 9 C px Vector 191 Occ=0.000000D+00 E= 8.709321D-01 MO Center= 7.2D-02, 7.2D-01, 1.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 8.324567 23 H s 401 -6.291048 15 O s 194 -5.800580 8 C s 165 5.161207 7 C s 430 5.171742 16 N s 314 4.747196 12 N s 169 4.430436 7 C s 223 -4.257225 9 C s 130 -3.610933 5 C s 254 3.560732 10 C py Vector 192 Occ=0.000000D+00 E= 8.832642D-01 MO Center= -4.0D-01, -3.6D-01, -2.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.512335 4 C s 126 -11.387851 5 C s 169 10.703687 7 C s 165 9.723850 7 C s 223 -9.295491 9 C s 194 7.613580 8 C s 133 6.607894 5 C pz 43 -5.992399 2 N s 282 4.596581 11 C px 281 -4.027448 11 C s Vector 193 Occ=0.000000D+00 E= 8.866895D-01 MO Center= -7.2D-01, 3.9D-01, -4.6D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 9.557815 7 C s 426 -8.871565 16 N s 43 7.510342 2 N s 130 -7.143548 5 C s 252 6.582461 10 C s 126 -6.050037 5 C s 430 5.263503 16 N s 169 5.024311 7 C s 223 -4.864114 9 C s 194 4.527461 8 C s Vector 194 Occ=0.000000D+00 E= 8.934439D-01 MO Center= 4.0D-02, -3.3D-01, 2.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.286418 11 C s 546 7.700563 23 H s 98 -7.300110 4 C px 128 6.232917 5 C py 195 6.081696 8 C px 430 5.920100 16 N s 401 -5.716646 15 O s 39 -5.363687 2 N s 223 -5.355737 9 C s 282 -5.127295 11 C px Vector 195 Occ=0.000000D+00 E= 9.059721D-01 MO Center= -3.4D-01, 1.2D-01, -1.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.396393 11 C s 97 -9.176608 4 C s 254 5.509996 10 C py 165 -5.057286 7 C s 426 -4.266929 16 N s 45 3.987274 2 N py 224 -3.913997 9 C px 225 3.811954 9 C py 132 3.726506 5 C py 195 -3.629685 8 C px Vector 196 Occ=0.000000D+00 E= 9.119535D-01 MO Center= 2.9D-01, 4.2D-01, 2.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.902398 11 C s 224 -6.272218 9 C px 257 6.022198 10 C px 254 5.818819 10 C py 252 -5.071645 10 C s 546 5.051321 23 H s 199 4.947342 8 C px 228 -4.611092 9 C px 283 4.266869 11 C py 195 -4.165735 8 C px Vector 197 Occ=0.000000D+00 E= 9.204652D-01 MO Center= 1.1D-01, -1.4D-01, -2.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 22.250556 11 C s 252 -14.183429 10 C s 97 -10.885338 4 C s 98 -8.338184 4 C px 401 7.080822 15 O s 546 -7.066228 23 H s 430 -6.565924 16 N s 43 -6.271250 2 N s 165 4.942771 7 C s 102 -4.743597 4 C px Vector 198 Occ=0.000000D+00 E= 9.332558D-01 MO Center= -5.1D-01, 5.5D-01, -4.9D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.742223 7 C s 194 -10.481178 8 C s 169 -9.449818 7 C s 223 8.581364 9 C s 401 -6.595368 15 O s 546 5.995295 23 H s 459 -5.241984 17 O s 130 4.522799 5 C s 97 -4.414768 4 C s 129 4.406108 5 C pz Vector 199 Occ=0.000000D+00 E= 9.589992D-01 MO Center= 3.9D-02, -1.9D-01, 2.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.593846 16 N s 39 5.612942 2 N s 401 -5.170486 15 O s 225 4.972700 9 C py 252 4.669669 10 C s 430 4.434598 16 N s 43 4.345299 2 N s 196 -3.743497 8 C py 194 -3.559949 8 C s 253 -3.507608 10 C px Vector 200 Occ=0.000000D+00 E= 9.674050D-01 MO Center= -6.8D-02, -4.1D-01, -3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.875538 7 C s 133 9.135441 5 C pz 39 7.286640 2 N s 130 -6.165938 5 C s 310 5.128542 12 N s 281 -5.021165 11 C s 199 4.974148 8 C px 401 -4.873196 15 O s 43 4.697841 2 N s 99 4.619892 4 C py Vector 201 Occ=0.000000D+00 E= 9.849644D-01 MO Center= 1.1D+00, -2.3D-01, 3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.007300 7 C s 133 3.946835 5 C pz 223 -3.655544 9 C s 259 3.299942 10 C pz 316 -3.166244 12 N py 102 3.138282 4 C px 317 -2.834347 12 N pz 281 -2.767921 11 C s 103 2.650072 4 C py 426 2.386619 16 N s Vector 202 Occ=0.000000D+00 E= 9.905041D-01 MO Center= -9.3D-01, 3.0D-02, -7.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 3.697457 5 C py 200 -3.580898 8 C py 252 -3.056979 10 C s 310 2.997109 12 N s 401 2.661789 15 O s 196 2.607245 8 C py 201 2.445366 8 C pz 103 -2.374341 4 C py 104 -2.384197 4 C pz 430 -2.319587 16 N s Vector 203 Occ=0.000000D+00 E= 9.985180D-01 MO Center= -7.3D-01, -7.1D-02, -4.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.203998 12 N s 252 -4.657875 10 C s 201 -4.355032 8 C pz 104 4.144453 4 C pz 254 -3.785721 10 C py 200 3.735300 8 C py 257 -3.702624 10 C px 102 -3.187375 4 C px 223 3.182804 9 C s 433 3.092359 16 N pz Vector 204 Occ=0.000000D+00 E= 1.013747D+00 MO Center= -2.5D-01, 8.8D-02, -4.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.856221 10 C s 225 5.451903 9 C py 401 -5.465472 15 O s 97 5.398719 4 C s 310 -5.399097 12 N s 430 4.640530 16 N s 281 -4.528287 11 C s 223 3.901178 9 C s 39 -3.789128 2 N s 196 -3.731157 8 C py Vector 205 Occ=0.000000D+00 E= 1.022344D+00 MO Center= -9.4D-02, -3.0D-01, -3.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.704556 8 C s 426 -6.824543 16 N s 43 6.412010 2 N s 314 -6.035370 12 N s 281 5.437345 11 C s 310 -5.149944 12 N s 126 -4.727073 5 C s 98 -4.486098 4 C px 132 4.236839 5 C py 253 4.252297 10 C px Vector 206 Occ=0.000000D+00 E= 1.034612D+00 MO Center= 5.5D-01, 4.4D-02, 2.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.048058 9 C s 126 -8.102349 5 C s 254 -7.312656 10 C py 252 -7.185298 10 C s 224 4.065440 9 C px 282 -3.949139 11 C px 431 3.669062 16 N px 228 3.354319 9 C px 103 -3.157723 4 C py 401 -3.169220 15 O s Vector 207 Occ=0.000000D+00 E= 1.048139D+00 MO Center= 1.6D+00, 1.6D-01, 4.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.817075 5 C s 310 -8.457686 12 N s 314 8.031039 12 N s 254 -5.679276 10 C py 225 -4.875697 9 C py 253 4.790984 10 C px 311 4.737982 12 N px 165 -4.660909 7 C s 196 4.431389 8 C py 372 -4.286061 14 O s Vector 208 Occ=0.000000D+00 E= 1.050900D+00 MO Center= -1.0D+00, -8.4D-01, -6.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.302419 5 C s 43 10.403583 2 N s 39 -6.943173 2 N s 223 -5.197855 9 C s 99 -5.054444 4 C py 430 -4.962085 16 N s 14 -4.400756 1 O s 195 4.226204 8 C px 97 4.090019 4 C s 41 -3.678452 2 N py Vector 209 Occ=0.000000D+00 E= 1.057815D+00 MO Center= -2.3D-01, 4.8D-01, 1.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.959444 5 C s 252 -11.425193 10 C s 430 10.617209 16 N s 194 -7.658632 8 C s 97 -5.615125 4 C s 225 -5.631119 9 C py 459 -5.323062 17 O s 228 4.865364 9 C px 223 4.654618 9 C s 99 -4.617670 4 C py Vector 210 Occ=0.000000D+00 E= 1.069655D+00 MO Center= 1.4D-01, -9.1D-03, -1.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.652836 11 C s 126 7.282901 5 C s 169 -6.811114 7 C s 165 -5.402387 7 C s 194 5.049330 8 C s 224 4.969433 9 C px 254 -4.956500 10 C py 130 4.833865 5 C s 43 -4.515102 2 N s 97 -4.374107 4 C s Vector 211 Occ=0.000000D+00 E= 1.082662D+00 MO Center= 5.7D-02, 2.3D-01, -6.1D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.211578 8 C s 426 -7.333387 16 N s 165 6.246022 7 C s 223 -5.978596 9 C s 169 5.670599 7 C s 126 -5.495454 5 C s 253 -4.843043 10 C px 196 4.052289 8 C py 252 4.025937 10 C s 310 4.004655 12 N s Vector 212 Occ=0.000000D+00 E= 1.106918D+00 MO Center= 2.9D-01, 1.0D+00, 1.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.157404 5 C s 194 12.254226 8 C s 224 11.037372 9 C px 426 -9.009302 16 N s 169 -8.101529 7 C s 196 7.485383 8 C py 252 -6.452804 10 C s 165 -5.855438 7 C s 254 -5.436417 10 C py 310 4.749264 12 N s Vector 213 Occ=0.000000D+00 E= 1.117937D+00 MO Center= 1.7D-01, -5.2D-02, 8.6D-03, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.970001 11 C s 97 -6.986257 4 C s 252 -6.619514 10 C s 253 5.481009 10 C px 310 -5.267041 12 N s 430 -5.100759 16 N s 223 4.934057 9 C s 39 4.872741 2 N s 43 4.827918 2 N s 99 4.590359 4 C py Vector 214 Occ=0.000000D+00 E= 1.124147D+00 MO Center= 1.5D-01, 6.2D-02, 4.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.428289 5 C s 169 -8.223665 7 C s 194 -7.508213 8 C s 43 -7.463259 2 N s 99 -5.799789 4 C py 130 5.145971 5 C s 254 5.157070 10 C py 283 4.528027 11 C py 224 -4.130019 9 C px 281 3.681585 11 C s Vector 215 Occ=0.000000D+00 E= 1.144378D+00 MO Center= -4.4D-01, -4.4D-01, -3.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -10.930228 9 C s 252 10.243297 10 C s 126 10.027236 5 C s 281 -8.747943 11 C s 97 8.628741 4 C s 253 -8.459461 10 C px 430 -7.016292 16 N s 43 5.561211 2 N s 132 5.317347 5 C py 314 5.022119 12 N s Vector 216 Occ=0.000000D+00 E= 1.152935D+00 MO Center= 3.4D-01, -4.0D-01, 1.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.811532 8 C s 97 8.959523 4 C s 281 -7.499640 11 C s 43 6.865035 2 N s 253 -5.793723 10 C px 223 -5.653171 9 C s 126 -5.469548 5 C s 282 4.339705 11 C px 169 4.022096 7 C s 199 3.549557 8 C px Vector 217 Occ=0.000000D+00 E= 1.160097D+00 MO Center= -4.0D-01, -3.4D-01, -4.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.007727 5 C s 252 -8.366468 10 C s 310 7.074502 12 N s 196 6.807210 8 C py 39 -4.467379 2 N s 194 -4.070017 8 C s 131 -3.731222 5 C px 132 3.648955 5 C py 43 3.577801 2 N s 129 3.506949 5 C pz Vector 218 Occ=0.000000D+00 E= 1.173221D+00 MO Center= 1.5D-01, 1.0D-01, -1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.295304 5 C s 194 -5.621434 8 C s 426 -5.603858 16 N s 310 -5.252358 12 N s 169 5.037667 7 C s 224 -4.498177 9 C px 195 -4.158091 8 C px 132 -3.184099 5 C py 223 3.173169 9 C s 200 2.775641 8 C py Vector 219 Occ=0.000000D+00 E= 1.175251D+00 MO Center= 1.1D+00, -8.4D-02, 3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 8.386011 10 C s 430 -5.276974 16 N s 343 -4.416014 13 O s 311 3.459521 12 N px 372 -2.916084 14 O s 314 2.815498 12 N s 401 2.757709 15 O s 224 -2.705219 9 C px 98 2.495341 4 C px 488 2.451747 18 O s Vector 220 Occ=0.000000D+00 E= 1.185986D+00 MO Center= -4.1D-01, 7.2D-02, -5.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.529463 9 C s 252 -11.809010 10 C s 281 11.722236 11 C s 97 -9.578983 4 C s 126 9.299190 5 C s 165 9.240667 7 C s 253 8.112100 10 C px 225 -7.299332 9 C py 194 -6.577929 8 C s 196 6.422380 8 C py Vector 221 Occ=0.000000D+00 E= 1.187600D+00 MO Center= -5.3D-01, -7.2D-01, -3.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -8.314429 16 N s 126 7.637598 5 C s 39 -6.042486 2 N s 127 5.516178 5 C px 196 5.026225 8 C py 195 -4.949289 8 C px 252 -4.591224 10 C s 14 3.837215 1 O s 401 3.775214 15 O s 225 -3.226333 9 C py Vector 222 Occ=0.000000D+00 E= 1.192232D+00 MO Center= -4.9D-01, 1.4D+00, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.541107 5 C s 97 -8.263845 4 C s 459 6.368681 17 O s 281 5.284009 11 C s 426 -5.292691 16 N s 401 -4.734176 15 O s 99 -4.530195 4 C py 430 -4.084780 16 N s 252 -3.527029 10 C s 229 3.160735 9 C py Vector 223 Occ=0.000000D+00 E= 1.199615D+00 MO Center= 1.4D-01, -1.4D+00, -2.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 -4.824314 7 C s 169 -4.599068 7 C s 126 4.498270 5 C s 430 4.174644 16 N s 43 -3.729594 2 N s 194 3.130236 8 C s 343 -3.025357 13 O s 104 -2.929066 4 C pz 488 -2.620622 18 O s 310 2.451314 12 N s Vector 224 Occ=0.000000D+00 E= 1.206360D+00 MO Center= 7.3D-02, -8.3D-02, -2.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -8.767147 11 C s 252 8.143769 10 C s 223 -6.830093 9 C s 253 -5.583250 10 C px 194 5.447363 8 C s 126 -5.289365 5 C s 283 -4.202123 11 C py 225 3.856940 9 C py 43 3.555096 2 N s 39 3.463917 2 N s Vector 225 Occ=0.000000D+00 E= 1.209238D+00 MO Center= 2.1D-01, -1.2D+00, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.373036 5 C s 97 -5.428834 4 C s 223 -5.258912 9 C s 165 -5.153332 7 C s 169 -4.993425 7 C s 194 4.211365 8 C s 43 -3.189711 2 N s 253 -2.669897 10 C px 130 2.480454 5 C s 228 -2.390193 9 C px Vector 226 Occ=0.000000D+00 E= 1.213658D+00 MO Center= 1.2D-01, 3.7D-02, 9.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -6.582828 7 C s 426 -6.158108 16 N s 39 6.009649 2 N s 99 5.151702 4 C py 132 -5.058045 5 C py 281 -4.024816 11 C s 165 -3.993818 7 C s 130 3.944161 5 C s 488 3.949950 18 O s 133 -3.929918 5 C pz Vector 227 Occ=0.000000D+00 E= 1.227434D+00 MO Center= -6.3D-01, -1.3D-01, -3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.049496 2 N s 223 7.705357 9 C s 194 -7.483673 8 C s 72 -7.095571 3 O s 39 6.923214 2 N s 165 -6.828599 7 C s 103 5.574035 4 C py 169 -5.251308 7 C s 281 5.029498 11 C s 287 -4.641034 11 C py Vector 228 Occ=0.000000D+00 E= 1.228591D+00 MO Center= 1.3D+00, 3.5D-01, 3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.762803 9 C s 314 -5.931034 12 N s 372 5.916904 14 O s 252 -5.641686 10 C s 310 -5.551135 12 N s 430 -5.393580 16 N s 43 -4.743831 2 N s 254 -4.759949 10 C py 126 4.369619 5 C s 72 3.953782 3 O s Vector 229 Occ=0.000000D+00 E= 1.231977D+00 MO Center= 2.1D-01, 6.3D-01, 1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.510024 7 C s 169 4.698437 7 C s 43 -4.339966 2 N s 14 3.942155 1 O s 372 -3.740618 14 O s 133 3.498677 5 C pz 343 3.167483 13 O s 316 -3.127790 12 N py 194 3.080090 8 C s 312 -2.936353 12 N py Vector 230 Occ=0.000000D+00 E= 1.239016D+00 MO Center= 4.7D-03, 7.5D-01, 2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 11.206339 16 N s 314 6.184100 12 N s 488 -5.715058 18 O s 200 -5.448081 8 C py 126 4.903581 5 C s 281 4.900898 11 C s 169 4.638819 7 C s 343 -4.257417 13 O s 97 -4.073206 4 C s 459 -4.033440 17 O s Vector 231 Occ=0.000000D+00 E= 1.241898D+00 MO Center= 6.2D-01, 3.5D-01, 3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 15.856634 10 C s 281 -10.835196 11 C s 283 -6.400453 11 C py 39 6.080375 2 N s 253 -5.991852 10 C px 169 4.569810 7 C s 225 4.539017 9 C py 99 4.497967 4 C py 546 -4.370973 23 H s 126 -4.146086 5 C s Vector 232 Occ=0.000000D+00 E= 1.251165D+00 MO Center= 3.3D-02, 6.2D-02, 7.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.572694 5 C s 281 6.598205 11 C s 99 -5.141027 4 C py 97 -5.071642 4 C s 194 -4.377965 8 C s 426 4.182355 16 N s 39 -3.839173 2 N s 253 3.627595 10 C px 132 3.565329 5 C py 283 3.488820 11 C py Vector 233 Occ=0.000000D+00 E= 1.257783D+00 MO Center= -5.7D-01, -3.3D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.260080 8 C s 43 -7.165867 2 N s 252 -6.622781 10 C s 14 6.493358 1 O s 97 5.945563 4 C s 281 -5.770147 11 C s 126 -5.550064 5 C s 310 5.164768 12 N s 314 4.680076 12 N s 372 -4.542557 14 O s Vector 234 Occ=0.000000D+00 E= 1.261549D+00 MO Center= 3.5D-01, 2.6D-01, 8.2D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.900467 9 C s 194 -9.972983 8 C s 169 -6.820472 7 C s 372 -5.663487 14 O s 126 5.373516 5 C s 459 -5.259189 17 O s 97 -5.189841 4 C s 165 -4.654203 7 C s 195 -4.586261 8 C px 310 -4.457209 12 N s Vector 235 Occ=0.000000D+00 E= 1.264805D+00 MO Center= 6.7D-01, 4.0D-02, 9.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.414398 8 C s 223 -8.747658 9 C s 314 7.362981 12 N s 372 -6.960829 14 O s 43 -6.403131 2 N s 310 5.130593 12 N s 72 4.734489 3 O s 224 4.054165 9 C px 426 -4.052870 16 N s 253 -3.661780 10 C px Vector 236 Occ=0.000000D+00 E= 1.269607D+00 MO Center= -6.4D-01, 5.0D-01, 2.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.729762 3 O s 488 -8.396000 18 O s 44 6.237406 2 N px 431 -6.258058 16 N px 169 -5.714293 7 C s 14 -5.614620 1 O s 223 5.400797 9 C s 97 -5.089782 4 C s 343 -4.987130 13 O s 372 5.009008 14 O s Vector 237 Occ=0.000000D+00 E= 1.283400D+00 MO Center= -4.4D-01, -6.3D-01, -3.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.665867 10 C s 430 7.490565 16 N s 169 6.907495 7 C s 97 -5.668542 4 C s 488 -5.664392 18 O s 130 -5.609309 5 C s 223 -5.472560 9 C s 195 5.231766 8 C px 199 5.188730 8 C px 426 4.916140 16 N s Vector 238 Occ=0.000000D+00 E= 1.287410D+00 MO Center= -4.7D-01, -4.8D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 -8.785709 17 O s 43 -8.655330 2 N s 14 8.167441 1 O s 39 -7.562617 2 N s 488 7.586957 18 O s 126 7.381008 5 C s 372 6.882362 14 O s 431 6.578852 16 N px 194 -6.305296 8 C s 169 -6.164126 7 C s Vector 239 Occ=0.000000D+00 E= 1.290117D+00 MO Center= -1.3D-01, -4.0D-01, -1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.298206 5 C s 314 6.670796 12 N s 459 6.525080 17 O s 194 -5.959343 8 C s 372 -5.966264 14 O s 43 -5.672884 2 N s 97 -5.564136 4 C s 252 4.987322 10 C s 432 -4.935175 16 N py 131 -4.658490 5 C px Vector 240 Occ=0.000000D+00 E= 1.298567D+00 MO Center= -1.9D-01, -2.6D-01, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.327682 12 N s 169 10.190389 7 C s 72 8.094755 3 O s 343 -8.105105 13 O s 97 7.130656 4 C s 281 -6.155067 11 C s 14 -5.871141 1 O s 488 5.893790 18 O s 44 5.670017 2 N px 310 5.257077 12 N s Vector 241 Occ=0.000000D+00 E= 1.303468D+00 MO Center= -5.9D-01, -6.9D-01, -6.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.408526 5 C s 165 -9.895354 7 C s 169 -8.981240 7 C s 314 -6.606424 12 N s 343 5.688749 13 O s 43 5.477338 2 N s 133 -4.527910 5 C pz 130 4.268250 5 C s 257 3.960272 10 C px 103 3.571694 4 C py Vector 242 Occ=0.000000D+00 E= 1.312821D+00 MO Center= 2.4D-01, 3.9D-01, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 12.376514 8 C s 281 -9.286585 11 C s 343 7.788789 13 O s 223 -7.085500 9 C s 252 6.046965 10 C s 283 -4.822633 11 C py 224 4.635322 9 C px 254 -4.568608 10 C py 314 -4.442786 12 N s 195 4.305685 8 C px Vector 243 Occ=0.000000D+00 E= 1.320095D+00 MO Center= -9.4D-01, 5.6D-01, -2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.694954 17 O s 488 -7.502967 18 O s 314 7.031728 12 N s 223 -6.951127 9 C s 126 -6.855399 5 C s 430 -6.163745 16 N s 343 -5.452824 13 O s 257 -5.299684 10 C px 97 5.271982 4 C s 194 5.284484 8 C s Vector 244 Occ=0.000000D+00 E= 1.333046D+00 MO Center= 1.5D-01, 1.6D-01, -6.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 21.480147 11 C s 169 12.354388 7 C s 223 -8.419903 9 C s 252 -7.762963 10 C s 72 7.670737 3 O s 430 7.523043 16 N s 343 7.113760 13 O s 283 7.075378 11 C py 314 -6.932347 12 N s 133 6.468832 5 C pz Vector 245 Occ=0.000000D+00 E= 1.338356D+00 MO Center= 2.3D-01, 3.4D-02, -7.2D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.949494 4 C s 43 -12.157122 2 N s 254 11.953565 10 C py 223 -9.315954 9 C s 14 9.023693 1 O s 282 8.537880 11 C px 169 -8.328402 7 C s 224 -8.053650 9 C px 252 7.436496 10 C s 225 6.679507 9 C py Vector 246 Occ=0.000000D+00 E= 1.342172D+00 MO Center= -3.0D-01, -2.5D-01, -3.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.344287 4 C s 169 8.772982 7 C s 194 -6.537514 8 C s 282 6.355643 11 C px 14 -6.174543 1 O s 43 5.940489 2 N s 133 5.544687 5 C pz 314 5.290216 12 N s 39 -5.096395 2 N s 130 -4.696994 5 C s Vector 247 Occ=0.000000D+00 E= 1.354021D+00 MO Center= 4.4D-02, 2.5D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -13.271016 16 N s 223 12.181359 9 C s 488 9.708790 18 O s 126 -9.345929 5 C s 252 7.324114 10 C s 372 7.241775 14 O s 281 -6.674719 11 C s 195 -6.202885 8 C px 316 5.792392 12 N py 455 -5.389031 17 O s Vector 248 Occ=0.000000D+00 E= 1.356221D+00 MO Center= -6.0D-01, -1.1D+00, -3.3D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.217460 2 N s 430 10.025102 16 N s 68 7.262086 3 O s 126 -6.933045 5 C s 372 -6.550929 14 O s 459 -6.509558 17 O s 14 -6.302735 1 O s 103 5.695723 4 C py 72 -5.539634 3 O s 314 5.401244 12 N s Vector 249 Occ=0.000000D+00 E= 1.367838D+00 MO Center= 6.7D-01, 5.2D-02, 3.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.044808 1 O s 98 7.203053 4 C px 252 -6.855188 10 C s 282 6.707588 11 C px 314 6.644534 12 N s 459 -6.179872 17 O s 126 6.110572 5 C s 372 -6.128924 14 O s 195 -5.763110 8 C px 43 -5.459038 2 N s Vector 250 Occ=0.000000D+00 E= 1.376544D+00 MO Center= -4.2D-01, 1.2D+00, -3.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.124504 16 N s 459 -11.247231 17 O s 169 9.632672 7 C s 484 7.350826 18 O s 200 -7.221104 8 C py 43 6.977642 2 N s 199 6.651639 8 C px 432 6.539427 16 N py 257 6.056080 10 C px 102 5.499048 4 C px Vector 251 Occ=0.000000D+00 E= 1.378070D+00 MO Center= 2.3D-01, 5.8D-02, -1.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 15.249603 11 C s 43 -9.315822 2 N s 314 -8.732522 12 N s 72 7.647470 3 O s 343 7.588578 13 O s 98 -6.788748 4 C px 97 -6.483495 4 C s 169 -5.995693 7 C s 459 5.750038 17 O s 225 5.363499 9 C py Vector 252 Occ=0.000000D+00 E= 1.384465D+00 MO Center= -1.6D-01, -6.7D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.544261 4 C s 430 -9.847310 16 N s 223 -9.688356 9 C s 281 -9.191426 11 C s 282 9.085319 11 C px 14 8.031130 1 O s 459 7.650901 17 O s 98 7.445371 4 C px 254 7.468769 10 C py 252 -7.390699 10 C s Vector 253 Occ=0.000000D+00 E= 1.394931D+00 MO Center= 5.8D-01, 4.6D-01, 1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.620507 12 N s 343 -10.884019 13 O s 223 -9.209434 9 C s 488 -7.204282 18 O s 339 6.857776 13 O s 430 6.024612 16 N s 257 -5.535858 10 C px 281 -4.729057 11 C s 316 4.398378 12 N py 14 3.996020 1 O s Vector 254 Occ=0.000000D+00 E= 1.403364D+00 MO Center= 1.8D-02, 5.6D-01, -1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.345479 7 C s 372 12.651201 14 O s 314 -12.554685 12 N s 97 11.941378 4 C s 194 11.445195 8 C s 281 -9.833505 11 C s 252 8.281903 10 C s 126 -8.114299 5 C s 133 7.219258 5 C pz 199 7.136253 8 C px Vector 255 Occ=0.000000D+00 E= 1.411611D+00 MO Center= -5.3D-01, 3.8D-01, -3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 10.349816 17 O s 225 -7.736130 9 C py 132 -7.398726 5 C py 72 6.943504 3 O s 126 6.827352 5 C s 14 -6.709533 1 O s 223 6.674960 9 C s 44 6.496471 2 N px 252 -6.221376 10 C s 488 -5.932372 18 O s Vector 256 Occ=0.000000D+00 E= 1.421478D+00 MO Center= -3.8D-01, -2.2D-01, -4.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.128036 4 C s 223 9.649620 9 C s 488 8.408967 18 O s 43 -8.360163 2 N s 459 -7.165863 17 O s 431 6.555610 16 N px 165 -6.108594 7 C s 225 -6.075967 9 C py 254 -5.599807 10 C py 72 5.502262 3 O s Vector 257 Occ=0.000000D+00 E= 1.427371D+00 MO Center= -4.9D-01, -1.3D-01, -3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -17.930629 4 C s 43 17.566575 2 N s 488 9.798228 18 O s 126 9.625813 5 C s 14 -7.865566 1 O s 397 7.598347 15 O s 430 -7.410217 16 N s 223 6.620319 9 C s 225 -6.443585 9 C py 194 -6.344882 8 C s Vector 258 Occ=0.000000D+00 E= 1.432781D+00 MO Center= -4.7D-01, 9.0D-02, -3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 11.104190 17 O s 43 10.125369 2 N s 72 -10.095491 3 O s 488 -9.925875 18 O s 431 -7.151563 16 N px 126 6.184154 5 C s 68 5.704310 3 O s 44 -5.574256 2 N px 169 5.255288 7 C s 130 -4.986991 5 C s Vector 259 Occ=0.000000D+00 E= 1.436701D+00 MO Center= -2.7D-01, -6.7D-01, -5.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -15.523058 8 C s 126 15.258185 5 C s 14 10.426238 1 O s 314 -10.072962 12 N s 72 -9.462680 3 O s 44 -7.867578 2 N px 281 6.225916 11 C s 97 -6.147013 4 C s 257 6.006362 10 C px 99 -5.685979 4 C py Vector 260 Occ=0.000000D+00 E= 1.440024D+00 MO Center= -6.2D-01, -4.3D-01, -3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.262797 16 N s 281 -13.522022 11 C s 72 9.428129 3 O s 254 -8.679005 10 C py 488 -8.153938 18 O s 44 7.807656 2 N px 14 -6.598595 1 O s 169 6.120712 7 C s 339 -5.217340 13 O s 165 5.152582 7 C s Vector 261 Occ=0.000000D+00 E= 1.447472D+00 MO Center= 3.7D-01, 7.3D-02, 3.4D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.712436 16 N s 254 9.642734 10 C py 194 -7.437560 8 C s 281 6.019879 11 C s 14 5.681796 1 O s 43 -4.984672 2 N s 343 -4.497349 13 O s 488 -4.124313 18 O s 459 -4.001297 17 O s 223 -3.891721 9 C s Vector 262 Occ=0.000000D+00 E= 1.453175D+00 MO Center= 6.0D-01, -2.0D-02, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 15.361486 14 O s 316 14.389428 12 N py 343 -12.345931 13 O s 281 10.918716 11 C s 430 10.249423 16 N s 223 -8.484587 9 C s 488 -7.857795 18 O s 368 -6.578165 14 O s 199 5.948576 8 C px 43 -5.615337 2 N s Vector 263 Occ=0.000000D+00 E= 1.463671D+00 MO Center= -4.9D-01, -8.3D-02, -8.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.867312 7 C s 97 15.421683 4 C s 126 -13.044794 5 C s 194 13.063863 8 C s 165 12.191983 7 C s 130 -10.726336 5 C s 133 10.679726 5 C pz 314 9.796104 12 N s 225 6.615365 9 C py 257 -6.521557 10 C px Vector 264 Occ=0.000000D+00 E= 1.471910D+00 MO Center= 6.6D-01, -5.7D-02, 2.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 12.307220 8 C s 316 -12.214028 12 N py 343 12.047693 13 O s 430 -10.054812 16 N s 72 -9.755762 3 O s 223 8.598614 9 C s 14 8.254316 1 O s 44 -8.167376 2 N px 286 -7.971704 11 C px 254 -7.440472 10 C py Vector 265 Occ=0.000000D+00 E= 1.488109D+00 MO Center= -4.5D-02, -4.7D-01, -3.3D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.483551 4 C s 126 -11.870349 5 C s 281 -11.330203 11 C s 194 10.770593 8 C s 169 -8.078230 7 C s 165 -6.685300 7 C s 282 6.374986 11 C px 223 -6.163359 9 C s 314 6.185031 12 N s 195 5.974444 8 C px Vector 266 Occ=0.000000D+00 E= 1.493903D+00 MO Center= 1.2D-01, 3.1D-01, -5.6D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.229575 9 C s 194 -8.492388 8 C s 165 7.609469 7 C s 430 6.837264 16 N s 97 -5.174235 4 C s 169 5.092707 7 C s 397 4.542530 15 O s 488 -4.247259 18 O s 225 -3.669778 9 C py 372 -3.665741 14 O s Vector 267 Occ=0.000000D+00 E= 1.496830D+00 MO Center= -2.3D-01, 4.0D-02, -6.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.841596 5 C s 254 -7.615498 10 C py 223 6.909288 9 C s 281 -5.879996 11 C s 169 -5.842683 7 C s 97 -5.180162 4 C s 252 4.925093 10 C s 14 4.879414 1 O s 224 4.872570 9 C px 426 -4.290802 16 N s Vector 268 Occ=0.000000D+00 E= 1.507173D+00 MO Center= -2.1D-01, -6.8D-01, -3.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.208960 5 C s 98 11.667260 4 C px 282 11.245208 11 C px 254 9.248410 10 C py 223 -7.899935 9 C s 281 -6.785035 11 C s 10 6.631372 1 O s 99 -6.608642 4 C py 283 6.449937 11 C py 169 -6.379913 7 C s Vector 269 Occ=0.000000D+00 E= 1.510239D+00 MO Center= -2.0D-01, 1.2D-01, -2.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 18.781432 4 C s 252 18.849988 10 C s 126 -17.161720 5 C s 281 -11.451215 11 C s 430 9.054737 16 N s 223 -8.773412 9 C s 127 -7.976608 5 C px 459 -7.861881 17 O s 169 7.167588 7 C s 225 7.063167 9 C py Vector 270 Occ=0.000000D+00 E= 1.515617D+00 MO Center= -3.9D-02, -8.7D-01, -2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -10.942733 7 C s 72 10.510030 3 O s 44 9.266426 2 N px 165 -8.903763 7 C s 43 -8.500494 2 N s 102 -7.899017 4 C px 130 6.074659 5 C s 343 -5.969172 13 O s 316 5.845701 12 N py 254 5.555296 10 C py Vector 271 Occ=0.000000D+00 E= 1.526343D+00 MO Center= -1.3D-01, -2.6D-02, -7.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.271122 7 C s 430 8.343893 16 N s 459 -8.239890 17 O s 432 5.276193 16 N py 14 -5.155367 1 O s 194 -5.093530 8 C s 165 4.731254 7 C s 43 4.640365 2 N s 200 -4.651167 8 C py 130 -4.232304 5 C s Vector 272 Occ=0.000000D+00 E= 1.535316D+00 MO Center= -7.7D-02, 1.4D+00, 1.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 27.655676 9 C s 252 -20.991845 10 C s 281 12.561520 11 C s 194 -9.355778 8 C s 546 9.095342 23 H s 401 -7.953788 15 O s 253 7.852107 10 C px 488 -7.353188 18 O s 195 -6.661394 8 C px 430 5.742852 16 N s Vector 273 Occ=0.000000D+00 E= 1.544707D+00 MO Center= -3.5D-01, 3.3D-01, -2.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 26.409947 5 C s 252 -19.570838 10 C s 97 -14.753019 4 C s 195 10.378718 8 C px 281 9.564483 11 C s 196 8.350849 8 C py 197 7.502249 8 C pz 224 6.803693 9 C px 283 6.367368 11 C py 99 -6.221047 4 C py Vector 274 Occ=0.000000D+00 E= 1.545355D+00 MO Center= -4.3D-01, -3.8D-01, -5.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.576968 11 C s 98 -10.041283 4 C px 126 -8.347230 5 C s 97 -7.862885 4 C s 252 -7.728092 10 C s 14 7.013622 1 O s 169 -6.921639 7 C s 282 -6.002377 11 C px 10 -5.825978 1 O s 430 -5.732139 16 N s Vector 275 Occ=0.000000D+00 E= 1.585469D+00 MO Center= -4.0D-01, 4.8D-01, -2.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.935797 5 C s 223 -15.663078 9 C s 97 -12.974912 4 C s 194 10.797313 8 C s 281 10.041711 11 C s 99 -8.766175 4 C py 430 -7.402324 16 N s 195 5.988227 8 C px 283 5.782970 11 C py 129 5.193096 5 C pz Vector 276 Occ=0.000000D+00 E= 1.591907D+00 MO Center= -3.0D-01, -3.0D-01, -5.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 13.342824 8 C s 165 -9.453617 7 C s 97 8.478324 4 C s 223 -8.482700 9 C s 169 -7.578075 7 C s 430 -7.014002 16 N s 282 6.154573 11 C px 254 6.105271 10 C py 130 5.439243 5 C s 546 -4.559332 23 H s Vector 277 Occ=0.000000D+00 E= 1.595140D+00 MO Center= 3.3D-01, -3.3D-01, 6.1D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 30.459873 11 C s 252 -19.378705 10 C s 97 -14.448622 4 C s 283 7.674806 11 C py 254 7.525551 10 C py 223 6.768509 9 C s 165 -6.252989 7 C s 224 -5.755683 9 C px 253 5.241362 10 C px 98 -4.751530 4 C px Vector 278 Occ=0.000000D+00 E= 1.601811D+00 MO Center= -5.3D-01, 1.9D-01, -3.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 24.069048 5 C s 223 24.185743 9 C s 194 -20.892616 8 C s 252 -20.193487 10 C s 169 -13.868660 7 C s 225 -10.709078 9 C py 43 -9.441008 2 N s 196 7.637085 8 C py 130 7.530637 5 C s 397 6.988948 15 O s Vector 279 Occ=0.000000D+00 E= 1.613236D+00 MO Center= 8.7D-02, 4.8D-01, 2.1D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -17.132643 9 C s 194 16.876292 8 C s 126 -12.240593 5 C s 252 10.387945 10 C s 169 -7.770608 7 C s 165 -7.710834 7 C s 224 6.643951 9 C px 195 6.502538 8 C px 225 6.009480 9 C py 397 -6.004674 15 O s Vector 280 Occ=0.000000D+00 E= 1.623350D+00 MO Center= -6.2D-01, 6.7D-01, -5.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.278089 11 C s 169 -10.449351 7 C s 126 9.594179 5 C s 97 -8.874507 4 C s 194 -8.822769 8 C s 252 -8.509698 10 C s 130 6.725728 5 C s 133 -4.653035 5 C pz 99 -4.322046 4 C py 283 3.978121 11 C py Vector 281 Occ=0.000000D+00 E= 1.626258D+00 MO Center= -7.0D-01, -7.7D-01, -5.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.118638 5 C s 223 -8.405977 9 C s 99 -6.638441 4 C py 165 6.096653 7 C s 254 5.673592 10 C py 283 5.519933 11 C py 195 5.364114 8 C px 252 -5.158308 10 C s 281 5.014581 11 C s 129 4.766930 5 C pz Vector 282 Occ=0.000000D+00 E= 1.637886D+00 MO Center= -3.3D-01, -9.1D-02, -2.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.174252 5 C s 196 8.002467 8 C py 430 -6.094915 16 N s 426 -5.979594 16 N s 225 -5.896507 9 C py 127 5.682673 5 C px 194 -5.621227 8 C s 169 -4.737739 7 C s 43 -4.652637 2 N s 223 4.611172 9 C s Vector 283 Occ=0.000000D+00 E= 1.643096D+00 MO Center= -3.9D-01, -6.4D-01, -1.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -11.253227 8 C s 126 10.837584 5 C s 223 9.863220 9 C s 252 -6.948278 10 C s 196 5.555504 8 C py 169 5.268622 7 C s 225 -4.405978 9 C py 165 4.149768 7 C s 426 -3.748621 16 N s 397 3.640840 15 O s Vector 284 Occ=0.000000D+00 E= 1.660180D+00 MO Center= -7.7D-01, -2.3D-01, -6.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.524377 5 C s 281 9.925412 11 C s 169 9.466610 7 C s 252 -8.599889 10 C s 196 5.738429 8 C py 130 -5.398194 5 C s 194 -5.389462 8 C s 128 5.000828 5 C py 165 4.963054 7 C s 314 4.602275 12 N s Vector 285 Occ=0.000000D+00 E= 1.670203D+00 MO Center= 1.8D+00, 6.5D-02, 5.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.789968 5 C s 223 -4.682061 9 C s 128 4.420886 5 C py 281 -3.675698 11 C s 43 -3.348960 2 N s 195 3.301977 8 C px 97 3.283504 4 C s 194 3.269457 8 C s 224 3.076442 9 C px 484 -3.056421 18 O s Vector 286 Occ=0.000000D+00 E= 1.678402D+00 MO Center= -8.0D-03, 3.2D-01, -2.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.475827 4 C s 126 -7.854105 5 C s 224 -6.007814 9 C px 43 -5.727354 2 N s 129 -5.611274 5 C pz 98 -5.271599 4 C px 195 -4.793309 8 C px 165 -3.889892 7 C s 128 3.752945 5 C py 99 3.050546 4 C py Vector 287 Occ=0.000000D+00 E= 1.686764D+00 MO Center= -2.3D-01, -5.7D-02, -4.6D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.495664 11 C s 223 -5.661533 9 C s 430 5.021881 16 N s 254 4.860245 10 C py 165 -4.728537 7 C s 426 4.703789 16 N s 43 4.407850 2 N s 252 4.213905 10 C s 310 -4.101861 12 N s 39 -3.902967 2 N s Vector 288 Occ=0.000000D+00 E= 1.694177D+00 MO Center= -2.3D-01, 1.7D-01, -4.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.671724 5 C s 281 -6.934308 11 C s 169 -5.084254 7 C s 426 -4.890481 16 N s 122 -4.766898 5 C s 165 -4.692644 7 C s 194 -4.541723 8 C s 310 4.412647 12 N s 430 4.162395 16 N s 196 3.994119 8 C py Vector 289 Occ=0.000000D+00 E= 1.717310D+00 MO Center= -1.1D+00, -8.5D-02, -5.8D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.611967 8 C s 281 -11.633018 11 C s 97 8.080345 4 C s 126 7.402374 5 C s 426 -6.249891 16 N s 252 5.783268 10 C s 223 -5.579290 9 C s 98 5.088474 4 C px 43 -3.588183 2 N s 225 -3.360756 9 C py Vector 290 Occ=0.000000D+00 E= 1.722990D+00 MO Center= -1.3D-01, -7.7D-01, -3.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.986709 9 C s 281 9.007290 11 C s 225 -8.831981 9 C py 426 -8.045485 16 N s 252 -7.942448 10 C s 126 -6.584137 5 C s 196 5.622466 8 C py 397 5.152982 15 O s 195 -4.930709 8 C px 194 -4.826561 8 C s Vector 291 Occ=0.000000D+00 E= 1.731191D+00 MO Center= -2.2D-01, -8.7D-01, -1.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.093004 5 C s 194 -13.160817 8 C s 223 10.159435 9 C s 97 -8.247940 4 C s 39 7.577355 2 N s 310 -6.411646 12 N s 281 5.890878 11 C s 253 5.236513 10 C px 224 -5.180477 9 C px 252 -4.864502 10 C s Vector 292 Occ=0.000000D+00 E= 1.743880D+00 MO Center= 3.6D-01, -6.5D-01, -1.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.873491 9 C s 310 -8.111123 12 N s 194 -7.854670 8 C s 126 -7.157827 5 C s 253 6.567892 10 C px 224 -6.101159 9 C px 195 -5.208511 8 C px 43 -4.891713 2 N s 97 4.840049 4 C s 225 -4.161514 9 C py Vector 293 Occ=0.000000D+00 E= 1.761271D+00 MO Center= -9.8D-01, -6.9D-02, -5.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 13.557394 10 C s 223 -9.624562 9 C s 225 7.861888 9 C py 194 7.393759 8 C s 98 -6.697262 4 C px 283 -6.652621 11 C py 397 -6.139471 15 O s 253 -6.024632 10 C px 196 -5.113856 8 C py 99 4.973291 4 C py Vector 294 Occ=0.000000D+00 E= 1.777406D+00 MO Center= -7.9D-01, -7.9D-02, -8.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 7.597883 8 C py 254 -7.566522 10 C py 225 -7.492886 9 C py 224 5.723660 9 C px 126 5.640288 5 C s 282 -4.876931 11 C px 223 4.682785 9 C s 197 4.294637 8 C pz 194 -4.019302 8 C s 195 4.009429 8 C px Vector 295 Occ=0.000000D+00 E= 1.794296D+00 MO Center= 1.7D-01, 9.2D-01, 1.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.040138 4 C s 281 -8.048263 11 C s 196 7.012990 8 C py 169 -6.918788 7 C s 427 -6.293870 16 N px 430 -5.126874 16 N s 484 -4.701366 18 O s 165 -4.024114 7 C s 130 3.922358 5 C s 98 3.482805 4 C px Vector 296 Occ=0.000000D+00 E= 1.806042D+00 MO Center= -4.7D-01, 9.2D-02, -3.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 22.124614 5 C s 122 -7.351939 5 C s 140 -5.330863 5 C dxx 127 5.053947 5 C px 39 -4.573938 2 N s 224 4.266573 9 C px 145 -4.102620 5 C dzz 281 -4.058843 11 C s 165 -3.954288 7 C s 252 3.436812 10 C s Vector 297 Occ=0.000000D+00 E= 1.819977D+00 MO Center= -2.1D-01, -3.0D-01, -3.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.755612 11 C s 310 -6.972737 12 N s 224 -5.710887 9 C px 253 5.631375 10 C px 195 -5.475153 8 C px 223 4.950974 9 C s 196 -4.712769 8 C py 39 -4.597497 2 N s 99 -3.996516 4 C py 430 3.926827 16 N s Vector 298 Occ=0.000000D+00 E= 1.826543D+00 MO Center= 1.2D+00, -1.2D-01, 3.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.680622 5 C s 281 4.137377 11 C s 252 -3.756400 10 C s 97 -3.673651 4 C s 254 3.065217 10 C py 131 2.773435 5 C px 546 -2.311396 23 H s 127 2.246607 5 C px 165 2.225458 7 C s 99 -2.077101 4 C py Vector 299 Occ=0.000000D+00 E= 1.847367D+00 MO Center= -2.2D-01, 2.5D-01, -8.1D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.842714 9 C s 426 -7.674055 16 N s 97 -6.109155 4 C s 195 -5.952485 8 C px 225 -5.023188 9 C py 196 4.352436 8 C py 310 -4.234026 12 N s 428 3.600736 16 N py 397 3.467363 15 O s 252 -3.432249 10 C s Vector 300 Occ=0.000000D+00 E= 1.858406D+00 MO Center= -1.1D+00, -6.2D-02, -1.1D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 15.282395 7 C s 126 -12.754172 5 C s 161 -7.439690 7 C s 223 5.725665 9 C s 182 -5.466791 7 C dyy 122 4.831270 5 C s 179 -4.854107 7 C dxx 102 4.242872 4 C px 168 4.122015 7 C pz 143 4.006660 5 C dyy Vector 301 Occ=0.000000D+00 E= 1.867586D+00 MO Center= -5.6D-01, 9.3D-02, -1.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.397855 10 C s 126 6.086491 5 C s 225 4.541771 9 C py 223 -4.312243 9 C s 122 -3.437163 5 C s 97 2.938410 4 C s 140 -2.922166 5 C dxx 397 -2.692048 15 O s 196 -2.639080 8 C py 281 -2.322090 11 C s Vector 302 Occ=0.000000D+00 E= 1.894761D+00 MO Center= 2.8D-01, -2.1D-01, 1.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.042652 5 C s 223 7.706538 9 C s 281 6.446659 11 C s 253 5.692088 10 C px 310 -4.787677 12 N s 426 -4.727640 16 N s 196 4.631077 8 C py 195 -4.546073 8 C px 225 -4.217850 9 C py 311 4.001631 12 N px Vector 303 Occ=0.000000D+00 E= 1.918892D+00 MO Center= -1.1D+00, -3.8D-01, -6.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.651180 5 C s 223 8.356232 9 C s 194 -8.097630 8 C s 281 6.837173 11 C s 252 -6.737261 10 C s 165 -5.440609 7 C s 97 -5.094389 4 C s 253 4.964367 10 C px 225 -3.865405 9 C py 161 3.807635 7 C s Vector 304 Occ=0.000000D+00 E= 1.953054D+00 MO Center= -3.7D-02, -1.2D+00, -1.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 11.924217 10 C px 194 -10.928302 8 C s 310 -10.790382 12 N s 126 10.010399 5 C s 223 9.238268 9 C s 97 -8.018015 4 C s 39 7.195705 2 N s 99 7.098623 4 C py 225 -6.623092 9 C py 311 5.899019 12 N px Vector 305 Occ=0.000000D+00 E= 1.967855D+00 MO Center= 5.8D-01, -1.2D-01, 1.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.232264 5 C s 165 -4.472909 7 C s 310 -4.219678 12 N s 43 4.070220 2 N s 39 -4.030794 2 N s 122 -4.045455 5 C s 430 3.886460 16 N s 140 -3.840420 5 C dxx 97 -3.716836 4 C s 253 -3.386960 10 C px Vector 306 Occ=0.000000D+00 E= 1.983997D+00 MO Center= -6.2D-02, 3.9D-01, 6.6D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 9.359008 8 C py 426 -9.355482 16 N s 252 -7.175329 10 C s 223 5.399561 9 C s 195 -5.328127 8 C px 428 5.325874 16 N py 39 4.904270 2 N s 427 -4.401117 16 N px 281 4.287925 11 C s 225 -3.930937 9 C py Vector 307 Occ=0.000000D+00 E= 1.998663D+00 MO Center= 1.7D+00, -3.7D-01, 5.8D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.688052 9 C s 426 -6.900211 16 N s 254 -5.702039 10 C py 195 -5.671735 8 C px 312 5.406097 12 N py 310 -3.821077 12 N s 368 3.813658 14 O s 281 -3.709067 11 C s 39 -3.672493 2 N s 225 -3.276216 9 C py Vector 308 Occ=0.000000D+00 E= 2.023772D+00 MO Center= 5.3D-01, -1.2D-01, 1.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.862827 11 C s 310 -11.154879 12 N s 426 -9.011823 16 N s 126 -6.940763 5 C s 253 6.415706 10 C px 98 -5.257240 4 C px 314 3.645997 12 N s 430 3.647702 16 N s 282 -3.421966 11 C px 165 3.283836 7 C s Vector 309 Occ=0.000000D+00 E= 2.028523D+00 MO Center= -1.3D-01, -9.3D-01, -3.6D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -11.315993 16 N s 39 10.723788 2 N s 223 9.041194 9 C s 196 6.671499 8 C py 225 -6.370109 9 C py 254 -6.152005 10 C py 281 -6.093422 11 C s 43 -5.484841 2 N s 126 4.903418 5 C s 99 4.742333 4 C py Vector 310 Occ=0.000000D+00 E= 2.049579D+00 MO Center= -9.8D-01, -8.0D-01, -2.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.954738 2 N s 426 -8.611302 16 N s 281 8.294196 11 C s 98 -6.143592 4 C px 97 -5.385858 4 C s 196 5.344040 8 C py 99 5.271364 4 C py 282 -5.007664 11 C px 43 -4.804230 2 N s 40 4.290528 2 N px Vector 311 Occ=0.000000D+00 E= 2.057462D+00 MO Center= 3.2D-02, -6.5D-01, 2.7D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 -15.275310 12 N s 39 14.996508 2 N s 426 9.935515 16 N s 43 -6.513173 2 N s 253 6.349766 10 C px 97 -5.957519 4 C s 169 -5.106546 7 C s 98 4.885127 4 C px 128 -4.567868 5 C py 41 4.457840 2 N py Vector 312 Occ=0.000000D+00 E= 2.067066D+00 MO Center= -1.9D-01, 3.2D-01, 5.2D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.434178 9 C s 195 -10.916030 8 C px 39 9.114671 2 N s 99 6.353121 4 C py 254 -5.549361 10 C py 194 -5.378100 8 C s 43 -5.029976 2 N s 224 -4.709916 9 C px 428 4.612760 16 N py 426 -4.274514 16 N s Vector 313 Occ=0.000000D+00 E= 2.083571D+00 MO Center= -1.2D+00, 7.2D-01, -3.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 14.894296 16 N s 281 9.943306 11 C s 194 -8.966625 8 C s 98 -8.368705 4 C px 128 8.365668 5 C py 430 -6.085788 16 N s 282 -4.758113 11 C px 310 -4.153393 12 N s 100 -4.024655 4 C pz 253 3.895175 10 C px Vector 314 Occ=0.000000D+00 E= 2.092995D+00 MO Center= 1.5D-01, -4.4D-02, 9.9D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.302257 11 C s 254 8.040725 10 C py 310 7.495325 12 N s 98 -6.380621 4 C px 283 5.336432 11 C py 196 -5.121589 8 C py 97 -5.095387 4 C s 39 -4.928144 2 N s 126 -4.451854 5 C s 99 -4.372318 4 C py Vector 315 Occ=0.000000D+00 E= 2.111307D+00 MO Center= -6.9D-03, 1.2D+00, 2.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.158706 11 C s 98 -5.232054 4 C px 169 -5.078062 7 C s 195 -4.570483 8 C px 224 -4.192222 9 C px 253 3.852484 10 C px 254 3.831410 10 C py 196 -3.680504 8 C py 126 -3.499136 5 C s 129 -3.304770 5 C pz Vector 316 Occ=0.000000D+00 E= 2.120564D+00 MO Center= -3.9D-01, 1.1D+00, 8.4D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 7.230912 5 C py 401 5.534137 15 O s 546 -5.475102 23 H s 97 5.095367 4 C s 254 -4.044508 10 C py 196 4.012977 8 C py 225 -4.022404 9 C py 194 -3.813827 8 C s 169 -3.233568 7 C s 426 2.979225 16 N s Vector 317 Occ=0.000000D+00 E= 2.146090D+00 MO Center= 4.2D-01, 1.0D+00, 3.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 3.918438 12 N s 225 -3.703541 9 C py 252 -3.556431 10 C s 39 3.508753 2 N s 196 3.380120 8 C py 130 3.340444 5 C s 430 -3.341935 16 N s 129 3.258335 5 C pz 314 -3.236502 12 N s 169 -2.785867 7 C s Vector 318 Occ=0.000000D+00 E= 2.150078D+00 MO Center= -5.8D-01, 3.3D-01, -1.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.551756 5 C s 310 10.213946 12 N s 196 8.722458 8 C py 169 7.226682 7 C s 99 -6.666254 4 C py 281 -5.380528 11 C s 127 5.229190 5 C px 223 -5.135110 9 C s 129 4.997369 5 C pz 98 4.843281 4 C px Vector 319 Occ=0.000000D+00 E= 2.180489D+00 MO Center= 9.7D-01, -1.3D+00, 3.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.374033 7 C s 252 3.338957 10 C s 98 -3.016444 4 C px 298 -2.616379 11 C dyy 112 -2.343555 4 C dxy 126 -2.248324 5 C s 295 2.250882 11 C dxx 269 -2.144826 10 C dyy 194 2.099075 8 C s 267 2.077868 10 C dxy Vector 320 Occ=0.000000D+00 E= 2.217403D+00 MO Center= 7.5D-01, 1.0D+00, 4.6D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -3.986525 11 C s 98 3.660725 4 C px 223 -3.349338 9 C s 282 3.320286 11 C px 310 3.110180 12 N s 97 3.029865 4 C s 253 -2.815501 10 C px 254 2.577020 10 C py 39 2.086658 2 N s 252 1.904904 10 C s Vector 321 Occ=0.000000D+00 E= 2.223290D+00 MO Center= -7.4D-01, -2.2D+00, -2.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.740334 9 C s 281 -4.726051 11 C s 195 -3.912301 8 C px 194 -3.559553 8 C s 426 -3.433902 16 N s 196 3.078451 8 C py 254 -2.990889 10 C py 225 -2.398372 9 C py 112 -2.311224 4 C dxy 39 2.171067 2 N s Vector 322 Occ=0.000000D+00 E= 2.274286D+00 MO Center= 3.9D-01, -4.2D-01, 1.8D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.480651 11 C s 97 -5.434623 4 C s 535 4.985309 22 H s 296 4.920438 11 C dxy 39 -4.655993 2 N s 283 3.670247 11 C py 254 3.627082 10 C py 252 -3.322538 10 C s 298 -3.301460 11 C dyy 99 -3.088242 4 C py Vector 323 Occ=0.000000D+00 E= 2.317267D+00 MO Center= -4.5D-01, 1.1D+00, 1.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 16.063405 16 N s 126 -7.070843 5 C s 196 -6.716334 8 C py 401 -5.143778 15 O s 225 4.722672 9 C py 535 4.397065 22 H s 422 -3.922877 16 N s 266 3.778235 10 C dxx 296 3.624348 11 C dxy 546 3.604318 23 H s Vector 324 Occ=0.000000D+00 E= 2.331808D+00 MO Center= 2.6D-02, 2.5D-01, 1.9D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.111300 2 N s 310 3.213329 12 N s 238 -3.188144 9 C dxy 43 -2.673524 2 N s 169 -2.485409 7 C s 266 2.148832 10 C dxx 209 -2.011401 8 C dxy 130 1.945374 5 C s 53 -1.762856 2 N dxx 240 -1.756489 9 C dyy Vector 325 Occ=0.000000D+00 E= 2.350605D+00 MO Center= 3.7D-01, 1.4D-01, 3.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 5.897923 16 N s 535 -4.250951 22 H s 39 -3.997348 2 N s 225 4.015349 9 C py 196 -3.862658 8 C py 401 -3.302399 15 O s 298 3.135395 11 C dyy 43 -3.090032 2 N s 296 -2.962017 11 C dxy 455 -2.860166 17 O s Vector 326 Occ=0.000000D+00 E= 2.363458D+00 MO Center= 2.6D-01, 1.2D+00, 4.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.554595 2 N s 310 -2.203965 12 N s 169 1.838655 7 C s 97 1.823120 4 C s 238 -1.669047 9 C dxy 209 -1.545015 8 C dxy 430 1.377689 16 N s 328 -1.367664 12 N dyz 281 -1.346085 11 C s 130 -1.140946 5 C s Vector 327 Occ=0.000000D+00 E= 2.378827D+00 MO Center= -4.7D-01, -1.6D+00, -1.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.993167 7 C s 535 3.092021 22 H s 43 2.614613 2 N s 133 2.568247 5 C pz 130 -2.500286 5 C s 296 2.482146 11 C dxy 426 2.361400 16 N s 298 -2.297729 11 C dyy 266 2.053231 10 C dxx 112 1.931626 4 C dxy Vector 328 Occ=0.000000D+00 E= 2.423420D+00 MO Center= 9.9D-01, -6.5D-03, 4.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.418025 12 N s 281 -3.708976 11 C s 327 -3.174233 12 N dyy 324 -3.134011 12 N dxx 306 -2.755456 12 N s 314 2.681434 12 N s 253 -2.505612 10 C px 426 -2.407921 16 N s 43 -2.245950 2 N s 266 2.196974 10 C dxx Vector 329 Occ=0.000000D+00 E= 2.437836D+00 MO Center= 5.6D-01, -3.6D-01, 2.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.269503 2 N s 223 4.254820 9 C s 194 -2.797679 8 C s 310 -2.773881 12 N s 126 -2.749512 5 C s 99 2.512036 4 C py 53 -2.294121 2 N dxx 195 -1.843723 8 C px 56 -1.755546 2 N dyy 254 -1.757802 10 C py Vector 330 Occ=0.000000D+00 E= 2.479979D+00 MO Center= -3.7D-01, 1.5D+00, 2.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 3.963524 17 O s 126 3.465803 5 C s 223 3.095829 9 C s 209 -3.029425 8 C dxy 238 -2.879420 9 C dxy 440 -2.556028 16 N dxx 211 2.500063 8 C dyy 43 -2.475266 2 N s 310 -2.409415 12 N s 399 -2.409347 15 O py Vector 331 Occ=0.000000D+00 E= 2.512321D+00 MO Center= 7.7D-01, 1.3D+00, 5.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 13.944500 15 O s 426 -7.411917 16 N s 225 -7.180568 9 C py 196 5.312957 8 C py 310 -5.236361 12 N s 252 -4.878845 10 C s 398 -4.840352 15 O px 240 -4.046217 9 C dyy 545 -3.663887 23 H s 430 3.498158 16 N s Vector 332 Occ=0.000000D+00 E= 2.563803D+00 MO Center= -6.5D-01, 1.2D+00, 5.8D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.834557 5 C s 455 -5.202555 17 O s 296 4.124802 11 C dxy 99 -3.879120 4 C py 194 -3.799153 8 C s 283 3.200420 11 C py 39 -3.178946 2 N s 112 3.163131 4 C dxy 430 -3.127600 16 N s 484 -3.140845 18 O s Vector 333 Occ=0.000000D+00 E= 2.595602D+00 MO Center= 5.7D-01, 1.9D-01, 3.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 9.034106 15 O s 225 -3.729401 9 C py 252 -3.078138 10 C s 310 -3.069876 12 N s 368 3.047806 14 O s 219 -2.929175 9 C s 545 -2.845856 23 H s 267 -2.692530 10 C dxy 398 -2.616623 15 O px 430 2.604436 16 N s Vector 334 Occ=0.000000D+00 E= 2.619107D+00 MO Center= 3.2D-01, 1.3D+00, 4.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 6.589662 9 C py 397 -5.404981 15 O s 194 5.264954 8 C s 223 -5.203940 9 C s 401 -4.626506 15 O s 455 4.412498 17 O s 195 4.335156 8 C px 430 4.289953 16 N s 399 3.874758 15 O py 39 -3.763472 2 N s Vector 335 Occ=0.000000D+00 E= 2.632537D+00 MO Center= 9.8D-01, 6.4D-01, 5.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.278811 16 N s 455 6.125256 17 O s 339 -5.322840 13 O s 310 4.961471 12 N s 426 -3.703319 16 N s 428 -3.427771 16 N py 368 -3.282577 14 O s 397 3.032688 15 O s 10 -2.968632 1 O s 195 2.974465 8 C px Vector 336 Occ=0.000000D+00 E= 2.644528D+00 MO Center= -9.4D-01, -1.3D+00, -1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.555198 2 N s 43 -6.334274 2 N s 68 -6.317408 3 O s 169 -5.240349 7 C s 10 -5.074149 1 O s 97 -3.469919 4 C s 69 -3.129541 3 O px 130 2.695067 5 C s 282 -2.425251 11 C px 126 2.412975 5 C s Vector 337 Occ=0.000000D+00 E= 2.657947D+00 MO Center= 5.4D-01, 6.1D-01, 5.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 5.187046 14 O s 455 4.182884 17 O s 484 -4.000533 18 O s 428 -3.681476 16 N py 195 3.503323 8 C px 310 -3.378057 12 N s 314 3.391785 12 N s 427 -3.310805 16 N px 10 -3.187781 1 O s 223 -2.897366 9 C s Vector 338 Occ=0.000000D+00 E= 2.664690D+00 MO Center= 1.1D+00, 2.2D-01, 4.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.785872 13 O s 312 -6.018553 12 N py 368 -4.718181 14 O s 68 -4.112634 3 O s 484 3.465940 18 O s 128 -3.341358 5 C py 254 3.041434 10 C py 341 -2.863390 13 O py 39 2.847701 2 N s 426 -2.740150 16 N s Vector 339 Occ=0.000000D+00 E= 2.689623D+00 MO Center= -1.1D-01, 9.8D-01, 2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.514719 9 C s 484 7.493596 18 O s 195 -6.943611 8 C px 426 -6.280434 16 N s 368 5.969918 14 O s 312 5.480984 12 N py 254 -5.295131 10 C py 427 5.100617 16 N px 169 4.311611 7 C s 455 -4.001224 17 O s Vector 340 Occ=0.000000D+00 E= 2.696069D+00 MO Center= -7.6D-01, -2.4D+00, -3.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.879717 1 O s 40 -7.545578 2 N px 68 -7.551514 3 O s 281 -7.296633 11 C s 98 6.764364 4 C px 126 5.140580 5 C s 41 4.918095 2 N py 169 -4.131782 7 C s 12 3.979131 1 O py 69 -3.507475 3 O px Vector 341 Occ=0.000000D+00 E= 2.718917D+00 MO Center= -6.5D-01, 6.3D-01, -2.6D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.990672 8 C s 430 -7.315760 16 N s 126 -5.058389 5 C s 484 -4.691752 18 O s 97 4.119701 4 C s 296 4.008207 11 C dxy 459 3.918110 17 O s 546 -3.563214 23 H s 314 3.494458 12 N s 427 -3.416415 16 N px Vector 342 Occ=0.000000D+00 E= 2.791113D+00 MO Center= 2.1D-02, 1.0D+00, 8.7D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.369823 9 C s 281 5.307586 11 C s 238 5.105953 9 C dxy 97 -4.699722 4 C s 314 -4.505387 12 N s 209 4.018076 8 C dxy 257 3.897177 10 C px 252 -3.293757 10 C s 195 -3.264140 8 C px 372 3.109560 14 O s Vector 343 Occ=0.000000D+00 E= 2.804984D+00 MO Center= -5.5D-01, -1.9D+00, -1.7D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.847222 2 N s 281 -5.060590 11 C s 39 4.134155 2 N s 430 -3.843711 16 N s 72 -3.475495 3 O s 14 -3.009945 1 O s 98 2.738901 4 C px 128 -2.709272 5 C py 283 -2.714436 11 C py 112 2.446297 4 C dxy Vector 344 Occ=0.000000D+00 E= 2.834631D+00 MO Center= 1.7D+00, 1.4D-01, 6.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.647380 12 N s 310 4.849449 12 N s 430 -4.475840 16 N s 426 -3.890811 16 N s 223 -3.494875 9 C s 97 3.386392 4 C s 253 -3.211871 10 C px 282 3.136538 11 C px 372 -3.122926 14 O s 43 -2.765514 2 N s Vector 345 Occ=0.000000D+00 E= 2.851638D+00 MO Center= 7.4D-01, 2.1D-02, 3.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.713530 9 C s 97 -4.922404 4 C s 267 -4.173809 10 C dxy 169 -4.064696 7 C s 194 -3.583105 8 C s 314 -3.413974 12 N s 39 3.342502 2 N s 430 -3.355271 16 N s 219 -3.216623 9 C s 310 -3.156076 12 N s Vector 346 Occ=0.000000D+00 E= 2.903455D+00 MO Center= -4.0D-01, -1.2D-01, -2.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.939897 7 C s 43 5.828065 2 N s 397 5.072753 15 O s 130 -4.819011 5 C s 39 4.347677 2 N s 281 -4.147375 11 C s 102 4.111853 4 C px 133 4.007304 5 C pz 72 -3.872325 3 O s 225 -3.854894 9 C py Vector 347 Occ=0.000000D+00 E= 2.932118D+00 MO Center= -8.6D-01, 9.3D-01, -6.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.934786 5 C s 426 5.145372 16 N s 169 4.970987 7 C s 397 -4.397732 15 O s 430 3.421516 16 N s 223 -3.254029 9 C s 133 3.131457 5 C pz 130 -2.827319 5 C s 488 -2.479244 18 O s 525 2.461006 21 H s Vector 348 Occ=0.000000D+00 E= 2.950575D+00 MO Center= -2.6D-02, 1.6D-02, -1.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.228205 5 C s 169 -5.055118 7 C s 224 4.624173 9 C px 430 -4.602360 16 N s 281 -3.871877 11 C s 397 3.763442 15 O s 195 3.664967 8 C px 199 -3.552755 8 C px 130 3.256473 5 C s 133 -3.123656 5 C pz Vector 349 Occ=0.000000D+00 E= 2.982123D+00 MO Center= -3.7D-01, -1.5D-01, -7.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.731771 5 C s 281 -7.754244 11 C s 98 6.003020 4 C px 194 -5.879175 8 C s 196 4.667634 8 C py 169 -4.030038 7 C s 282 4.037315 11 C px 430 -3.335272 16 N s 130 3.210307 5 C s 195 3.030465 8 C px Vector 350 Occ=0.000000D+00 E= 3.019358D+00 MO Center= 2.9D-01, 3.5D-02, -1.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.987257 5 C s 223 -4.006386 9 C s 43 -3.161644 2 N s 195 2.854552 8 C px 98 2.496645 4 C px 397 2.496380 15 O s 426 2.423432 16 N s 254 2.157639 10 C py 97 -2.115500 4 C s 296 -2.086476 11 C dxy Vector 351 Occ=0.000000D+00 E= 3.030192D+00 MO Center= -3.5D-02, -1.2D-01, -5.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.200206 5 C s 97 -6.286649 4 C s 281 4.607330 11 C s 252 -4.169678 10 C s 430 -4.065002 16 N s 132 3.305636 5 C py 253 2.706519 10 C px 128 -2.568102 5 C py 426 -2.576715 16 N s 99 -2.528244 4 C py Vector 352 Occ=0.000000D+00 E= 3.042922D+00 MO Center= -2.2D-01, 1.1D+00, -2.2D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.844047 9 C s 546 -4.627703 23 H s 430 3.545985 16 N s 545 2.603824 23 H s 254 -2.305862 10 C py 128 2.123907 5 C py 99 2.089224 4 C py 455 -1.859474 17 O s 310 -1.739568 12 N s 401 1.676735 15 O s Vector 353 Occ=0.000000D+00 E= 3.051592D+00 MO Center= 3.9D-02, 6.4D-01, 8.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.859226 11 C s 546 3.866949 23 H s 132 -3.154804 5 C py 283 3.140824 11 C py 254 2.926811 10 C py 39 -2.497868 2 N s 223 -2.308308 9 C s 545 -2.287642 23 H s 432 -2.263611 16 N py 194 -2.236413 8 C s Vector 354 Occ=0.000000D+00 E= 3.074679D+00 MO Center= -4.5D-01, -3.3D-02, -1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.792228 7 C s 126 -7.255944 5 C s 194 5.323314 8 C s 281 5.115705 11 C s 130 -4.208801 5 C s 98 -3.719080 4 C px 43 3.378049 2 N s 515 3.366134 20 H s 430 3.161239 16 N s 122 3.134974 5 C s Vector 355 Occ=0.000000D+00 E= 3.142745D+00 MO Center= -7.4D-02, 2.1D-01, -1.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.179920 9 C s 281 4.302969 11 C s 252 -3.568563 10 C s 14 -3.206521 1 O s 97 -2.838038 4 C s 253 2.713803 10 C px 147 2.631566 6 H s 286 2.480397 11 C px 44 2.460135 2 N px 455 -2.142615 17 O s Vector 356 Occ=0.000000D+00 E= 3.162299D+00 MO Center= -2.5D-01, -3.6D-01, -3.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.342683 4 C s 281 -4.150833 11 C s 194 3.558283 8 C s 372 2.946548 14 O s 535 -2.584434 22 H s 147 -2.460476 6 H s 310 2.472137 12 N s 316 2.435245 12 N py 253 -2.301806 10 C px 277 2.216901 11 C s Vector 357 Occ=0.000000D+00 E= 3.185392D+00 MO Center= 8.2D-02, -6.6D-02, -1.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.346757 11 C s 316 -2.129460 12 N py 126 -2.099957 5 C s 254 2.106268 10 C py 343 1.748637 13 O s 372 -1.542540 14 O s 252 -1.506083 10 C s 283 1.493497 11 C py 224 -1.474412 9 C px 286 -1.471436 11 C px Vector 358 Occ=0.000000D+00 E= 3.209271D+00 MO Center= -4.8D-01, -1.5D-01, -4.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.835683 5 C s 97 -8.327924 4 C s 194 -7.153356 8 C s 252 -6.706188 10 C s 281 6.702173 11 C s 283 4.100217 11 C py 223 3.897535 9 C s 99 -3.563843 4 C py 14 -3.495422 1 O s 165 3.464441 7 C s Vector 359 Occ=0.000000D+00 E= 3.294530D+00 MO Center= -9.4D-01, 1.6D-03, -1.0D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -4.228651 16 N s 281 4.078743 11 C s 147 -3.169494 6 H s 252 -2.989582 10 C s 455 -2.896015 17 O s 165 -2.685764 7 C s 127 -2.607040 5 C px 169 -2.477932 7 C s 223 2.451373 9 C s 199 -2.416154 8 C px Vector 360 Occ=0.000000D+00 E= 3.305252D+00 MO Center= -6.5D-01, -3.0D-02, -6.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -6.053356 16 N s 43 5.888852 2 N s 72 -4.171329 3 O s 459 3.915166 17 O s 455 -3.128522 17 O s 97 3.067543 4 C s 68 2.831793 3 O s 200 2.682684 8 C py 10 2.520829 1 O s 223 -2.526803 9 C s Vector 361 Occ=0.000000D+00 E= 3.306159D+00 MO Center= -3.7D-01, -3.0D-01, -8.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.033131 5 C s 165 -4.749022 7 C s 430 4.024690 16 N s 43 3.376234 2 N s 515 2.801041 20 H s 372 -2.718363 14 O s 314 2.582017 12 N s 488 -2.438982 18 O s 397 2.378160 15 O s 10 2.178776 1 O s Vector 362 Occ=0.000000D+00 E= 3.339517D+00 MO Center= -5.9D-02, 7.4D-01, -1.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.359617 16 N s 343 7.641723 13 O s 314 -6.614548 12 N s 455 6.573247 17 O s 459 -6.592522 17 O s 126 5.259565 5 C s 43 4.882117 2 N s 339 -4.838581 13 O s 14 -4.566350 1 O s 10 3.604680 1 O s Vector 363 Occ=0.000000D+00 E= 3.343241D+00 MO Center= 9.7D-02, -7.3D-01, -4.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.529512 2 N s 314 -7.023471 12 N s 14 -5.161560 1 O s 10 5.015672 1 O s 372 4.223370 14 O s 368 -3.934052 14 O s 343 3.351221 13 O s 339 -3.306489 13 O s 72 -3.147587 3 O s 68 2.877322 3 O s Vector 364 Occ=0.000000D+00 E= 3.372631D+00 MO Center= -2.5D-01, 2.6D-01, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 7.647338 17 O s 72 7.347942 3 O s 455 -6.790937 17 O s 343 6.328850 13 O s 68 -6.036513 3 O s 430 -5.672103 16 N s 314 -5.630251 12 N s 339 -5.001536 13 O s 43 -4.559402 2 N s 44 3.218399 2 N px Vector 365 Occ=0.000000D+00 E= 3.390098D+00 MO Center= -3.0D-01, -1.3D+00, -1.4D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.483185 1 O s 72 -9.639711 3 O s 44 -6.839879 2 N px 10 -6.273602 1 O s 68 6.266589 3 O s 488 -5.519147 18 O s 459 5.416736 17 O s 126 4.665564 5 C s 169 -4.573978 7 C s 45 4.290890 2 N py Vector 366 Occ=0.000000D+00 E= 3.394379D+00 MO Center= -9.1D-01, 5.6D-01, -2.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.413958 18 O s 484 -8.351428 18 O s 72 -7.413655 3 O s 430 -6.554171 16 N s 68 5.869296 3 O s 397 -5.259092 15 O s 43 5.046979 2 N s 431 4.989637 16 N px 44 -4.256495 2 N px 459 -3.576056 17 O s Vector 367 Occ=0.000000D+00 E= 3.399021D+00 MO Center= 1.4D+00, -1.6D-02, 5.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 12.261325 13 O s 372 -10.819743 14 O s 316 -9.792783 12 N py 339 -8.820762 13 O s 488 7.792254 18 O s 368 7.241756 14 O s 14 7.051017 1 O s 484 -5.613985 18 O s 10 -5.413439 1 O s 459 -5.095847 17 O s Vector 368 Occ=0.000000D+00 E= 3.409830D+00 MO Center= 4.8D-01, -2.5D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.468306 5 C s 372 7.891948 14 O s 314 -7.155803 12 N s 368 -7.185892 14 O s 484 -6.643410 18 O s 488 6.537946 18 O s 72 5.773030 3 O s 281 5.439218 11 C s 68 -4.431201 3 O s 196 4.349985 8 C py Vector 369 Occ=0.000000D+00 E= 3.419249D+00 MO Center= -2.7D-01, -3.1D-01, -1.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.029210 17 O s 455 -5.867033 17 O s 430 -5.505435 16 N s 72 -4.489130 3 O s 488 -4.478011 18 O s 343 4.177320 13 O s 432 -4.138729 16 N py 316 -3.929377 12 N py 169 -3.898721 7 C s 68 3.818023 3 O s Vector 370 Occ=0.000000D+00 E= 3.439019D+00 MO Center= 2.2D-01, 3.7D-01, 1.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 4.083726 13 O s 223 3.959699 9 C s 397 3.423975 15 O s 43 3.376095 2 N s 339 -3.196774 13 O s 459 3.186670 17 O s 225 -3.164948 9 C py 314 -3.138915 12 N s 132 -3.116102 5 C py 126 -3.094492 5 C s Vector 371 Occ=0.000000D+00 E= 3.445889D+00 MO Center= 2.4D-01, -7.3D-01, 8.3D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.273669 1 O s 281 6.430266 11 C s 10 -5.719856 1 O s 43 -5.635047 2 N s 372 5.606641 14 O s 314 -5.210263 12 N s 103 -3.747392 4 C py 368 -3.500775 14 O s 97 -3.350733 4 C s 223 3.363653 9 C s Vector 372 Occ=0.000000D+00 E= 3.472096D+00 MO Center= 2.6D-01, 3.1D-01, 7.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 9.901622 15 O s 194 -7.904828 8 C s 225 -5.300109 9 C py 281 5.215458 11 C s 252 -4.936358 10 C s 430 4.840109 16 N s 223 4.589384 9 C s 459 -3.955409 17 O s 196 3.903175 8 C py 43 -3.798635 2 N s Vector 373 Occ=0.000000D+00 E= 3.481274D+00 MO Center= 6.2D-01, -9.8D-02, 1.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.025613 5 C s 314 5.049291 12 N s 252 -4.712085 10 C s 196 4.460942 8 C py 459 -4.255796 17 O s 343 -4.079118 13 O s 484 -3.820468 18 O s 194 -3.755721 8 C s 397 3.602387 15 O s 455 3.492050 17 O s Vector 374 Occ=0.000000D+00 E= 3.503072D+00 MO Center= -1.8D-01, -4.2D-01, -3.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.102920 4 C s 281 -6.848815 11 C s 252 6.515162 10 C s 283 -4.901844 11 C py 99 4.443221 4 C py 430 -4.348458 16 N s 397 -3.774620 15 O s 254 -3.534114 10 C py 253 -3.249360 10 C px 43 -3.174678 2 N s Vector 375 Occ=0.000000D+00 E= 3.509951D+00 MO Center= -2.3D-01, 7.3D-02, -1.6D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.784259 16 N s 372 3.677610 14 O s 488 -3.662396 18 O s 223 -3.626978 9 C s 43 -3.512818 2 N s 397 -3.358842 15 O s 195 3.331588 8 C px 200 -3.212931 8 C py 14 2.979998 1 O s 426 2.964429 16 N s Vector 376 Occ=0.000000D+00 E= 3.541333D+00 MO Center= -1.8D-01, -6.0D-02, -3.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.837399 5 C s 169 -8.446648 7 C s 165 -8.403596 7 C s 281 -5.723476 11 C s 130 4.289616 5 C s 223 -4.191630 9 C s 133 -3.158530 5 C pz 168 -2.829672 7 C pz 430 -2.593292 16 N s 122 -2.558854 5 C s Vector 377 Occ=0.000000D+00 E= 3.562916D+00 MO Center= -3.7D-01, 5.2D-02, -2.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.235504 2 N s 281 -5.876819 11 C s 169 4.864759 7 C s 126 -4.059859 5 C s 165 3.947975 7 C s 223 3.711813 9 C s 314 2.903592 12 N s 283 -2.733521 11 C py 130 -2.599158 5 C s 102 2.461311 4 C px Vector 378 Occ=0.000000D+00 E= 3.583936D+00 MO Center= -2.1D-01, 8.2D-02, -5.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -6.876548 7 C s 126 6.504848 5 C s 165 -5.939807 7 C s 194 -4.835584 8 C s 223 4.374471 9 C s 397 3.664438 15 O s 97 -3.598854 4 C s 225 -3.071912 9 C py 168 -2.894597 7 C pz 130 2.873600 5 C s Vector 379 Occ=0.000000D+00 E= 3.606562D+00 MO Center= -2.6D-02, -3.0D-01, -1.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.245921 5 C s 252 -11.173409 10 C s 97 -7.709637 4 C s 169 -6.792692 7 C s 281 5.438560 11 C s 283 4.830255 11 C py 253 4.723739 10 C px 225 -4.677254 9 C py 430 -4.398191 16 N s 165 -4.006708 7 C s Vector 380 Occ=0.000000D+00 E= 3.629553D+00 MO Center= 9.8D-02, -2.4D-01, -2.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.791706 5 C s 252 -5.726078 10 C s 169 -4.816659 7 C s 430 -3.928981 16 N s 43 -3.517015 2 N s 196 3.424745 8 C py 127 2.847626 5 C px 314 2.776435 12 N s 99 -2.624105 4 C py 130 2.540115 5 C s Vector 381 Occ=0.000000D+00 E= 3.644558D+00 MO Center= 1.9D-01, 1.3D-04, -1.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.800327 8 C s 128 -3.429163 5 C py 97 -2.786950 4 C s 430 -2.422703 16 N s 99 -1.862360 4 C py 98 1.681633 4 C px 195 -1.508282 8 C px 225 1.510455 9 C py 459 1.444199 17 O s 455 -1.429152 17 O s Vector 382 Occ=0.000000D+00 E= 3.664835D+00 MO Center= 9.2D-02, 4.4D-01, -1.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.741762 9 C s 314 -4.977133 12 N s 97 -3.951090 4 C s 127 3.406034 5 C px 195 -2.855815 8 C px 257 2.838649 10 C px 165 2.666211 7 C s 169 2.660401 7 C s 430 -2.579067 16 N s 99 -2.537961 4 C py Vector 383 Occ=0.000000D+00 E= 3.671890D+00 MO Center= -2.0D-01, 6.0D-02, -2.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.673383 11 C s 98 -3.127497 4 C px 426 -2.986352 16 N s 97 -2.954301 4 C s 127 2.841403 5 C px 252 -2.240797 10 C s 194 -2.149136 8 C s 314 1.997178 12 N s 397 -1.991003 15 O s 525 1.902495 21 H s Vector 384 Occ=0.000000D+00 E= 3.677289D+00 MO Center= 9.1D-02, 1.1D-01, -1.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.005729 7 C s 97 -4.481807 4 C s 169 4.046524 7 C s 43 2.522854 2 N s 129 2.487644 5 C pz 195 2.384662 8 C px 14 -2.292172 1 O s 194 -2.243499 8 C s 168 2.080311 7 C pz 430 1.919022 16 N s Vector 385 Occ=0.000000D+00 E= 3.696273D+00 MO Center= 1.5D-01, -3.5D-01, -1.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.973431 10 C s 126 -5.978838 5 C s 281 -4.334198 11 C s 165 -3.599788 7 C s 14 -3.019128 1 O s 194 2.988233 8 C s 253 -2.718847 10 C px 283 -2.706154 11 C py 129 -2.666568 5 C pz 254 -2.420935 10 C py Vector 386 Occ=0.000000D+00 E= 3.701025D+00 MO Center= -6.2D-01, -6.7D-02, -9.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.368881 7 C s 169 4.642331 7 C s 314 -3.354200 12 N s 39 3.329698 2 N s 129 2.677435 5 C pz 196 2.677476 8 C py 97 -2.492975 4 C s 99 2.421309 4 C py 130 -2.390455 5 C s 252 2.234798 10 C s Vector 387 Occ=0.000000D+00 E= 3.715216D+00 MO Center= 2.4D-01, 1.3D-01, -8.2D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.608647 5 C s 252 -3.563529 10 C s 194 -2.676756 8 C s 225 -2.533849 9 C py 397 2.213220 15 O s 253 2.172781 10 C px 169 -1.762783 7 C s 98 1.732531 4 C px 165 -1.682046 7 C s 196 1.627981 8 C py Vector 388 Occ=0.000000D+00 E= 3.722915D+00 MO Center= -5.4D-01, -1.5D-01, -9.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.425390 4 C s 165 -3.551390 7 C s 194 3.491224 8 C s 430 -2.831475 16 N s 223 -2.742642 9 C s 426 -2.728202 16 N s 515 -2.547075 20 H s 126 -2.470398 5 C s 129 -2.355462 5 C pz 169 -2.178770 7 C s Vector 389 Occ=0.000000D+00 E= 3.735748D+00 MO Center= 4.6D-02, -1.7D-01, -2.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -3.255965 9 C s 127 3.024248 5 C px 194 -2.902741 8 C s 430 2.869112 16 N s 169 2.680287 7 C s 254 2.447345 10 C py 147 2.427212 6 H s 252 2.181629 10 C s 165 2.053278 7 C s 282 2.003274 11 C px Vector 390 Occ=0.000000D+00 E= 3.778671D+00 MO Center= -4.2D-01, -3.1D-02, -5.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.514617 10 C s 254 -3.230436 10 C py 283 -3.033926 11 C py 282 -2.323445 11 C px 314 -2.199303 12 N s 196 2.015435 8 C py 281 -2.011886 11 C s 257 1.986980 10 C px 99 1.941424 4 C py 225 -1.740825 9 C py Vector 391 Occ=0.000000D+00 E= 3.785085D+00 MO Center= -9.1D-01, -3.2D-02, -1.4D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 3.487988 5 C px 430 2.785411 16 N s 166 -2.763549 7 C px 43 2.631391 2 N s 488 -2.304625 18 O s 515 2.026138 20 H s 223 -2.009452 9 C s 72 -1.761413 3 O s 148 1.690945 6 H s 39 -1.659938 2 N s Vector 392 Occ=0.000000D+00 E= 3.796507D+00 MO Center= -6.5D-01, -3.1D-01, -1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 4.240906 5 C py 126 2.872586 5 C s 195 2.141487 8 C px 167 -2.003682 7 C py 196 1.950009 8 C py 180 1.924070 7 C dxy 223 -1.895783 9 C s 484 -1.605098 18 O s 197 1.490118 8 C pz 43 -1.466656 2 N s Vector 393 Occ=0.000000D+00 E= 3.815606D+00 MO Center= -3.7D-01, 2.2D-01, -3.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 5.505508 8 C px 98 -4.456776 4 C px 281 3.930976 11 C s 223 -3.815118 9 C s 224 3.547328 9 C px 194 3.398864 8 C s 282 -3.249620 11 C px 128 2.883364 5 C py 97 -2.819884 4 C s 197 2.744641 8 C pz Vector 394 Occ=0.000000D+00 E= 3.826243D+00 MO Center= -1.2D-01, -4.6D-01, -1.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.289057 9 C s 252 -6.186938 10 C s 194 -4.710950 8 C s 97 3.585928 4 C s 225 -3.358934 9 C py 397 3.133113 15 O s 253 3.082045 10 C px 196 2.889285 8 C py 283 2.515386 11 C py 267 -2.488788 10 C dxy Vector 395 Occ=0.000000D+00 E= 3.832281D+00 MO Center= -5.4D-01, 4.6D-02, -6.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 6.188669 5 C py 97 4.677836 4 C s 126 -3.881141 5 C s 98 -3.466191 4 C px 99 3.308034 4 C py 430 3.255084 16 N s 194 -3.144327 8 C s 196 2.996590 8 C py 283 -2.736554 11 C py 223 -2.669494 9 C s Vector 396 Occ=0.000000D+00 E= 3.863652D+00 MO Center= -4.1D-01, -3.5D-01, -4.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.422992 4 C s 126 -5.293254 5 C s 535 -3.039886 22 H s 99 2.996436 4 C py 128 2.319019 5 C py 129 -2.320812 5 C pz 525 2.184603 21 H s 147 2.134410 6 H s 225 2.107955 9 C py 277 1.958436 11 C s Vector 397 Occ=0.000000D+00 E= 3.880570D+00 MO Center= -3.7D-01, -1.4D-01, -6.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.517092 9 C s 194 -5.543470 8 C s 281 -4.138881 11 C s 126 3.855396 5 C s 252 -3.239203 10 C s 254 -2.914176 10 C py 97 2.659643 4 C s 225 -2.225888 9 C py 183 2.210819 7 C dyz 296 -2.198675 11 C dxy Vector 398 Occ=0.000000D+00 E= 3.896489D+00 MO Center= -4.7D-01, -2.0D-01, -3.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.280385 5 C s 252 -6.590394 10 C s 194 -4.816376 8 C s 223 3.800126 9 C s 225 -3.445980 9 C py 281 3.277359 11 C s 196 3.066782 8 C py 97 -2.769725 4 C s 122 -2.511533 5 C s 397 2.300005 15 O s Vector 399 Occ=0.000000D+00 E= 3.916111D+00 MO Center= -5.2D-01, 1.1D-01, -2.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.640837 7 C s 194 7.324806 8 C s 126 -5.722387 5 C s 223 -5.561550 9 C s 133 3.967648 5 C pz 97 3.705422 4 C s 130 -3.412893 5 C s 225 2.566106 9 C py 129 -2.550894 5 C pz 253 -2.368107 10 C px Vector 400 Occ=0.000000D+00 E= 3.924298D+00 MO Center= -7.4D-02, 3.5D-01, -4.6D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.202057 5 C s 97 7.472157 4 C s 169 7.122214 7 C s 194 6.320737 8 C s 397 3.908413 15 O s 130 -3.776616 5 C s 133 3.363258 5 C pz 99 2.949801 4 C py 426 -2.773827 16 N s 225 -2.703839 9 C py Vector 401 Occ=0.000000D+00 E= 3.941310D+00 MO Center= -6.1D-01, 3.7D-01, -8.8D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 2.621027 8 C px 223 -2.514900 9 C s 430 -2.053989 16 N s 43 1.972663 2 N s 200 1.940452 8 C py 201 -1.892015 8 C pz 426 1.747695 16 N s 224 1.708168 9 C px 98 -1.672174 4 C px 104 1.678215 4 C pz Vector 402 Occ=0.000000D+00 E= 3.971928D+00 MO Center= 2.0D-01, 1.6D+00, 4.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.711099 10 C px 194 1.476452 8 C s 112 1.439626 4 C dxy 287 -1.418806 11 C py 122 1.322028 5 C s 267 1.312599 10 C dxy 296 1.306083 11 C dxy 314 -1.307701 12 N s 98 1.158085 4 C px 128 -1.077593 5 C py Vector 403 Occ=0.000000D+00 E= 3.986676D+00 MO Center= -5.2D-02, -1.1D-01, -1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.115950 5 C s 97 -9.609207 4 C s 194 -9.536223 8 C s 252 -9.562568 10 C s 223 8.956335 9 C s 281 6.950949 11 C s 225 -6.830659 9 C py 169 -6.507013 7 C s 397 4.774600 15 O s 253 4.569945 10 C px Vector 404 Occ=0.000000D+00 E= 3.994716D+00 MO Center= 4.4D-01, 2.4D-01, 2.0D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.166883 9 C s 194 -4.118141 8 C s 252 -2.643535 10 C s 126 2.612894 5 C s 112 -2.532535 4 C dxy 97 -2.474172 4 C s 195 -2.327147 8 C px 283 2.317920 11 C py 267 -2.120440 10 C dxy 99 -1.820662 4 C py Vector 405 Occ=0.000000D+00 E= 4.000557D+00 MO Center= -3.9D-01, 2.2D-02, -4.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.325832 4 C s 126 -4.383696 5 C s 169 2.334933 7 C s 122 2.301268 5 C s 145 2.139975 5 C dzz 269 -2.145230 10 C dyy 238 -2.076854 9 C dxy 194 1.951697 8 C s 546 -1.646422 23 H s 131 1.588742 5 C px Vector 406 Occ=0.000000D+00 E= 4.015211D+00 MO Center= -1.1D+00, -5.9D-02, -2.3D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.825074 11 C s 132 3.374944 5 C py 426 2.299872 16 N s 195 2.246266 8 C px 98 -2.043449 4 C px 430 -2.037073 16 N s 39 -2.011378 2 N s 128 1.951682 5 C py 97 -1.764707 4 C s 43 1.606184 2 N s Vector 407 Occ=0.000000D+00 E= 4.030463D+00 MO Center= -3.3D-01, 2.6D-01, -4.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.468792 8 C s 126 -5.555091 5 C s 223 -5.536008 9 C s 252 4.549138 10 C s 128 -3.193007 5 C py 296 2.500026 11 C dxy 254 2.440579 10 C py 144 -2.324769 5 C dyz 112 2.303911 4 C dxy 269 -2.063370 10 C dyy Vector 408 Occ=0.000000D+00 E= 4.079268D+00 MO Center= -4.4D-01, -1.9D-01, -6.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.358443 7 C s 194 -2.970981 8 C s 238 -2.770690 9 C dxy 147 -2.563076 6 H s 269 -2.394268 10 C dyy 169 -2.299889 7 C s 397 1.995370 15 O s 142 -1.971991 5 C dxz 209 -1.840308 8 C dxy 99 -1.792856 4 C py Vector 409 Occ=0.000000D+00 E= 4.084774D+00 MO Center= -3.0D-01, -4.4D-02, -3.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.133218 11 C s 238 3.054170 9 C dxy 296 3.059248 11 C dxy 112 3.011895 4 C dxy 252 -2.923893 10 C s 196 2.841203 8 C py 97 -2.717802 4 C s 427 -2.341895 16 N px 10 -2.311010 1 O s 40 2.120137 2 N px Vector 410 Occ=0.000000D+00 E= 4.113362D+00 MO Center= 6.5D-01, -1.2D+00, 9.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.264895 7 C s 169 2.488243 7 C s 281 2.234946 11 C s 194 -2.214217 8 C s 254 1.904022 10 C py 130 -1.800146 5 C s 97 -1.557130 4 C s 267 1.464434 10 C dxy 126 1.423825 5 C s 133 1.386347 5 C pz Vector 411 Occ=0.000000D+00 E= 4.140216D+00 MO Center= 3.3D-01, -2.1D-01, 5.5D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.934691 10 C s 238 -2.805232 9 C dxy 169 -2.357753 7 C s 281 -2.075307 11 C s 241 -1.946674 9 C dyz 397 1.847309 15 O s 254 -1.830530 10 C py 93 1.670381 4 C s 111 1.666958 4 C dxx 194 1.574340 8 C s Vector 412 Occ=0.000000D+00 E= 4.159473D+00 MO Center= -9.5D-01, -6.4D-02, -1.2D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.189910 11 C s 97 -4.414444 4 C s 223 -3.496153 9 C s 128 2.317073 5 C py 98 -2.213361 4 C px 194 2.127093 8 C s 277 -1.986057 11 C s 535 1.950898 22 H s 144 1.896448 5 C dyz 169 -1.811249 7 C s Vector 413 Occ=0.000000D+00 E= 4.170896D+00 MO Center= -4.8D-01, -3.2D-01, -8.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.209815 11 C s 254 3.047053 10 C py 296 2.658324 11 C dxy 535 2.634287 22 H s 169 -2.249873 7 C s 223 -2.094079 9 C s 194 -2.080337 8 C s 224 -1.905424 9 C px 298 -1.680808 11 C dyy 299 1.655511 11 C dyz Vector 414 Occ=0.000000D+00 E= 4.211530D+00 MO Center= -3.3D-01, 4.1D-03, -5.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.637480 5 C s 223 -6.723320 9 C s 195 4.784745 8 C px 224 4.387901 9 C px 194 4.344800 8 C s 277 -3.588538 11 C s 269 3.552303 10 C dyy 93 3.341575 4 C s 98 3.170295 4 C px 295 -3.152758 11 C dxx Vector 415 Occ=0.000000D+00 E= 4.244861D+00 MO Center= -3.9D-01, -2.4D-01, -8.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 4.032183 22 H s 223 3.842272 9 C s 281 3.520842 11 C s 194 -3.308096 8 C s 298 -3.322719 11 C dyy 277 -3.149806 11 C s 252 -3.014378 10 C s 296 2.596708 11 C dxy 219 -2.183615 9 C s 114 1.995696 4 C dyy Vector 416 Occ=0.000000D+00 E= 4.246272D+00 MO Center= -2.3D-01, 4.7D-02, -8.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.750033 11 C s 252 -7.221712 10 C s 223 6.969837 9 C s 126 -4.955500 5 C s 97 -3.693756 4 C s 277 -3.664257 11 C s 269 2.975162 10 C dyy 98 -2.697168 4 C px 282 -2.592008 11 C px 295 -2.479397 11 C dxx Vector 417 Occ=0.000000D+00 E= 4.276391D+00 MO Center= -2.6D-01, -1.4D-01, -1.1D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.632171 11 C s 426 -1.861122 16 N s 223 -1.588151 9 C s 252 -1.584330 10 C s 266 1.566750 10 C dxx 208 -1.379260 8 C dxx 126 1.318685 5 C s 167 -1.321934 7 C py 298 -1.279283 11 C dyy 128 1.253542 5 C py Vector 418 Occ=0.000000D+00 E= 4.289905D+00 MO Center= -1.2D+00, -1.3D-01, -1.9D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.576152 5 C s 252 -3.160232 10 C s 97 -3.124004 4 C s 430 2.703697 16 N s 165 2.644952 7 C s 169 2.183407 7 C s 196 2.043228 8 C py 296 -2.013049 11 C dxy 130 -1.770651 5 C s 166 1.771734 7 C px Vector 419 Occ=0.000000D+00 E= 4.296741D+00 MO Center= -5.5D-01, 2.3D-02, -1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 3.798311 22 H s 298 -2.987482 11 C dyy 252 2.910363 10 C s 169 2.842789 7 C s 209 2.774527 8 C dxy 127 -2.575905 5 C px 296 2.519200 11 C dxy 128 -2.468492 5 C py 190 2.227044 8 C s 97 2.169595 4 C s Vector 420 Occ=0.000000D+00 E= 4.307720D+00 MO Center= -3.4D-01, -2.0D-02, -1.0D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.004041 10 C s 194 -2.919550 8 C s 535 1.901493 22 H s 209 -1.885805 8 C dxy 296 1.603479 11 C dxy 248 -1.575890 10 C s 169 1.460973 7 C s 112 1.452582 4 C dxy 97 1.402753 4 C s 126 -1.396480 5 C s Vector 421 Occ=0.000000D+00 E= 4.343550D+00 MO Center= -2.1D-01, -2.3D-01, -2.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -5.831773 11 C s 97 5.536681 4 C s 223 3.832854 9 C s 194 -2.421271 8 C s 252 -2.229687 10 C s 426 2.121706 16 N s 248 1.855703 10 C s 282 1.855609 11 C px 98 1.836805 4 C px 401 -1.842762 15 O s Vector 422 Occ=0.000000D+00 E= 4.359855D+00 MO Center= -6.6D-01, 4.6D-02, -4.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 10.792976 10 C s 223 -7.911132 9 C s 194 7.871292 8 C s 126 -7.626273 5 C s 281 -7.473509 11 C s 97 6.468497 4 C s 99 3.589506 4 C py 196 -3.505919 8 C py 225 3.507629 9 C py 127 -3.334248 5 C px Vector 423 Occ=0.000000D+00 E= 4.383266D+00 MO Center= 3.8D-01, 1.2D+00, 2.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 4.455783 23 H s 401 -3.319730 15 O s 224 2.946748 9 C px 254 -2.937440 10 C py 459 -2.239853 17 O s 238 1.837623 9 C dxy 397 -1.845919 15 O s 282 -1.767609 11 C px 252 -1.717497 10 C s 223 1.544738 9 C s Vector 424 Occ=0.000000D+00 E= 4.397895D+00 MO Center= -2.8D-01, 1.6D-01, 4.5D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 2.986157 10 C s 194 -2.462162 8 C s 128 2.383934 5 C py 266 1.509609 10 C dxx 316 1.394088 12 N py 240 -1.378680 9 C dyy 169 1.323075 7 C s 14 -1.304706 1 O s 238 -1.273303 9 C dxy 455 1.251202 17 O s Vector 425 Occ=0.000000D+00 E= 4.432858D+00 MO Center= -6.9D-01, 2.2D-01, -1.1D+00, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.456463 5 C s 97 7.903155 4 C s 281 -4.036091 11 C s 99 3.591565 4 C py 165 -3.582813 7 C s 127 -3.383039 5 C px 194 3.389637 8 C s 252 3.112963 10 C s 169 -2.901996 7 C s 546 2.823267 23 H s Vector 426 Occ=0.000000D+00 E= 4.449264D+00 MO Center= -1.0D-01, 9.1D-01, -1.7D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.389777 9 C s 252 -4.172199 10 C s 281 3.717163 11 C s 194 -2.942113 8 C s 269 -2.837903 10 C dyy 129 2.605242 5 C pz 97 -2.515134 4 C s 237 2.191053 9 C dxx 225 -1.987471 9 C py 296 1.974702 11 C dxy Vector 427 Occ=0.000000D+00 E= 4.460214D+00 MO Center= -1.1D+00, 4.3D-01, -4.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.134692 8 C s 128 -5.493149 5 C py 223 -5.260309 9 C s 97 -4.509337 4 C s 196 -3.508745 8 C py 225 3.029036 9 C py 99 -2.639779 4 C py 488 2.302138 18 O s 238 -2.286580 9 C dxy 397 -2.216549 15 O s Vector 428 Occ=0.000000D+00 E= 4.525486D+00 MO Center= -1.2D+00, 2.9D-01, -3.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.318940 5 C s 97 -7.014306 4 C s 194 -6.178033 8 C s 252 -5.179893 10 C s 196 4.968745 8 C py 129 4.348780 5 C pz 223 4.259131 9 C s 122 -3.644924 5 C s 127 3.655940 5 C px 99 -3.520739 4 C py Vector 429 Occ=0.000000D+00 E= 4.562260D+00 MO Center= -5.7D-01, 5.0D-02, -1.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.394582 8 C s 224 4.095314 9 C px 254 -3.547656 10 C py 223 -3.303766 9 C s 128 3.129155 5 C py 126 -3.042308 5 C s 98 -3.020400 4 C px 238 -2.969646 9 C dxy 195 2.634622 8 C px 283 -2.511459 11 C py Vector 430 Occ=0.000000D+00 E= 4.584737D+00 MO Center= 1.2D+00, -4.9D-01, 4.2D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.068825 5 C s 225 -3.873397 9 C py 196 3.170636 8 C py 281 -3.092494 11 C s 254 -2.875970 10 C py 224 2.753343 9 C px 267 2.755572 10 C dxy 316 -2.688504 12 N py 343 2.150276 13 O s 372 -2.123091 14 O s Vector 431 Occ=0.000000D+00 E= 4.613942D+00 MO Center= 1.0D-02, -1.3D-01, -7.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.977748 4 C s 252 -3.932682 10 C s 254 3.038664 10 C py 282 2.814028 11 C px 238 2.708661 9 C dxy 126 2.635926 5 C s 283 2.525505 11 C py 269 2.368816 10 C dyy 98 2.325128 4 C px 224 -2.206318 9 C px Vector 432 Occ=0.000000D+00 E= 4.650072D+00 MO Center= 2.2D-01, -6.5D-01, 9.6D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 5.055333 11 C px 254 4.894649 10 C py 223 -3.859130 9 C s 97 3.400557 4 C s 112 3.160928 4 C dxy 98 2.995486 4 C px 283 2.871566 11 C py 238 -2.717763 9 C dxy 99 -2.633996 4 C py 397 2.446026 15 O s Vector 433 Occ=0.000000D+00 E= 4.713909D+00 MO Center= -2.2D-01, -6.6D-02, -2.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.607116 5 C s 281 7.516061 11 C s 194 -5.498673 8 C s 296 -5.026042 11 C dxy 252 -4.929830 10 C s 97 -4.440998 4 C s 209 3.215429 8 C dxy 122 -3.051706 5 C s 397 3.029220 15 O s 269 2.989778 10 C dyy Vector 434 Occ=0.000000D+00 E= 4.815592D+00 MO Center= -1.1D+00, -5.9D-01, -1.1D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.740908 5 C s 97 -3.232368 4 C s 194 -3.246956 8 C s 223 2.494549 9 C s 122 -2.393174 5 C s 169 2.308096 7 C s 238 2.307611 9 C dxy 281 2.224071 11 C s 209 2.201325 8 C dxy 269 2.079986 10 C dyy Vector 435 Occ=0.000000D+00 E= 4.841938D+00 MO Center= 8.0D-01, -1.4D-01, 1.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.894036 5 C s 535 3.882655 22 H s 298 -2.943371 11 C dyy 266 2.849058 10 C dxx 248 2.629313 10 C s 430 2.320060 16 N s 277 -2.262049 11 C s 281 -2.217717 11 C s 296 2.157858 11 C dxy 122 -2.100100 5 C s Vector 436 Occ=0.000000D+00 E= 4.880936D+00 MO Center= -1.2D+00, 1.4D-01, -2.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.087900 16 N s 126 -2.088285 5 C s 39 -2.020458 2 N s 114 1.876324 4 C dyy 296 1.870119 11 C dxy 535 1.824295 22 H s 211 -1.774214 8 C dyy 112 1.751256 4 C dxy 97 1.716794 4 C s 190 -1.652081 8 C s Vector 437 Occ=0.000000D+00 E= 4.930924D+00 MO Center= 7.2D-01, -1.5D-01, 1.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.214048 12 N s 426 -3.383294 16 N s 39 -2.103526 2 N s 112 1.764688 4 C dxy 269 -1.735833 10 C dyy 97 1.693855 4 C s 281 -1.675075 11 C s 196 1.660171 8 C py 296 1.656921 11 C dxy 194 1.608238 8 C s Vector 438 Occ=0.000000D+00 E= 4.972978D+00 MO Center= 1.3D+00, -6.1D-02, 5.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.107718 4 C s 195 1.668967 8 C px 223 -1.638831 9 C s 310 1.494081 12 N s 322 1.452865 12 N dyz 328 -1.429275 12 N dyz 224 1.388846 9 C px 281 -1.356834 11 C s 253 -1.349640 10 C px 426 1.240501 16 N s Vector 439 Occ=0.000000D+00 E= 4.985184D+00 MO Center= 4.1D-01, -9.0D-01, 1.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.284098 5 C s 281 -1.770668 11 C s 194 -1.171893 8 C s 254 -1.090020 10 C py 320 1.018696 12 N dxz 223 0.953788 9 C s 49 -0.917081 2 N dxz 55 0.892624 2 N dxz 326 -0.872217 12 N dxz 98 0.863908 4 C px Vector 440 Occ=0.000000D+00 E= 4.998339D+00 MO Center= 1.1D+00, -9.5D-01, 3.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -2.129982 11 C s 169 2.066825 7 C s 223 1.425482 9 C s 130 -1.261668 5 C s 254 -1.221116 10 C py 320 1.168827 12 N dxz 326 -1.107645 12 N dxz 224 1.086324 9 C px 43 0.847777 2 N s 133 0.814517 5 C pz Vector 441 Occ=0.000000D+00 E= 5.015251D+00 MO Center= -3.2D-01, 1.1D+00, 1.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.592464 5 C s 310 1.598474 12 N s 281 -1.435688 11 C s 223 -1.296134 9 C s 98 1.198751 4 C px 39 1.135002 2 N s 194 1.137449 8 C s 196 1.101270 8 C py 436 -1.105617 16 N dxz 442 1.050432 16 N dxz Vector 442 Occ=0.000000D+00 E= 5.018857D+00 MO Center= -8.4D-01, -1.9D+00, -3.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.595784 2 N dyz 57 -1.463562 2 N dyz 223 -1.337196 9 C s 97 -1.207403 4 C s 126 1.084795 5 C s 113 -0.943436 4 C dxz 254 0.887412 10 C py 525 -0.888579 21 H s 99 -0.848499 4 C py 54 0.778963 2 N dxy Vector 443 Occ=0.000000D+00 E= 5.038299D+00 MO Center= -1.4D+00, 1.6D+00, -1.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 438 1.480616 16 N dyz 194 1.384504 8 C s 444 -1.369083 16 N dyz 128 1.166840 5 C py 43 -0.801353 2 N s 132 -0.777338 5 C py 210 0.765351 8 C dxz 441 0.760722 16 N dxy 208 -0.712418 8 C dxx 144 0.708470 5 C dyz Vector 444 Occ=0.000000D+00 E= 5.126098D+00 MO Center= 4.1D-01, -9.2D-01, 1.8D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.756606 4 C dxy 296 2.600880 11 C dxy 281 -2.475597 11 C s 126 -2.260474 5 C s 39 2.237310 2 N s 430 2.160174 16 N s 343 1.724239 13 O s 535 1.576445 22 H s 122 1.464681 5 C s 287 1.453979 11 C py Vector 445 Occ=0.000000D+00 E= 5.135316D+00 MO Center= -6.4D-01, 1.7D+00, 3.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.712122 5 C s 281 1.611563 11 C s 296 -1.479482 11 C dxy 112 -1.453146 4 C dxy 454 -1.228461 17 O pz 39 -1.219546 2 N s 14 1.040118 1 O s 287 -1.001585 11 C py 450 0.978414 17 O pz 43 -0.891305 2 N s Vector 446 Occ=0.000000D+00 E= 5.142989D+00 MO Center= 1.2D+00, -1.1D+00, 5.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.334033 5 C s 133 1.018942 5 C pz 194 1.000457 8 C s 372 0.948421 14 O s 316 0.895784 12 N py 223 -0.828701 9 C s 228 -0.824056 9 C px 367 -0.818065 14 O pz 9 0.761625 1 O pz 343 -0.733310 13 O s Vector 447 Occ=0.000000D+00 E= 5.149441D+00 MO Center= 1.1D+00, -8.6D-01, 3.7D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 1.382234 17 O s 39 1.282085 2 N s 257 1.242353 10 C px 267 -1.118240 10 C dxy 426 -1.113722 16 N s 250 1.091574 10 C py 126 1.070430 5 C s 430 -1.021561 16 N s 97 -0.968738 4 C s 98 0.967089 4 C px Vector 448 Occ=0.000000D+00 E= 5.155336D+00 MO Center= 2.0D+00, -9.3D-01, 7.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.728152 9 C s 426 -1.280462 16 N s 39 1.231491 2 N s 43 1.064143 2 N s 367 1.043202 14 O pz 250 1.029066 10 C py 194 1.011011 8 C s 238 0.985736 9 C dxy 267 -0.988903 10 C dxy 254 -0.946611 10 C py Vector 449 Occ=0.000000D+00 E= 5.161105D+00 MO Center= -1.7D+00, -6.4D-01, -7.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.333774 5 C py 14 -1.173124 1 O s 44 1.152476 2 N px 103 1.153815 4 C py 67 1.011718 3 O pz 104 0.977637 4 C pz 72 0.972275 3 O s 43 0.961399 2 N s 98 -0.941280 4 C px 431 -0.934918 16 N px Vector 450 Occ=0.000000D+00 E= 5.165904D+00 MO Center= 1.2D+00, 4.4D-01, 4.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.750353 2 N s 296 2.592079 11 C dxy 112 2.227091 4 C dxy 314 2.020498 12 N s 343 -1.710485 13 O s 97 -1.525436 4 C s 250 1.390136 10 C py 169 1.359979 7 C s 128 -1.311489 5 C py 267 -1.278614 10 C dxy Vector 451 Occ=0.000000D+00 E= 5.174972D+00 MO Center= -1.9D+00, 3.6D-01, -7.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.159968 9 C s 483 0.938337 18 O pz 316 -0.930207 12 N py 147 0.912958 6 H s 343 0.900218 13 O s 169 0.888830 7 C s 126 0.795591 5 C s 127 0.773260 5 C px 479 -0.744280 18 O pz 238 0.727187 9 C dxy Vector 452 Occ=0.000000D+00 E= 5.179717D+00 MO Center= 8.1D-01, 6.2D-01, 4.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.958733 16 N s 223 -2.727470 9 C s 126 -2.518594 5 C s 238 -2.371376 9 C dxy 252 2.301076 10 C s 195 1.975299 8 C px 169 1.900001 7 C s 267 1.760905 10 C dxy 250 -1.750964 10 C py 254 -1.655475 10 C py Vector 453 Occ=0.000000D+00 E= 5.188399D+00 MO Center= -6.1D-01, -1.4D-01, -2.9D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 -1.936969 11 C dxy 238 1.825947 9 C dxy 169 -1.663811 7 C s 130 1.649755 5 C s 223 1.586722 9 C s 343 1.564552 13 O s 209 1.454161 8 C dxy 165 1.421752 7 C s 269 1.425473 10 C dyy 316 -1.423970 12 N py Vector 454 Occ=0.000000D+00 E= 5.204591D+00 MO Center= -8.8D-01, -8.2D-01, -4.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.672659 5 C s 72 2.928332 3 O s 44 2.411741 2 N px 43 -2.215823 2 N s 122 -1.493876 5 C s 102 -1.417283 4 C px 431 1.400958 16 N px 228 1.328537 9 C px 54 1.311333 2 N dxy 194 -1.275732 8 C s Vector 455 Occ=0.000000D+00 E= 5.215629D+00 MO Center= -8.3D-01, 9.1D-01, -6.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.767263 16 N s 169 3.143326 7 C s 126 -2.630789 5 C s 488 -2.642335 18 O s 199 2.486473 8 C px 130 -2.150400 5 C s 343 1.933568 13 O s 287 -1.901765 11 C py 316 -1.796070 12 N py 257 1.778140 10 C px Vector 456 Occ=0.000000D+00 E= 5.228049D+00 MO Center= -4.6D-01, -9.2D-01, -1.1D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.509971 2 N s 169 3.368483 7 C s 102 2.294828 4 C px 130 -2.003287 5 C s 39 -1.815319 2 N s 343 1.734188 13 O s 133 1.650642 5 C pz 72 -1.625696 3 O s 316 -1.630632 12 N py 535 1.629378 22 H s Vector 457 Occ=0.000000D+00 E= 5.233316D+00 MO Center= 3.4D-02, -6.1D-01, -1.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.542919 3 O s 44 3.316220 2 N px 14 -3.184107 1 O s 132 -3.094684 5 C py 343 -2.874566 13 O s 286 2.509064 11 C px 488 -2.460069 18 O s 316 2.421292 12 N py 45 -2.172148 2 N py 102 -1.942757 4 C px Vector 458 Occ=0.000000D+00 E= 5.257733D+00 MO Center= 1.4D+00, -5.5D-01, 6.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -4.089001 14 O s 430 -3.810447 16 N s 14 3.739475 1 O s 314 3.501537 12 N s 316 -3.227932 12 N py 43 -2.997950 2 N s 459 2.863078 17 O s 286 -2.650182 11 C px 44 -2.458231 2 N px 200 2.236222 8 C py Vector 459 Occ=0.000000D+00 E= 5.271267D+00 MO Center= 2.1D-01, 1.2D+00, 1.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.494865 8 C s 459 2.982539 17 O s 430 -2.904192 16 N s 314 -2.540037 12 N s 224 2.399668 9 C px 126 -2.320581 5 C s 372 1.995490 14 O s 195 1.809152 8 C px 43 1.745283 2 N s 254 -1.621203 10 C py Vector 460 Occ=0.000000D+00 E= 5.281361D+00 MO Center= -1.7D+00, 1.4D+00, -7.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 4.648135 18 O s 430 -3.729532 16 N s 431 3.535655 16 N px 132 2.508181 5 C py 43 2.428416 2 N s 72 -2.074885 3 O s 459 -2.023533 17 O s 199 -1.893613 8 C px 228 1.824247 9 C px 433 1.622915 16 N pz Vector 461 Occ=0.000000D+00 E= 5.295076D+00 MO Center= -1.3D+00, -1.2D+00, -8.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.137476 2 N s 72 -3.508359 3 O s 126 3.219078 5 C s 223 -2.708002 9 C s 44 -2.229525 2 N px 102 2.057203 4 C px 296 1.876326 11 C dxy 426 1.837568 16 N s 310 1.780650 12 N s 195 1.749498 8 C px Vector 462 Occ=0.000000D+00 E= 5.373617D+00 MO Center= 4.4D-01, -6.6D-01, 1.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.249634 5 C s 310 -5.869160 12 N s 39 -5.358542 2 N s 281 3.951089 11 C s 426 -3.492814 16 N s 223 3.387460 9 C s 122 -3.198814 5 C s 269 2.822181 10 C dyy 277 -2.608490 11 C s 248 2.269029 10 C s Vector 463 Occ=0.000000D+00 E= 5.519763D+00 MO Center= -5.1D-01, -8.8D-01, -1.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 9.192444 2 N s 426 -6.783647 16 N s 223 5.898894 9 C s 310 -4.982276 12 N s 225 -3.881658 9 C py 99 3.821423 4 C py 196 3.416688 8 C py 253 2.980471 10 C px 254 -2.676114 10 C py 43 -2.538208 2 N s Vector 464 Occ=0.000000D+00 E= 5.533889D+00 MO Center= 2.3D-01, 9.6D-01, 3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 9.333984 16 N s 310 -7.770733 12 N s 281 3.980354 11 C s 253 3.902925 10 C px 194 -3.418546 8 C s 196 -2.991751 8 C py 224 -2.574731 9 C px 97 -2.241940 4 C s 248 2.178938 10 C s 422 -2.171602 16 N s Vector 465 Occ=0.000000D+00 E= 5.585381D+00 MO Center= 6.6D-01, -3.5D-01, 3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.059436 7 C s 252 2.659851 10 C s 253 -2.625414 10 C px 126 -2.303019 5 C s 281 -2.276168 11 C s 97 2.091420 4 C s 223 -1.957500 9 C s 311 -1.965857 12 N px 194 1.902477 8 C s 225 1.906003 9 C py Vector 466 Occ=0.000000D+00 E= 5.594687D+00 MO Center= 3.9D-01, -7.9D-02, 2.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 2.540873 12 N dxy 267 2.491224 10 C dxy 223 -1.867986 9 C s 112 -1.613554 4 C dxy 310 1.483938 12 N s 128 1.474177 5 C py 54 -1.313283 2 N dxy 253 -1.251808 10 C px 440 1.113261 16 N dxx 126 1.105941 5 C s Vector 467 Occ=0.000000D+00 E= 5.652692D+00 MO Center= -1.2D+00, 1.3D+00, -5.8D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 2.894688 16 N dxy 430 -2.660953 16 N s 196 2.529576 8 C py 281 -2.418935 11 C s 428 2.385961 16 N py 195 -2.183297 8 C px 209 -2.067156 8 C dxy 54 1.694029 2 N dxy 427 -1.677737 16 N px 223 1.544005 9 C s Vector 468 Occ=0.000000D+00 E= 5.662979D+00 MO Center= 6.5D-01, -1.6D+00, 2.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.788536 9 C s 253 2.513458 10 C px 112 -2.062208 4 C dxy 54 1.997453 2 N dxy 311 1.929775 12 N px 99 1.890685 4 C py 41 1.851993 2 N py 252 -1.699369 10 C s 278 1.348675 11 C px 249 1.326084 10 C px Vector 469 Occ=0.000000D+00 E= 5.776545D+00 MO Center= 3.3D-01, 1.2D+00, 3.7D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.932112 5 C s 267 4.337428 10 C dxy 325 3.365248 12 N dxy 209 3.184810 8 C dxy 225 -2.688237 9 C py 238 2.522132 9 C dxy 97 -2.442717 4 C s 212 2.077316 8 C dyz 443 1.985001 16 N dyy 196 1.912680 8 C py Vector 470 Occ=0.000000D+00 E= 5.797514D+00 MO Center= -4.7D-01, -1.3D+00, -1.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.093416 5 C s 112 -4.384615 4 C dxy 296 -3.570587 11 C dxy 194 -3.165213 8 C s 122 -3.034263 5 C s 267 -2.719860 10 C dxy 325 -2.114323 12 N dxy 277 2.047506 11 C s 115 -2.021570 4 C dyz 54 -1.991849 2 N dxy Vector 471 Occ=0.000000D+00 E= 5.988919D+00 MO Center= 8.4D-01, 2.2D+00, 7.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 4.112315 9 C py 252 4.050086 10 C s 196 -3.474454 8 C py 426 2.582796 16 N s 223 -2.302463 9 C s 401 -2.267865 15 O s 126 -2.204957 5 C s 546 2.063259 23 H s 253 -2.004355 10 C px 254 2.002284 10 C py Vector 472 Occ=0.000000D+00 E= 6.234289D+00 MO Center= -1.6D-01, 2.2D+00, 4.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.438690 8 C s 252 1.939768 10 C s 223 -1.928065 9 C s 224 1.853097 9 C px 238 -1.838756 9 C dxy 426 1.681083 16 N s 195 1.523938 8 C px 196 -1.467890 8 C py 221 -1.388201 9 C py 395 -1.360512 15 O py Vector 473 Occ=0.000000D+00 E= 6.337009D+00 MO Center= -2.5D-01, 2.0D+00, 3.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 2.840595 8 C dxy 238 2.350847 9 C dxy 252 -2.283454 10 C s 430 -1.846432 16 N s 281 1.628818 11 C s 223 1.593728 9 C s 441 -1.583603 16 N dxy 210 1.548351 8 C dxz 424 -1.428047 16 N py 237 -1.382728 9 C dxx Vector 474 Occ=0.000000D+00 E= 6.376075D+00 MO Center= 7.9D-02, -1.5D+00, 5.0D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 269 2.264334 10 C dyy 238 2.208230 9 C dxy 112 -2.058600 4 C dxy 223 2.050224 9 C s 194 -2.034497 8 C s 39 2.012187 2 N s 126 1.998528 5 C s 277 -1.741195 11 C s 122 -1.644273 5 C s 295 -1.547663 11 C dxx Vector 475 Occ=0.000000D+00 E= 6.395081D+00 MO Center= 1.6D+00, -1.1D+00, 5.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 269 2.041682 10 C dyy 327 -1.861249 12 N dyy 126 1.721010 5 C s 97 -1.464048 4 C s 43 1.432671 2 N s 310 1.417788 12 N s 307 -1.303343 12 N px 314 -1.301496 12 N s 366 1.171121 14 O py 238 1.155283 9 C dxy Vector 476 Occ=0.000000D+00 E= 6.480628D+00 MO Center= -1.8D+00, 1.9D+00, -1.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.868891 16 N px 481 1.761177 18 O px 488 1.467198 18 O s 440 -1.389559 16 N dxx 498 1.347586 18 O dxx 459 -1.133986 17 O s 223 1.057428 9 C s 500 0.979370 18 O dxz 196 -0.973317 8 C py 427 0.933731 16 N px Vector 477 Occ=0.000000D+00 E= 6.509344D+00 MO Center= 1.2D-01, -1.5D+00, 6.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.460232 2 N px 98 -1.338605 4 C px 308 1.336821 12 N py 325 1.247384 12 N dxy 254 -1.089561 10 C py 14 -1.070287 1 O s 40 1.054962 2 N px 282 -1.013802 11 C px 8 -0.998420 1 O py 65 0.993119 3 O px Vector 478 Occ=0.000000D+00 E= 6.523863D+00 MO Center= 1.6D+00, -1.2D+00, 5.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 1.917722 12 N py 325 1.851794 12 N dxy 281 -1.717445 11 C s 254 -1.612626 10 C py 126 1.509400 5 C s 98 1.203980 4 C px 312 1.188817 12 N py 337 1.159920 13 O py 36 -1.144838 2 N px 343 -1.117368 13 O s Vector 479 Occ=0.000000D+00 E= 6.859005D+00 MO Center= -6.8D-01, -3.5D+00, -2.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.178996 1 O dxz 22 0.823460 1 O dyz 223 0.641512 9 C s 26 -0.575918 1 O dxz 18 -0.545237 1 O dxx 80 -0.513565 3 O dyz 23 0.505354 1 O dzz 126 0.502252 5 C s 97 -0.457204 4 C s 426 -0.422848 16 N s Vector 480 Occ=0.000000D+00 E= 6.864590D+00 MO Center= 3.2D+00, -8.1D-01, 1.2D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 1.151008 14 O dxz 380 0.948346 14 O dyz 310 0.873589 12 N s 314 0.698614 12 N s 351 0.680222 13 O dyz 384 -0.571031 14 O dxz 97 0.558228 4 C s 253 -0.485485 10 C px 252 -0.470230 10 C s 376 -0.470261 14 O dxx Vector 481 Occ=0.000000D+00 E= 6.874527D+00 MO Center= -5.8D-01, 2.9D+00, 4.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.181035 17 O dxz 169 -0.748951 7 C s 126 0.730508 5 C s 407 0.700503 15 O dxz 471 -0.589898 17 O dxz 467 -0.577307 17 O dyz 281 0.515569 11 C s 409 -0.515338 15 O dyz 463 -0.445373 17 O dxx 133 -0.411699 5 C pz Vector 482 Occ=0.000000D+00 E= 6.894074D+00 MO Center= -1.6D+00, -1.7D+00, -5.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.390489 3 O dyz 128 0.753601 5 C py 86 -0.715783 3 O dyz 194 -0.707693 8 C s 98 -0.586164 4 C px 22 0.555146 1 O dyz 77 -0.519257 3 O dxy 496 0.488511 18 O dyz 43 -0.394275 2 N s 254 -0.395762 10 C py Vector 483 Occ=0.000000D+00 E= 6.899494D+00 MO Center= 2.6D+00, 7.7D-02, 8.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.908497 11 C s 349 1.242710 13 O dxz 546 -0.905217 23 H s 169 0.849578 7 C s 253 0.724085 10 C px 401 0.726015 15 O s 351 -0.718268 13 O dyz 252 -0.690918 10 C s 378 0.663362 14 O dxz 310 -0.637197 12 N s Vector 484 Occ=0.000000D+00 E= 6.902515D+00 MO Center= -2.1D+00, 1.5D+00, -3.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.204455 7 C s 496 -1.190940 18 O dyz 223 1.084676 9 C s 252 -0.910922 10 C s 97 -0.720238 4 C s 130 -0.699402 5 C s 131 0.699887 5 C px 148 0.692569 6 H s 80 0.626931 3 O dyz 502 0.614520 18 O dyz Vector 485 Occ=0.000000D+00 E= 6.962809D+00 MO Center= 2.4D+00, -3.2D-01, 7.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 2.272327 12 N s 126 -1.996564 5 C s 252 -1.359836 10 C s 43 1.318137 2 N s 257 -0.952589 10 C px 535 -0.902324 22 H s 296 -0.811704 11 C dxy 165 0.742307 7 C s 169 0.741556 7 C s 253 -0.744341 10 C px Vector 486 Occ=0.000000D+00 E= 6.970911D+00 MO Center= 2.5D-01, -2.7D+00, 1.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.344296 2 N s 281 2.214497 11 C s 253 1.613415 10 C px 194 -1.323329 8 C s 252 -1.290992 10 C s 97 -1.239216 4 C s 310 -0.979552 12 N s 126 -0.968108 5 C s 254 0.945838 10 C py 314 -0.947685 12 N s Vector 487 Occ=0.000000D+00 E= 6.997486D+00 MO Center= 2.4D+00, -6.8D-01, 8.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.956093 11 C s 223 -2.296485 9 C s 97 -1.687285 4 C s 312 -1.525805 12 N py 254 1.494249 10 C py 128 1.463484 5 C py 43 1.306272 2 N s 98 -1.308763 4 C px 195 1.079327 8 C px 339 1.061147 13 O s Vector 488 Occ=0.000000D+00 E= 7.024885D+00 MO Center= -2.0D+00, 1.9D+00, -2.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -2.329634 9 C s 165 2.273483 7 C s 430 2.179024 16 N s 169 1.714303 7 C s 195 1.721326 8 C px 98 1.435049 4 C px 99 -1.392794 4 C py 129 1.298575 5 C pz 199 1.144494 8 C px 426 1.142288 16 N s Vector 489 Occ=0.000000D+00 E= 7.036919D+00 MO Center= -1.3D+00, -1.6D+00, -3.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.865319 11 C s 98 -1.950780 4 C px 196 -1.780070 8 C py 165 -1.766661 7 C s 254 1.675826 10 C py 194 1.511745 8 C s 169 -1.503045 7 C s 129 -1.360628 5 C pz 128 -1.264430 5 C py 41 -1.166335 2 N py Vector 490 Occ=0.000000D+00 E= 7.042208D+00 MO Center= -1.7D+00, 1.9D+00, -1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 2.352609 5 C py 223 1.913323 9 C s 169 -1.570443 7 C s 99 1.479495 4 C py 194 -1.426665 8 C s 430 -1.400337 16 N s 196 1.387780 8 C py 225 -1.340809 9 C py 254 -1.163533 10 C py 496 1.065957 18 O dyz Vector 491 Occ=0.000000D+00 E= 7.053028D+00 MO Center= -1.2D+00, -2.8D+00, -4.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.641817 5 C py 196 1.135946 8 C py 22 -1.011240 1 O dyz 281 -0.965445 11 C s 97 0.879900 4 C s 194 -0.856772 8 C s 254 -0.841261 10 C py 225 -0.709308 9 C py 28 0.679821 1 O dyz 78 0.676421 3 O dxz Vector 492 Occ=0.000000D+00 E= 7.057078D+00 MO Center= 2.8D+00, -5.7D-01, 9.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 380 1.012098 14 O dyz 349 0.839624 13 O dxz 351 0.786236 13 O dyz 386 -0.737695 14 O dyz 328 -0.702810 12 N dyz 378 -0.690542 14 O dxz 281 0.652788 11 C s 355 -0.587437 13 O dxz 357 -0.578998 13 O dyz 252 0.550262 10 C s Vector 493 Occ=0.000000D+00 E= 7.074755D+00 MO Center= -1.3D+00, 2.4D+00, 8.2D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 -0.917714 18 O dxz 467 0.887451 17 O dyz 169 0.611852 7 C s 500 0.605492 18 O dxz 409 -0.601058 15 O dyz 473 -0.584459 17 O dyz 429 -0.479245 16 N pz 497 -0.477039 18 O dzz 165 0.467802 7 C s 197 0.448615 8 C pz Vector 494 Occ=0.000000D+00 E= 7.087218D+00 MO Center= -9.4D-01, -2.5D+00, -3.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -1.033440 7 C s 78 0.996645 3 O dxz 22 0.840176 1 O dyz 281 0.787532 11 C s 223 -0.743323 9 C s 165 -0.690056 7 C s 84 -0.668542 3 O dxz 20 -0.663687 1 O dxz 133 -0.620661 5 C pz 42 0.577682 2 N pz Vector 495 Occ=0.000000D+00 E= 7.101861D+00 MO Center= 8.6D-01, 1.6D+00, 7.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.108925 5 C s 169 1.072706 7 C s 409 1.009253 15 O dyz 281 -0.871516 11 C s 415 -0.729005 15 O dyz 130 -0.710177 5 C s 406 -0.691748 15 O dxy 133 0.686279 5 C pz 410 0.625361 15 O dzz 43 0.605404 2 N s Vector 496 Occ=0.000000D+00 E= 7.103251D+00 MO Center= 2.7D+00, 2.1D-01, 9.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.693220 11 C s 254 2.544335 10 C py 223 -2.044977 9 C s 351 1.104092 13 O dyz 283 1.061431 11 C py 225 1.046940 9 C py 224 -1.030736 9 C px 380 -1.015487 14 O dyz 97 -0.901240 4 C s 312 -0.905088 12 N py Vector 497 Occ=0.000000D+00 E= 7.113090D+00 MO Center= -1.6D-01, 2.4D+00, 4.9D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 1.048884 15 O dxz 465 -0.756240 17 O dxz 413 -0.723577 15 O dxz 223 0.644777 9 C s 494 0.624235 18 O dxz 409 -0.612267 15 O dyz 471 0.480491 17 O dxz 500 -0.480006 18 O dxz 467 0.429473 17 O dyz 442 -0.421110 16 N dxz Vector 498 Occ=0.000000D+00 E= 7.177611D+00 MO Center= 2.1D+00, -8.3D-01, 7.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 312 0.868127 12 N py 128 0.833117 5 C py 97 -0.763623 4 C s 195 0.648922 8 C px 350 -0.648147 13 O dyy 77 -0.602795 3 O dxy 379 0.594255 14 O dyy 98 -0.584584 4 C px 224 0.524046 9 C px 254 -0.522838 10 C py Vector 499 Occ=0.000000D+00 E= 7.188982D+00 MO Center= -2.9D-01, -2.3D+00, -1.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.877312 11 C s 97 -1.501909 4 C s 283 1.237753 11 C py 126 1.208838 5 C s 252 -1.128106 10 C s 77 1.116760 3 O dxy 128 -1.099533 5 C py 196 -1.068299 8 C py 99 -1.056155 4 C py 254 0.927434 10 C py Vector 500 Occ=0.000000D+00 E= 7.205654D+00 MO Center= -1.6D+00, 2.5D+00, 3.0D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.721001 8 C s 493 1.294593 18 O dxy 128 -1.219431 5 C py 464 -1.088821 17 O dxy 499 -0.960659 18 O dxy 281 -0.903351 11 C s 470 0.841034 17 O dxy 455 -0.785929 17 O s 224 0.773543 9 C px 98 0.725409 4 C px Vector 501 Occ=0.000000D+00 E= 7.270907D+00 MO Center= -8.1D-01, 2.6D+00, 3.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.390044 16 N s 455 -2.022416 17 O s 238 1.166466 9 C dxy 195 1.142216 8 C px 223 -0.886044 9 C s 43 0.878017 2 N s 126 0.864311 5 C s 209 0.813254 8 C dxy 314 0.810656 12 N s 474 0.802213 17 O dzz Vector 502 Occ=0.000000D+00 E= 7.315189D+00 MO Center= 9.7D-01, -6.6D-01, 4.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.209293 2 N s 310 2.041408 12 N s 311 -1.597631 12 N px 169 1.579847 7 C s 281 -1.517576 11 C s 43 1.492711 2 N s 41 1.435973 2 N py 99 1.427932 4 C py 253 -1.385270 10 C px 430 1.266172 16 N s Vector 503 Occ=0.000000D+00 E= 7.349619D+00 MO Center= 5.0D-01, -1.8D+00, 1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.454133 2 N s 310 -3.836175 12 N s 97 -3.049350 4 C s 223 2.963767 9 C s 99 2.910309 4 C py 253 2.690637 10 C px 41 1.994718 2 N py 43 1.896574 2 N s 282 -1.903785 11 C px 311 1.823335 12 N px Vector 504 Occ=0.000000D+00 E= 7.357575D+00 MO Center= -6.8D-01, 2.2D+00, 2.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 3.752562 16 N s 426 3.446921 16 N s 194 -2.931253 8 C s 310 -2.547405 12 N s 281 2.499368 11 C s 397 2.497228 15 O s 428 -2.208855 16 N py 195 2.124695 8 C px 253 1.956436 10 C px 196 -1.633135 8 C py Vector 505 Occ=0.000000D+00 E= 7.486741D+00 MO Center= 5.5D-01, 2.0D+00, 6.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.054612 15 O s 426 -4.784327 16 N s 225 -4.669390 9 C py 252 -4.476401 10 C s 196 3.596295 8 C py 398 -2.462983 15 O px 219 -2.420968 9 C s 223 2.338940 9 C s 240 -2.276378 9 C dyy 126 2.182525 5 C s Vector 506 Occ=0.000000D+00 E= 7.513474D+00 MO Center= 6.1D-01, 1.4D+00, 5.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 4.904238 15 O s 223 3.816692 9 C s 225 -3.804609 9 C py 126 3.589452 5 C s 281 3.331363 11 C s 253 3.139680 10 C px 194 -2.910094 8 C s 196 2.699393 8 C py 252 -2.707241 10 C s 219 -2.111460 9 C s Vector 507 Occ=0.000000D+00 E= 7.521371D+00 MO Center= -4.9D-01, -1.8D+00, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.160366 2 N s 68 2.931780 3 O s 368 2.410684 14 O s 281 -2.256989 11 C s 10 2.049037 1 O s 312 1.844807 12 N py 484 -1.657246 18 O s 430 -1.497285 16 N s 339 -1.465443 13 O s 69 1.427734 3 O px Vector 508 Occ=0.000000D+00 E= 7.528391D+00 MO Center= 1.3D+00, -6.6D-01, 5.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 3.317817 14 O s 314 2.297616 12 N s 10 -1.839865 1 O s 43 -1.705973 2 N s 484 -1.648922 18 O s 370 1.564960 14 O py 430 -1.547078 16 N s 311 -1.504649 12 N px 253 -1.434002 10 C px 254 -1.364628 10 C py Vector 509 Occ=0.000000D+00 E= 7.545486D+00 MO Center= 1.4D+00, 4.2D-01, 6.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 3.848453 13 O s 312 -3.471653 12 N py 254 3.284073 10 C py 368 -2.841963 14 O s 455 -2.625583 17 O s 10 2.496269 1 O s 223 -2.260368 9 C s 225 2.229170 9 C py 196 -1.847394 8 C py 397 -1.747714 15 O s Vector 510 Occ=0.000000D+00 E= 7.569634D+00 MO Center= -4.3D-01, -6.8D-01, -2.9D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.926649 9 C s 281 -4.249341 11 C s 68 -3.877443 3 O s 10 3.493426 1 O s 98 3.289081 4 C px 40 -3.105727 2 N px 484 2.746231 18 O s 312 2.710880 12 N py 339 -2.693341 13 O s 195 -2.554253 8 C px Vector 511 Occ=0.000000D+00 E= 7.583488D+00 MO Center= -1.4D+00, 4.4D-01, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.417374 5 C s 223 -4.496218 9 C s 484 -4.228385 18 O s 455 4.183755 17 O s 195 3.836156 8 C px 281 -3.827958 11 C s 98 3.765310 4 C px 427 -3.710551 16 N px 10 3.557073 1 O s 68 -3.221181 3 O s Vector 512 Occ=0.000000D+00 E= 7.669459D+00 MO Center= -3.5D-02, 2.6D+00, 5.9D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -2.943103 16 N s 484 -2.758850 18 O s 194 2.736763 8 C s 427 -2.225308 16 N px 126 2.025962 5 C s 196 1.816564 8 C py 238 1.818844 9 C dxy 223 -1.617935 9 C s 455 1.621951 17 O s 545 -1.533284 23 H s Vector 513 Occ=0.000000D+00 E= 7.691686D+00 MO Center= 9.9D-01, 2.3D+00, 8.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.237130 9 C px 195 2.686860 8 C px 399 2.428411 15 O py 412 -2.387012 15 O dxy 401 -2.350129 15 O s 545 -2.209338 23 H s 194 1.964525 8 C s 551 -1.820146 23 H px 254 -1.794137 10 C py 406 1.787167 15 O dxy Vector 514 Occ=0.000000D+00 E= 8.769410D+00 MO Center= 6.9D-01, -4.8D-01, 2.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.445282 11 C s 252 3.617030 10 C s 248 3.481008 10 C s 97 3.419110 4 C s 219 2.911978 9 C s 314 -2.697443 12 N s 281 2.352015 11 C s 93 2.283857 4 C s 223 2.256216 9 C s 169 2.183902 7 C s Vector 515 Occ=0.000000D+00 E= 8.811347D+00 MO Center= 1.7D-01, 2.8D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.231171 9 C s 194 4.065827 8 C s 223 3.403424 9 C s 97 -3.036616 4 C s 190 2.907115 8 C s 277 -2.750502 11 C s 93 -2.587610 4 C s 430 -2.298053 16 N s 43 2.279562 2 N s 236 -2.105345 9 C dzz Vector 516 Occ=0.000000D+00 E= 8.939642D+00 MO Center= -2.1D-01, 1.3D-02, -5.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.420600 10 C s 165 5.216799 7 C s 194 -3.761004 8 C s 97 -3.164622 4 C s 190 -3.167510 8 C s 248 3.142921 10 C s 126 -2.880451 5 C s 169 2.865526 7 C s 161 2.767530 7 C s 430 2.728652 16 N s Vector 517 Occ=0.000000D+00 E= 8.973303D+00 MO Center= -7.2D-01, -7.4D-02, -1.3D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.901952 7 C s 126 -5.748769 5 C s 169 5.668432 7 C s 161 3.947282 7 C s 252 -3.630109 10 C s 130 -2.485382 5 C s 97 2.381230 4 C s 182 -2.345170 7 C dyy 173 -2.332784 7 C dxx 176 -2.330270 7 C dyy Vector 518 Occ=0.000000D+00 E= 9.012592D+00 MO Center= -1.2D+00, -6.5D-02, -1.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.683284 5 C s 122 4.207528 5 C s 169 4.150146 7 C s 161 3.419064 7 C s 140 -3.004272 5 C dxx 143 -2.950359 5 C dyy 145 -2.859472 5 C dzz 139 -2.746436 5 C dzz 134 -2.700770 5 C dxx 137 -2.689373 5 C dyy Vector 519 Occ=0.000000D+00 E= 9.037502D+00 MO Center= -4.5D-02, 2.0D-01, 7.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.428094 8 C s 223 -7.049120 9 C s 97 -4.517939 4 C s 281 3.597174 11 C s 190 2.921479 8 C s 93 -2.654325 4 C s 252 2.646212 10 C s 219 -2.607205 9 C s 126 -2.363870 5 C s 277 2.174835 11 C s Vector 520 Occ=0.000000D+00 E= 9.137690D+00 MO Center= 3.5D-01, -5.8D-01, 1.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.968373 11 C s 97 7.382051 4 C s 252 6.896571 10 C s 223 -5.390554 9 C s 126 -5.093916 5 C s 194 4.572236 8 C s 277 -3.085696 11 C s 93 2.414280 4 C s 248 2.273947 10 C s 300 1.854046 11 C dzz Vector 521 Occ=0.000000D+00 E= 1.283832D+01 MO Center= 9.2D-01, -1.1D+00, 3.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.575112 12 N s 39 -4.966062 2 N s 306 4.926729 12 N s 35 -4.426588 2 N s 318 -2.369556 12 N dxx 323 -2.372366 12 N dzz 321 -2.347633 12 N dyy 52 2.124470 2 N dzz 47 2.112871 2 N dxx 50 2.122298 2 N dyy Vector 522 Occ=0.000000D+00 E= 1.285136D+01 MO Center= 5.3D-01, -7.2D-01, 2.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.145001 12 N s 39 4.837526 2 N s 306 4.468427 12 N s 35 4.182110 2 N s 426 -3.148350 16 N s 422 -2.720918 16 N s 318 -2.160644 12 N dxx 323 -2.163712 12 N dzz 321 -2.144044 12 N dyy 47 -2.014272 2 N dxx Vector 523 Occ=0.000000D+00 E= 1.288020D+01 MO Center= -1.3D+00, 1.3D+00, -9.4D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.492181 16 N s 422 5.860805 16 N s 39 3.666179 2 N s 434 -2.882353 16 N dxx 437 -2.890529 16 N dyy 439 -2.894281 16 N dzz 35 2.775156 2 N s 440 -2.514234 16 N dxx 445 -2.524074 16 N dzz 443 -2.481937 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.792708D+01 MO Center= 1.1D+00, -8.2D-01, 4.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.301274 12 N s 43 -4.767192 2 N s 364 3.651133 14 O s 335 3.549428 13 O s 339 3.542758 13 O s 368 3.467765 14 O s 343 -3.397222 13 O s 64 -3.263536 3 O s 6 -3.205635 1 O s 10 -3.173548 1 O s Vector 525 Occ=0.000000D+00 E= 1.795419D+01 MO Center= -5.5D-01, 2.3D+00, 3.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.203344 16 N s 451 4.954211 17 O s 455 4.868834 17 O s 459 -4.283202 17 O s 480 3.944234 18 O s 484 3.806204 18 O s 314 -3.781533 12 N s 488 -3.517910 18 O s 397 -2.757353 15 O s 393 -2.730201 15 O s Vector 526 Occ=0.000000D+00 E= 1.796308D+01 MO Center= 3.1D-01, -1.9D+00, 1.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.175925 2 N s 314 5.218054 12 N s 64 4.177806 3 O s 6 4.113799 1 O s 10 4.115933 1 O s 68 4.098395 3 O s 14 -3.963270 1 O s 72 -3.525253 3 O s 335 3.333711 13 O s 339 3.316679 13 O s Vector 527 Occ=0.000000D+00 E= 1.802886D+01 MO Center= 9.4D-02, 2.0D+00, 4.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.511845 15 O s 393 5.734295 15 O s 430 5.395717 16 N s 488 -4.618467 18 O s 484 4.326662 18 O s 480 4.045450 18 O s 223 3.630752 9 C s 314 2.775101 12 N s 252 -2.635893 10 C s 405 -2.607699 15 O dxx Vector 528 Occ=0.000000D+00 E= 1.814213D+01 MO Center= 1.8D+00, -1.0D+00, 6.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 6.377830 13 O s 372 -6.212380 14 O s 316 -5.129206 12 N py 339 -4.953087 13 O s 368 4.913497 14 O s 14 -4.685594 1 O s 335 -4.352992 13 O s 364 4.242210 14 O s 72 3.844311 3 O s 10 3.554206 1 O s Vector 529 Occ=0.000000D+00 E= 1.815406D+01 MO Center= -1.7D-01, -1.8D+00, -2.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -6.649298 3 O s 14 6.554526 1 O s 68 5.090301 3 O s 10 -5.004154 1 O s 44 -4.745808 2 N px 343 4.434522 13 O s 372 -4.338078 14 O s 64 4.178337 3 O s 6 -4.138742 1 O s 316 -3.923449 12 N py Vector 530 Occ=0.000000D+00 E= 1.818415D+01 MO Center= -1.3D+00, 2.4D+00, 1.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.073856 17 O s 488 -6.851263 18 O s 455 -6.238058 17 O s 484 5.444531 18 O s 451 -4.921375 17 O s 480 4.357314 18 O s 431 -4.314227 16 N px 432 -3.661895 16 N py 397 -2.704878 15 O s 433 -2.655417 16 N pz Vector 531 Occ=0.000000D+00 E= 3.554683D+01 MO Center= -1.1D+00, -7.5D-02, -2.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.697637 7 C s 169 5.738215 7 C s 161 5.257660 7 C s 157 -4.292119 7 C s 126 3.304126 5 C s 184 -2.956015 7 C dzz 182 -2.856838 7 C dyy 179 -2.773288 7 C dxx 133 2.730459 5 C pz 178 -2.653907 7 C dzz Vector 532 Occ=0.000000D+00 E= 3.570093D+01 MO Center= 3.8D-01, -3.5D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.470463 11 C s 194 4.109717 8 C s 97 4.032039 4 C s 252 3.874823 10 C s 126 3.843015 5 C s 169 3.359875 7 C s 219 3.008932 9 C s 273 -2.679698 11 C s 281 2.575182 11 C s 248 2.197102 10 C s Vector 533 Occ=0.000000D+00 E= 3.614821D+01 MO Center= 4.4D-01, -3.8D-02, 2.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.198777 9 C s 277 -4.002460 11 C s 281 -3.590988 11 C s 223 3.482795 9 C s 215 -2.919460 9 C s 273 2.787957 11 C s 194 2.487394 8 C s 97 -2.129531 4 C s 237 -2.124104 9 C dxx 190 2.023078 8 C s Vector 534 Occ=0.000000D+00 E= 3.625255D+01 MO Center= -4.2D-02, 3.4D-01, -8.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -6.770961 10 C s 194 6.338464 8 C s 126 -4.039278 5 C s 165 3.773546 7 C s 281 3.403329 11 C s 190 3.317235 8 C s 248 -3.061877 10 C s 314 2.975089 12 N s 186 -2.924478 8 C s 244 2.697184 10 C s Vector 535 Occ=0.000000D+00 E= 3.635073D+01 MO Center= -1.5D-01, -4.3D-01, -6.5D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.186289 4 C s 223 5.260636 9 C s 194 -4.768867 8 C s 252 -4.052106 10 C s 93 3.771707 4 C s 89 -3.296293 4 C s 281 -3.194139 11 C s 43 -3.118141 2 N s 114 -2.865141 4 C dyy 116 -2.370594 4 C dzz Vector 536 Occ=0.000000D+00 E= 3.669236D+01 MO Center= -1.7D-01, -9.7D-02, -2.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.336430 5 C s 252 -5.130683 10 C s 122 4.351623 5 C s 223 4.158240 9 C s 281 3.855799 11 C s 248 -3.824980 10 C s 165 -3.435369 7 C s 118 -3.375561 5 C s 97 -3.329058 4 C s 194 -3.265549 8 C s Vector 537 Occ=0.000000D+00 E= 3.684227D+01 MO Center= -2.6D-01, -6.9D-02, -1.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.443345 5 C s 97 4.081086 4 C s 194 3.852245 8 C s 165 -3.423137 7 C s 223 -3.221587 9 C s 93 3.120172 4 C s 281 -3.043553 11 C s 190 3.001501 8 C s 219 -2.792999 9 C s 43 -2.587891 2 N s Vector 538 Occ=0.000000D+00 E= 5.107202D+01 MO Center= 5.3D-02, -1.4D+00, 3.9D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.554575 2 N s 310 -4.739222 12 N s 35 4.139330 2 N s 31 -3.455581 2 N s 306 -3.050439 12 N s 302 2.526030 12 N s 426 -2.457320 16 N s 58 -2.165719 2 N dzz 56 -2.132663 2 N dyy 53 -2.108329 2 N dxx Vector 539 Occ=0.000000D+00 E= 5.113484D+01 MO Center= 7.0D-01, 6.9D-01, 4.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.270296 12 N s 426 -5.814402 16 N s 306 3.842588 12 N s 422 -3.390558 16 N s 302 -3.222024 12 N s 418 2.922140 16 N s 39 2.212977 2 N s 329 -2.040527 12 N dzz 324 -2.020299 12 N dxx 327 -1.962354 12 N dyy Vector 540 Occ=0.000000D+00 E= 5.139893D+01 MO Center= -6.4D-01, 1.4D-01, -6.5D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.858721 16 N s 39 5.810315 2 N s 310 3.619109 12 N s 422 3.609147 16 N s 418 -3.151182 16 N s 35 3.043224 2 N s 31 -2.648712 2 N s 306 2.292871 12 N s 440 -2.097253 16 N dxx 445 -2.102286 16 N dzz Vector 541 Occ=0.000000D+00 E= 6.771033D+01 MO Center= 1.4D+00, -1.3D+00, 4.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.044830 12 N s 43 -5.881875 2 N s 368 4.140596 14 O s 343 -4.021811 13 O s 339 3.796890 13 O s 372 -3.490261 14 O s 10 -3.440821 1 O s 72 3.232549 3 O s 68 -3.201487 3 O s 257 -3.172277 10 C px Vector 542 Occ=0.000000D+00 E= 6.784332D+01 MO Center= 1.8D-01, -7.8D-03, 2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.081375 12 N s 43 5.335563 2 N s 430 -4.866541 16 N s 68 3.329793 3 O s 339 3.204450 13 O s 343 -3.207187 13 O s 455 -3.129372 17 O s 372 -3.012017 14 O s 459 3.018398 17 O s 14 -2.981709 1 O s Vector 543 Occ=0.000000D+00 E= 6.789803D+01 MO Center= -8.2D-01, 8.1D-01, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.836083 16 N s 43 5.815233 2 N s 455 4.328489 17 O s 459 -4.332298 17 O s 484 3.485581 18 O s 488 -3.398049 18 O s 14 -3.241973 1 O s 10 3.189473 1 O s 451 2.967825 17 O s 314 2.844557 12 N s Vector 544 Occ=0.000000D+00 E= 6.823437D+01 MO Center= -2.9D-01, 2.1D+00, 3.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -6.635783 18 O s 397 6.407954 15 O s 484 5.347264 18 O s 430 4.778255 16 N s 223 4.289269 9 C s 393 3.703749 15 O s 389 -3.272302 15 O s 431 -3.182049 16 N px 480 3.170936 18 O s 252 -2.925905 10 C s Vector 545 Occ=0.000000D+00 E= 6.847512D+01 MO Center= 2.3D+00, -5.4D-01, 8.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 7.911626 13 O s 372 -7.751291 14 O s 316 -6.581258 12 N py 339 -5.571109 13 O s 368 5.555932 14 O s 14 -4.058952 1 O s 335 -3.248560 13 O s 364 3.188227 14 O s 72 2.958228 3 O s 10 2.820502 1 O s Vector 546 Occ=0.000000D+00 E= 6.855506D+01 MO Center= -6.5D-01, -2.5D+00, -2.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -8.418671 3 O s 14 8.374830 1 O s 44 -6.053873 2 N px 68 5.961217 3 O s 10 -5.800751 1 O s 343 4.010569 13 O s 372 -3.926507 14 O s 316 -3.668014 12 N py 64 3.256359 3 O s 45 3.219004 2 N py Vector 547 Occ=0.000000D+00 E= 6.879337D+01 MO Center= -8.6D-01, 2.6D+00, 3.1D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.176559 17 O s 488 -6.741096 18 O s 455 -6.656279 17 O s 484 4.827292 18 O s 397 -4.602534 15 O s 431 -4.546555 16 N px 432 -4.229246 16 N py 451 -3.414215 17 O s 447 3.051629 17 O s 433 -2.893281 16 N pz center of mass -------------- x = 0.04890976 y = 0.00984312 z = 0.04939505 moments of inertia (a.u.) ------------------ 4065.202885301886 2.306155642730 -1061.417067813113 2.306155642730 3647.155730658547 -344.003000840923 -1061.417067813113 -344.003000840923 6381.158648430030 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 -0.285086 -1.087519 -1.087519 1.889952 1 0 1 0 0.278095 -0.675186 -0.675186 1.628468 1 0 0 1 -0.589974 0.010222 0.010222 -0.610419 2 2 0 0 -106.601314 -810.553723 -810.553723 1514.506132 2 1 1 0 0.662666 1.910482 1.910482 -3.158298 2 1 0 1 -10.131289 -280.972494 -280.972494 551.813699 2 0 2 0 -107.613606 -917.221414 -917.221414 1726.829221 2 0 1 1 -2.468318 -88.685275 -88.685275 174.902232 2 0 0 2 -75.682721 -224.140461 -224.140461 372.598201 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.973087 -6.945855 -0.241103 -0.000715 0.000595 -0.000469 2 N -2.139611 -4.994899 -0.813178 0.000200 0.000021 -0.000566 3 O -4.326290 -5.038775 -1.670257 0.000814 -0.000249 0.000595 4 C -0.980165 -2.584197 -0.491322 -0.000727 -0.000322 -0.000268 5 C -2.390711 -0.288033 -1.390631 -0.000989 -0.000174 0.001123 6 H -4.366207 -0.430800 -0.843601 0.000434 0.000296 -0.000641 7 C -2.315692 -0.075142 -4.309334 0.000396 -0.000249 0.000414 8 C -1.286796 2.036893 -0.148628 -0.000301 -0.000683 -0.000259 9 C 1.206089 2.153779 0.822431 0.001119 0.000637 -0.000105 10 C 2.610112 -0.140595 0.946219 -0.001451 -0.000240 -0.000988 11 C 1.387127 -2.463649 0.485054 0.000761 0.000748 0.000153 12 N 5.179157 -0.221858 1.776289 0.002168 -0.000448 0.001029 13 O 6.418917 1.753892 1.853944 -0.000988 -0.000012 -0.000301 14 O 6.088312 -2.314174 2.345397 -0.000745 0.000685 -0.000253 15 O 2.130482 4.280566 1.715398 0.000798 -0.000276 0.000149 16 N -2.804699 4.151371 -0.090543 -0.000316 -0.001237 -0.000033 17 O -1.963839 6.243081 0.847808 0.000346 0.000269 0.000191 18 O -4.987350 4.071752 -0.951798 0.000433 0.000455 -0.000119 19 H -3.197918 -1.725857 -5.163099 -0.000222 0.000220 -0.000085 20 H -0.367104 0.058270 -4.967932 0.000079 0.000019 0.000093 21 H -3.344169 1.598644 -4.920232 -0.000176 -0.000212 -0.000050 22 H 2.373055 -4.181945 0.955891 -0.000174 -0.000268 0.000338 23 H 0.671424 5.529629 1.542734 -0.000746 0.000425 0.000049 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.10 | 188.76 | ---------------------------------------- | WALL | 0.10 | 189.21 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 11 -961.31328981 -1.3D-04 0.00097 0.00029 0.01965 0.09407 18342.7 ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.24038 -0.00096 2 Stretch 2 3 1.24307 -0.00097 3 Stretch 2 4 1.42578 -0.00041 4 Stretch 4 5 1.50334 -0.00039 5 Stretch 4 11 1.35659 0.00060 6 Stretch 5 6 1.08735 -0.00061 7 Stretch 5 7 1.54912 -0.00038 8 Stretch 5 8 1.51223 -0.00028 9 Stretch 7 19 1.08863 -0.00005 10 Stretch 7 20 1.09074 0.00005 11 Stretch 7 21 1.08868 -0.00007 12 Stretch 8 9 1.41708 0.00017 13 Stretch 8 16 1.37773 -0.00069 14 Stretch 9 10 1.42493 -0.00061 15 Stretch 9 15 1.31499 0.00022 16 Stretch 10 11 1.41053 -0.00020 17 Stretch 10 12 1.42933 0.00055 18 Stretch 11 22 1.07753 0.00022 19 Stretch 12 13 1.23499 -0.00054 20 Stretch 12 14 1.24421 -0.00096 21 Stretch 15 23 1.02048 0.00084 22 Stretch 16 17 1.29219 0.00042 23 Stretch 16 18 1.24239 -0.00037 24 Bend 1 2 3 122.46384 -0.00027 25 Bend 1 2 4 120.09215 0.00018 26 Bend 2 4 5 118.14401 -0.00002 27 Bend 2 4 11 119.00925 0.00021 28 Bend 3 2 4 117.44386 0.00008 29 Bend 4 5 6 109.68925 0.00018 30 Bend 4 5 7 111.20273 -0.00011 31 Bend 4 5 8 109.15853 -0.00005 32 Bend 4 11 10 122.04360 -0.00008 33 Bend 4 11 22 119.70294 -0.00005 34 Bend 5 4 11 122.75548 -0.00020 35 Bend 5 7 19 110.14719 0.00009 36 Bend 5 7 20 110.33470 -0.00007 37 Bend 5 7 21 110.02388 0.00002 38 Bend 5 8 9 123.55368 0.00032 39 Bend 5 8 16 116.43749 0.00026 40 Bend 6 5 7 107.16458 -0.00010 41 Bend 6 5 8 108.19233 0.00011 42 Bend 7 5 8 111.36187 -0.00002 43 Bend 8 9 10 117.70182 -0.00016 44 Bend 8 9 15 120.92771 0.00004 45 Bend 8 16 17 120.23198 -0.00034 46 Bend 8 16 18 120.41657 0.00039 47 Bend 9 8 16 119.94691 -0.00059 48 Bend 9 10 11 119.69657 0.00022 49 Bend 9 10 12 122.39112 -0.00059 50 Bend 9 15 23 103.92920 -0.00010 51 Bend 10 9 15 121.24942 0.00012 52 Bend 10 11 22 118.24744 0.00014 53 Bend 10 12 13 119.34159 -0.00056 54 Bend 10 12 14 117.96522 0.00003 55 Bend 11 10 12 117.60319 0.00037 56 Bend 13 12 14 122.67666 0.00053 57 Bend 17 16 18 119.35009 -0.00005 58 Bend 19 7 20 108.95026 0.00004 59 Bend 19 7 21 108.37301 -0.00013 60 Bend 20 7 21 108.96942 0.00005 61 Torsion 1 2 4 5 175.51108 -0.00010 62 Torsion 1 2 4 11 -1.11209 -0.00006 63 Torsion 2 4 5 6 43.42065 0.00000 64 Torsion 2 4 5 7 -74.93991 0.00008 65 Torsion 2 4 5 8 161.80345 0.00021 66 Torsion 2 4 11 10 -177.49712 -0.00008 67 Torsion 2 4 11 22 1.59394 -0.00017 68 Torsion 3 2 4 5 -4.62545 -0.00015 69 Torsion 3 2 4 11 178.75138 -0.00011 70 Torsion 4 5 7 19 60.66421 0.00013 71 Torsion 4 5 7 20 -59.65854 0.00007 72 Torsion 4 5 7 21 -179.92585 0.00004 73 Torsion 4 5 8 9 23.28120 -0.00005 74 Torsion 4 5 8 16 -159.58897 -0.00013 75 Torsion 4 11 10 9 11.40436 -0.00002 76 Torsion 4 11 10 12 -174.82684 -0.00012 77 Torsion 5 4 11 10 6.04365 -0.00005 78 Torsion 5 4 11 22 -174.86529 -0.00014 79 Torsion 5 8 9 10 -9.00503 0.00000 80 Torsion 5 8 9 15 174.94608 0.00005 81 Torsion 5 8 16 17 -177.26595 0.00004 82 Torsion 5 8 16 18 2.30624 -0.00018 83 Torsion 6 5 4 11 -140.09107 -0.00002 84 Torsion 6 5 7 19 -59.20680 0.00004 85 Torsion 6 5 7 20 -179.52955 -0.00002 86 Torsion 6 5 7 21 60.20314 -0.00005 87 Torsion 6 5 8 9 142.59655 0.00020 88 Torsion 6 5 8 16 -40.27361 0.00012 89 Torsion 7 5 4 11 101.54837 0.00006 90 Torsion 7 5 8 9 -99.88075 0.00014 91 Torsion 7 5 8 16 77.24909 0.00005 92 Torsion 8 5 4 11 -21.70827 0.00019 93 Torsion 8 5 7 19 -177.34995 -0.00002 94 Torsion 8 5 7 20 62.32731 -0.00008 95 Torsion 8 5 7 21 -57.94000 -0.00011 96 Torsion 8 9 10 11 -9.65593 0.00002 97 Torsion 8 9 10 12 176.88480 0.00006 98 Torsion 8 9 15 23 1.63552 0.00006 99 Torsion 9 8 16 17 -0.02632 -0.00002 100 Torsion 9 8 16 18 179.54586 -0.00023 101 Torsion 9 10 11 22 -167.69940 0.00007 102 Torsion 9 10 12 13 -16.62191 -0.00002 103 Torsion 9 10 12 14 164.81684 -0.00006 104 Torsion 10 9 8 16 173.96106 0.00007 105 Torsion 10 9 15 23 -174.27236 0.00012 106 Torsion 11 10 9 15 166.37954 -0.00002 107 Torsion 11 10 12 13 169.78898 0.00002 108 Torsion 11 10 12 14 -8.77227 -0.00001 109 Torsion 12 10 9 15 -7.07973 0.00002 110 Torsion 12 10 11 22 6.06940 -0.00003 111 Torsion 15 9 8 16 -2.08784 0.00011 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.97660E-07 Largest S eigenvalue : 5.60665E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.98D-07 9.99D-07 1.19D-06 1.72D-06 3.89D-06 5.61D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 18353.6 Time prior to 1st pass: 18353.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.3125524787 -2.23D+03 1.94D-04 5.94D-03 18445.5 d= 0,ls=0.0,diis 2 -961.3133143537 -7.62D-04 3.57D-05 1.14D-04 18536.6 d= 0,ls=0.0,diis 3 -961.3133037978 1.06D-05 2.35D-05 2.75D-04 18628.0 d= 0,ls=0.0,diis 4 -961.3133272406 -2.34D-05 8.22D-06 3.04D-05 18720.0 d= 0,ls=0.0,diis 5 -961.3133294733 -2.23D-06 3.70D-06 8.34D-06 18811.1 d= 0,ls=0.0,diis 6 -961.3133302513 -7.78D-07 1.32D-06 3.88D-07 18900.9 Total DFT energy = -961.313330251301 One electron energy = -3851.916275305602 Coulomb energy = 1742.966819470349 Exchange-Corr. energy = -121.238814558662 Nuclear repulsion energy = 1268.874940142614 Numeric. integr. density = 125.999996181846 Total iterative time = 547.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.906022D+01 MO Center= 1.1D+00, 2.3D+00, 9.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552722 15 O s 389 0.463104 15 O s 397 0.048125 15 O s 223 0.029672 9 C s Vector 2 Occ=2.000000D+00 E=-1.904085D+01 MO Center= -2.3D+00, -2.7D+00, -8.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552702 3 O s 60 0.463230 3 O s 72 -0.058914 3 O s 68 0.045746 3 O s 43 0.038954 2 N s 44 -0.030405 2 N px Vector 3 Occ=2.000000D+00 E=-1.903946D+01 MO Center= -1.0D+00, 3.3D+00, 4.5D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552718 17 O s 447 0.463193 17 O s 459 -0.060537 17 O s 455 0.047720 17 O s 430 0.045271 16 N s Vector 4 Occ=2.000000D+00 E=-1.903737D+01 MO Center= -5.2D-01, -3.7D+00, -1.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552702 1 O s 2 0.463233 1 O s 14 -0.060701 1 O s 10 0.045952 1 O s 43 0.045171 2 N s Vector 5 Occ=2.000000D+00 E=-1.903655D+01 MO Center= -2.6D+00, 2.2D+00, -5.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552707 18 O s 476 0.463213 18 O s 488 -0.060215 18 O s 484 0.046854 18 O s 430 0.043984 16 N s 431 -0.028867 16 N px Vector 6 Occ=2.000000D+00 E=-1.903435D+01 MO Center= 3.4D+00, 9.2D-01, 1.0D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552695 13 O s 331 0.463244 13 O s 343 -0.059566 13 O s 339 0.045010 13 O s 314 0.041947 12 N s 316 0.032636 12 N py Vector 7 Occ=2.000000D+00 E=-1.903217D+01 MO Center= 3.2D+00, -1.2D+00, 1.2D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552698 14 O s 360 0.463242 14 O s 372 -0.056724 14 O s 368 0.045117 14 O s 314 0.041526 12 N s 316 -0.029868 12 N py Vector 8 Occ=2.000000D+00 E=-1.443421D+01 MO Center= -1.1D+00, -2.6D+00, -4.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559278 2 N s 31 0.457657 2 N s 39 0.054240 2 N s Vector 9 Occ=2.000000D+00 E=-1.443304D+01 MO Center= 2.7D+00, -1.2D-01, 9.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559282 12 N s 302 0.457664 12 N s 310 0.051943 12 N s Vector 10 Occ=2.000000D+00 E=-1.442898D+01 MO Center= -1.5D+00, 2.2D+00, -5.0D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559285 16 N s 418 0.457625 16 N s 426 0.055001 16 N s Vector 11 Occ=2.000000D+00 E=-1.018316D+01 MO Center= 6.4D-01, 1.1D+00, 4.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565317 9 C s 215 0.452712 9 C s 219 0.038436 9 C s 223 0.033697 9 C s Vector 12 Occ=2.000000D+00 E=-1.012299D+01 MO Center= 1.4D+00, -7.3D-02, 5.0D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.565175 10 C s 244 0.452397 10 C s 252 0.059759 10 C s 248 0.033620 10 C s 314 -0.030742 12 N s Vector 13 Occ=2.000000D+00 E=-1.012212D+01 MO Center= -6.8D-01, 1.1D+00, -8.0D-02, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565222 8 C s 186 0.452427 8 C s 194 0.059507 8 C s 190 0.031293 8 C s Vector 14 Occ=2.000000D+00 E=-1.011967D+01 MO Center= -5.2D-01, -1.4D+00, -2.6D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565052 4 C s 89 0.452304 4 C s 97 0.063568 4 C s 43 -0.032338 2 N s 93 0.031462 4 C s Vector 15 Occ=2.000000D+00 E=-1.010482D+01 MO Center= 7.3D-01, -1.3D+00, 2.5D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564919 11 C s 273 0.452425 11 C s 277 0.041023 11 C s 281 0.032290 11 C s Vector 16 Occ=2.000000D+00 E=-1.010357D+01 MO Center= -1.3D+00, -1.5D-01, -7.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565309 5 C s 118 0.452493 5 C s 126 0.039057 5 C s 122 0.036847 5 C s 165 -0.025303 7 C s Vector 17 Occ=2.000000D+00 E=-1.006748D+01 MO Center= -1.2D+00, -3.9D-02, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565199 7 C s 157 0.452922 7 C s 165 0.064567 7 C s 161 0.031074 7 C s 169 0.027981 7 C s Vector 18 Occ=2.000000D+00 E=-1.103824D+00 MO Center= -1.3D+00, -2.9D+00, -4.6D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.392935 2 N s 64 0.265577 3 O s 6 0.260963 1 O s 10 0.157568 1 O s 39 0.156951 2 N s 68 0.156099 3 O s 31 -0.139791 2 N s 43 0.105576 2 N s 30 -0.092523 2 N s 60 -0.091211 3 O s Vector 19 Occ=2.000000D+00 E=-1.100762D+00 MO Center= 3.0D+00, -1.1D-01, 1.0D+00, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.392043 12 N s 335 0.268007 13 O s 364 0.255813 14 O s 310 0.163798 12 N s 339 0.155799 13 O s 368 0.151994 14 O s 302 -0.139829 12 N s 314 0.100088 12 N s 301 -0.092557 12 N s 331 -0.091944 13 O s Vector 20 Occ=2.000000D+00 E=-1.093755D+00 MO Center= -1.6D+00, 2.4D+00, -5.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.387681 16 N s 480 0.275631 18 O s 451 0.242890 17 O s 484 0.171472 18 O s 426 0.165934 16 N s 455 0.140443 17 O s 418 -0.137818 16 N s 430 0.115285 16 N s 476 -0.095173 18 O s 417 -0.091081 16 N s Vector 21 Occ=2.000000D+00 E=-9.851498D-01 MO Center= 7.5D-01, 2.1D+00, 7.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.476422 15 O s 397 0.332669 15 O s 389 -0.162335 15 O s 219 0.160125 9 C s 223 0.149567 9 C s 388 -0.105135 15 O s 480 -0.103170 18 O s 252 -0.094756 10 C s 225 -0.094259 9 C py 484 -0.077964 18 O s Vector 22 Occ=2.000000D+00 E=-9.285002D-01 MO Center= -1.3D+00, -3.0D+00, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.357636 1 O s 64 -0.354972 3 O s 10 0.269848 1 O s 68 -0.267627 3 O s 36 0.167610 2 N px 2 -0.122605 1 O s 60 0.121538 3 O s 32 0.116949 2 N px 37 -0.096464 2 N py 1 -0.079396 1 O s Vector 23 Occ=2.000000D+00 E=-9.239404D-01 MO Center= 3.0D+00, -1.2D-01, 1.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 364 -0.355787 14 O s 335 0.351342 13 O s 368 -0.262718 14 O s 339 0.256468 13 O s 308 0.204047 12 N py 304 0.142772 12 N py 360 0.121696 14 O s 331 -0.119926 13 O s 359 0.078809 14 O s 330 -0.077685 13 O s Vector 24 Occ=2.000000D+00 E=-9.142483D-01 MO Center= -1.4D+00, 2.5D+00, 8.1D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.377899 17 O s 480 -0.319630 18 O s 455 0.284224 17 O s 484 -0.247229 18 O s 423 0.138501 16 N px 447 -0.128749 17 O s 393 -0.119572 15 O s 476 0.109519 18 O s 424 0.100741 16 N py 419 0.095937 16 N px Vector 25 Occ=2.000000D+00 E=-7.905191D-01 MO Center= -6.6D-02, -1.9D-01, -3.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.221773 4 C s 277 0.197098 11 C s 190 0.195860 8 C s 248 0.195745 10 C s 122 0.175838 5 C s 219 0.133066 9 C s 393 -0.102602 15 O s 89 -0.081628 4 C s 397 -0.078391 15 O s 252 0.077769 10 C s Vector 26 Occ=2.000000D+00 E=-7.340624D-01 MO Center= -1.6D-01, 7.0D-01, 9.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.261016 8 C s 248 -0.198768 10 C s 430 -0.170661 16 N s 277 -0.164051 11 C s 422 0.142270 16 N s 480 -0.137861 18 O s 451 -0.135550 17 O s 424 -0.125183 16 N py 484 -0.118014 18 O s 194 0.113501 8 C s Vector 27 Occ=2.000000D+00 E=-7.211007D-01 MO Center= 1.6D-01, -7.1D-01, 2.8D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.252303 4 C s 248 -0.212960 10 C s 43 -0.154649 2 N s 219 -0.147943 9 C s 314 0.126453 12 N s 37 0.123371 2 N py 252 -0.122726 10 C s 35 0.118720 2 N s 64 -0.118332 3 O s 6 -0.108575 1 O s Vector 28 Occ=2.000000D+00 E=-6.526514D-01 MO Center= -1.0D+00, -1.2D-01, -1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.292235 7 C s 122 0.240656 5 C s 422 -0.136548 16 N s 169 0.124288 7 C s 43 0.120868 2 N s 430 0.116631 16 N s 35 -0.114550 2 N s 451 0.110151 17 O s 157 -0.106515 7 C s 6 0.099518 1 O s Vector 29 Occ=2.000000D+00 E=-6.194317D-01 MO Center= 8.1D-01, -1.4D-01, 3.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.222266 12 N s 219 -0.173112 9 C s 307 -0.148871 12 N px 335 -0.145884 13 O s 364 -0.145933 14 O s 249 0.143804 10 C px 277 -0.143173 11 C s 368 -0.134366 14 O s 35 0.133397 2 N s 339 -0.129449 13 O s Vector 30 Occ=2.000000D+00 E=-5.961693D-01 MO Center= 2.0D-01, -2.5D-01, 1.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 -0.284101 11 C s 219 0.280159 9 C s 35 0.168243 2 N s 250 0.125024 10 C py 64 -0.123748 3 O s 393 -0.116151 15 O s 68 -0.112934 3 O s 273 0.102940 11 C s 223 0.097264 9 C s 94 -0.094660 4 C px Vector 31 Occ=2.000000D+00 E=-5.518687D-01 MO Center= -7.6D-01, 1.3D-01, -1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.306725 7 C s 122 -0.207415 5 C s 422 0.114886 16 N s 157 -0.107711 7 C s 165 0.100108 7 C s 219 0.098334 9 C s 306 -0.098674 12 N s 126 -0.094429 5 C s 125 -0.093152 5 C pz 455 -0.092706 17 O s Vector 32 Occ=2.000000D+00 E=-5.104917D-01 MO Center= -3.4D-01, 1.5D+00, 1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.202218 16 N s 480 -0.171591 18 O s 484 -0.168713 18 O s 395 -0.149221 15 O py 190 -0.146398 8 C s 220 0.145239 9 C px 194 -0.128127 8 C s 426 0.124899 16 N s 455 -0.125088 17 O s 122 0.114792 5 C s Vector 33 Occ=2.000000D+00 E=-4.785484D-01 MO Center= 6.9D-01, -5.8D-01, 2.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.220243 12 N s 339 -0.183345 13 O s 35 -0.182246 2 N s 248 -0.178000 10 C s 335 -0.172845 13 O s 68 0.170283 3 O s 64 0.158158 3 O s 368 -0.156977 14 O s 364 -0.148657 14 O s 93 0.142021 4 C s Vector 34 Occ=2.000000D+00 E=-4.522250D-01 MO Center= -3.2D-01, -3.5D-01, 5.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.161174 3 O s 64 0.139452 3 O s 451 0.133333 17 O s 455 0.133739 17 O s 10 0.132150 1 O s 169 -0.129859 7 C s 35 -0.126996 2 N s 368 0.124514 14 O s 484 0.123296 18 O s 6 0.120138 1 O s Vector 35 Occ=2.000000D+00 E=-4.408459D-01 MO Center= -5.9D-02, -2.1D-01, 1.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 395 0.182938 15 O py 10 0.177417 1 O s 6 0.164201 1 O s 399 0.128639 15 O py 391 0.125946 15 O py 451 -0.125910 17 O s 277 -0.123439 11 C s 37 0.122262 2 N py 455 -0.114603 17 O s 248 0.107482 10 C s Vector 36 Occ=2.000000D+00 E=-4.334875D-01 MO Center= 6.7D-01, 7.3D-01, 4.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 0.140010 13 O s 221 0.134288 9 C py 424 0.133592 16 N py 430 0.129515 16 N s 335 0.126159 13 O s 455 -0.119748 17 O s 250 -0.118599 10 C py 220 -0.108986 9 C px 278 0.105549 11 C px 451 -0.102300 17 O s Vector 37 Occ=2.000000D+00 E=-4.214613D-01 MO Center= -2.7D-01, -1.9D-01, 1.3D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.239450 7 C s 425 -0.173948 16 N pz 38 -0.154561 2 N pz 130 -0.150552 5 C s 126 0.144559 5 C s 43 0.131266 2 N s 309 -0.131187 12 N pz 133 0.123522 5 C pz 430 0.115191 16 N s 421 -0.114135 16 N pz Vector 38 Occ=2.000000D+00 E=-4.173751D-01 MO Center= -1.2D+00, -9.2D-01, -3.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.248641 2 N pz 34 0.163238 2 N pz 42 0.157831 2 N pz 425 -0.151664 16 N pz 9 0.126881 1 O pz 67 0.106755 3 O pz 421 -0.099563 16 N pz 429 -0.097974 16 N pz 13 0.094897 1 O pz 65 -0.090266 3 O px Vector 39 Occ=2.000000D+00 E=-4.125333D-01 MO Center= 1.9D+00, -3.3D-01, 7.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.203098 12 N px 309 -0.173582 12 N pz 303 0.134475 12 N px 313 -0.126279 12 N pz 368 -0.126574 14 O s 367 -0.124064 14 O pz 305 -0.113597 12 N pz 364 -0.109035 14 O s 338 -0.097507 13 O pz 366 0.097041 14 O py Vector 40 Occ=2.000000D+00 E=-4.104888D-01 MO Center= 7.5D-01, 5.4D-02, 3.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 0.208079 12 N pz 425 -0.168699 16 N pz 305 0.136615 12 N pz 368 -0.130373 14 O s 313 0.126258 12 N pz 429 -0.111818 16 N pz 364 -0.110396 14 O s 421 -0.110765 16 N pz 338 0.109520 13 O pz 126 0.104793 5 C s Vector 41 Occ=2.000000D+00 E=-4.054829D-01 MO Center= -1.3D+00, -2.5D-01, -3.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 -0.179665 18 O s 423 -0.174833 16 N px 36 0.165039 2 N px 68 0.153247 3 O s 480 -0.151234 18 O s 64 0.125711 3 O s 419 -0.115602 16 N px 481 0.115665 18 O px 93 -0.112686 4 C s 32 0.108537 2 N px Vector 42 Occ=2.000000D+00 E=-3.934837D-01 MO Center= -1.4D+00, -3.4D-01, -3.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.174706 1 O s 484 -0.172685 18 O s 68 -0.160744 3 O s 423 -0.156680 16 N px 36 -0.153860 2 N px 8 -0.141275 1 O py 169 0.141136 7 C s 65 0.133750 3 O px 481 0.133889 18 O px 455 0.132083 17 O s Vector 43 Occ=2.000000D+00 E=-3.905452D-01 MO Center= 2.2D+00, -8.6D-02, 7.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -0.243220 13 O s 308 0.223695 12 N py 335 -0.190324 13 O s 368 0.183408 14 O s 337 -0.161911 13 O py 316 -0.154903 12 N py 304 0.145630 12 N py 364 0.137022 14 O s 336 -0.135267 13 O px 366 -0.126579 14 O py Vector 44 Occ=2.000000D+00 E=-3.717552D-01 MO Center= -5.7D-01, 6.9D-01, -1.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.143588 15 O px 481 -0.137267 18 O px 397 0.134712 15 O s 484 0.128470 18 O s 124 0.127427 5 C py 393 0.121376 15 O s 430 0.116021 16 N s 398 0.110337 15 O px 190 0.105346 8 C s 425 0.103355 16 N pz Vector 45 Occ=2.000000D+00 E=-3.452502D-01 MO Center= -3.1D-01, -2.8D-01, -6.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 0.144505 7 C px 123 0.137072 5 C px 278 0.124753 11 C px 250 -0.118828 10 C py 158 0.103825 7 C px 147 -0.102538 6 H s 515 0.100294 20 H s 119 0.096443 5 C px 279 0.094733 11 C py 94 -0.091361 4 C px Vector 46 Occ=2.000000D+00 E=-3.284390D-01 MO Center= 1.3D-01, 2.9D-01, -2.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.135450 11 C py 250 -0.124602 10 C py 222 0.123835 9 C pz 396 0.121916 15 O pz 125 0.117868 5 C pz 164 -0.110500 7 C pz 169 -0.108464 7 C s 400 0.108315 15 O pz 395 -0.100484 15 O py 275 0.096816 11 C py Vector 47 Occ=2.000000D+00 E=-3.199731D-01 MO Center= 1.7D-01, 4.9D-01, -1.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.207272 15 O pz 400 0.173297 15 O pz 392 0.142075 15 O pz 163 -0.129563 7 C py 279 -0.121709 11 C py 221 -0.103115 9 C py 525 -0.099524 21 H s 222 0.097706 9 C pz 535 0.097037 22 H s 159 -0.093311 7 C py Vector 48 Occ=2.000000D+00 E=-3.124921D-01 MO Center= -4.5D-03, 1.0D+00, -4.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.215692 15 O px 398 0.172453 15 O px 390 0.149171 15 O px 505 0.137221 19 H s 397 0.131616 15 O s 222 -0.130269 9 C pz 164 -0.122201 7 C pz 396 -0.110137 15 O pz 504 0.102343 19 H s 125 0.101206 5 C pz Vector 49 Occ=2.000000D+00 E=-2.893633D-01 MO Center= -4.7D-01, 2.6D-01, -8.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.202236 7 C s 125 0.189772 5 C pz 164 -0.161729 7 C pz 515 0.151510 20 H s 430 -0.142235 16 N s 396 -0.132095 15 O pz 162 0.127450 7 C px 121 0.126558 5 C pz 130 0.117260 5 C s 168 -0.117177 7 C pz Vector 50 Occ=2.000000D+00 E=-2.710799D-01 MO Center= -8.4D-01, 5.3D-02, -1.2D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.191750 7 C py 525 0.165352 21 H s 124 -0.156198 5 C py 167 0.141001 7 C py 159 0.138535 7 C py 505 -0.132104 19 H s 128 -0.125960 5 C py 394 0.118931 15 O px 524 0.119500 21 H s 120 -0.104947 5 C py Vector 51 Occ=2.000000D+00 E=-2.569109D-01 MO Center= -8.0D-01, 2.0D-01, -9.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.193576 5 C px 162 -0.161121 7 C px 127 0.147623 5 C px 147 -0.147896 6 H s 515 -0.144104 20 H s 119 0.132896 5 C px 158 -0.116032 7 C px 166 -0.115754 7 C px 146 -0.113127 6 H s 514 -0.103198 20 H s Vector 52 Occ=2.000000D+00 E=-2.265143D-01 MO Center= 5.3D-01, -4.3D-01, 1.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.209140 11 C pz 251 0.170032 10 C pz 284 0.151084 11 C pz 169 -0.143904 7 C s 255 0.140359 10 C pz 276 0.137454 11 C pz 96 0.128455 4 C pz 396 -0.128398 15 O pz 400 -0.119573 15 O pz 247 0.111104 10 C pz Vector 53 Occ=2.000000D+00 E=-2.115577D-01 MO Center= -1.3D-01, 8.4D-01, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.218367 16 N s 452 -0.178444 17 O px 456 -0.167444 17 O px 169 0.162983 7 C s 336 0.153304 13 O px 453 0.150347 17 O py 482 0.149538 18 O py 486 0.139670 18 O py 340 0.137774 13 O px 457 0.136365 17 O py Vector 54 Occ=2.000000D+00 E=-2.020645D-01 MO Center= -1.3D+00, -1.3D+00, -3.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.253465 2 N s 66 -0.236547 3 O py 70 -0.223233 3 O py 8 -0.181760 1 O py 62 -0.166364 3 O py 12 -0.158065 1 O py 430 -0.151604 16 N s 482 -0.148616 18 O py 103 0.139904 4 C py 486 -0.138630 18 O py Vector 55 Occ=2.000000D+00 E=-2.007054D-01 MO Center= -1.6D+00, 1.9D+00, -4.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.275130 17 O pz 458 0.260332 17 O pz 483 -0.242189 18 O pz 487 -0.221517 18 O pz 450 0.189737 17 O pz 479 -0.166826 18 O pz 133 -0.109933 5 C pz 453 -0.104166 17 O py 481 0.099878 18 O px 452 -0.098161 17 O px Vector 56 Occ=2.000000D+00 E=-1.984633D-01 MO Center= -1.2D+00, -2.7D+00, -4.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.284208 1 O pz 67 -0.268106 3 O pz 13 0.260548 1 O pz 71 -0.247792 3 O pz 5 0.195683 1 O pz 63 -0.184408 3 O pz 65 0.119240 3 O px 69 0.108140 3 O px 43 0.093133 2 N s 7 -0.088300 1 O px Vector 57 Occ=2.000000D+00 E=-1.936230D-01 MO Center= 2.7D+00, -1.9D-01, 9.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 338 0.256280 13 O pz 365 0.238113 14 O px 314 0.234359 12 N s 342 0.233613 13 O pz 369 0.221104 14 O px 367 -0.200734 14 O pz 371 -0.185104 14 O pz 334 0.176906 13 O pz 257 -0.168090 10 C px 361 0.166330 14 O px Vector 58 Occ=2.000000D+00 E=-1.920117D-01 MO Center= 2.0D+00, 1.8D-01, 8.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 367 0.231806 14 O pz 371 0.213589 14 O pz 336 0.187745 13 O px 340 0.163977 13 O px 252 0.161331 10 C s 363 0.160554 14 O pz 365 0.160025 14 O px 430 -0.154856 16 N s 482 -0.151479 18 O py 369 0.148597 14 O px Vector 59 Occ=2.000000D+00 E=-1.823949D-01 MO Center= -7.6D-01, 1.8D+00, 1.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.286738 18 O py 486 0.272113 18 O py 452 0.226571 17 O px 456 0.209022 17 O px 478 0.199414 18 O py 488 -0.173297 18 O s 448 0.157348 17 O px 132 -0.151607 5 C py 431 -0.141353 16 N px 430 0.116615 16 N s Vector 60 Occ=2.000000D+00 E=-1.784929D-01 MO Center= -1.3D+00, -2.8D+00, -4.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.302782 3 O py 70 0.289614 3 O py 7 -0.267885 1 O px 11 -0.243126 1 O px 62 0.210359 3 O py 72 0.195195 3 O s 3 -0.187810 1 O px 44 0.184726 2 N px 14 -0.145222 1 O s 287 0.128184 11 C py Vector 61 Occ=2.000000D+00 E=-1.683446D-01 MO Center= 2.3D+00, 5.1D-01, 8.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.226761 13 O px 340 0.219978 13 O px 337 -0.211835 13 O py 365 -0.189467 14 O px 369 -0.189427 14 O px 341 -0.182963 13 O py 366 -0.173783 14 O py 316 0.163377 12 N py 332 0.155596 13 O px 333 -0.149740 13 O py Vector 62 Occ=2.000000D+00 E=-1.571375D-01 MO Center= -2.8D-01, 7.3D-01, 1.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.197778 8 C pz 396 -0.186282 15 O pz 400 -0.181726 15 O pz 197 0.165384 8 C pz 201 0.138450 8 C pz 96 -0.130448 4 C pz 189 0.129834 8 C pz 392 -0.127558 15 O pz 483 -0.120895 18 O pz 222 0.120260 9 C pz Vector 63 Occ=2.000000D+00 E=-1.061191D-01 MO Center= 2.8D-02, -5.4D-02, 1.9D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 255 0.210179 10 C pz 251 0.204801 10 C pz 96 -0.172963 4 C pz 100 -0.172281 4 C pz 197 -0.163076 8 C pz 193 -0.157071 8 C pz 247 0.134419 10 C pz 259 0.116403 10 C pz 92 -0.113197 4 C pz 487 0.109439 18 O pz Vector 64 Occ=0.000000D+00 E= 8.717454D-03 MO Center= -5.2D-01, -1.0D+00, -8.5D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.240206 2 N pz 288 -0.233894 11 C pz 507 0.222160 19 H s 43 0.216947 2 N s 38 0.213600 2 N pz 284 -0.211294 11 C pz 71 -0.183032 3 O pz 131 -0.179824 5 C px 280 -0.177661 11 C pz 13 -0.168293 1 O pz Vector 65 Occ=0.000000D+00 E= 1.919433D-02 MO Center= 9.1D-01, 5.9D-01, 4.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 313 0.254605 12 N pz 309 0.223761 12 N pz 126 0.219680 5 C s 429 0.207908 16 N pz 149 -0.195000 6 H s 342 -0.187079 13 O pz 425 0.182945 16 N pz 226 -0.179971 9 C pz 371 -0.178417 14 O pz 133 0.170918 5 C pz Vector 66 Occ=0.000000D+00 E= 7.400283D-02 MO Center= 1.5D-01, -1.3D-01, -4.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.911364 7 C s 130 -1.173031 5 C s 133 0.891367 5 C pz 527 -0.794171 21 H s 507 -0.784900 19 H s 172 0.453111 7 C pz 259 -0.390793 10 C pz 165 0.378543 7 C s 200 0.371482 8 C py 517 -0.370651 20 H s Vector 67 Occ=0.000000D+00 E= 8.935585D-02 MO Center= -4.6D-01, 1.8D-02, -2.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.855948 7 C s 133 4.385280 5 C pz 130 -3.875600 5 C s 517 -2.391323 20 H s 199 1.985377 8 C px 102 1.879088 4 C px 172 1.859894 7 C pz 131 -1.834907 5 C px 430 1.720844 16 N s 43 1.536579 2 N s Vector 68 Occ=0.000000D+00 E= 1.076775D-01 MO Center= -5.3D-01, 9.3D-01, -1.8D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.358696 7 C s 130 -4.300201 5 C s 149 2.781168 6 H s 314 -2.617047 12 N s 200 2.484203 8 C py 133 2.464922 5 C pz 131 2.294592 5 C px 229 -2.211758 9 C py 547 2.041738 23 H s 172 1.780424 7 C pz Vector 69 Occ=0.000000D+00 E= 1.130771D-01 MO Center= 5.7D-01, -5.1D-01, -6.8D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.747757 22 H s 287 5.318661 11 C py 103 -3.279170 4 C py 229 3.258359 9 C py 43 -2.485609 2 N s 286 -2.478118 11 C px 527 -2.326370 21 H s 547 -2.269596 23 H s 132 2.173896 5 C py 258 -2.106760 10 C py Vector 70 Occ=0.000000D+00 E= 1.142550D-01 MO Center= -1.6D+00, 1.1D-02, -1.3D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.550547 6 H s 131 3.147422 5 C px 517 -2.663410 20 H s 130 -2.220748 5 C s 430 2.122235 16 N s 169 1.687880 7 C s 507 1.664627 19 H s 256 -1.472835 10 C s 527 1.336551 21 H s 201 1.216749 8 C pz Vector 71 Occ=0.000000D+00 E= 1.287719D-01 MO Center= -4.6D-01, -3.6D-01, -6.0D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.503790 7 C s 430 1.176652 16 N s 130 -1.160226 5 C s 104 1.119998 4 C pz 314 0.943101 12 N s 199 0.824293 8 C px 286 0.776531 11 C px 43 0.699006 2 N s 257 -0.674076 10 C px 288 -0.665201 11 C pz Vector 72 Occ=0.000000D+00 E= 1.330353D-01 MO Center= -1.3D+00, 4.6D-01, -2.0D+00, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 5.134437 19 H s 527 -2.800923 21 H s 547 2.360163 23 H s 149 -2.173815 6 H s 131 -1.939579 5 C px 171 1.891973 7 C py 517 -1.827250 20 H s 169 -1.693136 7 C s 229 -1.548701 9 C py 200 -1.215698 8 C py Vector 73 Occ=0.000000D+00 E= 1.343545D-01 MO Center= -5.9D-02, -4.9D-01, -9.4D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.205198 22 H s 131 -4.385428 5 C px 527 4.315758 21 H s 517 -4.118048 20 H s 149 -3.340771 6 H s 287 2.763664 11 C py 170 2.392938 7 C px 286 -2.285512 11 C px 430 2.169032 16 N s 43 1.970335 2 N s Vector 74 Occ=0.000000D+00 E= 1.507055D-01 MO Center= 7.6D-01, -2.8D-01, 3.6D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.827643 10 C px 169 8.472815 7 C s 199 6.781129 8 C px 102 6.532161 4 C px 43 6.300736 2 N s 430 6.171798 16 N s 314 -5.600628 12 N s 130 -5.027402 5 C s 103 4.354044 4 C py 133 3.581954 5 C pz Vector 75 Occ=0.000000D+00 E= 1.559386D-01 MO Center= -8.6D-01, 2.8D-01, 2.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 -7.219831 5 C s 169 7.053659 7 C s 430 6.948102 16 N s 43 6.860227 2 N s 102 4.495934 4 C px 199 3.974129 8 C px 133 3.810690 5 C pz 256 -3.590365 10 C s 101 -3.298762 4 C s 198 -3.219836 8 C s Vector 76 Occ=0.000000D+00 E= 1.617585D-01 MO Center= -4.7D-01, 8.7D-02, -2.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.962384 7 C s 133 12.691648 5 C pz 130 -11.546066 5 C s 172 8.260587 7 C pz 199 6.118673 8 C px 102 6.073971 4 C px 131 -5.797362 5 C px 149 -4.984850 6 H s 430 4.678827 16 N s 43 4.641915 2 N s Vector 77 Occ=0.000000D+00 E= 1.711288D-01 MO Center= -4.6D-01, -1.6D-01, -8.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 5.046336 5 C py 171 -3.610689 7 C py 314 -2.533165 12 N s 527 2.291305 21 H s 229 -2.263608 9 C py 102 2.199909 4 C px 257 2.114892 10 C px 14 2.083844 1 O s 45 2.028598 2 N py 133 1.954217 5 C pz Vector 78 Occ=0.000000D+00 E= 1.730915D-01 MO Center= -6.1D-01, -3.3D-02, -2.7D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.760846 8 C py 430 -7.076717 16 N s 103 6.746181 4 C py 43 4.857889 2 N s 527 -4.612147 21 H s 132 -4.396296 5 C py 507 4.007526 19 H s 199 -3.969313 8 C px 537 3.669670 22 H s 171 3.452195 7 C py Vector 79 Occ=0.000000D+00 E= 1.874405D-01 MO Center= 2.0D-01, 1.4D-01, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.401115 7 C s 229 -3.967755 9 C py 200 3.004142 8 C py 537 -2.806129 22 H s 133 2.491576 5 C pz 430 -2.248287 16 N s 401 1.910945 15 O s 43 -1.864610 2 N s 288 1.690561 11 C pz 287 -1.629201 11 C py Vector 80 Occ=0.000000D+00 E= 1.882803D-01 MO Center= 6.4D-01, -1.5D-01, -6.0D-03, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.089725 7 C s 130 -8.044329 5 C s 133 6.159663 5 C pz 199 4.595611 8 C px 430 3.955702 16 N s 102 3.743253 4 C px 198 -3.531291 8 C s 256 -3.425010 10 C s 101 -3.404492 4 C s 172 3.421378 7 C pz Vector 81 Occ=0.000000D+00 E= 2.004711D-01 MO Center= 4.0D-01, 6.9D-01, -3.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.640778 12 N s 132 5.326119 5 C py 257 -4.857932 10 C px 229 4.748405 9 C py 287 3.575457 11 C py 343 -3.513714 13 O s 103 -3.488184 4 C py 169 3.400447 7 C s 228 3.381589 9 C px 537 2.860853 22 H s Vector 82 Occ=0.000000D+00 E= 2.036840D-01 MO Center= 4.5D-02, -1.6D-01, 4.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.499049 2 N s 169 -6.033405 7 C s 103 3.490831 4 C py 230 3.051182 9 C pz 14 -2.973471 1 O s 102 2.529735 4 C px 287 -2.535027 11 C py 517 2.541743 20 H s 132 2.397808 5 C py 72 -2.343116 3 O s Vector 83 Occ=0.000000D+00 E= 2.078284D-01 MO Center= -6.8D-01, 2.1D-02, -4.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.147276 7 C s 132 -3.695072 5 C py 133 3.226193 5 C pz 43 3.076444 2 N s 287 -2.932411 11 C py 259 -2.850351 10 C pz 527 -2.741814 21 H s 200 2.724716 8 C py 430 -2.661057 16 N s 229 -2.504052 9 C py Vector 84 Occ=0.000000D+00 E= 2.088918D-01 MO Center= 1.2D-01, -3.4D-01, -4.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.176029 7 C s 314 7.967027 12 N s 257 -5.566473 10 C px 133 5.364438 5 C pz 130 -4.302986 5 C s 131 -4.265578 5 C px 43 2.623539 2 N s 228 2.635535 9 C px 517 -2.521768 20 H s 170 2.424209 7 C px Vector 85 Occ=0.000000D+00 E= 2.179106D-01 MO Center= -1.6D-01, -6.9D-01, -3.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.864658 7 C s 130 -6.886637 5 C s 199 5.495243 8 C px 287 4.664356 11 C py 537 4.318717 22 H s 149 3.942166 6 H s 257 3.812666 10 C px 430 3.829995 16 N s 133 3.557259 5 C pz 517 -3.203543 20 H s Vector 86 Occ=0.000000D+00 E= 2.203951D-01 MO Center= -7.5D-01, -2.9D-01, -3.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 5.385931 5 C px 287 -4.742309 11 C py 430 -4.752282 16 N s 286 4.105726 11 C px 201 3.921792 8 C pz 149 3.511604 6 H s 537 -3.317598 22 H s 507 3.027877 19 H s 104 3.010124 4 C pz 132 -2.902835 5 C py Vector 87 Occ=0.000000D+00 E= 2.262238D-01 MO Center= -6.1D-01, 2.8D-01, -6.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.184027 7 C s 130 -10.726103 5 C s 172 5.403337 7 C pz 131 5.062942 5 C px 133 4.989293 5 C pz 198 -4.254544 8 C s 101 -3.719288 4 C s 227 -3.671938 9 C s 285 -3.634514 11 C s 201 3.503566 8 C pz Vector 88 Occ=0.000000D+00 E= 2.280131D-01 MO Center= -1.2D-01, -5.4D-01, -5.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 -6.255895 11 C py 537 -5.948763 22 H s 43 5.874039 2 N s 286 5.281268 11 C px 131 4.532901 5 C px 149 4.477106 6 H s 103 4.201586 4 C py 169 4.182274 7 C s 104 2.925091 4 C pz 257 -2.892880 10 C px Vector 89 Occ=0.000000D+00 E= 2.353885D-01 MO Center= 1.2D-01, -4.9D-01, 2.1D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 9.924651 12 N s 229 6.586262 9 C py 169 -6.015124 7 C s 259 -5.544899 10 C pz 257 -5.151330 10 C px 102 -5.117946 4 C px 430 4.811987 16 N s 200 -4.079530 8 C py 488 -3.680655 18 O s 372 -3.627793 14 O s Vector 90 Occ=0.000000D+00 E= 2.434810D-01 MO Center= 4.3D-01, 9.4D-02, -5.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.476384 7 C s 200 8.980568 8 C py 133 7.528972 5 C pz 430 -5.454595 16 N s 229 -5.086091 9 C py 130 -4.996304 5 C s 201 -4.798709 8 C pz 517 4.226195 20 H s 170 -3.666126 7 C px 258 3.657488 10 C py Vector 91 Occ=0.000000D+00 E= 2.454666D-01 MO Center= -2.1D-01, 5.5D-01, -4.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.124802 7 C s 201 5.408912 8 C pz 314 5.002634 12 N s 131 4.837811 5 C px 230 -4.814534 9 C pz 488 4.509740 18 O s 430 -4.281698 16 N s 130 -4.183368 5 C s 259 4.078517 10 C pz 517 3.962279 20 H s Vector 92 Occ=0.000000D+00 E= 2.468419D-01 MO Center= 3.3D-01, 3.7D-01, -3.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.413739 2 N s 314 6.521485 12 N s 131 -5.332704 5 C px 430 4.637889 16 N s 102 4.486752 4 C px 170 4.359674 7 C px 517 -3.997511 20 H s 200 -3.457383 8 C py 507 3.468356 19 H s 130 -3.360114 5 C s Vector 93 Occ=0.000000D+00 E= 2.516075D-01 MO Center= -8.8D-01, -2.8D-01, -1.1D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.978684 7 C s 130 -7.250170 5 C s 527 6.853218 21 H s 133 6.215601 5 C pz 14 -5.410127 1 O s 171 -4.938776 7 C py 43 4.811898 2 N s 72 4.811868 3 O s 172 4.753287 7 C pz 104 4.621101 4 C pz Vector 94 Occ=0.000000D+00 E= 2.535320D-01 MO Center= 3.2D-01, 3.9D-01, -2.4D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.898518 16 N s 316 7.550497 12 N py 343 -6.856329 13 O s 229 6.623461 9 C py 258 -6.216417 10 C py 200 -5.872871 8 C py 287 5.847813 11 C py 459 -5.833081 17 O s 133 -5.071098 5 C pz 372 5.061842 14 O s Vector 95 Occ=0.000000D+00 E= 2.564872D-01 MO Center= -3.2D-01, 8.4D-02, 1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.592898 7 C s 257 8.801008 10 C px 133 8.342930 5 C pz 199 7.763945 8 C px 43 -6.204084 2 N s 103 -5.718911 4 C py 314 -5.489582 12 N s 229 5.412968 9 C py 149 5.153839 6 H s 130 -4.908259 5 C s Vector 96 Occ=0.000000D+00 E= 2.609454D-01 MO Center= 6.0D-01, -7.1D-01, -3.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.740068 12 N s 169 -8.018680 7 C s 537 -6.360974 22 H s 287 -5.505513 11 C py 430 5.302742 16 N s 200 -4.251869 8 C py 488 -4.178064 18 O s 199 3.882401 8 C px 228 -3.696446 9 C px 372 -3.492367 14 O s Vector 97 Occ=0.000000D+00 E= 2.639746D-01 MO Center= -1.3D-01, 1.6D-01, -3.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.921698 7 C s 257 -11.648815 10 C px 131 10.482235 5 C px 228 10.506438 9 C px 314 9.431919 12 N s 133 8.887367 5 C pz 286 8.114808 11 C px 102 -6.457222 4 C px 199 -6.016679 8 C px 72 5.755982 3 O s Vector 98 Occ=0.000000D+00 E= 2.730811D-01 MO Center= -4.2D-01, -3.5D-03, -4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.822421 7 C s 130 -9.237065 5 C s 103 -6.851419 4 C py 172 6.231378 7 C pz 314 -5.074243 12 N s 287 4.734459 11 C py 133 4.581081 5 C pz 104 4.197745 4 C pz 201 4.179826 8 C pz 488 -4.143673 18 O s Vector 99 Occ=0.000000D+00 E= 2.794892D-01 MO Center= -6.2D-01, 4.2D-01, -9.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.247623 16 N s 200 -11.291394 8 C py 43 -9.161115 2 N s 103 -8.980632 4 C py 199 7.721499 8 C px 459 -5.544338 17 O s 169 4.733007 7 C s 132 4.632804 5 C py 14 4.193913 1 O s 130 -3.647622 5 C s Vector 100 Occ=0.000000D+00 E= 2.835932D-01 MO Center= -3.1D-01, 1.3D-01, -6.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.369971 7 C s 316 -7.950732 12 N py 132 -6.669594 5 C py 343 5.875028 13 O s 372 -5.646881 14 O s 131 -5.557272 5 C px 133 5.548647 5 C pz 200 5.419027 8 C py 130 -5.358216 5 C s 172 5.210423 7 C pz Vector 101 Occ=0.000000D+00 E= 2.861496D-01 MO Center= -7.4D-01, -3.2D-01, -2.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 42.614675 7 C s 130 -23.182421 5 C s 43 22.945966 2 N s 133 21.296796 5 C pz 430 17.501903 16 N s 102 11.863207 4 C px 199 11.176266 8 C px 172 10.700771 7 C pz 256 -9.973729 10 C s 103 9.247018 4 C py Vector 102 Occ=0.000000D+00 E= 2.927793D-01 MO Center= -3.5D-01, -7.2D-02, -5.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.475877 7 C s 43 8.105903 2 N s 314 -7.685999 12 N s 14 -6.466582 1 O s 103 6.435283 4 C py 45 -5.102409 2 N py 372 4.442548 14 O s 257 4.365738 10 C px 286 4.354651 11 C px 229 4.248297 9 C py Vector 103 Occ=0.000000D+00 E= 2.941032D-01 MO Center= -6.7D-01, -6.9D-01, -6.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.011913 7 C s 133 11.030592 5 C pz 314 -10.544723 12 N s 43 -9.685103 2 N s 103 -9.139485 4 C py 257 7.214320 10 C px 200 -6.226560 8 C py 199 6.074586 8 C px 132 6.019961 5 C py 459 -5.397146 17 O s Vector 104 Occ=0.000000D+00 E= 2.971625D-01 MO Center= 6.2D-01, -1.5D-01, 9.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -17.072173 12 N s 43 15.787258 2 N s 257 15.375894 10 C px 103 11.619651 4 C py 104 9.152289 4 C pz 102 8.905591 4 C px 259 8.272590 10 C pz 287 -7.079255 11 C py 343 7.009353 13 O s 258 6.746225 10 C py Vector 105 Occ=0.000000D+00 E= 3.012330D-01 MO Center= -1.6D-01, -2.1D-01, -2.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.485265 10 C px 430 13.620486 16 N s 314 -12.388137 12 N s 199 10.666734 8 C px 102 8.131225 4 C px 43 7.311886 2 N s 286 -7.054697 11 C px 133 6.805586 5 C pz 169 6.298722 7 C s 488 -5.957777 18 O s Vector 106 Occ=0.000000D+00 E= 3.047494D-01 MO Center= -3.3D-01, -6.0D-01, -3.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.929623 7 C s 133 16.030394 5 C pz 130 -11.674195 5 C s 102 9.983861 4 C px 44 -9.148892 2 N px 72 -8.254048 3 O s 14 5.628157 1 O s 200 5.064446 8 C py 199 4.947846 8 C px 43 4.714530 2 N s Vector 107 Occ=0.000000D+00 E= 3.116685D-01 MO Center= 2.7D-01, 9.0D-02, 4.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.467095 12 N s 43 -12.077272 2 N s 257 -11.638355 10 C px 169 8.648648 7 C s 200 7.999920 8 C py 103 -7.511650 4 C py 430 -7.519690 16 N s 102 -6.504949 4 C px 133 6.364932 5 C pz 132 -5.830062 5 C py Vector 108 Occ=0.000000D+00 E= 3.172867D-01 MO Center= -3.6D-01, -1.8D-01, 2.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.187204 16 N s 200 -10.762914 8 C py 286 9.910168 11 C px 199 9.564868 8 C px 488 -8.966241 18 O s 258 -8.414025 10 C py 316 8.442409 12 N py 102 -8.316019 4 C px 43 -7.647243 2 N s 72 7.434757 3 O s Vector 109 Occ=0.000000D+00 E= 3.239056D-01 MO Center= -1.8D-01, -1.3D-01, -3.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.985669 7 C s 430 18.873014 16 N s 130 -12.661162 5 C s 199 10.862770 8 C px 133 9.457791 5 C pz 102 9.402630 4 C px 131 -8.337543 5 C px 200 -7.744428 8 C py 172 6.074633 7 C pz 256 -5.331837 10 C s Vector 110 Occ=0.000000D+00 E= 3.294075D-01 MO Center= -5.1D-01, -7.6D-02, -2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.083907 5 C py 200 -6.587365 8 C py 103 -6.493246 4 C py 43 -6.410950 2 N s 459 -5.891124 17 O s 14 5.861718 1 O s 431 5.248256 16 N px 316 -5.037159 12 N py 372 -4.867501 14 O s 228 4.815284 9 C px Vector 111 Occ=0.000000D+00 E= 3.316756D-01 MO Center= -8.1D-02, -9.8D-02, -1.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.976211 7 C s 43 16.808220 2 N s 130 -10.998315 5 C s 133 8.202857 5 C pz 199 7.763002 8 C px 172 5.555742 7 C pz 316 5.521148 12 N py 103 5.174455 4 C py 256 -5.013785 10 C s 228 -4.984004 9 C px Vector 112 Occ=0.000000D+00 E= 3.389364D-01 MO Center= 3.4D-01, 4.0D-01, -2.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 9.671585 16 N s 169 9.163572 7 C s 199 7.484413 8 C px 229 6.906307 9 C py 258 -6.302078 10 C py 130 -6.126723 5 C s 200 -5.529412 8 C py 316 5.357669 12 N py 343 -4.957826 13 O s 459 -4.599260 17 O s Vector 113 Occ=0.000000D+00 E= 3.455789D-01 MO Center= 1.2D-01, -2.8D-02, 1.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.968229 7 C s 430 7.937128 16 N s 133 6.676824 5 C pz 104 -4.387744 4 C pz 200 -4.187171 8 C py 286 4.018821 11 C px 201 -3.717903 8 C pz 102 -3.515288 4 C px 130 -3.478754 5 C s 314 3.324880 12 N s Vector 114 Occ=0.000000D+00 E= 3.526148D-01 MO Center= 9.2D-01, 5.8D-04, 8.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 8.914242 12 N s 430 7.057191 16 N s 169 6.807945 7 C s 132 -6.129467 5 C py 372 -5.465294 14 O s 488 -5.130789 18 O s 43 -4.938898 2 N s 316 -4.496268 12 N py 130 -4.441670 5 C s 133 4.063096 5 C pz Vector 115 Occ=0.000000D+00 E= 3.537364D-01 MO Center= 2.6D-01, -1.8D-01, 3.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.930789 7 C s 133 11.896319 5 C pz 228 8.357422 9 C px 130 -6.855497 5 C s 316 -6.091490 12 N py 102 5.644532 4 C px 200 5.590976 8 C py 229 -5.195088 9 C py 488 5.215484 18 O s 431 5.189419 16 N px Vector 116 Occ=0.000000D+00 E= 3.564507D-01 MO Center= 1.9D-01, 5.5D-01, 3.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.076154 16 N s 169 9.269736 7 C s 314 7.134887 12 N s 43 6.458363 2 N s 257 -6.485183 10 C px 130 -5.855174 5 C s 228 5.699927 9 C px 259 -4.806723 10 C pz 133 4.568397 5 C pz 229 4.428254 9 C py Vector 117 Occ=0.000000D+00 E= 3.649723D-01 MO Center= -5.2D-01, 1.5D-01, 3.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.815661 16 N s 200 -7.959924 8 C py 43 -6.101424 2 N s 104 -5.887429 4 C pz 229 5.817451 9 C py 171 5.716948 7 C py 258 -5.397161 10 C py 287 5.400259 11 C py 103 -5.353313 4 C py 201 5.335279 8 C pz Vector 118 Occ=0.000000D+00 E= 3.694118D-01 MO Center= -3.9D-01, -1.8D-01, 3.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 13.055775 5 C py 43 10.905495 2 N s 430 -9.865177 16 N s 431 8.122666 16 N px 199 -7.524961 8 C px 488 7.494531 18 O s 257 -7.234129 10 C px 169 -6.917004 7 C s 432 6.340162 16 N py 228 5.553003 9 C px Vector 119 Occ=0.000000D+00 E= 3.732700D-01 MO Center= 1.6D-01, -4.7D-01, -6.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.958209 2 N s 169 12.145680 7 C s 102 11.229935 4 C px 314 10.656290 12 N s 130 -10.530065 5 C s 103 8.616110 4 C py 256 -7.619788 10 C s 72 -7.315857 3 O s 287 -6.961185 11 C py 430 6.958463 16 N s Vector 120 Occ=0.000000D+00 E= 3.758001D-01 MO Center= -4.8D-01, -1.7D-01, 6.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 9.103272 16 N s 132 -7.327043 5 C py 43 6.305209 2 N s 229 -5.776472 9 C py 44 5.745866 2 N px 14 -5.376341 1 O s 103 4.573864 4 C py 286 4.245771 11 C px 45 -4.057014 2 N py 130 -3.747661 5 C s Vector 121 Occ=0.000000D+00 E= 3.823905D-01 MO Center= 2.3D-01, 1.0D-01, -4.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.714042 7 C s 172 3.717813 7 C pz 430 -3.699565 16 N s 516 -3.618140 20 H s 286 -3.580982 11 C px 223 3.543449 9 C s 317 -3.332842 12 N pz 259 2.893112 10 C pz 431 2.883560 16 N px 130 -2.856766 5 C s Vector 122 Occ=0.000000D+00 E= 3.897834D-01 MO Center= 3.7D-01, -1.7D-01, 2.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 6.019783 11 C py 430 5.472031 16 N s 169 5.046665 7 C s 132 4.507862 5 C py 130 -4.342130 5 C s 229 4.335232 9 C py 258 -4.282341 10 C py 537 4.137651 22 H s 104 4.008307 4 C pz 288 -4.001802 11 C pz Vector 123 Occ=0.000000D+00 E= 3.934698D-01 MO Center= -8.1D-01, -3.0D-01, -3.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.220107 7 C s 131 -6.531931 5 C px 132 -5.954846 5 C py 200 5.233423 8 C py 149 -5.115953 6 H s 133 4.597801 5 C pz 148 -3.509008 6 H s 43 -3.215022 2 N s 44 2.823825 2 N px 165 2.672410 7 C s Vector 124 Occ=0.000000D+00 E= 4.002243D-01 MO Center= 1.9D-01, -1.0D-01, 3.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.241779 7 C s 130 -6.894941 5 C s 287 5.311642 11 C py 133 4.966377 5 C pz 131 4.807296 5 C px 537 4.146237 22 H s 285 -4.061104 11 C s 230 -3.659845 9 C pz 257 3.639007 10 C px 201 3.426048 8 C pz Vector 125 Occ=0.000000D+00 E= 4.066941D-01 MO Center= -2.7D-01, 6.9D-01, 2.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 9.562287 5 C py 169 8.341152 7 C s 43 7.498348 2 N s 287 6.276207 11 C py 229 5.851136 9 C py 103 -5.540640 4 C py 316 5.328623 12 N py 133 4.674458 5 C pz 488 -4.329932 18 O s 200 -4.274266 8 C py Vector 126 Occ=0.000000D+00 E= 4.087788D-01 MO Center= 3.2D-01, 3.8D-01, 1.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.531818 7 C s 130 -10.010914 5 C s 133 9.186746 5 C pz 229 -8.949859 9 C py 200 7.352705 8 C py 259 -6.038785 10 C pz 316 -5.252198 12 N py 230 4.896263 9 C pz 258 4.637933 10 C py 44 -4.552970 2 N px Vector 127 Occ=0.000000D+00 E= 4.101783D-01 MO Center= -3.1D-01, 3.2D-01, -1.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 6.487146 5 C px 102 -4.548167 4 C px 171 -4.326651 7 C py 44 4.234775 2 N px 286 4.111416 11 C px 14 -3.906947 1 O s 72 3.826581 3 O s 488 -3.585632 18 O s 149 3.342674 6 H s 169 -3.306833 7 C s Vector 128 Occ=0.000000D+00 E= 4.131778D-01 MO Center= 1.9D-02, -8.1D-02, -2.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.920894 7 C s 286 8.800300 11 C px 199 7.136898 8 C px 104 6.435040 4 C pz 431 -4.941399 16 N px 130 -4.704146 5 C s 102 -4.678946 4 C px 537 -4.542694 22 H s 401 -4.061133 15 O s 43 3.655365 2 N s Vector 129 Occ=0.000000D+00 E= 4.172257D-01 MO Center= 1.6D-01, 5.0D-01, 3.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 11.723824 5 C px 286 11.381649 11 C px 102 -9.855585 4 C px 199 -9.323456 8 C px 169 8.926868 7 C s 257 -8.623951 10 C px 228 7.874899 9 C px 316 6.701453 12 N py 44 6.658575 2 N px 72 6.031079 3 O s Vector 130 Occ=0.000000D+00 E= 4.208855D-01 MO Center= -4.9D-01, -1.0D-01, -8.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.577063 7 C s 130 -11.353640 5 C s 430 7.215208 16 N s 172 6.313839 7 C pz 259 -5.231761 10 C pz 101 -4.964671 4 C s 131 4.776176 5 C px 198 -4.762738 8 C s 43 4.722469 2 N s 256 -4.627840 10 C s Vector 131 Occ=0.000000D+00 E= 4.318815D-01 MO Center= -2.6D-01, 1.1D+00, 2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 12.431513 8 C px 228 -10.405179 9 C px 133 9.665302 5 C pz 201 -9.266397 8 C pz 257 9.210924 10 C px 102 7.668836 4 C px 286 -6.942020 11 C px 431 -6.628410 16 N px 230 5.694238 9 C pz 131 -5.144721 5 C px Vector 132 Occ=0.000000D+00 E= 4.336242D-01 MO Center= -2.7D-01, 2.9D-01, -2.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.163271 7 C s 316 -6.870873 12 N py 130 -5.729603 5 C s 433 5.662971 16 N pz 43 5.487965 2 N s 102 5.081998 4 C px 229 -4.713070 9 C py 258 4.723468 10 C py 517 -4.364939 20 H s 133 4.200256 5 C pz Vector 133 Occ=0.000000D+00 E= 4.356777D-01 MO Center= 8.7D-01, 7.0D-02, 3.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 -9.272041 12 N py 200 8.500305 8 C py 430 -7.812246 16 N s 132 -7.045296 5 C py 44 6.790374 2 N px 169 -6.367787 7 C s 258 6.095426 10 C py 343 5.423702 13 O s 229 -5.150753 9 C py 103 5.114632 4 C py Vector 134 Occ=0.000000D+00 E= 4.371480D-01 MO Center= -4.7D-01, -2.3D-01, -1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 13.566757 8 C py 132 -11.152327 5 C py 432 -9.718444 16 N py 103 8.581391 4 C py 104 8.451975 4 C pz 169 6.069587 7 C s 130 -5.957838 5 C s 102 5.295319 4 C px 288 -5.052310 11 C pz 228 4.933401 9 C px Vector 135 Occ=0.000000D+00 E= 4.401263D-01 MO Center= 3.7D-01, -2.3D-01, -1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.023269 7 C s 102 11.703939 4 C px 199 11.138729 8 C px 130 -10.231664 5 C s 259 9.750066 10 C pz 230 -9.252713 9 C pz 201 9.197646 8 C pz 257 8.747187 10 C px 44 -8.400674 2 N px 430 7.572398 16 N s Vector 136 Occ=0.000000D+00 E= 4.424981D-01 MO Center= -5.1D-01, 9.6D-01, 1.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 8.778355 23 H s 257 8.720473 10 C px 229 8.138557 9 C py 286 -8.036290 11 C px 401 -6.795936 15 O s 199 6.511143 8 C px 102 6.358536 4 C px 228 -6.076229 9 C px 200 -5.494455 8 C py 131 -4.931993 5 C px Vector 137 Occ=0.000000D+00 E= 4.473233D-01 MO Center= 2.3D-01, -3.1D-01, 2.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.524491 10 C px 287 -7.855348 11 C py 103 7.583321 4 C py 315 -5.865056 12 N px 169 -5.297078 7 C s 228 -4.835261 9 C px 104 4.741560 4 C pz 314 4.695489 12 N s 200 -4.623262 8 C py 401 4.620261 15 O s Vector 138 Occ=0.000000D+00 E= 4.497334D-01 MO Center= 5.2D-01, -1.3D-01, 8.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.950315 7 C s 130 -10.704822 5 C s 286 9.013538 11 C px 103 -8.964397 4 C py 133 8.757925 5 C pz 132 8.365789 5 C py 287 8.251317 11 C py 316 7.875076 12 N py 43 7.389003 2 N s 314 -6.994026 12 N s Vector 139 Occ=0.000000D+00 E= 4.589757D-01 MO Center= 2.0D-03, -6.2D-01, 8.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -10.581931 7 C s 132 10.474066 5 C py 229 8.720198 9 C py 287 8.529229 11 C py 45 7.920705 2 N py 258 -7.768586 10 C py 103 -7.667449 4 C py 257 6.704371 10 C px 14 6.662844 1 O s 315 -6.144300 12 N px Vector 140 Occ=0.000000D+00 E= 4.606195D-01 MO Center= 2.3D-01, -5.7D-01, 2.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 258 7.255217 10 C py 316 -6.442650 12 N py 169 -5.873833 7 C s 45 5.625224 2 N py 401 -5.558061 15 O s 228 4.927746 9 C px 132 4.679773 5 C py 431 4.680995 16 N px 343 4.382485 13 O s 97 -4.095905 4 C s Vector 141 Occ=0.000000D+00 E= 4.645668D-01 MO Center= -7.5D-02, -6.1D-02, 1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 14.076926 5 C py 286 -7.553533 11 C px 316 -7.221408 12 N py 44 -7.116763 2 N px 200 -6.556379 8 C py 104 6.198579 4 C pz 430 -6.103952 16 N s 343 5.736540 13 O s 432 5.703825 16 N py 46 -5.620289 2 N pz Vector 142 Occ=0.000000D+00 E= 4.733276D-01 MO Center= 4.8D-01, -3.7D-02, 2.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 -9.996311 15 O s 257 9.475001 10 C px 169 -8.712104 7 C s 44 -8.126898 2 N px 546 8.024653 23 H s 228 -7.586716 9 C px 315 -7.528545 12 N px 97 6.568506 4 C s 102 6.263074 4 C px 286 -5.883846 11 C px Vector 143 Occ=0.000000D+00 E= 4.766334D-01 MO Center= -8.6D-02, -5.0D-01, -2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.603288 7 C s 43 10.645345 2 N s 130 -10.056256 5 C s 430 9.695535 16 N s 133 7.636349 5 C pz 14 -6.903542 1 O s 252 -6.661005 10 C s 228 6.468199 9 C px 45 -6.071555 2 N py 287 5.603977 11 C py Vector 144 Occ=0.000000D+00 E= 4.859797D-01 MO Center= -8.3D-02, 1.1D+00, 1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 10.407333 8 C px 200 -9.803525 8 C py 194 8.854120 8 C s 432 8.818416 16 N py 430 8.561924 16 N s 169 7.421171 7 C s 431 -7.300359 16 N px 228 -6.267831 9 C px 546 -5.455560 23 H s 133 5.421339 5 C pz Vector 145 Occ=0.000000D+00 E= 4.963983D-01 MO Center= 5.9D-01, 1.1D-01, 1.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 12.027989 11 C px 102 -10.105266 4 C px 257 -8.812068 10 C px 200 -8.348218 8 C py 229 8.251532 9 C py 258 -8.184277 10 C py 316 7.992644 12 N py 132 7.860688 5 C py 287 6.978713 11 C py 44 6.800260 2 N px Vector 146 Occ=0.000000D+00 E= 5.014874D-01 MO Center= 2.4D-01, 1.1D-01, 1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.935962 7 C s 314 13.895452 12 N s 130 -11.089393 5 C s 43 9.700368 2 N s 133 8.011588 5 C pz 228 7.849861 9 C px 372 -7.768476 14 O s 257 -6.853338 10 C px 343 -5.931662 13 O s 102 5.445071 4 C px Vector 147 Occ=0.000000D+00 E= 5.059971D-01 MO Center= 1.8D-01, -7.7D-01, -1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 24.989776 2 N s 314 14.358348 12 N s 257 -12.555731 10 C px 132 9.317243 5 C py 72 -8.759143 3 O s 229 8.431044 9 C py 287 8.249284 11 C py 315 8.028535 12 N px 343 -7.843686 13 O s 258 -7.172564 10 C py Vector 148 Occ=0.000000D+00 E= 5.155366D-01 MO Center= 3.8D-01, 2.7D-02, 4.1D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 23.996268 12 N s 169 20.649517 7 C s 43 -13.719683 2 N s 430 -13.472611 16 N s 133 11.032034 5 C pz 257 -10.891465 10 C px 130 -9.686606 5 C s 200 9.625189 8 C py 372 -8.904830 14 O s 459 7.859385 17 O s Vector 149 Occ=0.000000D+00 E= 5.301885D-01 MO Center= -1.1D+00, 2.0D-01, -1.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.100613 7 C s 430 16.794021 16 N s 199 14.766464 8 C px 200 -14.326794 8 C py 257 11.197824 10 C px 133 9.709890 5 C pz 431 -9.453096 16 N px 432 9.231171 16 N py 287 -8.568730 11 C py 228 -7.779046 9 C px Vector 150 Occ=0.000000D+00 E= 5.329486D-01 MO Center= 5.3D-01, -8.7D-01, 2.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.584529 2 N s 72 -8.467601 3 O s 131 5.816909 5 C px 316 5.645095 12 N py 343 -5.295507 13 O s 314 5.210226 12 N s 287 -4.852983 11 C py 44 -4.208039 2 N px 286 4.196761 11 C px 223 4.057362 9 C s Vector 151 Occ=0.000000D+00 E= 5.385676D-01 MO Center= -3.4D-01, 8.4D-01, 1.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.717632 2 N s 430 -14.757054 16 N s 132 8.925112 5 C py 488 7.758654 18 O s 14 -7.548613 1 O s 459 6.415159 17 O s 169 5.892416 7 C s 126 -5.726605 5 C s 97 3.916508 4 C s 402 3.828888 15 O px Vector 152 Occ=0.000000D+00 E= 5.493475D-01 MO Center= -9.8D-02, -1.6D-01, 2.7D-04, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 23.977636 2 N s 314 -17.994758 12 N s 430 -17.289090 16 N s 169 16.838536 7 C s 257 13.437746 10 C px 103 12.816267 4 C py 372 12.403320 14 O s 102 11.928596 4 C px 401 10.933231 15 O s 14 -10.386302 1 O s Vector 153 Occ=0.000000D+00 E= 5.641631D-01 MO Center= 7.5D-01, 2.6D-01, 3.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 21.986121 12 N s 169 -15.266022 7 C s 430 -13.975127 16 N s 257 -13.142378 10 C px 343 -12.272427 13 O s 126 12.089871 5 C s 199 -9.171664 8 C px 133 -8.250209 5 C pz 102 -7.873630 4 C px 252 -7.288273 10 C s Vector 154 Occ=0.000000D+00 E= 5.708513D-01 MO Center= -6.6D-01, 4.2D-01, -6.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 22.455983 16 N s 488 -17.426280 18 O s 314 13.458494 12 N s 43 -11.168565 2 N s 169 -10.755982 7 C s 200 -10.746389 8 C py 281 -10.082037 11 C s 229 8.795346 9 C py 258 -7.869135 10 C py 103 -7.437356 4 C py Vector 155 Occ=0.000000D+00 E= 5.783792D-01 MO Center= -6.0D-01, -9.3D-01, -8.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 32.954066 2 N s 72 -17.218925 3 O s 103 14.757184 4 C py 102 11.832479 4 C px 44 -8.908847 2 N px 281 -8.633269 11 C s 130 -6.611272 5 C s 287 -6.420546 11 C py 256 -5.727044 10 C s 459 -5.751398 17 O s Vector 156 Occ=0.000000D+00 E= 5.826260D-01 MO Center= -7.1D-02, 4.1D-01, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 26.297445 16 N s 199 14.414420 8 C px 200 -13.337709 8 C py 169 12.091189 7 C s 488 -11.483023 18 O s 257 9.400129 10 C px 130 -8.025893 5 C s 223 -7.875918 9 C s 431 -7.723942 16 N px 281 6.245271 11 C s Vector 157 Occ=0.000000D+00 E= 5.909859D-01 MO Center= 3.6D-01, -1.7D-01, -1.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 26.158669 16 N s 459 -12.829933 17 O s 372 -12.345506 14 O s 169 11.665704 7 C s 14 -10.948986 1 O s 200 -10.272343 8 C py 72 10.062476 3 O s 343 10.100074 13 O s 316 -9.989708 12 N py 199 8.976023 8 C px Vector 158 Occ=0.000000D+00 E= 5.988887D-01 MO Center= -6.9D-01, 1.2D-01, -6.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.492206 7 C s 459 -20.784207 17 O s 133 15.322675 5 C pz 430 12.205857 16 N s 431 12.191038 16 N px 14 -12.015432 1 O s 488 10.696950 18 O s 432 10.461978 16 N py 257 -10.004497 10 C px 228 9.214707 9 C px Vector 159 Occ=0.000000D+00 E= 6.028932D-01 MO Center= -5.9D-01, -2.9D-01, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.063560 18 O s 72 9.227386 3 O s 430 -8.468090 16 N s 314 -7.143656 12 N s 343 5.751988 13 O s 194 5.634684 8 C s 43 -5.489853 2 N s 431 5.372952 16 N px 126 5.216903 5 C s 223 5.193857 9 C s Vector 160 Occ=0.000000D+00 E= 6.067976D-01 MO Center= 2.0D-01, -1.9D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.326778 7 C s 430 18.647268 16 N s 126 14.904728 5 C s 43 13.376966 2 N s 314 -12.853027 12 N s 130 -12.666960 5 C s 343 11.122883 13 O s 257 10.580832 10 C px 199 9.345007 8 C px 133 9.011312 5 C pz Vector 161 Occ=0.000000D+00 E= 6.159113D-01 MO Center= -4.9D-01, -3.7D-01, -9.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 12.852883 2 N px 286 12.565801 11 C px 343 -12.263418 13 O s 132 -12.200228 5 C py 316 11.819638 12 N py 72 10.608136 3 O s 169 10.544252 7 C s 14 -10.486200 1 O s 430 8.860553 16 N s 102 -7.510798 4 C px Vector 162 Occ=0.000000D+00 E= 6.211630D-01 MO Center= 6.8D-01, 1.9D-01, 4.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 19.991187 12 N py 459 -19.415089 17 O s 372 19.053199 14 O s 343 -16.780323 13 O s 430 14.376059 16 N s 258 -11.506989 10 C py 200 -11.245053 8 C py 132 10.928843 5 C py 103 -10.477754 4 C py 287 9.875821 11 C py Vector 163 Occ=0.000000D+00 E= 6.385481D-01 MO Center= -4.6D-01, -1.0D+00, -4.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 19.435306 1 O s 44 -17.652173 2 N px 72 -17.504323 3 O s 45 8.585904 2 N py 132 8.531784 5 C py 286 -7.850170 11 C px 430 -7.829714 16 N s 316 -7.367319 12 N py 46 -7.192189 2 N pz 223 -6.250296 9 C s Vector 164 Occ=0.000000D+00 E= 6.407911D-01 MO Center= -1.3D-01, -2.1D-01, -3.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.052188 7 C s 72 -7.623655 3 O s 257 7.111936 10 C px 488 -6.542963 18 O s 43 6.460882 2 N s 430 6.344630 16 N s 199 5.844043 8 C px 126 -5.795851 5 C s 314 -5.491284 12 N s 165 5.370559 7 C s Vector 165 Occ=0.000000D+00 E= 6.456040D-01 MO Center= 1.9D-01, 3.5D-01, -5.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -17.357093 18 O s 459 16.125125 17 O s 372 14.464739 14 O s 431 -12.838130 16 N px 316 12.263920 12 N py 343 -10.653609 13 O s 228 -9.526823 9 C px 432 -9.070582 16 N py 433 -7.720333 16 N pz 169 7.440085 7 C s Vector 166 Occ=0.000000D+00 E= 6.569410D-01 MO Center= 3.4D-02, -5.9D-01, -2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.369621 7 C s 72 -11.502926 3 O s 133 10.613038 5 C pz 43 10.251642 2 N s 102 10.229595 4 C px 44 -9.826700 2 N px 316 -9.515772 12 N py 130 -8.311832 5 C s 372 -7.570928 14 O s 343 7.422230 13 O s Vector 167 Occ=0.000000D+00 E= 6.646937D-01 MO Center= -1.0D+00, -1.6D-01, -1.3D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.462055 7 C s 459 10.288622 17 O s 430 -8.906728 16 N s 165 8.054155 7 C s 43 -7.797051 2 N s 252 -7.119830 10 C s 200 6.959758 8 C py 431 -6.695279 16 N px 194 6.166866 8 C s 103 -6.061197 4 C py Vector 168 Occ=0.000000D+00 E= 6.658034D-01 MO Center= -1.0D+00, -2.8D-01, -5.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.957721 2 N s 97 -14.031500 4 C s 14 -10.967872 1 O s 488 -9.133196 18 O s 431 -7.684311 16 N px 44 7.273896 2 N px 459 7.167493 17 O s 103 7.052639 4 C py 132 -7.006067 5 C py 194 5.650035 8 C s Vector 169 Occ=0.000000D+00 E= 6.751346D-01 MO Center= -7.3D-01, 4.0D-01, -1.4D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.117746 7 C s 169 10.007626 7 C s 223 -8.896401 9 C s 133 7.784756 5 C pz 194 7.367399 8 C s 459 6.896490 17 O s 431 -6.452324 16 N px 130 -5.979813 5 C s 488 -5.925098 18 O s 14 5.084870 1 O s Vector 170 Occ=0.000000D+00 E= 6.771379D-01 MO Center= -6.0D-01, -2.5D-01, -1.2D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.690130 7 C s 133 8.501655 5 C pz 130 -8.076350 5 C s 430 7.105603 16 N s 199 5.818963 8 C px 165 5.654639 7 C s 44 -4.940790 2 N px 72 -4.700435 3 O s 102 4.690519 4 C px 459 -4.349623 17 O s Vector 171 Occ=0.000000D+00 E= 6.868566D-01 MO Center= 4.3D-01, 4.9D-01, -1.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 8.964547 10 C s 194 -8.025323 8 C s 430 6.458173 16 N s 314 -6.318265 12 N s 131 -4.302502 5 C px 431 4.089355 16 N px 126 3.998966 5 C s 315 3.828117 12 N px 432 -3.142433 16 N py 281 3.073061 11 C s Vector 172 Occ=0.000000D+00 E= 6.903588D-01 MO Center= -4.1D-01, 2.0D-01, -5.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 14.496153 16 N s 316 12.021356 12 N py 286 10.540940 11 C px 488 -10.362926 18 O s 343 -10.156217 13 O s 44 9.990152 2 N px 72 9.537886 3 O s 199 8.339295 8 C px 14 -8.142399 1 O s 169 7.800430 7 C s Vector 173 Occ=0.000000D+00 E= 6.944681D-01 MO Center= -4.1D-01, 7.4D-01, -5.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.915018 7 C s 130 -10.120023 5 C s 72 -9.049017 3 O s 102 9.071950 4 C px 430 8.945857 16 N s 199 8.775351 8 C px 431 -8.608292 16 N px 44 -8.329456 2 N px 488 -8.222346 18 O s 314 8.005390 12 N s Vector 174 Occ=0.000000D+00 E= 7.078962D-01 MO Center= 2.5D-02, 3.6D-01, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.076400 12 N s 126 6.860031 5 C s 252 -5.756253 10 C s 432 5.110690 16 N py 43 -4.896110 2 N s 343 -4.882422 13 O s 194 4.840324 8 C s 229 4.511207 9 C py 165 -4.383809 7 C s 459 -3.681988 17 O s Vector 175 Occ=0.000000D+00 E= 7.188991D-01 MO Center= -1.3D-01, 1.3D-01, -1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -9.908367 12 N s 257 9.256603 10 C px 252 9.038425 10 C s 194 8.231108 8 C s 132 7.418140 5 C py 199 7.032146 8 C px 126 -6.510367 5 C s 228 -6.421899 9 C px 372 6.320084 14 O s 223 -6.266729 9 C s Vector 176 Occ=0.000000D+00 E= 7.288610D-01 MO Center= -2.3D-01, -1.4D-01, -6.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 27.899342 7 C s 126 -14.244697 5 C s 130 -12.189398 5 C s 165 12.054943 7 C s 133 8.837978 5 C pz 97 8.634321 4 C s 102 7.799454 4 C px 316 -6.138751 12 N py 172 5.877597 7 C pz 148 5.280580 6 H s Vector 177 Occ=0.000000D+00 E= 7.319793D-01 MO Center= 2.3D-01, 1.9D-01, 1.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.874672 12 N s 546 7.452128 23 H s 252 -7.287846 10 C s 372 -4.436092 14 O s 401 -4.394945 15 O s 459 -4.405433 17 O s 126 4.034020 5 C s 343 -3.959844 13 O s 44 -3.900342 2 N px 257 -3.670372 10 C px Vector 178 Occ=0.000000D+00 E= 7.394649D-01 MO Center= -2.8D-01, -1.1D-01, -6.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.606234 7 C s 130 -11.366599 5 C s 43 9.688790 2 N s 133 9.181786 5 C pz 165 7.248062 7 C s 430 7.097761 16 N s 172 6.400831 7 C pz 198 -6.201123 8 C s 459 -5.752291 17 O s 223 -5.396021 9 C s Vector 179 Occ=0.000000D+00 E= 7.480730D-01 MO Center= -1.9D-01, 1.7D-01, 2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.525582 5 C s 252 11.623236 10 C s 281 -8.991087 11 C s 131 -8.615741 5 C px 546 -7.716726 23 H s 314 -6.730705 12 N s 194 -5.995665 8 C s 287 5.992017 11 C py 343 5.605732 13 O s 430 5.382694 16 N s Vector 180 Occ=0.000000D+00 E= 7.589385D-01 MO Center= -6.0D-02, 7.9D-01, -2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 12.576298 23 H s 200 10.003552 8 C py 401 -10.045659 15 O s 223 8.501387 9 C s 169 6.206879 7 C s 316 -5.709322 12 N py 194 5.155651 8 C s 130 -5.032737 5 C s 132 -5.033250 5 C py 372 -4.959375 14 O s Vector 181 Occ=0.000000D+00 E= 7.698946D-01 MO Center= -1.1D+00, -1.2D-01, -1.7D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.392956 7 C s 165 10.882210 7 C s 130 -9.230455 5 C s 131 8.310908 5 C px 286 6.772554 11 C px 516 -5.583753 20 H s 506 -5.260016 19 H s 257 -5.192951 10 C px 172 4.719977 7 C pz 526 -4.615369 21 H s Vector 182 Occ=0.000000D+00 E= 7.799901D-01 MO Center= 4.7D-02, -7.4D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.482581 7 C s 130 -13.444734 5 C s 43 12.273965 2 N s 430 9.849812 16 N s 133 9.507780 5 C pz 287 -8.397062 11 C py 546 -7.626224 23 H s 102 6.945560 4 C px 536 -6.851237 22 H s 199 6.426072 8 C px Vector 183 Occ=0.000000D+00 E= 8.011066D-01 MO Center= 6.1D-02, -3.3D-01, 3.6D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.171953 9 C s 169 8.542867 7 C s 401 -6.600526 15 O s 131 -6.378187 5 C px 281 5.568535 11 C s 252 -5.032076 10 C s 133 4.427354 5 C pz 43 4.192716 2 N s 165 4.086851 7 C s 126 4.028364 5 C s Vector 184 Occ=0.000000D+00 E= 8.077379D-01 MO Center= 2.5D-01, -2.1D-01, 5.8D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.362111 7 C s 130 -15.838287 5 C s 43 13.421139 2 N s 102 11.026222 4 C px 133 10.829777 5 C pz 199 8.318937 8 C px 72 -7.019928 3 O s 281 -6.200703 11 C s 198 -6.074543 8 C s 430 5.701828 16 N s Vector 185 Occ=0.000000D+00 E= 8.109327D-01 MO Center= -1.3D-01, -4.6D-01, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.900633 4 C s 43 -13.538904 2 N s 430 13.543649 16 N s 252 -11.411699 10 C s 314 9.735355 12 N s 223 9.307747 9 C s 194 -9.103864 8 C s 401 -6.843583 15 O s 488 -6.618165 18 O s 546 6.586394 23 H s Vector 186 Occ=0.000000D+00 E= 8.272931D-01 MO Center= -2.4D-01, 6.1D-03, -1.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.425413 16 N s 169 13.083889 7 C s 165 10.430602 7 C s 194 -9.979436 8 C s 130 -8.243311 5 C s 199 6.874973 8 C px 102 5.899106 4 C px 223 5.210828 9 C s 133 4.731003 5 C pz 129 4.589016 5 C pz Vector 187 Occ=0.000000D+00 E= 8.371820D-01 MO Center= 4.5D-01, 2.8D-01, 5.0D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.182242 9 C s 310 -7.591578 12 N s 195 -6.568757 8 C px 430 -6.451359 16 N s 97 -6.017732 4 C s 194 -5.759562 8 C s 224 -5.323517 9 C px 229 5.148958 9 C py 169 -5.032703 7 C s 165 4.598910 7 C s Vector 188 Occ=0.000000D+00 E= 8.478485D-01 MO Center= 2.3D-01, -6.6D-01, 7.3D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 17.461717 10 C s 43 -12.408495 2 N s 130 11.769323 5 C s 169 -11.287095 7 C s 314 -9.180164 12 N s 223 -7.565837 9 C s 281 -6.955205 11 C s 97 6.869520 4 C s 165 -6.543307 7 C s 133 -5.897566 5 C pz Vector 189 Occ=0.000000D+00 E= 8.492171D-01 MO Center= 4.7D-01, 3.0D-01, 2.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 9.328015 7 C s 169 7.088654 7 C s 314 -6.953487 12 N s 430 6.422192 16 N s 546 5.955266 23 H s 194 -5.142436 8 C s 199 5.047409 8 C px 401 -4.828177 15 O s 126 -4.772899 5 C s 130 -4.731588 5 C s Vector 190 Occ=0.000000D+00 E= 8.687695D-01 MO Center= 6.4D-01, -2.4D-01, 1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.303917 9 C s 194 -9.293167 8 C s 97 6.889096 4 C s 39 -6.426537 2 N s 310 6.061244 12 N s 430 5.564855 16 N s 488 -5.001642 18 O s 281 -4.625652 11 C s 195 -3.506279 8 C px 224 -3.473886 9 C px Vector 191 Occ=0.000000D+00 E= 8.706359D-01 MO Center= 5.8D-02, 7.1D-01, 1.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 8.259820 23 H s 401 -6.234096 15 O s 194 -6.014400 8 C s 165 5.355621 7 C s 430 5.278448 16 N s 314 4.678969 12 N s 169 4.371444 7 C s 223 -4.111753 9 C s 254 3.654604 10 C py 130 -3.558966 5 C s Vector 192 Occ=0.000000D+00 E= 8.835937D-01 MO Center= -4.3D-01, -3.2D-01, -2.9D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.136209 4 C s 126 -11.718396 5 C s 169 10.922806 7 C s 165 10.421117 7 C s 223 -9.819902 9 C s 194 8.015605 8 C s 133 6.824676 5 C pz 43 -5.476076 2 N s 282 4.520357 11 C px 281 -4.143733 11 C s Vector 193 Occ=0.000000D+00 E= 8.863546D-01 MO Center= -6.8D-01, 3.0D-01, -4.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 9.068402 7 C s 426 -8.890379 16 N s 43 7.651309 2 N s 252 6.617054 10 C s 130 -6.464774 5 C s 126 -5.303787 5 C s 430 5.084278 16 N s 97 -4.854734 4 C s 223 -4.484632 9 C s 194 4.188361 8 C s Vector 194 Occ=0.000000D+00 E= 8.930144D-01 MO Center= 7.4D-03, -2.8D-01, 2.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 -7.850051 23 H s 281 -7.262960 11 C s 98 7.139454 4 C px 128 -6.315655 5 C py 195 -6.198274 8 C px 430 -6.000445 16 N s 401 5.880277 15 O s 39 5.458545 2 N s 223 5.300583 9 C s 282 5.078377 11 C px Vector 195 Occ=0.000000D+00 E= 9.064519D-01 MO Center= -3.4D-01, 1.5D-01, -1.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.826757 11 C s 97 -9.035500 4 C s 254 5.116361 10 C py 165 -4.865028 7 C s 426 -4.143588 16 N s 45 3.999414 2 N py 225 3.891501 9 C py 132 3.595290 5 C py 196 -3.565659 8 C py 224 -3.569766 9 C px Vector 196 Occ=0.000000D+00 E= 9.119262D-01 MO Center= 2.9D-01, 3.9D-01, 2.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.409149 11 C s 224 -6.364654 9 C px 257 6.251747 10 C px 254 5.950576 10 C py 252 -5.275789 10 C s 546 5.080129 23 H s 199 4.979867 8 C px 228 -4.744817 9 C px 283 4.371976 11 C py 195 -4.292324 8 C px Vector 197 Occ=0.000000D+00 E= 9.206107D-01 MO Center= 1.1D-01, -1.7D-01, -3.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 22.741064 11 C s 252 -14.186065 10 C s 97 -11.215518 4 C s 98 -8.595149 4 C px 401 6.948566 15 O s 546 -6.905077 23 H s 430 -6.445282 16 N s 43 -6.230143 2 N s 102 -4.902468 4 C px 169 -4.800363 7 C s Vector 198 Occ=0.000000D+00 E= 9.329664D-01 MO Center= -5.0D-01, 5.5D-01, -4.9D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.667160 7 C s 194 -10.483293 8 C s 169 -9.572245 7 C s 223 8.715726 9 C s 401 -6.490928 15 O s 546 5.803636 23 H s 459 -5.201498 17 O s 130 4.606323 5 C s 129 4.383455 5 C pz 97 -4.306216 4 C s Vector 199 Occ=0.000000D+00 E= 9.591057D-01 MO Center= 4.0D-02, -2.0D-01, 2.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.639645 16 N s 39 5.564807 2 N s 401 -5.287768 15 O s 225 5.008510 9 C py 430 4.640751 16 N s 252 4.465248 10 C s 43 4.313775 2 N s 196 -3.811442 8 C py 194 -3.546744 8 C s 253 -3.518687 10 C px Vector 200 Occ=0.000000D+00 E= 9.672906D-01 MO Center= -1.0D-01, -4.2D-01, -3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.834564 7 C s 133 9.173791 5 C pz 39 7.191714 2 N s 130 -6.134763 5 C s 310 5.107130 12 N s 281 -5.033644 11 C s 401 -4.906733 15 O s 199 4.839274 8 C px 43 4.620537 2 N s 99 4.571699 4 C py Vector 201 Occ=0.000000D+00 E= 9.848667D-01 MO Center= 1.1D+00, -1.1D-01, 3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.704884 7 C s 133 3.775735 5 C pz 223 -3.434662 9 C s 259 3.362163 10 C pz 316 -3.026557 12 N py 102 2.903428 4 C px 317 -2.910237 12 N pz 103 2.612249 4 C py 281 -2.500154 11 C s 426 2.451983 16 N s Vector 202 Occ=0.000000D+00 E= 9.907729D-01 MO Center= -9.9D-01, -3.1D-02, -6.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 -3.857033 8 C py 132 3.683565 5 C py 104 -2.734427 4 C pz 201 2.747577 8 C pz 252 -2.720056 10 C s 401 2.650439 15 O s 196 2.426684 8 C py 310 2.345260 12 N s 432 2.353747 16 N py 103 -2.287294 4 C py Vector 203 Occ=0.000000D+00 E= 9.991835D-01 MO Center= -7.2D-01, -7.5D-02, -4.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.716785 10 C s 310 -4.680101 12 N s 201 4.083310 8 C pz 254 3.965756 10 C py 104 -3.939557 4 C pz 223 -3.626474 9 C s 257 3.631176 10 C px 102 3.283491 4 C px 200 -3.173034 8 C py 44 -3.005312 2 N px Vector 204 Occ=0.000000D+00 E= 1.014618D+00 MO Center= -2.6D-01, 5.6D-02, -5.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.013479 10 C s 225 5.688292 9 C py 401 -5.661804 15 O s 97 5.584300 4 C s 310 -5.024244 12 N s 281 -4.894585 11 C s 430 4.880075 16 N s 39 -3.992448 2 N s 196 -3.959018 8 C py 223 3.495132 9 C s Vector 205 Occ=0.000000D+00 E= 1.023120D+00 MO Center= -3.1D-02, -3.5D-01, -3.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.051269 8 C s 426 -6.693291 16 N s 43 6.262786 2 N s 314 -6.067453 12 N s 310 -5.389732 12 N s 126 -5.107567 5 C s 281 4.810264 11 C s 98 -4.383882 4 C px 132 4.233774 5 C py 253 4.251535 10 C px Vector 206 Occ=0.000000D+00 E= 1.034020D+00 MO Center= 5.6D-01, 9.5D-02, 2.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.106030 9 C s 126 -7.743790 5 C s 252 -7.526419 10 C s 254 -7.431785 10 C py 224 4.192955 9 C px 282 -3.889220 11 C px 431 3.721538 16 N px 228 3.316602 9 C px 401 -3.289636 15 O s 103 -3.176104 4 C py Vector 207 Occ=0.000000D+00 E= 1.048449D+00 MO Center= 1.5D+00, 1.6D-01, 4.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.952676 5 C s 310 -8.381790 12 N s 314 7.813124 12 N s 254 -5.658883 10 C py 165 -4.865323 7 C s 225 -4.732831 9 C py 311 4.723761 12 N px 253 4.684600 10 C px 196 4.602879 8 C py 252 4.246861 10 C s Vector 208 Occ=0.000000D+00 E= 1.050216D+00 MO Center= -1.0D+00, -7.9D-01, -6.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.301294 2 N s 126 9.760405 5 C s 39 -6.865274 2 N s 430 -5.426134 16 N s 99 -4.999600 4 C py 223 -4.978822 9 C s 97 4.378662 4 C s 14 -4.323607 1 O s 195 3.964643 8 C px 41 -3.682912 2 N py Vector 209 Occ=0.000000D+00 E= 1.058143D+00 MO Center= -1.8D-01, 4.4D-01, 3.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.745947 5 C s 252 -11.750731 10 C s 430 10.543064 16 N s 194 -7.919427 8 C s 225 -5.705248 9 C py 97 -5.507970 4 C s 459 -5.291809 17 O s 99 -4.760510 4 C py 228 4.764769 9 C px 223 4.600443 9 C s Vector 210 Occ=0.000000D+00 E= 1.069827D+00 MO Center= 1.2D-01, -2.3D-02, -1.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.168504 5 C s 281 -7.424719 11 C s 169 -7.037085 7 C s 165 -5.548271 7 C s 130 4.979645 5 C s 224 4.942625 9 C px 254 -4.675154 10 C py 43 -4.534849 2 N s 97 -4.542213 4 C s 194 4.522227 8 C s Vector 211 Occ=0.000000D+00 E= 1.082664D+00 MO Center= 7.5D-02, 2.0D-01, -3.7D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.307871 8 C s 426 -7.403203 16 N s 165 6.125205 7 C s 223 -5.642104 9 C s 169 5.071637 7 C s 126 -5.019623 5 C s 253 -4.777290 10 C px 196 4.329087 8 C py 310 4.140549 12 N s 431 -3.947106 16 N px Vector 212 Occ=0.000000D+00 E= 1.106892D+00 MO Center= 3.0D-01, 1.1D+00, 1.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.185105 5 C s 194 11.693139 8 C s 224 11.154830 9 C px 426 -8.599355 16 N s 169 -8.215786 7 C s 196 7.439644 8 C py 252 -6.852159 10 C s 165 -5.808131 7 C s 254 -5.771682 10 C py 430 -4.942198 16 N s Vector 213 Occ=0.000000D+00 E= 1.117661D+00 MO Center= 1.7D-01, -6.5D-02, 1.4D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.710406 11 C s 97 -6.540654 4 C s 252 -6.262541 10 C s 253 5.423563 10 C px 310 -5.382579 12 N s 43 5.247901 2 N s 430 -5.006380 16 N s 223 4.935349 9 C s 39 4.477200 2 N s 99 4.463381 4 C py Vector 214 Occ=0.000000D+00 E= 1.124080D+00 MO Center= 1.5D-01, 5.8D-02, 4.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.651440 5 C s 169 -8.221068 7 C s 194 -7.545644 8 C s 43 -7.270034 2 N s 99 -5.930299 4 C py 130 5.072847 5 C s 254 5.006865 10 C py 283 4.673685 11 C py 224 -4.087977 9 C px 281 3.655668 11 C s Vector 215 Occ=0.000000D+00 E= 1.144808D+00 MO Center= -4.4D-01, -4.4D-01, -3.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.078476 9 C s 252 -10.223360 10 C s 126 -9.908517 5 C s 97 -8.783014 4 C s 281 8.663740 11 C s 253 8.545668 10 C px 430 6.935764 16 N s 43 -5.600944 2 N s 132 -5.319833 5 C py 39 5.115451 2 N s Vector 216 Occ=0.000000D+00 E= 1.154159D+00 MO Center= 4.3D-01, -2.2D-01, 5.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.952393 8 C s 97 9.553246 4 C s 126 -8.812910 5 C s 281 -8.412954 11 C s 223 -6.377020 9 C s 43 5.856100 2 N s 253 -5.629566 10 C px 282 4.476051 11 C px 169 3.994191 7 C s 225 3.620713 9 C py Vector 217 Occ=0.000000D+00 E= 1.160231D+00 MO Center= -4.3D-01, -4.3D-01, -4.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.431742 5 C s 252 -8.428191 10 C s 310 8.089063 12 N s 196 6.108935 8 C py 39 -5.164065 2 N s 43 4.928952 2 N s 131 -4.250125 5 C px 99 -3.667449 4 C py 253 -3.505345 10 C px 132 3.353769 5 C py Vector 218 Occ=0.000000D+00 E= 1.173317D+00 MO Center= -1.2D-01, 4.3D-02, -2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.603044 5 C s 426 -5.647025 16 N s 194 -5.575008 8 C s 169 5.239792 7 C s 310 -4.853226 12 N s 224 -4.721707 9 C px 195 -4.221795 8 C px 223 3.229575 9 C s 132 -3.131359 5 C py 200 2.902101 8 C py Vector 219 Occ=0.000000D+00 E= 1.174975D+00 MO Center= 1.4D+00, -1.8D-01, 4.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 8.353008 10 C s 430 -5.171337 16 N s 343 -4.649167 13 O s 311 3.510305 12 N px 314 3.115777 12 N s 372 -3.090539 14 O s 281 -2.704572 11 C s 488 2.525464 18 O s 401 2.473725 15 O s 286 2.313584 11 C px Vector 220 Occ=0.000000D+00 E= 1.185798D+00 MO Center= -4.2D-01, 2.4D-02, -4.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.319478 9 C s 281 11.582584 11 C s 252 -11.459404 10 C s 97 -9.491344 4 C s 165 9.367136 7 C s 126 9.006570 5 C s 253 8.003447 10 C px 225 -7.088840 9 C py 194 -6.538111 8 C s 169 6.221245 7 C s Vector 221 Occ=0.000000D+00 E= 1.187697D+00 MO Center= -5.1D-01, -5.6D-01, -3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -8.292170 16 N s 126 7.987073 5 C s 39 -5.702886 2 N s 127 5.623948 5 C px 195 -5.285255 8 C px 196 5.194751 8 C py 252 -4.970763 10 C s 401 4.372617 15 O s 14 3.688291 1 O s 225 -3.618163 9 C py Vector 222 Occ=0.000000D+00 E= 1.192189D+00 MO Center= -5.2D-01, 1.4D+00, 9.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.864045 5 C s 97 -8.399575 4 C s 459 6.485805 17 O s 426 -5.804967 16 N s 281 5.355275 11 C s 99 -4.556730 4 C py 401 -4.536951 15 O s 430 -4.100154 16 N s 252 -3.701601 10 C s 127 3.311134 5 C px Vector 223 Occ=0.000000D+00 E= 1.199520D+00 MO Center= 4.8D-02, -1.5D+00, -7.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 4.856215 7 C s 169 4.859059 7 C s 126 -3.770264 5 C s 430 -3.762888 16 N s 194 -3.740772 8 C s 43 3.390337 2 N s 343 3.185986 13 O s 281 3.039456 11 C s 310 -2.962489 12 N s 104 2.908178 4 C pz Vector 224 Occ=0.000000D+00 E= 1.206502D+00 MO Center= -4.3D-02, 2.4D-02, -6.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.292233 11 C s 252 -7.648035 10 C s 223 7.021202 9 C s 253 5.561395 10 C px 194 -5.521767 8 C s 126 4.057724 5 C s 283 4.035431 11 C py 225 -3.563686 9 C py 39 -3.407372 2 N s 43 -3.384048 2 N s Vector 225 Occ=0.000000D+00 E= 1.209544D+00 MO Center= 4.1D-01, -1.3D+00, -3.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.614809 5 C s 97 -5.463451 4 C s 165 -4.500231 7 C s 223 -4.131644 9 C s 169 -3.914943 7 C s 194 3.665075 8 C s 43 -3.433725 2 N s 228 -2.502164 9 C px 257 2.428296 10 C px 286 -2.416215 11 C px Vector 226 Occ=0.000000D+00 E= 1.213815D+00 MO Center= 1.1D-01, 1.1D-01, 6.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.126895 7 C s 39 -6.186462 2 N s 426 6.104647 16 N s 99 -5.151035 4 C py 132 5.067808 5 C py 165 4.639734 7 C s 223 4.309957 9 C s 281 4.280981 11 C s 130 -4.226243 5 C s 133 4.109317 5 C pz Vector 227 Occ=0.000000D+00 E= 1.227239D+00 MO Center= -7.2D-01, -5.9D-01, -4.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.170727 2 N s 72 -7.881395 3 O s 39 7.064459 2 N s 165 -6.530699 7 C s 194 -6.137302 8 C s 103 5.765753 4 C py 281 5.450970 11 C s 287 -5.050930 11 C py 223 4.999213 9 C s 169 -4.291173 7 C s Vector 228 Occ=0.000000D+00 E= 1.228845D+00 MO Center= 9.7D-01, 8.9D-01, 3.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.294876 9 C s 252 -6.308494 10 C s 310 -5.137971 12 N s 126 4.855771 5 C s 194 -4.790430 8 C s 253 4.676523 10 C px 314 -4.625793 12 N s 97 -4.144329 4 C s 430 -4.130006 16 N s 372 4.085557 14 O s Vector 229 Occ=0.000000D+00 E= 1.231850D+00 MO Center= 6.9D-01, 4.6D-01, 2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.430920 7 C s 169 4.656496 7 C s 372 -4.605871 14 O s 194 3.624067 8 C s 14 3.592390 1 O s 316 -3.511081 12 N py 312 -3.334089 12 N py 43 -3.189551 2 N s 426 -3.054656 16 N s 459 -2.876609 17 O s Vector 230 Occ=0.000000D+00 E= 1.238839D+00 MO Center= -3.6D-02, 8.2D-01, 2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 11.573352 16 N s 314 6.379576 12 N s 488 -5.600602 18 O s 200 -5.474459 8 C py 169 5.136011 7 C s 281 4.606487 11 C s 126 4.333353 5 C s 459 -4.305795 17 O s 343 -4.243657 13 O s 97 -3.984552 4 C s Vector 231 Occ=0.000000D+00 E= 1.241553D+00 MO Center= 6.1D-01, 3.9D-01, 3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 15.916659 10 C s 281 -10.889201 11 C s 283 -6.474600 11 C py 253 -6.131173 10 C px 39 6.041594 2 N s 225 4.690572 9 C py 99 4.597767 4 C py 546 -4.370912 23 H s 169 4.222286 7 C s 195 -4.068686 8 C px Vector 232 Occ=0.000000D+00 E= 1.250571D+00 MO Center= 1.7D-02, 2.1D-01, 9.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.795530 5 C s 281 6.367403 11 C s 97 -5.322937 4 C s 99 -4.860936 4 C py 194 -4.789616 8 C s 426 4.287997 16 N s 253 3.960264 10 C px 132 3.651498 5 C py 310 -3.650206 12 N s 223 3.616818 9 C s Vector 233 Occ=0.000000D+00 E= 1.257637D+00 MO Center= -6.2D-01, -4.5D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.686998 8 C s 43 -7.012521 2 N s 14 6.708953 1 O s 97 6.444218 4 C s 281 -6.169709 11 C s 252 -6.124601 10 C s 126 -5.852646 5 C s 310 5.402684 12 N s 314 4.683956 12 N s 372 -4.453372 14 O s Vector 234 Occ=0.000000D+00 E= 1.261218D+00 MO Center= 3.6D-01, 2.6D-01, 2.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.600212 9 C s 194 -10.181062 8 C s 169 -6.971147 7 C s 372 -5.836964 14 O s 126 5.249337 5 C s 459 -5.214505 17 O s 97 -5.118502 4 C s 165 -4.733806 7 C s 195 -4.688417 8 C px 253 4.654041 10 C px Vector 235 Occ=0.000000D+00 E= 1.264862D+00 MO Center= 6.5D-01, 2.0D-02, 6.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.461330 8 C s 223 -7.847892 9 C s 314 7.469335 12 N s 372 -7.075571 14 O s 43 -6.695229 2 N s 310 5.304850 12 N s 72 5.084507 3 O s 426 -4.170321 16 N s 224 4.084698 9 C px 253 -3.442467 10 C px Vector 236 Occ=0.000000D+00 E= 1.269540D+00 MO Center= -6.2D-01, 5.0D-01, 5.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 8.576104 3 O s 488 -8.592503 18 O s 431 -6.274002 16 N px 44 6.130151 2 N px 169 -5.796423 7 C s 223 5.474128 9 C s 14 -5.308269 1 O s 372 5.183322 14 O s 343 -5.059648 13 O s 316 5.025646 12 N py Vector 237 Occ=0.000000D+00 E= 1.283081D+00 MO Center= -3.9D-01, -6.2D-01, -3.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.506358 16 N s 252 7.374107 10 C s 169 6.681137 7 C s 97 -5.987431 4 C s 223 -5.876112 9 C s 195 5.513051 8 C px 130 -5.438026 5 C s 488 -5.390380 18 O s 426 5.204278 16 N s 199 5.152257 8 C px Vector 238 Occ=0.000000D+00 E= 1.287815D+00 MO Center= -4.8D-01, -4.6D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.873603 17 O s 43 8.660584 2 N s 488 -7.942590 18 O s 39 7.803652 2 N s 14 -7.648069 1 O s 372 -6.894352 14 O s 431 -6.871615 16 N px 126 -6.809837 5 C s 252 6.387975 10 C s 343 6.212614 13 O s Vector 239 Occ=0.000000D+00 E= 1.290159D+00 MO Center= -1.1D-01, -4.4D-01, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.444374 5 C s 314 6.957293 12 N s 459 6.307210 17 O s 372 -6.167591 14 O s 43 -6.018677 2 N s 194 -5.621978 8 C s 97 -5.163497 4 C s 432 -4.801954 16 N py 252 4.732025 10 C s 131 -4.588433 5 C px Vector 240 Occ=0.000000D+00 E= 1.298700D+00 MO Center= -2.4D-01, -2.8D-01, -1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.660391 7 C s 314 9.658016 12 N s 72 8.100927 3 O s 343 -7.417519 13 O s 97 6.916211 4 C s 14 -6.301212 1 O s 281 -6.237576 11 C s 44 5.789189 2 N px 488 5.527213 18 O s 310 5.126763 12 N s Vector 241 Occ=0.000000D+00 E= 1.303117D+00 MO Center= -5.3D-01, -6.8D-01, -5.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.288086 5 C s 165 -9.815997 7 C s 169 -9.173040 7 C s 314 -7.281313 12 N s 343 6.240965 13 O s 43 5.792894 2 N s 133 -4.597126 5 C pz 257 4.353325 10 C px 130 4.216867 5 C s 103 3.716575 4 C py Vector 242 Occ=0.000000D+00 E= 1.312167D+00 MO Center= 2.2D-01, 3.8D-01, 1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.875503 8 C s 281 -9.010594 11 C s 343 8.082808 13 O s 223 -7.218997 9 C s 252 5.973183 10 C s 283 -4.594255 11 C py 314 -4.594207 12 N s 316 -4.478005 12 N py 195 4.274955 8 C px 224 4.295158 9 C px Vector 243 Occ=0.000000D+00 E= 1.319346D+00 MO Center= -1.0D+00, 5.9D-01, -3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.972830 17 O s 488 -7.710452 18 O s 223 -7.244574 9 C s 126 -6.812907 5 C s 314 6.512243 12 N s 430 -6.265242 16 N s 194 5.184106 8 C s 397 5.015985 15 O s 257 -4.982546 10 C px 97 4.913240 4 C s Vector 244 Occ=0.000000D+00 E= 1.333302D+00 MO Center= 1.1D-01, 1.8D-01, -6.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 21.553165 11 C s 169 12.652497 7 C s 252 -8.166985 10 C s 72 7.724307 3 O s 223 -7.369199 9 C s 343 7.250365 13 O s 430 7.207761 16 N s 314 -7.027265 12 N s 133 6.679982 5 C pz 283 6.705755 11 C py Vector 245 Occ=0.000000D+00 E= 1.338169D+00 MO Center= 2.9D-01, 1.4D-02, 2.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 17.528545 4 C s 43 -12.597775 2 N s 254 12.439840 10 C py 223 -9.213814 9 C s 282 8.786555 11 C px 14 8.670317 1 O s 224 -8.432539 9 C px 169 -7.163892 7 C s 225 6.346404 9 C py 252 6.373572 10 C s Vector 246 Occ=0.000000D+00 E= 1.341766D+00 MO Center= -3.2D-01, -3.0D-01, -3.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.708874 4 C s 169 9.448132 7 C s 14 -6.782573 1 O s 194 -6.600168 8 C s 43 6.256927 2 N s 282 6.024156 11 C px 133 5.884608 5 C pz 314 5.489269 12 N s 39 -5.136167 2 N s 130 -4.952807 5 C s Vector 247 Occ=0.000000D+00 E= 1.354100D+00 MO Center= 4.3D-02, 2.1D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -13.043619 16 N s 223 11.931094 9 C s 488 9.675826 18 O s 126 -9.261207 5 C s 252 7.478079 10 C s 372 7.008131 14 O s 281 -6.808755 11 C s 195 -6.235293 8 C px 316 5.668101 12 N py 455 -5.283319 17 O s Vector 248 Occ=0.000000D+00 E= 1.356220D+00 MO Center= -6.1D-01, -1.1D+00, -3.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.070090 2 N s 430 10.200951 16 N s 68 7.244462 3 O s 126 -6.988425 5 C s 372 -6.857707 14 O s 14 -6.752794 1 O s 459 -6.398480 17 O s 103 5.776352 4 C py 314 5.424723 12 N s 72 -5.146096 3 O s Vector 249 Occ=0.000000D+00 E= 1.367981D+00 MO Center= 6.5D-01, 1.0D-01, 3.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.668818 1 O s 98 7.123188 4 C px 252 -6.838322 10 C s 282 6.822055 11 C px 459 -6.812771 17 O s 314 6.438064 12 N s 372 -6.244688 14 O s 126 6.114733 5 C s 430 6.109265 16 N s 195 -5.550726 8 C px Vector 250 Occ=0.000000D+00 E= 1.376505D+00 MO Center= -4.0D-01, 1.3D+00, 2.2D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.657224 16 N s 459 -11.406737 17 O s 169 9.889720 7 C s 484 7.389478 18 O s 43 7.222979 2 N s 200 -7.200257 8 C py 199 6.690089 8 C px 432 6.580165 16 N py 126 -5.977256 5 C s 257 5.999428 10 C px Vector 251 Occ=0.000000D+00 E= 1.378405D+00 MO Center= 2.3D-01, 5.8D-02, -2.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.967967 11 C s 43 -9.209242 2 N s 314 -8.819076 12 N s 343 7.866886 13 O s 72 7.521427 3 O s 98 -6.843013 4 C px 97 -6.556200 4 C s 169 -5.801426 7 C s 459 5.812422 17 O s 225 5.407128 9 C py Vector 252 Occ=0.000000D+00 E= 1.385159D+00 MO Center= -1.7D-01, -6.9D-01, -1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.005235 4 C s 223 -9.872516 9 C s 281 -9.360269 11 C s 282 9.118252 11 C px 430 -8.680276 16 N s 14 7.856788 1 O s 252 -7.537259 10 C s 254 7.509501 10 C py 98 7.404168 4 C px 459 7.041612 17 O s Vector 253 Occ=0.000000D+00 E= 1.394421D+00 MO Center= 6.0D-01, 4.5D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.777550 12 N s 343 -11.118408 13 O s 223 -8.623575 9 C s 488 -6.968459 18 O s 339 6.918203 13 O s 257 -5.801206 10 C px 430 5.361083 16 N s 281 -4.536308 11 C s 316 4.549685 12 N py 254 -4.207793 10 C py Vector 254 Occ=0.000000D+00 E= 1.403555D+00 MO Center= 7.7D-03, 5.6D-01, -2.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.427099 7 C s 97 12.453842 4 C s 372 12.511867 14 O s 314 -12.423177 12 N s 194 11.884726 8 C s 281 -10.339931 11 C s 126 -8.663656 5 C s 252 8.341931 10 C s 133 7.263839 5 C pz 130 -6.998278 5 C s Vector 255 Occ=0.000000D+00 E= 1.411638D+00 MO Center= -5.3D-01, 3.5D-01, -3.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 10.235675 17 O s 225 -7.891286 9 C py 132 -7.312533 5 C py 223 7.278600 9 C s 72 7.065225 3 O s 126 7.010795 5 C s 14 -6.841180 1 O s 44 6.630174 2 N px 252 -6.273771 10 C s 488 -5.561028 18 O s Vector 256 Occ=0.000000D+00 E= 1.422143D+00 MO Center= -4.4D-01, -1.6D-01, -3.9D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.778565 4 C s 488 9.338875 18 O s 43 -9.228280 2 N s 223 9.228815 9 C s 459 -7.716890 17 O s 431 7.082506 16 N px 165 -6.469716 7 C s 169 -5.730170 7 C s 372 5.607084 14 O s 225 -5.550013 9 C py Vector 257 Occ=0.000000D+00 E= 1.427538D+00 MO Center= -4.9D-01, -6.9D-02, -3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -17.888131 4 C s 43 17.163341 2 N s 488 10.065216 18 O s 126 9.422086 5 C s 14 -7.662758 1 O s 397 7.645305 15 O s 430 -7.477333 16 N s 223 6.509520 9 C s 225 -6.500716 9 C py 194 -5.890322 8 C s Vector 258 Occ=0.000000D+00 E= 1.432910D+00 MO Center= -4.6D-01, -5.3D-03, -3.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 10.786538 17 O s 43 10.408821 2 N s 72 -10.263647 3 O s 488 -9.032273 18 O s 431 -6.626300 16 N px 68 5.771372 3 O s 44 -5.620088 2 N px 126 5.640338 5 C s 281 -4.891110 11 C s 169 4.855894 7 C s Vector 259 Occ=0.000000D+00 E= 1.436697D+00 MO Center= -2.5D-01, -6.7D-01, -5.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -15.378786 8 C s 126 15.186765 5 C s 14 10.449141 1 O s 314 -10.292616 12 N s 72 -9.933174 3 O s 44 -8.206172 2 N px 257 6.408042 10 C px 430 5.952212 16 N s 281 5.904858 11 C s 97 -5.809636 4 C s Vector 260 Occ=0.000000D+00 E= 1.441549D+00 MO Center= -8.2D-01, -3.8D-01, -4.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.822153 16 N s 281 -12.726792 11 C s 72 9.804167 3 O s 488 -8.672842 18 O s 44 8.079471 2 N px 254 -7.569322 10 C py 169 6.448435 7 C s 14 -5.753758 1 O s 194 -5.687101 8 C s 165 5.138487 7 C s Vector 261 Occ=0.000000D+00 E= 1.448150D+00 MO Center= 3.9D-01, -2.8D-02, 6.1D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 10.711721 10 C py 430 8.224590 16 N s 281 7.503242 11 C s 194 -7.359080 8 C s 14 6.037767 1 O s 283 4.367179 11 C py 43 -3.675918 2 N s 223 -3.649597 9 C s 224 -3.560123 9 C px 343 -3.574260 13 O s Vector 262 Occ=0.000000D+00 E= 1.453631D+00 MO Center= 5.4D-01, -5.5D-02, -2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 14.939246 14 O s 316 13.764204 12 N py 343 -11.773233 13 O s 281 11.566501 11 C s 430 9.402943 16 N s 223 -8.379726 9 C s 488 -7.680070 18 O s 368 -6.505043 14 O s 194 6.108909 8 C s 199 5.813596 8 C px Vector 263 Occ=0.000000D+00 E= 1.463796D+00 MO Center= -4.4D-01, -8.6D-02, -7.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.763085 7 C s 97 15.426319 4 C s 126 -13.459222 5 C s 194 13.487007 8 C s 165 11.914155 7 C s 130 -10.781465 5 C s 133 10.680270 5 C pz 314 9.829396 12 N s 225 6.661412 9 C py 257 -6.424874 10 C px Vector 264 Occ=0.000000D+00 E= 1.474162D+00 MO Center= 7.7D-01, 1.2D-02, 6.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 -12.633910 12 N py 343 12.443742 13 O s 194 11.602697 8 C s 430 -10.442227 16 N s 223 9.162187 9 C s 254 -8.531644 10 C py 72 -8.477430 3 O s 372 -7.846415 14 O s 286 -7.680896 11 C px 14 7.247859 1 O s Vector 265 Occ=0.000000D+00 E= 1.487728D+00 MO Center= -1.6D-02, -4.8D-01, -3.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.416600 4 C s 126 -11.553512 5 C s 281 -11.501149 11 C s 194 10.104425 8 C s 169 -8.264152 7 C s 165 -6.712821 7 C s 314 6.424533 12 N s 282 6.371523 11 C px 195 5.836469 8 C px 223 -5.783876 9 C s Vector 266 Occ=0.000000D+00 E= 1.493375D+00 MO Center= 1.9D-01, 3.0D-01, -2.7D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.516721 9 C s 194 -8.610680 8 C s 165 7.195643 7 C s 97 -6.840706 4 C s 430 6.042626 16 N s 397 4.714882 15 O s 225 -4.408601 9 C py 169 4.289492 7 C s 488 -4.123513 18 O s 372 -3.935686 14 O s Vector 267 Occ=0.000000D+00 E= 1.496819D+00 MO Center= -3.0D-01, 1.4D-01, -6.9D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.065723 5 C s 254 -6.861334 10 C py 281 -6.262455 11 C s 223 6.132236 9 C s 169 -5.828265 7 C s 252 5.226443 10 C s 224 4.803377 9 C px 14 4.497393 1 O s 97 -4.371640 4 C s 426 -4.270836 16 N s Vector 268 Occ=0.000000D+00 E= 1.506806D+00 MO Center= -2.1D-01, -7.2D-01, -3.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.493948 5 C s 98 11.879386 4 C px 282 11.666930 11 C px 254 9.547390 10 C py 223 -8.993095 9 C s 281 -7.421628 11 C s 97 6.746598 4 C s 10 6.707753 1 O s 99 -6.477648 4 C py 169 -6.395833 7 C s Vector 269 Occ=0.000000D+00 E= 1.510363D+00 MO Center= -2.0D-01, 1.2D-01, -2.4D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 19.036224 10 C s 97 18.790971 4 C s 126 -17.269654 5 C s 281 -11.447691 11 C s 430 9.289116 16 N s 223 -8.799423 9 C s 127 -8.034062 5 C px 459 -7.582589 17 O s 225 7.139305 9 C py 253 -6.537522 10 C px Vector 270 Occ=0.000000D+00 E= 1.516537D+00 MO Center= 4.4D-02, -9.2D-01, -1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.705076 7 C s 72 -10.326445 3 O s 43 9.419751 2 N s 44 -9.018695 2 N px 165 8.569107 7 C s 102 8.288465 4 C px 126 -6.999731 5 C s 343 6.972114 13 O s 316 -6.528126 12 N py 130 -6.465667 5 C s Vector 271 Occ=0.000000D+00 E= 1.526226D+00 MO Center= -1.4D-01, -1.5D-02, -8.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.368018 7 C s 459 -8.313415 17 O s 430 8.224238 16 N s 432 5.338005 16 N py 14 -5.264130 1 O s 194 -5.073868 8 C s 43 4.829257 2 N s 165 4.824703 7 C s 200 -4.631881 8 C py 130 -4.264914 5 C s Vector 272 Occ=0.000000D+00 E= 1.535366D+00 MO Center= -1.4D-01, 1.4D+00, 9.8D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 27.327175 9 C s 252 -19.482334 10 C s 281 11.269914 11 C s 194 -9.146454 8 C s 546 9.087025 23 H s 401 -7.921572 15 O s 488 -7.613870 18 O s 253 7.458358 10 C px 195 -7.046708 8 C px 430 5.898804 16 N s Vector 273 Occ=0.000000D+00 E= 1.544521D+00 MO Center= -5.6D-01, 4.6D-01, -7.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 25.951831 5 C s 252 -11.953006 10 C s 195 10.992027 8 C px 224 8.220433 9 C px 97 -7.296922 4 C s 99 -7.302651 4 C py 196 6.953723 8 C py 197 6.923127 8 C pz 223 -5.621266 9 C s 127 4.676088 5 C px Vector 274 Occ=0.000000D+00 E= 1.545779D+00 MO Center= -1.4D-01, -5.4D-01, -3.6D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 19.123774 10 C s 281 -18.215478 11 C s 97 14.849049 4 C s 98 9.045495 4 C px 126 -8.154929 5 C s 169 7.871689 7 C s 430 6.137973 16 N s 283 -6.004161 11 C py 10 5.576882 1 O s 253 -5.506667 10 C px Vector 275 Occ=0.000000D+00 E= 1.585375D+00 MO Center= -4.0D-01, 4.9D-01, -2.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.944897 5 C s 223 -15.168244 9 C s 97 -13.303583 4 C s 194 10.252053 8 C s 281 10.077745 11 C s 99 -8.558690 4 C py 430 -7.097309 16 N s 195 5.816479 8 C px 283 5.597676 11 C py 165 5.291870 7 C s Vector 276 Occ=0.000000D+00 E= 1.591650D+00 MO Center= -3.4D-01, -3.0D-01, -5.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 13.375931 8 C s 97 10.480176 4 C s 223 -10.332049 9 C s 165 -8.008243 7 C s 169 -7.121132 7 C s 430 -6.471857 16 N s 282 6.409228 11 C px 130 5.426892 5 C s 98 5.116284 4 C px 254 4.926154 10 C py Vector 277 Occ=0.000000D+00 E= 1.594302D+00 MO Center= 3.5D-01, -2.8D-01, 9.2D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 29.490333 11 C s 252 -19.230068 10 C s 97 -12.098521 4 C s 254 8.347048 10 C py 165 -8.095734 7 C s 283 7.872208 11 C py 223 5.449725 9 C s 224 -5.394671 9 C px 169 -5.102460 7 C s 253 4.763153 10 C px Vector 278 Occ=0.000000D+00 E= 1.601464D+00 MO Center= -4.9D-01, 1.8D-01, -3.7D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 24.551795 9 C s 126 23.611005 5 C s 194 -21.088131 8 C s 252 -20.145271 10 C s 169 -13.633798 7 C s 225 -10.738797 9 C py 43 -9.323704 2 N s 196 7.596388 8 C py 130 7.311284 5 C s 397 6.840707 15 O s Vector 279 Occ=0.000000D+00 E= 1.612429D+00 MO Center= 1.2D-01, 4.9D-01, 4.1D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -17.167773 9 C s 194 16.462466 8 C s 126 -11.949721 5 C s 252 9.796981 10 C s 165 -7.538987 7 C s 169 -7.398873 7 C s 195 6.435818 8 C px 224 6.412629 9 C px 225 5.907926 9 C py 397 -5.886090 15 O s Vector 280 Occ=0.000000D+00 E= 1.622483D+00 MO Center= -5.9D-01, 6.7D-01, -5.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.349054 11 C s 169 -10.841593 7 C s 126 9.345368 5 C s 97 -8.929597 4 C s 194 -8.846642 8 C s 252 -8.608655 10 C s 130 6.878936 5 C s 133 -4.744084 5 C pz 99 -4.055860 4 C py 397 3.929920 15 O s Vector 281 Occ=0.000000D+00 E= 1.625664D+00 MO Center= -7.5D-01, -8.0D-01, -5.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.682594 5 C s 99 -7.337220 4 C py 223 -7.349520 9 C s 252 -6.423181 10 C s 165 6.219252 7 C s 283 6.094470 11 C py 254 5.977886 10 C py 281 5.643795 11 C s 129 5.210187 5 C pz 195 5.130508 8 C px Vector 282 Occ=0.000000D+00 E= 1.637173D+00 MO Center= -4.0D-01, -1.9D-01, -2.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.872424 5 C s 196 7.293545 8 C py 430 -6.219336 16 N s 225 -5.484289 9 C py 127 5.411178 5 C px 426 -5.405481 16 N s 169 -5.155041 7 C s 194 -4.795556 8 C s 130 4.563616 5 C s 43 -4.362029 2 N s Vector 283 Occ=0.000000D+00 E= 1.642638D+00 MO Center= -2.9D-01, -5.3D-01, -6.8D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.172147 5 C s 194 -12.658163 8 C s 223 11.167808 9 C s 252 -8.121437 10 C s 196 6.334426 8 C py 225 -5.231333 9 C py 169 4.814560 7 C s 426 -4.278462 16 N s 397 4.126565 15 O s 165 3.795844 7 C s Vector 284 Occ=0.000000D+00 E= 1.659903D+00 MO Center= -7.4D-01, -1.9D-01, -6.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.531307 5 C s 281 10.385227 11 C s 169 9.160159 7 C s 252 -9.054014 10 C s 194 -5.626608 8 C s 196 5.618785 8 C py 130 -5.255487 5 C s 165 4.976924 7 C s 128 4.605011 5 C py 314 4.522484 12 N s Vector 285 Occ=0.000000D+00 E= 1.668736D+00 MO Center= 1.8D+00, 4.7D-02, 5.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.119170 5 C s 128 4.581503 5 C py 223 -4.513247 9 C s 195 3.570279 8 C px 196 3.330131 8 C py 484 -3.197226 18 O s 224 3.145079 9 C px 43 -2.998432 2 N s 97 2.938914 4 C s 281 -2.913160 11 C s Vector 286 Occ=0.000000D+00 E= 1.678258D+00 MO Center= -3.2D-02, 2.7D-01, -2.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.532434 4 C s 126 -7.449439 5 C s 43 -5.951377 2 N s 224 -5.877502 9 C px 129 -5.504406 5 C pz 98 -5.279984 4 C px 195 -4.816763 8 C px 128 3.806141 5 C py 165 -3.469441 7 C s 99 3.035218 4 C py Vector 287 Occ=0.000000D+00 E= 1.685826D+00 MO Center= -2.4D-01, -1.7D-02, -4.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.349942 11 C s 223 -5.923678 9 C s 254 5.344492 10 C py 426 5.273492 16 N s 430 4.693022 16 N s 165 -4.461908 7 C s 310 -4.469039 12 N s 252 4.426964 10 C s 43 4.260614 2 N s 39 -4.216073 2 N s Vector 288 Occ=0.000000D+00 E= 1.693654D+00 MO Center= -2.0D-01, 1.6D-01, -4.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.267841 5 C s 281 -6.710243 11 C s 165 -5.101242 7 C s 169 -5.059085 7 C s 122 -4.698978 5 C s 426 -4.678839 16 N s 430 4.301138 16 N s 310 4.208809 12 N s 194 -4.152136 8 C s 145 -3.856416 5 C dzz Vector 289 Occ=0.000000D+00 E= 1.717132D+00 MO Center= -1.0D+00, -7.5D-02, -5.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.966707 8 C s 281 -10.692831 11 C s 97 8.049076 4 C s 426 -6.859500 16 N s 126 6.720095 5 C s 252 5.038391 10 C s 98 4.811021 4 C px 223 -4.342507 9 C s 225 -4.152312 9 C py 43 -3.760293 2 N s Vector 290 Occ=0.000000D+00 E= 1.722634D+00 MO Center= -1.8D-01, -7.9D-01, -3.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.868798 9 C s 281 9.959814 11 C s 225 -8.200955 9 C py 252 -8.183610 10 C s 426 -7.374849 16 N s 126 -7.160021 5 C s 194 -5.493016 8 C s 196 5.218903 8 C py 195 -4.764535 8 C px 397 4.726692 15 O s Vector 291 Occ=0.000000D+00 E= 1.730127D+00 MO Center= -2.4D-01, -9.4D-01, -1.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.103109 5 C s 194 -13.234822 8 C s 223 10.107775 9 C s 97 -8.403501 4 C s 39 7.819554 2 N s 310 -6.109497 12 N s 281 5.926496 11 C s 224 -5.016152 9 C px 253 5.014103 10 C px 252 -4.964519 10 C s Vector 292 Occ=0.000000D+00 E= 1.744941D+00 MO Center= 3.3D-01, -6.4D-01, -1.9D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.282803 9 C s 194 -8.298203 8 C s 310 -8.197456 12 N s 126 -7.269890 5 C s 253 6.706820 10 C px 224 -6.236177 9 C px 195 -5.360390 8 C px 43 -4.780424 2 N s 97 4.481650 4 C s 225 -4.299227 9 C py Vector 293 Occ=0.000000D+00 E= 1.761216D+00 MO Center= -9.9D-01, -5.3D-02, -5.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 13.648227 10 C s 223 -9.677916 9 C s 225 7.781931 9 C py 194 7.388319 8 C s 98 -6.818691 4 C px 283 -6.707489 11 C py 397 -6.101816 15 O s 253 -5.967140 10 C px 99 5.131989 4 C py 196 -4.991818 8 C py Vector 294 Occ=0.000000D+00 E= 1.776882D+00 MO Center= -7.8D-01, -7.7D-02, -8.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 -7.469985 9 C py 254 -7.460871 10 C py 196 7.280710 8 C py 126 5.530679 5 C s 224 5.460055 9 C px 282 -5.023692 11 C px 223 4.974643 9 C s 194 -4.438250 8 C s 197 4.128616 8 C pz 98 -4.089730 4 C px Vector 295 Occ=0.000000D+00 E= 1.792924D+00 MO Center= 1.6D-01, 9.5D-01, 1.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.158027 4 C s 281 -7.952593 11 C s 196 7.736158 8 C py 169 -7.168285 7 C s 427 -6.488461 16 N px 430 -5.167915 16 N s 484 -4.789531 18 O s 165 -4.069757 7 C s 225 -3.988971 9 C py 130 3.945215 5 C s Vector 296 Occ=0.000000D+00 E= 1.805988D+00 MO Center= -4.8D-01, 1.1D-01, -3.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 22.192480 5 C s 122 -7.253308 5 C s 140 -5.230012 5 C dxx 127 4.981066 5 C px 281 -4.607186 11 C s 224 4.483102 9 C px 39 -4.347527 2 N s 145 -4.071815 5 C dzz 165 -3.846639 7 C s 196 3.703891 8 C py Vector 297 Occ=0.000000D+00 E= 1.820048D+00 MO Center= -2.4D-02, -2.8D-01, -2.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.418654 11 C s 310 -7.165595 12 N s 224 -5.620387 9 C px 253 5.616780 10 C px 195 -5.357839 8 C px 39 -4.773061 2 N s 196 -4.721721 8 C py 223 4.644472 9 C s 99 -4.164769 4 C py 126 3.877184 5 C s Vector 298 Occ=0.000000D+00 E= 1.825484D+00 MO Center= 1.1D+00, -1.4D-01, 3.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.385643 5 C s 252 -3.810004 10 C s 97 -3.661544 4 C s 281 3.473833 11 C s 131 3.012160 5 C px 254 2.772791 10 C py 165 2.534902 7 C s 546 -2.256701 23 H s 98 2.140641 4 C px 127 2.111562 5 C px Vector 299 Occ=0.000000D+00 E= 1.847048D+00 MO Center= -2.6D-01, 2.5D-01, -9.9D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.972135 9 C s 426 -7.803638 16 N s 195 -6.122903 8 C px 97 -6.090173 4 C s 225 -4.920228 9 C py 310 -4.598071 12 N s 196 4.235700 8 C py 428 3.687845 16 N py 253 3.466253 10 C px 281 3.446183 11 C s Vector 300 Occ=0.000000D+00 E= 1.857734D+00 MO Center= -1.1D+00, -4.9D-02, -1.1D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 15.163404 7 C s 126 -12.773776 5 C s 161 -7.458695 7 C s 223 5.642445 9 C s 182 -5.482081 7 C dyy 179 -4.857999 7 C dxx 122 4.777060 5 C s 102 4.207666 4 C px 168 4.113077 7 C pz 143 3.961726 5 C dyy Vector 301 Occ=0.000000D+00 E= 1.867922D+00 MO Center= -6.4D-01, 1.0D-01, -1.9D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.516405 10 C s 126 5.759670 5 C s 223 -5.157114 9 C s 225 4.934044 9 C py 97 3.389930 4 C s 122 -3.302626 5 C s 196 -3.008454 8 C py 397 -2.931181 15 O s 281 -2.864925 11 C s 140 -2.815622 5 C dxx Vector 302 Occ=0.000000D+00 E= 1.895214D+00 MO Center= 3.5D-01, -2.9D-01, 1.9D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.675066 5 C s 223 7.292341 9 C s 281 6.024297 11 C s 253 5.533513 10 C px 426 -4.626951 16 N s 310 -4.583358 12 N s 196 4.491290 8 C py 195 -4.401488 8 C px 311 4.015933 12 N px 225 -3.966656 9 C py Vector 303 Occ=0.000000D+00 E= 1.918770D+00 MO Center= -1.1D+00, -3.7D-01, -7.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.969024 5 C s 223 8.716266 9 C s 194 -8.280401 8 C s 281 7.266323 11 C s 252 -6.908974 10 C s 165 -5.443840 7 C s 253 5.240958 10 C px 97 -5.208435 4 C s 225 -4.020239 9 C py 161 3.818204 7 C s Vector 304 Occ=0.000000D+00 E= 1.952399D+00 MO Center= -2.7D-02, -1.2D+00, -1.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 11.961707 10 C px 194 -10.797595 8 C s 310 -10.720645 12 N s 126 9.788948 5 C s 223 9.409475 9 C s 97 -7.923890 4 C s 39 7.298328 2 N s 99 7.192688 4 C py 225 -6.699325 9 C py 311 5.920618 12 N px Vector 305 Occ=0.000000D+00 E= 1.967447D+00 MO Center= 5.2D-01, -1.4D-01, 1.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.397423 5 C s 165 -4.497742 7 C s 310 -4.199074 12 N s 43 4.095390 2 N s 122 -4.091887 5 C s 39 -3.976773 2 N s 140 -3.890152 5 C dxx 430 3.871790 16 N s 97 -3.670117 4 C s 130 -3.392617 5 C s Vector 306 Occ=0.000000D+00 E= 1.983182D+00 MO Center= -1.4D-01, 4.4D-01, 4.7D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -10.080845 16 N s 196 9.706478 8 C py 252 -7.148084 10 C s 223 6.018075 9 C s 195 -5.747172 8 C px 428 5.613217 16 N py 39 4.678422 2 N s 427 -4.497778 16 N px 225 -4.205497 9 C py 281 3.971888 11 C s Vector 307 Occ=0.000000D+00 E= 2.000161D+00 MO Center= 1.6D+00, -5.0D-01, 5.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.916954 9 C s 426 -6.216442 16 N s 254 -5.652414 10 C py 312 5.362551 12 N py 195 -5.065342 8 C px 39 -4.714085 2 N s 310 -4.357422 12 N s 368 3.840450 14 O s 281 -3.000947 11 C s 41 -2.876712 2 N py Vector 308 Occ=0.000000D+00 E= 2.023465D+00 MO Center= 4.1D-01, -7.4D-02, 1.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.399687 11 C s 310 -10.445976 12 N s 426 -9.723355 16 N s 253 6.528334 10 C px 126 -6.226828 5 C s 98 -4.860891 4 C px 196 3.716297 8 C py 430 3.687360 16 N s 128 3.359369 5 C py 282 -3.359878 11 C px Vector 309 Occ=0.000000D+00 E= 2.029664D+00 MO Center= 1.7D-01, -9.6D-01, 6.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.642080 2 N s 426 -10.312625 16 N s 223 9.104590 9 C s 281 -7.634957 11 C s 254 -6.869468 10 C py 196 6.092662 8 C py 225 -6.068334 9 C py 43 -5.435207 2 N s 126 5.424278 5 C s 41 4.543377 2 N py Vector 310 Occ=0.000000D+00 E= 2.049047D+00 MO Center= -9.8D-01, -7.8D-01, -2.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.999072 2 N s 426 -8.530170 16 N s 281 8.471886 11 C s 98 -6.182214 4 C px 97 -5.422037 4 C s 196 5.256556 8 C py 99 5.221511 4 C py 282 -5.033534 11 C px 43 -4.860078 2 N s 40 4.235811 2 N px Vector 311 Occ=0.000000D+00 E= 2.057342D+00 MO Center= 8.0D-02, -5.4D-01, 4.9D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 15.262819 12 N s 39 -13.866288 2 N s 426 -10.264249 16 N s 253 -6.242048 10 C px 43 5.944790 2 N s 97 5.959915 4 C s 98 -4.672716 4 C px 169 4.675174 7 C s 128 4.618391 5 C py 41 -4.146817 2 N py Vector 312 Occ=0.000000D+00 E= 2.065794D+00 MO Center= -1.7D-01, 2.1D-01, 4.5D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.580347 9 C s 195 -10.953879 8 C px 39 10.507198 2 N s 99 6.366073 4 C py 43 -5.688579 2 N s 254 -5.569658 10 C py 194 -5.112065 8 C s 224 -4.788848 9 C px 428 4.521049 16 N py 426 -4.287634 16 N s Vector 313 Occ=0.000000D+00 E= 2.082624D+00 MO Center= -1.3D+00, 7.9D-01, -3.2D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 14.647216 16 N s 281 9.556977 11 C s 194 -9.183884 8 C s 98 -8.285228 4 C px 128 8.233689 5 C py 430 -6.109547 16 N s 282 -4.935229 11 C px 310 -4.359297 12 N s 253 4.040902 10 C px 100 -3.981378 4 C pz Vector 314 Occ=0.000000D+00 E= 2.092405D+00 MO Center= 1.7D-01, 2.9D-02, 1.2D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.132135 11 C s 254 7.994668 10 C py 310 7.725704 12 N s 98 -6.397523 4 C px 283 5.277139 11 C py 39 -5.163181 2 N s 196 -5.048343 8 C py 97 -4.907282 4 C s 126 -4.361767 5 C s 99 -4.318633 4 C py Vector 315 Occ=0.000000D+00 E= 2.110254D+00 MO Center= 5.8D-03, 1.1D+00, 2.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.541291 11 C s 98 -5.505907 4 C px 169 -5.124378 7 C s 195 -4.578275 8 C px 224 -4.228749 9 C px 254 4.051595 10 C py 253 3.712285 10 C px 196 -3.647722 8 C py 126 -3.489938 5 C s 97 -3.302566 4 C s Vector 316 Occ=0.000000D+00 E= 2.119234D+00 MO Center= -4.2D-01, 1.1D+00, 7.3D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 7.335914 5 C py 401 5.549560 15 O s 546 -5.462448 23 H s 97 5.040800 4 C s 254 -4.408271 10 C py 196 4.267002 8 C py 225 -4.284177 9 C py 194 -4.058494 8 C s 169 -3.253076 7 C s 426 3.085694 16 N s Vector 317 Occ=0.000000D+00 E= 2.145696D+00 MO Center= 4.3D-01, 9.7D-01, 3.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.271822 12 N s 225 -3.735176 9 C py 252 -3.732293 10 C s 196 3.540739 8 C py 39 3.433652 2 N s 129 3.399509 5 C pz 314 -3.321272 12 N s 130 3.267260 5 C s 430 -3.229781 16 N s 97 -2.689341 4 C s Vector 318 Occ=0.000000D+00 E= 2.149930D+00 MO Center= -5.6D-01, 3.8D-01, -1.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.719386 5 C s 310 10.384347 12 N s 196 8.651878 8 C py 169 7.287325 7 C s 99 -6.675528 4 C py 281 -5.669188 11 C s 223 -5.273549 9 C s 127 5.196725 5 C px 129 4.898138 5 C pz 98 4.832193 4 C px Vector 319 Occ=0.000000D+00 E= 2.181497D+00 MO Center= 9.8D-01, -1.3D+00, 3.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.411558 10 C s 169 -3.251932 7 C s 98 3.165322 4 C px 298 2.674133 11 C dyy 126 2.534166 5 C s 112 2.315646 4 C dxy 295 -2.232147 11 C dxx 194 -2.191138 8 C s 269 2.138328 10 C dyy 267 -2.091925 10 C dxy Vector 320 Occ=0.000000D+00 E= 2.216435D+00 MO Center= 7.5D-01, 1.0D+00, 4.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.161795 11 C s 98 -3.702626 4 C px 282 -3.273733 11 C px 223 3.153171 9 C s 310 -3.134183 12 N s 97 -3.000622 4 C s 253 2.793031 10 C px 254 -2.392950 10 C py 39 -2.178424 2 N s 252 -1.879076 10 C s Vector 321 Occ=0.000000D+00 E= 2.221941D+00 MO Center= -7.3D-01, -2.2D+00, -2.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.787962 9 C s 281 -4.642672 11 C s 195 -3.976423 8 C px 194 -3.564610 8 C s 426 -3.532423 16 N s 196 3.040844 8 C py 254 -2.965078 10 C py 112 -2.408062 4 C dxy 225 -2.356137 9 C py 39 2.219198 2 N s Vector 322 Occ=0.000000D+00 E= 2.273076D+00 MO Center= 3.7D-01, -4.5D-01, 1.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.271973 11 C s 97 -5.403513 4 C s 535 5.053641 22 H s 296 4.990102 11 C dxy 39 -4.594910 2 N s 283 3.614175 11 C py 254 3.433149 10 C py 252 -3.398611 10 C s 298 -3.330509 11 C dyy 112 3.093722 4 C dxy Vector 323 Occ=0.000000D+00 E= 2.317173D+00 MO Center= -4.8D-01, 1.2D+00, 1.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 16.126177 16 N s 126 -7.152808 5 C s 196 -6.746792 8 C py 401 -5.218001 15 O s 225 4.770871 9 C py 535 4.323985 22 H s 422 -3.922110 16 N s 266 3.668541 10 C dxx 546 3.677573 23 H s 296 3.575273 11 C dxy Vector 324 Occ=0.000000D+00 E= 2.331338D+00 MO Center= 4.7D-02, 2.2D-01, 1.9D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.110087 2 N s 310 3.227794 12 N s 238 -3.144747 9 C dxy 43 -2.617694 2 N s 169 -2.376091 7 C s 266 2.196830 10 C dxx 209 -1.969051 8 C dxy 130 1.905926 5 C s 240 -1.811660 9 C dyy 53 -1.768897 2 N dxx Vector 325 Occ=0.000000D+00 E= 2.349654D+00 MO Center= 3.3D-01, 1.5D-01, 3.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 5.791641 16 N s 535 -4.278616 22 H s 39 -4.180091 2 N s 225 3.937224 9 C py 196 -3.791800 8 C py 401 -3.204372 15 O s 298 3.155260 11 C dyy 43 -2.983486 2 N s 296 -2.981676 11 C dxy 455 -2.845398 17 O s Vector 326 Occ=0.000000D+00 E= 2.362742D+00 MO Center= 3.2D-01, 1.2D+00, 4.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.654982 2 N s 310 -2.056295 12 N s 169 1.761768 7 C s 97 1.697979 4 C s 238 -1.694253 9 C dxy 209 -1.513774 8 C dxy 328 -1.397728 12 N dyz 430 1.342168 16 N s 281 -1.206378 11 C s 130 -1.106197 5 C s Vector 327 Occ=0.000000D+00 E= 2.378160D+00 MO Center= -5.2D-01, -1.6D+00, -1.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.024210 7 C s 535 3.059011 22 H s 133 2.577009 5 C pz 43 2.556476 2 N s 130 -2.511501 5 C s 296 2.459630 11 C dxy 426 2.410881 16 N s 298 -2.273670 11 C dyy 266 2.036952 10 C dxx 112 1.899726 4 C dxy Vector 328 Occ=0.000000D+00 E= 2.422902D+00 MO Center= 1.0D+00, -4.7D-02, 4.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.607289 12 N s 281 -3.671538 11 C s 327 -3.218731 12 N dyy 324 -3.166464 12 N dxx 306 -2.793541 12 N s 314 2.657567 12 N s 253 -2.587569 10 C px 426 -2.425309 16 N s 43 -2.290348 2 N s 266 2.189445 10 C dxx Vector 329 Occ=0.000000D+00 E= 2.437486D+00 MO Center= 5.2D-01, -3.3D-01, 2.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.159670 2 N s 223 4.209493 9 C s 310 -2.781750 12 N s 194 -2.733410 8 C s 126 -2.703487 5 C s 99 2.461124 4 C py 53 -2.249526 2 N dxx 195 -1.858461 8 C px 254 -1.767570 10 C py 430 1.769438 16 N s Vector 330 Occ=0.000000D+00 E= 2.478635D+00 MO Center= -3.9D-01, 1.4D+00, 2.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 4.016565 17 O s 126 3.557537 5 C s 209 -3.131011 8 C dxy 223 3.044857 9 C s 238 -2.959405 9 C dxy 43 -2.538359 2 N s 440 -2.530095 16 N dxx 211 2.517206 8 C dyy 310 -2.473404 12 N s 399 -2.423255 15 O py Vector 331 Occ=0.000000D+00 E= 2.512842D+00 MO Center= 7.7D-01, 1.3D+00, 6.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 14.058447 15 O s 426 -7.375986 16 N s 225 -7.206670 9 C py 196 5.305468 8 C py 310 -5.244077 12 N s 252 -4.916194 10 C s 398 -4.903501 15 O px 240 -4.064395 9 C dyy 545 -3.742428 23 H s 430 3.483152 16 N s Vector 332 Occ=0.000000D+00 E= 2.562237D+00 MO Center= -6.4D-01, 1.2D+00, 5.4D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.992510 5 C s 455 -5.080774 17 O s 296 4.102245 11 C dxy 99 -3.870507 4 C py 194 -3.804967 8 C s 283 3.171444 11 C py 112 3.151789 4 C dxy 484 -3.140116 18 O s 39 -3.077944 2 N s 238 -3.065900 9 C dxy Vector 333 Occ=0.000000D+00 E= 2.596534D+00 MO Center= 5.4D-01, 1.7D-01, 3.1D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.897214 15 O s 225 -3.650223 9 C py 252 -2.954006 10 C s 368 2.959742 14 O s 219 -2.876440 9 C s 310 -2.885156 12 N s 545 -2.822200 23 H s 267 -2.655709 10 C dxy 430 2.591535 16 N s 398 -2.552717 15 O px Vector 334 Occ=0.000000D+00 E= 2.618158D+00 MO Center= 3.3D-01, 1.4D+00, 4.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 6.556684 9 C py 194 5.281126 8 C s 397 -5.291504 15 O s 223 -5.131851 9 C s 401 -4.647726 15 O s 455 4.406029 17 O s 195 4.321065 8 C px 430 4.297461 16 N s 399 3.893917 15 O py 224 3.763102 9 C px Vector 335 Occ=0.000000D+00 E= 2.633149D+00 MO Center= 9.1D-01, 4.8D-01, 4.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.258377 16 N s 455 6.095377 17 O s 339 -5.269167 13 O s 310 4.984466 12 N s 426 -3.671385 16 N s 428 -3.374532 16 N py 10 -3.270301 1 O s 368 -3.248695 14 O s 397 3.043307 15 O s 39 2.993661 2 N s Vector 336 Occ=0.000000D+00 E= 2.644079D+00 MO Center= -9.0D-01, -1.1D+00, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.406514 2 N s 43 -6.090162 2 N s 68 -6.068297 3 O s 169 -5.274088 7 C s 10 -4.935972 1 O s 97 -3.493355 4 C s 69 -3.003160 3 O px 130 2.720898 5 C s 282 -2.444969 11 C px 126 2.271508 5 C s Vector 337 Occ=0.000000D+00 E= 2.657241D+00 MO Center= 5.9D-01, 5.5D-01, 5.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 5.232666 14 O s 455 4.168610 17 O s 484 -3.866079 18 O s 428 -3.645505 16 N py 310 -3.596114 12 N s 314 3.470536 12 N s 195 3.408062 8 C px 10 -3.251546 1 O s 427 -3.211575 16 N px 223 -2.820405 9 C s Vector 338 Occ=0.000000D+00 E= 2.664551D+00 MO Center= 9.1D-01, 1.7D-01, 3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.651310 13 O s 312 -5.811663 12 N py 68 -4.470044 3 O s 368 -4.447987 14 O s 484 3.823192 18 O s 128 -3.464104 5 C py 426 -2.980336 16 N s 254 2.942979 10 C py 39 2.924209 2 N s 40 -2.820884 2 N px Vector 339 Occ=0.000000D+00 E= 2.690517D+00 MO Center= -1.9D-01, 9.5D-01, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.717410 9 C s 484 7.529891 18 O s 195 -7.070653 8 C px 426 -6.112998 16 N s 368 5.791245 14 O s 312 5.362373 12 N py 254 -5.289602 10 C py 427 5.201333 16 N px 169 4.716207 7 C s 455 -4.231931 17 O s Vector 340 Occ=0.000000D+00 E= 2.696431D+00 MO Center= -5.0D-01, -2.4D+00, -2.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.546883 1 O s 281 -7.675820 11 C s 68 -7.483084 3 O s 40 -7.394325 2 N px 98 6.676538 4 C px 126 4.801872 5 C s 41 4.724747 2 N py 12 3.837159 1 O py 312 3.843653 12 N py 169 -3.571002 7 C s Vector 341 Occ=0.000000D+00 E= 2.719638D+00 MO Center= -6.4D-01, 6.2D-01, -2.2D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.958593 8 C s 430 -7.339040 16 N s 126 -5.016186 5 C s 484 -4.644258 18 O s 97 4.159979 4 C s 296 4.014739 11 C dxy 459 3.921395 17 O s 546 -3.568929 23 H s 314 3.436350 12 N s 427 -3.400883 16 N px Vector 342 Occ=0.000000D+00 E= 2.791185D+00 MO Center= -4.2D-02, 1.1D+00, 7.1D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.240995 9 C s 281 5.217059 11 C s 238 5.126624 9 C dxy 97 -4.663197 4 C s 314 -4.351598 12 N s 209 4.042720 8 C dxy 257 3.862773 10 C px 195 -3.220834 8 C px 252 -3.235970 10 C s 372 3.036791 14 O s Vector 343 Occ=0.000000D+00 E= 2.804753D+00 MO Center= -5.7D-01, -1.9D+00, -1.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.844021 2 N s 281 -5.074204 11 C s 39 4.172637 2 N s 430 -3.938288 16 N s 72 -3.470043 3 O s 14 -3.021099 1 O s 98 2.735913 4 C px 128 -2.697684 5 C py 283 -2.704002 11 C py 112 2.398969 4 C dxy Vector 344 Occ=0.000000D+00 E= 2.834994D+00 MO Center= 1.8D+00, 1.3D-01, 6.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.794918 12 N s 310 5.165229 12 N s 430 -4.336314 16 N s 426 -3.874219 16 N s 223 -3.751981 9 C s 97 3.632649 4 C s 253 -3.364526 10 C px 282 3.273127 11 C px 372 -3.269411 14 O s 43 -2.883063 2 N s Vector 345 Occ=0.000000D+00 E= 2.855140D+00 MO Center= 7.4D-01, 3.5D-02, 3.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.885532 9 C s 97 -4.913594 4 C s 267 -4.206626 10 C dxy 169 -4.021474 7 C s 194 -3.605124 8 C s 314 -3.558129 12 N s 310 -3.423422 12 N s 219 -3.302380 9 C s 39 3.265474 2 N s 430 -3.203301 16 N s Vector 346 Occ=0.000000D+00 E= 2.903150D+00 MO Center= -3.7D-01, -1.4D-01, -2.8D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.083429 7 C s 43 5.817248 2 N s 397 4.984081 15 O s 130 -4.903225 5 C s 39 4.250498 2 N s 102 4.142997 4 C px 133 4.109355 5 C pz 281 -4.093891 11 C s 72 -3.865807 3 O s 225 -3.793522 9 C py Vector 347 Occ=0.000000D+00 E= 2.931982D+00 MO Center= -8.1D-01, 9.4D-01, -5.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.564963 5 C s 426 5.139519 16 N s 169 5.097539 7 C s 397 -4.468969 15 O s 430 3.552349 16 N s 133 3.200729 5 C pz 223 -3.029259 9 C s 130 -2.897900 5 C s 488 -2.529681 18 O s 545 2.475395 23 H s Vector 348 Occ=0.000000D+00 E= 2.950851D+00 MO Center= -6.6D-03, 1.3D-02, -1.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.204164 5 C s 169 -4.765700 7 C s 224 4.564928 9 C px 430 -4.390655 16 N s 281 -3.760235 11 C s 397 3.690295 15 O s 195 3.593346 8 C px 199 -3.421138 8 C px 130 3.062868 5 C s 133 -2.981217 5 C pz Vector 349 Occ=0.000000D+00 E= 2.981635D+00 MO Center= -3.4D-01, -1.8D-01, -7.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.902616 5 C s 281 -7.528790 11 C s 98 5.911948 4 C px 194 -5.854435 8 C s 196 4.779316 8 C py 282 3.944564 11 C px 169 -3.889406 7 C s 430 -3.319102 16 N s 130 3.107795 5 C s 197 2.926054 8 C pz Vector 350 Occ=0.000000D+00 E= 3.017103D+00 MO Center= 2.6D-01, 4.8D-02, -1.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.864017 5 C s 223 -4.281007 9 C s 43 -3.359049 2 N s 195 3.093303 8 C px 98 2.973633 4 C px 397 2.642926 15 O s 426 2.378955 16 N s 254 2.138946 10 C py 296 -2.139113 11 C dxy 282 2.030688 11 C px Vector 351 Occ=0.000000D+00 E= 3.029018D+00 MO Center= 8.8D-03, -1.3D-01, -4.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -6.739318 5 C s 97 6.329806 4 C s 281 -5.262322 11 C s 252 4.260162 10 C s 430 3.699192 16 N s 132 -3.201709 5 C py 253 -2.919314 10 C px 310 2.640572 12 N s 426 2.541169 16 N s 99 2.481475 4 C py Vector 352 Occ=0.000000D+00 E= 3.042033D+00 MO Center= -2.3D-01, 1.2D+00, -1.8D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.816459 9 C s 546 -4.726261 23 H s 430 3.757173 16 N s 545 2.697952 23 H s 254 -2.368821 10 C py 99 2.230747 4 C py 128 2.215387 5 C py 455 -1.927785 17 O s 310 -1.709499 12 N s 488 -1.708842 18 O s Vector 353 Occ=0.000000D+00 E= 3.050828D+00 MO Center= -1.9D-03, 6.1D-01, 4.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.844260 11 C s 546 3.732002 23 H s 132 -3.311355 5 C py 283 3.090637 11 C py 254 2.918431 10 C py 39 -2.517549 2 N s 98 -2.332018 4 C px 432 -2.272620 16 N py 224 -2.229485 9 C px 223 -2.202872 9 C s Vector 354 Occ=0.000000D+00 E= 3.074663D+00 MO Center= -4.5D-01, -2.3D-02, -1.2D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.889874 7 C s 126 -7.402258 5 C s 194 5.414834 8 C s 281 5.058087 11 C s 130 -4.268129 5 C s 98 -3.725094 4 C px 43 3.397774 2 N s 515 3.381233 20 H s 122 3.178957 5 C s 430 3.172644 16 N s Vector 355 Occ=0.000000D+00 E= 3.141957D+00 MO Center= -9.6D-02, 2.0D-01, -1.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.186895 9 C s 281 4.317736 11 C s 252 -3.534873 10 C s 14 -3.202431 1 O s 97 -2.870924 4 C s 147 2.732997 6 H s 253 2.741778 10 C px 286 2.511763 11 C px 44 2.429940 2 N px 254 -2.123368 10 C py Vector 356 Occ=0.000000D+00 E= 3.162141D+00 MO Center= -2.5D-01, -3.3D-01, -3.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.150422 4 C s 281 -3.883767 11 C s 194 3.365966 8 C s 372 2.961431 14 O s 316 2.561487 12 N py 535 -2.503019 22 H s 310 2.439690 12 N s 147 -2.420977 6 H s 253 -2.191170 10 C px 277 2.100272 11 C s Vector 357 Occ=0.000000D+00 E= 3.185271D+00 MO Center= 8.1D-02, -7.7D-02, -1.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.512611 11 C s 316 -2.181652 12 N py 126 -2.120922 5 C s 254 2.107965 10 C py 343 1.799288 13 O s 372 -1.580784 14 O s 252 -1.535346 10 C s 283 1.540930 11 C py 224 -1.504136 9 C px 286 -1.505791 11 C px Vector 358 Occ=0.000000D+00 E= 3.210304D+00 MO Center= -4.6D-01, -1.5D-01, -4.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.885633 5 C s 97 -8.407118 4 C s 194 -7.271764 8 C s 252 -6.830715 10 C s 281 6.705350 11 C s 283 4.113900 11 C py 223 4.054481 9 C s 99 -3.561543 4 C py 14 -3.513316 1 O s 165 3.527324 7 C s Vector 359 Occ=0.000000D+00 E= 3.294255D+00 MO Center= -9.5D-01, 1.0D-02, -1.0D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -4.320732 16 N s 281 4.104232 11 C s 147 -3.060241 6 H s 252 -2.941219 10 C s 455 -2.953548 17 O s 127 -2.524313 5 C px 165 -2.501721 7 C s 223 2.502877 9 C s 199 -2.469657 8 C px 169 -2.427550 7 C s Vector 360 Occ=0.000000D+00 E= 3.305219D+00 MO Center= -7.3D-01, 3.4D-01, -8.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.181681 16 N s 459 -3.982448 17 O s 43 -3.795723 2 N s 126 3.772254 5 C s 455 3.702368 17 O s 200 -3.114376 8 C py 72 3.014561 3 O s 488 -2.917841 18 O s 97 -2.709232 4 C s 223 2.478306 9 C s Vector 361 Occ=0.000000D+00 E= 3.306402D+00 MO Center= -2.6D-01, -6.3D-01, -6.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.156201 5 C s 43 5.367044 2 N s 165 -4.743782 7 C s 72 -3.337854 3 O s 10 2.947642 1 O s 397 2.828844 15 O s 314 2.770952 12 N s 515 2.708296 20 H s 372 -2.405158 14 O s 14 -2.310024 1 O s Vector 362 Occ=0.000000D+00 E= 3.339587D+00 MO Center= -1.7D-01, 7.2D-01, -2.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.264542 16 N s 343 7.379436 13 O s 455 6.434489 17 O s 459 -6.426764 17 O s 314 -5.965168 12 N s 126 5.267669 5 C s 339 -4.580059 13 O s 43 4.503279 2 N s 14 -4.402403 1 O s 316 -3.629706 12 N py Vector 363 Occ=0.000000D+00 E= 3.342870D+00 MO Center= 1.5D-01, -7.8D-01, -4.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.988544 2 N s 314 -7.319262 12 N s 14 -5.474078 1 O s 10 5.267192 1 O s 372 4.016487 14 O s 343 3.831636 13 O s 368 -3.832762 14 O s 339 -3.576901 13 O s 72 -3.269794 3 O s 68 2.973020 3 O s Vector 364 Occ=0.000000D+00 E= 3.372387D+00 MO Center= -2.8D-01, 2.5D-01, -2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 7.565532 17 O s 72 7.359204 3 O s 455 -6.761209 17 O s 343 6.188421 13 O s 68 -6.032181 3 O s 430 -5.729026 16 N s 314 -5.547868 12 N s 339 -4.875472 13 O s 43 -4.360011 2 N s 44 3.266960 2 N px Vector 365 Occ=0.000000D+00 E= 3.390437D+00 MO Center= -3.3D-01, -1.2D+00, -1.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.427569 1 O s 72 -9.511830 3 O s 44 -6.767360 2 N px 10 -6.244558 1 O s 68 6.172960 3 O s 488 -5.819634 18 O s 459 5.606907 17 O s 169 -4.650960 7 C s 126 4.612121 5 C s 45 4.266981 2 N py Vector 366 Occ=0.000000D+00 E= 3.394734D+00 MO Center= -1.2D+00, 4.6D-01, -3.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.865324 18 O s 484 -8.715253 18 O s 72 -8.299897 3 O s 430 -6.756432 16 N s 68 6.446456 3 O s 431 5.286392 16 N px 44 -4.957297 2 N px 397 -4.922708 15 O s 43 4.784684 2 N s 14 4.391880 1 O s Vector 367 Occ=0.000000D+00 E= 3.400598D+00 MO Center= 1.5D+00, 1.2D-01, 5.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 12.316203 13 O s 372 -10.491250 14 O s 316 -9.604587 12 N py 339 -9.027576 13 O s 488 7.324197 18 O s 368 7.051952 14 O s 14 6.372742 1 O s 459 -5.192882 17 O s 484 -5.216919 18 O s 10 -5.003473 1 O s Vector 368 Occ=0.000000D+00 E= 3.410074D+00 MO Center= 6.3D-01, -3.6D-01, 2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.482735 5 C s 372 8.625631 14 O s 368 -7.728182 14 O s 314 -7.413330 12 N s 484 -6.434642 18 O s 488 6.129899 18 O s 72 5.668197 3 O s 281 5.340610 11 C s 196 4.339093 8 C py 68 -4.260465 3 O s Vector 369 Occ=0.000000D+00 E= 3.418992D+00 MO Center= -2.5D-01, -3.3D-01, -1.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.996294 17 O s 455 -5.846022 17 O s 430 -5.607378 16 N s 343 4.645458 13 O s 72 -4.541483 3 O s 488 -4.360883 18 O s 316 -4.317639 12 N py 432 -4.126816 16 N py 372 -4.090548 14 O s 169 -3.951948 7 C s Vector 370 Occ=0.000000D+00 E= 3.439843D+00 MO Center= 2.4D-01, 3.6D-01, 1.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 4.228305 13 O s 223 3.807888 9 C s 43 3.422574 2 N s 126 -3.347995 5 C s 397 3.295890 15 O s 339 -3.232483 13 O s 459 3.187754 17 O s 132 -3.132438 5 C py 314 -3.109953 12 N s 225 -3.052049 9 C py Vector 371 Occ=0.000000D+00 E= 3.445589D+00 MO Center= 2.5D-01, -7.0D-01, 9.7D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.162530 1 O s 281 6.349535 11 C s 372 5.696352 14 O s 10 -5.650225 1 O s 43 -5.500221 2 N s 314 -5.267724 12 N s 103 -3.659647 4 C py 368 -3.583002 14 O s 97 -3.457224 4 C s 223 3.333941 9 C s Vector 372 Occ=0.000000D+00 E= 3.471068D+00 MO Center= 2.6D-01, 3.2D-01, 8.0D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 10.023488 15 O s 194 -7.950718 8 C s 225 -5.412212 9 C py 281 5.265429 11 C s 252 -5.172552 10 C s 430 4.795366 16 N s 223 4.683204 9 C s 196 4.050251 8 C py 459 -3.943439 17 O s 43 -3.892153 2 N s Vector 373 Occ=0.000000D+00 E= 3.482214D+00 MO Center= 6.1D-01, -9.4D-02, 1.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.800957 5 C s 314 5.206814 12 N s 252 -4.704825 10 C s 196 4.418168 8 C py 459 -4.332538 17 O s 343 -4.243715 13 O s 194 -3.739137 8 C s 484 -3.660477 18 O s 455 3.537344 17 O s 397 3.514080 15 O s Vector 374 Occ=0.000000D+00 E= 3.503400D+00 MO Center= -2.0D-01, -4.2D-01, -3.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.116044 4 C s 281 -6.756368 11 C s 252 6.373248 10 C s 283 -4.865297 11 C py 99 4.456559 4 C py 430 -4.438841 16 N s 397 -3.703188 15 O s 254 -3.506451 10 C py 43 -3.293740 2 N s 253 -3.171932 10 C px Vector 375 Occ=0.000000D+00 E= 3.509943D+00 MO Center= -2.0D-01, 7.8D-02, -1.5D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.760160 16 N s 372 3.787584 14 O s 488 -3.690009 18 O s 43 -3.612226 2 N s 223 -3.572789 9 C s 397 -3.438463 15 O s 195 3.311159 8 C px 200 -3.211033 8 C py 14 3.096528 1 O s 426 2.985155 16 N s Vector 376 Occ=0.000000D+00 E= 3.539978D+00 MO Center= -1.8D-01, -4.6D-02, -3.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.711098 5 C s 165 -8.367390 7 C s 169 -8.325575 7 C s 281 -6.007030 11 C s 130 4.196913 5 C s 223 -4.119530 9 C s 133 -3.103178 5 C pz 168 -2.801953 7 C pz 430 -2.629968 16 N s 122 -2.525506 5 C s Vector 377 Occ=0.000000D+00 E= 3.563200D+00 MO Center= -3.8D-01, 3.8D-02, -2.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.298024 2 N s 281 -5.803130 11 C s 169 5.285935 7 C s 126 -4.648549 5 C s 165 4.322676 7 C s 223 3.777695 9 C s 314 2.860682 12 N s 283 -2.810048 11 C py 130 -2.786511 5 C s 102 2.561593 4 C px Vector 378 Occ=0.000000D+00 E= 3.583730D+00 MO Center= -1.9D-01, 8.6D-02, -5.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -6.710127 7 C s 126 6.339906 5 C s 165 -5.781267 7 C s 194 -4.926134 8 C s 223 4.476807 9 C s 397 3.727463 15 O s 97 -3.355138 4 C s 225 -3.143246 9 C py 168 -2.829339 7 C pz 253 2.839356 10 C px Vector 379 Occ=0.000000D+00 E= 3.606661D+00 MO Center= -3.5D-02, -3.0D-01, -1.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.222712 5 C s 252 -11.162236 10 C s 97 -7.815574 4 C s 169 -6.843364 7 C s 281 5.510442 11 C s 253 4.822115 10 C px 283 4.818638 11 C py 225 -4.750721 9 C py 430 -4.407332 16 N s 165 -4.065307 7 C s Vector 380 Occ=0.000000D+00 E= 3.629980D+00 MO Center= 1.1D-01, -2.1D-01, -2.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.896626 5 C s 252 -5.772657 10 C s 169 -4.843830 7 C s 430 -3.866394 16 N s 196 3.547410 8 C py 43 -3.448579 2 N s 314 3.011775 12 N s 127 2.770261 5 C px 130 2.536532 5 C s 99 -2.519810 4 C py Vector 381 Occ=0.000000D+00 E= 3.643585D+00 MO Center= 1.9D-01, -2.4D-02, -1.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -3.698345 8 C s 128 3.386064 5 C py 97 2.682396 4 C s 430 2.409059 16 N s 99 1.960944 4 C py 98 -1.751219 4 C px 126 -1.645973 5 C s 225 -1.493294 9 C py 459 -1.455223 17 O s 195 1.441905 8 C px Vector 382 Occ=0.000000D+00 E= 3.664211D+00 MO Center= 6.6D-02, 3.9D-01, -1.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.863652 9 C s 314 -4.670406 12 N s 97 -4.159042 4 C s 127 3.691205 5 C px 195 -2.999985 8 C px 257 2.749398 10 C px 430 -2.618127 16 N s 99 -2.532267 4 C py 169 2.514701 7 C s 39 -2.456938 2 N s Vector 383 Occ=0.000000D+00 E= 3.671210D+00 MO Center= -1.7D-01, 1.6D-01, -2.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.487756 11 C s 98 -2.943989 4 C px 426 -2.916246 16 N s 97 -2.714814 4 C s 314 2.509761 12 N s 127 2.490411 5 C px 194 -2.231092 8 C s 252 -2.173463 10 C s 397 -2.134509 15 O s 430 2.109213 16 N s Vector 384 Occ=0.000000D+00 E= 3.677296D+00 MO Center= 1.1D-01, 8.3D-02, -1.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.137080 7 C s 97 -4.543531 4 C s 169 4.099270 7 C s 129 2.584543 5 C pz 43 2.533264 2 N s 195 2.374872 8 C px 14 -2.216217 1 O s 194 -2.213570 8 C s 168 2.126237 7 C pz 10 1.862833 1 O s Vector 385 Occ=0.000000D+00 E= 3.697279D+00 MO Center= 2.5D-02, -3.0D-01, -2.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.334058 10 C s 126 -5.644528 5 C s 165 -4.685570 7 C s 281 -4.404782 11 C s 169 -3.296054 7 C s 129 -3.210130 5 C pz 194 3.059152 8 C s 14 -3.026740 1 O s 253 -2.578307 10 C px 127 -2.384180 5 C px Vector 386 Occ=0.000000D+00 E= 3.700717D+00 MO Center= -5.6D-01, -1.4D-01, -9.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 4.533627 7 C s 169 4.104926 7 C s 314 -3.673391 12 N s 252 3.553410 10 C s 39 3.281745 2 N s 99 2.763450 4 C py 283 -2.520041 11 C py 43 2.496301 2 N s 126 -2.415517 5 C s 254 -2.340670 10 C py Vector 387 Occ=0.000000D+00 E= 3.715606D+00 MO Center= 2.4D-01, 1.3D-01, -1.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.854374 10 C s 126 3.793105 5 C s 194 -2.908815 8 C s 225 -2.523213 9 C py 253 2.302081 10 C px 397 2.132607 15 O s 98 1.754231 4 C px 196 1.576907 8 C py 515 1.527550 20 H s 147 -1.511047 6 H s Vector 388 Occ=0.000000D+00 E= 3.723298D+00 MO Center= -5.2D-01, -1.6D-01, -9.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.427185 4 C s 165 -3.545150 7 C s 194 3.024684 8 C s 223 -2.831032 9 C s 426 -2.810892 16 N s 430 -2.627403 16 N s 515 -2.437378 20 H s 282 2.298770 11 C px 129 -2.227870 5 C pz 169 -2.211554 7 C s Vector 389 Occ=0.000000D+00 E= 3.735481D+00 MO Center= 3.5D-02, -1.7D-01, -2.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -3.158081 9 C s 127 3.026484 5 C px 194 -3.014840 8 C s 430 2.896833 16 N s 169 2.575139 7 C s 254 2.442700 10 C py 147 2.391791 6 H s 126 2.137033 5 C s 252 2.048789 10 C s 282 2.025429 11 C px Vector 390 Occ=0.000000D+00 E= 3.778730D+00 MO Center= -4.3D-01, -1.3D-02, -5.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.393426 10 C s 254 -3.236182 10 C py 283 -2.982505 11 C py 282 -2.264905 11 C px 314 -2.216330 12 N s 281 -2.091647 11 C s 196 2.034802 8 C py 257 1.969286 10 C px 99 1.956268 4 C py 225 -1.800094 9 C py Vector 391 Occ=0.000000D+00 E= 3.784942D+00 MO Center= -9.2D-01, -3.3D-02, -1.4D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 3.487223 5 C px 430 2.793603 16 N s 166 -2.764646 7 C px 43 2.644859 2 N s 488 -2.316924 18 O s 515 2.028423 20 H s 223 -1.848480 9 C s 72 -1.788324 3 O s 484 1.707899 18 O s 148 1.680819 6 H s Vector 392 Occ=0.000000D+00 E= 3.796206D+00 MO Center= -6.4D-01, -3.1D-01, -1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 4.160297 5 C py 126 2.916286 5 C s 195 2.061222 8 C px 167 -1.979361 7 C py 196 1.939224 8 C py 180 1.894789 7 C dxy 223 -1.737683 9 C s 484 -1.576728 18 O s 197 1.455539 8 C pz 43 -1.435922 2 N s Vector 393 Occ=0.000000D+00 E= 3.815836D+00 MO Center= -3.6D-01, 2.2D-01, -3.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 5.448923 8 C px 98 -4.429392 4 C px 281 3.939866 11 C s 223 -3.568894 9 C s 224 3.499220 9 C px 194 3.373704 8 C s 282 -3.217591 11 C px 128 2.912970 5 C py 97 -2.774944 4 C s 197 2.738642 8 C pz Vector 394 Occ=0.000000D+00 E= 3.826926D+00 MO Center= -1.7D-01, -4.6D-01, -1.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.997153 9 C s 252 -5.917169 10 C s 194 -4.893484 8 C s 97 3.932880 4 C s 225 -3.447765 9 C py 196 3.164398 8 C py 397 3.120047 15 O s 253 2.922641 10 C px 128 2.878158 5 C py 141 2.337479 5 C dxy Vector 395 Occ=0.000000D+00 E= 3.831860D+00 MO Center= -5.0D-01, 3.3D-02, -6.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 6.002216 5 C py 97 4.247930 4 C s 126 -3.953594 5 C s 98 -3.709731 4 C px 223 -3.592469 9 C s 99 3.178087 4 C py 430 3.172807 16 N s 252 3.121339 10 C s 283 -2.979652 11 C py 196 2.747833 8 C py Vector 396 Occ=0.000000D+00 E= 3.863377D+00 MO Center= -4.1D-01, -3.5D-01, -4.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.463909 4 C s 126 -5.257191 5 C s 535 -3.002490 22 H s 99 2.964330 4 C py 129 -2.352836 5 C pz 128 2.267848 5 C py 525 2.183357 21 H s 147 2.139471 6 H s 225 2.102105 9 C py 277 1.940750 11 C s Vector 397 Occ=0.000000D+00 E= 3.881546D+00 MO Center= -3.6D-01, -1.0D-01, -6.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.028400 9 C s 194 -5.760162 8 C s 126 4.175991 5 C s 281 -4.057493 11 C s 252 -3.665130 10 C s 254 -2.998347 10 C py 97 2.577958 4 C s 225 -2.517022 9 C py 296 -2.242610 11 C dxy 505 -2.214922 19 H s Vector 398 Occ=0.000000D+00 E= 3.895902D+00 MO Center= -4.7D-01, -2.6D-01, -3.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.200211 5 C s 252 -6.363531 10 C s 194 -4.722401 8 C s 223 3.446419 9 C s 281 3.385779 11 C s 225 -3.223089 9 C py 196 2.984993 8 C py 97 -2.862192 4 C s 122 -2.457033 5 C s 430 -2.117734 16 N s Vector 399 Occ=0.000000D+00 E= 3.915905D+00 MO Center= -5.4D-01, 1.4D-01, -2.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.705437 7 C s 194 7.447614 8 C s 126 -5.914641 5 C s 223 -5.557373 9 C s 133 3.995106 5 C pz 97 3.821055 4 C s 130 -3.464406 5 C s 129 -2.610450 5 C pz 225 2.412188 9 C py 253 -2.298703 10 C px Vector 400 Occ=0.000000D+00 E= 3.924283D+00 MO Center= -8.2D-03, 3.6D-01, -1.8D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -7.897320 5 C s 97 7.188412 4 C s 169 6.812376 7 C s 194 6.102138 8 C s 397 3.951193 15 O s 130 -3.617916 5 C s 133 3.204046 5 C pz 99 2.854223 4 C py 225 -2.788826 9 C py 426 -2.687676 16 N s Vector 401 Occ=0.000000D+00 E= 3.941205D+00 MO Center= -5.9D-01, 3.2D-01, -8.5D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 2.666626 8 C px 223 -2.331625 9 C s 430 -2.095733 16 N s 169 -2.081710 7 C s 201 -1.897424 8 C pz 43 1.878436 2 N s 200 1.852118 8 C py 426 1.816646 16 N s 103 1.726043 4 C py 224 1.732737 9 C px Vector 402 Occ=0.000000D+00 E= 3.970849D+00 MO Center= 2.1D-01, 1.5D+00, 3.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.636717 10 C px 112 1.448324 4 C dxy 267 1.444872 10 C dxy 287 -1.410522 11 C py 296 1.273222 11 C dxy 314 -1.272202 12 N s 122 1.261318 5 C s 225 -1.241977 9 C py 97 -1.212988 4 C s 194 1.212665 8 C s Vector 403 Occ=0.000000D+00 E= 3.984747D+00 MO Center= 2.0D-01, 8.5D-02, 1.3D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.436635 5 C s 252 -8.966922 10 C s 97 -8.875095 4 C s 194 -8.604999 8 C s 223 7.848307 9 C s 225 -7.012498 9 C py 281 6.655930 11 C s 169 -6.149492 7 C s 397 4.935792 15 O s 253 4.589796 10 C px Vector 404 Occ=0.000000D+00 E= 3.992786D+00 MO Center= 1.9D-01, 1.1D-01, -7.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.806838 9 C s 194 -5.961219 8 C s 126 4.846382 5 C s 97 -4.599220 4 C s 252 -4.481001 10 C s 195 -2.549014 8 C px 112 -2.490643 4 C dxy 283 2.499132 11 C py 281 2.450003 11 C s 169 -2.427116 7 C s Vector 405 Occ=0.000000D+00 E= 4.000926D+00 MO Center= -4.2D-01, 2.9D-02, -4.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.263528 4 C s 126 -4.235632 5 C s 122 2.289059 5 C s 169 2.270348 7 C s 145 2.127282 5 C dzz 269 -2.110814 10 C dyy 238 -2.065342 9 C dxy 194 1.754881 8 C s 282 1.645014 11 C px 131 1.615637 5 C px Vector 406 Occ=0.000000D+00 E= 4.015179D+00 MO Center= -1.1D+00, -4.4D-02, -2.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.738710 11 C s 132 3.354929 5 C py 195 2.351050 8 C px 426 2.256188 16 N s 98 -2.086787 4 C px 430 -2.091553 16 N s 39 -2.050786 2 N s 128 1.976314 5 C py 43 1.700700 2 N s 97 -1.543909 4 C s Vector 407 Occ=0.000000D+00 E= 4.030587D+00 MO Center= -3.3D-01, 2.6D-01, -4.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.579888 8 C s 126 -5.628886 5 C s 223 -5.579801 9 C s 252 4.622633 10 C s 128 -3.259196 5 C py 296 2.525999 11 C dxy 254 2.422925 10 C py 112 2.364731 4 C dxy 144 -2.357566 5 C dyz 269 -2.067977 10 C dyy Vector 408 Occ=0.000000D+00 E= 4.079497D+00 MO Center= -4.2D-01, -2.0D-01, -6.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.329131 7 C s 194 -2.862079 8 C s 238 -2.805322 9 C dxy 147 -2.543737 6 H s 269 -2.426520 10 C dyy 169 -2.342625 7 C s 397 2.075635 15 O s 142 -1.949259 5 C dxz 122 1.811509 5 C s 209 -1.819127 8 C dxy Vector 409 Occ=0.000000D+00 E= 4.083992D+00 MO Center= -3.1D-01, -4.8D-02, -3.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.051874 11 C s 296 3.082363 11 C dxy 112 3.047081 4 C dxy 238 3.001966 9 C dxy 252 -2.844035 10 C s 196 2.824305 8 C py 97 -2.658424 4 C s 10 -2.321675 1 O s 427 -2.330750 16 N px 40 2.113232 2 N px Vector 410 Occ=0.000000D+00 E= 4.114043D+00 MO Center= 6.3D-01, -1.2D+00, 7.4D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.351999 7 C s 169 2.457448 7 C s 281 2.297798 11 C s 194 -2.170250 8 C s 254 1.976747 10 C py 130 -1.786248 5 C s 97 -1.618029 4 C s 267 1.462187 10 C dxy 133 1.421573 5 C pz 99 -1.381829 4 C py Vector 411 Occ=0.000000D+00 E= 4.141250D+00 MO Center= 3.4D-01, -2.3D-01, 5.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.039070 10 C s 238 -2.799011 9 C dxy 169 -2.291008 7 C s 281 -2.232200 11 C s 254 -1.974468 10 C py 241 -1.947422 9 C dyz 397 1.821533 15 O s 93 1.657180 4 C s 111 1.648499 4 C dxx 194 1.584198 8 C s Vector 412 Occ=0.000000D+00 E= 4.158772D+00 MO Center= -9.7D-01, -6.4D-02, -1.2D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.158897 11 C s 97 -4.426613 4 C s 223 -3.569720 9 C s 128 2.297231 5 C py 194 2.276015 8 C s 98 -2.189345 4 C px 277 -1.948835 11 C s 144 1.908784 5 C dyz 535 1.884304 22 H s 169 -1.803921 7 C s Vector 413 Occ=0.000000D+00 E= 4.170711D+00 MO Center= -4.6D-01, -3.1D-01, -8.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.426883 11 C s 254 3.126916 10 C py 535 2.664766 22 H s 296 2.635732 11 C dxy 223 -2.268969 9 C s 169 -2.244629 7 C s 194 -1.945115 8 C s 224 -1.873839 9 C px 298 -1.730270 11 C dyy 299 1.632055 11 C dyz Vector 414 Occ=0.000000D+00 E= 4.211408D+00 MO Center= -3.3D-01, 4.0D-03, -4.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.562068 5 C s 223 -6.657976 9 C s 195 4.782892 8 C px 194 4.372515 8 C s 224 4.377828 9 C px 277 -3.616430 11 C s 269 3.588333 10 C dyy 93 3.374582 4 C s 295 -3.179457 11 C dxx 98 3.152652 4 C px Vector 415 Occ=0.000000D+00 E= 4.244978D+00 MO Center= -3.6D-01, -2.5D-01, -7.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.336994 9 C s 281 4.178491 11 C s 535 4.056452 22 H s 252 -3.541214 10 C s 298 -3.391057 11 C dyy 277 -3.372785 11 C s 194 -3.255504 8 C s 296 2.487813 11 C dxy 219 -2.341502 9 C s 248 2.006704 10 C s Vector 416 Occ=0.000000D+00 E= 4.245974D+00 MO Center= -2.6D-01, 6.1D-02, -9.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.448306 11 C s 252 -6.943319 10 C s 223 6.774616 9 C s 126 -5.142312 5 C s 97 -3.589222 4 C s 277 -3.399419 11 C s 269 2.828847 10 C dyy 98 -2.685979 4 C px 282 -2.591500 11 C px 295 -2.330667 11 C dxx Vector 417 Occ=0.000000D+00 E= 4.276309D+00 MO Center= -2.6D-01, -1.3D-01, -1.1D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.559613 11 C s 426 -1.860605 16 N s 266 1.581867 10 C dxx 252 -1.560137 10 C s 223 -1.527186 9 C s 208 -1.378778 8 C dxx 167 -1.319731 7 C py 126 1.271305 5 C s 128 1.271897 5 C py 298 -1.267866 11 C dyy Vector 418 Occ=0.000000D+00 E= 4.289294D+00 MO Center= -1.2D+00, -1.3D-01, -1.9D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.534393 5 C s 252 -3.276145 10 C s 97 -3.172399 4 C s 430 2.696222 16 N s 165 2.647238 7 C s 169 2.184284 7 C s 296 -2.042057 11 C dxy 196 2.029038 8 C py 130 -1.777405 5 C s 166 1.763295 7 C px Vector 419 Occ=0.000000D+00 E= 4.296744D+00 MO Center= -5.4D-01, 2.4D-02, -1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 3.811809 22 H s 298 -2.989268 11 C dyy 252 2.965512 10 C s 169 2.819294 7 C s 209 2.785627 8 C dxy 296 2.563598 11 C dxy 127 -2.549300 5 C px 128 -2.447208 5 C py 190 2.220993 8 C s 97 2.179279 4 C s Vector 420 Occ=0.000000D+00 E= 4.307329D+00 MO Center= -3.5D-01, -2.3D-02, -1.0D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.913427 10 C s 194 -2.967808 8 C s 535 1.930970 22 H s 209 -1.864029 8 C dxy 296 1.618059 11 C dxy 248 -1.554763 10 C s 112 1.461289 4 C dxy 169 1.459111 7 C s 397 1.350600 15 O s 97 1.333343 4 C s Vector 421 Occ=0.000000D+00 E= 4.344032D+00 MO Center= -2.1D-01, -2.3D-01, -2.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -5.866047 11 C s 97 5.528795 4 C s 223 3.856638 9 C s 194 -2.395035 8 C s 252 -2.244246 10 C s 426 2.103804 16 N s 248 1.867584 10 C s 98 1.856899 4 C px 282 1.853231 11 C px 401 -1.828901 15 O s Vector 422 Occ=0.000000D+00 E= 4.359443D+00 MO Center= -6.6D-01, 6.4D-02, -4.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 10.883415 10 C s 223 -8.011415 9 C s 194 7.885472 8 C s 126 -7.686939 5 C s 281 -7.481362 11 C s 97 6.515034 4 C s 99 3.575647 4 C py 196 -3.522258 8 C py 225 3.530551 9 C py 127 -3.328330 5 C px Vector 423 Occ=0.000000D+00 E= 4.382330D+00 MO Center= 3.8D-01, 1.2D+00, 2.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 4.425790 23 H s 401 -3.341969 15 O s 224 2.959487 9 C px 254 -2.870945 10 C py 459 -2.249786 17 O s 397 -1.893436 15 O s 238 1.866695 9 C dxy 282 -1.703639 11 C px 252 -1.623869 10 C s 343 -1.489877 13 O s Vector 424 Occ=0.000000D+00 E= 4.397862D+00 MO Center= -2.9D-01, 1.8D-01, 4.8D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.054475 10 C s 194 -2.529332 8 C s 128 2.365223 5 C py 266 1.494287 10 C dxx 316 1.438783 12 N py 240 -1.391147 9 C dyy 169 1.356157 7 C s 14 -1.301980 1 O s 238 -1.262981 9 C dxy 455 1.231019 17 O s Vector 425 Occ=0.000000D+00 E= 4.432658D+00 MO Center= -7.2D-01, 1.6D-01, -1.2D+00, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.539824 5 C s 97 7.873965 4 C s 281 -3.923136 11 C s 99 3.573494 4 C py 165 -3.522586 7 C s 127 -3.369811 5 C px 194 3.216490 8 C s 169 -2.893128 7 C s 252 2.860199 10 C s 546 2.795260 23 H s Vector 426 Occ=0.000000D+00 E= 4.449727D+00 MO Center= -1.1D-01, 8.6D-01, -1.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.146225 9 C s 252 -4.114764 10 C s 281 3.911038 11 C s 97 -2.979486 4 C s 269 -2.862400 10 C dyy 194 -2.696740 8 C s 129 2.630932 5 C pz 237 2.240696 9 C dxx 296 1.894314 11 C dxy 225 -1.856887 9 C py Vector 427 Occ=0.000000D+00 E= 4.458658D+00 MO Center= -1.0D+00, 5.1D-01, -3.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.314434 8 C s 223 -5.554811 9 C s 128 -5.379665 5 C py 97 -4.225292 4 C s 196 -3.576445 8 C py 225 3.173164 9 C py 99 -2.521986 4 C py 397 -2.303007 15 O s 238 -2.216787 9 C dxy 488 2.198427 18 O s Vector 428 Occ=0.000000D+00 E= 4.525120D+00 MO Center= -1.2D+00, 3.2D-01, -3.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.296191 5 C s 97 -7.030037 4 C s 194 -6.224445 8 C s 252 -5.215494 10 C s 196 4.983648 8 C py 129 4.387604 5 C pz 223 4.362089 9 C s 122 -3.618840 5 C s 127 3.634033 5 C px 99 -3.499945 4 C py Vector 429 Occ=0.000000D+00 E= 4.562255D+00 MO Center= -5.6D-01, 1.1D-02, -1.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.554786 8 C s 224 4.064404 9 C px 254 -3.500839 10 C py 223 -3.329867 9 C s 126 -3.232903 5 C s 128 3.051058 5 C py 98 -3.030348 4 C px 238 -2.972676 9 C dxy 195 2.579102 8 C px 283 -2.497945 11 C py Vector 430 Occ=0.000000D+00 E= 4.584885D+00 MO Center= 1.1D+00, -4.7D-01, 4.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.301282 5 C s 225 -3.938435 9 C py 196 3.255226 8 C py 281 -3.106885 11 C s 254 -2.834869 10 C py 224 2.764141 9 C px 267 2.740285 10 C dxy 316 -2.712026 12 N py 343 2.150811 13 O s 372 -2.158416 14 O s Vector 431 Occ=0.000000D+00 E= 4.614831D+00 MO Center= 4.0D-02, -1.2D-01, -5.8D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.873951 10 C s 97 3.834869 4 C s 254 3.066566 10 C py 282 2.770565 11 C px 238 2.741272 9 C dxy 126 2.558508 5 C s 283 2.560342 11 C py 269 2.420046 10 C dyy 98 2.286294 4 C px 224 -2.297088 9 C px Vector 432 Occ=0.000000D+00 E= 4.650112D+00 MO Center= 2.2D-01, -6.6D-01, 9.5D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 5.098587 11 C px 254 4.889289 10 C py 223 -3.913337 9 C s 97 3.499772 4 C s 112 3.149264 4 C dxy 98 3.035052 4 C px 283 2.864683 11 C py 238 -2.679497 9 C dxy 99 -2.652370 4 C py 397 2.440882 15 O s Vector 433 Occ=0.000000D+00 E= 4.713437D+00 MO Center= -2.1D-01, -7.0D-02, -2.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.503494 5 C s 281 7.528504 11 C s 194 -5.516937 8 C s 296 -5.061270 11 C dxy 252 -4.895813 10 C s 97 -4.418024 4 C s 209 3.182523 8 C dxy 122 -3.047495 5 C s 397 3.038355 15 O s 269 3.002686 10 C dyy Vector 434 Occ=0.000000D+00 E= 4.815063D+00 MO Center= -1.0D+00, -6.1D-01, -1.0D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.868806 5 C s 194 -3.279985 8 C s 97 -3.206949 4 C s 223 2.504747 9 C s 122 -2.450535 5 C s 238 2.317434 9 C dxy 169 2.284813 7 C s 209 2.205408 8 C dxy 281 2.157231 11 C s 269 2.123876 10 C dyy Vector 435 Occ=0.000000D+00 E= 4.842569D+00 MO Center= 7.8D-01, -1.5D-01, 9.7D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.728440 5 C s 535 3.888443 22 H s 298 -2.917074 11 C dyy 266 2.870654 10 C dxx 248 2.578862 10 C s 281 -2.357343 11 C s 430 2.278551 16 N s 296 2.250771 11 C dxy 277 -2.184319 11 C s 426 -2.042766 16 N s Vector 436 Occ=0.000000D+00 E= 4.879494D+00 MO Center= -1.2D+00, 1.7D-01, -2.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.080639 16 N s 126 -2.144326 5 C s 39 -1.975255 2 N s 296 1.877519 11 C dxy 114 1.851111 4 C dyy 535 1.806843 22 H s 211 -1.778775 8 C dyy 112 1.758431 4 C dxy 97 1.732821 4 C s 190 -1.660348 8 C s Vector 437 Occ=0.000000D+00 E= 4.932413D+00 MO Center= 7.3D-01, -1.5D-01, 1.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.227077 12 N s 426 -3.388188 16 N s 39 -2.084149 2 N s 112 1.786472 4 C dxy 269 -1.760549 10 C dyy 97 1.699485 4 C s 281 -1.674154 11 C s 196 1.659242 8 C py 296 1.663775 11 C dxy 194 1.617934 8 C s Vector 438 Occ=0.000000D+00 E= 4.971144D+00 MO Center= 1.4D+00, -2.6D-02, 5.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.888773 4 C s 195 1.625785 8 C px 223 -1.534513 9 C s 322 1.481959 12 N dyz 328 -1.448271 12 N dyz 224 1.332968 9 C px 310 1.299837 12 N s 253 -1.231460 10 C px 426 1.221701 16 N s 281 -1.208918 11 C s Vector 439 Occ=0.000000D+00 E= 4.984729D+00 MO Center= 3.8D-01, -9.8D-01, 1.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.322926 5 C s 281 -1.724494 11 C s 194 -1.090647 8 C s 254 -1.037654 10 C py 320 1.012828 12 N dxz 49 -0.933087 2 N dxz 55 0.902106 2 N dxz 98 0.859618 4 C px 326 -0.859590 12 N dxz 223 0.817733 9 C s Vector 440 Occ=0.000000D+00 E= 4.998092D+00 MO Center= 1.1D+00, -9.2D-01, 3.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 2.063659 7 C s 281 -1.962844 11 C s 223 1.354401 9 C s 130 -1.265221 5 C s 320 1.181866 12 N dxz 254 -1.160170 10 C py 326 -1.116545 12 N dxz 224 1.039271 9 C px 43 0.864176 2 N s 133 0.810986 5 C pz Vector 441 Occ=0.000000D+00 E= 5.014229D+00 MO Center= -3.5D-01, 1.2D+00, 1.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.625880 5 C s 310 1.480931 12 N s 281 -1.325884 11 C s 223 -1.180940 9 C s 39 1.158487 2 N s 98 1.153395 4 C px 196 1.120076 8 C py 436 -1.117312 16 N dxz 442 1.056764 16 N dxz 194 1.006581 8 C s Vector 442 Occ=0.000000D+00 E= 5.018276D+00 MO Center= -8.9D-01, -2.0D+00, -3.9D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.602618 2 N dyz 57 -1.469394 2 N dyz 97 -1.233727 4 C s 223 -1.139907 9 C s 126 0.974490 5 C s 113 -0.942061 4 C dxz 525 -0.883358 21 H s 99 -0.795140 4 C py 54 0.782897 2 N dxy 254 0.759369 10 C py Vector 443 Occ=0.000000D+00 E= 5.038190D+00 MO Center= -1.3D+00, 1.6D+00, -1.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 438 1.480112 16 N dyz 444 -1.368993 16 N dyz 194 1.347513 8 C s 128 1.153977 5 C py 43 -0.795932 2 N s 132 -0.772953 5 C py 210 0.766043 8 C dxz 441 0.757047 16 N dxy 208 -0.720052 8 C dxx 144 0.706695 5 C dyz Vector 444 Occ=0.000000D+00 E= 5.126392D+00 MO Center= 3.9D-01, -8.8D-01, 1.8D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.726634 4 C dxy 296 2.563335 11 C dxy 281 -2.444819 11 C s 39 2.212010 2 N s 126 -2.209378 5 C s 430 2.172047 16 N s 343 1.715644 13 O s 535 1.559474 22 H s 122 1.446071 5 C s 287 1.423414 11 C py Vector 445 Occ=0.000000D+00 E= 5.135077D+00 MO Center= -6.1D-01, 1.6D+00, 3.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.762829 5 C s 281 1.690732 11 C s 296 -1.546100 11 C dxy 112 -1.528568 4 C dxy 39 -1.288582 2 N s 454 -1.209583 17 O pz 14 1.080961 1 O s 287 -1.019569 11 C py 450 0.963282 17 O pz 535 -0.906120 22 H s Vector 446 Occ=0.000000D+00 E= 5.142372D+00 MO Center= 1.2D+00, -1.0D+00, 6.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.404559 5 C s 133 1.010369 5 C pz 194 0.964434 8 C s 372 0.868485 14 O s 367 -0.829049 14 O pz 316 0.792757 12 N py 228 -0.787117 9 C px 426 -0.764017 16 N s 9 0.747093 1 O pz 223 -0.689946 9 C s Vector 447 Occ=0.000000D+00 E= 5.148621D+00 MO Center= 1.2D+00, -8.6D-01, 3.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 1.320631 17 O s 39 1.174730 2 N s 257 1.163415 10 C px 426 -1.117099 16 N s 126 1.098228 5 C s 267 -1.084817 10 C dxy 250 1.045610 10 C py 97 -0.972024 4 C s 430 -0.961927 16 N s 98 0.901629 4 C px Vector 448 Occ=0.000000D+00 E= 5.155201D+00 MO Center= 2.0D+00, -9.5D-01, 7.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.626497 9 C s 39 1.226402 2 N s 426 -1.226353 16 N s 43 1.100117 2 N s 367 1.075690 14 O pz 250 1.006448 10 C py 194 0.988455 8 C s 267 -0.975853 10 C dxy 238 0.951107 9 C dxy 254 -0.913618 10 C py Vector 449 Occ=0.000000D+00 E= 5.160832D+00 MO Center= -1.3D+00, -6.0D-01, -6.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.234766 1 O s 44 -1.219420 2 N px 128 -1.177058 5 C py 103 -1.101178 4 C py 72 -1.020180 3 O s 43 -1.001140 2 N s 67 -0.979450 3 O pz 431 0.943115 16 N px 104 -0.889743 4 C pz 488 0.855510 18 O s Vector 450 Occ=0.000000D+00 E= 5.164954D+00 MO Center= 7.2D-01, 3.6D-01, 3.2D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.718693 2 N s 296 2.521038 11 C dxy 112 2.205436 4 C dxy 314 1.808393 12 N s 97 -1.603198 4 C s 128 -1.555041 5 C py 343 -1.511343 13 O s 250 1.421523 10 C py 169 1.334580 7 C s 267 -1.306078 10 C dxy Vector 451 Occ=0.000000D+00 E= 5.174953D+00 MO Center= -2.0D+00, 3.2D-01, -7.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.007103 7 C s 223 0.974840 9 C s 483 0.937647 18 O pz 147 0.908684 6 H s 316 -0.856731 12 N py 343 0.819658 13 O s 479 -0.744963 18 O pz 127 0.738882 5 C px 372 -0.672147 14 O s 432 0.666532 16 N py Vector 452 Occ=0.000000D+00 E= 5.179364D+00 MO Center= 8.0D-01, 7.5D-01, 4.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -2.902111 16 N s 223 2.764919 9 C s 126 2.475046 5 C s 238 2.353389 9 C dxy 252 -2.281616 10 C s 195 -1.994526 8 C px 169 -1.850511 7 C s 267 -1.714436 10 C dxy 250 1.701663 10 C py 224 -1.631010 9 C px Vector 453 Occ=0.000000D+00 E= 5.188721D+00 MO Center= -6.6D-01, -1.5D-01, -3.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 -1.985618 11 C dxy 238 1.899003 9 C dxy 169 -1.740069 7 C s 130 1.672771 5 C s 223 1.663205 9 C s 343 1.587739 13 O s 209 1.505759 8 C dxy 269 1.452837 10 C dyy 316 -1.447577 12 N py 165 1.389048 7 C s Vector 454 Occ=0.000000D+00 E= 5.204320D+00 MO Center= -7.1D-01, -7.9D-01, -3.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.714043 5 C s 72 2.853813 3 O s 44 2.332516 2 N px 43 -2.200543 2 N s 122 -1.550527 5 C s 431 1.394076 16 N px 343 1.376493 13 O s 102 -1.351958 4 C px 228 1.341247 9 C px 54 1.284586 2 N dxy Vector 455 Occ=0.000000D+00 E= 5.215497D+00 MO Center= -8.1D-01, 8.8D-01, -6.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.711127 16 N s 169 3.166258 7 C s 126 -2.752348 5 C s 488 -2.584425 18 O s 199 2.498674 8 C px 130 -2.176349 5 C s 343 2.009591 13 O s 287 -1.940830 11 C py 257 1.883344 10 C px 316 -1.833438 12 N py Vector 456 Occ=0.000000D+00 E= 5.228082D+00 MO Center= -4.6D-01, -8.8D-01, -1.1D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.550278 2 N s 169 3.325716 7 C s 102 2.362513 4 C px 130 -1.966715 5 C s 343 1.834730 13 O s 39 -1.770177 2 N s 72 -1.745288 3 O s 316 -1.673313 12 N py 133 1.651137 5 C pz 535 1.547579 22 H s Vector 457 Occ=0.000000D+00 E= 5.233137D+00 MO Center= -6.0D-03, -6.5D-01, -2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.511424 3 O s 44 3.286368 2 N px 14 -3.180920 1 O s 132 -3.085730 5 C py 343 -2.763522 13 O s 286 2.471492 11 C px 488 -2.463691 18 O s 316 2.294687 12 N py 45 -2.163169 2 N py 430 1.913424 16 N s Vector 458 Occ=0.000000D+00 E= 5.258880D+00 MO Center= 1.3D+00, -3.8D-01, 6.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -3.989704 14 O s 430 -3.917520 16 N s 14 3.656319 1 O s 314 3.260751 12 N s 316 -3.272560 12 N py 459 2.993302 17 O s 43 -2.911728 2 N s 286 -2.695883 11 C px 44 -2.433570 2 N px 200 2.254332 8 C py Vector 459 Occ=0.000000D+00 E= 5.271595D+00 MO Center= 3.1D-01, 1.0D+00, 2.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.379219 8 C s 314 -2.860817 12 N s 459 2.833799 17 O s 430 -2.802315 16 N s 126 -2.380408 5 C s 372 2.322188 14 O s 224 2.292128 9 C px 43 2.066073 2 N s 195 1.749957 8 C px 14 -1.668124 1 O s Vector 460 Occ=0.000000D+00 E= 5.281026D+00 MO Center= -1.7D+00, 1.4D+00, -7.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 4.645550 18 O s 430 -3.693229 16 N s 431 3.543178 16 N px 132 2.511909 5 C py 43 2.256782 2 N s 459 -2.058592 17 O s 72 -2.021907 3 O s 199 -1.903508 8 C px 228 1.842026 9 C px 433 1.628954 16 N pz Vector 461 Occ=0.000000D+00 E= 5.294452D+00 MO Center= -1.3D+00, -1.3D+00, -8.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.179094 2 N s 72 -3.583589 3 O s 126 3.371987 5 C s 223 -2.568779 9 C s 44 -2.307587 2 N px 102 2.123206 4 C px 296 1.887225 11 C dxy 426 1.748247 16 N s 114 1.714543 4 C dyy 310 1.697050 12 N s Vector 462 Occ=0.000000D+00 E= 5.374237D+00 MO Center= 4.3D-01, -6.8D-01, 1.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.158163 5 C s 310 -5.890529 12 N s 39 -5.442620 2 N s 281 4.010375 11 C s 426 -3.529606 16 N s 223 3.446559 9 C s 122 -3.189529 5 C s 269 2.827231 10 C dyy 277 -2.631789 11 C s 248 2.262900 10 C s Vector 463 Occ=0.000000D+00 E= 5.518640D+00 MO Center= -6.2D-01, -6.7D-01, -1.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.938090 2 N s 426 -7.533750 16 N s 223 5.862788 9 C s 310 -4.457716 12 N s 225 -3.920175 9 C py 99 3.742566 4 C py 196 3.663067 8 C py 254 -2.750744 10 C py 253 2.720185 10 C px 43 -2.496869 2 N s Vector 464 Occ=0.000000D+00 E= 5.533473D+00 MO Center= 3.8D-01, 7.6D-01, 3.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -8.723565 16 N s 310 8.245518 12 N s 253 -4.158527 10 C px 281 -3.861036 11 C s 194 3.555024 8 C s 196 2.707487 8 C py 39 -2.693825 2 N s 224 2.574369 9 C px 97 2.340484 4 C s 248 -2.284662 10 C s Vector 465 Occ=0.000000D+00 E= 5.586056D+00 MO Center= 5.7D-01, -3.6D-01, 3.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.096453 7 C s 252 2.630436 10 C s 253 -2.566165 10 C px 126 -2.275626 5 C s 281 -2.200399 11 C s 97 2.081050 4 C s 223 -1.948997 9 C s 225 1.909967 9 C py 311 -1.911409 12 N px 194 1.875670 8 C s Vector 466 Occ=0.000000D+00 E= 5.595781D+00 MO Center= 3.5D-01, -6.0D-02, 2.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 2.493929 12 N dxy 267 2.460690 10 C dxy 223 -1.955113 9 C s 112 -1.618010 4 C dxy 310 1.625662 12 N s 128 1.467084 5 C py 253 -1.362597 10 C px 54 -1.336536 2 N dxy 440 1.124109 16 N dxx 426 -1.114362 16 N s Vector 467 Occ=0.000000D+00 E= 5.652201D+00 MO Center= -1.3D+00, 1.1D+00, -1.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 2.855184 16 N dxy 430 -2.585614 16 N s 196 2.521921 8 C py 281 -2.395855 11 C s 428 2.373963 16 N py 195 -2.261048 8 C px 209 -2.021441 8 C dxy 54 1.899655 2 N dxy 223 1.787015 9 C s 99 1.706569 4 C py Vector 468 Occ=0.000000D+00 E= 5.664457D+00 MO Center= 8.4D-01, -1.4D+00, 3.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 2.645494 9 C s 253 2.608187 10 C px 112 -2.054497 4 C dxy 311 2.018659 12 N px 252 -1.771218 10 C s 54 1.744372 2 N dxy 41 1.716012 2 N py 99 1.709949 4 C py 249 1.398472 10 C px 324 -1.381096 12 N dxx Vector 469 Occ=0.000000D+00 E= 5.778388D+00 MO Center= 1.1D-01, 1.3D+00, 3.1D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.726954 5 C s 267 4.064077 10 C dxy 209 3.217347 8 C dxy 325 3.156769 12 N dxy 225 -2.810408 9 C py 238 2.659270 9 C dxy 97 -2.634194 4 C s 122 -2.216258 5 C s 212 2.162806 8 C dyz 196 2.137796 8 C py Vector 470 Occ=0.000000D+00 E= 5.798546D+00 MO Center= -2.1D-01, -1.4D+00, -3.9D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.448475 5 C s 112 -4.446957 4 C dxy 296 -3.662690 11 C dxy 267 -3.233725 10 C dxy 194 -2.972640 8 C s 122 -2.792125 5 C s 325 -2.512173 12 N dxy 277 2.203337 11 C s 115 -2.055952 4 C dyz 54 -1.943134 2 N dxy Vector 471 Occ=0.000000D+00 E= 5.987889D+00 MO Center= 8.4D-01, 2.2D+00, 7.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 4.140642 9 C py 252 4.060389 10 C s 196 -3.489906 8 C py 426 2.582495 16 N s 223 -2.317502 9 C s 401 -2.289796 15 O s 126 -2.228950 5 C s 546 2.078385 23 H s 253 -2.051460 10 C px 254 2.002799 10 C py Vector 472 Occ=0.000000D+00 E= 6.235783D+00 MO Center= -1.7D-01, 2.2D+00, 4.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.426284 8 C s 223 -1.920888 9 C s 252 1.906564 10 C s 224 1.843467 9 C px 238 -1.810120 9 C dxy 426 1.673362 16 N s 195 1.517774 8 C px 196 -1.451640 8 C py 221 -1.382869 9 C py 395 -1.356347 15 O py Vector 473 Occ=0.000000D+00 E= 6.337240D+00 MO Center= -2.7D-01, 1.9D+00, 3.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 2.808357 8 C dxy 238 2.303554 9 C dxy 252 -2.250580 10 C s 430 -1.865753 16 N s 281 1.608215 11 C s 441 -1.576334 16 N dxy 223 1.553483 9 C s 210 1.531631 8 C dxz 424 -1.415158 16 N py 237 -1.358147 9 C dxx Vector 474 Occ=0.000000D+00 E= 6.374367D+00 MO Center= 2.5D-02, -1.5D+00, 4.2D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 269 2.271165 10 C dyy 238 2.257527 9 C dxy 112 -2.068178 4 C dxy 223 2.075653 9 C s 194 -2.059323 8 C s 39 2.001325 2 N s 126 2.009785 5 C s 277 -1.752106 11 C s 122 -1.660188 5 C s 209 1.576413 8 C dxy Vector 475 Occ=0.000000D+00 E= 6.393832D+00 MO Center= 1.6D+00, -1.1D+00, 5.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 269 2.116387 10 C dyy 327 -1.885043 12 N dyy 126 1.819795 5 C s 97 -1.500535 4 C s 43 1.405468 2 N s 310 1.392336 12 N s 314 -1.338236 12 N s 307 -1.328970 12 N px 366 1.201607 14 O py 238 1.193299 9 C dxy Vector 476 Occ=0.000000D+00 E= 6.479462D+00 MO Center= -1.8D+00, 1.9D+00, -1.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.859633 16 N px 481 1.752219 18 O px 488 1.446618 18 O s 440 -1.382718 16 N dxx 498 1.341106 18 O dxx 459 -1.136551 17 O s 223 1.040399 9 C s 500 0.971177 18 O dxz 196 -0.964591 8 C py 477 -0.931257 18 O px Vector 477 Occ=0.000000D+00 E= 6.508084D+00 MO Center= 6.2D-02, -1.5D+00, 4.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.474120 2 N px 98 -1.354579 4 C px 308 1.303126 12 N py 325 1.226083 12 N dxy 254 -1.096077 10 C py 14 -1.071879 1 O s 40 1.062576 2 N px 126 -1.027419 5 C s 282 -1.017867 11 C px 65 1.009492 3 O px Vector 478 Occ=0.000000D+00 E= 6.522722D+00 MO Center= 1.6D+00, -1.1D+00, 5.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 1.928732 12 N py 325 1.876742 12 N dxy 281 -1.738591 11 C s 254 -1.678964 10 C py 126 1.475847 5 C s 312 1.202762 12 N py 98 1.181302 4 C px 337 1.177094 13 O py 36 -1.126222 2 N px 267 1.119260 10 C dxy Vector 479 Occ=0.000000D+00 E= 6.858630D+00 MO Center= -6.9D-01, -3.5D+00, -2.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.182332 1 O dxz 22 0.825285 1 O dyz 223 0.638135 9 C s 26 -0.577113 1 O dxz 18 -0.545124 1 O dxx 80 -0.518925 3 O dyz 126 0.502108 5 C s 23 0.499115 1 O dzz 97 -0.455065 4 C s 169 -0.427837 7 C s Vector 480 Occ=0.000000D+00 E= 6.864426D+00 MO Center= 3.2D+00, -7.9D-01, 1.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 1.153605 14 O dxz 380 0.936569 14 O dyz 310 0.822353 12 N s 351 0.698253 13 O dyz 314 0.663382 12 N s 384 -0.571459 14 O dxz 97 0.522112 4 C s 253 -0.458284 10 C px 349 -0.456410 13 O dxz 376 -0.458087 14 O dxx Vector 481 Occ=0.000000D+00 E= 6.874058D+00 MO Center= -5.9D-01, 2.9D+00, 4.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.186755 17 O dxz 169 -0.726222 7 C s 126 0.704942 5 C s 407 0.697402 15 O dxz 471 -0.592942 17 O dxz 467 -0.577590 17 O dyz 409 -0.513884 15 O dyz 281 0.500080 11 C s 463 -0.444836 17 O dxx 133 -0.402171 5 C pz Vector 482 Occ=0.000000D+00 E= 6.893598D+00 MO Center= -1.1D+00, -1.6D+00, -3.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.327056 3 O dyz 194 -0.759584 8 C s 128 0.718236 5 C py 86 -0.683467 3 O dyz 349 -0.552745 13 O dxz 22 0.538199 1 O dyz 98 -0.529810 4 C px 77 -0.499416 3 O dxy 254 -0.454045 10 C py 496 0.445147 18 O dyz Vector 483 Occ=0.000000D+00 E= 6.897495D+00 MO Center= 2.3D+00, -1.4D-01, 7.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.835801 11 C s 349 1.199287 13 O dxz 546 -0.848437 23 H s 169 0.807786 7 C s 80 0.718969 3 O dyz 351 -0.690172 13 O dyz 253 0.684574 10 C px 401 0.670442 15 O s 378 0.658526 14 O dxz 252 -0.640970 10 C s Vector 484 Occ=0.000000D+00 E= 6.902313D+00 MO Center= -2.2D+00, 1.6D+00, -3.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.293801 7 C s 496 -1.211384 18 O dyz 223 1.052513 9 C s 252 -0.946408 10 C s 97 -0.765446 4 C s 130 -0.745860 5 C s 148 0.700499 6 H s 131 0.685931 5 C px 281 0.641681 11 C s 502 0.624918 18 O dyz Vector 485 Occ=0.000000D+00 E= 6.962699D+00 MO Center= 2.3D+00, -4.0D-01, 7.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 2.226077 12 N s 126 -2.008636 5 C s 43 1.385597 2 N s 252 -1.386336 10 C s 257 -0.983807 10 C px 535 -0.900461 22 H s 296 -0.814293 11 C dxy 169 0.771484 7 C s 165 0.741253 7 C s 223 0.714783 9 C s Vector 486 Occ=0.000000D+00 E= 6.971401D+00 MO Center= 3.5D-01, -2.6D+00, 1.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.339686 2 N s 281 2.313677 11 C s 253 1.613360 10 C px 194 -1.273987 8 C s 97 -1.266209 4 C s 252 -1.219922 10 C s 314 -1.024829 12 N s 254 1.016027 10 C py 310 -0.979114 12 N s 169 0.926243 7 C s Vector 487 Occ=0.000000D+00 E= 6.999365D+00 MO Center= 2.3D+00, -7.5D-01, 8.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.813917 11 C s 223 -2.310287 9 C s 97 -1.601262 4 C s 128 1.499083 5 C py 312 -1.488183 12 N py 254 1.465266 10 C py 43 1.263793 2 N s 98 -1.257042 4 C px 195 1.055945 8 C px 339 1.056945 13 O s Vector 488 Occ=0.000000D+00 E= 7.024783D+00 MO Center= -2.0D+00, 1.9D+00, -2.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -2.368466 9 C s 165 2.313749 7 C s 430 2.193972 16 N s 169 1.742907 7 C s 195 1.740591 8 C px 98 1.465325 4 C px 99 -1.372093 4 C py 129 1.317460 5 C pz 199 1.165918 8 C px 426 1.138325 16 N s Vector 489 Occ=0.000000D+00 E= 7.036641D+00 MO Center= -1.2D+00, -1.5D+00, -3.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.921565 11 C s 98 -1.978428 4 C px 165 -1.738072 7 C s 196 -1.736446 8 C py 254 1.727271 10 C py 169 -1.503419 7 C s 194 1.464075 8 C s 129 -1.330249 5 C pz 128 -1.172633 5 C py 41 -1.141285 2 N py Vector 490 Occ=0.000000D+00 E= 7.041900D+00 MO Center= -1.7D+00, 1.8D+00, -1.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 2.373748 5 C py 223 1.973664 9 C s 169 -1.547781 7 C s 99 1.487943 4 C py 194 -1.470591 8 C s 196 1.432053 8 C py 430 -1.392322 16 N s 225 -1.376833 9 C py 254 -1.232718 10 C py 496 1.059371 18 O dyz Vector 491 Occ=0.000000D+00 E= 7.052551D+00 MO Center= -1.1D+00, -2.7D+00, -4.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.637444 5 C py 196 1.159428 8 C py 281 -1.046724 11 C s 22 -0.992597 1 O dyz 254 -0.904097 10 C py 97 0.888447 4 C s 194 -0.875379 8 C s 225 -0.740880 9 C py 28 0.664842 1 O dyz 78 0.664775 3 O dxz Vector 492 Occ=0.000000D+00 E= 7.056193D+00 MO Center= 2.7D+00, -6.2D-01, 9.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 380 1.015951 14 O dyz 349 0.828650 13 O dxz 351 0.782509 13 O dyz 386 -0.736175 14 O dyz 328 -0.709084 12 N dyz 378 -0.703854 14 O dxz 281 0.644940 11 C s 355 -0.577241 13 O dxz 357 -0.572098 13 O dyz 252 0.522750 10 C s Vector 493 Occ=0.000000D+00 E= 7.074615D+00 MO Center= -1.3D+00, 2.4D+00, 8.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 -0.914824 18 O dxz 467 0.891314 17 O dyz 169 0.631564 7 C s 409 -0.605056 15 O dyz 500 0.602523 18 O dxz 473 -0.587305 17 O dyz 429 -0.484177 16 N pz 165 0.481318 7 C s 497 -0.471961 18 O dzz 197 0.464126 8 C pz Vector 494 Occ=0.000000D+00 E= 7.086731D+00 MO Center= -9.1D-01, -2.5D+00, -2.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -1.033404 7 C s 78 0.987739 3 O dxz 22 0.836638 1 O dyz 281 0.800357 11 C s 223 -0.759846 9 C s 165 -0.677590 7 C s 20 -0.659204 1 O dxz 84 -0.662195 3 O dxz 133 -0.618794 5 C pz 42 0.571364 2 N pz Vector 495 Occ=0.000000D+00 E= 7.101101D+00 MO Center= 7.9D-01, 1.7D+00, 7.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.140831 5 C s 281 -1.110907 11 C s 169 1.074468 7 C s 409 1.034347 15 O dyz 415 -0.746147 15 O dyz 130 -0.717903 5 C s 406 -0.711357 15 O dxy 133 0.693279 5 C pz 43 0.642577 2 N s 410 0.642652 15 O dzz Vector 496 Occ=0.000000D+00 E= 7.101446D+00 MO Center= 2.8D+00, 8.3D-02, 9.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.498226 11 C s 254 2.421522 10 C py 223 -1.932882 9 C s 351 1.143196 13 O dyz 380 -1.063725 14 O dyz 224 -1.005113 9 C px 225 1.007652 9 C py 283 0.995176 11 C py 97 -0.899498 4 C s 312 -0.849148 12 N py Vector 497 Occ=0.000000D+00 E= 7.112222D+00 MO Center= -2.0D-01, 2.4D+00, 4.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 1.034973 15 O dxz 465 -0.752433 17 O dxz 413 -0.713121 15 O dxz 494 0.638415 18 O dxz 409 -0.634987 15 O dyz 223 0.599418 9 C s 500 -0.491005 18 O dxz 471 0.478102 17 O dxz 415 0.430515 15 O dyz 467 0.428675 17 O dyz Vector 498 Occ=0.000000D+00 E= 7.178027D+00 MO Center= 1.7D+00, -1.1D+00, 5.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 0.963655 5 C py 312 0.859451 12 N py 77 -0.723692 3 O dxy 254 -0.680048 10 C py 195 0.670316 8 C px 350 -0.613564 13 O dyy 224 0.606199 9 C px 165 0.591379 7 C s 97 -0.568487 4 C s 98 -0.571241 4 C px Vector 499 Occ=0.000000D+00 E= 7.188428D+00 MO Center= 1.7D-01, -2.0D+00, 4.0D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.872427 11 C s 97 -1.574383 4 C s 283 1.197727 11 C py 126 1.169041 5 C s 252 -1.075596 10 C s 77 1.044789 3 O dxy 196 -1.033730 8 C py 99 -1.026023 4 C py 128 -0.987609 5 C py 296 -0.921015 11 C dxy Vector 500 Occ=0.000000D+00 E= 7.205012D+00 MO Center= -1.6D+00, 2.5D+00, 2.5D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.722316 8 C s 493 1.296772 18 O dxy 128 -1.193989 5 C py 464 -1.090996 17 O dxy 499 -0.962221 18 O dxy 281 -0.955221 11 C s 470 0.841613 17 O dxy 224 0.793660 9 C px 455 -0.778088 17 O s 98 0.723984 4 C px Vector 501 Occ=0.000000D+00 E= 7.269523D+00 MO Center= -8.1D-01, 2.6D+00, 3.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.348154 16 N s 455 -2.026189 17 O s 238 1.166365 9 C dxy 195 1.138098 8 C px 223 -0.910048 9 C s 126 0.873412 5 C s 43 0.862013 2 N s 314 0.832120 12 N s 209 0.808016 8 C dxy 474 0.805147 17 O dzz Vector 502 Occ=0.000000D+00 E= 7.315397D+00 MO Center= 8.3D-01, -7.0D-01, 4.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.277578 2 N s 310 1.939385 12 N s 169 1.596329 7 C s 311 -1.546687 12 N px 43 1.534897 2 N s 99 1.475385 4 C py 41 1.464879 2 N py 281 -1.418206 11 C s 430 1.355713 16 N s 253 -1.307122 10 C px Vector 503 Occ=0.000000D+00 E= 7.350492D+00 MO Center= 4.3D-01, -1.7D+00, 1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.471558 2 N s 310 -3.704728 12 N s 97 -3.011291 4 C s 223 2.995318 9 C s 99 2.895796 4 C py 253 2.575185 10 C px 41 1.990121 2 N py 43 1.898451 2 N s 282 -1.861044 11 C px 311 1.775785 12 N px Vector 504 Occ=0.000000D+00 E= 7.356788D+00 MO Center= -4.9D-01, 2.1D+00, 3.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 3.660662 16 N s 426 3.485948 16 N s 194 -3.009049 8 C s 310 -2.984456 12 N s 281 2.584392 11 C s 397 2.397372 15 O s 253 2.254582 10 C px 428 -2.185815 16 N py 195 1.968642 8 C px 196 -1.690471 8 C py Vector 505 Occ=0.000000D+00 E= 7.486448D+00 MO Center= 5.4D-01, 2.0D+00, 6.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.087856 15 O s 426 -4.782536 16 N s 225 -4.698764 9 C py 252 -4.478703 10 C s 196 3.607384 8 C py 398 -2.466949 15 O px 219 -2.433223 9 C s 223 2.378966 9 C s 240 -2.296346 9 C dyy 126 2.224038 5 C s Vector 506 Occ=0.000000D+00 E= 7.513234D+00 MO Center= 5.7D-01, 1.4D+00, 5.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 4.889394 15 O s 223 3.829000 9 C s 225 -3.811885 9 C py 126 3.603780 5 C s 281 3.348396 11 C s 253 3.122300 10 C px 194 -2.904098 8 C s 252 -2.760061 10 C s 196 2.711942 8 C py 219 -2.111886 9 C s Vector 507 Occ=0.000000D+00 E= 7.521505D+00 MO Center= -6.4D-01, -1.8D+00, -1.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.223430 2 N s 68 3.003849 3 O s 368 2.229856 14 O s 281 -2.217826 11 C s 10 2.093360 1 O s 312 1.703096 12 N py 484 -1.677366 18 O s 430 -1.473985 16 N s 69 1.463181 3 O px 41 1.393290 2 N py Vector 508 Occ=0.000000D+00 E= 7.528485D+00 MO Center= 1.3D+00, -5.9D-01, 5.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 3.326305 14 O s 314 2.290286 12 N s 10 -1.807752 1 O s 484 -1.734689 18 O s 43 -1.650115 2 N s 430 -1.587565 16 N s 370 1.578886 14 O py 311 -1.522654 12 N px 253 -1.457426 10 C px 254 -1.368427 10 C py Vector 509 Occ=0.000000D+00 E= 7.546546D+00 MO Center= 1.3D+00, 3.8D-01, 6.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 3.768395 13 O s 312 -3.403264 12 N py 254 3.284976 10 C py 368 -2.779646 14 O s 455 -2.787355 17 O s 10 2.676902 1 O s 225 2.169481 9 C py 223 -2.052416 9 C s 196 -1.883418 8 C py 397 -1.624690 15 O s Vector 510 Occ=0.000000D+00 E= 7.570916D+00 MO Center= -1.4D-01, -7.5D-01, 7.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.072444 9 C s 281 -4.517210 11 C s 68 -3.849086 3 O s 10 3.404794 1 O s 98 3.291216 4 C px 40 -3.073696 2 N px 312 3.069911 12 N py 339 -3.031153 13 O s 484 2.528799 18 O s 254 -2.513607 10 C py Vector 511 Occ=0.000000D+00 E= 7.583057D+00 MO Center= -1.4D+00, 5.2D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.386679 5 C s 223 -4.608721 9 C s 484 -4.244648 18 O s 455 4.219316 17 O s 195 3.870196 8 C px 98 3.716149 4 C px 281 -3.702648 11 C s 427 -3.716521 16 N px 10 3.499960 1 O s 68 -3.141157 3 O s Vector 512 Occ=0.000000D+00 E= 7.667925D+00 MO Center= -2.7D-02, 2.6D+00, 5.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -2.911908 16 N s 194 2.791612 8 C s 484 -2.791612 18 O s 427 -2.256792 16 N px 126 2.093004 5 C s 238 1.847282 9 C dxy 196 1.832044 8 C py 223 -1.735843 9 C s 455 1.661809 17 O s 545 -1.566135 23 H s Vector 513 Occ=0.000000D+00 E= 7.691986D+00 MO Center= 9.7D-01, 2.3D+00, 8.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.221497 9 C px 195 2.691241 8 C px 399 2.404257 15 O py 412 -2.377881 15 O dxy 401 -2.360550 15 O s 545 -2.198195 23 H s 194 1.926547 8 C s 551 -1.822688 23 H px 406 1.782343 15 O dxy 223 -1.751775 9 C s Vector 514 Occ=0.000000D+00 E= 8.770175D+00 MO Center= 6.9D-01, -4.8D-01, 2.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.448727 11 C s 252 3.618539 10 C s 248 3.467159 10 C s 97 3.434665 4 C s 219 2.904712 9 C s 314 -2.693706 12 N s 281 2.373246 11 C s 93 2.302333 4 C s 223 2.231078 9 C s 169 2.157950 7 C s Vector 515 Occ=0.000000D+00 E= 8.811082D+00 MO Center= 1.7D-01, 2.9D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.238988 9 C s 194 4.070569 8 C s 223 3.411914 9 C s 97 -3.041710 4 C s 190 2.916442 8 C s 277 -2.734153 11 C s 93 -2.580522 4 C s 430 -2.308881 16 N s 43 2.263039 2 N s 236 -2.110422 9 C dzz Vector 516 Occ=0.000000D+00 E= 8.939269D+00 MO Center= -2.0D-01, 1.4D-02, -4.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.467158 10 C s 165 5.198015 7 C s 194 -3.737933 8 C s 190 -3.165311 8 C s 97 -3.140684 4 C s 248 3.149796 10 C s 126 -2.924884 5 C s 169 2.841034 7 C s 161 2.752139 7 C s 430 2.709470 16 N s Vector 517 Occ=0.000000D+00 E= 8.972976D+00 MO Center= -7.2D-01, -7.4D-02, -1.3D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.900123 7 C s 126 -5.675714 5 C s 169 5.648510 7 C s 161 3.970159 7 C s 252 -3.654392 10 C s 130 -2.482964 5 C s 97 2.348294 4 C s 173 -2.341244 7 C dxx 176 -2.338815 7 C dyy 179 -2.338443 7 C dxx Vector 518 Occ=0.000000D+00 E= 9.011791D+00 MO Center= -1.2D+00, -6.5D-02, -1.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.674759 5 C s 122 4.217139 5 C s 169 4.159483 7 C s 161 3.415024 7 C s 140 -3.005282 5 C dxx 143 -2.952788 5 C dyy 145 -2.861380 5 C dzz 139 -2.749867 5 C dzz 134 -2.704184 5 C dxx 137 -2.692710 5 C dyy Vector 519 Occ=0.000000D+00 E= 9.037618D+00 MO Center= -4.6D-02, 2.1D-01, 7.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.445546 8 C s 223 -7.043334 9 C s 97 -4.492298 4 C s 281 3.584900 11 C s 190 2.926191 8 C s 93 -2.645862 4 C s 252 2.655137 10 C s 219 -2.611662 9 C s 126 -2.413234 5 C s 277 2.171430 11 C s Vector 520 Occ=0.000000D+00 E= 9.137520D+00 MO Center= 3.5D-01, -5.9D-01, 1.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.959317 11 C s 97 7.390115 4 C s 252 6.876625 10 C s 223 -5.378799 9 C s 126 -5.086183 5 C s 194 4.573541 8 C s 277 -3.090233 11 C s 93 2.425806 4 C s 248 2.255118 10 C s 300 1.857607 11 C dzz Vector 521 Occ=0.000000D+00 E= 1.283861D+01 MO Center= 7.8D-01, -1.2D+00, 2.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 -5.394525 12 N s 39 5.147865 2 N s 306 -4.756677 12 N s 35 4.585783 2 N s 318 2.288108 12 N dxx 323 2.290733 12 N dzz 321 2.266963 12 N dyy 52 -2.201510 2 N dzz 47 -2.189635 2 N dxx 50 -2.199366 2 N dyy Vector 522 Occ=0.000000D+00 E= 1.285162D+01 MO Center= 6.6D-01, -6.3D-01, 2.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.353159 12 N s 39 4.615845 2 N s 306 4.628770 12 N s 35 3.992421 2 N s 426 -3.166211 16 N s 422 -2.728969 16 N s 318 -2.239785 12 N dxx 323 -2.242809 12 N dzz 321 -2.222581 12 N dyy 47 -1.923401 2 N dxx Vector 523 Occ=0.000000D+00 E= 1.288004D+01 MO Center= -1.3D+00, 1.3D+00, -9.2D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.464165 16 N s 422 5.840819 16 N s 39 3.687296 2 N s 434 -2.872316 16 N dxx 437 -2.880422 16 N dyy 439 -2.884138 16 N dzz 35 2.795640 2 N s 440 -2.505342 16 N dxx 445 -2.515200 16 N dzz 443 -2.472888 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.792752D+01 MO Center= 9.4D-01, -8.6D-01, 4.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -5.155491 12 N s 43 4.869367 2 N s 364 -3.547950 14 O s 335 -3.440941 13 O s 339 -3.445498 13 O s 64 3.349603 3 O s 368 -3.364072 14 O s 343 3.323699 13 O s 6 3.277058 1 O s 10 3.246400 1 O s Vector 525 Occ=0.000000D+00 E= 1.795338D+01 MO Center= -5.9D-01, 2.3D+00, 3.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.217822 16 N s 451 4.970828 17 O s 455 4.891256 17 O s 459 -4.289526 17 O s 480 3.943590 18 O s 484 3.796562 18 O s 314 -3.693759 12 N s 488 -3.515576 18 O s 397 -2.735319 15 O s 223 -2.695758 9 C s Vector 526 Occ=0.000000D+00 E= 1.796366D+01 MO Center= 4.7D-01, -1.8D+00, 1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.062231 2 N s 314 5.515975 12 N s 64 4.098929 3 O s 6 4.011183 1 O s 68 4.029869 3 O s 10 4.008912 1 O s 14 -3.882671 1 O s 335 3.485805 13 O s 72 -3.465786 3 O s 339 3.468343 13 O s Vector 527 Occ=0.000000D+00 E= 1.802907D+01 MO Center= 8.6D-02, 2.0D+00, 4.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.512048 15 O s 393 5.732758 15 O s 430 5.388637 16 N s 488 -4.630395 18 O s 484 4.339715 18 O s 480 4.054062 18 O s 223 3.671988 9 C s 314 2.811411 12 N s 252 -2.652965 10 C s 405 -2.607132 15 O dxx Vector 528 Occ=0.000000D+00 E= 1.814255D+01 MO Center= 1.5D+00, -1.3D+00, 5.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 5.998389 13 O s 372 -5.866232 14 O s 14 -5.246595 1 O s 316 -4.834133 12 N py 339 -4.642839 13 O s 368 4.645037 14 O s 72 4.407207 3 O s 335 -4.083736 13 O s 364 4.009899 14 O s 10 3.974204 1 O s Vector 529 Occ=0.000000D+00 E= 1.815407D+01 MO Center= 1.7D-01, -1.6D+00, 9.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -6.283441 3 O s 14 6.127914 1 O s 343 4.965954 13 O s 372 -4.872265 14 O s 68 4.799989 3 O s 10 -4.687580 1 O s 44 -4.491967 2 N px 316 -4.380141 12 N py 64 3.927573 3 O s 6 -3.866090 1 O s Vector 530 Occ=0.000000D+00 E= 1.818391D+01 MO Center= -1.3D+00, 2.4D+00, 1.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.070533 17 O s 488 -6.814206 18 O s 455 -6.230209 17 O s 484 5.417097 18 O s 451 -4.915080 17 O s 480 4.337979 18 O s 431 -4.289570 16 N px 432 -3.669577 16 N py 397 -2.726047 15 O s 433 -2.638736 16 N pz Vector 531 Occ=0.000000D+00 E= 3.554635D+01 MO Center= -1.1D+00, -7.5D-02, -2.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.684823 7 C s 169 5.711280 7 C s 161 5.262038 7 C s 157 -4.291262 7 C s 126 3.264381 5 C s 184 -2.952691 7 C dzz 182 -2.852975 7 C dyy 179 -2.769171 7 C dxx 133 2.724087 5 C pz 178 -2.653073 7 C dzz Vector 532 Occ=0.000000D+00 E= 3.570044D+01 MO Center= 3.8D-01, -3.5D-01, 1.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.458199 11 C s 194 4.097418 8 C s 97 4.021264 4 C s 126 3.859918 5 C s 252 3.865359 10 C s 169 3.377405 7 C s 219 3.015723 9 C s 273 -2.676512 11 C s 281 2.610331 11 C s 248 2.190687 10 C s Vector 533 Occ=0.000000D+00 E= 3.615150D+01 MO Center= 4.3D-01, -3.2D-02, 2.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.194292 9 C s 277 -3.991168 11 C s 281 -3.496776 11 C s 223 3.404649 9 C s 215 -2.906656 9 C s 273 2.774061 11 C s 194 2.614194 8 C s 97 -2.198076 4 C s 237 -2.113595 9 C dxx 190 2.084531 8 C s Vector 534 Occ=0.000000D+00 E= 3.625304D+01 MO Center= -2.1D-02, 3.3D-01, -8.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.893503 10 C s 194 -6.215056 8 C s 126 4.048980 5 C s 165 -3.791888 7 C s 281 -3.411085 11 C s 190 -3.270793 8 C s 248 3.100478 10 C s 314 -3.045280 12 N s 186 2.881215 8 C s 244 -2.738615 10 C s Vector 535 Occ=0.000000D+00 E= 3.634957D+01 MO Center= -1.5D-01, -4.2D-01, -5.9D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.159921 4 C s 223 5.274472 9 C s 194 -4.851975 8 C s 252 -4.001284 10 C s 93 3.759894 4 C s 89 -3.282857 4 C s 281 -3.235260 11 C s 43 -3.098914 2 N s 114 -2.856653 4 C dyy 116 -2.359522 4 C dzz Vector 536 Occ=0.000000D+00 E= 3.669212D+01 MO Center= -1.8D-01, -9.9D-02, -2.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.333610 5 C s 252 -5.085123 10 C s 122 4.368725 5 C s 223 4.115504 9 C s 281 3.864643 11 C s 248 -3.802046 10 C s 165 -3.459707 7 C s 97 -3.371708 4 C s 118 -3.387876 5 C s 194 -3.252162 8 C s Vector 537 Occ=0.000000D+00 E= 3.684331D+01 MO Center= -2.6D-01, -6.7D-02, -1.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.441800 5 C s 97 4.077035 4 C s 194 3.837445 8 C s 165 -3.420892 7 C s 223 -3.194886 9 C s 93 3.127639 4 C s 281 -3.047566 11 C s 190 2.995378 8 C s 219 -2.810526 9 C s 43 -2.593838 2 N s Vector 538 Occ=0.000000D+00 E= 5.106922D+01 MO Center= 4.1D-02, -1.4D+00, 3.7D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.589970 2 N s 310 -4.724595 12 N s 35 4.157272 2 N s 31 -3.472469 2 N s 306 -3.034225 12 N s 302 2.513630 12 N s 426 -2.404327 16 N s 58 -2.176893 2 N dzz 56 -2.144806 2 N dyy 53 -2.119786 2 N dxx Vector 539 Occ=0.000000D+00 E= 5.113120D+01 MO Center= 7.0D-01, 6.9D-01, 4.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.292485 12 N s 426 -5.810536 16 N s 306 3.838317 12 N s 422 -3.388503 16 N s 302 -3.222594 12 N s 418 2.920591 16 N s 39 2.216588 2 N s 329 -2.044397 12 N dzz 324 -2.021819 12 N dxx 327 -1.965288 12 N dyy Vector 540 Occ=0.000000D+00 E= 5.139816D+01 MO Center= -6.3D-01, 1.6D-01, -5.5D-04, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.871507 16 N s 39 5.762574 2 N s 310 3.663722 12 N s 422 3.622912 16 N s 418 -3.161479 16 N s 35 3.014627 2 N s 31 -2.625465 2 N s 306 2.308206 12 N s 440 -2.103281 16 N dxx 445 -2.108190 16 N dzz Vector 541 Occ=0.000000D+00 E= 6.771482D+01 MO Center= 1.3D+00, -1.4D+00, 4.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.954703 12 N s 43 -6.022973 2 N s 368 4.073146 14 O s 343 -3.984096 13 O s 339 3.724490 13 O s 10 -3.530136 1 O s 372 -3.421409 14 O s 68 -3.292697 3 O s 72 3.297808 3 O s 257 -3.140333 10 C px Vector 542 Occ=0.000000D+00 E= 6.784306D+01 MO Center= 1.1D-01, 3.8D-01, 2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.003413 12 N s 430 -5.435597 16 N s 43 4.805200 2 N s 455 -3.466985 17 O s 459 3.341824 17 O s 343 -3.224689 13 O s 339 3.155067 13 O s 68 3.084477 3 O s 372 -2.900688 14 O s 484 -2.751307 18 O s Vector 543 Occ=0.000000D+00 E= 6.789825D+01 MO Center= -6.6D-01, 5.0D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.452601 16 N s 43 6.142998 2 N s 459 -4.109318 17 O s 455 4.080161 17 O s 314 3.472678 12 N s 14 -3.411397 1 O s 10 3.332102 1 O s 484 3.295847 18 O s 488 -3.205367 18 O s 451 2.794881 17 O s Vector 544 Occ=0.000000D+00 E= 6.823683D+01 MO Center= -3.2D-01, 2.1D+00, 3.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -6.673013 18 O s 397 6.424926 15 O s 484 5.372831 18 O s 430 4.755502 16 N s 223 4.329037 9 C s 393 3.713854 15 O s 389 -3.280638 15 O s 431 -3.208152 16 N px 480 3.183230 18 O s 252 -2.948953 10 C s Vector 545 Occ=0.000000D+00 E= 6.847766D+01 MO Center= 2.2D+00, -7.0D-01, 7.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 7.728419 13 O s 372 -7.608303 14 O s 316 -6.460655 12 N py 368 5.451382 14 O s 339 -5.422203 13 O s 14 -4.522953 1 O s 72 3.424291 3 O s 335 -3.156864 13 O s 10 3.138522 1 O s 364 3.123893 14 O s Vector 546 Occ=0.000000D+00 E= 6.855379D+01 MO Center= -4.5D-01, -2.4D+00, -1.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -8.231039 3 O s 14 8.140415 1 O s 44 -5.921322 2 N px 68 5.824392 3 O s 10 -5.642390 1 O s 343 4.459872 13 O s 372 -4.382243 14 O s 316 -4.067547 12 N py 64 3.175895 3 O s 45 3.121797 2 N py Vector 547 Occ=0.000000D+00 E= 6.879202D+01 MO Center= -8.6D-01, 2.6D+00, 3.1D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.174946 17 O s 488 -6.724000 18 O s 455 -6.645494 17 O s 484 4.817583 18 O s 397 -4.624633 15 O s 431 -4.531293 16 N px 432 -4.237428 16 N py 451 -3.407035 17 O s 447 3.045877 17 O s 433 -2.881228 16 N pz center of mass -------------- x = 0.04724097 y = 0.00916120 z = 0.05064680 moments of inertia (a.u.) ------------------ 4063.158978865491 7.286458543974 -1058.816378969066 7.286458543974 3649.295796205105 -341.462544430054 -1058.816378969066 -341.462544430054 6385.544684373250 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 -0.298215 -0.998874 -0.998874 1.699533 1 0 1 0 0.285881 -0.631498 -0.631498 1.548876 1 0 0 1 -0.600992 -0.067133 -0.067133 -0.466726 2 2 0 0 -106.757931 -811.665676 -811.665676 1516.573421 2 1 1 0 0.731742 3.204492 3.204492 -5.677243 2 1 0 1 -10.128995 -280.291066 -280.291066 550.453138 2 0 2 0 -107.554464 -917.224309 -917.224309 1726.894154 2 0 1 1 -2.458330 -88.051506 -88.051506 173.644683 2 0 0 2 -75.642845 -223.604584 -223.604584 371.566324 Line search: step= 1.00 grad=-6.5D-05 hess= 2.5D-05 energy= -961.313330 mode=downhill new step= 1.32 predicted energy= -961.313333 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 12 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.51850269 -3.67363683 -0.10996511 2 N 7.0000 -1.13458070 -2.64192887 -0.42137774 3 O 8.0000 -2.29139029 -2.66482284 -0.87632127 4 C 6.0000 -0.51804090 -1.36461157 -0.25971045 5 C 6.0000 -1.26320096 -0.15078028 -0.73873045 6 H 1.0000 -2.30884438 -0.22787450 -0.44751612 7 C 6.0000 -1.22097429 -0.03882785 -2.28288024 8 C 6.0000 -0.68244215 1.07984962 -0.08060152 9 C 6.0000 0.63487686 1.14065969 0.43708473 10 C 6.0000 1.38187918 -0.07292788 0.50170708 11 C 6.0000 0.73530084 -1.30300128 0.25390473 12 N 7.0000 2.74134390 -0.12162921 0.93625213 13 O 8.0000 3.39867352 0.92287883 1.00882120 14 O 8.0000 3.22761906 -1.23693214 1.20405735 15 O 8.0000 1.12139482 2.26680264 0.91087422 16 N 7.0000 -1.48810116 2.19823253 -0.05011695 17 O 8.0000 -1.04743759 3.30613319 0.44619430 18 O 8.0000 -2.64421882 2.15051086 -0.50352969 19 H 1.0000 -1.68546097 -0.91385096 -2.73384817 20 H 1.0000 -0.18884626 0.03239733 -2.62849300 21 H 1.0000 -1.76529620 0.84640063 -2.60720664 22 H 1.0000 1.25906942 -2.21190599 0.49919863 23 H 1.0000 0.35240080 2.92868783 0.81609945 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1268.7830304354 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.6386802359 1.5235120326 -0.4209788715 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.97978E-07 Largest S eigenvalue : 5.59978E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.98D-07 9.99D-07 1.19D-06 1.71D-06 3.89D-06 5.60D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 18921.3 Time prior to 1st pass: 18921.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.3132529676 -2.23D+03 6.21D-05 6.10D-04 19010.3 d= 0,ls=0.0,diis 2 -961.3133307575 -7.78D-05 1.10D-05 1.21D-05 19101.6 d= 0,ls=0.0,diis 3 -961.3133294592 1.30D-06 7.31D-06 3.23D-05 19192.4 d= 0,ls=0.0,diis 4 -961.3133320351 -2.58D-06 2.88D-06 3.96D-06 19282.8 d= 0,ls=0.0,diis 5 -961.3133323272 -2.92D-07 1.21D-06 9.72D-07 19372.8 Total DFT energy = -961.313332327225 One electron energy = -3851.733921034700 Coulomb energy = 1742.875422710095 Exchange-Corr. energy = -121.237864437992 Nuclear repulsion energy = 1268.783030435373 Numeric. integr. density = 125.999997404205 Total iterative time = 451.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.906034D+01 MO Center= 1.1D+00, 2.3D+00, 9.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552722 15 O s 389 0.463104 15 O s 397 0.048130 15 O s 223 0.029742 9 C s Vector 2 Occ=2.000000D+00 E=-1.904094D+01 MO Center= -2.3D+00, -2.7D+00, -8.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552702 3 O s 60 0.463230 3 O s 72 -0.058906 3 O s 68 0.045742 3 O s 43 0.038957 2 N s 44 -0.030389 2 N px Vector 3 Occ=2.000000D+00 E=-1.903962D+01 MO Center= -1.0D+00, 3.3D+00, 4.5D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552718 17 O s 447 0.463193 17 O s 459 -0.060548 17 O s 455 0.047722 17 O s 430 0.045303 16 N s Vector 4 Occ=2.000000D+00 E=-1.903747D+01 MO Center= -5.2D-01, -3.7D+00, -1.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552702 1 O s 2 0.463233 1 O s 14 -0.060698 1 O s 10 0.045953 1 O s 43 0.045202 2 N s Vector 5 Occ=2.000000D+00 E=-1.903661D+01 MO Center= -2.6D+00, 2.2D+00, -5.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552707 18 O s 476 0.463214 18 O s 488 -0.060190 18 O s 484 0.046846 18 O s 430 0.043921 16 N s 431 -0.028850 16 N px Vector 6 Occ=2.000000D+00 E=-1.903419D+01 MO Center= 3.4D+00, 9.2D-01, 1.0D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552695 13 O s 331 0.463243 13 O s 343 -0.059698 13 O s 339 0.045030 13 O s 314 0.042095 12 N s 316 0.032755 12 N py Vector 7 Occ=2.000000D+00 E=-1.903197D+01 MO Center= 3.2D+00, -1.2D+00, 1.2D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552698 14 O s 360 0.463241 14 O s 372 -0.056804 14 O s 368 0.045150 14 O s 314 0.041598 12 N s 316 -0.029972 12 N py Vector 8 Occ=2.000000D+00 E=-1.443424D+01 MO Center= -1.1D+00, -2.6D+00, -4.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559279 2 N s 31 0.457658 2 N s 39 0.054236 2 N s Vector 9 Occ=2.000000D+00 E=-1.443291D+01 MO Center= 2.7D+00, -1.2D-01, 9.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559283 12 N s 302 0.457665 12 N s 310 0.051982 12 N s Vector 10 Occ=2.000000D+00 E=-1.442910D+01 MO Center= -1.5D+00, 2.2D+00, -5.0D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559285 16 N s 418 0.457626 16 N s 426 0.054988 16 N s Vector 11 Occ=2.000000D+00 E=-1.018323D+01 MO Center= 6.3D-01, 1.1D+00, 4.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565317 9 C s 215 0.452712 9 C s 219 0.038457 9 C s 223 0.033546 9 C s Vector 12 Occ=2.000000D+00 E=-1.012300D+01 MO Center= 1.4D+00, -7.3D-02, 5.0D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.565173 10 C s 244 0.452396 10 C s 252 0.059788 10 C s 248 0.033597 10 C s 314 -0.030772 12 N s Vector 13 Occ=2.000000D+00 E=-1.012217D+01 MO Center= -6.8D-01, 1.1D+00, -8.1D-02, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565219 8 C s 186 0.452425 8 C s 194 0.059453 8 C s 190 0.031303 8 C s Vector 14 Occ=2.000000D+00 E=-1.011972D+01 MO Center= -5.2D-01, -1.4D+00, -2.6D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565056 4 C s 89 0.452307 4 C s 97 0.063563 4 C s 43 -0.032339 2 N s 93 0.031473 4 C s Vector 15 Occ=2.000000D+00 E=-1.010471D+01 MO Center= 7.3D-01, -1.3D+00, 2.5D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564919 11 C s 273 0.452425 11 C s 277 0.040995 11 C s 281 0.032300 11 C s Vector 16 Occ=2.000000D+00 E=-1.010359D+01 MO Center= -1.3D+00, -1.5D-01, -7.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565305 5 C s 118 0.452489 5 C s 126 0.038977 5 C s 122 0.036865 5 C s 165 -0.025307 7 C s Vector 17 Occ=2.000000D+00 E=-1.006757D+01 MO Center= -1.2D+00, -3.9D-02, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565199 7 C s 157 0.452922 7 C s 165 0.064525 7 C s 161 0.031093 7 C s 169 0.027920 7 C s Vector 18 Occ=2.000000D+00 E=-1.103726D+00 MO Center= -1.3D+00, -2.9D+00, -4.6D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.392993 2 N s 64 0.265782 3 O s 6 0.260873 1 O s 10 0.157524 1 O s 39 0.156881 2 N s 68 0.156227 3 O s 31 -0.139794 2 N s 43 0.105646 2 N s 30 -0.092524 2 N s 60 -0.091279 3 O s Vector 19 Occ=2.000000D+00 E=-1.100387D+00 MO Center= 3.0D+00, -1.1D-01, 1.0D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.392049 12 N s 335 0.267965 13 O s 364 0.255740 14 O s 310 0.163686 12 N s 339 0.155796 13 O s 368 0.151981 14 O s 302 -0.139804 12 N s 314 0.099905 12 N s 301 -0.092537 12 N s 331 -0.091927 13 O s Vector 20 Occ=2.000000D+00 E=-1.093830D+00 MO Center= -1.6D+00, 2.4D+00, -5.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.387605 16 N s 480 0.275462 18 O s 451 0.242991 17 O s 484 0.171302 18 O s 426 0.165944 16 N s 455 0.140594 17 O s 418 -0.137793 16 N s 430 0.115336 16 N s 476 -0.095111 18 O s 417 -0.091063 16 N s Vector 21 Occ=2.000000D+00 E=-9.852442D-01 MO Center= 7.5D-01, 2.1D+00, 7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.476564 15 O s 397 0.332827 15 O s 389 -0.162385 15 O s 219 0.160041 9 C s 223 0.149785 9 C s 388 -0.105167 15 O s 480 -0.103006 18 O s 252 -0.095019 10 C s 225 -0.094421 9 C py 484 -0.077837 18 O s Vector 22 Occ=2.000000D+00 E=-9.285041D-01 MO Center= -1.3D+00, -3.0D+00, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.357818 1 O s 64 -0.354907 3 O s 10 0.269947 1 O s 68 -0.267568 3 O s 36 0.167516 2 N px 2 -0.122662 1 O s 60 0.121513 3 O s 32 0.116878 2 N px 37 -0.096424 2 N py 1 -0.079433 1 O s Vector 23 Occ=2.000000D+00 E=-9.235214D-01 MO Center= 3.0D+00, -1.1D-01, 1.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 364 -0.355586 14 O s 335 0.351177 13 O s 368 -0.262789 14 O s 339 0.256551 13 O s 308 0.203969 12 N py 304 0.142690 12 N py 360 0.121633 14 O s 331 -0.119873 13 O s 359 0.078767 14 O s 330 -0.077650 13 O s Vector 24 Occ=2.000000D+00 E=-9.143564D-01 MO Center= -1.4D+00, 2.5D+00, 8.2D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.377550 17 O s 480 -0.319535 18 O s 455 0.284070 17 O s 484 -0.247135 18 O s 423 0.138336 16 N px 447 -0.128636 17 O s 393 -0.119340 15 O s 476 0.109486 18 O s 424 0.100869 16 N py 419 0.095823 16 N px Vector 25 Occ=2.000000D+00 E=-7.905123D-01 MO Center= -6.7D-02, -1.9D-01, -3.6D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.221805 4 C s 277 0.196964 11 C s 190 0.195983 8 C s 248 0.195517 10 C s 122 0.176037 5 C s 219 0.133052 9 C s 393 -0.102543 15 O s 89 -0.081640 4 C s 397 -0.078400 15 O s 252 0.077900 10 C s Vector 26 Occ=2.000000D+00 E=-7.340658D-01 MO Center= -1.5D-01, 7.0D-01, 9.1D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.260820 8 C s 248 -0.199011 10 C s 430 -0.170374 16 N s 277 -0.164125 11 C s 422 0.142148 16 N s 480 -0.137813 18 O s 451 -0.135308 17 O s 424 -0.124982 16 N py 484 -0.117942 18 O s 194 0.113379 8 C s Vector 27 Occ=2.000000D+00 E=-7.210452D-01 MO Center= 1.6D-01, -7.0D-01, 2.9D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.252298 4 C s 248 -0.212811 10 C s 43 -0.154633 2 N s 219 -0.147942 9 C s 314 0.126544 12 N s 37 0.123220 2 N py 252 -0.122717 10 C s 35 0.118599 2 N s 64 -0.118247 3 O s 6 -0.108531 1 O s Vector 28 Occ=2.000000D+00 E=-6.526936D-01 MO Center= -1.0D+00, -1.2D-01, -1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.292255 7 C s 122 0.240494 5 C s 422 -0.136487 16 N s 169 0.124616 7 C s 43 0.120895 2 N s 430 0.116618 16 N s 35 -0.114513 2 N s 451 0.110067 17 O s 157 -0.106529 7 C s 6 0.099534 1 O s Vector 29 Occ=2.000000D+00 E=-6.194520D-01 MO Center= 8.1D-01, -1.3D-01, 3.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.222167 12 N s 219 -0.174150 9 C s 307 -0.148730 12 N px 335 -0.145644 13 O s 364 -0.145992 14 O s 249 0.143810 10 C px 277 -0.142174 11 C s 368 -0.134432 14 O s 35 0.133118 2 N s 339 -0.129153 13 O s Vector 30 Occ=2.000000D+00 E=-5.961332D-01 MO Center= 2.0D-01, -2.5D-01, 1.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 -0.284401 11 C s 219 0.279596 9 C s 35 0.168826 2 N s 250 0.124845 10 C py 64 -0.124191 3 O s 393 -0.115887 15 O s 68 -0.113338 3 O s 273 0.103057 11 C s 223 0.097021 9 C s 94 -0.094936 4 C px Vector 31 Occ=2.000000D+00 E=-5.519542D-01 MO Center= -7.6D-01, 1.3D-01, -1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.306684 7 C s 122 -0.207337 5 C s 422 0.114961 16 N s 157 -0.107691 7 C s 165 0.100065 7 C s 219 0.098435 9 C s 306 -0.098604 12 N s 126 -0.094520 5 C s 125 -0.093199 5 C pz 455 -0.092781 17 O s Vector 32 Occ=2.000000D+00 E=-5.105202D-01 MO Center= -3.4D-01, 1.5D+00, 1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.202210 16 N s 480 -0.171562 18 O s 484 -0.168659 18 O s 395 -0.149387 15 O py 190 -0.146454 8 C s 220 0.145241 9 C px 194 -0.128087 8 C s 426 0.124860 16 N s 455 -0.125231 17 O s 122 0.114826 5 C s Vector 33 Occ=2.000000D+00 E=-4.785327D-01 MO Center= 6.9D-01, -5.8D-01, 2.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.220023 12 N s 35 -0.182489 2 N s 339 -0.183033 13 O s 248 -0.178071 10 C s 335 -0.172515 13 O s 68 0.170532 3 O s 64 0.158388 3 O s 368 -0.156547 14 O s 364 -0.148311 14 O s 93 0.142068 4 C s Vector 34 Occ=2.000000D+00 E=-4.522489D-01 MO Center= -3.2D-01, -3.3D-01, 5.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.160369 3 O s 64 0.138703 3 O s 451 0.134166 17 O s 455 0.134606 17 O s 10 0.131252 1 O s 169 -0.129471 7 C s 35 -0.126132 2 N s 368 0.123993 14 O s 484 0.123465 18 O s 6 0.119293 1 O s Vector 35 Occ=2.000000D+00 E=-4.409072D-01 MO Center= -5.7D-02, -2.2D-01, 1.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 395 0.182937 15 O py 10 0.177732 1 O s 6 0.164506 1 O s 399 0.128608 15 O py 391 0.125941 15 O py 451 -0.125217 17 O s 277 -0.123760 11 C s 37 0.122779 2 N py 455 -0.113872 17 O s 248 0.107949 10 C s Vector 36 Occ=2.000000D+00 E=-4.334433D-01 MO Center= 6.6D-01, 7.3D-01, 4.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 0.140758 13 O s 221 0.133934 9 C py 424 0.133877 16 N py 430 0.128517 16 N s 335 0.126906 13 O s 455 -0.120619 17 O s 250 -0.118845 10 C py 220 -0.109637 9 C px 278 0.105797 11 C px 451 -0.103069 17 O s Vector 37 Occ=2.000000D+00 E=-4.214573D-01 MO Center= -2.8D-01, -1.6D-01, 1.3D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.239179 7 C s 425 -0.175588 16 N pz 38 -0.153299 2 N pz 130 -0.150462 5 C s 126 0.145276 5 C s 43 0.130581 2 N s 309 -0.131166 12 N pz 133 0.123475 5 C pz 421 -0.115210 16 N pz 430 0.115560 16 N s Vector 38 Occ=2.000000D+00 E=-4.173683D-01 MO Center= -1.2D+00, -9.3D-01, -3.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.249042 2 N pz 34 0.163505 2 N pz 42 0.158175 2 N pz 425 -0.151505 16 N pz 9 0.127203 1 O pz 67 0.106948 3 O pz 421 -0.099461 16 N pz 429 -0.097918 16 N pz 13 0.095140 1 O pz 65 -0.090477 3 O px Vector 39 Occ=2.000000D+00 E=-4.123512D-01 MO Center= 1.9D+00, -3.5D-01, 7.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.202722 12 N px 309 -0.172278 12 N pz 303 0.134234 12 N px 368 -0.128805 14 O s 313 -0.125466 12 N pz 367 -0.122899 14 O pz 305 -0.112732 12 N pz 364 -0.110839 14 O s 366 0.099231 14 O py 338 -0.097113 13 O pz Vector 40 Occ=2.000000D+00 E=-4.104480D-01 MO Center= 7.8D-01, 4.1D-02, 3.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 0.211127 12 N pz 425 -0.166745 16 N pz 305 0.138605 12 N pz 313 0.128459 12 N pz 368 -0.129026 14 O s 338 0.111064 13 O pz 429 -0.110539 16 N pz 364 -0.109212 14 O s 421 -0.109481 16 N pz 126 0.103440 5 C s Vector 41 Occ=2.000000D+00 E=-4.055297D-01 MO Center= -1.3D+00, -2.4D-01, -3.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 -0.180188 18 O s 423 -0.175128 16 N px 36 0.164561 2 N px 68 0.152293 3 O s 480 -0.151645 18 O s 64 0.124948 3 O s 419 -0.115800 16 N px 481 0.116077 18 O px 93 -0.113361 4 C s 32 0.108230 2 N px Vector 42 Occ=2.000000D+00 E=-3.935375D-01 MO Center= -1.4D+00, -3.4D-01, -3.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.174642 1 O s 484 -0.172466 18 O s 68 -0.160740 3 O s 423 -0.156353 16 N px 36 -0.154077 2 N px 8 -0.141209 1 O py 169 0.141199 7 C s 65 0.133670 3 O px 481 0.133868 18 O px 455 0.132228 17 O s Vector 43 Occ=2.000000D+00 E=-3.904134D-01 MO Center= 2.2D+00, -9.0D-02, 7.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -0.243312 13 O s 308 0.223495 12 N py 335 -0.190375 13 O s 368 0.183142 14 O s 337 -0.161709 13 O py 316 -0.155675 12 N py 304 0.145500 12 N py 364 0.136786 14 O s 336 -0.135177 13 O px 366 -0.126729 14 O py Vector 44 Occ=2.000000D+00 E=-3.717925D-01 MO Center= -5.7D-01, 6.9D-01, -1.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.143436 15 O px 481 -0.137125 18 O px 397 0.134578 15 O s 484 0.128252 18 O s 124 0.127447 5 C py 393 0.121144 15 O s 430 0.115406 16 N s 398 0.110198 15 O px 190 0.105389 8 C s 425 0.103325 16 N pz Vector 45 Occ=2.000000D+00 E=-3.451912D-01 MO Center= -3.1D-01, -2.8D-01, -6.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 0.144910 7 C px 123 0.136969 5 C px 278 0.125001 11 C px 250 -0.118073 10 C py 158 0.104116 7 C px 147 -0.102481 6 H s 515 0.100498 20 H s 119 0.096363 5 C px 279 0.093921 11 C py 94 -0.091467 4 C px Vector 46 Occ=2.000000D+00 E=-3.284641D-01 MO Center= 1.3D-01, 2.9D-01, -2.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.135639 11 C py 250 -0.125062 10 C py 222 0.123885 9 C pz 396 0.122232 15 O pz 125 0.117810 5 C pz 164 -0.110486 7 C pz 169 -0.108798 7 C s 400 0.108587 15 O pz 395 -0.100644 15 O py 275 0.096939 11 C py Vector 47 Occ=2.000000D+00 E=-3.200128D-01 MO Center= 1.6D-01, 4.9D-01, -1.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.206930 15 O pz 400 0.172946 15 O pz 392 0.141847 15 O pz 163 -0.130209 7 C py 279 -0.121938 11 C py 221 -0.103250 9 C py 525 -0.099714 21 H s 222 0.096809 9 C pz 535 0.097100 22 H s 159 -0.093779 7 C py Vector 48 Occ=2.000000D+00 E=-3.125154D-01 MO Center= -6.7D-04, 1.0D+00, -4.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.215593 15 O px 398 0.172441 15 O px 390 0.149096 15 O px 505 0.136800 19 H s 222 -0.130680 9 C pz 397 0.131148 15 O s 164 -0.122311 7 C pz 396 -0.111145 15 O pz 504 0.102043 19 H s 125 0.101340 5 C pz Vector 49 Occ=2.000000D+00 E=-2.894399D-01 MO Center= -4.7D-01, 2.5D-01, -8.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.202247 7 C s 125 0.189628 5 C pz 164 -0.161561 7 C pz 515 0.151632 20 H s 430 -0.142389 16 N s 396 -0.131784 15 O pz 162 0.127691 7 C px 121 0.126463 5 C pz 130 0.117311 5 C s 168 -0.117044 7 C pz Vector 50 Occ=2.000000D+00 E=-2.711715D-01 MO Center= -8.4D-01, 5.3D-02, -1.2D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.191638 7 C py 525 0.165352 21 H s 124 -0.156206 5 C py 167 0.140888 7 C py 159 0.138456 7 C py 505 -0.131985 19 H s 128 -0.125952 5 C py 394 0.118994 15 O px 524 0.119501 21 H s 120 -0.104953 5 C py Vector 51 Occ=2.000000D+00 E=-2.569096D-01 MO Center= -8.0D-01, 2.0D-01, -9.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.193610 5 C px 162 -0.160872 7 C px 127 0.147694 5 C px 147 -0.147908 6 H s 515 -0.143898 20 H s 119 0.132909 5 C px 158 -0.115859 7 C px 166 -0.115586 7 C px 146 -0.113118 6 H s 514 -0.103042 20 H s Vector 52 Occ=2.000000D+00 E=-2.264913D-01 MO Center= 5.2D-01, -4.4D-01, 1.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.209299 11 C pz 251 0.170076 10 C pz 284 0.151259 11 C pz 169 -0.143426 7 C s 255 0.140379 10 C pz 276 0.137555 11 C pz 96 0.128539 4 C pz 396 -0.128179 15 O pz 400 -0.119377 15 O pz 247 0.111135 10 C pz Vector 53 Occ=2.000000D+00 E=-2.115713D-01 MO Center= -1.4D-01, 8.6D-01, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.219376 16 N s 452 -0.179292 17 O px 456 -0.168281 17 O px 169 0.163755 7 C s 336 0.152487 13 O px 453 0.150513 17 O py 482 0.150066 18 O py 486 0.140183 18 O py 340 0.137072 13 O px 457 0.136531 17 O py Vector 54 Occ=2.000000D+00 E=-2.020848D-01 MO Center= -1.3D+00, -1.3D+00, -3.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.253204 2 N s 66 -0.236230 3 O py 70 -0.222954 3 O py 8 -0.181363 1 O py 62 -0.166138 3 O py 12 -0.157698 1 O py 430 -0.152024 16 N s 482 -0.149043 18 O py 103 0.139859 4 C py 486 -0.139006 18 O py Vector 55 Occ=2.000000D+00 E=-2.007765D-01 MO Center= -1.6D+00, 1.9D+00, -5.1D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.274501 17 O pz 458 0.259769 17 O pz 483 -0.241933 18 O pz 487 -0.221285 18 O pz 450 0.189300 17 O pz 479 -0.166649 18 O pz 133 -0.109796 5 C pz 453 -0.104989 17 O py 481 0.099988 18 O px 452 -0.097004 17 O px Vector 56 Occ=2.000000D+00 E=-1.985202D-01 MO Center= -1.2D+00, -2.7D+00, -4.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.284447 1 O pz 67 -0.268279 3 O pz 13 0.260757 1 O pz 71 -0.247953 3 O pz 5 0.195846 1 O pz 63 -0.184529 3 O pz 65 0.119304 3 O px 69 0.108184 3 O px 43 0.091496 2 N s 7 -0.088828 1 O px Vector 57 Occ=2.000000D+00 E=-1.934728D-01 MO Center= 2.7D+00, -1.8D-01, 9.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 338 0.249726 13 O pz 365 0.246464 14 O px 314 0.237444 12 N s 369 0.228832 14 O px 342 0.227646 13 O pz 367 -0.188413 14 O pz 371 -0.173739 14 O pz 334 0.172455 13 O pz 361 0.172241 14 O px 257 -0.171204 10 C px Vector 58 Occ=2.000000D+00 E=-1.919583D-01 MO Center= 2.1D+00, 1.6D-01, 8.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 367 0.242793 14 O pz 371 0.223798 14 O pz 336 0.186189 13 O px 363 0.168087 14 O pz 340 0.162624 13 O px 252 0.160252 10 C s 430 -0.150213 16 N s 482 -0.149698 18 O py 365 0.147224 14 O px 486 -0.142464 18 O py Vector 59 Occ=2.000000D+00 E=-1.823833D-01 MO Center= -7.9D-01, 1.8D+00, 1.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.287431 18 O py 486 0.272763 18 O py 452 0.227723 17 O px 456 0.210170 17 O px 478 0.199897 18 O py 488 -0.173897 18 O s 448 0.158148 17 O px 132 -0.152486 5 C py 431 -0.141673 16 N px 430 0.116803 16 N s Vector 60 Occ=2.000000D+00 E=-1.785647D-01 MO Center= -1.3D+00, -2.8D+00, -4.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.302789 3 O py 70 0.289600 3 O py 7 -0.267662 1 O px 11 -0.242902 1 O px 62 0.210368 3 O py 72 0.195088 3 O s 3 -0.187658 1 O px 44 0.184761 2 N px 14 -0.145295 1 O s 287 0.128450 11 C py Vector 61 Occ=2.000000D+00 E=-1.681787D-01 MO Center= 2.4D+00, 4.8D-01, 8.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.227182 13 O px 340 0.220402 13 O px 337 -0.213254 13 O py 365 -0.190761 14 O px 369 -0.190672 14 O px 341 -0.184281 13 O py 366 -0.175059 14 O py 316 0.164059 12 N py 332 0.155870 13 O px 333 -0.150747 13 O py Vector 62 Occ=2.000000D+00 E=-1.571717D-01 MO Center= -2.8D-01, 7.3D-01, 1.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.197796 8 C pz 396 -0.186238 15 O pz 400 -0.181677 15 O pz 197 0.165446 8 C pz 201 0.138216 8 C pz 96 -0.130415 4 C pz 189 0.129846 8 C pz 392 -0.127523 15 O pz 222 0.120329 9 C pz 483 -0.120890 18 O pz Vector 63 Occ=2.000000D+00 E=-1.061737D-01 MO Center= 3.0D-02, -5.4D-02, 2.0D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 255 0.210285 10 C pz 251 0.204854 10 C pz 96 -0.172947 4 C pz 100 -0.172135 4 C pz 197 -0.162932 8 C pz 193 -0.156982 8 C pz 247 0.134460 10 C pz 259 0.116439 10 C pz 92 -0.113183 4 C pz 487 0.109375 18 O pz Vector 64 Occ=0.000000D+00 E= 8.693955D-03 MO Center= -5.3D-01, -1.0D+00, -8.4D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.240345 2 N pz 288 -0.233627 11 C pz 507 0.222187 19 H s 43 0.216380 2 N s 38 0.213690 2 N pz 284 -0.211346 11 C pz 71 -0.183083 3 O pz 131 -0.179736 5 C px 280 -0.177633 11 C pz 13 -0.168288 1 O pz Vector 65 Occ=0.000000D+00 E= 1.910795D-02 MO Center= 9.0D-01, 5.9D-01, 4.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 313 0.254419 12 N pz 309 0.223659 12 N pz 126 0.219999 5 C s 429 0.208109 16 N pz 149 -0.194876 6 H s 342 -0.186960 13 O pz 425 0.183132 16 N pz 226 -0.179960 9 C pz 371 -0.178328 14 O pz 133 0.170886 5 C pz Vector 66 Occ=0.000000D+00 E= 7.398934D-02 MO Center= 1.5D-01, -1.3D-01, -4.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.920279 7 C s 130 -1.175385 5 C s 133 0.894655 5 C pz 527 -0.794600 21 H s 507 -0.786112 19 H s 172 0.454801 7 C pz 259 -0.391851 10 C pz 165 0.378399 7 C s 200 0.372826 8 C py 517 -0.371739 20 H s Vector 67 Occ=0.000000D+00 E= 8.933327D-02 MO Center= -4.6D-01, 2.2D-02, -2.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.857128 7 C s 133 4.387161 5 C pz 130 -3.878716 5 C s 517 -2.389527 20 H s 199 1.989434 8 C px 102 1.872195 4 C px 172 1.861606 7 C pz 131 -1.834576 5 C px 430 1.725642 16 N s 43 1.532568 2 N s Vector 68 Occ=0.000000D+00 E= 1.076602D-01 MO Center= -5.3D-01, 9.4D-01, -1.7D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.341271 7 C s 130 -4.291746 5 C s 149 2.776198 6 H s 314 -2.621509 12 N s 200 2.489598 8 C py 133 2.457934 5 C pz 131 2.291869 5 C px 229 -2.225200 9 C py 547 2.048362 23 H s 172 1.778201 7 C pz Vector 69 Occ=0.000000D+00 E= 1.130626D-01 MO Center= 5.6D-01, -5.0D-01, -7.0D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.737295 22 H s 287 5.316921 11 C py 103 -3.283716 4 C py 229 3.269465 9 C py 43 -2.478098 2 N s 286 -2.466266 11 C px 527 -2.321972 21 H s 547 -2.275013 23 H s 132 2.179267 5 C py 258 -2.114584 10 C py Vector 70 Occ=0.000000D+00 E= 1.142366D-01 MO Center= -1.6D+00, 8.3D-04, -1.4D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.548737 6 H s 131 3.150181 5 C px 517 -2.667933 20 H s 130 -2.213658 5 C s 430 2.108597 16 N s 169 1.673892 7 C s 507 1.653590 19 H s 256 -1.469497 10 C s 527 1.365757 21 H s 43 1.227902 2 N s Vector 71 Occ=0.000000D+00 E= 1.287191D-01 MO Center= -4.6D-01, -3.6D-01, -6.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.512148 7 C s 430 1.172326 16 N s 130 -1.161332 5 C s 104 1.117960 4 C pz 314 0.942395 12 N s 199 0.820733 8 C px 286 0.774505 11 C px 43 0.705202 2 N s 257 -0.676648 10 C px 288 -0.663900 11 C pz Vector 72 Occ=0.000000D+00 E= 1.329990D-01 MO Center= -1.3D+00, 4.6D-01, -2.0D+00, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 5.127782 19 H s 527 -2.817414 21 H s 547 2.356052 23 H s 149 -2.156183 6 H s 131 -1.919199 5 C px 171 1.892560 7 C py 517 -1.806531 20 H s 169 -1.687481 7 C s 229 -1.546445 9 C py 199 -1.210454 8 C px Vector 73 Occ=0.000000D+00 E= 1.343624D-01 MO Center= -5.2D-02, -4.9D-01, -9.3D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.215641 22 H s 131 -4.392102 5 C px 527 4.299860 21 H s 517 -4.123910 20 H s 149 -3.347967 6 H s 287 2.776700 11 C py 170 2.394587 7 C px 286 -2.291741 11 C px 430 2.184377 16 N s 43 1.961712 2 N s Vector 74 Occ=0.000000D+00 E= 1.507063D-01 MO Center= 7.6D-01, -2.7D-01, 3.6D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.814029 10 C px 169 8.471616 7 C s 199 6.781397 8 C px 102 6.526504 4 C px 43 6.300464 2 N s 430 6.165392 16 N s 314 -5.591147 12 N s 130 -5.025705 5 C s 103 4.355489 4 C py 133 3.579258 5 C pz Vector 75 Occ=0.000000D+00 E= 1.559150D-01 MO Center= -8.7D-01, 2.8D-01, 1.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 -7.228905 5 C s 169 7.067638 7 C s 430 6.940978 16 N s 43 6.871649 2 N s 102 4.514114 4 C px 199 3.972262 8 C px 133 3.817469 5 C pz 256 -3.594692 10 C s 101 -3.295429 4 C s 198 -3.227440 8 C s Vector 76 Occ=0.000000D+00 E= 1.616993D-01 MO Center= -4.7D-01, 9.1D-02, -2.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.980241 7 C s 133 12.701306 5 C pz 130 -11.557133 5 C s 172 8.265430 7 C pz 199 6.109837 8 C px 102 6.068957 4 C px 131 -5.795026 5 C px 149 -4.978278 6 H s 43 4.649927 2 N s 430 4.665513 16 N s Vector 77 Occ=0.000000D+00 E= 1.711159D-01 MO Center= -4.7D-01, -1.7D-01, -8.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 5.072077 5 C py 171 -3.623527 7 C py 314 -2.512705 12 N s 527 2.306002 21 H s 229 -2.248445 9 C py 102 2.214219 4 C px 257 2.112932 10 C px 14 2.091784 1 O s 45 2.036675 2 N py 169 2.033453 7 C s Vector 78 Occ=0.000000D+00 E= 1.730900D-01 MO Center= -6.2D-01, -3.4D-02, -2.7D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.761340 8 C py 430 -7.097076 16 N s 103 6.739325 4 C py 43 4.820338 2 N s 527 -4.616331 21 H s 132 -4.386955 5 C py 199 -3.989109 8 C px 507 4.003339 19 H s 537 3.675408 22 H s 171 3.451585 7 C py Vector 79 Occ=0.000000D+00 E= 1.874629D-01 MO Center= 2.1D-01, 1.5D-01, -2.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.026420 7 C s 229 -3.998513 9 C py 200 3.015917 8 C py 537 -2.858091 22 H s 133 2.339511 5 C pz 430 -2.317736 16 N s 401 1.952002 15 O s 43 -1.916884 2 N s 288 1.664419 11 C pz 287 -1.642440 11 C py Vector 80 Occ=0.000000D+00 E= 1.883024D-01 MO Center= 6.3D-01, -1.6D-01, -1.8D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.316383 7 C s 130 -8.071790 5 C s 133 6.209607 5 C pz 199 4.576090 8 C px 430 3.896257 16 N s 102 3.747327 4 C px 198 -3.526731 8 C s 172 3.437148 7 C pz 101 -3.394337 4 C s 256 -3.395160 10 C s Vector 81 Occ=0.000000D+00 E= 2.004319D-01 MO Center= 4.0D-01, 6.9D-01, -3.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.679332 12 N s 132 5.321042 5 C py 257 -4.868769 10 C px 229 4.735953 9 C py 287 3.564752 11 C py 103 -3.492401 4 C py 343 -3.507524 13 O s 169 3.473377 7 C s 228 3.384961 9 C px 537 2.853637 22 H s Vector 82 Occ=0.000000D+00 E= 2.037043D-01 MO Center= 4.1D-02, -1.6D-01, 4.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.485138 2 N s 169 -6.023723 7 C s 103 3.468240 4 C py 230 3.052218 9 C pz 14 -2.976384 1 O s 102 2.538293 4 C px 517 2.540086 20 H s 287 -2.514973 11 C py 132 2.414874 5 C py 72 -2.335163 3 O s Vector 83 Occ=0.000000D+00 E= 2.078340D-01 MO Center= -6.9D-01, 3.1D-02, -4.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.308549 7 C s 132 -3.689661 5 C py 133 3.304204 5 C pz 43 3.065777 2 N s 287 -2.944818 11 C py 259 -2.867530 10 C pz 527 -2.737264 21 H s 200 2.709384 8 C py 430 -2.623516 16 N s 537 -2.519511 22 H s Vector 84 Occ=0.000000D+00 E= 2.088926D-01 MO Center= 1.3D-01, -3.4D-01, -4.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.035045 7 C s 314 7.922969 12 N s 257 -5.531920 10 C px 133 5.315944 5 C pz 130 -4.292580 5 C s 131 -4.243428 5 C px 228 2.628766 9 C px 43 2.605037 2 N s 517 -2.495289 20 H s 170 2.433792 7 C px Vector 85 Occ=0.000000D+00 E= 2.179006D-01 MO Center= -1.9D-01, -6.9D-01, -3.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.764483 7 C s 130 -6.903858 5 C s 199 5.457598 8 C px 287 4.556571 11 C py 537 4.243689 22 H s 149 4.008121 6 H s 257 3.783402 10 C px 430 3.730112 16 N s 133 3.472196 5 C pz 517 -3.189263 20 H s Vector 86 Occ=0.000000D+00 E= 2.203572D-01 MO Center= -7.2D-01, -2.7D-01, -3.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 5.396965 5 C px 430 -4.884790 16 N s 287 -4.836138 11 C py 286 4.099962 11 C px 201 3.921886 8 C pz 149 3.394100 6 H s 537 -3.374704 22 H s 507 3.070422 19 H s 104 3.027798 4 C pz 133 -2.936263 5 C pz Vector 87 Occ=0.000000D+00 E= 2.262347D-01 MO Center= -6.1D-01, 2.7D-01, -6.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.127693 7 C s 130 -10.689317 5 C s 172 5.375081 7 C pz 131 5.021684 5 C px 133 4.981208 5 C pz 198 -4.238544 8 C s 101 -3.692945 4 C s 227 -3.661494 9 C s 285 -3.633183 11 C s 102 3.471761 4 C px Vector 88 Occ=0.000000D+00 E= 2.279669D-01 MO Center= -1.2D-01, -5.5D-01, -5.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 -6.282537 11 C py 537 -5.953163 22 H s 43 5.905614 2 N s 286 5.306225 11 C px 131 4.557090 5 C px 149 4.508001 6 H s 169 4.296351 7 C s 103 4.229643 4 C py 104 2.948133 4 C pz 257 -2.900780 10 C px Vector 89 Occ=0.000000D+00 E= 2.353765D-01 MO Center= 1.1D-01, -4.9D-01, 2.0D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 9.964796 12 N s 229 6.602167 9 C py 169 -5.946473 7 C s 259 -5.508802 10 C pz 257 -5.171797 10 C px 102 -5.110814 4 C px 430 4.847264 16 N s 200 -4.077194 8 C py 488 -3.687652 18 O s 372 -3.604670 14 O s Vector 90 Occ=0.000000D+00 E= 2.434495D-01 MO Center= 4.3D-01, 1.1D-01, -5.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.612256 7 C s 200 8.946495 8 C py 133 7.580090 5 C pz 430 -5.481638 16 N s 130 -5.086890 5 C s 229 -5.096535 9 C py 201 -4.676744 8 C pz 517 4.256680 20 H s 170 -3.676971 7 C px 258 3.645334 10 C py Vector 91 Occ=0.000000D+00 E= 2.454887D-01 MO Center= -1.9D-01, 5.5D-01, -4.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.879123 7 C s 201 5.465858 8 C pz 314 4.941118 12 N s 131 4.834158 5 C px 230 -4.857831 9 C pz 488 4.432787 18 O s 430 -4.224716 16 N s 259 4.146926 10 C pz 130 -4.051361 5 C s 517 3.936803 20 H s Vector 92 Occ=0.000000D+00 E= 2.468095D-01 MO Center= 3.2D-01, 3.7D-01, -3.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.353374 2 N s 314 6.632255 12 N s 131 -5.300887 5 C px 430 4.657181 16 N s 102 4.416265 4 C px 170 4.373481 7 C px 517 -3.994223 20 H s 200 -3.587505 8 C py 507 3.467579 19 H s 130 -3.383672 5 C s Vector 93 Occ=0.000000D+00 E= 2.515799D-01 MO Center= -8.9D-01, -2.7D-01, -1.1D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.027689 7 C s 130 -7.284078 5 C s 527 6.853118 21 H s 133 6.202816 5 C pz 14 -5.383142 1 O s 171 -4.919560 7 C py 43 4.794150 2 N s 72 4.802522 3 O s 172 4.769640 7 C pz 104 4.633124 4 C pz Vector 94 Occ=0.000000D+00 E= 2.534855D-01 MO Center= 3.2D-01, 3.8D-01, -2.4D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.911185 16 N s 316 7.550230 12 N py 343 -6.852813 13 O s 229 6.627254 9 C py 258 -6.214513 10 C py 200 -5.869948 8 C py 459 -5.863284 17 O s 287 5.815651 11 C py 133 -5.089361 5 C pz 372 5.060892 14 O s Vector 95 Occ=0.000000D+00 E= 2.565102D-01 MO Center= -3.2D-01, 8.8D-02, 1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.568555 7 C s 257 8.719337 10 C px 133 8.307552 5 C pz 199 7.686657 8 C px 43 -6.288289 2 N s 103 -5.779596 4 C py 314 -5.517234 12 N s 229 5.427846 9 C py 149 5.138492 6 H s 130 -4.892792 5 C s Vector 96 Occ=0.000000D+00 E= 2.608968D-01 MO Center= 6.0D-01, -7.1D-01, -3.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.694095 12 N s 169 -8.072400 7 C s 537 -6.397353 22 H s 287 -5.556602 11 C py 430 5.296318 16 N s 200 -4.240809 8 C py 488 -4.167523 18 O s 199 3.931903 8 C px 228 -3.759440 9 C px 343 -3.465866 13 O s Vector 97 Occ=0.000000D+00 E= 2.639847D-01 MO Center= -1.3D-01, 1.4D-01, -3.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.036516 7 C s 257 -11.679629 10 C px 131 10.500012 5 C px 228 10.478051 9 C px 314 9.451947 12 N s 133 8.926129 5 C pz 286 8.218319 11 C px 102 -6.496483 4 C px 199 -5.996730 8 C px 72 5.802457 3 O s Vector 98 Occ=0.000000D+00 E= 2.731195D-01 MO Center= -4.2D-01, 2.8D-03, -4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.564276 7 C s 130 -9.101777 5 C s 103 -6.877565 4 C py 172 6.145186 7 C pz 314 -5.085273 12 N s 287 4.726976 11 C py 133 4.416187 5 C pz 104 4.230231 4 C pz 201 4.211179 8 C pz 488 -4.205229 18 O s Vector 99 Occ=0.000000D+00 E= 2.793434D-01 MO Center= -6.3D-01, 4.1D-01, -9.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.202529 16 N s 200 -11.251286 8 C py 43 -9.253257 2 N s 103 -9.026960 4 C py 199 7.683079 8 C px 459 -5.567094 17 O s 169 4.835087 7 C s 132 4.623928 5 C py 14 4.189981 1 O s 130 -3.656801 5 C s Vector 100 Occ=0.000000D+00 E= 2.835111D-01 MO Center= -3.0D-01, 1.4D-01, -6.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.707438 7 C s 316 -8.054360 12 N py 132 -6.770004 5 C py 343 5.885582 13 O s 133 5.772587 5 C pz 372 -5.769652 14 O s 130 -5.601871 5 C s 131 -5.521894 5 C px 200 5.509911 8 C py 172 5.286972 7 C pz Vector 101 Occ=0.000000D+00 E= 2.861519D-01 MO Center= -7.5D-01, -3.3D-01, -2.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 42.524360 7 C s 130 -23.193914 5 C s 43 22.984769 2 N s 133 21.274070 5 C pz 430 17.450044 16 N s 102 11.873186 4 C px 199 11.144031 8 C px 172 10.671962 7 C pz 256 -9.985753 10 C s 103 9.182409 4 C py Vector 102 Occ=0.000000D+00 E= 2.926673D-01 MO Center= -3.4D-01, -6.8D-02, -5.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.101601 7 C s 43 8.022141 2 N s 314 -7.968107 12 N s 14 -6.454496 1 O s 103 6.308429 4 C py 45 -5.100423 2 N py 257 4.569226 10 C px 372 4.524363 14 O s 286 4.328411 11 C px 229 4.255754 9 C py Vector 103 Occ=0.000000D+00 E= 2.940519D-01 MO Center= -6.7D-01, -6.9D-01, -6.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.974173 7 C s 133 11.002168 5 C pz 314 -10.567077 12 N s 43 -9.666469 2 N s 103 -9.128072 4 C py 257 7.267337 10 C px 200 -6.168032 8 C py 199 6.089400 8 C px 132 6.026856 5 C py 459 -5.306028 17 O s Vector 104 Occ=0.000000D+00 E= 2.971548D-01 MO Center= 6.0D-01, -1.5D-01, 8.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -16.920183 12 N s 43 15.671411 2 N s 257 15.183615 10 C px 103 11.609042 4 C py 104 9.194916 4 C pz 102 8.704511 4 C px 259 8.308467 10 C pz 287 -7.093405 11 C py 343 6.988281 13 O s 258 6.756741 10 C py Vector 105 Occ=0.000000D+00 E= 3.012627D-01 MO Center= -1.6D-01, -2.1D-01, -2.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.509532 10 C px 430 13.727395 16 N s 314 -12.448415 12 N s 199 10.765858 8 C px 102 8.103508 4 C px 43 7.333696 2 N s 286 -6.970906 11 C px 133 6.863219 5 C pz 169 6.434022 7 C s 488 -6.022563 18 O s Vector 106 Occ=0.000000D+00 E= 3.047588D-01 MO Center= -3.2D-01, -5.9D-01, -3.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.886120 7 C s 133 15.938872 5 C pz 130 -11.681663 5 C s 102 10.005497 4 C px 44 -9.116058 2 N px 72 -8.255824 3 O s 14 5.566646 1 O s 199 5.062805 8 C px 200 4.959854 8 C py 43 4.887774 2 N s Vector 107 Occ=0.000000D+00 E= 3.115752D-01 MO Center= 2.6D-01, 8.4D-02, 3.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.450715 12 N s 43 -12.158496 2 N s 257 -11.702436 10 C px 169 8.741252 7 C s 200 7.881291 8 C py 103 -7.575596 4 C py 430 -7.294340 16 N s 102 -6.689304 4 C px 133 6.415399 5 C pz 132 -5.941539 5 C py Vector 108 Occ=0.000000D+00 E= 3.173781D-01 MO Center= -3.5D-01, -1.6D-01, 2.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.601264 16 N s 200 -11.087168 8 C py 286 9.863947 11 C px 199 9.708345 8 C px 488 -8.938248 18 O s 258 -8.481953 10 C py 316 8.404745 12 N py 102 -8.192544 4 C px 43 -7.420504 2 N s 72 7.343372 3 O s Vector 109 Occ=0.000000D+00 E= 3.238719D-01 MO Center= -1.8D-01, -1.2D-01, -3.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.232149 7 C s 430 18.784633 16 N s 130 -12.818490 5 C s 199 10.905972 8 C px 133 9.591432 5 C pz 102 9.514464 4 C px 131 -8.409548 5 C px 200 -7.623136 8 C py 172 6.139509 7 C pz 256 -5.390092 10 C s Vector 110 Occ=0.000000D+00 E= 3.294083D-01 MO Center= -5.1D-01, -8.7D-02, -2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.139932 5 C py 43 -6.597337 2 N s 103 -6.596324 4 C py 200 -6.508364 8 C py 14 5.959656 1 O s 459 -5.879598 17 O s 431 5.326204 16 N px 316 -5.193938 12 N py 372 -4.970486 14 O s 228 4.904519 9 C px Vector 111 Occ=0.000000D+00 E= 3.315671D-01 MO Center= -8.5D-02, -9.4D-02, -1.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.747406 7 C s 43 16.729129 2 N s 130 -10.861418 5 C s 133 8.060842 5 C pz 199 7.678824 8 C px 172 5.491657 7 C pz 316 5.482414 12 N py 103 5.152250 4 C py 256 -4.981054 10 C s 228 -4.905857 9 C px Vector 112 Occ=0.000000D+00 E= 3.389391D-01 MO Center= 3.4D-01, 3.9D-01, -2.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 9.320545 16 N s 169 8.810891 7 C s 199 7.245339 8 C px 229 6.830463 9 C py 258 -6.215713 10 C py 130 -5.891475 5 C s 200 -5.427992 8 C py 316 5.289088 12 N py 343 -4.907222 13 O s 459 -4.602846 17 O s Vector 113 Occ=0.000000D+00 E= 3.456529D-01 MO Center= 1.3D-01, -3.4D-02, 1.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.020820 7 C s 430 7.784324 16 N s 133 6.717562 5 C pz 104 -4.365124 4 C pz 286 4.203728 11 C px 200 -4.176301 8 C py 201 -3.737591 8 C pz 102 -3.581071 4 C px 130 -3.487699 5 C s 343 -3.395566 13 O s Vector 114 Occ=0.000000D+00 E= 3.524423D-01 MO Center= 9.4D-01, 8.1D-03, 8.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 9.071949 12 N s 169 7.484502 7 C s 430 7.358480 16 N s 132 -6.118917 5 C py 372 -5.536529 14 O s 488 -5.049883 18 O s 130 -4.802622 5 C s 43 -4.706421 2 N s 316 -4.536936 12 N py 133 4.491152 5 C pz Vector 115 Occ=0.000000D+00 E= 3.536808D-01 MO Center= 2.5D-01, -1.8D-01, 3.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.695850 7 C s 133 11.719335 5 C pz 228 8.219075 9 C px 130 -6.712323 5 C s 316 -5.990712 12 N py 102 5.644903 4 C px 200 5.608203 8 C py 229 -5.315032 9 C py 488 5.267542 18 O s 430 -5.236847 16 N s Vector 116 Occ=0.000000D+00 E= 3.564289D-01 MO Center= 1.9D-01, 5.4D-01, 3.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.027481 16 N s 169 9.249392 7 C s 314 7.092221 12 N s 257 -6.584899 10 C px 43 6.504186 2 N s 130 -5.810556 5 C s 228 5.807299 9 C px 259 -4.845420 10 C pz 133 4.600200 5 C pz 229 4.456472 9 C py Vector 117 Occ=0.000000D+00 E= 3.648829D-01 MO Center= -5.3D-01, 1.5D-01, 4.0D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.600154 16 N s 200 -7.946388 8 C py 43 -6.180732 2 N s 104 -5.917719 4 C pz 229 5.741961 9 C py 171 5.696555 7 C py 103 -5.412273 4 C py 258 -5.374410 10 C py 287 5.378740 11 C py 201 5.293877 8 C pz Vector 118 Occ=0.000000D+00 E= 3.693156D-01 MO Center= -4.0D-01, -1.7D-01, 3.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 13.205066 5 C py 43 11.087481 2 N s 430 -10.067319 16 N s 431 8.127593 16 N px 199 -7.543953 8 C px 488 7.523895 18 O s 257 -7.113534 10 C px 169 -6.855990 7 C s 432 6.369908 16 N py 228 5.498756 9 C px Vector 119 Occ=0.000000D+00 E= 3.731418D-01 MO Center= 1.6D-01, -4.7D-01, -6.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.939745 2 N s 169 12.286510 7 C s 102 11.164626 4 C px 314 10.705789 12 N s 130 -10.622330 5 C s 103 8.694252 4 C py 256 -7.681549 10 C s 72 -7.238393 3 O s 430 7.218655 16 N s 287 -6.936700 11 C py Vector 120 Occ=0.000000D+00 E= 3.757747D-01 MO Center= -4.8D-01, -1.8D-01, 6.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 9.089525 16 N s 132 -7.224287 5 C py 43 6.250712 2 N s 44 5.764276 2 N px 229 -5.714571 9 C py 14 -5.352567 1 O s 103 4.470726 4 C py 286 4.303433 11 C px 45 -4.031209 2 N py 257 -3.799226 10 C px Vector 121 Occ=0.000000D+00 E= 3.823821D-01 MO Center= 2.4D-01, 1.1D-01, -3.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.596300 7 C s 172 3.705949 7 C pz 430 -3.625110 16 N s 516 -3.624218 20 H s 223 3.560923 9 C s 286 -3.553639 11 C px 317 -3.333747 12 N pz 259 2.904939 10 C pz 130 -2.837399 5 C s 431 2.848289 16 N px Vector 122 Occ=0.000000D+00 E= 3.898140D-01 MO Center= 3.7D-01, -1.7D-01, 2.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 6.039596 11 C py 430 5.384280 16 N s 169 5.095123 7 C s 132 4.383739 5 C py 229 4.289101 9 C py 258 -4.292476 10 C py 130 -4.235655 5 C s 537 4.110155 22 H s 104 3.942929 4 C pz 288 -3.949406 11 C pz Vector 123 Occ=0.000000D+00 E= 3.934993D-01 MO Center= -8.1D-01, -3.0D-01, -3.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.040487 7 C s 131 -6.441217 5 C px 132 -6.078465 5 C py 200 5.296228 8 C py 149 -5.099067 6 H s 133 4.536287 5 C pz 148 -3.506827 6 H s 43 -3.292246 2 N s 44 2.946716 2 N px 45 -2.657083 2 N py Vector 124 Occ=0.000000D+00 E= 4.002534D-01 MO Center= 1.8D-01, -1.0D-01, 3.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.336373 7 C s 130 -6.939563 5 C s 287 5.340290 11 C py 133 4.981635 5 C pz 131 4.808166 5 C px 537 4.131444 22 H s 285 -4.057808 11 C s 230 -3.688397 9 C pz 257 3.554953 10 C px 201 3.498126 8 C pz Vector 125 Occ=0.000000D+00 E= 4.065792D-01 MO Center= -2.8D-01, 7.1D-01, 2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 9.478589 5 C py 169 8.791530 7 C s 43 7.523312 2 N s 287 6.204992 11 C py 229 5.745731 9 C py 103 -5.485382 4 C py 316 5.247940 12 N py 133 4.813742 5 C pz 488 -4.388564 18 O s 200 -4.167733 8 C py Vector 126 Occ=0.000000D+00 E= 4.088349D-01 MO Center= 3.0D-01, 3.6D-01, 9.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.655877 7 C s 130 -10.021100 5 C s 133 9.201925 5 C pz 229 -9.037278 9 C py 200 7.417858 8 C py 259 -6.007831 10 C pz 316 -5.182169 12 N py 230 4.811687 9 C pz 44 -4.586322 2 N px 258 4.588159 10 C py Vector 127 Occ=0.000000D+00 E= 4.101090D-01 MO Center= -3.0D-01, 3.4D-01, -1.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 6.544670 5 C px 102 -4.457234 4 C px 171 -4.322368 7 C py 44 4.126236 2 N px 286 4.130548 11 C px 14 -3.793057 1 O s 72 3.728229 3 O s 488 -3.617677 18 O s 149 3.393747 6 H s 431 -3.229248 16 N px Vector 128 Occ=0.000000D+00 E= 4.132324D-01 MO Center= 8.3D-03, -7.0D-02, -2.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.882836 7 C s 286 8.696099 11 C px 199 7.181226 8 C px 104 6.517213 4 C pz 431 -4.901593 16 N px 130 -4.733805 5 C s 102 -4.586466 4 C px 537 -4.538180 22 H s 401 -4.079109 15 O s 43 3.672009 2 N s Vector 129 Occ=0.000000D+00 E= 4.172324D-01 MO Center= 1.8D-01, 4.7D-01, 3.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 11.792912 5 C px 286 11.477969 11 C px 102 -9.907603 4 C px 199 -9.288386 8 C px 169 8.969554 7 C s 257 -8.600278 10 C px 228 7.836401 9 C px 44 6.745063 2 N px 316 6.740778 12 N py 72 6.090495 3 O s Vector 130 Occ=0.000000D+00 E= 4.208522D-01 MO Center= -4.9D-01, -9.5D-02, -7.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.338974 7 C s 130 -11.354053 5 C s 430 7.195859 16 N s 172 6.246643 7 C pz 259 -5.276228 10 C pz 101 -4.933384 4 C s 43 4.785737 2 N s 198 -4.765344 8 C s 256 -4.589716 10 C s 131 4.525914 5 C px Vector 131 Occ=0.000000D+00 E= 4.318763D-01 MO Center= -2.5D-01, 1.1D+00, 2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 12.395714 8 C px 228 -10.436010 9 C px 133 9.592519 5 C pz 201 -9.288675 8 C pz 257 9.224004 10 C px 102 7.533613 4 C px 286 -6.900384 11 C px 431 -6.580051 16 N px 230 5.706965 9 C pz 131 -5.154473 5 C px Vector 132 Occ=0.000000D+00 E= 4.335802D-01 MO Center= -2.6D-01, 2.7D-01, -2.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.092980 7 C s 316 -7.034325 12 N py 130 -5.758647 5 C s 433 5.621033 16 N pz 43 5.503474 2 N s 102 5.104260 4 C px 229 -4.801617 9 C py 258 4.824531 10 C py 517 -4.353516 20 H s 133 4.266014 5 C pz Vector 133 Occ=0.000000D+00 E= 4.355255D-01 MO Center= 8.3D-01, 8.7D-02, 3.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 9.177595 12 N py 200 -8.082185 8 C py 430 7.790644 16 N s 169 6.935273 7 C s 44 -6.870204 2 N px 132 6.850072 5 C py 258 -6.031286 10 C py 343 -5.398778 13 O s 229 5.119419 9 C py 102 5.050246 4 C px Vector 134 Occ=0.000000D+00 E= 4.370792D-01 MO Center= -4.5D-01, -2.3D-01, -1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 13.824171 8 C py 132 -11.388716 5 C py 432 -9.823111 16 N py 103 8.759425 4 C py 104 8.387248 4 C pz 130 -5.803227 5 C s 169 5.755820 7 C s 102 5.141577 4 C px 45 -5.007724 2 N py 288 -5.018901 11 C pz Vector 135 Occ=0.000000D+00 E= 4.400837D-01 MO Center= 3.8D-01, -2.5D-01, -1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.844509 7 C s 102 11.731082 4 C px 199 11.129291 8 C px 130 -10.140337 5 C s 259 9.734095 10 C pz 201 9.186233 8 C pz 230 -9.186465 9 C pz 257 8.737164 10 C px 44 -8.458797 2 N px 430 7.620437 16 N s Vector 136 Occ=0.000000D+00 E= 4.424990D-01 MO Center= -5.2D-01, 9.5D-01, 1.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 8.739073 23 H s 257 8.629738 10 C px 229 8.110660 9 C py 286 -7.987057 11 C px 401 -6.819386 15 O s 199 6.495303 8 C px 102 6.309728 4 C px 228 -6.017497 9 C px 200 -5.494031 8 C py 131 -4.898604 5 C px Vector 137 Occ=0.000000D+00 E= 4.473309D-01 MO Center= 2.1D-01, -3.2D-01, 2.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.453572 10 C px 287 -7.662539 11 C py 103 7.451922 4 C py 315 -5.740729 12 N px 104 4.953785 4 C pz 169 -4.958775 7 C s 228 -4.918573 9 C px 401 4.627310 15 O s 200 -4.542397 8 C py 314 4.552370 12 N s Vector 138 Occ=0.000000D+00 E= 4.495760D-01 MO Center= 5.3D-01, -1.3D-01, 1.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.094473 7 C s 130 -10.836429 5 C s 103 -9.146873 4 C py 286 9.008915 11 C px 133 8.833353 5 C pz 287 8.432341 11 C py 132 8.332020 5 C py 316 7.908240 12 N py 43 7.383611 2 N s 314 -7.115361 12 N s Vector 139 Occ=0.000000D+00 E= 4.590143D-01 MO Center= -9.5D-03, -6.2D-01, 8.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -10.741357 7 C s 132 10.666493 5 C py 229 8.862018 9 C py 287 8.516287 11 C py 45 7.930219 2 N py 258 -7.790580 10 C py 103 -7.608061 4 C py 257 6.796798 10 C px 14 6.724864 1 O s 315 -6.172312 12 N px Vector 140 Occ=0.000000D+00 E= 4.605185D-01 MO Center= 2.2D-01, -5.7D-01, 2.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 258 7.253365 10 C py 316 -6.499583 12 N py 169 -5.809059 7 C s 45 5.607357 2 N py 401 -5.444283 15 O s 228 5.017461 9 C px 132 4.793848 5 C py 431 4.713083 16 N px 343 4.402854 13 O s 97 -4.097310 4 C s Vector 141 Occ=0.000000D+00 E= 4.643754D-01 MO Center= -7.5D-02, -1.0D-01, 1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 13.870297 5 C py 286 -7.649884 11 C px 44 -7.239278 2 N px 316 -7.261734 12 N py 200 -6.394067 8 C py 104 6.191543 4 C pz 430 -6.097417 16 N s 343 5.801516 13 O s 102 5.666356 4 C px 46 -5.618594 2 N pz Vector 142 Occ=0.000000D+00 E= 4.734092D-01 MO Center= 4.8D-01, 1.4D-03, 2.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 10.166199 15 O s 257 -9.529914 10 C px 169 8.962055 7 C s 546 -8.154051 23 H s 44 8.078607 2 N px 228 7.740906 9 C px 315 7.572143 12 N px 97 -6.438166 4 C s 102 -6.148802 4 C px 286 5.852502 11 C px Vector 143 Occ=0.000000D+00 E= 4.765900D-01 MO Center= -6.7D-02, -5.0D-01, -2.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.353205 7 C s 43 10.546923 2 N s 130 -9.946033 5 C s 430 9.568545 16 N s 133 7.547849 5 C pz 14 -6.820982 1 O s 252 -6.699881 10 C s 228 6.367477 9 C px 45 -6.041403 2 N py 287 5.582046 11 C py Vector 144 Occ=0.000000D+00 E= 4.858857D-01 MO Center= -9.0D-02, 1.1D+00, 1.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 10.406910 8 C px 200 -9.755350 8 C py 194 8.887471 8 C s 432 8.827173 16 N py 430 8.641014 16 N s 169 7.506313 7 C s 431 -7.289116 16 N px 228 -6.219176 9 C px 133 5.445662 5 C pz 546 -5.469219 23 H s Vector 145 Occ=0.000000D+00 E= 4.964238D-01 MO Center= 5.7D-01, 1.0D-01, 1.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 12.135132 11 C px 102 -10.043964 4 C px 257 -8.999355 10 C px 200 -8.362315 8 C py 229 8.157263 9 C py 258 -8.110203 10 C py 316 7.938765 12 N py 132 7.824702 5 C py 287 6.895800 11 C py 44 6.802313 2 N px Vector 146 Occ=0.000000D+00 E= 5.014929D-01 MO Center= 2.5D-01, 1.2D-01, 1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.718152 7 C s 314 13.957951 12 N s 130 -11.059271 5 C s 43 9.921539 2 N s 133 7.902670 5 C pz 228 7.843540 9 C px 372 -7.796686 14 O s 257 -6.836142 10 C px 343 -5.944720 13 O s 102 5.556687 4 C px Vector 147 Occ=0.000000D+00 E= 5.059001D-01 MO Center= 1.7D-01, -7.7D-01, -1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 24.985902 2 N s 314 14.033268 12 N s 257 -12.412746 10 C px 132 9.333323 5 C py 72 -8.760829 3 O s 229 8.483681 9 C py 287 8.292106 11 C py 315 7.983689 12 N px 343 -7.727216 13 O s 258 -7.197052 10 C py Vector 148 Occ=0.000000D+00 E= 5.155291D-01 MO Center= 3.9D-01, 2.8D-02, 4.4D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 24.014121 12 N s 169 20.668940 7 C s 43 -13.626468 2 N s 430 -13.556198 16 N s 133 11.025057 5 C pz 257 -11.026764 10 C px 130 -9.704830 5 C s 200 9.637667 8 C py 372 -8.891275 14 O s 459 7.893527 17 O s Vector 149 Occ=0.000000D+00 E= 5.303569D-01 MO Center= -1.1D+00, 1.5D-01, -1.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.078511 7 C s 430 16.790624 16 N s 199 14.763124 8 C px 200 -14.214754 8 C py 257 11.235243 10 C px 133 9.793790 5 C pz 431 -9.529372 16 N px 432 9.114521 16 N py 287 -8.761793 11 C py 228 -7.854601 9 C px Vector 150 Occ=0.000000D+00 E= 5.332692D-01 MO Center= 5.5D-01, -8.3D-01, 2.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.610055 2 N s 72 -8.398403 3 O s 131 5.683892 5 C px 316 5.651234 12 N py 343 -5.236909 13 O s 314 5.167868 12 N s 287 -4.482189 11 C py 286 4.434257 11 C px 223 4.152291 9 C s 44 -4.020100 2 N px Vector 151 Occ=0.000000D+00 E= 5.386135D-01 MO Center= -3.3D-01, 8.4D-01, 1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.702220 2 N s 430 -14.644905 16 N s 132 8.902974 5 C py 488 7.734828 18 O s 14 -7.529253 1 O s 459 6.360139 17 O s 169 5.914938 7 C s 126 -5.757143 5 C s 97 3.933096 4 C s 402 3.863337 15 O px Vector 152 Occ=0.000000D+00 E= 5.494235D-01 MO Center= -9.5D-02, -1.6D-01, -2.0D-04, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 24.009226 2 N s 314 -18.008723 12 N s 430 -17.349617 16 N s 169 16.823283 7 C s 257 13.394807 10 C px 103 12.749899 4 C py 372 12.419704 14 O s 102 11.900788 4 C px 401 10.913340 15 O s 14 -10.398369 1 O s Vector 153 Occ=0.000000D+00 E= 5.642745D-01 MO Center= 7.6D-01, 2.6D-01, 3.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 21.961525 12 N s 169 -15.296921 7 C s 430 -14.267584 16 N s 257 -13.116669 10 C px 343 -12.256941 13 O s 126 12.048833 5 C s 199 -9.254937 8 C px 133 -8.256462 5 C pz 102 -7.890358 4 C px 252 -7.255273 10 C s Vector 154 Occ=0.000000D+00 E= 5.708774D-01 MO Center= -6.6D-01, 4.1D-01, -6.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 22.333464 16 N s 488 -17.440173 18 O s 314 13.620748 12 N s 43 -11.348696 2 N s 169 -10.931596 7 C s 200 -10.730771 8 C py 281 -10.011435 11 C s 229 8.794277 9 C py 258 -7.875827 10 C py 103 -7.542366 4 C py Vector 155 Occ=0.000000D+00 E= 5.783638D-01 MO Center= -5.9D-01, -9.4D-01, -7.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 32.972982 2 N s 72 -17.204254 3 O s 103 14.814129 4 C py 102 11.792090 4 C px 44 -8.874002 2 N px 281 -8.806391 11 C s 130 -6.459828 5 C s 287 -6.446673 11 C py 488 5.784539 18 O s 256 -5.662009 10 C s Vector 156 Occ=0.000000D+00 E= 5.825403D-01 MO Center= -8.8D-02, 4.2D-01, -2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 26.460692 16 N s 199 14.521853 8 C px 200 -13.429880 8 C py 169 12.145326 7 C s 488 -11.421810 18 O s 257 9.464346 10 C px 130 -8.127521 5 C s 223 -7.938616 9 C s 431 -7.691686 16 N px 281 6.131372 11 C s Vector 157 Occ=0.000000D+00 E= 5.911345D-01 MO Center= 3.5D-01, -1.7D-01, -1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 26.069279 16 N s 459 -12.908545 17 O s 372 -12.338532 14 O s 169 11.649145 7 C s 14 -11.079805 1 O s 200 -10.173918 8 C py 72 10.119200 3 O s 316 -9.904058 12 N py 343 9.912706 13 O s 199 8.861356 8 C px Vector 158 Occ=0.000000D+00 E= 5.989840D-01 MO Center= -6.7D-01, 1.3D-01, -6.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.256849 7 C s 459 -20.725870 17 O s 133 15.208782 5 C pz 430 12.138589 16 N s 431 12.164457 16 N px 14 -11.836689 1 O s 488 10.662079 18 O s 432 10.443163 16 N py 257 -10.092026 10 C px 228 9.190496 9 C px Vector 159 Occ=0.000000D+00 E= 6.027934D-01 MO Center= -5.9D-01, -3.0D-01, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.108416 18 O s 72 9.394521 3 O s 430 -8.128619 16 N s 314 -7.100950 12 N s 343 5.679341 13 O s 194 5.584228 8 C s 431 5.468270 16 N px 43 -5.428671 2 N s 126 5.195018 5 C s 223 5.173905 9 C s Vector 160 Occ=0.000000D+00 E= 6.067228D-01 MO Center= 1.9D-01, -1.9D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.558033 7 C s 430 18.750981 16 N s 126 14.897569 5 C s 43 13.527827 2 N s 314 -12.929426 12 N s 130 -12.783414 5 C s 343 11.041300 13 O s 257 10.611855 10 C px 199 9.428616 8 C px 133 9.143079 5 C pz Vector 161 Occ=0.000000D+00 E= 6.158601D-01 MO Center= -5.0D-01, -3.7D-01, -9.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 12.823653 2 N px 286 12.486402 11 C px 132 -12.360267 5 C py 343 -11.915214 13 O s 316 11.412577 12 N py 169 10.670622 7 C s 14 -10.593948 1 O s 72 10.540127 3 O s 430 8.595722 16 N s 102 -7.396842 4 C px Vector 162 Occ=0.000000D+00 E= 6.212351D-01 MO Center= 6.7D-01, 2.0D-01, 4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 20.136340 12 N py 459 -19.481949 17 O s 372 19.071248 14 O s 343 -16.972305 13 O s 430 14.333027 16 N s 258 -11.560415 10 C py 200 -11.120604 8 C py 132 10.797550 5 C py 103 -10.496466 4 C py 287 9.895749 11 C py Vector 163 Occ=0.000000D+00 E= 6.384011D-01 MO Center= -4.5D-01, -9.9D-01, -4.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 19.422348 1 O s 44 -17.700952 2 N px 72 -17.575956 3 O s 132 8.615640 5 C py 45 8.569710 2 N py 286 -7.942139 11 C px 430 -7.887320 16 N s 316 -7.626359 12 N py 46 -7.229977 2 N pz 223 -6.296357 9 C s Vector 164 Occ=0.000000D+00 E= 6.408103D-01 MO Center= -1.3D-01, -1.8D-01, -3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.294930 7 C s 72 -7.458630 3 O s 257 7.202236 10 C px 488 -6.895215 18 O s 430 6.496302 16 N s 43 6.307068 2 N s 199 6.001369 8 C px 126 -5.744815 5 C s 314 -5.635370 12 N s 165 5.416816 7 C s Vector 165 Occ=0.000000D+00 E= 6.455057D-01 MO Center= 2.2D-01, 3.0D-01, -5.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 16.973970 18 O s 459 -15.809803 17 O s 372 -14.407220 14 O s 431 12.504342 16 N px 316 -12.206038 12 N py 343 10.663082 13 O s 228 9.318609 9 C px 432 8.910730 16 N py 433 7.552015 16 N pz 169 -7.419124 7 C s Vector 166 Occ=0.000000D+00 E= 6.570411D-01 MO Center= 4.2D-02, -6.0D-01, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.123015 7 C s 72 -11.532985 3 O s 133 10.529580 5 C pz 43 10.454001 2 N s 102 10.264317 4 C px 44 -9.821675 2 N px 316 -9.822887 12 N py 130 -8.216985 5 C s 372 -7.893994 14 O s 343 7.656423 13 O s Vector 167 Occ=0.000000D+00 E= 6.647173D-01 MO Center= -1.0D+00, -2.0D-01, -1.3D+00, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.379488 7 C s 459 9.579509 17 O s 43 -9.096395 2 N s 430 -9.032582 16 N s 165 8.243117 7 C s 252 -7.259304 10 C s 200 6.828228 8 C py 103 -6.673970 4 C py 431 -5.944341 16 N px 194 5.599572 8 C s Vector 168 Occ=0.000000D+00 E= 6.658626D-01 MO Center= -1.0D+00, -2.3D-01, -5.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.127754 2 N s 97 -13.868038 4 C s 14 -10.763179 1 O s 488 -9.773846 18 O s 431 -8.399553 16 N px 459 8.251886 17 O s 44 7.432684 2 N px 132 -7.402793 5 C py 103 6.474248 4 C py 194 6.202740 8 C s Vector 169 Occ=0.000000D+00 E= 6.751536D-01 MO Center= -7.2D-01, 3.6D-01, -1.5D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.364339 7 C s 165 10.298510 7 C s 223 -8.742616 9 C s 133 8.020821 5 C pz 194 7.273430 8 C s 459 6.781188 17 O s 431 -6.441861 16 N px 130 -6.217507 5 C s 488 -5.903172 18 O s 14 5.149327 1 O s Vector 170 Occ=0.000000D+00 E= 6.771171D-01 MO Center= -6.1D-01, -2.2D-01, -1.1D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.569516 7 C s 133 8.345511 5 C pz 130 -7.970625 5 C s 430 7.235029 16 N s 199 5.773221 8 C px 165 5.440980 7 C s 44 -4.880889 2 N px 72 -4.737052 3 O s 102 4.676594 4 C px 459 -4.569277 17 O s Vector 171 Occ=0.000000D+00 E= 6.869246D-01 MO Center= 4.5D-01, 4.8D-01, -1.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 8.883626 10 C s 194 -7.974798 8 C s 430 6.835872 16 N s 314 -6.146309 12 N s 131 -4.262911 5 C px 126 3.987456 5 C s 315 3.905400 12 N px 431 3.797377 16 N px 432 -3.210130 16 N py 281 3.181410 11 C s Vector 172 Occ=0.000000D+00 E= 6.904154D-01 MO Center= -4.0D-01, 2.1D-01, -5.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 14.158486 16 N s 316 12.012776 12 N py 286 10.634957 11 C px 488 -10.213780 18 O s 44 10.156284 2 N px 343 -10.114683 13 O s 72 9.740607 3 O s 14 -8.205912 1 O s 199 8.176678 8 C px 169 7.596341 7 C s Vector 173 Occ=0.000000D+00 E= 6.944511D-01 MO Center= -4.1D-01, 7.4D-01, -5.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.142093 7 C s 130 -10.232419 5 C s 430 9.241209 16 N s 102 9.003213 4 C px 199 8.982911 8 C px 72 -8.877792 3 O s 431 -8.721980 16 N px 488 -8.390086 18 O s 44 -8.146863 2 N px 314 8.062593 12 N s Vector 174 Occ=0.000000D+00 E= 7.077198D-01 MO Center= 1.4D-02, 3.7D-01, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.282150 12 N s 126 6.817846 5 C s 252 -5.935196 10 C s 432 5.176478 16 N py 343 -4.997335 13 O s 194 4.935094 8 C s 43 -4.747819 2 N s 229 4.577607 9 C py 165 -4.324139 7 C s 459 -3.735568 17 O s Vector 175 Occ=0.000000D+00 E= 7.187618D-01 MO Center= -1.3D-01, 1.3D-01, -1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -9.887877 12 N s 257 9.202894 10 C px 252 8.999388 10 C s 194 8.239053 8 C s 132 7.441415 5 C py 199 7.022226 8 C px 126 -6.505699 5 C s 228 -6.441065 9 C px 372 6.394044 14 O s 223 -6.284711 9 C s Vector 176 Occ=0.000000D+00 E= 7.287894D-01 MO Center= -2.3D-01, -1.3D-01, -6.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.100580 7 C s 126 -14.294446 5 C s 130 -12.283766 5 C s 165 12.161891 7 C s 133 8.884916 5 C pz 97 8.529822 4 C s 102 7.881261 4 C px 316 -6.237870 12 N py 172 5.928075 7 C pz 148 5.283195 6 H s Vector 177 Occ=0.000000D+00 E= 7.317444D-01 MO Center= 2.2D-01, 1.9D-01, 1.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.885752 12 N s 546 7.435629 23 H s 252 -7.342842 10 C s 459 -4.427025 17 O s 372 -4.364756 14 O s 401 -4.365650 15 O s 126 4.094250 5 C s 343 -4.033607 13 O s 44 -3.858715 2 N px 257 -3.705873 10 C px Vector 178 Occ=0.000000D+00 E= 7.395217D-01 MO Center= -2.8D-01, -1.1D-01, -6.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.425442 7 C s 130 -11.288572 5 C s 43 9.711077 2 N s 133 9.154830 5 C pz 165 7.160347 7 C s 430 7.096666 16 N s 172 6.363099 7 C pz 198 -6.189624 8 C s 459 -5.728301 17 O s 223 -5.461324 9 C s Vector 179 Occ=0.000000D+00 E= 7.481290D-01 MO Center= -1.8D-01, 1.6D-01, 2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.508699 5 C s 252 11.647413 10 C s 281 -9.039736 11 C s 131 -8.649566 5 C px 546 -7.589817 23 H s 314 -6.909213 12 N s 287 6.058644 11 C py 194 -5.944553 8 C s 343 5.630256 13 O s 430 5.442175 16 N s Vector 180 Occ=0.000000D+00 E= 7.589036D-01 MO Center= -5.9D-02, 8.0D-01, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 12.700906 23 H s 401 -10.117997 15 O s 200 9.967633 8 C py 223 8.513406 9 C s 169 6.142082 7 C s 316 -5.754638 12 N py 194 5.244193 8 C s 130 -5.014451 5 C s 132 -5.000471 5 C py 372 -5.021442 14 O s Vector 181 Occ=0.000000D+00 E= 7.698302D-01 MO Center= -1.1D+00, -1.2D-01, -1.7D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.268117 7 C s 165 10.846112 7 C s 130 -9.173079 5 C s 131 8.259555 5 C px 286 6.776025 11 C px 516 -5.571312 20 H s 257 -5.247094 10 C px 506 -5.248100 19 H s 172 4.692686 7 C pz 526 -4.609881 21 H s Vector 182 Occ=0.000000D+00 E= 7.800831D-01 MO Center= 4.0D-02, -7.4D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.604060 7 C s 130 -13.523720 5 C s 43 12.332740 2 N s 430 9.891423 16 N s 133 9.553634 5 C pz 287 -8.368955 11 C py 546 -7.541914 23 H s 102 6.972857 4 C px 536 -6.840885 22 H s 199 6.442041 8 C px Vector 183 Occ=0.000000D+00 E= 8.010238D-01 MO Center= 6.0D-02, -3.3D-01, 3.7D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.149783 9 C s 169 8.682094 7 C s 401 -6.576347 15 O s 131 -6.400260 5 C px 281 5.580508 11 C s 252 -4.997406 10 C s 133 4.507995 5 C pz 43 4.281007 2 N s 165 4.142313 7 C s 126 3.999687 5 C s Vector 184 Occ=0.000000D+00 E= 8.076879D-01 MO Center= 2.5D-01, -2.1D-01, 4.6D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.277122 7 C s 130 -15.808007 5 C s 43 13.398314 2 N s 102 11.008239 4 C px 133 10.782185 5 C pz 199 8.280717 8 C px 72 -6.992633 3 O s 281 -6.295620 11 C s 198 -6.073365 8 C s 430 5.693797 16 N s Vector 185 Occ=0.000000D+00 E= 8.110302D-01 MO Center= -1.2D-01, -4.6D-01, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.901003 4 C s 43 -13.461289 2 N s 430 13.405105 16 N s 252 -11.392537 10 C s 314 9.763458 12 N s 223 9.289760 9 C s 194 -8.985331 8 C s 401 -6.889703 15 O s 546 6.633702 23 H s 488 -6.588688 18 O s Vector 186 Occ=0.000000D+00 E= 8.272188D-01 MO Center= -2.4D-01, 7.7D-03, -1.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.445428 16 N s 169 12.953078 7 C s 165 10.357884 7 C s 194 -10.026737 8 C s 130 -8.170612 5 C s 199 6.870808 8 C px 102 5.854653 4 C px 223 5.253031 9 C s 133 4.700886 5 C pz 129 4.556838 5 C pz Vector 187 Occ=0.000000D+00 E= 8.373199D-01 MO Center= 4.4D-01, 2.9D-01, 4.4D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.249943 9 C s 310 -7.488408 12 N s 195 -6.604215 8 C px 430 -6.479947 16 N s 97 -6.001224 4 C s 194 -5.774282 8 C s 224 -5.336454 9 C px 229 5.136435 9 C py 169 -4.934418 7 C s 165 4.607403 7 C s Vector 188 Occ=0.000000D+00 E= 8.478549D-01 MO Center= 2.4D-01, -6.5D-01, 9.1D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 17.459025 10 C s 43 -12.417660 2 N s 130 11.797268 5 C s 169 -11.293936 7 C s 314 -9.206295 12 N s 223 -7.452077 9 C s 281 -6.991055 11 C s 97 6.897033 4 C s 165 -6.537854 7 C s 133 -5.898503 5 C pz Vector 189 Occ=0.000000D+00 E= 8.493015D-01 MO Center= 4.7D-01, 3.0D-01, 2.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 9.321855 7 C s 169 7.088038 7 C s 314 -6.924120 12 N s 430 6.482173 16 N s 546 5.941989 23 H s 194 -5.124608 8 C s 199 5.079993 8 C px 401 -4.841109 15 O s 126 -4.766866 5 C s 130 -4.746564 5 C s Vector 190 Occ=0.000000D+00 E= 8.685409D-01 MO Center= 6.5D-01, -2.4D-01, 1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.187149 9 C s 194 -9.183471 8 C s 97 6.892459 4 C s 39 -6.402247 2 N s 310 6.134270 12 N s 430 5.647139 16 N s 488 -4.978490 18 O s 281 -4.624774 11 C s 195 -3.444770 8 C px 224 -3.416290 9 C px Vector 191 Occ=0.000000D+00 E= 8.705490D-01 MO Center= 5.5D-02, 7.1D-01, 1.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 8.227242 23 H s 401 -6.207183 15 O s 194 -6.051285 8 C s 165 5.426258 7 C s 430 5.293320 16 N s 314 4.666017 12 N s 169 4.344384 7 C s 223 -4.107888 9 C s 254 3.688705 10 C py 281 3.693847 11 C s Vector 192 Occ=0.000000D+00 E= 8.836946D-01 MO Center= -4.5D-01, -3.0D-01, -3.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.952635 4 C s 126 -11.853273 5 C s 169 10.994141 7 C s 165 10.709098 7 C s 223 -10.018293 9 C s 194 8.169600 8 C s 133 6.905824 5 C pz 43 -5.251328 2 N s 282 4.479099 11 C px 281 -4.191308 11 C s Vector 193 Occ=0.000000D+00 E= 8.862572D-01 MO Center= -6.6D-01, 2.7D-01, -4.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -8.883703 16 N s 165 8.806164 7 C s 43 7.731176 2 N s 252 6.618930 10 C s 130 -6.208904 5 C s 97 -5.356895 4 C s 430 5.048425 16 N s 126 -4.959591 5 C s 223 -4.273017 9 C s 199 4.085723 8 C px Vector 194 Occ=0.000000D+00 E= 8.928630D-01 MO Center= -2.7D-03, -2.7D-01, 1.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 7.889871 23 H s 98 -7.090815 4 C px 281 6.967597 11 C s 128 6.337248 5 C py 195 6.225454 8 C px 430 6.018695 16 N s 401 -5.926608 15 O s 39 -5.483246 2 N s 223 -5.274028 9 C s 282 -5.062087 11 C px Vector 195 Occ=0.000000D+00 E= 9.066091D-01 MO Center= -3.5D-01, 1.6D-01, -1.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.582812 11 C s 97 -8.958860 4 C s 254 4.979659 10 C py 165 -4.790721 7 C s 426 -4.110700 16 N s 45 4.002493 2 N py 225 3.914863 9 C py 132 3.556683 5 C py 196 -3.572360 8 C py 224 -3.456571 9 C px Vector 196 Occ=0.000000D+00 E= 9.119255D-01 MO Center= 2.9D-01, 3.8D-01, 2.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.546443 11 C s 224 -6.397348 9 C px 257 6.322725 10 C px 254 5.995153 10 C py 252 -5.313684 10 C s 546 5.102745 23 H s 199 4.996322 8 C px 228 -4.783350 9 C px 283 4.402802 11 C py 195 -4.335718 8 C px Vector 197 Occ=0.000000D+00 E= 9.206650D-01 MO Center= 1.1D-01, -1.8D-01, -3.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 22.908210 11 C s 252 -14.187944 10 C s 97 -11.330959 4 C s 98 -8.672720 4 C px 401 6.897292 15 O s 546 -6.842255 23 H s 430 -6.405861 16 N s 43 -6.211060 2 N s 102 -4.948369 4 C px 169 -4.821875 7 C s Vector 198 Occ=0.000000D+00 E= 9.328759D-01 MO Center= -5.0D-01, 5.5D-01, -4.9D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.642198 7 C s 194 -10.485018 8 C s 169 -9.606584 7 C s 223 8.760474 9 C s 401 -6.460318 15 O s 546 5.745152 23 H s 459 -5.190250 17 O s 130 4.630026 5 C s 129 4.376091 5 C pz 97 -4.265552 4 C s Vector 199 Occ=0.000000D+00 E= 9.591606D-01 MO Center= 3.9D-02, -2.1D-01, 2.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.653029 16 N s 39 5.549540 2 N s 401 -5.324387 15 O s 225 5.020823 9 C py 430 4.708497 16 N s 252 4.401249 10 C s 43 4.304851 2 N s 196 -3.834722 8 C py 194 -3.538978 8 C s 253 -3.520335 10 C px Vector 200 Occ=0.000000D+00 E= 9.672645D-01 MO Center= -1.2D-01, -4.3D-01, -3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.821090 7 C s 133 9.186253 5 C pz 39 7.159418 2 N s 130 -6.124981 5 C s 310 5.099326 12 N s 281 -5.037155 11 C s 401 -4.915750 15 O s 199 4.796126 8 C px 43 4.593883 2 N s 99 4.555476 4 C py Vector 201 Occ=0.000000D+00 E= 9.848400D-01 MO Center= 1.1D+00, -6.6D-02, 3.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.605227 7 C s 133 3.717843 5 C pz 259 3.378968 10 C pz 223 -3.358634 9 C s 316 -2.977640 12 N py 317 -2.932679 12 N pz 102 2.822433 4 C px 103 2.602549 4 C py 426 2.473224 16 N s 281 -2.410937 11 C s Vector 202 Occ=0.000000D+00 E= 9.908346D-01 MO Center= -1.0D+00, -5.6D-02, -6.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 -3.918732 8 C py 132 3.664641 5 C py 104 -2.831790 4 C pz 201 2.822595 8 C pz 401 2.649334 15 O s 252 -2.628294 10 C s 432 2.392999 16 N py 196 2.374439 8 C py 103 -2.250853 4 C py 310 2.174382 12 N s Vector 203 Occ=0.000000D+00 E= 9.993902D-01 MO Center= -7.2D-01, -7.5D-02, -5.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.713095 10 C s 310 -4.496998 12 N s 201 3.999796 8 C pz 254 4.005956 10 C py 104 -3.877911 4 C pz 223 -3.751819 9 C s 257 3.602833 10 C px 102 3.307177 4 C px 44 -3.006435 2 N px 200 -3.005591 8 C py Vector 204 Occ=0.000000D+00 E= 1.014889D+00 MO Center= -2.7D-01, 4.6D-02, -5.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.042407 10 C s 225 5.753054 9 C py 401 -5.719321 15 O s 97 5.636316 4 C s 281 -5.011929 11 C s 430 4.946133 16 N s 310 -4.881386 12 N s 39 -4.047529 2 N s 196 -4.023271 8 C py 223 3.362742 9 C s Vector 205 Occ=0.000000D+00 E= 1.023377D+00 MO Center= -1.0D-02, -3.7D-01, -2.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.165518 8 C s 426 -6.641754 16 N s 43 6.207787 2 N s 314 -6.070421 12 N s 310 -5.440156 12 N s 126 -5.237996 5 C s 281 4.587948 11 C s 98 -4.343461 4 C px 132 4.231956 5 C py 253 4.238498 10 C px Vector 206 Occ=0.000000D+00 E= 1.033855D+00 MO Center= 5.6D-01, 1.1D-01, 2.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.107930 9 C s 126 -7.625445 5 C s 252 -7.639841 10 C s 254 -7.462910 10 C py 224 4.233577 9 C px 282 -3.864897 11 C px 431 3.736938 16 N px 401 -3.327558 15 O s 228 3.297733 9 C px 103 -3.175972 4 C py Vector 207 Occ=0.000000D+00 E= 1.048546D+00 MO Center= 1.5D+00, 1.4D-01, 4.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.510832 5 C s 310 -8.283595 12 N s 314 7.711978 12 N s 254 -5.623847 10 C py 165 -4.937982 7 C s 311 4.707760 12 N px 196 4.654781 8 C py 225 -4.671303 9 C py 253 4.604605 10 C px 252 4.284665 10 C s Vector 208 Occ=0.000000D+00 E= 1.050005D+00 MO Center= -1.0D+00, -7.5D-01, -6.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.171052 2 N s 126 8.929810 5 C s 39 -6.820127 2 N s 430 -5.659323 16 N s 99 -4.987983 4 C py 223 -4.870211 9 C s 97 4.527050 4 C s 14 -4.263002 1 O s 195 3.805530 8 C px 41 -3.669966 2 N py Vector 209 Occ=0.000000D+00 E= 1.058251D+00 MO Center= -1.7D-01, 4.3D-01, 3.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.644463 5 C s 252 -11.858926 10 C s 430 10.513823 16 N s 194 -8.004933 8 C s 225 -5.732107 9 C py 97 -5.474657 4 C s 459 -5.280007 17 O s 99 -4.799587 4 C py 228 4.734547 9 C px 223 4.598381 9 C s Vector 210 Occ=0.000000D+00 E= 1.069882D+00 MO Center= 1.2D-01, -2.8D-02, -1.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.446075 5 C s 281 -7.348680 11 C s 169 -7.096977 7 C s 165 -5.590497 7 C s 130 5.016999 5 C s 224 4.929977 9 C px 97 -4.592183 4 C s 254 -4.585124 10 C py 43 -4.530622 2 N s 133 -4.382333 5 C pz Vector 211 Occ=0.000000D+00 E= 1.082657D+00 MO Center= 8.2D-02, 1.8D-01, -2.9D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.324530 8 C s 426 -7.415515 16 N s 165 6.085483 7 C s 223 -5.532088 9 C s 126 -4.857590 5 C s 169 4.879163 7 C s 253 -4.754199 10 C px 196 4.414100 8 C py 310 4.184634 12 N s 431 -3.954227 16 N px Vector 212 Occ=0.000000D+00 E= 1.106879D+00 MO Center= 3.0D-01, 1.1D+00, 1.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.187966 5 C s 194 11.506570 8 C s 224 11.186624 9 C px 426 -8.463239 16 N s 169 -8.243110 7 C s 196 7.421046 8 C py 252 -6.971781 10 C s 254 -5.875132 10 C py 165 -5.790398 7 C s 430 -5.103756 16 N s Vector 213 Occ=0.000000D+00 E= 1.117582D+00 MO Center= 1.7D-01, -6.9D-02, 1.5D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.628294 11 C s 97 -6.387063 4 C s 252 -6.130583 10 C s 253 5.399197 10 C px 310 -5.418068 12 N s 43 5.361416 2 N s 430 -4.968291 16 N s 223 4.917994 9 C s 99 4.411819 4 C py 39 4.342701 2 N s Vector 214 Occ=0.000000D+00 E= 1.124076D+00 MO Center= 1.5D-01, 5.6D-02, 4.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.727041 5 C s 169 -8.223010 7 C s 194 -7.557727 8 C s 43 -7.219958 2 N s 99 -5.974333 4 C py 130 5.051813 5 C s 254 4.956835 10 C py 283 4.708749 11 C py 224 -4.076813 9 C px 281 3.632327 11 C s Vector 215 Occ=0.000000D+00 E= 1.144946D+00 MO Center= -4.4D-01, -4.3D-01, -3.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.127335 9 C s 252 -10.221602 10 C s 126 -9.858688 5 C s 97 -8.831025 4 C s 281 8.636654 11 C s 253 8.571731 10 C px 430 6.904307 16 N s 43 -5.607357 2 N s 132 -5.317578 5 C py 39 5.168600 2 N s Vector 216 Occ=0.000000D+00 E= 1.154432D+00 MO Center= 4.4D-01, -1.7D-01, 5.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.184858 8 C s 126 -9.910295 5 C s 97 9.607310 4 C s 281 -8.619823 11 C s 223 -6.504108 9 C s 253 -5.448139 10 C px 43 5.414327 2 N s 282 4.453925 11 C px 196 -3.947683 8 C py 169 3.925517 7 C s Vector 217 Occ=0.000000D+00 E= 1.160374D+00 MO Center= -4.3D-01, -4.6D-01, -4.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.686019 5 C s 252 -8.377822 10 C s 310 8.361826 12 N s 196 5.794344 8 C py 39 -5.343237 2 N s 43 5.333125 2 N s 131 -4.386377 5 C px 253 -4.087246 10 C px 99 -3.729311 4 C py 132 3.189184 5 C py Vector 218 Occ=0.000000D+00 E= 1.173336D+00 MO Center= -1.9D-01, 1.9D-02, -2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.675778 5 C s 426 -5.633873 16 N s 194 -5.501209 8 C s 169 5.323366 7 C s 224 -4.748997 9 C px 310 -4.660717 12 N s 195 -4.209409 8 C px 223 3.203403 9 C s 132 -3.077392 5 C py 200 2.933461 8 C py Vector 219 Occ=0.000000D+00 E= 1.174945D+00 MO Center= 1.4D+00, -2.1D-01, 4.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 8.275080 10 C s 430 -5.101992 16 N s 343 -4.690264 13 O s 311 3.493476 12 N px 314 3.192297 12 N s 372 -3.125923 14 O s 281 -2.812119 11 C s 488 2.532176 18 O s 286 2.435075 11 C px 401 2.365812 15 O s Vector 220 Occ=0.000000D+00 E= 1.185739D+00 MO Center= -4.3D-01, 1.1D-02, -4.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.246635 9 C s 281 11.536204 11 C s 252 -11.358175 10 C s 97 -9.464748 4 C s 165 9.403754 7 C s 126 8.930648 5 C s 253 7.963148 10 C px 225 -7.026820 9 C py 194 -6.516309 8 C s 169 6.194840 7 C s Vector 221 Occ=0.000000D+00 E= 1.187717D+00 MO Center= -5.0D-01, -5.0D-01, -3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -8.254626 16 N s 126 8.046659 5 C s 127 5.635710 5 C px 39 -5.597997 2 N s 195 -5.369434 8 C px 196 5.217524 8 C py 252 -5.035166 10 C s 401 4.539209 15 O s 225 -3.708863 9 C py 14 3.641277 1 O s Vector 222 Occ=0.000000D+00 E= 1.192176D+00 MO Center= -5.2D-01, 1.4D+00, 8.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.976092 5 C s 97 -8.444108 4 C s 459 6.521687 17 O s 426 -5.965444 16 N s 281 5.379060 11 C s 99 -4.566296 4 C py 401 -4.465724 15 O s 430 -4.103542 16 N s 252 -3.759670 10 C s 127 3.393337 5 C px Vector 223 Occ=0.000000D+00 E= 1.199499D+00 MO Center= 2.0D-02, -1.5D+00, -8.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.926609 7 C s 165 4.858901 7 C s 194 -3.929761 8 C s 430 -3.630161 16 N s 126 -3.534253 5 C s 281 3.291517 11 C s 43 3.262785 2 N s 343 3.229563 13 O s 310 -3.124816 12 N s 223 3.098558 9 C s Vector 224 Occ=0.000000D+00 E= 1.206525D+00 MO Center= -9.4D-02, 4.5D-02, -8.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.093800 11 C s 252 -7.453914 10 C s 223 7.047492 9 C s 194 -5.535121 8 C s 253 5.521696 10 C px 283 3.954325 11 C py 126 3.638238 5 C s 225 -3.446734 9 C py 39 -3.364063 2 N s 43 -3.306947 2 N s Vector 225 Occ=0.000000D+00 E= 1.209647D+00 MO Center= 4.9D-01, -1.3D+00, -4.3D-04, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.648128 5 C s 97 -5.462320 4 C s 165 -4.255230 7 C s 223 -3.746836 9 C s 169 -3.550348 7 C s 43 -3.520186 2 N s 194 3.484892 8 C s 228 -2.527528 9 C px 257 2.516103 10 C px 286 -2.420871 11 C px Vector 226 Occ=0.000000D+00 E= 1.213887D+00 MO Center= 1.0D-01, 1.3D-01, 5.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.268863 7 C s 39 -6.232352 2 N s 426 6.081120 16 N s 99 -5.135191 4 C py 132 5.072896 5 C py 165 4.831052 7 C s 223 4.463024 9 C s 281 4.336615 11 C s 130 -4.298177 5 C s 133 4.151585 5 C pz Vector 227 Occ=0.000000D+00 E= 1.227145D+00 MO Center= -6.9D-01, -6.7D-01, -4.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.356543 2 N s 72 -7.959590 3 O s 39 7.015088 2 N s 165 -6.447051 7 C s 194 -5.860728 8 C s 103 5.744597 4 C py 281 5.503818 11 C s 287 -5.087065 11 C py 223 4.411060 9 C s 132 -4.203671 5 C py Vector 228 Occ=0.000000D+00 E= 1.228896D+00 MO Center= 7.8D-01, 1.0D+00, 3.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.390766 9 C s 252 -6.352964 10 C s 310 -4.877833 12 N s 126 4.756775 5 C s 194 -4.766819 8 C s 253 4.689320 10 C px 314 -4.235114 12 N s 97 -4.175045 4 C s 225 -3.914035 9 C py 430 -3.742141 16 N s Vector 229 Occ=0.000000D+00 E= 1.231867D+00 MO Center= 8.8D-01, 3.9D-01, 2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.400872 7 C s 372 -4.822040 14 O s 169 4.620527 7 C s 194 3.806327 8 C s 316 -3.581135 12 N py 14 3.459973 1 O s 312 -3.427685 12 N py 426 -3.133464 16 N s 459 -2.838959 17 O s 43 -2.806780 2 N s Vector 230 Occ=0.000000D+00 E= 1.238786D+00 MO Center= -4.8D-02, 8.4D-01, 2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 11.684968 16 N s 314 6.444690 12 N s 488 -5.545218 18 O s 200 -5.478923 8 C py 169 5.302512 7 C s 281 4.507817 11 C s 459 -4.397037 17 O s 343 -4.235047 13 O s 126 4.123626 5 C s 97 -3.938624 4 C s Vector 231 Occ=0.000000D+00 E= 1.241465D+00 MO Center= 6.1D-01, 4.0D-01, 3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 15.912125 10 C s 281 -10.900725 11 C s 283 -6.488568 11 C py 253 -6.169633 10 C px 39 6.018576 2 N s 225 4.729398 9 C py 99 4.621904 4 C py 546 -4.364436 23 H s 169 4.104375 7 C s 195 -4.075000 8 C px Vector 232 Occ=0.000000D+00 E= 1.250368D+00 MO Center= 1.7D-02, 2.5D-01, 9.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.894472 5 C s 281 6.331740 11 C s 97 -5.422085 4 C s 194 -4.940701 8 C s 99 -4.781150 4 C py 426 4.328910 16 N s 253 4.082330 10 C px 223 3.940174 9 C s 310 -3.732108 12 N s 132 3.678316 5 C py Vector 233 Occ=0.000000D+00 E= 1.257594D+00 MO Center= -6.4D-01, -4.9D-01, -3.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.814373 8 C s 43 -6.947652 2 N s 14 6.765379 1 O s 97 6.582744 4 C s 281 -6.277459 11 C s 252 -5.969001 10 C s 126 -5.925813 5 C s 310 5.462242 12 N s 314 4.675021 12 N s 169 4.516831 7 C s Vector 234 Occ=0.000000D+00 E= 1.261135D+00 MO Center= 3.6D-01, 2.5D-01, 2.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.819493 9 C s 194 -10.247718 8 C s 169 -7.004757 7 C s 372 -5.871350 14 O s 126 5.208502 5 C s 459 -5.194893 17 O s 97 -5.095994 4 C s 165 -4.748732 7 C s 253 4.742584 10 C px 195 -4.716933 8 C px Vector 235 Occ=0.000000D+00 E= 1.264889D+00 MO Center= 6.5D-01, 1.6D-02, 5.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.465521 8 C s 223 -7.524445 9 C s 314 7.501171 12 N s 372 -7.118795 14 O s 43 -6.792715 2 N s 310 5.358521 12 N s 72 5.190316 3 O s 426 -4.206948 16 N s 224 4.093875 9 C px 253 -3.359880 10 C px Vector 236 Occ=0.000000D+00 E= 1.269522D+00 MO Center= -6.0D-01, 5.0D-01, 6.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -8.662746 18 O s 72 8.516741 3 O s 431 -6.285804 16 N px 44 6.090685 2 N px 169 -5.805967 7 C s 223 5.466124 9 C s 372 5.249430 14 O s 14 -5.214953 1 O s 316 5.078489 12 N py 343 -5.084287 13 O s Vector 237 Occ=0.000000D+00 E= 1.282972D+00 MO Center= -3.8D-01, -6.2D-01, -3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.496155 16 N s 252 7.284993 10 C s 169 6.621727 7 C s 97 -6.062096 4 C s 223 -6.016295 9 C s 195 5.594788 8 C px 130 -5.384748 5 C s 426 5.278531 16 N s 488 -5.303269 18 O s 199 5.136587 8 C px Vector 238 Occ=0.000000D+00 E= 1.287942D+00 MO Center= -4.8D-01, -4.5D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.915581 17 O s 43 8.621534 2 N s 488 -8.051674 18 O s 39 7.872438 2 N s 14 -7.470689 1 O s 431 -6.960740 16 N px 372 -6.926039 14 O s 126 -6.579156 5 C s 252 6.498999 10 C s 343 6.248284 13 O s Vector 239 Occ=0.000000D+00 E= 1.290172D+00 MO Center= -1.1D-01, -4.6D-01, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.528084 5 C s 314 7.041012 12 N s 372 -6.198014 14 O s 459 6.196618 17 O s 43 -6.155325 2 N s 194 -5.541583 8 C s 97 -5.054343 4 C s 432 -4.743910 16 N py 252 4.633398 10 C s 131 -4.569497 5 C px Vector 240 Occ=0.000000D+00 E= 1.298736D+00 MO Center= -2.6D-01, -2.9D-01, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.457513 7 C s 314 9.405760 12 N s 72 8.075384 3 O s 343 -7.153886 13 O s 97 6.828503 4 C s 14 -6.435084 1 O s 281 -6.265599 11 C s 44 5.815418 2 N px 488 5.385851 18 O s 310 5.066968 12 N s Vector 241 Occ=0.000000D+00 E= 1.303014D+00 MO Center= -5.0D-01, -6.8D-01, -5.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.252459 5 C s 165 -9.791337 7 C s 169 -9.256297 7 C s 314 -7.519829 12 N s 343 6.428025 13 O s 43 5.884084 2 N s 133 -4.628504 5 C pz 257 4.487572 10 C px 130 4.202953 5 C s 103 3.757872 4 C py Vector 242 Occ=0.000000D+00 E= 1.311965D+00 MO Center= 2.1D-01, 3.8D-01, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.698738 8 C s 281 -8.925372 11 C s 343 8.171280 13 O s 223 -7.251953 9 C s 252 5.947485 10 C s 314 -4.644228 12 N s 283 -4.521959 11 C py 316 -4.538758 12 N py 195 4.263187 8 C px 224 4.187082 9 C px Vector 243 Occ=0.000000D+00 E= 1.319111D+00 MO Center= -1.0D+00, 6.0D-01, -3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.072670 17 O s 488 -7.771305 18 O s 223 -7.319462 9 C s 126 -6.788572 5 C s 314 6.352591 12 N s 430 -6.320014 16 N s 194 5.163892 8 C s 397 5.042372 15 O s 257 -4.882782 10 C px 97 4.796651 4 C s Vector 244 Occ=0.000000D+00 E= 1.333385D+00 MO Center= 1.0D-01, 1.9D-01, -6.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 21.546026 11 C s 169 12.749811 7 C s 252 -8.289368 10 C s 72 7.722263 3 O s 343 7.278669 13 O s 430 7.085251 16 N s 223 -7.023288 9 C s 314 -7.039442 12 N s 133 6.747258 5 C pz 283 6.573424 11 C py Vector 245 Occ=0.000000D+00 E= 1.338118D+00 MO Center= 3.1D-01, 5.5D-03, 3.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 17.666416 4 C s 43 -12.745540 2 N s 254 12.576308 10 C py 223 -9.184882 9 C s 282 8.836847 11 C px 14 8.541272 1 O s 224 -8.533143 9 C px 169 -6.757388 7 C s 225 6.211540 9 C py 252 6.006743 10 C s Vector 246 Occ=0.000000D+00 E= 1.341645D+00 MO Center= -3.3D-01, -3.1D-01, -4.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.509068 4 C s 169 9.631611 7 C s 14 -6.966523 1 O s 194 -6.609458 8 C s 43 6.357099 2 N s 133 5.974373 5 C pz 282 5.921557 11 C px 314 5.558538 12 N s 39 -5.145386 2 N s 130 -5.020923 5 C s Vector 247 Occ=0.000000D+00 E= 1.354112D+00 MO Center= 4.3D-02, 2.0D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -13.003218 16 N s 223 11.870629 9 C s 488 9.673406 18 O s 126 -9.204984 5 C s 252 7.510834 10 C s 372 6.954381 14 O s 281 -6.829516 11 C s 195 -6.250183 8 C px 316 5.634198 12 N py 455 -5.258899 17 O s Vector 248 Occ=0.000000D+00 E= 1.356223D+00 MO Center= -6.1D-01, -1.1D+00, -3.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.014918 2 N s 430 10.195879 16 N s 68 7.234823 3 O s 126 -7.040323 5 C s 372 -6.924801 14 O s 14 -6.870960 1 O s 459 -6.355091 17 O s 103 5.795456 4 C py 314 5.421460 12 N s 72 -5.027102 3 O s Vector 249 Occ=0.000000D+00 E= 1.368007D+00 MO Center= 6.4D-01, 1.2D-01, 3.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.530134 1 O s 98 7.083508 4 C px 459 -7.013203 17 O s 252 -6.827708 10 C s 282 6.841143 11 C px 430 6.631685 16 N s 314 6.360215 12 N s 372 -6.278967 14 O s 126 6.102069 5 C s 195 -5.476059 8 C px Vector 250 Occ=0.000000D+00 E= 1.376473D+00 MO Center= -3.9D-01, 1.3D+00, 1.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.758661 16 N s 459 -11.436313 17 O s 169 9.960694 7 C s 484 7.384530 18 O s 43 7.315462 2 N s 200 -7.165614 8 C py 199 6.680948 8 C px 432 6.584468 16 N py 126 -6.225085 5 C s 257 5.951636 10 C px Vector 251 Occ=0.000000D+00 E= 1.378516D+00 MO Center= 2.4D-01, 5.6D-02, -2.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.871434 11 C s 43 -9.155057 2 N s 314 -8.845590 12 N s 343 7.947375 13 O s 72 7.481289 3 O s 98 -6.865095 4 C px 97 -6.581944 4 C s 459 5.797646 17 O s 169 -5.707830 7 C s 225 5.419364 9 C py Vector 252 Occ=0.000000D+00 E= 1.385379D+00 MO Center= -1.7D-01, -6.9D-01, -1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.126264 4 C s 223 -9.914948 9 C s 281 -9.398357 11 C s 282 9.107365 11 C px 430 -8.359857 16 N s 14 7.805086 1 O s 252 -7.586840 10 C s 254 7.492683 10 C py 98 7.371324 4 C px 459 6.890450 17 O s Vector 253 Occ=0.000000D+00 E= 1.394266D+00 MO Center= 6.1D-01, 4.5D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.808748 12 N s 343 -11.187735 13 O s 223 -8.422181 9 C s 339 6.931827 13 O s 488 -6.888547 18 O s 257 -5.879572 10 C px 430 5.152818 16 N s 316 4.599376 12 N py 281 -4.472559 11 C s 254 -4.374596 10 C py Vector 254 Occ=0.000000D+00 E= 1.403607D+00 MO Center= 5.6D-03, 5.6D-01, -3.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.449787 7 C s 97 12.609979 4 C s 372 12.472569 14 O s 314 -12.381942 12 N s 194 12.022717 8 C s 281 -10.493771 11 C s 126 -8.833938 5 C s 252 8.356284 10 C s 133 7.274876 5 C pz 130 -6.996333 5 C s Vector 255 Occ=0.000000D+00 E= 1.411655D+00 MO Center= -5.3D-01, 3.4D-01, -3.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 10.208242 17 O s 225 -7.926355 9 C py 223 7.462899 9 C s 132 -7.283742 5 C py 72 7.098566 3 O s 126 7.074892 5 C s 14 -6.876735 1 O s 44 6.667722 2 N px 252 -6.278138 10 C s 314 -5.590784 12 N s Vector 256 Occ=0.000000D+00 E= 1.422314D+00 MO Center= -4.6D-01, -1.4D-01, -3.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.623817 4 C s 488 9.614248 18 O s 43 -9.469003 2 N s 223 9.102064 9 C s 459 -7.891940 17 O s 431 7.240743 16 N px 165 -6.552427 7 C s 169 -6.008772 7 C s 372 5.726449 14 O s 316 5.498454 12 N py Vector 257 Occ=0.000000D+00 E= 1.427589D+00 MO Center= -4.9D-01, -5.1D-02, -2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -17.885433 4 C s 43 17.034201 2 N s 488 10.146661 18 O s 126 9.347927 5 C s 397 7.659050 15 O s 14 -7.607071 1 O s 430 -7.501049 16 N s 225 -6.514592 9 C py 223 6.457379 9 C s 194 -5.719242 8 C s Vector 258 Occ=0.000000D+00 E= 1.432959D+00 MO Center= -4.6D-01, -3.7D-02, -3.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 10.664103 17 O s 43 10.493483 2 N s 72 -10.322174 3 O s 488 -8.715171 18 O s 431 -6.437403 16 N px 68 5.792853 3 O s 44 -5.639556 2 N px 126 5.476049 5 C s 281 -4.895650 11 C s 169 4.712358 7 C s Vector 259 Occ=0.000000D+00 E= 1.436701D+00 MO Center= -2.4D-01, -6.7D-01, -5.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -15.333536 8 C s 126 15.162511 5 C s 14 10.441341 1 O s 314 -10.359143 12 N s 72 -10.075906 3 O s 44 -8.304669 2 N px 257 6.532129 10 C px 430 6.051085 16 N s 281 5.788487 11 C s 343 5.811635 13 O s Vector 260 Occ=0.000000D+00 E= 1.441978D+00 MO Center= -8.6D-01, -3.5D-01, -4.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.272756 16 N s 281 -12.359764 11 C s 72 9.805043 3 O s 488 -8.842863 18 O s 44 8.071830 2 N px 254 -7.076021 10 C py 169 6.554621 7 C s 194 -6.064312 8 C s 14 -5.415932 1 O s 165 5.141442 7 C s Vector 261 Occ=0.000000D+00 E= 1.448397D+00 MO Center= 3.8D-01, -6.6D-02, 6.2D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 11.015735 10 C py 281 7.958022 11 C s 194 -7.308698 8 C s 430 7.262385 16 N s 14 6.097901 1 O s 283 4.532066 11 C py 224 -3.780562 9 C px 223 -3.494307 9 C s 72 -3.446194 3 O s 397 3.391997 15 O s Vector 262 Occ=0.000000D+00 E= 1.453764D+00 MO Center= 5.3D-01, -6.9D-02, -2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 14.775626 14 O s 316 13.529278 12 N py 281 11.811755 11 C s 343 -11.565339 13 O s 430 9.135915 16 N s 223 -8.339463 9 C s 488 -7.612418 18 O s 368 -6.484057 14 O s 194 6.319787 8 C s 199 5.762333 8 C px Vector 263 Occ=0.000000D+00 E= 1.463838D+00 MO Center= -4.2D-01, -8.7D-02, -7.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.722232 7 C s 97 15.437435 4 C s 126 -13.581101 5 C s 194 13.582108 8 C s 165 11.831138 7 C s 130 -10.789790 5 C s 133 10.677931 5 C pz 314 9.853543 12 N s 225 6.682221 9 C py 372 -6.518458 14 O s Vector 264 Occ=0.000000D+00 E= 1.474937D+00 MO Center= 7.9D-01, 3.0D-02, 7.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 12.688327 12 N py 343 -12.485553 13 O s 194 -11.428221 8 C s 430 10.552676 16 N s 223 -9.258988 9 C s 254 8.838586 10 C py 72 8.038854 3 O s 372 7.931470 14 O s 286 7.549983 11 C px 14 -6.923559 1 O s Vector 265 Occ=0.000000D+00 E= 1.487617D+00 MO Center= -6.5D-03, -4.9D-01, -3.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.388169 4 C s 281 -11.523055 11 C s 126 -11.464060 5 C s 194 9.881075 8 C s 169 -8.303940 7 C s 165 -6.704675 7 C s 314 6.503944 12 N s 282 6.378661 11 C px 195 5.782091 8 C px 14 5.744091 1 O s Vector 266 Occ=0.000000D+00 E= 1.493200D+00 MO Center= 2.1D-01, 3.0D-01, -1.9D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.862657 9 C s 194 -8.613700 8 C s 97 -7.332017 4 C s 165 7.073973 7 C s 430 5.798647 16 N s 397 4.754025 15 O s 225 -4.607171 9 C py 252 -4.225327 10 C s 169 4.077849 7 C s 488 -4.081196 18 O s Vector 267 Occ=0.000000D+00 E= 1.496794D+00 MO Center= -3.1D-01, 1.7D-01, -7.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.110842 5 C s 254 -6.620944 10 C py 281 -6.400671 11 C s 223 5.944152 9 C s 169 -5.818904 7 C s 252 5.293368 10 C s 224 4.770981 9 C px 14 4.387753 1 O s 426 -4.253507 16 N s 97 -4.103667 4 C s Vector 268 Occ=0.000000D+00 E= 1.506696D+00 MO Center= -2.1D-01, -7.3D-01, -3.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.275022 5 C s 98 11.942189 4 C px 282 11.795732 11 C px 254 9.650739 10 C py 223 -9.342978 9 C s 281 -7.602202 11 C s 97 7.066100 4 C s 10 6.733748 1 O s 99 -6.440371 4 C py 169 -6.393171 7 C s Vector 269 Occ=0.000000D+00 E= 1.510386D+00 MO Center= -2.0D-01, 1.2D-01, -2.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 19.032234 10 C s 97 18.709341 4 C s 126 -17.218364 5 C s 281 -11.372621 11 C s 430 9.344581 16 N s 223 -8.782815 9 C s 127 -8.018618 5 C px 459 -7.487783 17 O s 225 7.133419 9 C py 253 -6.462220 10 C px Vector 270 Occ=0.000000D+00 E= 1.516920D+00 MO Center= 7.5D-02, -9.3D-01, -1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.868270 7 C s 72 -10.224615 3 O s 43 9.640750 2 N s 44 -8.907436 2 N px 165 8.438923 7 C s 102 8.367208 4 C px 126 -7.786308 5 C s 343 7.262388 13 O s 316 -6.729619 12 N py 130 -6.549837 5 C s Vector 271 Occ=0.000000D+00 E= 1.526190D+00 MO Center= -1.4D-01, -1.2D-02, -8.1D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.399869 7 C s 459 -8.338994 17 O s 430 8.177673 16 N s 432 5.361425 16 N py 14 -5.292259 1 O s 194 -5.059551 8 C s 43 4.896400 2 N s 165 4.855335 7 C s 200 -4.624821 8 C py 130 -4.275834 5 C s Vector 272 Occ=0.000000D+00 E= 1.535357D+00 MO Center= -1.6D-01, 1.4D+00, 9.2D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 27.207834 9 C s 252 -19.020502 10 C s 281 10.873474 11 C s 194 -9.072283 8 C s 546 9.073441 23 H s 401 -7.903257 15 O s 488 -7.674027 18 O s 253 7.336726 10 C px 195 -7.151878 8 C px 430 5.925615 16 N s Vector 273 Occ=0.000000D+00 E= 1.544393D+00 MO Center= -5.8D-01, 4.2D-01, -7.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 25.236564 5 C s 195 10.773784 8 C px 252 -10.777846 10 C s 224 8.147992 9 C px 99 -7.240969 4 C py 197 6.683138 8 C pz 196 6.610128 8 C py 97 -6.246029 4 C s 223 -5.579868 9 C s 98 5.072450 4 C px Vector 274 Occ=0.000000D+00 E= 1.546026D+00 MO Center= -1.0D-01, -5.2D-01, 2.8D-03, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 20.284815 10 C s 281 -18.383219 11 C s 97 15.234681 4 C s 126 -9.718013 5 C s 98 8.732798 4 C px 169 7.758423 7 C s 283 -6.356796 11 C py 430 5.921249 16 N s 253 -5.597264 10 C px 10 5.391431 1 O s Vector 275 Occ=0.000000D+00 E= 1.585336D+00 MO Center= -4.0D-01, 4.9D-01, -2.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.933285 5 C s 223 -14.958600 9 C s 97 -13.428362 4 C s 281 10.143555 11 C s 194 10.060814 8 C s 99 -8.489733 4 C py 430 -7.001033 16 N s 195 5.740668 8 C px 283 5.549794 11 C py 165 5.320072 7 C s Vector 276 Occ=0.000000D+00 E= 1.591511D+00 MO Center= -3.4D-01, -3.0D-01, -5.9D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 13.236855 8 C s 97 11.147384 4 C s 223 -10.933739 9 C s 165 -7.348189 7 C s 169 -6.849940 7 C s 282 6.425302 11 C px 430 -6.169458 16 N s 281 -6.013536 11 C s 98 5.437222 4 C px 130 5.353417 5 C s Vector 277 Occ=0.000000D+00 E= 1.594085D+00 MO Center= 3.5D-01, -2.6D-01, 9.0D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 28.889264 11 C s 252 -19.053695 10 C s 97 -11.105755 4 C s 165 -8.736768 7 C s 254 8.614957 10 C py 283 7.903959 11 C py 169 -5.631734 7 C s 430 -5.242098 16 N s 224 -5.186040 9 C px 223 4.842050 9 C s Vector 278 Occ=0.000000D+00 E= 1.601358D+00 MO Center= -4.7D-01, 1.8D-01, -3.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 24.687719 9 C s 126 23.449931 5 C s 194 -21.174895 8 C s 252 -20.110272 10 C s 169 -13.537935 7 C s 225 -10.756403 9 C py 43 -9.287535 2 N s 196 7.591019 8 C py 130 7.229971 5 C s 397 6.793887 15 O s Vector 279 Occ=0.000000D+00 E= 1.612169D+00 MO Center= 1.3D-01, 4.9D-01, 4.7D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -17.146952 9 C s 194 16.316975 8 C s 126 -11.850749 5 C s 252 9.596793 10 C s 165 -7.484783 7 C s 169 -7.284967 7 C s 195 6.405302 8 C px 224 6.335650 9 C px 225 5.866562 9 C py 397 -5.844128 15 O s Vector 280 Occ=0.000000D+00 E= 1.622209D+00 MO Center= -5.9D-01, 6.7D-01, -5.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.365404 11 C s 169 -10.971110 7 C s 126 9.257732 5 C s 97 -8.929843 4 C s 194 -8.837388 8 C s 252 -8.623140 10 C s 130 6.932315 5 C s 133 -4.775281 5 C pz 99 -3.966190 4 C py 397 3.936961 15 O s Vector 281 Occ=0.000000D+00 E= 1.625484D+00 MO Center= -7.7D-01, -8.1D-01, -5.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.154121 5 C s 99 -7.545186 4 C py 223 -7.031091 9 C s 252 -6.801679 10 C s 165 6.243764 7 C s 283 6.267236 11 C py 254 6.069187 10 C py 281 5.834472 11 C s 129 5.339222 5 C pz 195 5.060051 8 C px Vector 282 Occ=0.000000D+00 E= 1.636926D+00 MO Center= -4.2D-01, -2.2D-01, -2.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.400900 5 C s 196 7.057164 8 C py 430 -6.248918 16 N s 127 5.313977 5 C px 225 -5.330352 9 C py 169 -5.254385 7 C s 426 -5.219813 16 N s 130 4.616458 5 C s 194 -4.484732 8 C s 43 -4.268603 2 N s Vector 283 Occ=0.000000D+00 E= 1.642515D+00 MO Center= -2.6D-01, -5.0D-01, -5.4D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.831554 5 C s 194 -13.076597 8 C s 223 11.568631 9 C s 252 -8.449445 10 C s 196 6.540793 8 C py 225 -5.469220 9 C py 169 4.662335 7 C s 426 -4.413799 16 N s 397 4.266612 15 O s 165 3.683801 7 C s Vector 284 Occ=0.000000D+00 E= 1.659810D+00 MO Center= -7.2D-01, -1.7D-01, -5.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.517227 5 C s 281 10.513530 11 C s 252 -9.194750 10 C s 169 9.058649 7 C s 194 -5.705179 8 C s 196 5.579463 8 C py 130 -5.204874 5 C s 165 4.989626 7 C s 314 4.489648 12 N s 128 4.464854 5 C py Vector 285 Occ=0.000000D+00 E= 1.668288D+00 MO Center= 1.8D+00, 3.8D-02, 5.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.551452 5 C s 128 4.633433 5 C py 223 -4.453446 9 C s 195 3.651188 8 C px 196 3.446364 8 C py 484 -3.239907 18 O s 224 3.156604 9 C px 43 -2.882282 2 N s 455 2.895153 17 O s 97 2.819440 4 C s Vector 286 Occ=0.000000D+00 E= 1.678214D+00 MO Center= -3.8D-02, 2.5D-01, -2.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.540051 4 C s 126 -7.298335 5 C s 43 -6.019354 2 N s 224 -5.834780 9 C px 129 -5.463897 5 C pz 98 -5.274989 4 C px 195 -4.824290 8 C px 128 3.817965 5 C py 165 -3.329775 7 C s 99 3.026212 4 C py Vector 287 Occ=0.000000D+00 E= 1.685532D+00 MO Center= -2.4D-01, -4.4D-03, -4.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.608565 11 C s 223 -6.007224 9 C s 254 5.493636 10 C py 426 5.450190 16 N s 310 -4.578073 12 N s 430 4.586073 16 N s 126 -4.520030 5 C s 252 4.489364 10 C s 165 -4.371342 7 C s 39 -4.302281 2 N s Vector 288 Occ=0.000000D+00 E= 1.693496D+00 MO Center= -1.8D-01, 1.6D-01, -4.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.119396 5 C s 281 -6.631538 11 C s 165 -5.220041 7 C s 169 -5.036992 7 C s 122 -4.673042 5 C s 426 -4.606104 16 N s 430 4.327656 16 N s 310 4.138035 12 N s 194 -4.027388 8 C s 145 -3.830790 5 C dzz Vector 289 Occ=0.000000D+00 E= 1.717056D+00 MO Center= -9.9D-01, -7.5D-02, -5.6D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.740535 8 C s 281 -10.369389 11 C s 97 8.019365 4 C s 426 -7.041089 16 N s 126 6.504685 5 C s 252 4.794379 10 C s 98 4.717495 4 C px 225 -4.390806 9 C py 223 -3.951405 9 C s 43 -3.799575 2 N s Vector 290 Occ=0.000000D+00 E= 1.722544D+00 MO Center= -2.0D-01, -7.9D-01, -3.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.799227 9 C s 281 10.239197 11 C s 252 -8.240829 10 C s 225 -7.982293 9 C py 126 -7.361743 5 C s 426 -7.149084 16 N s 194 -5.677955 8 C s 196 5.076608 8 C py 195 -4.698327 8 C px 169 4.626845 7 C s Vector 291 Occ=0.000000D+00 E= 1.729816D+00 MO Center= -2.5D-01, -9.7D-01, -1.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.084972 5 C s 194 -13.270365 8 C s 223 10.107108 9 C s 97 -8.449644 4 C s 39 7.892894 2 N s 310 -6.017319 12 N s 281 5.958421 11 C s 252 -5.007083 10 C s 224 -4.968340 9 C px 253 4.949824 10 C px Vector 292 Occ=0.000000D+00 E= 1.745285D+00 MO Center= 3.2D-01, -6.4D-01, -1.9D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.386708 9 C s 194 -8.418864 8 C s 310 -8.213058 12 N s 126 -7.317978 5 C s 253 6.738080 10 C px 224 -6.269686 9 C px 195 -5.398092 8 C px 43 -4.740945 2 N s 97 4.374928 4 C s 225 -4.329552 9 C py Vector 293 Occ=0.000000D+00 E= 1.761203D+00 MO Center= -1.0D+00, -4.8D-02, -5.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 13.674230 10 C s 223 -9.694046 9 C s 225 7.753378 9 C py 194 7.386663 8 C s 98 -6.858237 4 C px 283 -6.725693 11 C py 397 -6.088346 15 O s 253 -5.948232 10 C px 99 5.182739 4 C py 196 -4.950406 8 C py Vector 294 Occ=0.000000D+00 E= 1.776683D+00 MO Center= -7.8D-01, -7.4D-02, -8.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 -7.444273 9 C py 254 -7.418132 10 C py 196 7.159317 8 C py 126 5.485620 5 C s 224 5.368594 9 C px 223 5.056238 9 C s 282 -5.068624 11 C px 194 -4.562449 8 C s 98 -4.138600 4 C px 197 4.067138 8 C pz Vector 295 Occ=0.000000D+00 E= 1.792537D+00 MO Center= 1.6D-01, 9.6D-01, 1.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.189431 4 C s 196 7.972321 8 C py 281 -7.913220 11 C s 169 -7.243301 7 C s 427 -6.544212 16 N px 430 -5.173878 16 N s 484 -4.811001 18 O s 225 -4.264120 9 C py 165 -4.078254 7 C s 130 3.948992 5 C s Vector 296 Occ=0.000000D+00 E= 1.805963D+00 MO Center= -4.8D-01, 1.1D-01, -3.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 22.204353 5 C s 122 -7.216871 5 C s 140 -5.194147 5 C dxx 127 4.956234 5 C px 281 -4.771898 11 C s 224 4.549122 9 C px 39 -4.275750 2 N s 145 -4.059116 5 C dzz 165 -3.805823 7 C s 196 3.806918 8 C py Vector 297 Occ=0.000000D+00 E= 1.820063D+00 MO Center= 4.4D-02, -2.7D-01, -1.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.307126 11 C s 310 -7.215731 12 N s 224 -5.585157 9 C px 253 5.609521 10 C px 195 -5.319605 8 C px 39 -4.812386 2 N s 196 -4.710258 8 C py 223 4.550987 9 C s 126 4.320598 5 C s 99 -4.213498 4 C py Vector 298 Occ=0.000000D+00 E= 1.825173D+00 MO Center= 1.0D+00, -1.5D-01, 2.8D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.244466 5 C s 252 -3.839669 10 C s 97 -3.652836 4 C s 281 3.234687 11 C s 131 3.089223 5 C px 165 2.663459 7 C s 254 2.660520 10 C py 98 2.228415 4 C px 546 -2.228862 23 H s 282 2.105534 11 C px Vector 299 Occ=0.000000D+00 E= 1.846933D+00 MO Center= -2.7D-01, 2.5D-01, -1.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.005351 9 C s 426 -7.838619 16 N s 195 -6.172765 8 C px 97 -6.077275 4 C s 225 -4.887046 9 C py 310 -4.704496 12 N s 196 4.197742 8 C py 428 3.713680 16 N py 253 3.569861 10 C px 281 3.535784 11 C s Vector 300 Occ=0.000000D+00 E= 1.857516D+00 MO Center= -1.1D+00, -4.5D-02, -1.1D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 15.122971 7 C s 126 -12.777462 5 C s 161 -7.463619 7 C s 223 5.620511 9 C s 182 -5.486172 7 C dyy 179 -4.858505 7 C dxx 122 4.758245 5 C s 102 4.196528 4 C px 168 4.109699 7 C pz 143 3.946162 5 C dyy Vector 301 Occ=0.000000D+00 E= 1.868045D+00 MO Center= -6.6D-01, 1.1D-01, -2.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.549357 10 C s 126 5.649754 5 C s 223 -5.422182 9 C s 225 5.053645 9 C py 97 3.524256 4 C s 122 -3.257193 5 C s 196 -3.120167 8 C py 281 -3.039043 11 C s 397 -3.004021 15 O s 140 -2.779949 5 C dxx Vector 302 Occ=0.000000D+00 E= 1.895358D+00 MO Center= 3.8D-01, -3.1D-01, 2.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.543360 5 C s 223 7.139381 9 C s 281 5.870519 11 C s 253 5.470177 10 C px 426 -4.589362 16 N s 310 -4.508894 12 N s 196 4.441508 8 C py 195 -4.346169 8 C px 311 4.015934 12 N px 225 -3.877421 9 C py Vector 303 Occ=0.000000D+00 E= 1.918749D+00 MO Center= -1.1D+00, -3.7D-01, -7.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.077789 5 C s 223 8.834323 9 C s 194 -8.337780 8 C s 281 7.401015 11 C s 252 -6.958296 10 C s 165 -5.445093 7 C s 253 5.333814 10 C px 97 -5.242076 4 C s 225 -4.071402 9 C py 161 3.820711 7 C s Vector 304 Occ=0.000000D+00 E= 1.952180D+00 MO Center= -2.4D-02, -1.2D+00, -1.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 11.971334 10 C px 194 -10.752231 8 C s 310 -10.696138 12 N s 126 9.713224 5 C s 223 9.458073 9 C s 97 -7.891337 4 C s 39 7.332180 2 N s 99 7.223072 4 C py 225 -6.720478 9 C py 311 5.927458 12 N px Vector 305 Occ=0.000000D+00 E= 1.967327D+00 MO Center= 5.0D-01, -1.4D-01, 1.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.447876 5 C s 165 -4.504726 7 C s 310 -4.187899 12 N s 43 4.105021 2 N s 122 -4.106863 5 C s 39 -3.959755 2 N s 140 -3.906045 5 C dxx 430 3.867273 16 N s 97 -3.652726 4 C s 130 -3.405090 5 C s Vector 306 Occ=0.000000D+00 E= 1.982869D+00 MO Center= -1.6D-01, 4.5D-01, 4.4D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -10.264335 16 N s 196 9.787445 8 C py 252 -7.124862 10 C s 223 6.150508 9 C s 195 -5.839054 8 C px 428 5.679834 16 N py 39 4.601265 2 N s 427 -4.520219 16 N px 225 -4.268755 9 C py 99 3.911602 4 C py Vector 307 Occ=0.000000D+00 E= 2.000625D+00 MO Center= 1.6D+00, -5.3D-01, 5.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.686085 9 C s 426 -6.044353 16 N s 254 -5.599556 10 C py 312 5.314570 12 N py 39 -5.019643 2 N s 195 -4.898142 8 C px 310 -4.521697 12 N s 368 3.828525 14 O s 41 -3.043597 2 N py 98 -2.755870 4 C px Vector 308 Occ=0.000000D+00 E= 2.023365D+00 MO Center= 3.7D-01, -6.8D-02, 1.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.252302 11 C s 310 -10.237383 12 N s 426 -9.857394 16 N s 253 6.543945 10 C px 126 -6.020560 5 C s 98 -4.738723 4 C px 196 3.817071 8 C py 430 3.687423 16 N s 128 3.450396 5 C py 225 -3.380124 9 C py Vector 309 Occ=0.000000D+00 E= 2.030082D+00 MO Center= 2.6D-01, -9.5D-01, 9.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.604646 2 N s 426 -10.066634 16 N s 223 9.135604 9 C s 281 -8.019291 11 C s 254 -7.077564 10 C py 225 -5.989430 9 C py 196 5.928731 8 C py 126 5.517380 5 C s 43 -5.412111 2 N s 41 4.507780 2 N py Vector 310 Occ=0.000000D+00 E= 2.048882D+00 MO Center= -9.8D-01, -7.8D-01, -2.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.992141 2 N s 281 8.538431 11 C s 426 -8.501445 16 N s 98 -6.199718 4 C px 97 -5.429009 4 C s 196 5.226433 8 C py 99 5.199255 4 C py 282 -5.038266 11 C px 43 -4.869149 2 N s 40 4.218685 2 N px Vector 311 Occ=0.000000D+00 E= 2.057278D+00 MO Center= 9.7D-02, -5.0D-01, 5.7D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 15.223145 12 N s 39 -13.441530 2 N s 426 -10.386196 16 N s 253 -6.185852 10 C px 97 5.951107 4 C s 43 5.731620 2 N s 128 4.606146 5 C py 98 -4.582254 4 C px 169 4.517072 7 C s 311 -4.094975 12 N px Vector 312 Occ=0.000000D+00 E= 2.065411D+00 MO Center= -1.7D-01, 1.6D-01, 4.1D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.587568 9 C s 39 10.969465 2 N s 195 -10.931120 8 C px 99 6.351043 4 C py 43 -5.906632 2 N s 254 -5.549770 10 C py 194 -5.015892 8 C s 224 -4.813943 9 C px 428 4.466585 16 N py 426 -4.229840 16 N s Vector 313 Occ=0.000000D+00 E= 2.082335D+00 MO Center= -1.3D+00, 8.1D-01, -3.2D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 14.563104 16 N s 281 9.425671 11 C s 194 -9.246128 8 C s 98 -8.250643 4 C px 128 8.187523 5 C py 430 -6.113042 16 N s 282 -4.988723 11 C px 310 -4.430719 12 N s 253 4.089179 10 C px 100 -3.964733 4 C pz Vector 314 Occ=0.000000D+00 E= 2.092231D+00 MO Center= 1.8D-01, 5.4D-02, 1.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.072943 11 C s 254 7.972161 10 C py 310 7.789872 12 N s 98 -6.401860 4 C px 39 -5.235039 2 N s 283 5.255119 11 C py 196 -5.021274 8 C py 97 -4.845411 4 C s 126 -4.329648 5 C s 99 -4.297087 4 C py Vector 315 Occ=0.000000D+00 E= 2.109920D+00 MO Center= 1.0D-02, 1.1D+00, 2.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.663304 11 C s 98 -5.595035 4 C px 169 -5.143909 7 C s 195 -4.577209 8 C px 224 -4.238774 9 C px 254 4.121382 10 C py 253 3.666170 10 C px 196 -3.636454 8 C py 126 -3.487748 5 C s 97 -3.306005 4 C s Vector 316 Occ=0.000000D+00 E= 2.118822D+00 MO Center= -4.2D-01, 1.1D+00, 6.9D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 7.368672 5 C py 401 5.552486 15 O s 546 -5.455908 23 H s 97 5.026290 4 C s 254 -4.536238 10 C py 196 4.350457 8 C py 225 -4.371707 9 C py 194 -4.137848 8 C s 169 -3.255247 7 C s 426 3.119128 16 N s Vector 317 Occ=0.000000D+00 E= 2.145579D+00 MO Center= 4.3D-01, 9.5D-01, 3.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.389085 12 N s 252 -3.786293 10 C s 225 -3.739806 9 C py 196 3.587892 8 C py 129 3.442742 5 C pz 39 3.406524 2 N s 314 -3.346627 12 N s 130 3.243242 5 C s 430 -3.193641 16 N s 97 -2.705744 4 C s Vector 318 Occ=0.000000D+00 E= 2.149886D+00 MO Center= -5.5D-01, 4.0D-01, -1.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.769512 5 C s 310 10.433431 12 N s 196 8.627916 8 C py 169 7.301027 7 C s 99 -6.674716 4 C py 281 -5.757893 11 C s 223 -5.312031 9 C s 127 5.185365 5 C px 129 4.864530 5 C pz 98 4.825218 4 C px Vector 319 Occ=0.000000D+00 E= 2.181799D+00 MO Center= 9.8D-01, -1.3D+00, 3.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.429699 10 C s 98 3.210263 4 C px 169 -3.213822 7 C s 298 2.692544 11 C dyy 126 2.620685 5 C s 112 2.303362 4 C dxy 194 -2.219600 8 C s 295 -2.226262 11 C dxx 269 2.137246 10 C dyy 267 -2.096470 10 C dxy Vector 320 Occ=0.000000D+00 E= 2.216118D+00 MO Center= 7.5D-01, 1.0D+00, 4.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.227837 11 C s 98 -3.717760 4 C px 282 -3.257468 11 C px 310 -3.140755 12 N s 223 3.080586 9 C s 97 -2.993624 4 C s 253 2.784453 10 C px 254 -2.324668 10 C py 39 -2.210711 2 N s 252 -1.870818 10 C s Vector 321 Occ=0.000000D+00 E= 2.221515D+00 MO Center= -7.3D-01, -2.2D+00, -2.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.800042 9 C s 281 -4.606057 11 C s 195 -3.996468 8 C px 194 -3.562673 8 C s 426 -3.561352 16 N s 196 3.023512 8 C py 254 -2.954262 10 C py 112 -2.439426 4 C dxy 225 -2.340059 9 C py 39 2.230152 2 N s Vector 322 Occ=0.000000D+00 E= 2.272693D+00 MO Center= 3.6D-01, -4.6D-01, 1.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.198984 11 C s 97 -5.391863 4 C s 535 5.073790 22 H s 296 5.011103 11 C dxy 39 -4.573323 2 N s 283 3.594534 11 C py 252 -3.424165 10 C s 254 3.367842 10 C py 298 -3.338174 11 C dyy 112 3.105808 4 C dxy Vector 323 Occ=0.000000D+00 E= 2.317122D+00 MO Center= -4.8D-01, 1.2D+00, 1.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 16.141837 16 N s 126 -7.176544 5 C s 196 -6.754634 8 C py 401 -5.240419 15 O s 225 4.785837 9 C py 535 4.299080 22 H s 422 -3.920361 16 N s 546 3.700202 23 H s 266 3.630692 10 C dxx 296 3.558449 11 C dxy Vector 324 Occ=0.000000D+00 E= 2.331194D+00 MO Center= 5.4D-02, 2.2D-01, 2.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.106675 2 N s 310 3.231081 12 N s 238 -3.128347 9 C dxy 43 -2.598473 2 N s 169 -2.339475 7 C s 266 2.210564 10 C dxx 209 -1.953871 8 C dxy 130 1.892969 5 C s 225 1.856165 9 C py 240 -1.828462 9 C dyy Vector 325 Occ=0.000000D+00 E= 2.349347D+00 MO Center= 3.1D-01, 1.6D-01, 3.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 5.749233 16 N s 535 -4.287592 22 H s 39 -4.239276 2 N s 225 3.907845 9 C py 196 -3.763825 8 C py 298 3.162026 11 C dyy 401 -3.169223 15 O s 296 -2.987977 11 C dxy 43 -2.950197 2 N s 455 -2.839284 17 O s Vector 326 Occ=0.000000D+00 E= 2.362516D+00 MO Center= 3.4D-01, 1.2D+00, 4.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.691051 2 N s 310 -2.002626 12 N s 169 1.737121 7 C s 238 -1.704563 9 C dxy 97 1.658176 4 C s 209 -1.505547 8 C dxy 328 -1.406208 12 N dyz 430 1.330652 16 N s 281 -1.162557 11 C s 130 -1.094885 5 C s Vector 327 Occ=0.000000D+00 E= 2.377957D+00 MO Center= -5.3D-01, -1.6D+00, -1.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.033274 7 C s 535 3.048706 22 H s 133 2.579342 5 C pz 43 2.537882 2 N s 130 -2.514726 5 C s 296 2.452296 11 C dxy 426 2.427265 16 N s 298 -2.266365 11 C dyy 266 2.032614 10 C dxx 112 1.889237 4 C dxy Vector 328 Occ=0.000000D+00 E= 2.422753D+00 MO Center= 1.0D+00, -5.9D-02, 4.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.661661 12 N s 281 -3.659028 11 C s 327 -3.230952 12 N dyy 324 -3.175091 12 N dxx 306 -2.804051 12 N s 314 2.648952 12 N s 253 -2.611433 10 C px 426 -2.430505 16 N s 43 -2.302310 2 N s 266 2.186560 10 C dxx Vector 329 Occ=0.000000D+00 E= 2.437378D+00 MO Center= 5.1D-01, -3.3D-01, 2.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.124372 2 N s 223 4.194936 9 C s 310 -2.790152 12 N s 194 -2.713727 8 C s 126 -2.689502 5 C s 99 2.444418 4 C py 53 -2.235302 2 N dxx 195 -1.863691 8 C px 254 -1.768689 10 C py 430 1.772024 16 N s Vector 330 Occ=0.000000D+00 E= 2.478187D+00 MO Center= -3.9D-01, 1.4D+00, 2.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 4.030310 17 O s 126 3.582105 5 C s 209 -3.159688 8 C dxy 223 3.029996 9 C s 238 -2.980943 9 C dxy 43 -2.557467 2 N s 211 2.522336 8 C dyy 440 -2.522778 16 N dxx 310 -2.491203 12 N s 399 -2.426100 15 O py Vector 331 Occ=0.000000D+00 E= 2.513022D+00 MO Center= 7.8D-01, 1.3D+00, 6.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 14.093294 15 O s 426 -7.363090 16 N s 225 -7.214882 9 C py 196 5.302640 8 C py 310 -5.247131 12 N s 252 -4.927680 10 C s 398 -4.921764 15 O px 240 -4.070224 9 C dyy 545 -3.765946 23 H s 430 3.479461 16 N s Vector 332 Occ=0.000000D+00 E= 2.561737D+00 MO Center= -6.4D-01, 1.2D+00, 5.3D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.043241 5 C s 455 -5.041607 17 O s 296 4.094837 11 C dxy 99 -3.866809 4 C py 194 -3.808081 8 C s 112 3.148428 4 C dxy 283 3.161722 11 C py 484 -3.139316 18 O s 238 -3.071042 9 C dxy 39 -3.045795 2 N s Vector 333 Occ=0.000000D+00 E= 2.596815D+00 MO Center= 5.3D-01, 1.6D-01, 3.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.848269 15 O s 225 -3.618668 9 C py 368 2.932282 14 O s 252 -2.912051 10 C s 219 -2.858479 9 C s 310 -2.822216 12 N s 545 -2.816398 23 H s 267 -2.645782 10 C dxy 430 2.592190 16 N s 398 -2.532638 15 O px Vector 334 Occ=0.000000D+00 E= 2.617822D+00 MO Center= 3.3D-01, 1.4D+00, 4.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 6.546201 9 C py 194 5.288757 8 C s 397 -5.259779 15 O s 223 -5.109765 9 C s 401 -4.654801 15 O s 455 4.408624 17 O s 195 4.319312 8 C px 430 4.301325 16 N s 399 3.900138 15 O py 224 3.773806 9 C px Vector 335 Occ=0.000000D+00 E= 2.633330D+00 MO Center= 8.8D-01, 4.2D-01, 4.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.238856 16 N s 455 6.073948 17 O s 339 -5.246282 13 O s 310 4.987707 12 N s 426 -3.653347 16 N s 10 -3.373920 1 O s 428 -3.349619 16 N py 368 -3.238078 14 O s 39 3.155792 2 N s 43 -3.049303 2 N s Vector 336 Occ=0.000000D+00 E= 2.643942D+00 MO Center= -8.9D-01, -9.6D-01, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.343617 2 N s 43 -5.999646 2 N s 68 -5.977219 3 O s 169 -5.280802 7 C s 10 -4.880497 1 O s 97 -3.496566 4 C s 69 -2.956952 3 O px 130 2.728185 5 C s 282 -2.447090 11 C px 126 2.220047 5 C s Vector 337 Occ=0.000000D+00 E= 2.657005D+00 MO Center= 6.1D-01, 5.3D-01, 5.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 5.253834 14 O s 455 4.157047 17 O s 484 -3.826623 18 O s 310 -3.669050 12 N s 428 -3.629354 16 N py 314 3.495987 12 N s 195 3.376564 8 C px 10 -3.274650 1 O s 427 -3.179903 16 N px 39 2.812372 2 N s Vector 338 Occ=0.000000D+00 E= 2.664503D+00 MO Center= 8.4D-01, 1.6D-01, 3.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.609406 13 O s 312 -5.741545 12 N py 68 -4.578113 3 O s 368 -4.356044 14 O s 484 3.928774 18 O s 128 -3.497683 5 C py 426 -3.048659 16 N s 39 2.949253 2 N s 40 -2.895866 2 N px 254 2.905964 10 C py Vector 339 Occ=0.000000D+00 E= 2.690765D+00 MO Center= -2.4D-01, 9.1D-01, 1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.717837 9 C s 484 7.525503 18 O s 195 -7.084942 8 C px 426 -6.032686 16 N s 368 5.675223 14 O s 254 -5.233925 10 C py 312 5.256405 12 N py 427 5.223074 16 N px 169 4.858369 7 C s 455 -4.294640 17 O s Vector 340 Occ=0.000000D+00 E= 2.696609D+00 MO Center= -3.9D-01, -2.3D+00, -1.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.386430 1 O s 281 -7.788721 11 C s 68 -7.427655 3 O s 40 -7.307018 2 N px 98 6.615911 4 C px 41 4.634976 2 N py 126 4.651201 5 C s 312 4.184325 12 N py 12 3.768112 1 O py 339 -3.727605 13 O s Vector 341 Occ=0.000000D+00 E= 2.719865D+00 MO Center= -6.4D-01, 6.2D-01, -2.1D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.947242 8 C s 430 -7.346967 16 N s 126 -5.001877 5 C s 484 -4.627867 18 O s 97 4.172243 4 C s 296 4.016159 11 C dxy 459 3.922470 17 O s 546 -3.570698 23 H s 314 3.417647 12 N s 281 -3.399639 11 C s Vector 342 Occ=0.000000D+00 E= 2.791187D+00 MO Center= -6.1D-02, 1.1D+00, 6.7D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.196670 9 C s 281 5.185042 11 C s 238 5.132143 9 C dxy 97 -4.651383 4 C s 314 -4.302060 12 N s 209 4.049570 8 C dxy 257 3.850826 10 C px 195 -3.206128 8 C px 252 -3.217279 10 C s 372 3.011201 14 O s Vector 343 Occ=0.000000D+00 E= 2.804671D+00 MO Center= -5.7D-01, -2.0D+00, -1.7D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.842163 2 N s 281 -5.079583 11 C s 39 4.182193 2 N s 430 -3.960070 16 N s 72 -3.468158 3 O s 14 -3.024281 1 O s 98 2.735498 4 C px 128 -2.692205 5 C py 283 -2.700842 11 C py 488 2.417842 18 O s Vector 344 Occ=0.000000D+00 E= 2.835099D+00 MO Center= 1.8D+00, 1.3D-01, 6.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.838203 12 N s 310 5.262150 12 N s 430 -4.296112 16 N s 426 -3.871560 16 N s 223 -3.826206 9 C s 97 3.703954 4 C s 253 -3.410360 10 C px 282 3.312460 11 C px 372 -3.313526 14 O s 43 -2.914431 2 N s Vector 345 Occ=0.000000D+00 E= 2.856248D+00 MO Center= 7.4D-01, 3.8D-02, 3.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.944749 9 C s 97 -4.908181 4 C s 267 -4.210874 10 C dxy 169 -4.001588 7 C s 194 -3.610287 8 C s 314 -3.609854 12 N s 310 -3.514346 12 N s 219 -3.329298 9 C s 39 3.247842 2 N s 430 -3.153149 16 N s Vector 346 Occ=0.000000D+00 E= 2.903067D+00 MO Center= -3.6D-01, -1.4D-01, -2.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.133962 7 C s 43 5.812825 2 N s 130 -4.932402 5 C s 397 4.950519 15 O s 39 4.217575 2 N s 102 4.152931 4 C px 133 4.144869 5 C pz 281 -4.080300 11 C s 72 -3.863763 3 O s 225 -3.770320 9 C py Vector 347 Occ=0.000000D+00 E= 2.931952D+00 MO Center= -7.9D-01, 9.4D-01, -5.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.435410 5 C s 169 5.131576 7 C s 426 5.140581 16 N s 397 -4.494845 15 O s 430 3.594019 16 N s 133 3.220148 5 C pz 223 -2.956784 9 C s 130 -2.916709 5 C s 488 -2.545807 18 O s 545 2.521978 23 H s Vector 348 Occ=0.000000D+00 E= 2.950951D+00 MO Center= -4.8D-04, 1.1D-02, -1.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.211779 5 C s 169 -4.674565 7 C s 224 4.542324 9 C px 430 -4.322589 16 N s 281 -3.719202 11 C s 397 3.664841 15 O s 195 3.570521 8 C px 199 -3.376873 8 C px 130 3.002608 5 C s 133 -2.935984 5 C pz Vector 349 Occ=0.000000D+00 E= 2.981434D+00 MO Center= -3.2D-01, -1.9D-01, -7.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.933896 5 C s 281 -7.433987 11 C s 98 5.866725 4 C px 194 -5.849201 8 C s 196 4.806437 8 C py 282 3.904769 11 C px 169 -3.833097 7 C s 430 -3.301887 16 N s 130 3.066536 5 C s 197 2.911652 8 C pz Vector 350 Occ=0.000000D+00 E= 3.016453D+00 MO Center= 2.4D-01, 5.6D-02, -1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.177047 5 C s 223 -4.353466 9 C s 43 -3.417121 2 N s 195 3.165000 8 C px 98 3.129770 4 C px 397 2.693541 15 O s 426 2.352214 16 N s 296 -2.152177 11 C dxy 254 2.130568 10 C py 282 2.138415 11 C px Vector 351 Occ=0.000000D+00 E= 3.028662D+00 MO Center= 2.0D-02, -1.3D-01, -4.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -6.571490 5 C s 97 6.336844 4 C s 281 -5.473899 11 C s 252 4.287768 10 C s 430 3.587021 16 N s 132 -3.169182 5 C py 253 -2.982932 10 C px 310 2.699111 12 N s 426 2.529278 16 N s 99 2.466970 4 C py Vector 352 Occ=0.000000D+00 E= 3.041793D+00 MO Center= -2.3D-01, 1.2D+00, -1.5D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.814405 9 C s 546 -4.753937 23 H s 430 3.803136 16 N s 545 2.722353 23 H s 254 -2.394132 10 C py 99 2.269482 4 C py 128 2.235096 5 C py 455 -1.947328 17 O s 488 -1.735965 18 O s 310 -1.699032 12 N s Vector 353 Occ=0.000000D+00 E= 3.050593D+00 MO Center= -1.6D-02, 6.0D-01, 2.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.836595 11 C s 546 3.685123 23 H s 132 -3.360463 5 C py 283 3.072876 11 C py 254 2.914418 10 C py 39 -2.522235 2 N s 98 -2.369651 4 C px 432 -2.274446 16 N py 224 -2.236012 9 C px 194 -2.174003 8 C s Vector 354 Occ=0.000000D+00 E= 3.074655D+00 MO Center= -4.5D-01, -1.9D-02, -1.2D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.918399 7 C s 126 -7.441753 5 C s 194 5.440867 8 C s 281 5.035921 11 C s 130 -4.285850 5 C s 98 -3.725296 4 C px 43 3.403751 2 N s 515 3.386166 20 H s 122 3.191305 5 C s 430 3.175203 16 N s Vector 355 Occ=0.000000D+00 E= 3.141706D+00 MO Center= -1.0D-01, 1.9D-01, -1.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.185325 9 C s 281 4.321337 11 C s 252 -3.521828 10 C s 14 -3.199901 1 O s 97 -2.879644 4 C s 147 2.764504 6 H s 253 2.749855 10 C px 286 2.520509 11 C px 44 2.418972 2 N px 254 -2.147027 10 C py Vector 356 Occ=0.000000D+00 E= 3.162112D+00 MO Center= -2.5D-01, -3.2D-01, -3.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.090431 4 C s 281 -3.803330 11 C s 194 3.304790 8 C s 372 2.966945 14 O s 316 2.602346 12 N py 535 -2.477454 22 H s 310 2.428636 12 N s 147 -2.406959 6 H s 253 -2.156217 10 C px 277 2.063408 11 C s Vector 357 Occ=0.000000D+00 E= 3.185248D+00 MO Center= 8.1D-02, -8.1D-02, -1.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.565732 11 C s 316 -2.195627 12 N py 126 -2.124928 5 C s 254 2.106559 10 C py 343 1.813422 13 O s 372 -1.590888 14 O s 283 1.556245 11 C py 252 -1.545437 10 C s 224 -1.513161 9 C px 286 -1.515092 11 C px Vector 358 Occ=0.000000D+00 E= 3.210646D+00 MO Center= -4.5D-01, -1.5D-01, -4.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.898794 5 C s 97 -8.430652 4 C s 194 -7.308490 8 C s 252 -6.868284 10 C s 281 6.704478 11 C s 223 4.103746 9 C s 283 4.117421 11 C py 99 -3.560482 4 C py 165 3.548057 7 C s 14 -3.518441 1 O s Vector 359 Occ=0.000000D+00 E= 3.294161D+00 MO Center= -9.5D-01, 1.3D-02, -1.0D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -4.350805 16 N s 281 4.111051 11 C s 147 -3.025684 6 H s 455 -2.972748 17 O s 252 -2.923710 10 C s 223 2.515079 9 C s 127 -2.498772 5 C px 199 -2.485004 8 C px 165 -2.447593 7 C s 169 -2.411483 7 C s Vector 360 Occ=0.000000D+00 E= 3.305144D+00 MO Center= -7.3D-01, 3.7D-01, -8.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.207171 16 N s 126 4.352028 5 C s 459 -3.898745 17 O s 455 3.715256 17 O s 43 -3.332298 2 N s 200 -3.116682 8 C py 488 -2.991561 18 O s 72 2.743773 3 O s 97 -2.611284 4 C s 223 2.455858 9 C s Vector 361 Occ=0.000000D+00 E= 3.306538D+00 MO Center= -2.5D-01, -6.4D-01, -6.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.832650 5 C s 43 5.583771 2 N s 165 -4.651939 7 C s 72 -3.545258 3 O s 10 3.006975 1 O s 397 2.866197 15 O s 314 2.804606 12 N s 515 2.635549 20 H s 14 -2.350026 1 O s 372 -2.303423 14 O s Vector 362 Occ=0.000000D+00 E= 3.339606D+00 MO Center= -2.1D-01, 7.2D-01, -2.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.230346 16 N s 343 7.267343 13 O s 455 6.382955 17 O s 459 -6.367699 17 O s 314 -5.723544 12 N s 126 5.261355 5 C s 339 -4.476218 13 O s 14 -4.324852 1 O s 43 4.342653 2 N s 316 -3.654177 12 N py Vector 363 Occ=0.000000D+00 E= 3.342760D+00 MO Center= 1.7D-01, -8.0D-01, -3.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.148042 2 N s 314 -7.423107 12 N s 14 -5.590024 1 O s 10 5.359374 1 O s 343 4.003293 13 O s 372 3.940086 14 O s 368 -3.796938 14 O s 339 -3.672230 13 O s 72 -3.305228 3 O s 68 3.001205 3 O s Vector 364 Occ=0.000000D+00 E= 3.372303D+00 MO Center= -2.9D-01, 2.5D-01, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 7.542196 17 O s 72 7.357035 3 O s 455 -6.751905 17 O s 343 6.148777 13 O s 68 -6.027545 3 O s 430 -5.743790 16 N s 314 -5.523150 12 N s 339 -4.838641 13 O s 43 -4.297865 2 N s 44 3.278019 2 N px Vector 365 Occ=0.000000D+00 E= 3.390544D+00 MO Center= -3.4D-01, -1.2D+00, -1.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.401548 1 O s 72 -9.482369 3 O s 44 -6.745456 2 N px 10 -6.229613 1 O s 68 6.154183 3 O s 488 -5.904947 18 O s 459 5.665757 17 O s 169 -4.667044 7 C s 126 4.573510 5 C s 45 4.258178 2 N py Vector 366 Occ=0.000000D+00 E= 3.394836D+00 MO Center= -1.2D+00, 4.4D-01, -3.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.975511 18 O s 484 -8.803814 18 O s 72 -8.487036 3 O s 430 -6.792428 16 N s 68 6.565886 3 O s 431 5.359725 16 N px 44 -5.111608 2 N px 397 -4.826846 15 O s 43 4.705191 2 N s 14 4.629712 1 O s Vector 367 Occ=0.000000D+00 E= 3.401099D+00 MO Center= 1.6D+00, 1.6D-01, 5.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 12.290684 13 O s 372 -10.302421 14 O s 316 -9.496751 12 N py 339 -9.058813 13 O s 488 7.242393 18 O s 368 6.924208 14 O s 14 6.185206 1 O s 459 -5.244543 17 O s 484 -5.152199 18 O s 10 -4.889784 1 O s Vector 368 Occ=0.000000D+00 E= 3.410178D+00 MO Center= 6.8D-01, -4.0D-01, 2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.469497 5 C s 372 8.871772 14 O s 368 -7.908972 14 O s 314 -7.481188 12 N s 484 -6.348244 18 O s 488 5.972891 18 O s 72 5.627844 3 O s 281 5.301890 11 C s 196 4.328826 8 C py 68 -4.198618 3 O s Vector 369 Occ=0.000000D+00 E= 3.418912D+00 MO Center= -2.4D-01, -3.3D-01, -1.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.975156 17 O s 455 -5.832143 17 O s 430 -5.639567 16 N s 343 4.808778 13 O s 72 -4.556653 3 O s 316 -4.452088 12 N py 488 -4.313361 18 O s 372 -4.230579 14 O s 432 -4.117835 16 N py 169 -3.969635 7 C s Vector 370 Occ=0.000000D+00 E= 3.440121D+00 MO Center= 2.4D-01, 3.6D-01, 8.3D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 4.276116 13 O s 223 3.751162 9 C s 43 3.446742 2 N s 126 -3.432754 5 C s 339 -3.241529 13 O s 397 3.251738 15 O s 459 3.184542 17 O s 132 -3.141587 5 C py 314 -3.092389 12 N s 225 -3.012544 9 C py Vector 371 Occ=0.000000D+00 E= 3.445497D+00 MO Center= 2.6D-01, -6.9D-01, 1.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.122670 1 O s 281 6.323143 11 C s 372 5.721655 14 O s 10 -5.624983 1 O s 43 -5.448533 2 N s 314 -5.287247 12 N s 103 -3.625962 4 C py 368 -3.608993 14 O s 97 -3.488717 4 C s 223 3.326590 9 C s Vector 372 Occ=0.000000D+00 E= 3.470765D+00 MO Center= 2.6D-01, 3.2D-01, 8.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 10.061319 15 O s 194 -7.965952 8 C s 225 -5.448482 9 C py 281 5.281715 11 C s 252 -5.250389 10 C s 430 4.778899 16 N s 223 4.712139 9 C s 196 4.099160 8 C py 43 -3.919854 2 N s 459 -3.936466 17 O s Vector 373 Occ=0.000000D+00 E= 3.482524D+00 MO Center= 6.1D-01, -9.3D-02, 1.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.732105 5 C s 314 5.255863 12 N s 252 -4.705690 10 C s 196 4.402786 8 C py 459 -4.356713 17 O s 343 -4.297004 13 O s 194 -3.734691 8 C s 484 -3.605817 18 O s 455 3.551177 17 O s 397 3.485809 15 O s Vector 374 Occ=0.000000D+00 E= 3.503509D+00 MO Center= -2.0D-01, -4.2D-01, -3.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.118165 4 C s 281 -6.728609 11 C s 252 6.324289 10 C s 283 -4.853565 11 C py 99 4.460442 4 C py 430 -4.472376 16 N s 397 -3.672930 15 O s 254 -3.496456 10 C py 43 -3.325743 2 N s 253 -3.146677 10 C px Vector 375 Occ=0.000000D+00 E= 3.509954D+00 MO Center= -1.9D-01, 7.9D-02, -1.5D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.743078 16 N s 372 3.821559 14 O s 488 -3.694952 18 O s 43 -3.648937 2 N s 223 -3.556818 9 C s 397 -3.468851 15 O s 195 3.302961 8 C px 200 -3.206961 8 C py 14 3.137013 1 O s 426 2.989586 16 N s Vector 376 Occ=0.000000D+00 E= 3.539558D+00 MO Center= -1.8D-01, -4.1D-02, -3.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.673150 5 C s 165 -8.359062 7 C s 169 -8.291962 7 C s 281 -6.087890 11 C s 130 4.169950 5 C s 223 -4.103164 9 C s 133 -3.086876 5 C pz 168 -2.795267 7 C pz 430 -2.642037 16 N s 122 -2.515385 5 C s Vector 377 Occ=0.000000D+00 E= 3.563301D+00 MO Center= -3.8D-01, 3.4D-02, -3.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.310686 2 N s 281 -5.782118 11 C s 169 5.409545 7 C s 126 -4.821802 5 C s 165 4.432514 7 C s 223 3.792135 9 C s 130 -2.840414 5 C s 314 2.847654 12 N s 283 -2.832920 11 C py 102 2.590404 4 C px Vector 378 Occ=0.000000D+00 E= 3.583678D+00 MO Center= -1.9D-01, 8.7D-02, -5.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -6.660108 7 C s 126 6.293786 5 C s 165 -5.731312 7 C s 194 -4.955212 8 C s 223 4.512191 9 C s 397 3.749242 15 O s 97 -3.279163 4 C s 225 -3.169081 9 C py 253 2.834424 10 C px 314 -2.831209 12 N s Vector 379 Occ=0.000000D+00 E= 3.606694D+00 MO Center= -3.7D-02, -3.0D-01, -1.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.206416 5 C s 252 -11.157866 10 C s 97 -7.847256 4 C s 169 -6.852593 7 C s 281 5.534405 11 C s 253 4.852363 10 C px 283 4.815479 11 C py 225 -4.771662 9 C py 430 -4.408549 16 N s 165 -4.078770 7 C s Vector 380 Occ=0.000000D+00 E= 3.630124D+00 MO Center= 1.1D-01, -2.0D-01, -2.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.923263 5 C s 252 -5.785599 10 C s 169 -4.848055 7 C s 430 -3.845264 16 N s 196 3.586963 8 C py 43 -3.424423 2 N s 314 3.087956 12 N s 127 2.742898 5 C px 130 2.533191 5 C s 99 -2.482997 4 C py Vector 381 Occ=0.000000D+00 E= 3.643298D+00 MO Center= 1.9D-01, -3.2D-02, -1.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -3.663810 8 C s 128 3.369921 5 C py 97 2.648615 4 C s 430 2.407662 16 N s 99 1.993109 4 C py 126 -1.803408 5 C s 98 -1.774947 4 C px 225 -1.484524 9 C py 459 -1.460004 17 O s 127 -1.448121 5 C px Vector 382 Occ=0.000000D+00 E= 3.664001D+00 MO Center= 5.7D-02, 3.7D-01, -1.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.883129 9 C s 314 -4.559022 12 N s 97 -4.220732 4 C s 127 3.773561 5 C px 195 -3.034124 8 C px 257 2.712676 10 C px 430 -2.622223 16 N s 99 -2.523710 4 C py 147 2.472034 6 H s 39 -2.455787 2 N s Vector 383 Occ=0.000000D+00 E= 3.671026D+00 MO Center= -1.6D-01, 1.9D-01, -1.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.420481 11 C s 98 -2.884020 4 C px 426 -2.886227 16 N s 314 2.660818 12 N s 97 -2.636664 4 C s 127 2.372491 5 C px 194 -2.252599 8 C s 430 2.218090 16 N s 397 -2.177093 15 O s 252 -2.133751 10 C s Vector 384 Occ=0.000000D+00 E= 3.677309D+00 MO Center= 1.1D-01, 7.4D-02, -1.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.178546 7 C s 97 -4.561398 4 C s 169 4.113815 7 C s 129 2.616294 5 C pz 43 2.534553 2 N s 195 2.371387 8 C px 194 -2.201712 8 C s 14 -2.190219 1 O s 168 2.140536 7 C pz 126 1.891266 5 C s Vector 385 Occ=0.000000D+00 E= 3.697508D+00 MO Center= -4.3D-02, -2.7D-01, -2.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.957502 10 C s 126 -5.406321 5 C s 165 -5.112756 7 C s 281 -4.374446 11 C s 169 -3.669927 7 C s 129 -3.400617 5 C pz 194 3.042363 8 C s 14 -2.975690 1 O s 253 -2.492776 10 C px 10 2.442259 1 O s Vector 386 Occ=0.000000D+00 E= 3.700717D+00 MO Center= -5.1D-01, -1.8D-01, -9.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.110390 10 C s 165 4.069460 7 C s 169 3.788072 7 C s 314 -3.776660 12 N s 39 3.219034 2 N s 126 -2.931637 5 C s 99 2.891799 4 C py 283 -2.726448 11 C py 43 2.634528 2 N s 254 -2.523230 10 C py Vector 387 Occ=0.000000D+00 E= 3.715729D+00 MO Center= 2.3D-01, 1.3D-01, -1.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.926664 10 C s 126 3.834048 5 C s 194 -2.969866 8 C s 225 -2.508088 9 C py 253 2.331380 10 C px 397 2.098855 15 O s 98 1.751202 4 C px 515 1.629562 20 H s 196 1.551913 8 C py 147 -1.502069 6 H s Vector 388 Occ=0.000000D+00 E= 3.723489D+00 MO Center= -5.1D-01, -1.6D-01, -8.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.419322 4 C s 165 -3.528953 7 C s 194 2.868501 8 C s 223 -2.860429 9 C s 426 -2.823504 16 N s 430 -2.560072 16 N s 515 -2.393955 20 H s 282 2.373101 11 C px 169 -2.214275 7 C s 129 -2.176232 5 C pz Vector 389 Occ=0.000000D+00 E= 3.735422D+00 MO Center= 3.2D-02, -1.6D-01, -2.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -3.125547 9 C s 194 -3.048925 8 C s 127 3.025519 5 C px 430 2.905369 16 N s 169 2.541114 7 C s 254 2.439147 10 C py 147 2.379881 6 H s 126 2.202426 5 C s 282 2.030953 11 C px 252 2.008609 10 C s Vector 390 Occ=0.000000D+00 E= 3.778754D+00 MO Center= -4.4D-01, -7.7D-03, -5.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.352567 10 C s 254 -3.236662 10 C py 283 -2.965291 11 C py 282 -2.246268 11 C px 314 -2.221097 12 N s 281 -2.114640 11 C s 196 2.040802 8 C py 99 1.961070 4 C py 257 1.962720 10 C px 225 -1.818884 9 C py Vector 391 Occ=0.000000D+00 E= 3.784897D+00 MO Center= -9.2D-01, -3.3D-02, -1.4D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 3.486197 5 C px 430 2.795165 16 N s 166 -2.764248 7 C px 43 2.648371 2 N s 488 -2.320645 18 O s 515 2.028327 20 H s 72 -1.795960 3 O s 223 -1.796207 9 C s 484 1.724950 18 O s 148 1.677035 6 H s Vector 392 Occ=0.000000D+00 E= 3.796109D+00 MO Center= -6.4D-01, -3.1D-01, -1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 4.135182 5 C py 126 2.930926 5 C s 195 2.035246 8 C px 167 -1.971418 7 C py 196 1.937118 8 C py 180 1.884980 7 C dxy 223 -1.687255 9 C s 484 -1.566664 18 O s 197 1.444611 8 C pz 43 -1.426582 2 N s Vector 393 Occ=0.000000D+00 E= 3.815918D+00 MO Center= -3.5D-01, 2.3D-01, -3.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 5.430771 8 C px 98 -4.421725 4 C px 281 3.943536 11 C s 223 -3.495004 9 C s 224 3.484494 9 C px 194 3.368471 8 C s 282 -3.207940 11 C px 128 2.920887 5 C py 97 -2.762270 4 C s 430 -2.756197 16 N s Vector 394 Occ=0.000000D+00 E= 3.827119D+00 MO Center= -2.0D-01, -4.5D-01, -2.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.838093 9 C s 252 -5.785096 10 C s 194 -4.962353 8 C s 97 4.067964 4 C s 225 -3.479733 9 C py 196 3.273128 8 C py 128 3.111264 5 C py 397 3.112151 15 O s 253 2.854466 10 C px 141 2.369736 5 C dxy Vector 395 Occ=0.000000D+00 E= 3.831753D+00 MO Center= -4.8D-01, 2.5D-02, -6.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 5.901678 5 C py 97 4.069108 4 C s 126 -3.981445 5 C s 223 -3.950025 9 C s 98 -3.793106 4 C px 252 3.365678 10 C s 430 3.137098 16 N s 99 3.115478 4 C py 283 -3.070640 11 C py 196 2.631228 8 C py Vector 396 Occ=0.000000D+00 E= 3.863295D+00 MO Center= -4.1D-01, -3.5D-01, -4.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.475104 4 C s 126 -5.243470 5 C s 535 -2.990162 22 H s 99 2.953428 4 C py 129 -2.362911 5 C pz 128 2.251218 5 C py 525 2.181905 21 H s 147 2.140805 6 H s 225 2.099710 9 C py 277 1.934977 11 C s Vector 397 Occ=0.000000D+00 E= 3.881858D+00 MO Center= -3.5D-01, -8.8D-02, -6.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.195287 9 C s 194 -5.837935 8 C s 126 4.290472 5 C s 281 -4.020502 11 C s 252 -3.813718 10 C s 254 -3.022575 10 C py 225 -2.615614 9 C py 97 2.547673 4 C s 296 -2.256679 11 C dxy 505 -2.224287 19 H s Vector 398 Occ=0.000000D+00 E= 3.895740D+00 MO Center= -4.7D-01, -2.8D-01, -3.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.164592 5 C s 252 -6.276458 10 C s 194 -4.676934 8 C s 281 3.428405 11 C s 223 3.307459 9 C s 225 -3.140700 9 C py 196 2.955156 8 C py 97 -2.899269 4 C s 122 -2.435179 5 C s 430 -2.103032 16 N s Vector 399 Occ=0.000000D+00 E= 3.915830D+00 MO Center= -5.5D-01, 1.5D-01, -2.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.728026 7 C s 194 7.490628 8 C s 126 -5.979523 5 C s 223 -5.556409 9 C s 133 4.004805 5 C pz 97 3.860737 4 C s 130 -3.482024 5 C s 129 -2.630960 5 C pz 225 2.355656 9 C py 253 -2.272867 10 C px Vector 400 Occ=0.000000D+00 E= 3.924308D+00 MO Center= 1.5D-02, 3.7D-01, -8.2D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -7.790778 5 C s 97 7.090536 4 C s 169 6.699222 7 C s 194 6.023095 8 C s 397 3.961669 15 O s 130 -3.559645 5 C s 133 3.145920 5 C pz 99 2.821987 4 C py 225 -2.815431 9 C py 426 -2.657423 16 N s Vector 401 Occ=0.000000D+00 E= 3.941162D+00 MO Center= -5.8D-01, 3.1D-01, -8.3D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 2.680765 8 C px 223 -2.265597 9 C s 169 -2.248715 7 C s 430 -2.108754 16 N s 201 -1.897564 8 C pz 43 1.848382 2 N s 426 1.835923 16 N s 200 1.821816 8 C py 103 1.752612 4 C py 224 1.739780 9 C px Vector 402 Occ=0.000000D+00 E= 3.970492D+00 MO Center= 2.2D-01, 1.5D+00, 3.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.610447 10 C px 267 1.490538 10 C dxy 112 1.451321 4 C dxy 287 -1.406921 11 C py 225 -1.322847 9 C py 97 -1.298789 4 C s 296 1.261911 11 C dxy 314 -1.260472 12 N s 122 1.238619 5 C s 98 1.135094 4 C px Vector 403 Occ=0.000000D+00 E= 3.984041D+00 MO Center= 2.8D-01, 1.6D-01, 5.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.150092 5 C s 252 -8.722096 10 C s 97 -8.567606 4 C s 194 -8.258209 8 C s 223 7.457862 9 C s 225 -7.006848 9 C py 281 6.511501 11 C s 169 -5.976646 7 C s 397 4.940877 15 O s 253 4.558293 10 C px Vector 404 Occ=0.000000D+00 E= 3.992291D+00 MO Center= 1.1D-01, 6.9D-02, -1.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.248059 9 C s 194 -6.464567 8 C s 126 5.469017 5 C s 97 -5.185788 4 C s 252 -4.999099 10 C s 281 2.865072 11 C s 169 -2.840688 7 C s 195 -2.597557 8 C px 283 2.533902 11 C py 112 -2.456019 4 C dxy Vector 405 Occ=0.000000D+00 E= 4.001043D+00 MO Center= -4.3D-01, 3.1D-02, -5.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.239547 4 C s 126 -4.184952 5 C s 122 2.284006 5 C s 169 2.245388 7 C s 145 2.122342 5 C dzz 269 -2.100697 10 C dyy 238 -2.059653 9 C dxy 194 1.695843 8 C s 282 1.669522 11 C px 131 1.621510 5 C px Vector 406 Occ=0.000000D+00 E= 4.015179D+00 MO Center= -1.1D+00, -3.9D-02, -2.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.707727 11 C s 132 3.346960 5 C py 195 2.381294 8 C px 426 2.243995 16 N s 98 -2.097152 4 C px 430 -2.104054 16 N s 39 -2.064921 2 N s 128 1.981929 5 C py 43 1.727405 2 N s 223 -1.568103 9 C s Vector 407 Occ=0.000000D+00 E= 4.030631D+00 MO Center= -3.3D-01, 2.6D-01, -4.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.613758 8 C s 126 -5.650906 5 C s 223 -5.594125 9 C s 252 4.646015 10 C s 128 -3.279631 5 C py 296 2.532984 11 C dxy 254 2.418400 10 C py 112 2.382133 4 C dxy 144 -2.367446 5 C dyz 269 -2.068205 10 C dyy Vector 408 Occ=0.000000D+00 E= 4.079572D+00 MO Center= -4.2D-01, -2.0D-01, -6.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.320480 7 C s 194 -2.830322 8 C s 238 -2.812991 9 C dxy 147 -2.538439 6 H s 269 -2.436238 10 C dyy 169 -2.356828 7 C s 397 2.101516 15 O s 142 -1.942681 5 C dxz 122 1.815548 5 C s 209 -1.810749 8 C dxy Vector 409 Occ=0.000000D+00 E= 4.083748D+00 MO Center= -3.2D-01, -4.9D-02, -3.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.027555 11 C s 296 3.087728 11 C dxy 112 3.056513 4 C dxy 238 2.988930 9 C dxy 196 2.817109 8 C py 252 -2.820335 10 C s 97 -2.639202 4 C s 10 -2.324317 1 O s 427 -2.327527 16 N px 225 -2.121919 9 C py Vector 410 Occ=0.000000D+00 E= 4.114284D+00 MO Center= 6.2D-01, -1.2D+00, 6.7D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.377903 7 C s 169 2.446917 7 C s 281 2.315126 11 C s 194 -2.155163 8 C s 254 1.997439 10 C py 130 -1.781293 5 C s 97 -1.636887 4 C s 267 1.461238 10 C dxy 133 1.431886 5 C pz 99 -1.400334 4 C py Vector 411 Occ=0.000000D+00 E= 4.141605D+00 MO Center= 3.4D-01, -2.3D-01, 5.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.072122 10 C s 238 -2.796467 9 C dxy 169 -2.269485 7 C s 281 -2.280538 11 C s 254 -2.018522 10 C py 241 -1.947679 9 C dyz 397 1.812391 15 O s 93 1.652881 4 C s 111 1.642620 4 C dxx 194 1.588820 8 C s Vector 412 Occ=0.000000D+00 E= 4.158551D+00 MO Center= -9.8D-01, -6.4D-02, -1.2D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.145568 11 C s 97 -4.430504 4 C s 223 -3.591403 9 C s 194 2.324417 8 C s 128 2.290965 5 C py 98 -2.180570 4 C px 277 -1.935896 11 C s 144 1.912939 5 C dyz 535 1.861335 22 H s 169 -1.800326 7 C s Vector 413 Occ=0.000000D+00 E= 4.170657D+00 MO Center= -4.5D-01, -3.1D-01, -7.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.500914 11 C s 254 3.153563 10 C py 535 2.675008 22 H s 296 2.628839 11 C dxy 223 -2.326562 9 C s 169 -2.243114 7 C s 194 -1.900261 8 C s 224 -1.863936 9 C px 298 -1.746603 11 C dyy 299 1.624452 11 C dyz Vector 414 Occ=0.000000D+00 E= 4.211375D+00 MO Center= -3.3D-01, 3.9D-03, -4.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.537391 5 C s 223 -6.635649 9 C s 195 4.781599 8 C px 194 4.380908 8 C s 224 4.374343 9 C px 277 -3.624745 11 C s 269 3.599432 10 C dyy 93 3.384919 4 C s 295 -3.187605 11 C dxx 98 3.146882 4 C px Vector 415 Occ=0.000000D+00 E= 4.245013D+00 MO Center= -3.5D-01, -2.6D-01, -7.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.555682 9 C s 281 4.470189 11 C s 535 4.063478 22 H s 252 -3.767671 10 C s 277 -3.470194 11 C s 298 -3.418816 11 C dyy 194 -3.221133 8 C s 296 2.434425 11 C dxy 219 -2.410006 9 C s 248 2.073653 10 C s Vector 416 Occ=0.000000D+00 E= 4.245892D+00 MO Center= -2.8D-01, 6.7D-02, -9.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.299104 11 C s 252 -6.810038 10 C s 223 6.664158 9 C s 126 -5.211206 5 C s 97 -3.534940 4 C s 277 -3.279377 11 C s 269 2.762074 10 C dyy 98 -2.670961 4 C px 282 -2.581452 11 C px 295 -2.262298 11 C dxx Vector 417 Occ=0.000000D+00 E= 4.276282D+00 MO Center= -2.6D-01, -1.3D-01, -1.1D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.535684 11 C s 426 -1.860679 16 N s 266 1.586419 10 C dxx 252 -1.552071 10 C s 223 -1.507329 9 C s 208 -1.378455 8 C dxx 167 -1.319257 7 C py 128 1.277710 5 C py 194 1.273409 8 C s 298 -1.264301 11 C dyy Vector 418 Occ=0.000000D+00 E= 4.289101D+00 MO Center= -1.2D+00, -1.3D-01, -1.9D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.519397 5 C s 252 -3.311221 10 C s 97 -3.186231 4 C s 430 2.694284 16 N s 165 2.647734 7 C s 169 2.186932 7 C s 296 -2.049788 11 C dxy 196 2.023576 8 C py 130 -1.780632 5 C s 166 1.760871 7 C px Vector 419 Occ=0.000000D+00 E= 4.296748D+00 MO Center= -5.4D-01, 2.5D-02, -1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 3.816309 22 H s 252 2.984621 10 C s 298 -2.989713 11 C dyy 169 2.809428 7 C s 209 2.790116 8 C dxy 296 2.578707 11 C dxy 127 -2.540000 5 C px 128 -2.441385 5 C py 190 2.218523 8 C s 97 2.183541 4 C s Vector 420 Occ=0.000000D+00 E= 4.307213D+00 MO Center= -3.5D-01, -2.4D-02, -1.0D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.885672 10 C s 194 -2.984286 8 C s 535 1.941725 22 H s 209 -1.856382 8 C dxy 296 1.623877 11 C dxy 248 -1.547926 10 C s 112 1.464425 4 C dxy 169 1.458563 7 C s 397 1.345977 15 O s 97 1.312506 4 C s Vector 421 Occ=0.000000D+00 E= 4.344189D+00 MO Center= -2.1D-01, -2.3D-01, -2.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -5.878779 11 C s 97 5.528176 4 C s 223 3.861135 9 C s 194 -2.384069 8 C s 252 -2.244984 10 C s 426 2.098298 16 N s 98 1.863332 4 C px 248 1.870903 10 C s 282 1.852655 11 C px 401 -1.824064 15 O s Vector 422 Occ=0.000000D+00 E= 4.359312D+00 MO Center= -6.5D-01, 7.0D-02, -4.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 10.913793 10 C s 223 -8.044011 9 C s 194 7.890258 8 C s 126 -7.707137 5 C s 281 -7.482637 11 C s 97 6.528438 4 C s 99 3.571212 4 C py 196 -3.527211 8 C py 225 3.537475 9 C py 127 -3.326514 5 C px Vector 423 Occ=0.000000D+00 E= 4.382034D+00 MO Center= 3.8D-01, 1.2D+00, 2.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 4.415892 23 H s 401 -3.348697 15 O s 224 2.963057 9 C px 254 -2.849391 10 C py 459 -2.252778 17 O s 397 -1.908024 15 O s 238 1.876089 9 C dxy 282 -1.683178 11 C px 252 -1.594558 10 C s 343 -1.503891 13 O s Vector 424 Occ=0.000000D+00 E= 4.397855D+00 MO Center= -2.9D-01, 1.9D-01, 4.9D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.075479 10 C s 194 -2.551598 8 C s 128 2.359786 5 C py 266 1.489223 10 C dxx 316 1.452696 12 N py 240 -1.394866 9 C dyy 169 1.366049 7 C s 14 -1.300861 1 O s 238 -1.258719 9 C dxy 372 1.224649 14 O s Vector 425 Occ=0.000000D+00 E= 4.432591D+00 MO Center= -7.3D-01, 1.4D-01, -1.2D+00, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.564117 5 C s 97 7.863204 4 C s 281 -3.887795 11 C s 99 3.567470 4 C py 165 -3.502741 7 C s 127 -3.365134 5 C px 194 3.162713 8 C s 169 -2.889890 7 C s 252 2.780754 10 C s 546 2.785840 23 H s Vector 426 Occ=0.000000D+00 E= 4.449874D+00 MO Center= -1.2D-01, 8.4D-01, -1.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -4.077856 10 C s 223 4.033675 9 C s 281 3.970017 11 C s 97 -3.140692 4 C s 269 -2.870407 10 C dyy 129 2.635508 5 C pz 194 -2.578400 8 C s 237 2.256881 9 C dxx 296 1.861228 11 C dxy 225 -1.795610 9 C py Vector 427 Occ=0.000000D+00 E= 4.458175D+00 MO Center= -1.0D+00, 5.4D-01, -3.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.381333 8 C s 223 -5.663935 9 C s 128 -5.336245 5 C py 97 -4.113383 4 C s 196 -3.598255 8 C py 225 3.225709 9 C py 99 -2.475809 4 C py 397 -2.336673 15 O s 252 2.271103 10 C s 238 -2.187527 9 C dxy Vector 428 Occ=0.000000D+00 E= 4.525000D+00 MO Center= -1.2D+00, 3.2D-01, -3.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.287120 5 C s 97 -7.033204 4 C s 194 -6.237621 8 C s 252 -5.225865 10 C s 196 4.988231 8 C py 129 4.399496 5 C pz 223 4.393411 9 C s 122 -3.610163 5 C s 127 3.626412 5 C px 99 -3.492166 4 C py Vector 429 Occ=0.000000D+00 E= 4.562261D+00 MO Center= -5.6D-01, -1.9D-03, -1.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.606625 8 C s 224 4.053774 9 C px 254 -3.485405 10 C py 223 -3.339282 9 C s 126 -3.298203 5 C s 98 -3.034256 4 C px 128 3.026305 5 C py 238 -2.974662 9 C dxy 195 2.561034 8 C px 283 -2.494290 11 C py Vector 430 Occ=0.000000D+00 E= 4.584921D+00 MO Center= 1.1D+00, -4.7D-01, 4.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.374195 5 C s 225 -3.957900 9 C py 196 3.280835 8 C py 281 -3.109639 11 C s 254 -2.822057 10 C py 224 2.766786 9 C px 267 2.734858 10 C dxy 316 -2.718097 12 N py 372 -2.168721 14 O s 343 2.150172 13 O s Vector 431 Occ=0.000000D+00 E= 4.615136D+00 MO Center= 5.0D-02, -1.1D-01, -5.2D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.852429 10 C s 97 3.789488 4 C s 254 3.073112 10 C py 238 2.751456 9 C dxy 282 2.755637 11 C px 283 2.569388 11 C py 126 2.531784 5 C s 269 2.435878 10 C dyy 224 -2.324965 9 C px 98 2.273859 4 C px Vector 432 Occ=0.000000D+00 E= 4.650116D+00 MO Center= 2.2D-01, -6.6D-01, 9.4D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 5.112018 11 C px 254 4.887112 10 C py 223 -3.930007 9 C s 97 3.531608 4 C s 112 3.146175 4 C dxy 98 3.047740 4 C px 283 2.861637 11 C py 99 -2.657184 4 C py 238 -2.667101 9 C dxy 397 2.438333 15 O s Vector 433 Occ=0.000000D+00 E= 4.713294D+00 MO Center= -2.1D-01, -7.1D-02, -2.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.469757 5 C s 281 7.531721 11 C s 194 -5.522282 8 C s 296 -5.072163 11 C dxy 252 -4.885287 10 C s 97 -4.408892 4 C s 209 3.171605 8 C dxy 122 -3.045560 5 C s 397 3.041447 15 O s 269 3.006682 10 C dyy Vector 434 Occ=0.000000D+00 E= 4.814876D+00 MO Center= -1.0D+00, -6.1D-01, -1.0D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.904769 5 C s 194 -3.289005 8 C s 97 -3.197168 4 C s 223 2.507378 9 C s 122 -2.466444 5 C s 238 2.319104 9 C dxy 169 2.277585 7 C s 209 2.205416 8 C dxy 269 2.135850 10 C dyy 281 2.136068 11 C s Vector 435 Occ=0.000000D+00 E= 4.842795D+00 MO Center= 7.8D-01, -1.5D-01, 8.5D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.678867 5 C s 535 3.888867 22 H s 298 -2.908133 11 C dyy 266 2.876104 10 C dxx 248 2.563021 10 C s 281 -2.400510 11 C s 296 2.277926 11 C dxy 430 2.265767 16 N s 277 -2.160185 11 C s 426 -2.027923 16 N s Vector 436 Occ=0.000000D+00 E= 4.879028D+00 MO Center= -1.2D+00, 1.7D-01, -2.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.078220 16 N s 126 -2.160774 5 C s 39 -1.960891 2 N s 296 1.880161 11 C dxy 114 1.843271 4 C dyy 535 1.801982 22 H s 211 -1.780015 8 C dyy 112 1.760621 4 C dxy 97 1.737727 4 C s 190 -1.662596 8 C s Vector 437 Occ=0.000000D+00 E= 4.932882D+00 MO Center= 7.3D-01, -1.5D-01, 1.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.229443 12 N s 426 -3.389196 16 N s 39 -2.077763 2 N s 112 1.793148 4 C dxy 269 -1.768116 10 C dyy 97 1.700538 4 C s 281 -1.673416 11 C s 196 1.658627 8 C py 296 1.665635 11 C dxy 194 1.620197 8 C s Vector 438 Occ=0.000000D+00 E= 4.970586D+00 MO Center= 1.4D+00, -1.7D-02, 5.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.818447 4 C s 195 1.609821 8 C px 223 -1.494866 9 C s 322 1.490189 12 N dyz 328 -1.453398 12 N dyz 224 1.313309 9 C px 310 1.232609 12 N s 426 1.217656 16 N s 253 -1.190566 10 C px 281 -1.162700 11 C s Vector 439 Occ=0.000000D+00 E= 4.984614D+00 MO Center= 3.7D-01, -1.0D+00, 1.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.335787 5 C s 281 -1.704752 11 C s 194 -1.066126 8 C s 254 -1.018653 10 C py 320 1.009159 12 N dxz 49 -0.938143 2 N dxz 55 0.905275 2 N dxz 98 0.856338 4 C px 326 -0.853741 12 N dxz 252 -0.811465 10 C s Vector 440 Occ=0.000000D+00 E= 4.998041D+00 MO Center= 1.1D+00, -9.1D-01, 3.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 2.062820 7 C s 281 -1.909426 11 C s 223 1.330514 9 C s 130 -1.266448 5 C s 320 1.186890 12 N dxz 254 -1.140425 10 C py 326 -1.120193 12 N dxz 224 1.023872 9 C px 43 0.869610 2 N s 133 0.810014 5 C pz Vector 441 Occ=0.000000D+00 E= 5.013902D+00 MO Center= -3.5D-01, 1.2D+00, 1.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.628209 5 C s 310 1.440604 12 N s 281 -1.293686 11 C s 39 1.166266 2 N s 98 1.135301 4 C px 223 -1.136060 9 C s 196 1.122696 8 C py 436 -1.119548 16 N dxz 442 1.057437 16 N dxz 252 -1.015062 10 C s Vector 442 Occ=0.000000D+00 E= 5.018115D+00 MO Center= -9.0D-01, -2.0D+00, -3.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.602378 2 N dyz 57 -1.468927 2 N dyz 97 -1.239696 4 C s 223 -1.086752 9 C s 126 0.946193 5 C s 113 -0.941115 4 C dxz 525 -0.880859 21 H s 54 0.783188 2 N dxy 99 -0.779721 4 C py 131 0.740096 5 C px Vector 443 Occ=0.000000D+00 E= 5.038139D+00 MO Center= -1.3D+00, 1.6D+00, -1.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 438 1.479829 16 N dyz 444 -1.368879 16 N dyz 194 1.335892 8 C s 128 1.149942 5 C py 43 -0.793915 2 N s 132 -0.771327 5 C py 210 0.766094 8 C dxz 441 0.755756 16 N dxy 208 -0.722464 8 C dxx 144 0.706252 5 C dyz Vector 444 Occ=0.000000D+00 E= 5.126489D+00 MO Center= 3.9D-01, -8.6D-01, 1.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.712156 4 C dxy 296 2.546527 11 C dxy 281 -2.429132 11 C s 39 2.199856 2 N s 126 -2.189088 5 C s 430 2.174534 16 N s 343 1.710506 13 O s 535 1.551260 22 H s 122 1.437720 5 C s 287 1.410695 11 C py Vector 445 Occ=0.000000D+00 E= 5.134967D+00 MO Center= -6.0D-01, 1.6D+00, 3.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.782857 5 C s 281 1.723359 11 C s 296 -1.573909 11 C dxy 112 -1.559515 4 C dxy 39 -1.317446 2 N s 454 -1.202900 17 O pz 14 1.096333 1 O s 287 -1.028330 11 C py 450 0.957901 17 O pz 535 -0.920652 22 H s Vector 446 Occ=0.000000D+00 E= 5.142170D+00 MO Center= 1.2D+00, -1.0D+00, 6.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.423841 5 C s 133 1.007072 5 C pz 194 0.952034 8 C s 372 0.843032 14 O s 367 -0.832070 14 O pz 426 -0.780002 16 N s 228 -0.773285 9 C px 316 0.760882 12 N py 9 0.743826 1 O pz 363 0.683032 14 O pz Vector 447 Occ=0.000000D+00 E= 5.148380D+00 MO Center= 1.2D+00, -8.7D-01, 4.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 1.299778 17 O s 39 1.140183 2 N s 257 1.136832 10 C px 426 -1.114797 16 N s 126 1.103184 5 C s 267 -1.072666 10 C dxy 250 1.029492 10 C py 97 -0.970736 4 C s 430 -0.943196 16 N s 338 0.908066 13 O pz Vector 448 Occ=0.000000D+00 E= 5.155154D+00 MO Center= 2.0D+00, -9.5D-01, 7.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.592888 9 C s 39 1.229677 2 N s 426 -1.213951 16 N s 43 1.112491 2 N s 367 1.084181 14 O pz 250 1.003967 10 C py 194 0.983532 8 C s 267 -0.976324 10 C dxy 238 0.943576 9 C dxy 254 -0.901137 10 C py Vector 449 Occ=0.000000D+00 E= 5.160731D+00 MO Center= -1.2D+00, -5.7D-01, -5.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.248242 1 O s 44 -1.234113 2 N px 128 -1.112319 5 C py 103 -1.081048 4 C py 72 -1.030239 3 O s 43 -1.008720 2 N s 67 -0.962986 3 O pz 431 0.943183 16 N px 104 -0.855110 4 C pz 314 -0.844540 12 N s Vector 450 Occ=0.000000D+00 E= 5.164699D+00 MO Center= 5.6D-01, 3.2D-01, 2.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.693514 2 N s 296 2.485670 11 C dxy 112 2.187882 4 C dxy 314 1.735183 12 N s 128 -1.629623 5 C py 97 -1.619484 4 C s 343 -1.442828 13 O s 250 1.420380 10 C py 169 1.317413 7 C s 267 -1.304971 10 C dxy Vector 451 Occ=0.000000D+00 E= 5.174936D+00 MO Center= -2.0D+00, 3.1D-01, -7.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.046796 7 C s 483 0.936610 18 O pz 223 0.913028 9 C s 147 0.906313 6 H s 316 -0.829553 12 N py 343 0.789511 13 O s 479 -0.744519 18 O pz 127 0.727534 5 C px 515 -0.660837 20 H s 67 0.657344 3 O pz Vector 452 Occ=0.000000D+00 E= 5.179275D+00 MO Center= 7.9D-01, 7.9D-01, 5.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -2.880452 16 N s 223 2.771524 9 C s 126 2.455197 5 C s 238 2.343530 9 C dxy 252 -2.272310 10 C s 195 -1.998358 8 C px 169 -1.830489 7 C s 267 -1.698355 10 C dxy 250 1.684575 10 C py 224 -1.637843 9 C px Vector 453 Occ=0.000000D+00 E= 5.188819D+00 MO Center= -6.8D-01, -1.6D-01, -3.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 -1.996990 11 C dxy 238 1.918390 9 C dxy 169 -1.762689 7 C s 130 1.677958 5 C s 223 1.681911 9 C s 343 1.588689 13 O s 209 1.520262 8 C dxy 269 1.458219 10 C dyy 316 -1.449905 12 N py 165 1.380035 7 C s Vector 454 Occ=0.000000D+00 E= 5.204254D+00 MO Center= -6.5D-01, -7.8D-01, -3.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.723851 5 C s 72 2.827795 3 O s 44 2.304667 2 N px 43 -2.195492 2 N s 122 -1.568602 5 C s 343 1.447933 13 O s 431 1.390195 16 N px 228 1.344569 9 C px 102 -1.329537 4 C px 194 -1.285999 8 C s Vector 455 Occ=0.000000D+00 E= 5.215441D+00 MO Center= -8.0D-01, 8.7D-01, -6.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.691324 16 N s 169 3.173405 7 C s 126 -2.792940 5 C s 488 -2.565942 18 O s 199 2.502800 8 C px 130 -2.185163 5 C s 343 2.031634 13 O s 287 -1.952677 11 C py 257 1.916362 10 C px 316 -1.844098 12 N py Vector 456 Occ=0.000000D+00 E= 5.228091D+00 MO Center= -4.7D-01, -8.7D-01, -1.1D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.561325 2 N s 169 3.308269 7 C s 102 2.382621 4 C px 130 -1.953011 5 C s 343 1.864297 13 O s 72 -1.783229 3 O s 39 -1.754030 2 N s 316 -1.685218 12 N py 133 1.649336 5 C pz 535 1.521752 22 H s Vector 457 Occ=0.000000D+00 E= 5.233092D+00 MO Center= -2.0D-02, -6.6D-01, -2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -3.500137 3 O s 44 -3.276593 2 N px 14 3.182132 1 O s 132 3.081958 5 C py 343 2.725581 13 O s 286 -2.458982 11 C px 488 2.463701 18 O s 316 -2.254577 12 N py 45 2.161732 2 N py 430 -1.972555 16 N s Vector 458 Occ=0.000000D+00 E= 5.259199D+00 MO Center= 1.2D+00, -3.1D-01, 6.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -3.942448 14 O s 430 -3.956377 16 N s 14 3.618057 1 O s 316 -3.273282 12 N py 314 3.171109 12 N s 459 3.044057 17 O s 43 -2.876209 2 N s 286 -2.702197 11 C px 44 -2.418059 2 N px 200 2.260541 8 C py Vector 459 Occ=0.000000D+00 E= 5.271696D+00 MO Center= 3.6D-01, 9.6D-01, 2.1D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.333974 8 C s 314 -2.966545 12 N s 459 2.775973 17 O s 430 -2.757808 16 N s 372 2.432459 14 O s 126 -2.398818 5 C s 224 2.250930 9 C px 43 2.175717 2 N s 14 -1.758489 1 O s 195 1.725758 8 C px Vector 460 Occ=0.000000D+00 E= 5.280905D+00 MO Center= -1.7D+00, 1.4D+00, -7.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 4.643446 18 O s 430 -3.683625 16 N s 431 3.544080 16 N px 132 2.511532 5 C py 43 2.195421 2 N s 459 -2.066340 17 O s 72 -2.002732 3 O s 199 -1.906881 8 C px 228 1.846672 9 C px 433 1.629855 16 N pz Vector 461 Occ=0.000000D+00 E= 5.294258D+00 MO Center= -1.3D+00, -1.3D+00, -8.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.191765 2 N s 72 -3.608941 3 O s 126 3.420267 5 C s 223 -2.522138 9 C s 44 -2.334123 2 N px 102 2.144902 4 C px 296 1.890035 11 C dxy 114 1.715075 4 C dyy 426 1.718976 16 N s 535 1.688564 22 H s Vector 462 Occ=0.000000D+00 E= 5.374443D+00 MO Center= 4.2D-01, -6.9D-01, 1.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.128003 5 C s 310 -5.895196 12 N s 39 -5.469212 2 N s 281 4.027602 11 C s 426 -3.540833 16 N s 223 3.463760 9 C s 122 -3.185956 5 C s 269 2.827971 10 C dyy 277 -2.638706 11 C s 248 2.260195 10 C s Vector 463 Occ=0.000000D+00 E= 5.518248D+00 MO Center= -6.6D-01, -6.0D-01, -1.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.847448 2 N s 426 -7.754139 16 N s 223 5.843686 9 C s 310 -4.288616 12 N s 225 -3.926722 9 C py 196 3.734259 8 C py 99 3.712174 4 C py 254 -2.768951 10 C py 253 2.636209 10 C px 43 -2.482217 2 N s Vector 464 Occ=0.000000D+00 E= 5.533363D+00 MO Center= 4.2D-01, 7.0D-01, 3.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -8.522756 16 N s 310 8.383882 12 N s 253 -4.232279 10 C px 281 -3.819783 11 C s 194 3.591785 8 C s 39 -2.906092 2 N s 196 2.616057 8 C py 224 2.569846 9 C px 97 2.367702 4 C s 248 -2.314115 10 C s Vector 465 Occ=0.000000D+00 E= 5.586260D+00 MO Center= 5.3D-01, -3.7D-01, 2.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.107790 7 C s 252 2.620008 10 C s 253 -2.546639 10 C px 126 -2.269447 5 C s 281 -2.176854 11 C s 97 2.077196 4 C s 223 -1.944598 9 C s 225 1.910604 9 C py 311 -1.893751 12 N px 54 1.862816 2 N dxy Vector 466 Occ=0.000000D+00 E= 5.596108D+00 MO Center= 3.5D-01, -5.3D-02, 2.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 2.478317 12 N dxy 267 2.450917 10 C dxy 223 -1.985553 9 C s 310 1.673324 12 N s 112 -1.620472 4 C dxy 128 1.464106 5 C py 253 -1.401712 10 C px 54 -1.340599 2 N dxy 426 -1.125425 16 N s 440 1.127039 16 N dxx Vector 467 Occ=0.000000D+00 E= 5.651988D+00 MO Center= -1.4D+00, 1.0D+00, -1.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 2.841766 16 N dxy 430 -2.563045 16 N s 196 2.516112 8 C py 281 -2.389310 11 C s 428 2.367484 16 N py 195 -2.276569 8 C px 209 -2.007873 8 C dxy 54 1.946991 2 N dxy 223 1.843370 9 C s 99 1.746808 4 C py Vector 468 Occ=0.000000D+00 E= 5.664966D+00 MO Center= 8.9D-01, -1.4D+00, 3.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.628295 10 C px 223 2.607414 9 C s 112 -2.051604 4 C dxy 311 2.038453 12 N px 252 -1.790027 10 C s 41 1.678702 2 N py 54 1.673254 2 N dxy 99 1.660824 4 C py 249 1.415673 10 C px 324 -1.400482 12 N dxx Vector 469 Occ=0.000000D+00 E= 5.778823D+00 MO Center= 2.9D-02, 1.3D+00, 2.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.968154 5 C s 267 3.960409 10 C dxy 209 3.218562 8 C dxy 325 3.077319 12 N dxy 225 -2.841031 9 C py 97 -2.689124 4 C s 238 2.696392 9 C dxy 122 -2.317020 5 C s 196 2.204009 8 C py 212 2.184630 8 C dyz Vector 470 Occ=0.000000D+00 E= 5.798970D+00 MO Center= -1.2D-01, -1.4D+00, -1.3D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.218504 5 C s 112 -4.455105 4 C dxy 296 -3.683060 11 C dxy 267 -3.394538 10 C dxy 194 -2.900351 8 C s 122 -2.705421 5 C s 325 -2.636770 12 N dxy 277 2.248817 11 C s 115 -2.061337 4 C dyz 56 1.949812 2 N dyy Vector 471 Occ=0.000000D+00 E= 5.987560D+00 MO Center= 8.4D-01, 2.2D+00, 7.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 4.149399 9 C py 252 4.063305 10 C s 196 -3.494663 8 C py 426 2.582224 16 N s 223 -2.322012 9 C s 401 -2.296701 15 O s 126 -2.236466 5 C s 546 2.083222 23 H s 253 -2.066168 10 C px 254 2.003016 10 C py Vector 472 Occ=0.000000D+00 E= 6.236240D+00 MO Center= -1.7D-01, 2.2D+00, 4.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.421756 8 C s 223 -1.917994 9 C s 252 1.895544 10 C s 224 1.840338 9 C px 238 -1.800491 9 C dxy 426 1.671066 16 N s 195 1.515750 8 C px 196 -1.446490 8 C py 221 -1.380997 9 C py 395 -1.354668 15 O py Vector 473 Occ=0.000000D+00 E= 6.337286D+00 MO Center= -2.7D-01, 1.9D+00, 3.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 2.796770 8 C dxy 238 2.287330 9 C dxy 252 -2.239761 10 C s 430 -1.871491 16 N s 281 1.601317 11 C s 441 -1.573445 16 N dxy 223 1.539571 9 C s 210 1.525425 8 C dxz 424 -1.410468 16 N py 237 -1.349211 9 C dxx Vector 474 Occ=0.000000D+00 E= 6.373832D+00 MO Center= 1.1D-02, -1.5D+00, 4.0D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 2.274870 9 C dxy 269 2.274286 10 C dyy 223 2.084340 9 C s 112 -2.070139 4 C dxy 194 -2.068009 8 C s 126 2.014270 5 C s 39 1.996389 2 N s 277 -1.755540 11 C s 122 -1.665354 5 C s 209 1.599828 8 C dxy Vector 475 Occ=0.000000D+00 E= 6.393422D+00 MO Center= 1.7D+00, -1.1D+00, 5.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 269 2.137872 10 C dyy 327 -1.891175 12 N dyy 126 1.849198 5 C s 97 -1.511468 4 C s 43 1.397704 2 N s 310 1.383166 12 N s 314 -1.349321 12 N s 307 -1.336243 12 N px 366 1.210723 14 O py 238 1.203605 9 C dxy Vector 476 Occ=0.000000D+00 E= 6.479078D+00 MO Center= -1.8D+00, 1.9D+00, -1.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.856864 16 N px 481 1.749553 18 O px 488 1.440191 18 O s 440 -1.380715 16 N dxx 498 1.339181 18 O dxx 459 -1.137428 17 O s 223 1.035505 9 C s 500 0.968673 18 O dxz 196 -0.961736 8 C py 477 -0.929977 18 O px Vector 477 Occ=0.000000D+00 E= 6.507696D+00 MO Center= 4.1D-02, -1.5D+00, 4.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.479166 2 N px 98 -1.359885 4 C px 308 1.291417 12 N py 325 1.218395 12 N dxy 254 -1.096428 10 C py 14 -1.072743 1 O s 40 1.065403 2 N px 126 -1.051643 5 C s 65 1.015128 3 O px 282 -1.018647 11 C px Vector 478 Occ=0.000000D+00 E= 6.522371D+00 MO Center= 1.6D+00, -1.1D+00, 5.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 1.932395 12 N py 325 1.885073 12 N dxy 281 -1.744914 11 C s 254 -1.699894 10 C py 126 1.463563 5 C s 312 1.207162 12 N py 337 1.182908 13 O py 98 1.173484 4 C px 36 -1.119585 2 N px 267 1.122882 10 C dxy Vector 479 Occ=0.000000D+00 E= 6.858511D+00 MO Center= -7.0D-01, -3.5D+00, -1.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.183526 1 O dxz 22 0.826001 1 O dyz 223 0.637089 9 C s 26 -0.577570 1 O dxz 18 -0.545149 1 O dxx 80 -0.520359 3 O dyz 126 0.502190 5 C s 23 0.497178 1 O dzz 97 -0.454636 4 C s 169 -0.433470 7 C s Vector 480 Occ=0.000000D+00 E= 6.864399D+00 MO Center= 3.2D+00, -7.9D-01, 1.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 1.154504 14 O dxz 380 0.932668 14 O dyz 310 0.804537 12 N s 351 0.703829 13 O dyz 314 0.651114 12 N s 384 -0.571655 14 O dxz 97 0.510300 4 C s 349 -0.462880 13 O dxz 376 -0.454056 14 O dxx 386 -0.451086 14 O dyz Vector 481 Occ=0.000000D+00 E= 6.873875D+00 MO Center= -5.9D-01, 2.9D+00, 4.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.188732 17 O dxz 169 -0.718805 7 C s 126 0.696615 5 C s 407 0.696325 15 O dxz 471 -0.594009 17 O dxz 467 -0.577803 17 O dyz 409 -0.513317 15 O dyz 281 0.495056 11 C s 463 -0.444717 17 O dxx 133 -0.399137 5 C pz Vector 482 Occ=0.000000D+00 E= 6.893421D+00 MO Center= -8.9D-01, -1.5D+00, -3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.286820 3 O dyz 194 -0.772166 8 C s 128 0.697913 5 C py 86 -0.662889 3 O dyz 349 -0.624298 13 O dxz 22 0.524975 1 O dyz 98 -0.501394 4 C px 77 -0.485636 3 O dxy 254 -0.477595 10 C py 546 0.479505 23 H s Vector 483 Occ=0.000000D+00 E= 6.896930D+00 MO Center= 2.0D+00, -2.7D-01, 6.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.813980 11 C s 349 1.166342 13 O dxz 546 -0.816039 23 H s 169 0.806776 7 C s 80 0.790009 3 O dyz 253 0.671443 10 C px 351 -0.670012 13 O dyz 378 0.646080 14 O dxz 252 -0.639626 10 C s 401 0.642687 15 O s Vector 484 Occ=0.000000D+00 E= 6.902250D+00 MO Center= -2.2D+00, 1.6D+00, -3.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.313717 7 C s 496 -1.215784 18 O dyz 223 1.047135 9 C s 252 -0.950128 10 C s 97 -0.773900 4 C s 130 -0.756428 5 C s 148 0.701692 6 H s 131 0.681065 5 C px 281 0.656045 11 C s 502 0.627161 18 O dyz Vector 485 Occ=0.000000D+00 E= 6.962657D+00 MO Center= 2.2D+00, -4.2D-01, 7.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -2.212403 12 N s 126 2.011427 5 C s 43 -1.405125 2 N s 252 1.392559 10 C s 257 0.993251 10 C px 535 0.899387 22 H s 296 0.814820 11 C dxy 169 -0.780968 7 C s 165 -0.740747 7 C s 223 -0.738414 9 C s Vector 486 Occ=0.000000D+00 E= 6.971547D+00 MO Center= 3.8D-01, -2.6D+00, 1.7D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.338416 2 N s 281 2.343753 11 C s 253 1.611350 10 C px 97 -1.274612 4 C s 194 -1.259560 8 C s 252 -1.199040 10 C s 314 -1.046034 12 N s 254 1.038292 10 C py 310 -0.977437 12 N s 169 0.929985 7 C s Vector 487 Occ=0.000000D+00 E= 6.999977D+00 MO Center= 2.3D+00, -7.8D-01, 8.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.765937 11 C s 223 -2.309860 9 C s 97 -1.572576 4 C s 128 1.511680 5 C py 312 -1.474581 12 N py 254 1.453139 10 C py 43 1.251093 2 N s 98 -1.239362 4 C px 339 1.054560 13 O s 195 1.047557 8 C px Vector 488 Occ=0.000000D+00 E= 7.024731D+00 MO Center= -2.0D+00, 1.9D+00, -2.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -2.379752 9 C s 165 2.325093 7 C s 430 2.197302 16 N s 169 1.750169 7 C s 195 1.745917 8 C px 98 1.473532 4 C px 99 -1.364697 4 C py 129 1.322539 5 C pz 199 1.171916 8 C px 426 1.136691 16 N s Vector 489 Occ=0.000000D+00 E= 7.036568D+00 MO Center= -1.2D+00, -1.4D+00, -3.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.938570 11 C s 98 -1.990144 4 C px 165 -1.732529 7 C s 254 1.739047 10 C py 196 -1.716155 8 C py 169 -1.509816 7 C s 194 1.442425 8 C s 129 -1.321903 5 C pz 41 -1.131716 2 N py 128 -1.132443 5 C py Vector 490 Occ=0.000000D+00 E= 7.041785D+00 MO Center= -1.7D+00, 1.8D+00, -1.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 2.384053 5 C py 223 1.997023 9 C s 169 -1.536084 7 C s 99 1.492235 4 C py 194 -1.488950 8 C s 196 1.452204 8 C py 225 -1.392453 9 C py 430 -1.388665 16 N s 254 -1.262177 10 C py 496 1.056562 18 O dyz Vector 491 Occ=0.000000D+00 E= 7.052410D+00 MO Center= -1.1D+00, -2.7D+00, -4.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.636077 5 C py 196 1.167428 8 C py 281 -1.074497 11 C s 22 -0.986556 1 O dyz 254 -0.925678 10 C py 97 0.891042 4 C s 194 -0.881963 8 C s 225 -0.751545 9 C py 169 0.667361 7 C s 28 0.659977 1 O dyz Vector 492 Occ=0.000000D+00 E= 7.055932D+00 MO Center= 2.7D+00, -6.4D-01, 9.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 380 1.016516 14 O dyz 349 0.824764 13 O dxz 351 0.780767 13 O dyz 386 -0.735300 14 O dyz 328 -0.710306 12 N dyz 378 -0.707613 14 O dxz 281 0.640463 11 C s 355 -0.573724 13 O dxz 357 -0.569480 13 O dyz 377 -0.516640 14 O dxy Vector 493 Occ=0.000000D+00 E= 7.074550D+00 MO Center= -1.3D+00, 2.4D+00, 9.1D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 -0.914407 18 O dxz 467 0.891943 17 O dyz 169 0.637823 7 C s 409 -0.606341 15 O dyz 500 0.601936 18 O dxz 473 -0.587811 17 O dyz 165 0.485809 7 C s 429 -0.485738 16 N pz 197 0.469083 8 C pz 497 -0.470546 18 O dzz Vector 494 Occ=0.000000D+00 E= 7.086584D+00 MO Center= -8.9D-01, -2.5D+00, -2.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -1.033233 7 C s 78 0.985120 3 O dxz 22 0.835124 1 O dyz 281 0.803431 11 C s 223 -0.763961 9 C s 165 -0.673490 7 C s 20 -0.657592 1 O dxz 84 -0.660348 3 O dxz 133 -0.618085 5 C pz 42 0.569292 2 N pz Vector 495 Occ=0.000000D+00 E= 7.100831D+00 MO Center= 1.1D+00, 1.8D+00, 8.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.305772 11 C s 254 1.295225 10 C py 409 -1.131704 15 O dyz 223 -0.971493 9 C s 126 -0.934156 5 C s 169 -0.899360 7 C s 415 0.810505 15 O dyz 43 -0.776228 2 N s 283 0.775213 11 C py 97 -0.722210 4 C s Vector 496 Occ=0.000000D+00 E= 7.100920D+00 MO Center= 2.4D+00, -6.4D-02, 8.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 1.988644 10 C py 223 -1.621325 9 C s 281 1.404770 11 C s 351 1.104926 13 O dyz 380 -1.045356 14 O dyz 225 0.904861 9 C py 224 -0.875764 9 C px 357 -0.754432 13 O dyz 386 0.721427 14 O dyz 126 0.671039 5 C s Vector 497 Occ=0.000000D+00 E= 7.111933D+00 MO Center= -2.1D-01, 2.4D+00, 4.8D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 1.030406 15 O dxz 465 -0.750834 17 O dxz 413 -0.709707 15 O dxz 409 -0.641661 15 O dyz 494 0.642908 18 O dxz 223 0.588070 9 C s 500 -0.494476 18 O dxz 471 0.477107 17 O dxz 415 0.435143 15 O dyz 467 0.428194 17 O dyz Vector 498 Occ=0.000000D+00 E= 7.178117D+00 MO Center= 1.5D+00, -1.3D+00, 4.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.006372 5 C py 312 0.851796 12 N py 77 -0.765181 3 O dxy 254 -0.729421 10 C py 195 0.674701 8 C px 224 0.631041 9 C px 165 0.620735 7 C s 350 -0.598145 13 O dyy 98 -0.563962 4 C px 252 0.564340 10 C s Vector 499 Occ=0.000000D+00 E= 7.188326D+00 MO Center= 3.5D-01, -1.9D+00, 1.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.863050 11 C s 97 -1.594110 4 C s 283 1.179255 11 C py 126 1.151548 5 C s 252 -1.053214 10 C s 77 1.015387 3 O dxy 196 -1.018150 8 C py 99 -1.012068 4 C py 128 -0.943681 5 C py 296 -0.932058 11 C dxy Vector 500 Occ=0.000000D+00 E= 7.204784D+00 MO Center= -1.6D+00, 2.5D+00, 2.5D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.722665 8 C s 493 1.297307 18 O dxy 128 -1.185926 5 C py 464 -1.091770 17 O dxy 281 -0.971247 11 C s 499 -0.962572 18 O dxy 470 0.841887 17 O dxy 224 0.800072 9 C px 455 -0.775535 17 O s 98 0.723462 4 C px Vector 501 Occ=0.000000D+00 E= 7.269037D+00 MO Center= -8.1D-01, 2.6D+00, 3.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.334361 16 N s 455 -2.027719 17 O s 238 1.166091 9 C dxy 195 1.136389 8 C px 223 -0.917479 9 C s 126 0.876542 5 C s 43 0.856616 2 N s 314 0.838626 12 N s 209 0.806172 8 C dxy 474 0.806139 17 O dzz Vector 502 Occ=0.000000D+00 E= 7.315437D+00 MO Center= 7.9D-01, -7.1D-01, 4.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.295824 2 N s 310 1.906400 12 N s 169 1.601629 7 C s 43 1.546992 2 N s 311 -1.530376 12 N px 99 1.488261 4 C py 41 1.472292 2 N py 281 -1.383916 11 C s 430 1.385258 16 N s 253 -1.282241 10 C px Vector 503 Occ=0.000000D+00 E= 7.350739D+00 MO Center= 3.7D-01, -1.7D+00, 1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.476713 2 N s 310 -3.609316 12 N s 223 2.995980 9 C s 97 -2.978916 4 C s 99 2.887404 4 C py 253 2.499278 10 C px 41 1.989821 2 N py 43 1.900098 2 N s 282 -1.829377 11 C px 311 1.735486 12 N px Vector 504 Occ=0.000000D+00 E= 7.356565D+00 MO Center= -3.9D-01, 2.1D+00, 3.4D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 3.610391 16 N s 426 3.486392 16 N s 310 -3.169881 12 N s 194 -3.034226 8 C s 281 2.607580 11 C s 253 2.380760 10 C px 397 2.349155 15 O s 428 -2.169140 16 N py 195 1.895135 8 C px 196 -1.706714 8 C py Vector 505 Occ=0.000000D+00 E= 7.486349D+00 MO Center= 5.4D-01, 2.0D+00, 6.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.099698 15 O s 426 -4.781462 16 N s 225 -4.709152 9 C py 252 -4.480116 10 C s 196 3.611225 8 C py 398 -2.468539 15 O px 219 -2.437739 9 C s 223 2.393138 9 C s 240 -2.303142 9 C dyy 126 2.238632 5 C s Vector 506 Occ=0.000000D+00 E= 7.513157D+00 MO Center= 5.5D-01, 1.4D+00, 5.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 4.881639 15 O s 223 3.832302 9 C s 225 -3.812333 9 C py 126 3.606678 5 C s 281 3.350165 11 C s 253 3.114469 10 C px 194 -2.901494 8 C s 252 -2.773991 10 C s 196 2.715326 8 C py 219 -2.111128 9 C s Vector 507 Occ=0.000000D+00 E= 7.521537D+00 MO Center= -6.8D-01, -1.8D+00, -1.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.239009 2 N s 68 3.021823 3 O s 281 -2.211436 11 C s 368 2.182086 14 O s 10 2.104950 1 O s 484 -1.682201 18 O s 312 1.661909 12 N py 69 1.472038 3 O px 430 -1.467011 16 N s 41 1.395161 2 N py Vector 508 Occ=0.000000D+00 E= 7.528514D+00 MO Center= 1.3D+00, -5.8D-01, 5.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 3.327478 14 O s 314 2.288867 12 N s 10 -1.801812 1 O s 484 -1.755289 18 O s 43 -1.638927 2 N s 430 -1.594592 16 N s 370 1.582684 14 O py 311 -1.529557 12 N px 253 -1.467081 10 C px 254 -1.369204 10 C py Vector 509 Occ=0.000000D+00 E= 7.546838D+00 MO Center= 1.2D+00, 3.7D-01, 6.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 3.734337 13 O s 312 -3.368832 12 N py 254 3.272756 10 C py 455 -2.839139 17 O s 10 2.733710 1 O s 368 -2.745949 14 O s 225 2.146609 9 C py 223 -1.975638 9 C s 196 -1.891571 8 C py 397 -1.584925 15 O s Vector 510 Occ=0.000000D+00 E= 7.571383D+00 MO Center= -4.5D-02, -7.7D-01, 9.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.115144 9 C s 281 -4.600536 11 C s 68 -3.834728 3 O s 10 3.372330 1 O s 98 3.288332 4 C px 312 3.183727 12 N py 339 -3.139290 13 O s 40 -3.059519 2 N px 254 -2.632309 10 C py 368 2.605548 14 O s Vector 511 Occ=0.000000D+00 E= 7.582893D+00 MO Center= -1.4D+00, 5.4D-01, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.375288 5 C s 223 -4.644644 9 C s 455 4.227687 17 O s 484 -4.247886 18 O s 195 3.879080 8 C px 98 3.700714 4 C px 427 -3.716388 16 N px 281 -3.660365 11 C s 10 3.482891 1 O s 68 -3.116771 3 O s Vector 512 Occ=0.000000D+00 E= 7.667414D+00 MO Center= -2.6D-02, 2.6D+00, 5.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -2.902916 16 N s 194 2.807767 8 C s 484 -2.802919 18 O s 427 -2.267223 16 N px 126 2.113060 5 C s 238 1.856013 9 C dxy 196 1.836818 8 C py 223 -1.774687 9 C s 455 1.675079 17 O s 545 -1.574826 23 H s Vector 513 Occ=0.000000D+00 E= 7.692085D+00 MO Center= 9.7D-01, 2.3D+00, 8.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.216716 9 C px 195 2.692604 8 C px 399 2.397454 15 O py 412 -2.375119 15 O dxy 401 -2.363077 15 O s 545 -2.195903 23 H s 194 1.916686 8 C s 551 -1.822982 23 H px 406 1.780991 15 O dxy 223 -1.753017 9 C s Vector 514 Occ=0.000000D+00 E= 8.770456D+00 MO Center= 6.9D-01, -4.9D-01, 2.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.450234 11 C s 252 3.617923 10 C s 248 3.462037 10 C s 97 3.440854 4 C s 219 2.901699 9 C s 314 -2.692568 12 N s 281 2.380583 11 C s 93 2.309144 4 C s 223 2.222823 9 C s 169 2.149404 7 C s Vector 515 Occ=0.000000D+00 E= 8.811016D+00 MO Center= 1.7D-01, 2.9D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.241861 9 C s 194 4.072588 8 C s 223 3.414911 9 C s 97 -3.043163 4 C s 190 2.919734 8 C s 277 -2.727928 11 C s 93 -2.578085 4 C s 430 -2.312465 16 N s 43 2.257654 2 N s 236 -2.112196 9 C dzz Vector 516 Occ=0.000000D+00 E= 8.939162D+00 MO Center= -2.0D-01, 1.5D-02, -4.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.479486 10 C s 165 5.195800 7 C s 194 -3.729811 8 C s 190 -3.163996 8 C s 248 3.151090 10 C s 97 -3.131919 4 C s 126 -2.941601 5 C s 169 2.835926 7 C s 161 2.749143 7 C s 430 2.703350 16 N s Vector 517 Occ=0.000000D+00 E= 8.972873D+00 MO Center= -7.2D-01, -7.3D-02, -1.3D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.897315 7 C s 126 -5.649745 5 C s 169 5.641341 7 C s 161 3.976652 7 C s 252 -3.663951 10 C s 130 -2.481496 5 C s 97 2.339423 4 C s 173 -2.343410 7 C dxx 176 -2.341012 7 C dyy 179 -2.339138 7 C dxx Vector 518 Occ=0.000000D+00 E= 9.011530D+00 MO Center= -1.2D+00, -6.5D-02, -1.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.673684 5 C s 122 4.220615 5 C s 169 4.161822 7 C s 161 3.413113 7 C s 140 -3.005963 5 C dxx 143 -2.953893 5 C dyy 145 -2.862316 5 C dzz 139 -2.751249 5 C dzz 134 -2.705572 5 C dxx 137 -2.694065 5 C dyy Vector 519 Occ=0.000000D+00 E= 9.037670D+00 MO Center= -4.7D-02, 2.1D-01, 7.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.450625 8 C s 223 -7.041347 9 C s 97 -4.484331 4 C s 281 3.581417 11 C s 190 2.927653 8 C s 252 2.657851 10 C s 93 -2.642961 4 C s 219 -2.613320 9 C s 126 -2.427222 5 C s 277 2.170783 11 C s Vector 520 Occ=0.000000D+00 E= 9.137488D+00 MO Center= 3.4D-01, -5.9D-01, 1.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.956312 11 C s 97 7.391829 4 C s 252 6.871193 10 C s 223 -5.375480 9 C s 126 -5.083162 5 C s 194 4.573750 8 C s 277 -3.091746 11 C s 93 2.428946 4 C s 248 2.249682 10 C s 300 1.858767 11 C dzz Vector 521 Occ=0.000000D+00 E= 1.283871D+01 MO Center= 7.4D-01, -1.2D+00, 2.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 -5.333924 12 N s 39 5.204548 2 N s 306 -4.700308 12 N s 35 4.635519 2 N s 318 2.261058 12 N dxx 323 2.263623 12 N dzz 321 2.240174 12 N dyy 52 -2.225578 2 N dzz 47 -2.213620 2 N dxx 50 -2.223444 2 N dyy Vector 522 Occ=0.000000D+00 E= 1.285172D+01 MO Center= 7.0D-01, -6.0D-01, 3.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.418609 12 N s 306 4.678933 12 N s 39 4.540104 2 N s 35 3.927785 2 N s 426 -3.175633 16 N s 422 -2.734305 16 N s 318 -2.264560 12 N dxx 323 -2.267565 12 N dzz 321 -2.247171 12 N dyy 327 -1.922991 12 N dyy Vector 523 Occ=0.000000D+00 E= 1.287997D+01 MO Center= -1.3D+00, 1.2D+00, -9.1D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.452972 16 N s 422 5.832472 16 N s 39 3.697288 2 N s 434 -2.868162 16 N dxx 437 -2.876243 16 N dyy 439 -2.879947 16 N dzz 35 2.805074 2 N s 440 -2.501711 16 N dxx 445 -2.511562 16 N dzz 443 -2.469197 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.792767D+01 MO Center= 9.0D-01, -8.7D-01, 4.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -5.104994 12 N s 43 4.901390 2 N s 364 -3.513552 14 O s 335 -3.403629 13 O s 339 -3.411670 13 O s 64 3.376410 3 O s 368 -3.329587 14 O s 6 3.299260 1 O s 343 3.297033 13 O s 10 3.268928 1 O s Vector 525 Occ=0.000000D+00 E= 1.795309D+01 MO Center= -6.0D-01, 2.2D+00, 3.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.217911 16 N s 451 4.973685 17 O s 455 4.896200 17 O s 459 -4.289448 17 O s 480 3.940901 18 O s 484 3.790974 18 O s 314 -3.671239 12 N s 488 -3.512613 18 O s 397 -2.725109 15 O s 223 -2.702147 9 C s Vector 526 Occ=0.000000D+00 E= 1.796385D+01 MO Center= 5.2D-01, -1.8D+00, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.023425 2 N s 314 5.607917 12 N s 64 4.071120 3 O s 68 4.005229 3 O s 6 3.977234 1 O s 10 3.973691 1 O s 14 -3.855873 1 O s 335 3.531992 13 O s 339 3.514339 13 O s 72 -3.444760 3 O s Vector 527 Occ=0.000000D+00 E= 1.802912D+01 MO Center= 8.3D-02, 2.0D+00, 4.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.512856 15 O s 393 5.733036 15 O s 430 5.385865 16 N s 488 -4.633910 18 O s 484 4.343542 18 O s 480 4.056556 18 O s 223 3.685233 9 C s 314 2.820489 12 N s 252 -2.658389 10 C s 405 -2.607287 15 O dxx Vector 528 Occ=0.000000D+00 E= 1.814265D+01 MO Center= 1.4D+00, -1.4D+00, 4.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 -5.863231 13 O s 372 5.740937 14 O s 14 5.421966 1 O s 316 4.726155 12 N py 72 -4.585261 3 O s 339 4.534150 13 O s 368 -4.548228 14 O s 10 -4.105689 1 O s 335 3.989892 13 O s 364 -3.926521 14 O s Vector 529 Occ=0.000000D+00 E= 1.815411D+01 MO Center= 2.9D-01, -1.5D+00, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -6.151789 3 O s 14 5.976014 1 O s 343 5.132532 13 O s 372 -5.040579 14 O s 68 4.696076 3 O s 10 -4.575064 1 O s 316 -4.523348 12 N py 44 -4.400301 2 N px 64 3.838195 3 O s 339 -3.805845 13 O s Vector 530 Occ=0.000000D+00 E= 1.818380D+01 MO Center= -1.3D+00, 2.4D+00, 1.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.067921 17 O s 488 -6.802037 18 O s 455 -6.226280 17 O s 484 5.408254 18 O s 451 -4.911845 17 O s 480 4.331868 18 O s 431 -4.281199 16 N px 432 -3.671394 16 N py 397 -2.732328 15 O s 433 -2.633066 16 N pz Vector 531 Occ=0.000000D+00 E= 3.554618D+01 MO Center= -1.1D+00, -7.5D-02, -2.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.680773 7 C s 169 5.702932 7 C s 161 5.263440 7 C s 157 -4.290983 7 C s 126 3.252098 5 C s 184 -2.951622 7 C dzz 182 -2.851725 7 C dyy 179 -2.767852 7 C dxx 133 2.722099 5 C pz 178 -2.652804 7 C dzz Vector 532 Occ=0.000000D+00 E= 3.570029D+01 MO Center= 3.7D-01, -3.5D-01, 1.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.454232 11 C s 194 4.093461 8 C s 97 4.017881 4 C s 126 3.865149 5 C s 252 3.862138 10 C s 169 3.382802 7 C s 219 3.017789 9 C s 273 -2.675521 11 C s 281 2.621736 11 C s 248 2.188510 10 C s Vector 533 Occ=0.000000D+00 E= 3.615255D+01 MO Center= 4.2D-01, -2.9D-02, 2.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.192546 9 C s 277 -3.987005 11 C s 281 -3.465283 11 C s 223 3.379782 9 C s 215 -2.902335 9 C s 273 2.769096 11 C s 194 2.656088 8 C s 97 -2.221516 4 C s 190 2.105030 8 C s 237 -2.110081 9 C dxx Vector 534 Occ=0.000000D+00 E= 3.625325D+01 MO Center= -1.4D-02, 3.2D-01, -8.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.932165 10 C s 194 -6.174642 8 C s 126 4.052760 5 C s 165 -3.797977 7 C s 281 -3.413260 11 C s 190 -3.255277 8 C s 248 3.112632 10 C s 314 -3.067583 12 N s 186 2.866864 8 C s 244 -2.751748 10 C s Vector 535 Occ=0.000000D+00 E= 3.634921D+01 MO Center= -1.4D-01, -4.1D-01, -5.7D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.150979 4 C s 223 5.278724 9 C s 194 -4.877522 8 C s 252 -3.983611 10 C s 93 3.755774 4 C s 89 -3.278307 4 C s 281 -3.249162 11 C s 43 -3.092629 2 N s 114 -2.853703 4 C dyy 116 -2.355855 4 C dzz Vector 536 Occ=0.000000D+00 E= 3.669208D+01 MO Center= -1.8D-01, -1.0D-01, -2.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.332699 5 C s 252 -5.071472 10 C s 122 4.374083 5 C s 223 4.101788 9 C s 281 3.867115 11 C s 248 -3.795253 10 C s 165 -3.467371 7 C s 97 -3.384542 4 C s 118 -3.391670 5 C s 194 -3.247144 8 C s Vector 537 Occ=0.000000D+00 E= 3.684362D+01 MO Center= -2.6D-01, -6.6D-02, -1.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.440790 5 C s 97 4.076097 4 C s 194 3.833352 8 C s 165 -3.419693 7 C s 223 -3.187380 9 C s 93 3.129944 4 C s 281 -3.049454 11 C s 190 2.993516 8 C s 219 -2.816136 9 C s 43 -2.595508 2 N s Vector 538 Occ=0.000000D+00 E= 5.106835D+01 MO Center= 3.7D-02, -1.4D+00, 3.6D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.601404 2 N s 310 -4.718500 12 N s 35 4.163093 2 N s 31 -3.477940 2 N s 306 -3.028280 12 N s 302 2.509003 12 N s 426 -2.389305 16 N s 58 -2.180510 2 N dzz 56 -2.148734 2 N dyy 53 -2.123494 2 N dxx Vector 539 Occ=0.000000D+00 E= 5.113005D+01 MO Center= 7.0D-01, 6.9D-01, 4.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.300423 12 N s 426 -5.809094 16 N s 306 3.837546 12 N s 422 -3.387700 16 N s 302 -3.223255 12 N s 418 2.919977 16 N s 39 2.215705 2 N s 329 -2.045890 12 N dzz 324 -2.022601 12 N dxx 327 -1.966515 12 N dyy Vector 540 Occ=0.000000D+00 E= 5.139791D+01 MO Center= -6.3D-01, 1.7D-01, 1.3D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.875001 16 N s 39 5.747768 2 N s 310 3.678055 12 N s 422 3.626936 16 N s 418 -3.164453 16 N s 35 3.005864 2 N s 31 -2.618327 2 N s 306 2.313135 12 N s 440 -2.105006 16 N dxx 445 -2.109877 16 N dzz Vector 541 Occ=0.000000D+00 E= 6.771626D+01 MO Center= 1.2D+00, -1.4D+00, 4.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.925017 12 N s 43 -6.067999 2 N s 368 4.051620 14 O s 343 -3.970967 13 O s 339 3.700550 13 O s 10 -3.558327 1 O s 372 -3.399541 14 O s 68 -3.321483 3 O s 72 3.318412 3 O s 14 3.140761 1 O s Vector 542 Occ=0.000000D+00 E= 6.784279D+01 MO Center= 8.8D-02, 5.0D-01, 2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.967043 12 N s 430 -5.607662 16 N s 43 4.633302 2 N s 455 -3.569239 17 O s 459 3.440298 17 O s 343 -3.224572 13 O s 339 3.133543 13 O s 68 3.003971 3 O s 372 -2.859310 14 O s 484 -2.820915 18 O s Vector 543 Occ=0.000000D+00 E= 6.789840D+01 MO Center= -6.0D-01, 4.0D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.323670 16 N s 43 6.235323 2 N s 459 -4.034438 17 O s 455 3.996652 17 O s 314 3.671758 12 N s 14 -3.458604 1 O s 10 3.370552 1 O s 484 3.233406 18 O s 488 -3.141781 18 O s 451 2.736895 17 O s Vector 544 Occ=0.000000D+00 E= 6.823756D+01 MO Center= -3.3D-01, 2.1D+00, 3.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -6.685092 18 O s 397 6.429966 15 O s 484 5.381130 18 O s 430 4.748843 16 N s 223 4.340487 9 C s 393 3.716913 15 O s 389 -3.283128 15 O s 431 -3.216518 16 N px 480 3.187346 18 O s 252 -2.955424 10 C s Vector 545 Occ=0.000000D+00 E= 6.847836D+01 MO Center= 2.1D+00, -7.5D-01, 7.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 7.660591 13 O s 372 -7.552554 14 O s 316 -6.412098 12 N py 368 5.411373 14 O s 339 -5.369062 13 O s 14 -4.673496 1 O s 72 3.576705 3 O s 10 3.241789 1 O s 335 -3.124661 13 O s 364 3.099713 14 O s Vector 546 Occ=0.000000D+00 E= 6.855344D+01 MO Center= -3.8D-01, -2.3D+00, -1.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -8.163294 3 O s 14 8.056508 1 O s 44 -5.873246 2 N px 68 5.775250 3 O s 10 -5.585659 1 O s 343 4.606657 13 O s 372 -4.531317 14 O s 316 -4.197871 12 N py 64 3.147193 3 O s 339 -3.135751 13 O s Vector 547 Occ=0.000000D+00 E= 6.879152D+01 MO Center= -8.6D-01, 2.6D+00, 3.1D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.174451 17 O s 488 -6.719405 18 O s 455 -6.642082 17 O s 484 4.815198 18 O s 397 -4.631381 15 O s 431 -4.526805 16 N px 432 -4.240001 16 N py 451 -3.404730 17 O s 447 3.044033 17 O s 433 -2.877578 16 N pz center of mass -------------- x = 0.04670767 y = 0.00894390 z = 0.05104533 moments of inertia (a.u.) ------------------ 4062.499229575882 8.881916324650 -1057.976251036481 8.881916324650 3650.006270968705 -340.657950576829 -1057.976251036481 -340.657950576829 6386.898520503487 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 -0.301509 -0.970095 -0.970095 1.638680 1 0 1 0 0.288209 -0.617651 -0.617651 1.523512 1 0 0 1 -0.604312 -0.091667 -0.091667 -0.420979 2 2 0 0 -106.806998 -812.018770 -812.018770 1517.230543 2 1 1 0 0.757277 3.620679 3.620679 -6.484082 2 1 0 1 -10.127617 -280.070646 -280.070646 550.013674 2 0 2 0 -107.543325 -917.218975 -917.218975 1726.894625 2 0 1 1 -2.455710 -87.851059 -87.851059 173.246408 2 0 0 2 -75.631015 -223.442306 -223.442306 371.253596 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.979828 -6.942167 -0.207804 0.000334 -0.000493 -0.000001 2 N -2.144047 -4.992522 -0.796288 -0.000305 -0.000118 -0.000382 3 O -4.330100 -5.035785 -1.656007 0.000234 0.000175 0.000302 4 C -0.978955 -2.578742 -0.490782 -0.000636 0.001034 -0.000150 5 C -2.387104 -0.284933 -1.395998 0.000085 -0.000071 0.000425 6 H -4.363083 -0.430620 -0.845683 0.000077 0.000200 -0.000079 7 C -2.307307 -0.073374 -4.314018 0.000342 -0.000126 0.000123 8 C -1.289629 2.040620 -0.152315 -0.000712 -0.000620 -0.000364 9 C 1.199743 2.155534 0.825970 0.000444 0.000593 -0.000179 10 C 2.611373 -0.137814 0.948089 -0.000616 -0.000269 -0.000453 11 C 1.389517 -2.462315 0.479810 0.000598 -0.000184 0.000007 12 N 5.180389 -0.229846 1.769260 -0.000050 -0.000237 0.000248 13 O 6.422562 1.743988 1.906396 0.000725 0.000388 0.000064 14 O 6.099316 -2.337463 2.275338 -0.000109 -0.000349 -0.000015 15 O 2.119129 4.283636 1.721303 0.000036 -0.000298 -0.000024 16 N -2.812103 4.154057 -0.094707 0.000235 -0.000586 -0.000328 17 O -1.979370 6.247686 0.843185 -0.000099 0.000490 0.000340 18 O -4.996849 4.063876 -0.951533 0.000009 0.000204 -0.000003 19 H -3.185059 -1.726928 -5.166224 -0.000131 0.000209 0.000111 20 H -0.356868 0.061222 -4.967132 0.000138 0.000004 0.000157 21 H -3.335926 1.599465 -4.926906 -0.000124 -0.000166 0.000047 22 H 2.379296 -4.179896 0.943349 0.000012 -0.000207 0.000153 23 H 0.665941 5.534417 1.542204 -0.000485 0.000426 0.000001 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.11 | 199.58 | ---------------------------------------- | WALL | 0.11 | 200.02 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 12 -961.31333233 -4.3D-05 0.00072 0.00021 0.01315 0.07016 19634.5 ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.24135 0.00058 2 Stretch 2 3 1.24326 -0.00033 3 Stretch 2 4 1.42751 0.00029 4 Stretch 4 5 1.50270 -0.00029 5 Stretch 4 11 1.35590 0.00019 6 Stretch 5 6 1.08817 -0.00011 7 Stretch 5 7 1.54878 -0.00043 8 Stretch 5 8 1.51158 -0.00051 9 Stretch 7 19 1.08848 -0.00016 10 Stretch 7 20 1.09078 0.00008 11 Stretch 7 21 1.08862 -0.00009 12 Stretch 8 9 1.41670 0.00024 13 Stretch 8 16 1.37869 0.00000 14 Stretch 9 10 1.42653 0.00054 15 Stretch 9 15 1.31506 -0.00007 16 Stretch 10 11 1.41158 -0.00023 17 Stretch 10 12 1.42806 0.00064 18 Stretch 11 22 1.07732 0.00021 19 Stretch 12 13 1.23626 0.00072 20 Stretch 12 14 1.24583 0.00027 21 Stretch 15 23 1.01903 0.00064 22 Stretch 16 17 1.29149 0.00052 23 Stretch 16 18 1.24277 -0.00001 24 Bend 1 2 3 122.56655 0.00006 25 Bend 1 2 4 120.06027 0.00007 26 Bend 2 4 5 118.19708 0.00007 27 Bend 2 4 11 118.86759 -0.00026 28 Bend 3 2 4 117.37307 -0.00013 29 Bend 4 5 6 109.50946 0.00004 30 Bend 4 5 7 111.26542 -0.00019 31 Bend 4 5 8 109.16684 0.00021 32 Bend 4 11 10 121.97183 -0.00010 33 Bend 4 11 22 119.82279 0.00002 34 Bend 5 4 11 122.84857 0.00019 35 Bend 5 7 19 110.07979 -0.00002 36 Bend 5 7 20 110.26847 -0.00011 37 Bend 5 7 21 110.00969 -0.00001 38 Bend 5 8 9 123.45642 0.00009 39 Bend 5 8 16 116.45724 0.00004 40 Bend 6 5 7 107.34580 0.00009 41 Bend 6 5 8 108.08045 -0.00007 42 Bend 7 5 8 111.39322 -0.00008 43 Bend 8 9 10 117.83683 -0.00024 44 Bend 8 9 15 120.82509 -0.00017 45 Bend 8 16 17 120.33036 0.00012 46 Bend 8 16 18 120.29182 0.00006 47 Bend 9 8 16 120.03134 -0.00013 48 Bend 9 10 11 119.57265 -0.00012 49 Bend 9 10 12 122.77189 0.00057 50 Bend 9 15 23 104.09470 0.00003 51 Bend 10 9 15 121.22945 0.00040 52 Bend 10 11 22 118.19840 0.00008 53 Bend 10 12 13 119.68405 0.00043 54 Bend 10 12 14 117.87322 -0.00037 55 Bend 11 10 12 117.37117 -0.00045 56 Bend 13 12 14 122.42651 -0.00006 57 Bend 17 16 18 119.37753 -0.00018 58 Bend 19 7 20 108.96569 0.00010 59 Bend 19 7 21 108.47532 -0.00004 60 Bend 20 7 21 109.00361 0.00009 61 Torsion 1 2 4 5 175.79876 -0.00010 62 Torsion 1 2 4 11 -0.91183 -0.00007 63 Torsion 2 4 5 6 43.16696 -0.00001 64 Torsion 2 4 5 7 -75.34221 -0.00003 65 Torsion 2 4 5 8 161.31366 0.00005 66 Torsion 2 4 11 10 -176.89825 -0.00008 67 Torsion 2 4 11 22 2.12251 -0.00011 68 Torsion 3 2 4 5 -4.32265 -0.00013 69 Torsion 3 2 4 11 178.96676 -0.00010 70 Torsion 4 5 7 19 60.55997 0.00001 71 Torsion 4 5 7 20 -59.69629 -0.00003 72 Torsion 4 5 7 21 -179.95475 -0.00006 73 Torsion 4 5 8 9 23.27709 -0.00006 74 Torsion 4 5 8 16 -159.42571 -0.00006 75 Torsion 4 11 10 9 11.15133 -0.00007 76 Torsion 4 11 10 12 -174.80181 -0.00005 77 Torsion 5 4 11 10 6.55275 -0.00004 78 Torsion 5 4 11 22 -174.42649 -0.00007 79 Torsion 5 8 9 10 -8.77319 0.00003 80 Torsion 5 8 9 15 174.97027 0.00007 81 Torsion 5 8 16 17 -177.23213 -0.00012 82 Torsion 5 8 16 18 2.56743 -0.00004 83 Torsion 6 5 4 11 -140.26213 -0.00006 84 Torsion 6 5 7 19 -59.24158 0.00001 85 Torsion 6 5 7 20 -179.49784 -0.00002 86 Torsion 6 5 7 21 60.24370 -0.00005 87 Torsion 6 5 8 9 142.31609 0.00007 88 Torsion 6 5 8 16 -40.38671 0.00007 89 Torsion 7 5 4 11 101.22871 -0.00008 90 Torsion 7 5 8 9 -99.99109 0.00009 91 Torsion 7 5 8 16 77.30611 0.00009 92 Torsion 8 5 4 11 -22.11543 0.00000 93 Torsion 8 5 7 19 -177.37729 0.00009 94 Torsion 8 5 7 20 62.36645 0.00005 95 Torsion 8 5 7 21 -57.89201 0.00002 96 Torsion 8 9 10 11 -9.77023 0.00005 97 Torsion 8 9 10 12 176.51850 0.00009 98 Torsion 8 9 15 23 1.52086 -0.00001 99 Torsion 9 8 16 17 0.16332 -0.00011 100 Torsion 9 8 16 18 179.96288 -0.00003 101 Torsion 9 10 11 22 -167.88471 -0.00004 102 Torsion 9 10 12 13 -14.95589 -0.00007 103 Torsion 9 10 12 14 166.47322 -0.00001 104 Torsion 10 9 8 16 174.02182 0.00002 105 Torsion 10 9 15 23 -174.60773 0.00006 106 Torsion 11 10 9 15 166.47036 -0.00002 107 Torsion 11 10 12 13 171.20263 -0.00004 108 Torsion 11 10 12 14 -7.36826 0.00002 109 Torsion 12 10 9 15 -7.24091 0.00003 110 Torsion 12 10 11 22 6.16215 -0.00002 111 Torsion 15 9 8 16 -2.23471 0.00006 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.97152E-07 Largest S eigenvalue : 5.60257E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.97D-07 9.98D-07 1.19D-06 1.70D-06 3.89D-06 5.60D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 19645.5 Time prior to 1st pass: 19645.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.3131711718 -2.23D+03 9.94D-05 1.38D-03 19736.1 d= 0,ls=0.0,diis 2 -961.3133468476 -1.76D-04 1.70D-05 2.61D-05 19826.3 d= 0,ls=0.0,diis 3 -961.3133437951 3.05D-06 1.15D-05 6.60D-05 19917.2 d= 0,ls=0.0,diis 4 -961.3133497100 -5.91D-06 4.15D-06 7.11D-06 20008.2 d= 0,ls=0.0,diis 5 -961.3133502699 -5.60D-07 1.72D-06 1.90D-06 20098.8 Total DFT energy = -961.313350269855 One electron energy = -3851.777626056058 Coulomb energy = 1742.898632945866 Exchange-Corr. energy = -121.237993899016 Nuclear repulsion energy = 1268.803636739352 Numeric. integr. density = 126.000001452441 Total iterative time = 453.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.906046D+01 MO Center= 1.1D+00, 2.3D+00, 9.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552722 15 O s 389 0.463102 15 O s 397 0.048113 15 O s 223 0.029801 9 C s Vector 2 Occ=2.000000D+00 E=-1.904097D+01 MO Center= -2.3D+00, -2.7D+00, -8.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552702 3 O s 60 0.463231 3 O s 72 -0.058921 3 O s 68 0.045744 3 O s 43 0.038989 2 N s 44 -0.030368 2 N px Vector 3 Occ=2.000000D+00 E=-1.903965D+01 MO Center= -1.0D+00, 3.3D+00, 4.5D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552718 17 O s 447 0.463194 17 O s 459 -0.060570 17 O s 455 0.047736 17 O s 430 0.045339 16 N s Vector 4 Occ=2.000000D+00 E=-1.903759D+01 MO Center= -5.2D-01, -3.7D+00, -1.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552702 1 O s 2 0.463233 1 O s 14 -0.060701 1 O s 10 0.045951 1 O s 43 0.045308 2 N s Vector 5 Occ=2.000000D+00 E=-1.903660D+01 MO Center= -2.6D+00, 2.1D+00, -5.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552707 18 O s 476 0.463214 18 O s 488 -0.060159 18 O s 484 0.046835 18 O s 430 0.043778 16 N s 431 -0.028867 16 N px Vector 6 Occ=2.000000D+00 E=-1.903386D+01 MO Center= 3.4D+00, 9.3D-01, 1.0D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552695 13 O s 331 0.463241 13 O s 343 -0.059784 13 O s 339 0.045091 13 O s 314 0.042224 12 N s 316 0.032872 12 N py Vector 7 Occ=2.000000D+00 E=-1.903168D+01 MO Center= 3.2D+00, -1.2D+00, 1.2D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552698 14 O s 360 0.463241 14 O s 372 -0.057003 14 O s 368 0.045167 14 O s 314 0.041755 12 N s 316 -0.030149 12 N py Vector 8 Occ=2.000000D+00 E=-1.443428D+01 MO Center= -1.1D+00, -2.6D+00, -4.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559279 2 N s 31 0.457659 2 N s 39 0.054240 2 N s Vector 9 Occ=2.000000D+00 E=-1.443271D+01 MO Center= 2.7D+00, -1.2D-01, 9.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559283 12 N s 302 0.457663 12 N s 310 0.052058 12 N s Vector 10 Occ=2.000000D+00 E=-1.442921D+01 MO Center= -1.5D+00, 2.2D+00, -5.0D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559285 16 N s 418 0.457626 16 N s 426 0.054969 16 N s Vector 11 Occ=2.000000D+00 E=-1.018305D+01 MO Center= 6.3D-01, 1.1D+00, 4.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565316 9 C s 215 0.452710 9 C s 219 0.038469 9 C s 223 0.033496 9 C s Vector 12 Occ=2.000000D+00 E=-1.012286D+01 MO Center= 1.4D+00, -7.4D-02, 5.0D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.565166 10 C s 244 0.452388 10 C s 252 0.059813 10 C s 248 0.033588 10 C s 314 -0.030800 12 N s Vector 13 Occ=2.000000D+00 E=-1.012210D+01 MO Center= -6.8D-01, 1.1D+00, -8.1D-02, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565213 8 C s 186 0.452420 8 C s 194 0.059330 8 C s 190 0.031355 8 C s Vector 14 Occ=2.000000D+00 E=-1.011977D+01 MO Center= -5.2D-01, -1.4D+00, -2.6D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565055 4 C s 89 0.452307 4 C s 97 0.063593 4 C s 43 -0.032316 2 N s 93 0.031477 4 C s Vector 15 Occ=2.000000D+00 E=-1.010475D+01 MO Center= 7.3D-01, -1.3D+00, 2.5D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564918 11 C s 273 0.452422 11 C s 277 0.041077 11 C s 281 0.031972 11 C s Vector 16 Occ=2.000000D+00 E=-1.010363D+01 MO Center= -1.3D+00, -1.5D-01, -7.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565306 5 C s 118 0.452493 5 C s 126 0.039042 5 C s 122 0.036797 5 C s 165 -0.025347 7 C s Vector 17 Occ=2.000000D+00 E=-1.006766D+01 MO Center= -1.2D+00, -3.8D-02, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565200 7 C s 157 0.452924 7 C s 165 0.064501 7 C s 161 0.031100 7 C s 169 0.027965 7 C s Vector 18 Occ=2.000000D+00 E=-1.103640D+00 MO Center= -1.3D+00, -2.9D+00, -4.5D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.393028 2 N s 64 0.265186 3 O s 6 0.261508 1 O s 10 0.157927 1 O s 39 0.156786 2 N s 68 0.155863 3 O s 31 -0.139789 2 N s 43 0.105904 2 N s 30 -0.092518 2 N s 60 -0.091070 3 O s Vector 19 Occ=2.000000D+00 E=-1.100285D+00 MO Center= 3.0D+00, -1.0D-01, 1.0D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.391996 12 N s 335 0.268358 13 O s 364 0.255003 14 O s 310 0.163765 12 N s 339 0.156150 13 O s 368 0.151485 14 O s 302 -0.139800 12 N s 314 0.099751 12 N s 301 -0.092536 12 N s 331 -0.092077 13 O s Vector 20 Occ=2.000000D+00 E=-1.093916D+00 MO Center= -1.6D+00, 2.4D+00, -5.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.387621 16 N s 480 0.274972 18 O s 451 0.243432 17 O s 484 0.170892 18 O s 426 0.165953 16 N s 455 0.141080 17 O s 418 -0.137806 16 N s 430 0.115682 16 N s 476 -0.094939 18 O s 417 -0.091073 16 N s Vector 21 Occ=2.000000D+00 E=-9.854882D-01 MO Center= 7.6D-01, 2.1D+00, 7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.476801 15 O s 397 0.333134 15 O s 389 -0.162478 15 O s 219 0.159824 9 C s 223 0.150084 9 C s 388 -0.105228 15 O s 480 -0.102315 18 O s 252 -0.095614 10 C s 225 -0.094644 9 C py 484 -0.077389 18 O s Vector 22 Occ=2.000000D+00 E=-9.284614D-01 MO Center= -1.3D+00, -3.0D+00, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.357349 1 O s 64 -0.355479 3 O s 10 0.269639 1 O s 68 -0.267953 3 O s 36 0.167176 2 N px 2 -0.122501 1 O s 60 0.121704 3 O s 32 0.116622 2 N px 37 -0.096384 2 N py 1 -0.079329 1 O s Vector 23 Occ=2.000000D+00 E=-9.232456D-01 MO Center= 3.0D+00, -1.1D-01, 1.0D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 364 -0.355692 14 O s 335 0.350087 13 O s 368 -0.263039 14 O s 339 0.256098 13 O s 308 0.203984 12 N py 304 0.142692 12 N py 360 0.121674 14 O s 331 -0.119519 13 O s 359 0.078794 14 O s 330 -0.077421 13 O s Vector 24 Occ=2.000000D+00 E=-9.145888D-01 MO Center= -1.4D+00, 2.5D+00, 8.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.376564 17 O s 480 -0.319751 18 O s 455 0.283798 17 O s 484 -0.247328 18 O s 423 0.138401 16 N px 447 -0.128334 17 O s 393 -0.118578 15 O s 476 0.109563 18 O s 424 0.100982 16 N py 419 0.095865 16 N px Vector 25 Occ=2.000000D+00 E=-7.904430D-01 MO Center= -6.1D-02, -1.9D-01, -3.3D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.221885 4 C s 277 0.197371 11 C s 190 0.195347 8 C s 248 0.196182 10 C s 122 0.175553 5 C s 219 0.133447 9 C s 393 -0.102544 15 O s 89 -0.081671 4 C s 252 0.078385 10 C s 397 -0.078457 15 O s Vector 26 Occ=2.000000D+00 E=-7.339696D-01 MO Center= -1.5D-01, 7.0D-01, 9.2D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.260990 8 C s 248 -0.199797 10 C s 430 -0.169911 16 N s 277 -0.163336 11 C s 422 0.141726 16 N s 480 -0.137602 18 O s 451 -0.135019 17 O s 424 -0.124829 16 N py 484 -0.117776 18 O s 194 0.113217 8 C s Vector 27 Occ=2.000000D+00 E=-7.210941D-01 MO Center= 1.5D-01, -7.1D-01, 2.9D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.253206 4 C s 248 -0.211320 10 C s 43 -0.155185 2 N s 219 -0.147930 9 C s 314 0.126385 12 N s 37 0.123479 2 N py 252 -0.122125 10 C s 35 0.118933 2 N s 64 -0.118396 3 O s 6 -0.109042 1 O s Vector 28 Occ=2.000000D+00 E=-6.524988D-01 MO Center= -1.0D+00, -1.2D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.292740 7 C s 122 0.240807 5 C s 422 -0.136137 16 N s 169 0.125099 7 C s 43 0.120287 2 N s 430 0.116547 16 N s 35 -0.113950 2 N s 451 0.109879 17 O s 157 -0.106721 7 C s 6 0.099161 1 O s Vector 29 Occ=2.000000D+00 E=-6.195953D-01 MO Center= 8.0D-01, -1.3D-01, 3.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.221735 12 N s 219 -0.173710 9 C s 307 -0.148741 12 N px 335 -0.145522 13 O s 364 -0.145501 14 O s 249 0.143894 10 C px 277 -0.142951 11 C s 35 0.133826 2 N s 368 -0.133969 14 O s 339 -0.128897 13 O s Vector 30 Occ=2.000000D+00 E=-5.962518D-01 MO Center= 2.0D-01, -2.5D-01, 1.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 -0.284067 11 C s 219 0.279758 9 C s 35 0.168621 2 N s 250 0.124676 10 C py 64 -0.124014 3 O s 393 -0.115731 15 O s 68 -0.113120 3 O s 273 0.102940 11 C s 223 0.096756 9 C s 94 -0.094986 4 C px Vector 31 Occ=2.000000D+00 E=-5.519356D-01 MO Center= -7.6D-01, 1.3D-01, -1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.306444 7 C s 122 -0.207358 5 C s 422 0.115057 16 N s 157 -0.107611 7 C s 165 0.100178 7 C s 219 0.098474 9 C s 306 -0.098433 12 N s 126 -0.094571 5 C s 125 -0.093092 5 C pz 455 -0.092984 17 O s Vector 32 Occ=2.000000D+00 E=-5.105533D-01 MO Center= -3.3D-01, 1.4D+00, 1.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.201843 16 N s 480 -0.171283 18 O s 484 -0.168256 18 O s 395 -0.149805 15 O py 190 -0.146503 8 C s 220 0.145678 9 C px 194 -0.127903 8 C s 455 -0.125255 17 O s 426 0.124555 16 N s 122 0.115070 5 C s Vector 33 Occ=2.000000D+00 E=-4.784954D-01 MO Center= 6.7D-01, -5.8D-01, 2.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.219258 12 N s 35 -0.183110 2 N s 339 -0.182346 13 O s 248 -0.178171 10 C s 68 0.171148 3 O s 335 -0.171753 13 O s 64 0.158934 3 O s 368 -0.155617 14 O s 364 -0.147515 14 O s 93 0.142304 4 C s Vector 34 Occ=2.000000D+00 E=-4.522313D-01 MO Center= -3.2D-01, -2.8D-01, 6.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.158578 3 O s 64 0.137139 3 O s 455 0.137006 17 O s 451 0.136287 17 O s 10 0.129032 1 O s 169 -0.128986 7 C s 35 -0.124152 2 N s 484 0.124372 18 O s 368 0.123705 14 O s 422 -0.118262 16 N s Vector 35 Occ=2.000000D+00 E=-4.409504D-01 MO Center= -5.7D-02, -2.5D-01, 1.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 395 0.182733 15 O py 10 0.178904 1 O s 6 0.165611 1 O s 399 0.128489 15 O py 391 0.125797 15 O py 37 0.124240 2 N py 277 -0.124073 11 C s 451 -0.123688 17 O s 455 -0.112335 17 O s 248 0.108477 10 C s Vector 36 Occ=2.000000D+00 E=-4.332775D-01 MO Center= 6.5D-01, 7.3D-01, 3.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 0.141869 13 O s 221 0.133350 9 C py 424 0.133942 16 N py 335 0.127810 13 O s 430 0.127295 16 N s 455 -0.121757 17 O s 250 -0.119028 10 C py 220 -0.109700 9 C px 278 0.106808 11 C px 451 -0.103956 17 O s Vector 37 Occ=2.000000D+00 E=-4.215352D-01 MO Center= -2.5D-01, -1.4D-01, 2.2D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.237881 7 C s 425 -0.175718 16 N pz 38 -0.151247 2 N pz 130 -0.150153 5 C s 126 0.144406 5 C s 309 -0.133120 12 N pz 43 0.129519 2 N s 133 0.122715 5 C pz 430 0.115984 16 N s 421 -0.115291 16 N pz Vector 38 Occ=2.000000D+00 E=-4.173296D-01 MO Center= -1.2D+00, -9.5D-01, -3.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.249957 2 N pz 34 0.164107 2 N pz 42 0.158826 2 N pz 425 -0.151122 16 N pz 9 0.127853 1 O pz 67 0.107116 3 O pz 421 -0.099215 16 N pz 429 -0.097710 16 N pz 13 0.095622 1 O pz 65 -0.090828 3 O px Vector 39 Occ=2.000000D+00 E=-4.122856D-01 MO Center= 1.9D+00, -3.6D-01, 7.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.203039 12 N px 309 -0.170527 12 N pz 303 0.134459 12 N px 368 -0.130508 14 O s 313 -0.124324 12 N pz 367 -0.121210 14 O pz 364 -0.112268 14 O s 305 -0.111569 12 N pz 366 0.101404 14 O py 338 -0.096667 13 O pz Vector 40 Occ=2.000000D+00 E=-4.105368D-01 MO Center= 7.9D-01, 4.2D-02, 3.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 0.212668 12 N pz 425 -0.166679 16 N pz 305 0.139596 12 N pz 313 0.129636 12 N pz 368 -0.126705 14 O s 338 0.111834 13 O pz 429 -0.110445 16 N pz 421 -0.109437 16 N pz 364 -0.107353 14 O s 126 0.102791 5 C s Vector 41 Occ=2.000000D+00 E=-4.055541D-01 MO Center= -1.3D+00, -2.3D-01, -3.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 0.180873 18 O s 423 0.175743 16 N px 36 -0.164201 2 N px 68 -0.152186 3 O s 480 0.152248 18 O s 64 -0.124799 3 O s 419 0.116202 16 N px 481 -0.116602 18 O px 93 0.113465 4 C s 32 -0.107987 2 N px Vector 42 Occ=2.000000D+00 E=-3.935549D-01 MO Center= -1.4D+00, -3.4D-01, -3.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.174247 1 O s 484 -0.172697 18 O s 68 -0.160751 3 O s 423 -0.156268 16 N px 36 -0.154139 2 N px 169 0.142493 7 C s 8 -0.141032 1 O py 481 0.134350 18 O px 65 0.133334 3 O px 455 0.132541 17 O s Vector 43 Occ=2.000000D+00 E=-3.902703D-01 MO Center= 2.2D+00, -9.0D-02, 7.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -0.243469 13 O s 308 0.224074 12 N py 335 -0.190346 13 O s 368 0.184229 14 O s 337 -0.162295 13 O py 316 -0.157229 12 N py 304 0.145877 12 N py 364 0.137658 14 O s 336 -0.134151 13 O px 366 -0.126834 14 O py Vector 44 Occ=2.000000D+00 E=-3.717324D-01 MO Center= -5.6D-01, 6.8D-01, -1.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.143672 15 O px 481 -0.136333 18 O px 397 0.134798 15 O s 124 0.127635 5 C py 484 0.127249 18 O s 393 0.121009 15 O s 430 0.114360 16 N s 398 0.110242 15 O px 190 0.105442 8 C s 425 0.103096 16 N pz Vector 45 Occ=2.000000D+00 E=-3.450010D-01 MO Center= -3.2D-01, -2.7D-01, -6.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 0.145469 7 C px 123 0.137597 5 C px 278 0.124730 11 C px 250 -0.117489 10 C py 158 0.104516 7 C px 147 -0.102930 6 H s 515 0.101063 20 H s 119 0.096778 5 C px 279 0.093345 11 C py 94 -0.091374 4 C px Vector 46 Occ=2.000000D+00 E=-3.284462D-01 MO Center= 1.4D-01, 3.0D-01, -1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.134689 11 C py 222 0.124940 9 C pz 250 -0.124721 10 C py 396 0.124134 15 O pz 125 0.117212 5 C pz 164 -0.109685 7 C pz 169 -0.109860 7 C s 400 0.110192 15 O pz 395 -0.100804 15 O py 275 0.096264 11 C py Vector 47 Occ=2.000000D+00 E=-3.200216D-01 MO Center= 1.6D-01, 4.8D-01, -2.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.206095 15 O pz 400 0.172110 15 O pz 392 0.141283 15 O pz 163 -0.131632 7 C py 279 -0.122258 11 C py 221 -0.103424 9 C py 525 -0.100556 21 H s 535 0.097019 22 H s 159 -0.094800 7 C py 222 0.095026 9 C pz Vector 48 Occ=2.000000D+00 E=-3.124297D-01 MO Center= 4.3D-03, 1.0D+00, -4.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.215405 15 O px 398 0.172343 15 O px 390 0.148965 15 O px 505 0.136280 19 H s 222 -0.130489 9 C pz 397 0.130401 15 O s 164 -0.122685 7 C pz 396 -0.111584 15 O pz 125 0.101772 5 C pz 504 0.101622 19 H s Vector 49 Occ=2.000000D+00 E=-2.894366D-01 MO Center= -4.7D-01, 2.5D-01, -8.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.202441 7 C s 125 0.189750 5 C pz 164 -0.161802 7 C pz 515 0.151400 20 H s 430 -0.141796 16 N s 396 -0.131481 15 O pz 162 0.127392 7 C px 121 0.126548 5 C pz 130 0.117607 5 C s 168 -0.117265 7 C pz Vector 50 Occ=2.000000D+00 E=-2.712168D-01 MO Center= -8.4D-01, 5.3D-02, -1.2D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.191434 7 C py 525 0.165158 21 H s 124 -0.156337 5 C py 167 0.140661 7 C py 159 0.138312 7 C py 505 -0.132001 19 H s 128 -0.126128 5 C py 394 0.119140 15 O px 524 0.119334 21 H s 120 -0.105065 5 C py Vector 51 Occ=2.000000D+00 E=-2.568268D-01 MO Center= -8.0D-01, 1.9D-01, -9.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.193621 5 C px 162 -0.161033 7 C px 127 0.147626 5 C px 147 -0.147995 6 H s 515 -0.143907 20 H s 119 0.132927 5 C px 158 -0.115988 7 C px 166 -0.115613 7 C px 146 -0.113101 6 H s 514 -0.103035 20 H s Vector 52 Occ=2.000000D+00 E=-2.265096D-01 MO Center= 5.2D-01, -4.4D-01, 1.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.209649 11 C pz 251 0.170029 10 C pz 284 0.151700 11 C pz 169 -0.142749 7 C s 255 0.140299 10 C pz 276 0.137783 11 C pz 96 0.128384 4 C pz 396 -0.127924 15 O pz 400 -0.119149 15 O pz 247 0.111085 10 C pz Vector 53 Occ=2.000000D+00 E=-2.115534D-01 MO Center= -1.6D-01, 8.6D-01, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.220522 16 N s 452 -0.180398 17 O px 456 -0.169502 17 O px 169 0.165442 7 C s 336 0.151919 13 O px 453 0.150892 17 O py 482 0.149297 18 O py 486 0.139498 18 O py 340 0.136671 13 O px 457 0.137048 17 O py Vector 54 Occ=2.000000D+00 E=-2.020878D-01 MO Center= -1.3D+00, -1.3D+00, -3.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.252446 2 N s 66 -0.235881 3 O py 70 -0.222608 3 O py 8 -0.180976 1 O py 62 -0.165891 3 O py 12 -0.157376 1 O py 430 -0.153299 16 N s 482 -0.149620 18 O py 103 0.139808 4 C py 486 -0.139568 18 O py Vector 55 Occ=2.000000D+00 E=-2.007844D-01 MO Center= -1.6D+00, 1.9D+00, -5.0D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.274866 17 O pz 458 0.260123 17 O pz 483 -0.242872 18 O pz 487 -0.222125 18 O pz 450 0.189553 17 O pz 479 -0.167296 18 O pz 133 -0.109783 5 C pz 453 -0.104628 17 O py 481 0.099948 18 O px 452 -0.096977 17 O px Vector 56 Occ=2.000000D+00 E=-1.985449D-01 MO Center= -1.2D+00, -2.7D+00, -4.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.284184 1 O pz 67 -0.268592 3 O pz 13 0.260522 1 O pz 71 -0.248250 3 O pz 5 0.195656 1 O pz 63 -0.184753 3 O pz 65 0.120117 3 O px 69 0.108891 3 O px 7 -0.089828 1 O px 43 0.087258 2 N s Vector 57 Occ=2.000000D+00 E=-1.932948D-01 MO Center= 2.7D+00, -1.7D-01, 9.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 0.253120 14 O px 338 0.244141 13 O pz 314 0.239394 12 N s 369 0.234866 14 O px 342 0.222564 13 O pz 367 -0.178437 14 O pz 361 0.176948 14 O px 257 -0.172060 10 C px 334 0.168656 13 O pz 371 -0.164508 14 O pz Vector 58 Occ=2.000000D+00 E=-1.917919D-01 MO Center= 2.1D+00, 1.5D-01, 8.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 367 0.250873 14 O pz 371 0.231276 14 O pz 336 0.183958 13 O px 363 0.173624 14 O pz 340 0.160768 13 O px 252 0.158800 10 C s 338 -0.150695 13 O pz 482 -0.148505 18 O py 430 -0.145780 16 N s 486 -0.141339 18 O py Vector 59 Occ=2.000000D+00 E=-1.823910D-01 MO Center= -8.1D-01, 1.8D+00, 1.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.288359 18 O py 486 0.273581 18 O py 452 0.228065 17 O px 456 0.210667 17 O px 478 0.200552 18 O py 488 -0.174747 18 O s 448 0.158411 17 O px 132 -0.152655 5 C py 431 -0.142549 16 N px 430 0.116497 16 N s Vector 60 Occ=2.000000D+00 E=-1.785672D-01 MO Center= -1.3D+00, -2.8D+00, -4.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.303194 3 O py 70 0.289945 3 O py 7 -0.267307 1 O px 11 -0.242628 1 O px 62 0.210657 3 O py 72 0.194929 3 O s 3 -0.187400 1 O px 44 0.184445 2 N px 14 -0.144914 1 O s 287 0.128672 11 C py Vector 61 Occ=2.000000D+00 E=-1.678623D-01 MO Center= 2.4D+00, 4.8D-01, 8.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.229616 13 O px 340 0.222726 13 O px 337 -0.213073 13 O py 365 -0.189551 14 O px 369 -0.189686 14 O px 341 -0.184110 13 O py 366 -0.176873 14 O py 316 0.165238 12 N py 332 0.157591 13 O px 333 -0.150660 13 O py Vector 62 Occ=2.000000D+00 E=-1.571832D-01 MO Center= -2.7D-01, 7.3D-01, 1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.197388 8 C pz 396 -0.186011 15 O pz 400 -0.181433 15 O pz 197 0.165206 8 C pz 201 0.138151 8 C pz 96 -0.130388 4 C pz 189 0.129593 8 C pz 392 -0.127356 15 O pz 222 0.120483 9 C pz 483 -0.120181 18 O pz Vector 63 Occ=2.000000D+00 E=-1.062164D-01 MO Center= 3.2D-02, -5.4D-02, 2.1D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 255 0.210266 10 C pz 251 0.204831 10 C pz 96 -0.172768 4 C pz 100 -0.171996 4 C pz 197 -0.163069 8 C pz 193 -0.157084 8 C pz 247 0.134446 10 C pz 259 0.116133 10 C pz 92 -0.113069 4 C pz 487 0.109219 18 O pz Vector 64 Occ=0.000000D+00 E= 8.657360D-03 MO Center= -5.2D-01, -1.0D+00, -8.3D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.240662 2 N pz 288 -0.233214 11 C pz 507 0.222200 19 H s 38 0.213963 2 N pz 43 0.214915 2 N s 284 -0.211789 11 C pz 71 -0.183148 3 O pz 131 -0.180003 5 C px 280 -0.177897 11 C pz 13 -0.168492 1 O pz Vector 65 Occ=0.000000D+00 E= 1.915887D-02 MO Center= 8.9D-01, 6.1D-01, 4.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 313 0.253599 12 N pz 309 0.222979 12 N pz 126 0.220030 5 C s 429 0.209478 16 N pz 149 -0.194596 6 H s 342 -0.186520 13 O pz 425 0.184237 16 N pz 226 -0.180818 9 C pz 371 -0.177824 14 O pz 133 0.170029 5 C pz Vector 66 Occ=0.000000D+00 E= 7.408070D-02 MO Center= 1.5D-01, -1.3D-01, -4.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.977670 7 C s 130 -1.195584 5 C s 133 0.913999 5 C pz 527 -0.797544 21 H s 507 -0.790938 19 H s 172 0.464579 7 C pz 259 -0.396722 10 C pz 517 -0.382743 20 H s 165 0.379215 7 C s 200 0.375462 8 C py Vector 67 Occ=0.000000D+00 E= 8.932860D-02 MO Center= -4.5D-01, 2.2D-02, -2.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.834706 7 C s 133 4.381056 5 C pz 130 -3.881581 5 C s 517 -2.390761 20 H s 199 1.993688 8 C px 102 1.859655 4 C px 172 1.861443 7 C pz 131 -1.825586 5 C px 430 1.737073 16 N s 43 1.534752 2 N s Vector 68 Occ=0.000000D+00 E= 1.076413D-01 MO Center= -5.2D-01, 9.4D-01, -2.0D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.318209 7 C s 130 -4.282001 5 C s 149 2.751145 6 H s 314 -2.644687 12 N s 200 2.494999 8 C py 133 2.456379 5 C pz 131 2.271411 5 C px 229 -2.236394 9 C py 547 2.049154 23 H s 172 1.773237 7 C pz Vector 69 Occ=0.000000D+00 E= 1.130253D-01 MO Center= 5.7D-01, -5.0D-01, -7.4D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.733811 22 H s 287 5.318569 11 C py 103 -3.275580 4 C py 229 3.291853 9 C py 43 -2.462471 2 N s 286 -2.465738 11 C px 527 -2.313316 21 H s 547 -2.283627 23 H s 132 2.187998 5 C py 258 -2.124692 10 C py Vector 70 Occ=0.000000D+00 E= 1.142467D-01 MO Center= -1.6D+00, -8.5D-03, -1.4D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.552338 6 H s 131 3.149312 5 C px 517 -2.676453 20 H s 130 -2.227633 5 C s 430 2.095699 16 N s 169 1.694394 7 C s 507 1.651011 19 H s 256 -1.472550 10 C s 527 1.374806 21 H s 43 1.269506 2 N s Vector 71 Occ=0.000000D+00 E= 1.287786D-01 MO Center= -4.7D-01, -3.6D-01, -6.4D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.546094 7 C s 430 1.192401 16 N s 130 -1.183572 5 C s 104 1.114881 4 C pz 314 0.951888 12 N s 199 0.836378 8 C px 286 0.762137 11 C px 43 0.731389 2 N s 257 -0.675643 10 C px 288 -0.666652 11 C pz Vector 72 Occ=0.000000D+00 E= 1.329610D-01 MO Center= -1.3D+00, 4.6D-01, -2.0D+00, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 5.112458 19 H s 527 -2.846693 21 H s 547 2.347202 23 H s 149 -2.121644 6 H s 171 1.892150 7 C py 131 -1.873369 5 C px 517 -1.766546 20 H s 169 -1.689340 7 C s 229 -1.543019 9 C py 199 -1.229473 8 C px Vector 73 Occ=0.000000D+00 E= 1.343609D-01 MO Center= -4.3D-02, -4.9D-01, -9.1D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.215875 22 H s 131 -4.396439 5 C px 527 4.267918 21 H s 517 -4.127932 20 H s 149 -3.353951 6 H s 287 2.772357 11 C py 170 2.393797 7 C px 286 -2.299794 11 C px 430 2.191027 16 N s 43 1.966245 2 N s Vector 74 Occ=0.000000D+00 E= 1.507100D-01 MO Center= 7.6D-01, -2.7D-01, 4.0D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.808276 10 C px 169 8.377632 7 C s 199 6.749540 8 C px 102 6.497262 4 C px 43 6.287418 2 N s 430 6.114625 16 N s 314 -5.614512 12 N s 130 -4.977059 5 C s 103 4.363521 4 C py 133 3.533585 5 C pz Vector 75 Occ=0.000000D+00 E= 1.559119D-01 MO Center= -8.7D-01, 2.7D-01, 1.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 -7.348873 5 C s 169 7.296968 7 C s 430 6.981546 16 N s 43 6.926766 2 N s 102 4.578005 4 C px 199 4.028581 8 C px 133 3.922018 5 C pz 256 -3.624213 10 C s 101 -3.324749 4 C s 198 -3.271639 8 C s Vector 76 Occ=0.000000D+00 E= 1.615996D-01 MO Center= -4.8D-01, 9.3D-02, -2.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.942386 7 C s 133 12.693954 5 C pz 130 -11.534317 5 C s 172 8.253896 7 C pz 199 6.081224 8 C px 102 6.037758 4 C px 131 -5.771476 5 C px 149 -4.975880 6 H s 43 4.606315 2 N s 430 4.614276 16 N s Vector 77 Occ=0.000000D+00 E= 1.710978D-01 MO Center= -4.7D-01, -1.7D-01, -8.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 5.167708 5 C py 171 -3.669237 7 C py 314 -2.513763 12 N s 527 2.356322 21 H s 229 -2.201653 9 C py 102 2.174445 4 C px 14 2.118107 1 O s 257 2.109310 10 C px 45 2.054123 2 N py 169 1.999366 7 C s Vector 78 Occ=0.000000D+00 E= 1.730654D-01 MO Center= -6.3D-01, -3.2D-02, -2.5D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.754480 8 C py 430 -7.104404 16 N s 103 6.709156 4 C py 43 4.782759 2 N s 527 -4.596217 21 H s 132 -4.329623 5 C py 199 -3.998127 8 C px 507 3.985286 19 H s 537 3.667147 22 H s 171 3.415802 7 C py Vector 79 Occ=0.000000D+00 E= 1.876507D-01 MO Center= 2.3D-01, 1.8D-01, -2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.346914 7 C s 229 -4.045053 9 C py 200 3.006745 8 C py 537 -2.935777 22 H s 430 -2.408949 16 N s 133 2.064434 5 C pz 401 2.027198 15 O s 43 -2.004837 2 N s 287 -1.660082 11 C py 288 1.614785 11 C pz Vector 80 Occ=0.000000D+00 E= 1.883651D-01 MO Center= 6.1D-01, -1.8D-01, -3.9D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.698900 7 C s 130 -8.115988 5 C s 133 6.307320 5 C pz 199 4.531971 8 C px 430 3.799927 16 N s 102 3.756346 4 C px 198 -3.506967 8 C s 172 3.463184 7 C pz 101 -3.368000 4 C s 256 -3.343214 10 C s Vector 81 Occ=0.000000D+00 E= 2.004121D-01 MO Center= 4.0D-01, 6.8D-01, -4.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.745212 12 N s 132 5.262275 5 C py 257 -4.874465 10 C px 229 4.704184 9 C py 169 3.599754 7 C s 287 3.588440 11 C py 103 -3.542779 4 C py 343 -3.514490 13 O s 228 3.373046 9 C px 537 2.859333 22 H s Vector 82 Occ=0.000000D+00 E= 2.037400D-01 MO Center= 3.0D-02, -1.6D-01, 4.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.449182 2 N s 169 -5.962813 7 C s 103 3.365483 4 C py 230 3.056011 9 C pz 14 -2.971765 1 O s 102 2.544429 4 C px 132 2.543289 5 C py 517 2.512371 20 H s 287 -2.412078 11 C py 72 -2.298194 3 O s Vector 83 Occ=0.000000D+00 E= 2.078667D-01 MO Center= -6.8D-01, 3.0D-02, -4.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.110363 7 C s 132 -3.716538 5 C py 133 3.225772 5 C pz 43 3.024142 2 N s 287 -2.965202 11 C py 259 -2.858912 10 C pz 527 -2.740481 21 H s 200 2.714860 8 C py 430 -2.620901 16 N s 229 -2.545454 9 C py Vector 84 Occ=0.000000D+00 E= 2.088809D-01 MO Center= 1.3D-01, -3.3D-01, -4.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.099699 7 C s 314 7.895608 12 N s 257 -5.491705 10 C px 133 5.318591 5 C pz 130 -4.292883 5 C s 131 -4.233993 5 C px 43 2.673339 2 N s 228 2.586108 9 C px 517 -2.516328 20 H s 170 2.435060 7 C px Vector 85 Occ=0.000000D+00 E= 2.179138D-01 MO Center= -2.0D-01, -7.0D-01, -2.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.634095 7 C s 130 -6.935495 5 C s 199 5.462358 8 C px 287 4.564019 11 C py 537 4.253487 22 H s 149 4.051388 6 H s 257 3.795887 10 C px 430 3.692298 16 N s 133 3.407725 5 C pz 314 -3.178776 12 N s Vector 86 Occ=0.000000D+00 E= 2.203980D-01 MO Center= -6.9D-01, -2.7D-01, -3.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 5.376881 5 C px 430 -5.007880 16 N s 287 -4.919779 11 C py 286 4.091710 11 C px 201 3.890656 8 C pz 537 -3.430362 22 H s 149 3.289434 6 H s 133 -3.089203 5 C pz 507 3.090879 19 H s 104 3.031224 4 C pz Vector 87 Occ=0.000000D+00 E= 2.263284D-01 MO Center= -5.8D-01, 2.7D-01, -6.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.967569 7 C s 130 -10.669177 5 C s 172 5.432626 7 C pz 133 5.024168 5 C pz 131 4.897537 5 C px 198 -4.254982 8 C s 101 -3.679890 4 C s 227 -3.679008 9 C s 285 -3.670060 11 C s 102 3.482079 4 C px Vector 88 Occ=0.000000D+00 E= 2.278790D-01 MO Center= -1.6D-01, -5.4D-01, -5.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 -6.221561 11 C py 43 5.952794 2 N s 537 -5.860006 22 H s 169 5.226412 7 C s 286 5.237860 11 C px 131 4.701916 5 C px 149 4.644394 6 H s 103 4.162715 4 C py 104 3.060712 4 C pz 257 -2.832744 10 C px Vector 89 Occ=0.000000D+00 E= 2.353557D-01 MO Center= 1.3D-01, -5.0D-01, 1.9D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.107178 12 N s 229 6.636449 9 C py 169 -5.516758 7 C s 259 -5.433681 10 C pz 257 -5.201274 10 C px 102 -5.036825 4 C px 430 4.912037 16 N s 200 -4.084884 8 C py 488 -3.668194 18 O s 372 -3.606521 14 O s Vector 90 Occ=0.000000D+00 E= 2.434319D-01 MO Center= 4.2D-01, 1.2D-01, -5.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.717958 7 C s 200 8.920715 8 C py 133 7.643033 5 C pz 430 -5.528694 16 N s 130 -5.131236 5 C s 229 -5.098389 9 C py 201 -4.611625 8 C pz 517 4.286869 20 H s 170 -3.707391 7 C px 258 3.615208 10 C py Vector 91 Occ=0.000000D+00 E= 2.455230D-01 MO Center= -1.8D-01, 5.4D-01, -4.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.630697 7 C s 201 5.500630 8 C pz 230 -4.910503 9 C pz 314 4.844765 12 N s 131 4.815520 5 C px 488 4.376093 18 O s 259 4.233932 10 C pz 430 -4.166691 16 N s 517 3.935249 20 H s 130 -3.913018 5 C s Vector 92 Occ=0.000000D+00 E= 2.468263D-01 MO Center= 3.1D-01, 3.7D-01, -3.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.315359 2 N s 314 6.571127 12 N s 131 -5.235065 5 C px 430 4.603013 16 N s 102 4.435046 4 C px 170 4.362006 7 C px 517 -3.982892 20 H s 200 -3.640591 8 C py 130 -3.505968 5 C s 201 3.440708 8 C pz Vector 93 Occ=0.000000D+00 E= 2.515504D-01 MO Center= -8.8D-01, -2.8D-01, -1.1D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.082132 7 C s 130 -7.288889 5 C s 527 6.822956 21 H s 133 6.322313 5 C pz 14 -5.486053 1 O s 43 4.995238 2 N s 171 -4.962523 7 C py 72 4.754612 3 O s 172 4.752511 7 C pz 104 4.574105 4 C pz Vector 94 Occ=0.000000D+00 E= 2.534989D-01 MO Center= 3.3D-01, 3.7D-01, -2.5D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.790967 16 N s 316 7.425434 12 N py 343 -6.841899 13 O s 229 6.466687 9 C py 258 -6.045838 10 C py 459 -5.890730 17 O s 287 5.745584 11 C py 200 -5.681240 8 C py 133 -5.016568 5 C pz 372 4.907180 14 O s Vector 95 Occ=0.000000D+00 E= 2.566232D-01 MO Center= -3.3D-01, 1.2D-01, 1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.503928 7 C s 257 8.590607 10 C px 133 8.187214 5 C pz 199 7.695671 8 C px 43 -6.496881 2 N s 103 -5.902745 4 C py 229 5.582717 9 C py 314 -5.433978 12 N s 149 5.104889 6 H s 130 -4.870042 5 C s Vector 96 Occ=0.000000D+00 E= 2.608269D-01 MO Center= 6.0D-01, -7.3D-01, -3.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.803295 12 N s 169 -7.996129 7 C s 537 -6.440480 22 H s 287 -5.635603 11 C py 430 5.381286 16 N s 200 -4.208736 8 C py 488 -4.126584 18 O s 199 3.851292 8 C px 228 -3.636723 9 C px 372 -3.553619 14 O s Vector 97 Occ=0.000000D+00 E= 2.640439D-01 MO Center= -1.4D-01, 1.3D-01, -3.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.275464 7 C s 257 -11.660657 10 C px 131 10.518514 5 C px 228 10.486352 9 C px 314 9.287052 12 N s 133 9.029958 5 C pz 286 8.315960 11 C px 102 -6.529474 4 C px 199 -5.998109 8 C px 72 5.845362 3 O s Vector 98 Occ=0.000000D+00 E= 2.731529D-01 MO Center= -4.1D-01, -1.3D-03, -4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.230931 7 C s 130 -8.916206 5 C s 103 -6.957739 4 C py 172 6.044104 7 C pz 314 -5.152271 12 N s 287 4.757936 11 C py 133 4.278558 5 C pz 104 4.226012 4 C pz 201 4.211864 8 C pz 459 4.209471 17 O s Vector 99 Occ=0.000000D+00 E= 2.791911D-01 MO Center= -6.3D-01, 3.9D-01, -9.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.047543 16 N s 200 -11.190266 8 C py 43 -9.621833 2 N s 103 -9.224383 4 C py 199 7.574807 8 C px 459 -5.578866 17 O s 169 4.852714 7 C s 132 4.632057 5 C py 14 4.261014 1 O s 130 -3.580318 5 C s Vector 100 Occ=0.000000D+00 E= 2.834998D-01 MO Center= -2.9D-01, 1.6D-01, -6.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.417251 7 C s 316 -8.160453 12 N py 132 -6.904764 5 C py 133 6.259046 5 C pz 130 -6.039147 5 C s 343 5.891372 13 O s 372 -5.901343 14 O s 200 5.645983 8 C py 131 -5.484613 5 C px 172 5.441612 7 C pz Vector 101 Occ=0.000000D+00 E= 2.862547D-01 MO Center= -7.6D-01, -3.3D-01, -2.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 42.168637 7 C s 130 -23.173052 5 C s 43 22.959061 2 N s 133 21.137113 5 C pz 430 17.366160 16 N s 102 11.807883 4 C px 199 11.043639 8 C px 172 10.581618 7 C pz 256 -9.978828 10 C s 101 -8.982729 4 C s Vector 102 Occ=0.000000D+00 E= 2.925655D-01 MO Center= -3.3D-01, -7.4D-02, -5.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.777297 7 C s 43 8.258575 2 N s 314 -8.228024 12 N s 14 -6.490841 1 O s 103 6.419165 4 C py 45 -5.100973 2 N py 257 4.839475 10 C px 372 4.606696 14 O s 172 4.382776 7 C pz 286 4.285637 11 C px Vector 103 Occ=0.000000D+00 E= 2.940727D-01 MO Center= -6.5D-01, -6.8D-01, -6.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.929358 7 C s 133 10.933121 5 C pz 314 -10.824469 12 N s 43 -9.226233 2 N s 103 -8.768403 4 C py 257 7.517847 10 C px 199 6.121064 8 C px 200 -6.107981 8 C py 132 5.919824 5 C py 459 -5.254609 17 O s Vector 104 Occ=0.000000D+00 E= 2.971141D-01 MO Center= 5.9D-01, -1.6D-01, 7.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -16.750379 12 N s 43 15.526855 2 N s 257 14.947416 10 C px 103 11.577130 4 C py 104 9.223831 4 C pz 102 8.489999 4 C px 259 8.358313 10 C pz 287 -7.124441 11 C py 343 7.011987 13 O s 258 6.777512 10 C py Vector 105 Occ=0.000000D+00 E= 3.012031D-01 MO Center= -1.7D-01, -2.2D-01, -2.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.496498 10 C px 430 13.746956 16 N s 314 -12.418865 12 N s 199 10.832657 8 C px 102 8.221113 4 C px 43 7.532088 2 N s 133 7.111303 5 C pz 286 -6.962360 11 C px 169 6.836159 7 C s 488 -6.032447 18 O s Vector 106 Occ=0.000000D+00 E= 3.047484D-01 MO Center= -3.1D-01, -5.9D-01, -3.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.701090 7 C s 133 15.766187 5 C pz 130 -11.621056 5 C s 102 9.846554 4 C px 44 -9.012770 2 N px 72 -8.189621 3 O s 14 5.514860 1 O s 199 5.085623 8 C px 43 4.911778 2 N s 200 4.876807 8 C py Vector 107 Occ=0.000000D+00 E= 3.115992D-01 MO Center= 2.6D-01, 7.7D-02, 3.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.533059 12 N s 43 -12.225904 2 N s 257 -11.719872 10 C px 169 8.669952 7 C s 200 7.856471 8 C py 103 -7.600704 4 C py 430 -7.283301 16 N s 102 -6.753369 4 C px 133 6.432724 5 C pz 132 -5.955243 5 C py Vector 108 Occ=0.000000D+00 E= 3.175370D-01 MO Center= -3.6D-01, -1.4D-01, 2.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.060326 16 N s 200 -11.263018 8 C py 199 10.056683 8 C px 286 9.803634 11 C px 488 -9.043693 18 O s 258 -8.586841 10 C py 316 8.458179 12 N py 102 -7.966446 4 C px 72 7.329624 3 O s 431 -7.314023 16 N px Vector 109 Occ=0.000000D+00 E= 3.237511D-01 MO Center= -1.8D-01, -1.1D-01, -3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.389566 7 C s 430 18.477456 16 N s 130 -12.937214 5 C s 199 10.867603 8 C px 133 9.722736 5 C pz 102 9.662154 4 C px 131 -8.521913 5 C px 200 -7.379170 8 C py 172 6.169541 7 C pz 256 -5.395207 10 C s Vector 110 Occ=0.000000D+00 E= 3.293769D-01 MO Center= -5.1D-01, -9.3D-02, -2.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.223989 5 C py 43 -6.987183 2 N s 103 -6.779111 4 C py 200 -6.553995 8 C py 14 6.091116 1 O s 459 -5.883181 17 O s 316 -5.399707 12 N py 431 5.395471 16 N px 372 -5.068156 14 O s 228 5.017559 9 C px Vector 111 Occ=0.000000D+00 E= 3.314548D-01 MO Center= -1.0D-01, -8.8D-02, -2.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.501793 7 C s 43 16.591602 2 N s 130 -10.727879 5 C s 133 7.947732 5 C pz 199 7.549695 8 C px 316 5.448092 12 N py 172 5.417747 7 C pz 103 5.034748 4 C py 256 -4.951100 10 C s 228 -4.761140 9 C px Vector 112 Occ=0.000000D+00 E= 3.390096D-01 MO Center= 3.2D-01, 3.8D-01, -2.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.965230 16 N s 169 8.425439 7 C s 199 7.014561 8 C px 229 6.725374 9 C py 258 -6.064172 10 C py 130 -5.651188 5 C s 200 -5.297126 8 C py 316 5.057393 12 N py 343 -4.723646 13 O s 459 -4.588699 17 O s Vector 113 Occ=0.000000D+00 E= 3.457110D-01 MO Center= 1.5D-01, -3.3D-02, 1.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.084607 7 C s 430 7.963964 16 N s 133 6.722037 5 C pz 286 4.362604 11 C px 104 -4.306272 4 C pz 200 -4.303629 8 C py 201 -3.693111 8 C pz 102 -3.653712 4 C px 130 -3.566254 5 C s 343 -3.557527 13 O s Vector 114 Occ=0.000000D+00 E= 3.524353D-01 MO Center= 9.5D-01, -3.3D-02, 7.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 8.742657 12 N s 169 8.345704 7 C s 430 6.699485 16 N s 132 -5.861296 5 C py 372 -5.636249 14 O s 133 5.184942 5 C pz 130 -5.150152 5 C s 316 -4.826102 12 N py 488 -4.680125 18 O s 43 -4.408513 2 N s Vector 115 Occ=0.000000D+00 E= 3.536248D-01 MO Center= 2.4D-01, -1.7D-01, 3.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.232557 7 C s 133 11.392030 5 C pz 228 8.188676 9 C px 130 -6.413806 5 C s 316 -5.728965 12 N py 488 5.577866 18 O s 200 5.501864 8 C py 229 -5.500677 9 C py 431 5.516515 16 N px 43 5.464446 2 N s Vector 116 Occ=0.000000D+00 E= 3.564797D-01 MO Center= 2.4D-01, 5.6D-01, 3.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.598191 16 N s 169 9.274941 7 C s 314 7.634471 12 N s 257 -6.837041 10 C px 43 6.128329 2 N s 228 5.942254 9 C px 130 -5.903692 5 C s 259 -4.909187 10 C pz 229 4.793720 9 C py 133 4.565748 5 C pz Vector 117 Occ=0.000000D+00 E= 3.648201D-01 MO Center= -5.5D-01, 1.6D-01, 4.4D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.554649 16 N s 200 -7.934611 8 C py 43 -6.674347 2 N s 104 -5.945698 4 C pz 171 5.702920 7 C py 229 5.689957 9 C py 103 -5.496478 4 C py 258 -5.313340 10 C py 287 5.303816 11 C py 201 5.241176 8 C pz Vector 118 Occ=0.000000D+00 E= 3.693156D-01 MO Center= -4.0D-01, -1.8D-01, 3.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 13.328432 5 C py 43 11.432910 2 N s 430 -9.828764 16 N s 431 8.107813 16 N px 488 7.454900 18 O s 199 -7.392271 8 C px 257 -6.985303 10 C px 169 -6.548599 7 C s 432 6.405980 16 N py 228 5.477187 9 C px Vector 119 Occ=0.000000D+00 E= 3.730095D-01 MO Center= 1.5D-01, -4.5D-01, -8.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.867563 2 N s 169 12.536515 7 C s 102 11.086540 4 C px 130 -10.808412 5 C s 314 10.595369 12 N s 103 8.774866 4 C py 256 -7.757915 10 C s 430 7.702109 16 N s 72 -7.086325 3 O s 287 -6.932116 11 C py Vector 120 Occ=0.000000D+00 E= 3.756897D-01 MO Center= -4.6D-01, -1.8D-01, 6.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 9.015900 16 N s 132 -7.118195 5 C py 43 6.053067 2 N s 44 5.857608 2 N px 229 -5.651752 9 C py 14 -5.344646 1 O s 286 4.433298 11 C px 103 4.282223 4 C py 45 -4.023293 2 N py 257 -3.942193 10 C px Vector 121 Occ=0.000000D+00 E= 3.824210D-01 MO Center= 2.5D-01, 1.1D-01, -3.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.482761 7 C s 172 3.694797 7 C pz 516 -3.635073 20 H s 223 3.569572 9 C s 286 -3.508317 11 C px 430 -3.422654 16 N s 317 -3.334497 12 N pz 259 2.897372 10 C pz 130 -2.850593 5 C s 431 2.789942 16 N px Vector 122 Occ=0.000000D+00 E= 3.898923D-01 MO Center= 3.6D-01, -1.8D-01, 2.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 6.147164 11 C py 430 5.132547 16 N s 169 4.936132 7 C s 132 4.367033 5 C py 258 -4.338036 10 C py 229 4.259716 9 C py 537 4.115919 22 H s 130 -3.981377 5 C s 288 -3.867601 11 C pz 104 3.811668 4 C pz Vector 123 Occ=0.000000D+00 E= 3.935724D-01 MO Center= -7.9D-01, -2.9D-01, -3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.913451 7 C s 131 -6.369481 5 C px 132 -6.085672 5 C py 200 5.300781 8 C py 149 -5.084395 6 H s 133 4.491382 5 C pz 148 -3.503526 6 H s 43 -3.289177 2 N s 44 3.076073 2 N px 45 -2.687816 2 N py Vector 124 Occ=0.000000D+00 E= 4.004031D-01 MO Center= 1.7D-01, -1.2D-01, 3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.707125 7 C s 130 -7.097886 5 C s 287 5.539748 11 C py 133 5.094752 5 C pz 131 4.737906 5 C px 537 4.190531 22 H s 285 -4.078107 11 C s 230 -3.665525 9 C pz 201 3.561094 8 C pz 103 -3.428284 4 C py Vector 125 Occ=0.000000D+00 E= 4.063966D-01 MO Center= -2.5D-01, 7.1D-01, 2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 9.370422 5 C py 169 8.925146 7 C s 43 7.519972 2 N s 287 6.200358 11 C py 103 -5.518855 4 C py 229 5.526548 9 C py 316 5.158535 12 N py 133 4.962771 5 C pz 259 -4.362000 10 C pz 488 -4.288302 18 O s Vector 126 Occ=0.000000D+00 E= 4.088109D-01 MO Center= 2.4D-01, 2.8D-01, 6.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.039493 7 C s 130 -10.141115 5 C s 133 9.256725 5 C pz 229 -9.075283 9 C py 200 7.444266 8 C py 259 -6.005525 10 C pz 316 -5.044566 12 N py 44 -4.920051 2 N px 102 4.613947 4 C px 230 4.623898 9 C pz Vector 127 Occ=0.000000D+00 E= 4.101944D-01 MO Center= -3.0D-01, 4.0D-01, -1.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 6.235916 5 C px 171 -4.309135 7 C py 286 4.180168 11 C px 102 -4.024387 4 C px 488 -3.976919 18 O s 44 3.722402 2 N px 431 -3.609440 16 N px 14 -3.478886 1 O s 72 3.355891 3 O s 149 3.282602 6 H s Vector 128 Occ=0.000000D+00 E= 4.133848D-01 MO Center= 1.4D-02, -8.5D-02, -2.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.027942 7 C s 286 9.022939 11 C px 199 7.001315 8 C px 104 6.407921 4 C pz 102 -4.827773 4 C px 431 -4.753020 16 N px 130 -4.689177 5 C s 537 -4.610312 22 H s 401 -4.018455 15 O s 200 -3.822589 8 C py Vector 129 Occ=0.000000D+00 E= 4.171971D-01 MO Center= 2.0D-01, 4.9D-01, 3.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 11.750296 5 C px 286 11.218140 11 C px 102 -9.639534 4 C px 199 -9.350804 8 C px 169 8.763750 7 C s 257 -8.439139 10 C px 228 7.819433 9 C px 316 6.717426 12 N py 44 6.652976 2 N px 72 6.128804 3 O s Vector 130 Occ=0.000000D+00 E= 4.208571D-01 MO Center= -4.9D-01, -9.6D-02, -7.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.141953 7 C s 130 -11.407913 5 C s 430 7.329628 16 N s 172 6.194405 7 C pz 259 -5.274857 10 C pz 101 -4.879373 4 C s 43 4.794468 2 N s 198 -4.789512 8 C s 256 -4.611839 10 C s 133 4.530265 5 C pz Vector 131 Occ=0.000000D+00 E= 4.319318D-01 MO Center= -2.6D-01, 1.0D+00, 2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 12.262298 8 C px 228 -10.425758 9 C px 133 9.566205 5 C pz 201 -9.425985 8 C pz 257 9.238845 10 C px 102 7.453159 4 C px 286 -6.992114 11 C px 431 -6.482075 16 N px 230 5.772194 9 C pz 131 -5.211968 5 C px Vector 132 Occ=0.000000D+00 E= 4.335465D-01 MO Center= -2.3D-01, 2.4D-01, -2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.843814 7 C s 316 -7.378881 12 N py 130 -5.730663 5 C s 43 5.506210 2 N s 433 5.455719 16 N pz 102 5.013499 4 C px 229 -4.996935 9 C py 258 5.009323 10 C py 517 -4.345823 20 H s 343 4.296998 13 O s Vector 133 Occ=0.000000D+00 E= 4.355755D-01 MO Center= 7.5D-01, 1.2D-01, 3.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 9.103368 12 N py 169 7.800966 7 C s 200 -7.712180 8 C py 430 7.613141 16 N s 132 7.047442 5 C py 44 -6.965331 2 N px 258 -5.917310 10 C py 102 5.415886 4 C px 343 -5.350971 13 O s 199 4.966568 8 C px Vector 134 Occ=0.000000D+00 E= 4.369382D-01 MO Center= -4.5D-01, -2.2D-01, -1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 13.908882 8 C py 132 -11.512489 5 C py 432 -9.889464 16 N py 103 8.860961 4 C py 104 8.362279 4 C pz 130 -5.686320 5 C s 169 5.590458 7 C s 45 -5.078842 2 N py 288 -5.023375 11 C pz 102 4.994956 4 C px Vector 135 Occ=0.000000D+00 E= 4.400920D-01 MO Center= 4.0D-01, -2.4D-01, -1.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.324386 7 C s 102 11.619119 4 C px 199 11.111704 8 C px 130 -9.949665 5 C s 259 9.781393 10 C pz 201 9.261450 8 C pz 230 -9.228193 9 C pz 257 8.733974 10 C px 44 -8.416010 2 N px 430 7.610637 16 N s Vector 136 Occ=0.000000D+00 E= 4.425041D-01 MO Center= -5.3D-01, 9.2D-01, 1.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.891257 10 C px 546 8.596775 23 H s 229 8.252032 9 C py 286 -8.219691 11 C px 401 -6.784524 15 O s 199 6.671353 8 C px 102 6.502522 4 C px 228 -6.194573 9 C px 200 -5.683990 8 C py 131 -4.918603 5 C px Vector 137 Occ=0.000000D+00 E= 4.473241D-01 MO Center= 2.2D-01, -3.0D-01, 2.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.476315 10 C px 287 -7.843934 11 C py 103 7.658367 4 C py 315 -5.827109 12 N px 169 -5.774791 7 C s 104 4.894584 4 C pz 228 -4.896863 9 C px 401 4.700042 15 O s 314 4.617809 12 N s 200 -4.569796 8 C py Vector 138 Occ=0.000000D+00 E= 4.496521D-01 MO Center= 4.6D-01, -1.5D-01, 9.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.681755 7 C s 130 -10.746607 5 C s 103 -8.895673 4 C py 133 8.794035 5 C pz 286 8.837392 11 C px 132 8.311571 5 C py 287 8.112670 11 C py 316 7.580953 12 N py 43 7.298128 2 N s 314 -6.870812 12 N s Vector 139 Occ=0.000000D+00 E= 4.590345D-01 MO Center= -5.8D-02, -6.6D-01, 5.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 11.242870 5 C py 169 -11.061892 7 C s 229 8.893392 9 C py 287 8.369287 11 C py 45 8.188493 2 N py 103 -7.660567 4 C py 258 -7.561194 10 C py 14 6.972929 1 O s 257 6.825039 10 C px 315 -6.270841 12 N px Vector 140 Occ=0.000000D+00 E= 4.603764D-01 MO Center= 2.8D-01, -4.5D-01, 6.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 258 7.707297 10 C py 316 -7.045486 12 N py 169 -5.785643 7 C s 401 -5.481915 15 O s 228 5.191692 9 C px 45 5.161931 2 N py 431 4.759985 16 N px 287 -4.662549 11 C py 343 4.625000 13 O s 132 4.535495 5 C py Vector 141 Occ=0.000000D+00 E= 4.643815D-01 MO Center= -7.2D-02, -1.4D-01, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 13.418443 5 C py 286 -7.732951 11 C px 44 -7.440610 2 N px 316 -7.318624 12 N py 200 -6.177768 8 C py 104 6.071221 4 C pz 430 -5.990276 16 N s 102 5.868347 4 C px 343 5.826397 13 O s 46 -5.545401 2 N pz Vector 142 Occ=0.000000D+00 E= 4.736993D-01 MO Center= 4.5D-01, 4.8D-02, 2.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 10.329817 15 O s 257 -9.275033 10 C px 169 8.987862 7 C s 546 -8.291713 23 H s 44 7.868519 2 N px 228 7.734771 9 C px 315 7.445398 12 N px 97 -6.408316 4 C s 102 -5.859631 4 C px 286 5.483188 11 C px Vector 143 Occ=0.000000D+00 E= 4.766842D-01 MO Center= -2.2D-02, -5.1D-01, -2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.895255 7 C s 43 10.377908 2 N s 130 -9.740692 5 C s 430 9.484261 16 N s 133 7.349910 5 C pz 252 -6.808208 10 C s 14 -6.674764 1 O s 228 6.185761 9 C px 45 -6.006685 2 N py 287 5.476038 11 C py Vector 144 Occ=0.000000D+00 E= 4.858666D-01 MO Center= -8.8D-02, 1.1D+00, 1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 10.344212 8 C px 200 -9.642927 8 C py 194 8.858556 8 C s 432 8.770975 16 N py 430 8.538919 16 N s 169 7.340245 7 C s 431 -7.246022 16 N px 228 -6.255062 9 C px 546 -5.469611 23 H s 133 5.346089 5 C pz Vector 145 Occ=0.000000D+00 E= 4.965863D-01 MO Center= 5.5D-01, 1.0D-01, 1.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 12.209742 11 C px 102 -9.902660 4 C px 257 -9.263042 10 C px 200 -8.370707 8 C py 229 8.044672 9 C py 258 -7.976086 10 C py 132 7.813860 5 C py 316 7.743568 12 N py 287 6.904093 11 C py 44 6.854218 2 N px Vector 146 Occ=0.000000D+00 E= 5.015491D-01 MO Center= 2.8D-01, 9.2D-02, 1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.430247 7 C s 314 14.584621 12 N s 130 -11.125661 5 C s 43 10.835080 2 N s 372 -8.066066 14 O s 228 7.990954 9 C px 133 7.727067 5 C pz 257 -7.232380 10 C px 343 -6.202684 13 O s 102 5.699432 4 C px Vector 147 Occ=0.000000D+00 E= 5.059958D-01 MO Center= 1.8D-01, -7.3D-01, -1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 24.570670 2 N s 314 13.254338 12 N s 257 -12.070590 10 C px 132 9.199855 5 C py 72 -8.636089 3 O s 229 8.556847 9 C py 287 8.501324 11 C py 315 7.837616 12 N px 343 -7.378498 13 O s 258 -7.279361 10 C py Vector 148 Occ=0.000000D+00 E= 5.155318D-01 MO Center= 3.9D-01, 3.1D-02, 4.0D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 23.879687 12 N s 169 20.496565 7 C s 430 -13.791151 16 N s 43 -13.664895 2 N s 257 -11.133888 10 C px 133 10.909294 5 C pz 200 9.682458 8 C py 130 -9.605858 5 C s 372 -8.825984 14 O s 459 7.973569 17 O s Vector 149 Occ=0.000000D+00 E= 5.305197D-01 MO Center= -1.2D+00, -2.1D-02, -2.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.963431 7 C s 430 16.015666 16 N s 199 14.548950 8 C px 200 -13.930998 8 C py 257 10.932104 10 C px 133 10.055168 5 C pz 431 -9.631994 16 N px 287 -9.090087 11 C py 432 8.736607 16 N py 228 -8.022741 9 C px Vector 150 Occ=0.000000D+00 E= 5.335438D-01 MO Center= 5.8D-01, -7.9D-01, 2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.054771 2 N s 72 -8.010072 3 O s 316 5.452409 12 N py 131 5.259020 5 C px 286 5.102538 11 C px 314 5.113771 12 N s 343 -5.060171 13 O s 169 -4.967693 7 C s 430 -4.920862 16 N s 223 4.340611 9 C s Vector 151 Occ=0.000000D+00 E= 5.386829D-01 MO Center= -3.2D-01, 9.7D-01, 1.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -14.671869 16 N s 43 14.314636 2 N s 132 8.729340 5 C py 488 8.018966 18 O s 14 -7.522181 1 O s 459 6.280156 17 O s 169 5.814368 7 C s 126 -5.390854 5 C s 402 4.014256 15 O px 372 -3.887377 14 O s Vector 152 Occ=0.000000D+00 E= 5.495555D-01 MO Center= -8.6D-02, -1.5D-01, 5.2D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 24.150971 2 N s 314 -18.045698 12 N s 430 -17.603099 16 N s 169 16.669449 7 C s 257 13.450260 10 C px 103 12.647373 4 C py 372 12.398447 14 O s 102 11.917990 4 C px 401 10.903288 15 O s 14 -10.430404 1 O s Vector 153 Occ=0.000000D+00 E= 5.642910D-01 MO Center= 7.6D-01, 2.8D-01, 4.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 21.685950 12 N s 169 -15.299461 7 C s 430 -14.781920 16 N s 257 -12.913839 10 C px 343 -12.089912 13 O s 126 11.942745 5 C s 199 -9.378704 8 C px 133 -8.263198 5 C pz 102 -7.852728 4 C px 488 7.346145 18 O s Vector 154 Occ=0.000000D+00 E= 5.710223D-01 MO Center= -6.6D-01, 4.1D-01, -6.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 21.958061 16 N s 488 -17.395469 18 O s 314 14.110071 12 N s 43 -11.370508 2 N s 169 -11.275987 7 C s 200 -10.671968 8 C py 281 -9.933018 11 C s 229 8.776689 9 C py 258 -7.863085 10 C py 257 -7.803350 10 C px Vector 155 Occ=0.000000D+00 E= 5.783019D-01 MO Center= -5.6D-01, -9.5D-01, -7.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 33.132224 2 N s 72 -17.142927 3 O s 103 14.990282 4 C py 102 11.757840 4 C px 281 -9.083901 11 C s 44 -8.765569 2 N px 287 -6.455327 11 C py 130 -6.236262 5 C s 488 5.940277 18 O s 227 -5.567722 9 C s Vector 156 Occ=0.000000D+00 E= 5.826420D-01 MO Center= -1.2D-01, 4.3D-01, -2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 26.759212 16 N s 199 14.785610 8 C px 200 -13.516440 8 C py 169 12.435497 7 C s 488 -11.278190 18 O s 257 9.742832 10 C px 130 -8.397692 5 C s 223 -8.022744 9 C s 431 -7.646197 16 N px 459 -6.292924 17 O s Vector 157 Occ=0.000000D+00 E= 5.912823D-01 MO Center= 3.6D-01, -1.9D-01, -1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 25.807409 16 N s 459 -12.738776 17 O s 372 -12.477077 14 O s 169 11.538292 7 C s 14 -11.163206 1 O s 72 10.281026 3 O s 200 -9.946086 8 C py 316 -9.957486 12 N py 343 9.865298 13 O s 126 -8.746232 5 C s Vector 158 Occ=0.000000D+00 E= 5.991742D-01 MO Center= -6.3D-01, 1.4D-01, -6.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.868422 7 C s 459 -20.709653 17 O s 133 15.060691 5 C pz 430 12.233959 16 N s 431 12.121658 16 N px 14 -11.586500 1 O s 488 10.542471 18 O s 432 10.457388 16 N py 257 -10.274138 10 C px 343 -9.576102 13 O s Vector 159 Occ=0.000000D+00 E= 6.027816D-01 MO Center= -6.5D-01, -2.9D-01, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.599443 18 O s 72 9.738034 3 O s 430 -8.261305 16 N s 314 -6.505913 12 N s 431 5.903529 16 N px 194 5.723257 8 C s 43 -5.580845 2 N s 223 5.062662 9 C s 343 4.986782 13 O s 126 4.795264 5 C s Vector 160 Occ=0.000000D+00 E= 6.068448D-01 MO Center= 2.0D-01, -2.0D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.936656 7 C s 430 18.639457 16 N s 126 14.979946 5 C s 43 13.882873 2 N s 314 -13.132049 12 N s 130 -12.876537 5 C s 343 11.006168 13 O s 257 10.611062 10 C px 133 9.404484 5 C pz 199 9.378584 8 C px Vector 161 Occ=0.000000D+00 E= 6.158175D-01 MO Center= -5.2D-01, -3.8D-01, -9.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 12.786182 2 N px 132 -12.444529 5 C py 286 12.403361 11 C px 343 -11.600562 13 O s 316 11.067755 12 N py 169 10.817360 7 C s 14 -10.634512 1 O s 72 10.540725 3 O s 430 8.321959 16 N s 102 -7.292022 4 C px Vector 162 Occ=0.000000D+00 E= 6.212593D-01 MO Center= 6.7D-01, 1.8D-01, 4.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 20.144877 12 N py 459 -19.321606 17 O s 372 18.978480 14 O s 343 -17.020747 13 O s 430 14.180329 16 N s 258 -11.523280 10 C py 200 -10.971629 8 C py 132 10.694411 5 C py 103 -10.491831 4 C py 14 9.915970 1 O s Vector 163 Occ=0.000000D+00 E= 6.381975D-01 MO Center= -4.5D-01, -9.9D-01, -4.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 19.261104 1 O s 44 -17.726100 2 N px 72 -17.701422 3 O s 45 8.496877 2 N py 132 8.491605 5 C py 286 -8.044935 11 C px 316 -7.889874 12 N py 430 -7.895694 16 N s 46 -7.307208 2 N pz 343 6.443327 13 O s Vector 164 Occ=0.000000D+00 E= 6.406880D-01 MO Center= -9.9D-02, -2.1D-01, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.104230 7 C s 72 -7.321577 3 O s 257 6.991070 10 C px 430 6.434741 16 N s 488 -6.436306 18 O s 43 6.354466 2 N s 199 5.846630 8 C px 126 -5.771654 5 C s 314 -5.551038 12 N s 223 5.413866 9 C s Vector 165 Occ=0.000000D+00 E= 6.455252D-01 MO Center= 2.0D-01, 3.3D-01, -7.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 16.931105 18 O s 459 -15.601879 17 O s 372 -14.455067 14 O s 431 12.414618 16 N px 316 -12.234747 12 N py 343 10.604297 13 O s 228 9.413039 9 C px 432 8.845445 16 N py 169 -7.858672 7 C s 433 7.474026 16 N pz Vector 166 Occ=0.000000D+00 E= 6.572836D-01 MO Center= 4.9D-02, -6.0D-01, -2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.746936 7 C s 72 -11.608212 3 O s 43 10.490427 2 N s 133 10.390679 5 C pz 102 10.240480 4 C px 316 -10.187203 12 N py 44 -9.877228 2 N px 372 -8.244893 14 O s 130 -8.056904 5 C s 343 7.945280 13 O s Vector 167 Occ=0.000000D+00 E= 6.645814D-01 MO Center= -1.0D+00, -2.4D-01, -1.3D+00, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.054072 7 C s 43 -10.179221 2 N s 430 -9.116725 16 N s 459 8.914911 17 O s 165 8.288640 7 C s 252 -7.285022 10 C s 103 -7.084474 4 C py 200 6.686567 8 C py 431 -5.257366 16 N px 194 5.099086 8 C s Vector 168 Occ=0.000000D+00 E= 6.661563D-01 MO Center= -1.0D+00, -1.9D-01, -6.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -13.683137 4 C s 43 13.428692 2 N s 14 -10.551379 1 O s 488 -10.232290 18 O s 459 9.108502 17 O s 431 -8.946628 16 N px 132 -7.642200 5 C py 44 7.514470 2 N px 194 6.637944 8 C s 103 5.938038 4 C py Vector 169 Occ=0.000000D+00 E= 6.750698D-01 MO Center= -7.1D-01, 2.8D-01, -1.5D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.174142 7 C s 165 10.631795 7 C s 133 8.508655 5 C pz 223 -8.406131 9 C s 194 7.056719 8 C s 130 -6.733546 5 C s 459 6.664104 17 O s 431 -6.514049 16 N px 488 -5.967457 18 O s 14 5.149326 1 O s Vector 170 Occ=0.000000D+00 E= 6.771988D-01 MO Center= -6.4D-01, -1.6D-01, -1.1D+00, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.014289 7 C s 133 7.895941 5 C pz 130 -7.583775 5 C s 430 7.282171 16 N s 199 5.535018 8 C px 459 -4.986580 17 O s 165 4.932752 7 C s 72 -4.795858 3 O s 44 -4.766541 2 N px 194 -4.691566 8 C s Vector 171 Occ=0.000000D+00 E= 6.871271D-01 MO Center= 4.7D-01, 4.7D-01, -1.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -8.715657 10 C s 194 7.927693 8 C s 430 -7.409990 16 N s 314 5.846572 12 N s 131 4.206868 5 C px 126 -4.054169 5 C s 315 -4.017889 12 N px 223 3.387184 9 C s 281 -3.334128 11 C s 431 -3.329376 16 N px Vector 172 Occ=0.000000D+00 E= 6.904087D-01 MO Center= -3.7D-01, 2.2D-01, -5.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 13.268534 16 N s 316 11.998277 12 N py 286 10.839179 11 C px 44 10.625084 2 N px 72 10.349014 3 O s 343 -10.040775 13 O s 488 -9.769144 18 O s 14 -8.398796 1 O s 199 7.708659 8 C px 372 7.396041 14 O s Vector 173 Occ=0.000000D+00 E= 6.945220D-01 MO Center= -4.1D-01, 7.2D-01, -4.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.601283 7 C s 130 -10.492013 5 C s 430 10.002005 16 N s 199 9.508739 8 C px 431 -9.112228 16 N px 488 -8.965063 18 O s 102 8.643357 4 C px 72 -8.335069 3 O s 314 8.230569 12 N s 133 7.655531 5 C pz Vector 174 Occ=0.000000D+00 E= 7.077456D-01 MO Center= 1.6D-02, 3.7D-01, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.592293 12 N s 126 6.862886 5 C s 252 -6.166118 10 C s 432 5.138759 16 N py 343 -5.092953 13 O s 194 4.948590 8 C s 229 4.598377 9 C py 43 -4.543756 2 N s 165 -4.186231 7 C s 459 -3.651268 17 O s Vector 175 Occ=0.000000D+00 E= 7.187007D-01 MO Center= -1.3D-01, 1.3D-01, -1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -9.793862 12 N s 257 9.100279 10 C px 252 8.959506 10 C s 194 8.240417 8 C s 132 7.502005 5 C py 199 7.011177 8 C px 372 6.490934 14 O s 228 -6.422113 9 C px 126 -6.360916 5 C s 223 -6.309540 9 C s Vector 176 Occ=0.000000D+00 E= 7.287194D-01 MO Center= -2.6D-01, -1.3D-01, -6.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.353511 7 C s 126 -14.485158 5 C s 130 -12.400792 5 C s 165 12.363618 7 C s 133 8.915207 5 C pz 97 8.389172 4 C s 102 7.863630 4 C px 316 -6.139583 12 N py 172 5.992390 7 C pz 314 -5.511266 12 N s Vector 177 Occ=0.000000D+00 E= 7.317280D-01 MO Center= 2.1D-01, 2.0D-01, 1.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.606127 12 N s 546 7.369950 23 H s 252 -7.190755 10 C s 459 -4.657890 17 O s 372 -4.477563 14 O s 401 -4.232746 15 O s 343 -3.832055 13 O s 44 -3.809404 2 N px 126 3.728342 5 C s 431 3.737423 16 N px Vector 178 Occ=0.000000D+00 E= 7.395079D-01 MO Center= -2.8D-01, -1.2D-01, -6.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.063653 7 C s 130 -11.184283 5 C s 43 9.794591 2 N s 133 9.129312 5 C pz 165 6.950492 7 C s 430 6.943197 16 N s 172 6.280823 7 C pz 198 -6.150320 8 C s 459 -5.640391 17 O s 316 5.597609 12 N py Vector 179 Occ=0.000000D+00 E= 7.481856D-01 MO Center= -1.7D-01, 1.7D-01, 2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.380605 5 C s 252 11.785261 10 C s 281 -9.141794 11 C s 131 -8.663320 5 C px 546 -7.699482 23 H s 314 -7.250532 12 N s 287 6.167630 11 C py 194 -5.953392 8 C s 343 5.684690 13 O s 430 5.693311 16 N s Vector 180 Occ=0.000000D+00 E= 7.589747D-01 MO Center= -3.6D-02, 8.2D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 12.832611 23 H s 401 -10.222026 15 O s 200 10.004405 8 C py 223 8.612872 9 C s 169 6.376531 7 C s 316 -6.052906 12 N py 372 -5.275081 14 O s 194 5.161301 8 C s 130 -5.131324 5 C s 132 -5.038986 5 C py Vector 181 Occ=0.000000D+00 E= 7.696061D-01 MO Center= -1.1D+00, -1.1D-01, -1.7D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.114067 7 C s 165 10.857010 7 C s 130 -9.082939 5 C s 131 8.113215 5 C px 286 6.669789 11 C px 516 -5.583648 20 H s 257 -5.259258 10 C px 506 -5.230898 19 H s 172 4.644833 7 C pz 526 -4.633237 21 H s Vector 182 Occ=0.000000D+00 E= 7.800798D-01 MO Center= 4.3D-02, -7.5D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.895354 7 C s 130 -13.656642 5 C s 43 12.512262 2 N s 430 9.989463 16 N s 133 9.604717 5 C pz 287 -8.338904 11 C py 546 -7.525793 23 H s 102 6.931491 4 C px 536 -6.852949 22 H s 199 6.531765 8 C px Vector 183 Occ=0.000000D+00 E= 8.008023D-01 MO Center= 5.7D-02, -3.4D-01, 3.7D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.280065 9 C s 169 8.989668 7 C s 401 -6.618017 15 O s 131 -6.494865 5 C px 281 5.408392 11 C s 252 -5.052253 10 C s 133 4.686502 5 C pz 43 4.258212 2 N s 165 4.241987 7 C s 126 3.869982 5 C s Vector 184 Occ=0.000000D+00 E= 8.076028D-01 MO Center= 2.6D-01, -2.1D-01, 5.5D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.099444 7 C s 130 -15.842958 5 C s 43 12.804214 2 N s 102 10.893898 4 C px 133 10.694172 5 C pz 199 8.316816 8 C px 72 -6.798262 3 O s 281 -6.459922 11 C s 430 6.172892 16 N s 198 -6.072355 8 C s Vector 185 Occ=0.000000D+00 E= 8.109615D-01 MO Center= -1.2D-01, -4.7D-01, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.977367 4 C s 43 -13.877205 2 N s 430 12.972025 16 N s 252 -11.462738 10 C s 314 9.844127 12 N s 223 9.251070 9 C s 194 -8.976513 8 C s 401 -6.782151 15 O s 488 -6.407584 18 O s 546 6.416934 23 H s Vector 186 Occ=0.000000D+00 E= 8.272497D-01 MO Center= -2.4D-01, 6.4D-03, -2.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.582907 16 N s 169 12.651345 7 C s 165 10.001298 7 C s 194 -9.915423 8 C s 130 -8.032431 5 C s 199 6.728629 8 C px 102 5.648060 4 C px 223 4.879963 9 C s 133 4.591066 5 C pz 129 4.404686 5 C pz Vector 187 Occ=0.000000D+00 E= 8.375195D-01 MO Center= 4.6D-01, 2.8D-01, 5.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.280086 9 C s 310 -7.503585 12 N s 195 -6.559095 8 C px 97 -6.147868 4 C s 430 -6.124992 16 N s 194 -6.002245 8 C s 224 -5.366427 9 C px 229 5.142059 9 C py 165 4.817647 7 C s 169 -4.616070 7 C s Vector 188 Occ=0.000000D+00 E= 8.479672D-01 MO Center= 2.6D-01, -6.4D-01, 2.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 17.533190 10 C s 43 -12.353564 2 N s 130 11.737229 5 C s 169 -11.133708 7 C s 314 -9.450073 12 N s 223 -7.184244 9 C s 281 -7.003211 11 C s 97 6.796541 4 C s 165 -6.225974 7 C s 133 -5.817398 5 C pz Vector 189 Occ=0.000000D+00 E= 8.496903D-01 MO Center= 4.1D-01, 3.0D-01, 2.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 9.684626 7 C s 169 7.501522 7 C s 430 6.935102 16 N s 314 -6.330542 12 N s 546 5.924096 23 H s 194 -5.313761 8 C s 199 5.256196 8 C px 130 -5.195036 5 C s 401 -4.959938 15 O s 126 -4.854023 5 C s Vector 190 Occ=0.000000D+00 E= 8.683293D-01 MO Center= 5.7D-01, -3.1D-01, 2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.354661 9 C s 194 -9.878638 8 C s 39 -6.627593 2 N s 97 6.447811 4 C s 430 6.388684 16 N s 310 6.013292 12 N s 488 -4.864769 18 O s 546 4.266970 23 H s 281 -4.129433 11 C s 130 -3.927969 5 C s Vector 191 Occ=0.000000D+00 E= 8.710250D-01 MO Center= 1.7D-01, 8.0D-01, 1.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 7.553299 23 H s 401 -5.748395 15 O s 223 -5.569116 9 C s 165 5.342104 7 C s 314 5.042990 12 N s 194 -4.699757 8 C s 430 4.317539 16 N s 281 4.222266 11 C s 254 3.863101 10 C py 169 3.754624 7 C s Vector 192 Occ=0.000000D+00 E= 8.839321D-01 MO Center= -4.4D-01, -3.1D-01, -3.0D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.963494 4 C s 126 -11.732514 5 C s 169 10.908983 7 C s 165 10.570441 7 C s 223 -10.203361 9 C s 194 8.225919 8 C s 133 6.830947 5 C pz 43 -5.318964 2 N s 282 4.571425 11 C px 401 4.145246 15 O s Vector 193 Occ=0.000000D+00 E= 8.861127D-01 MO Center= -6.6D-01, 2.5D-01, -4.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 9.011816 7 C s 426 -8.827722 16 N s 43 7.562764 2 N s 252 6.687080 10 C s 130 -6.123800 5 C s 97 -5.425597 4 C s 126 -5.128402 5 C s 430 4.930673 16 N s 223 -4.656098 9 C s 194 4.156030 8 C s Vector 194 Occ=0.000000D+00 E= 8.925381D-01 MO Center= -1.1D-02, -2.5D-01, 1.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 7.941776 23 H s 98 -7.073500 4 C px 281 6.885741 11 C s 128 6.393604 5 C py 195 6.345518 8 C px 401 -6.005196 15 O s 430 5.951896 16 N s 39 -5.540595 2 N s 223 -5.544113 9 C s 426 5.199144 16 N s Vector 195 Occ=0.000000D+00 E= 9.063304D-01 MO Center= -3.5D-01, 1.6D-01, -1.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.939727 11 C s 97 -9.105536 4 C s 254 5.043919 10 C py 165 -4.782845 7 C s 426 -4.167385 16 N s 45 3.980806 2 N py 225 3.886421 9 C py 132 3.588594 5 C py 196 -3.542675 8 C py 224 -3.495100 9 C px Vector 196 Occ=0.000000D+00 E= 9.119478D-01 MO Center= 3.2D-01, 3.5D-01, 2.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.078369 11 C s 257 6.293468 10 C px 224 -6.258159 9 C px 254 5.932378 10 C py 252 -5.620174 10 C s 546 5.035745 23 H s 199 4.875243 8 C px 228 -4.795878 9 C px 283 4.395216 11 C py 195 -4.173038 8 C px Vector 197 Occ=0.000000D+00 E= 9.206306D-01 MO Center= 6.7D-02, -1.4D-01, -4.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 22.638309 11 C s 252 -14.043005 10 C s 97 -11.068314 4 C s 98 -8.785814 4 C px 401 7.038211 15 O s 546 -7.039778 23 H s 430 -6.343129 16 N s 43 -6.247860 2 N s 102 -5.023089 4 C px 199 -4.689150 8 C px Vector 198 Occ=0.000000D+00 E= 9.326321D-01 MO Center= -5.0D-01, 5.4D-01, -4.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.692406 7 C s 194 -10.475012 8 C s 169 -9.603732 7 C s 223 8.820284 9 C s 401 -6.362852 15 O s 546 5.609497 23 H s 459 -5.116757 17 O s 130 4.664408 5 C s 97 -4.433031 4 C s 129 4.401870 5 C pz Vector 199 Occ=0.000000D+00 E= 9.591160D-01 MO Center= 4.1D-02, -2.0D-01, 2.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.668080 16 N s 39 5.530827 2 N s 401 -5.359751 15 O s 225 5.108984 9 C py 430 4.811110 16 N s 252 4.495430 10 C s 43 4.348479 2 N s 196 -3.908680 8 C py 253 -3.538426 10 C px 194 -3.423411 8 C s Vector 200 Occ=0.000000D+00 E= 9.672717D-01 MO Center= -1.3D-01, -4.3D-01, -3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.750225 7 C s 133 9.170850 5 C pz 39 7.073848 2 N s 130 -6.095332 5 C s 281 -5.045636 11 C s 310 5.041963 12 N s 401 -4.872634 15 O s 199 4.739483 8 C px 43 4.506302 2 N s 99 4.521067 4 C py Vector 201 Occ=0.000000D+00 E= 9.847679D-01 MO Center= 1.1D+00, -6.5D-02, 3.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.482479 7 C s 133 3.640970 5 C pz 259 3.400478 10 C pz 223 -3.287669 9 C s 317 -2.965552 12 N pz 316 -2.886630 12 N py 102 2.704665 4 C px 103 2.549026 4 C py 426 2.466414 16 N s 281 -2.267687 11 C s Vector 202 Occ=0.000000D+00 E= 9.908277D-01 MO Center= -1.0D+00, -5.3D-02, -6.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 -3.928240 8 C py 132 3.647039 5 C py 201 2.868788 8 C pz 104 -2.843580 4 C pz 401 2.655542 15 O s 252 -2.625355 10 C s 432 2.372593 16 N py 196 2.360587 8 C py 103 -2.266467 4 C py 310 2.084077 12 N s Vector 203 Occ=0.000000D+00 E= 9.994355D-01 MO Center= -7.3D-01, -6.4D-02, -5.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.591957 10 C s 310 -4.317372 12 N s 254 4.042881 10 C py 201 3.970814 8 C pz 223 -3.919518 9 C s 104 -3.830391 4 C pz 257 3.568278 10 C px 102 3.314980 4 C px 286 -3.026388 11 C px 44 -3.010965 2 N px Vector 204 Occ=0.000000D+00 E= 1.015043D+00 MO Center= -2.8D-01, 3.3D-02, -5.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.995414 10 C s 225 5.812734 9 C py 401 -5.773313 15 O s 97 5.715561 4 C s 281 -5.053554 11 C s 430 4.970562 16 N s 310 -4.688850 12 N s 39 -4.165431 2 N s 196 -4.062440 8 C py 223 3.146586 9 C s Vector 205 Occ=0.000000D+00 E= 1.023844D+00 MO Center= 5.8D-03, -3.8D-01, -2.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.345380 8 C s 426 -6.615551 16 N s 43 6.126747 2 N s 314 -6.039995 12 N s 310 -5.488922 12 N s 126 -5.394141 5 C s 281 4.435088 11 C s 98 -4.336729 4 C px 132 4.268507 5 C py 253 4.254801 10 C px Vector 206 Occ=0.000000D+00 E= 1.033548D+00 MO Center= 6.1D-01, 1.3D-01, 2.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.251526 9 C s 254 -7.688582 10 C py 252 -7.507819 10 C s 126 -7.290429 5 C s 224 4.292010 9 C px 282 -3.966238 11 C px 431 3.693152 16 N px 401 -3.396650 15 O s 228 3.245440 9 C px 314 3.216080 12 N s Vector 207 Occ=0.000000D+00 E= 1.048359D+00 MO Center= 1.4D+00, 2.3D-01, 4.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.731889 5 C s 310 -8.567221 12 N s 314 7.635864 12 N s 254 -5.446336 10 C py 165 -4.909310 7 C s 311 4.745222 12 N px 253 4.719622 10 C px 196 4.632209 8 C py 252 4.643207 10 C s 225 -4.522081 9 C py Vector 208 Occ=0.000000D+00 E= 1.049465D+00 MO Center= -1.1D+00, -7.9D-01, -6.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.550774 2 N s 126 9.926468 5 C s 39 -6.695051 2 N s 430 -5.512751 16 N s 223 -4.814753 9 C s 99 -4.757766 4 C py 14 -4.355071 1 O s 97 4.182169 4 C s 195 4.117860 8 C px 41 -3.660312 2 N py Vector 209 Occ=0.000000D+00 E= 1.058387D+00 MO Center= -1.4D-01, 4.0D-01, 3.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.560283 5 C s 252 -11.907616 10 C s 430 10.447664 16 N s 194 -8.008645 8 C s 225 -5.638660 9 C py 97 -5.429816 4 C s 459 -5.253693 17 O s 99 -4.844105 4 C py 228 4.720983 9 C px 314 -4.574645 12 N s Vector 210 Occ=0.000000D+00 E= 1.070273D+00 MO Center= 9.6D-02, -2.7D-02, -1.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.563964 5 C s 281 -7.281847 11 C s 169 -7.217216 7 C s 165 -5.715920 7 C s 130 5.116073 5 C s 224 5.002591 9 C px 43 -4.607070 2 N s 97 -4.588604 4 C s 254 -4.505260 10 C py 133 -4.443541 5 C pz Vector 211 Occ=0.000000D+00 E= 1.082665D+00 MO Center= 8.6D-02, 1.7D-01, -2.0D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.445357 8 C s 426 -7.516628 16 N s 165 5.979492 7 C s 223 -5.285625 9 C s 253 -4.658882 10 C px 196 4.611132 8 C py 126 -4.539351 5 C s 169 4.539800 7 C s 310 4.197821 12 N s 431 -3.986999 16 N px Vector 212 Occ=0.000000D+00 E= 1.106420D+00 MO Center= 3.1D-01, 1.1D+00, 1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.076072 5 C s 224 11.299939 9 C px 194 11.052509 8 C s 169 -8.123394 7 C s 426 -8.126610 16 N s 252 -7.674494 10 C s 196 7.469667 8 C py 254 -6.043845 10 C py 430 -5.535098 16 N s 165 -5.478410 7 C s Vector 213 Occ=0.000000D+00 E= 1.116974D+00 MO Center= 1.8D-01, -1.0D-01, 1.4D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.872878 11 C s 97 -6.217989 4 C s 310 -5.778631 12 N s 252 -5.745052 10 C s 253 5.474125 10 C px 43 5.346539 2 N s 194 -4.893651 8 C s 223 4.889506 9 C s 430 -4.626998 16 N s 165 4.381010 7 C s Vector 214 Occ=0.000000D+00 E= 1.124119D+00 MO Center= 1.5D-01, 4.1D-02, 4.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.990430 5 C s 169 -8.130145 7 C s 194 -7.617087 8 C s 43 -7.182388 2 N s 99 -6.164171 4 C py 130 4.983913 5 C s 254 4.953519 10 C py 283 4.723522 11 C py 224 -4.094357 9 C px 282 3.631881 11 C px Vector 215 Occ=0.000000D+00 E= 1.145126D+00 MO Center= -4.4D-01, -4.3D-01, -3.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.252992 9 C s 252 -10.389053 10 C s 126 -9.550597 5 C s 97 -9.027997 4 C s 281 8.750273 11 C s 253 8.677232 10 C px 430 6.820702 16 N s 43 -5.673308 2 N s 132 -5.332049 5 C py 39 5.246530 2 N s Vector 216 Occ=0.000000D+00 E= 1.154519D+00 MO Center= 4.4D-01, -1.4D-01, 5.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -11.423754 8 C s 126 10.777603 5 C s 97 -9.546049 4 C s 281 8.699534 11 C s 223 6.595187 9 C s 253 5.312016 10 C px 43 -4.940167 2 N s 282 -4.429232 11 C px 196 4.270726 8 C py 225 -3.929712 9 C py Vector 217 Occ=0.000000D+00 E= 1.160760D+00 MO Center= -4.2D-01, -4.5D-01, -4.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.958873 5 C s 310 8.655201 12 N s 252 -8.397472 10 C s 43 5.624285 2 N s 196 5.541128 8 C py 39 -5.451503 2 N s 253 -4.598120 10 C px 131 -4.455857 5 C px 99 -3.707589 4 C py 224 3.281622 9 C px Vector 218 Occ=0.000000D+00 E= 1.173315D+00 MO Center= -2.9D-01, -2.1D-02, -3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.437022 5 C s 426 -5.410383 16 N s 169 5.302458 7 C s 194 -5.142006 8 C s 224 -4.783321 9 C px 310 -4.221225 12 N s 195 -4.091117 8 C px 132 -2.906763 5 C py 200 2.920282 8 C py 223 2.709309 9 C s Vector 219 Occ=0.000000D+00 E= 1.175103D+00 MO Center= 1.5D+00, -2.4D-01, 4.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 8.116623 10 C s 430 -4.876400 16 N s 343 -4.742664 13 O s 311 3.499521 12 N px 314 3.257100 12 N s 372 -3.201275 14 O s 281 -3.050377 11 C s 286 2.604323 11 C px 488 2.510844 18 O s 310 2.319891 12 N s Vector 220 Occ=0.000000D+00 E= 1.185592D+00 MO Center= -4.1D-01, 5.8D-02, -4.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.312004 9 C s 281 11.585624 11 C s 252 -11.395780 10 C s 97 -9.613526 4 C s 126 9.431602 5 C s 165 9.335021 7 C s 253 7.994482 10 C px 225 -7.098772 9 C py 194 -6.645039 8 C s 169 6.371445 7 C s Vector 221 Occ=0.000000D+00 E= 1.187674D+00 MO Center= -4.6D-01, -3.7D-01, -2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -7.552704 16 N s 126 7.008202 5 C s 39 -5.531002 2 N s 127 5.256746 5 C px 195 -5.241464 8 C px 401 4.775848 15 O s 196 4.735546 8 C py 252 -4.358724 10 C s 165 -3.604240 7 C s 14 3.568376 1 O s Vector 222 Occ=0.000000D+00 E= 1.192332D+00 MO Center= -5.9D-01, 1.3D+00, 2.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.301344 5 C s 97 -8.336854 4 C s 426 -6.818537 16 N s 459 6.679249 17 O s 281 5.161285 11 C s 99 -4.482585 4 C py 430 -4.277828 16 N s 401 -4.145660 15 O s 252 -3.944749 10 C s 196 3.799158 8 C py Vector 223 Occ=0.000000D+00 E= 1.199304D+00 MO Center= -4.9D-03, -1.6D+00, -9.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.073844 7 C s 165 4.830907 7 C s 194 -4.164869 8 C s 281 3.475772 11 C s 126 -3.400126 5 C s 310 -3.416359 12 N s 223 3.334667 9 C s 430 -3.347729 16 N s 343 3.310279 13 O s 43 3.113983 2 N s Vector 224 Occ=0.000000D+00 E= 1.206422D+00 MO Center= -1.7D-01, 3.3D-02, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.806569 11 C s 252 -7.320965 10 C s 223 6.953916 9 C s 194 -5.439988 8 C s 253 5.438942 10 C px 283 3.876629 11 C py 39 -3.456783 2 N s 225 -3.316963 9 C py 43 -3.245051 2 N s 126 3.004439 5 C s Vector 225 Occ=0.000000D+00 E= 1.209651D+00 MO Center= 6.2D-01, -1.4D+00, 5.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.797863 5 C s 97 -5.598492 4 C s 165 -3.765646 7 C s 43 -3.577539 2 N s 194 3.124827 8 C s 223 -3.020939 9 C s 169 -2.924603 7 C s 257 2.642688 10 C px 228 -2.562677 9 C px 104 -2.399092 4 C pz Vector 226 Occ=0.000000D+00 E= 1.213987D+00 MO Center= 6.0D-02, 1.3D-01, 2.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.523039 7 C s 39 -6.398448 2 N s 426 5.959224 16 N s 165 5.271597 7 C s 99 -5.091672 4 C py 132 5.111121 5 C py 223 4.564929 9 C s 130 -4.377315 5 C s 281 4.264549 11 C s 133 4.222292 5 C pz Vector 227 Occ=0.000000D+00 E= 1.226942D+00 MO Center= -6.2D-01, -8.2D-01, -4.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.646828 2 N s 72 -7.987862 3 O s 39 6.848084 2 N s 165 -6.319554 7 C s 103 5.659897 4 C py 194 -5.593652 8 C s 281 5.495811 11 C s 287 -5.083840 11 C py 314 4.184915 12 N s 132 -4.117417 5 C py Vector 228 Occ=0.000000D+00 E= 1.228765D+00 MO Center= 6.3D-01, 1.2D+00, 3.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.600047 9 C s 252 -6.232223 10 C s 194 -5.082832 8 C s 126 4.869669 5 C s 253 4.857010 10 C px 310 -4.691656 12 N s 97 -4.329822 4 C s 225 -3.930821 9 C py 201 -3.639480 8 C pz 314 -3.555197 12 N s Vector 229 Occ=0.000000D+00 E= 1.232081D+00 MO Center= 9.4D-01, 4.1D-01, 2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.106048 7 C s 372 -4.915858 14 O s 169 4.296944 7 C s 194 3.696311 8 C s 316 -3.621797 12 N py 312 -3.445798 12 N py 426 -3.325398 16 N s 14 3.236013 1 O s 310 2.932387 12 N s 126 -2.835652 5 C s Vector 230 Occ=0.000000D+00 E= 1.239015D+00 MO Center= -4.9D-02, 8.0D-01, 2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 11.762160 16 N s 314 6.610560 12 N s 488 -5.530667 18 O s 200 -5.464895 8 C py 169 5.371531 7 C s 281 5.017166 11 C s 343 -4.356432 13 O s 459 -4.355176 17 O s 126 4.101171 5 C s 401 -3.967352 15 O s Vector 231 Occ=0.000000D+00 E= 1.241296D+00 MO Center= 6.3D-01, 4.4D-01, 3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 16.118243 10 C s 281 -10.875850 11 C s 283 -6.538316 11 C py 253 -6.159784 10 C px 39 6.021736 2 N s 225 4.805475 9 C py 99 4.604937 4 C py 546 -4.415110 23 H s 195 -4.121077 8 C px 169 3.957323 7 C s Vector 232 Occ=0.000000D+00 E= 1.250014D+00 MO Center= 3.4D-02, 2.6D-01, 9.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.978118 5 C s 281 6.506866 11 C s 97 -5.691515 4 C s 194 -5.052710 8 C s 99 -4.672942 4 C py 426 4.310973 16 N s 253 4.172753 10 C px 223 4.028387 9 C s 310 -3.833273 12 N s 132 3.529115 5 C py Vector 233 Occ=0.000000D+00 E= 1.257639D+00 MO Center= -6.7D-01, -5.1D-01, -3.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.720932 8 C s 14 6.975161 1 O s 43 -6.891351 2 N s 97 6.494667 4 C s 281 -6.374348 11 C s 126 -5.829649 5 C s 252 -5.589871 10 C s 310 5.334374 12 N s 314 4.652498 12 N s 169 4.600008 7 C s Vector 234 Occ=0.000000D+00 E= 1.260936D+00 MO Center= 3.3D-01, 2.5D-01, 1.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.103658 9 C s 194 -10.742666 8 C s 169 -7.117386 7 C s 372 -5.736886 14 O s 126 5.361653 5 C s 97 -5.299468 4 C s 459 -5.215390 17 O s 253 4.991173 10 C px 165 -4.848646 7 C s 195 -4.784245 8 C px Vector 235 Occ=0.000000D+00 E= 1.264790D+00 MO Center= 6.8D-01, 8.0D-03, 6.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.438396 8 C s 314 7.652445 12 N s 372 -7.478387 14 O s 223 -6.998806 9 C s 43 -6.929549 2 N s 310 5.390826 12 N s 72 5.188857 3 O s 426 -4.344470 16 N s 224 4.080995 9 C px 257 -3.538728 10 C px Vector 236 Occ=0.000000D+00 E= 1.269550D+00 MO Center= -6.1D-01, 5.0D-01, 6.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -8.665140 18 O s 72 8.575864 3 O s 431 -6.253219 16 N px 44 6.093652 2 N px 169 -5.815317 7 C s 223 5.610479 9 C s 343 -5.180483 13 O s 372 5.182161 14 O s 316 5.092327 12 N py 14 -5.031733 1 O s Vector 237 Occ=0.000000D+00 E= 1.282956D+00 MO Center= -3.6D-01, -5.9D-01, -3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.531198 10 C s 430 7.437286 16 N s 169 6.613639 7 C s 223 -6.316211 9 C s 97 -6.216978 4 C s 195 5.705586 8 C px 488 -5.479373 18 O s 130 -5.376017 5 C s 199 5.201719 8 C px 426 5.216880 16 N s Vector 238 Occ=0.000000D+00 E= 1.288076D+00 MO Center= -4.5D-01, -3.7D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.074363 17 O s 43 8.310367 2 N s 488 -8.038114 18 O s 39 7.989325 2 N s 14 -7.386656 1 O s 372 -7.151446 14 O s 431 -6.983350 16 N px 252 6.457118 10 C s 343 6.358084 13 O s 316 -6.244799 12 N py Vector 239 Occ=0.000000D+00 E= 1.290440D+00 MO Center= -1.1D-01, -5.4D-01, -1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.826661 5 C s 314 6.983939 12 N s 43 -6.550392 2 N s 372 -5.997358 14 O s 459 5.855251 17 O s 194 -5.540747 8 C s 97 -5.218526 4 C s 432 -4.631212 16 N py 131 -4.550888 5 C px 252 4.400215 10 C s Vector 240 Occ=0.000000D+00 E= 1.298735D+00 MO Center= -2.4D-01, -2.9D-01, -1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 9.657109 12 N s 169 9.565283 7 C s 72 8.112173 3 O s 343 -7.263994 13 O s 97 6.997483 4 C s 14 -6.296928 1 O s 281 -6.326121 11 C s 44 5.765523 2 N px 488 5.370252 18 O s 310 5.157402 12 N s Vector 241 Occ=0.000000D+00 E= 1.302775D+00 MO Center= -5.4D-01, -6.9D-01, -5.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.208823 5 C s 165 -9.676401 7 C s 169 -8.964528 7 C s 314 -7.224175 12 N s 343 6.199942 13 O s 43 6.068514 2 N s 133 -4.491646 5 C pz 257 4.323041 10 C px 130 4.055143 5 C s 103 3.736805 4 C py Vector 242 Occ=0.000000D+00 E= 1.312023D+00 MO Center= 2.0D-01, 3.9D-01, 1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.679002 8 C s 281 -9.116859 11 C s 343 8.044747 13 O s 223 -7.317992 9 C s 252 5.851720 10 C s 314 -4.600735 12 N s 283 -4.453442 11 C py 316 -4.395788 12 N py 195 4.120764 8 C px 224 4.020263 9 C px Vector 243 Occ=0.000000D+00 E= 1.318919D+00 MO Center= -1.0D+00, 6.0D-01, -3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.135636 17 O s 488 -7.825573 18 O s 223 -7.230648 9 C s 126 -6.815468 5 C s 314 6.443175 12 N s 430 -6.272169 16 N s 397 5.048692 15 O s 194 4.838798 8 C s 257 -4.862152 10 C px 97 4.799620 4 C s Vector 244 Occ=0.000000D+00 E= 1.333563D+00 MO Center= 1.0D-01, 1.9D-01, -6.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 21.735555 11 C s 169 12.708877 7 C s 252 -8.521783 10 C s 72 7.730162 3 O s 343 7.404682 13 O s 314 -7.095853 12 N s 430 6.956420 16 N s 133 6.754622 5 C pz 223 -6.619063 9 C s 283 6.339467 11 C py Vector 245 Occ=0.000000D+00 E= 1.338759D+00 MO Center= 3.0D-01, -1.3D-02, 5.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 17.702657 4 C s 43 -13.091072 2 N s 254 12.942100 10 C py 223 -9.389655 9 C s 224 -8.784865 9 C px 282 8.793515 11 C px 14 8.300163 1 O s 169 -6.275518 7 C s 194 -6.068003 8 C s 225 6.016289 9 C py Vector 246 Occ=0.000000D+00 E= 1.341091D+00 MO Center= -3.4D-01, -3.6D-01, -4.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.961981 4 C s 169 10.054820 7 C s 14 -7.250598 1 O s 194 -6.721997 8 C s 43 6.482179 2 N s 133 6.187373 5 C pz 282 5.655102 11 C px 314 5.545489 12 N s 130 -5.230554 5 C s 39 -5.192033 2 N s Vector 247 Occ=0.000000D+00 E= 1.354409D+00 MO Center= 1.8D-02, 1.6D-01, 1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -12.506465 16 N s 223 11.517081 9 C s 488 9.616643 18 O s 126 -9.547714 5 C s 252 7.471580 10 C s 281 -6.667953 11 C s 195 -6.378712 8 C px 372 6.390973 14 O s 316 5.263190 12 N py 455 -5.238719 17 O s Vector 248 Occ=0.000000D+00 E= 1.356295D+00 MO Center= -6.1D-01, -1.1D+00, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.691232 2 N s 430 10.720105 16 N s 372 -7.348990 14 O s 68 7.203029 3 O s 14 -6.950844 1 O s 126 -6.531260 5 C s 459 -6.293507 17 O s 314 5.809376 12 N s 103 5.683422 4 C py 223 -5.074083 9 C s Vector 249 Occ=0.000000D+00 E= 1.368136D+00 MO Center= 6.2D-01, 1.3D-01, 3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.577886 1 O s 430 7.310529 16 N s 459 -7.325280 17 O s 98 7.121839 4 C px 252 -6.954953 10 C s 282 6.890651 11 C px 314 6.424932 12 N s 372 -6.291603 14 O s 126 6.090093 5 C s 195 -5.385826 8 C px Vector 250 Occ=0.000000D+00 E= 1.377154D+00 MO Center= -4.9D-01, 1.4D+00, -8.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.914370 16 N s 459 -12.462902 17 O s 169 11.070193 7 C s 43 9.061655 2 N s 126 -7.348908 5 C s 432 6.959533 16 N py 484 6.935282 18 O s 199 6.554495 8 C px 200 -6.539632 8 C py 130 -6.175119 5 C s Vector 251 Occ=0.000000D+00 E= 1.378372D+00 MO Center= 3.7D-01, 1.3D-02, 3.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.532398 11 C s 314 -9.094491 12 N s 343 8.404112 13 O s 43 -7.535854 2 N s 72 7.322884 3 O s 98 -6.819636 4 C px 97 -6.404210 4 C s 225 6.102096 9 C py 257 5.723347 10 C px 252 5.119979 10 C s Vector 252 Occ=0.000000D+00 E= 1.385570D+00 MO Center= -1.9D-01, -6.9D-01, -1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.080301 4 C s 223 -10.113151 9 C s 281 -8.983827 11 C s 282 8.941136 11 C px 430 -7.740963 16 N s 14 7.663047 1 O s 254 7.627450 10 C py 252 -7.170010 10 C s 98 7.033239 4 C px 459 6.840418 17 O s Vector 253 Occ=0.000000D+00 E= 1.394498D+00 MO Center= 6.6D-01, 4.4D-01, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 14.203865 12 N s 343 -11.236989 13 O s 223 -8.255235 9 C s 339 7.041890 13 O s 488 -6.785540 18 O s 257 -5.977176 10 C px 430 5.377710 16 N s 316 4.463779 12 N py 281 -4.381865 11 C s 254 -4.211374 10 C py Vector 254 Occ=0.000000D+00 E= 1.403989D+00 MO Center= -3.9D-02, 5.8D-01, -4.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.216000 7 C s 97 12.590751 4 C s 372 12.378081 14 O s 314 -12.109529 12 N s 194 11.925369 8 C s 281 -10.525263 11 C s 126 -8.873833 5 C s 252 8.352327 10 C s 133 7.166308 5 C pz 130 -6.930455 5 C s Vector 255 Occ=0.000000D+00 E= 1.411650D+00 MO Center= -5.2D-01, 3.2D-01, -3.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 10.108095 17 O s 225 -7.964942 9 C py 223 7.760218 9 C s 126 7.205303 5 C s 132 -7.194540 5 C py 72 7.033299 3 O s 14 -6.769133 1 O s 44 6.618237 2 N px 252 -6.237213 10 C s 314 -5.865259 12 N s Vector 256 Occ=0.000000D+00 E= 1.422427D+00 MO Center= -4.9D-01, -7.9D-02, -3.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -10.172323 18 O s 97 -10.044741 4 C s 43 9.278082 2 N s 223 -9.072264 9 C s 459 8.268060 17 O s 431 -7.577728 16 N px 165 6.490183 7 C s 169 6.209983 7 C s 372 -5.906722 14 O s 316 -5.707783 12 N py Vector 257 Occ=0.000000D+00 E= 1.427967D+00 MO Center= -4.8D-01, -1.1D-01, -2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.407744 2 N s 97 -17.433819 4 C s 488 9.566358 18 O s 126 9.015767 5 C s 14 -7.684865 1 O s 397 7.561250 15 O s 430 -7.214199 16 N s 225 -6.215158 9 C py 223 6.145606 9 C s 169 6.094503 7 C s Vector 258 Occ=0.000000D+00 E= 1.433261D+00 MO Center= -3.8D-01, -3.0D-02, -3.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 10.927032 17 O s 43 10.178853 2 N s 72 -9.567947 3 O s 488 -8.029090 18 O s 431 -6.245720 16 N px 68 5.440776 3 O s 281 -5.210730 11 C s 44 -5.125391 2 N px 455 -4.893012 17 O s 432 -4.705001 16 N py Vector 259 Occ=0.000000D+00 E= 1.436398D+00 MO Center= -3.2D-01, -7.1D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.674623 5 C s 194 -15.622320 8 C s 72 -11.243026 3 O s 14 10.710633 1 O s 314 -10.358627 12 N s 44 -8.972411 2 N px 257 6.757368 10 C px 99 -5.948338 4 C py 430 5.737427 16 N s 97 -5.637556 4 C s Vector 260 Occ=0.000000D+00 E= 1.442484D+00 MO Center= -8.9D-01, -3.1D-01, -4.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.391619 16 N s 281 -12.309835 11 C s 72 9.697427 3 O s 488 -9.268246 18 O s 44 7.977554 2 N px 254 -7.132977 10 C py 169 6.679480 7 C s 194 -5.864915 8 C s 14 -5.079306 1 O s 165 5.060706 7 C s Vector 261 Occ=0.000000D+00 E= 1.449165D+00 MO Center= 3.6D-01, -5.2D-02, 4.6D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 10.734200 10 C py 281 7.718897 11 C s 194 -7.164303 8 C s 430 6.897970 16 N s 14 5.808608 1 O s 283 4.381975 11 C py 224 -3.674708 9 C px 72 -3.353947 3 O s 397 3.362524 15 O s 223 -3.235651 9 C s Vector 262 Occ=0.000000D+00 E= 1.454230D+00 MO Center= 5.3D-01, -1.0D-01, -2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 14.777440 14 O s 316 13.367002 12 N py 281 12.223225 11 C s 343 -11.389859 13 O s 430 8.455393 16 N s 223 -8.097495 9 C s 488 -7.461075 18 O s 194 6.567472 8 C s 368 -6.490486 14 O s 14 5.705727 1 O s Vector 263 Occ=0.000000D+00 E= 1.463738D+00 MO Center= -4.0D-01, -9.1D-02, -7.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.573894 7 C s 97 15.353412 4 C s 126 -13.832894 5 C s 194 13.870020 8 C s 165 11.656535 7 C s 130 -10.762933 5 C s 133 10.639050 5 C pz 314 9.901693 12 N s 372 -6.700608 14 O s 225 6.582108 9 C py Vector 264 Occ=0.000000D+00 E= 1.475790D+00 MO Center= 7.8D-01, 5.2D-02, 6.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 -12.727588 12 N py 343 12.442279 13 O s 194 11.642454 8 C s 430 -10.857996 16 N s 254 -9.027872 10 C py 223 8.806608 9 C s 372 -8.132001 14 O s 72 -7.687276 3 O s 286 -7.323267 11 C px 165 -7.147414 7 C s Vector 265 Occ=0.000000D+00 E= 1.487114D+00 MO Center= 8.0D-03, -4.9D-01, -3.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.591752 4 C s 281 -11.450854 11 C s 126 -10.956123 5 C s 194 9.609406 8 C s 169 -8.430289 7 C s 165 -6.739815 7 C s 314 6.766171 12 N s 282 6.453289 11 C px 223 -6.139710 9 C s 195 5.894883 8 C px Vector 266 Occ=0.000000D+00 E= 1.493468D+00 MO Center= 2.6D-01, 2.8D-01, 8.7D-03, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.490685 9 C s 194 -8.005375 8 C s 97 -7.429529 4 C s 165 6.620266 7 C s 430 5.084160 16 N s 252 -5.039237 10 C s 225 -4.832881 9 C py 397 4.632985 15 O s 372 -4.441687 14 O s 488 -4.178102 18 O s Vector 267 Occ=0.000000D+00 E= 1.496560D+00 MO Center= -3.1D-01, 1.5D-01, -7.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.937137 5 C s 254 -6.717455 10 C py 281 -6.229940 11 C s 223 6.167449 9 C s 169 -6.007818 7 C s 252 4.944976 10 C s 97 -4.919720 4 C s 224 4.776807 9 C px 426 -4.267723 16 N s 14 4.206397 1 O s Vector 268 Occ=0.000000D+00 E= 1.506358D+00 MO Center= -1.5D-01, -7.5D-01, -3.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.624882 5 C s 98 11.907370 4 C px 282 11.894411 11 C px 254 9.490033 10 C py 223 -9.291652 9 C s 281 -7.869261 11 C s 97 7.792566 4 C s 10 6.502591 1 O s 99 -6.193808 4 C py 14 -6.105858 1 O s Vector 269 Occ=0.000000D+00 E= 1.510291D+00 MO Center= -2.1D-01, 1.5D-01, -2.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 18.684946 4 C s 252 18.759370 10 C s 126 -17.895534 5 C s 281 -11.143368 11 C s 430 9.670666 16 N s 127 -8.025993 5 C px 223 -7.524811 9 C s 459 -7.540260 17 O s 225 6.827783 9 C py 169 6.398888 7 C s Vector 270 Occ=0.000000D+00 E= 1.516792D+00 MO Center= 5.9D-02, -9.0D-01, -1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -11.694197 7 C s 72 10.782597 3 O s 44 9.464639 2 N px 43 -9.320122 2 N s 165 -8.647506 7 C s 102 -8.543221 4 C px 126 7.511355 5 C s 343 -7.447635 13 O s 316 7.118762 12 N py 254 6.802051 10 C py Vector 271 Occ=0.000000D+00 E= 1.526337D+00 MO Center= -1.5D-01, -5.0D-02, -8.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.579840 7 C s 430 8.528600 16 N s 459 -8.340998 17 O s 14 -5.570348 1 O s 432 5.269470 16 N py 194 -5.215630 8 C s 43 5.036753 2 N s 165 4.759524 7 C s 200 -4.625426 8 C py 130 -4.424942 5 C s Vector 272 Occ=0.000000D+00 E= 1.535463D+00 MO Center= -1.4D-01, 1.4D+00, 1.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 27.409896 9 C s 252 -18.956103 10 C s 281 10.935789 11 C s 546 9.124819 23 H s 194 -9.040026 8 C s 401 -7.909025 15 O s 488 -7.789801 18 O s 195 -7.389582 8 C px 253 7.377508 10 C px 455 -6.012201 17 O s Vector 273 Occ=0.000000D+00 E= 1.544197D+00 MO Center= -5.9D-01, 3.2D-01, -7.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 22.705305 5 C s 195 10.162165 8 C px 224 7.894093 9 C px 252 -7.095010 10 C s 99 -6.928308 4 C py 98 6.231267 4 C px 197 5.997806 8 C pz 223 -5.951694 9 C s 196 5.564281 8 C py 14 -5.437905 1 O s Vector 274 Occ=0.000000D+00 E= 1.546664D+00 MO Center= -8.2D-02, -3.9D-01, 5.1D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 22.042598 10 C s 281 -18.243646 11 C s 97 16.121626 4 C s 126 -13.935709 5 C s 98 7.862426 4 C px 169 7.341837 7 C s 283 -6.942725 11 C py 196 -5.686845 8 C py 253 -5.533246 10 C px 430 5.487255 16 N s Vector 275 Occ=0.000000D+00 E= 1.585104D+00 MO Center= -4.0D-01, 4.9D-01, -2.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -15.747900 9 C s 126 15.262486 5 C s 97 -12.902844 4 C s 194 10.651040 8 C s 281 9.486033 11 C s 99 -8.205838 4 C py 430 -6.869980 16 N s 195 5.888318 8 C px 165 5.282558 7 C s 283 5.272757 11 C py Vector 276 Occ=0.000000D+00 E= 1.591405D+00 MO Center= -3.4D-01, -3.0D-01, -5.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 12.696093 8 C s 97 12.366642 4 C s 223 -11.038978 9 C s 281 -8.585584 11 C s 165 -6.690256 7 C s 282 6.390292 11 C px 169 -6.337694 7 C s 98 5.737858 4 C px 430 -5.486512 16 N s 130 5.126761 5 C s Vector 277 Occ=0.000000D+00 E= 1.593860D+00 MO Center= 3.3D-01, -2.4D-01, 7.3D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 28.095668 11 C s 252 -19.108372 10 C s 97 -9.934539 4 C s 165 -9.508658 7 C s 254 8.845949 10 C py 283 8.003050 11 C py 169 -6.527512 7 C s 430 -5.963701 16 N s 39 -4.867295 2 N s 224 -4.832537 9 C px Vector 278 Occ=0.000000D+00 E= 1.601485D+00 MO Center= -4.6D-01, 1.7D-01, -3.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 24.968710 9 C s 126 23.521432 5 C s 194 -21.481554 8 C s 252 -19.881194 10 C s 169 -13.283741 7 C s 225 -10.828260 9 C py 43 -9.260245 2 N s 196 7.675038 8 C py 130 7.093015 5 C s 397 6.777174 15 O s Vector 279 Occ=0.000000D+00 E= 1.612231D+00 MO Center= 1.3D-01, 5.1D-01, 6.4D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -16.833068 9 C s 194 16.367003 8 C s 126 -12.398316 5 C s 252 9.635038 10 C s 165 -7.387838 7 C s 169 -7.013711 7 C s 224 6.375457 9 C px 195 6.256838 8 C px 397 -5.932835 15 O s 225 5.816917 9 C py Vector 280 Occ=0.000000D+00 E= 1.621353D+00 MO Center= -5.9D-01, 6.1D-01, -5.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.686391 11 C s 169 -11.211903 7 C s 126 9.301500 5 C s 97 -8.940839 4 C s 194 -8.557886 8 C s 252 -8.571426 10 C s 130 7.086509 5 C s 133 -4.834517 5 C pz 165 -4.093557 7 C s 99 -3.906076 4 C py Vector 281 Occ=0.000000D+00 E= 1.625324D+00 MO Center= -7.8D-01, -7.9D-01, -5.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.582571 5 C s 99 -7.745657 4 C py 252 -6.929222 10 C s 223 -6.865095 9 C s 283 6.379303 11 C py 254 6.142425 10 C py 165 6.013867 7 C s 281 5.553582 11 C s 129 5.359704 5 C pz 39 -5.067623 2 N s Vector 282 Occ=0.000000D+00 E= 1.637003D+00 MO Center= -5.2D-01, -2.9D-01, -3.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.144330 5 C s 430 -6.425484 16 N s 196 6.113769 8 C py 169 -5.828830 7 C s 130 4.886645 5 C s 127 4.745149 5 C px 426 -4.735657 16 N s 225 -4.494408 9 C py 165 -4.042959 7 C s 43 -3.894653 2 N s Vector 283 Occ=0.000000D+00 E= 1.642574D+00 MO Center= -1.6D-01, -4.4D-01, -2.6D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.553557 5 C s 194 -12.995397 8 C s 223 11.420070 9 C s 252 -8.314089 10 C s 196 7.430270 8 C py 225 -5.961467 9 C py 426 -5.103893 16 N s 397 4.274557 15 O s 127 4.008690 5 C px 169 4.005797 7 C s Vector 284 Occ=0.000000D+00 E= 1.659949D+00 MO Center= -7.4D-01, -1.4D-01, -5.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.020247 5 C s 281 10.582057 11 C s 252 -9.572201 10 C s 169 8.894713 7 C s 194 -5.894621 8 C s 196 5.776339 8 C py 165 5.166309 7 C s 130 -5.088432 5 C s 314 4.370528 12 N s 128 4.325502 5 C py Vector 285 Occ=0.000000D+00 E= 1.668535D+00 MO Center= 1.6D+00, 5.6D-02, 4.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.513045 5 C s 128 4.923653 5 C py 223 -4.525023 9 C s 97 3.862249 4 C s 195 3.253974 8 C px 43 -3.208274 2 N s 484 -3.202046 18 O s 196 3.062724 8 C py 455 2.826412 17 O s 194 2.629250 8 C s Vector 286 Occ=0.000000D+00 E= 1.678631D+00 MO Center= 1.7D-01, 1.8D-01, -2.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.248147 4 C s 126 -7.394017 5 C s 224 -5.918368 9 C px 43 -5.869793 2 N s 129 -5.229109 5 C pz 195 -5.109657 8 C px 98 -5.017690 4 C px 128 3.413189 5 C py 93 -2.965258 4 C s 430 -2.943461 16 N s Vector 287 Occ=0.000000D+00 E= 1.685346D+00 MO Center= -2.5D-01, -2.2D-02, -3.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.899039 11 C s 223 -6.152191 9 C s 254 5.690228 10 C py 426 5.477947 16 N s 126 -4.789174 5 C s 39 -4.586011 2 N s 252 4.492486 10 C s 310 -4.458249 12 N s 165 -4.416354 7 C s 430 4.429452 16 N s Vector 288 Occ=0.000000D+00 E= 1.693283D+00 MO Center= -1.7D-01, 1.8D-01, -4.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.009551 5 C s 281 -6.839330 11 C s 165 -5.278943 7 C s 169 -4.942023 7 C s 122 -4.661285 5 C s 426 -4.551993 16 N s 430 4.299629 16 N s 310 4.131428 12 N s 194 -3.862525 8 C s 145 -3.794520 5 C dzz Vector 289 Occ=0.000000D+00 E= 1.716717D+00 MO Center= -9.7D-01, -7.8D-02, -5.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.455633 8 C s 281 -10.012032 11 C s 97 8.099711 4 C s 426 -7.173170 16 N s 126 6.258080 5 C s 98 4.657501 4 C px 225 -4.631290 9 C py 252 4.508174 10 C s 196 3.881433 8 C py 43 -3.836125 2 N s Vector 290 Occ=0.000000D+00 E= 1.722616D+00 MO Center= -2.3D-01, -8.0D-01, -3.4D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.130203 9 C s 281 10.560521 11 C s 252 -8.516209 10 C s 225 -7.870853 9 C py 126 -7.162039 5 C s 426 -6.954256 16 N s 194 -6.332469 8 C s 196 4.978632 8 C py 195 -4.799742 8 C px 169 4.535358 7 C s Vector 291 Occ=0.000000D+00 E= 1.729305D+00 MO Center= -2.6D-01, -9.4D-01, -1.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.295211 5 C s 194 -13.128059 8 C s 223 9.737710 9 C s 97 -8.359806 4 C s 39 7.753218 2 N s 310 -5.952579 12 N s 281 5.867067 11 C s 224 -4.865413 9 C px 252 -4.775258 10 C s 253 4.770075 10 C px Vector 292 Occ=0.000000D+00 E= 1.745524D+00 MO Center= 3.4D-01, -6.4D-01, -1.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.354746 9 C s 194 -8.640963 8 C s 310 -8.372725 12 N s 126 -6.723208 5 C s 253 6.748784 10 C px 224 -6.320295 9 C px 195 -5.359248 8 C px 43 -4.799347 2 N s 97 4.319495 4 C s 225 -4.276022 9 C py Vector 293 Occ=0.000000D+00 E= 1.761953D+00 MO Center= -9.8D-01, -5.5D-02, -5.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 13.820434 10 C s 223 -10.071801 9 C s 225 7.895648 9 C py 194 7.845947 8 C s 98 -6.895200 4 C px 283 -6.867942 11 C py 397 -6.240981 15 O s 253 -6.172177 10 C px 99 5.252537 4 C py 196 -5.029046 8 C py Vector 294 Occ=0.000000D+00 E= 1.776458D+00 MO Center= -7.8D-01, -7.8D-02, -8.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 -7.411117 10 C py 225 -7.356631 9 C py 196 7.041267 8 C py 126 5.703641 5 C s 224 5.399102 9 C px 282 -5.148259 11 C px 223 5.016023 9 C s 194 -4.486368 8 C s 98 -4.246679 4 C px 197 4.062434 8 C pz Vector 295 Occ=0.000000D+00 E= 1.793223D+00 MO Center= 1.4D-01, 9.5D-01, 1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.108078 4 C s 196 8.076129 8 C py 281 -7.708254 11 C s 169 -7.462068 7 C s 427 -6.517092 16 N px 430 -5.193419 16 N s 484 -4.780937 18 O s 225 -4.437759 9 C py 165 -4.095428 7 C s 130 4.042544 5 C s Vector 296 Occ=0.000000D+00 E= 1.805419D+00 MO Center= -4.9D-01, 1.1D-01, -3.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 22.264209 5 C s 122 -7.205818 5 C s 140 -5.170788 5 C dxx 127 4.939850 5 C px 281 -4.764905 11 C s 224 4.486148 9 C px 39 -4.304150 2 N s 145 -4.053581 5 C dzz 196 3.878925 8 C py 165 -3.805617 7 C s Vector 297 Occ=0.000000D+00 E= 1.820010D+00 MO Center= 5.1D-02, -2.7D-01, -1.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.294415 11 C s 310 -7.220791 12 N s 224 -5.666622 9 C px 253 5.581768 10 C px 195 -5.396013 8 C px 196 -4.791620 8 C py 39 -4.724735 2 N s 223 4.566716 9 C s 99 -4.182516 4 C py 126 4.073510 5 C s Vector 298 Occ=0.000000D+00 E= 1.825885D+00 MO Center= 1.1D+00, -1.4D-01, 2.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.945913 10 C s 126 -3.869206 5 C s 97 3.538092 4 C s 281 -3.094394 11 C s 131 -2.993124 5 C px 165 -2.762468 7 C s 254 -2.556750 10 C py 98 -2.283891 4 C px 546 2.206022 23 H s 282 -2.109696 11 C px Vector 299 Occ=0.000000D+00 E= 1.846839D+00 MO Center= -2.8D-01, 2.5D-01, -1.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.934580 9 C s 426 -7.845978 16 N s 195 -6.161644 8 C px 97 -6.049210 4 C s 225 -4.892423 9 C py 310 -4.572810 12 N s 196 4.238770 8 C py 428 3.688061 16 N py 253 3.526637 10 C px 281 3.497961 11 C s Vector 300 Occ=0.000000D+00 E= 1.857135D+00 MO Center= -1.1D+00, -3.3D-02, -1.1D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 15.025507 7 C s 126 -12.684173 5 C s 161 -7.443704 7 C s 223 5.582195 9 C s 182 -5.470786 7 C dyy 179 -4.842226 7 C dxx 122 4.735830 5 C s 102 4.139813 4 C px 168 4.086551 7 C pz 143 3.926839 5 C dyy Vector 301 Occ=0.000000D+00 E= 1.868024D+00 MO Center= -6.5D-01, 9.6D-02, -2.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.580828 10 C s 126 5.774555 5 C s 223 -5.421806 9 C s 225 5.000467 9 C py 97 3.661586 4 C s 122 -3.296888 5 C s 281 -3.149053 11 C s 196 -3.054201 8 C py 397 -2.931121 15 O s 140 -2.801042 5 C dxx Vector 302 Occ=0.000000D+00 E= 1.894574D+00 MO Center= 3.5D-01, -3.1D-01, 1.9D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.287821 5 C s 223 7.063396 9 C s 281 5.705280 11 C s 253 5.410627 10 C px 426 -4.653801 16 N s 310 -4.523618 12 N s 196 4.467061 8 C py 195 -4.347167 8 C px 311 4.035725 12 N px 225 -3.858554 9 C py Vector 303 Occ=0.000000D+00 E= 1.918840D+00 MO Center= -1.1D+00, -3.7D-01, -7.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.270214 5 C s 223 9.075724 9 C s 194 -8.432876 8 C s 281 7.684536 11 C s 252 -7.086767 10 C s 253 5.495496 10 C px 165 -5.458216 7 C s 97 -5.277778 4 C s 225 -4.162815 9 C py 161 3.833847 7 C s Vector 304 Occ=0.000000D+00 E= 1.951731D+00 MO Center= -2.8D-02, -1.3D+00, -1.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 12.065566 10 C px 194 -10.713177 8 C s 310 -10.709548 12 N s 223 9.728367 9 C s 126 9.640082 5 C s 97 -7.936115 4 C s 39 7.433821 2 N s 99 7.301931 4 C py 225 -6.879406 9 C py 311 5.925355 12 N px Vector 305 Occ=0.000000D+00 E= 1.967472D+00 MO Center= 4.8D-01, -1.5D-01, 1.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.504900 5 C s 165 -4.516914 7 C s 43 4.105516 2 N s 122 -4.118434 5 C s 310 -4.111912 12 N s 140 -3.905776 5 C dxx 39 -3.880100 2 N s 430 3.857357 16 N s 97 -3.702628 4 C s 130 -3.399393 5 C s Vector 306 Occ=0.000000D+00 E= 1.982699D+00 MO Center= -1.9D-01, 4.9D-01, 3.9D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -10.630571 16 N s 196 9.847831 8 C py 252 -7.030481 10 C s 223 6.315104 9 C s 195 -6.110829 8 C px 428 5.859471 16 N py 427 -4.503622 16 N px 39 4.478930 2 N s 225 -4.281655 9 C py 281 3.864070 11 C s Vector 307 Occ=0.000000D+00 E= 2.001438D+00 MO Center= 1.5D+00, -5.5D-01, 5.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.470784 9 C s 426 -6.015881 16 N s 254 -5.568198 10 C py 39 -5.379096 2 N s 312 5.273479 12 N py 195 -4.765587 8 C px 310 -4.608575 12 N s 368 3.821587 14 O s 41 -3.238419 2 N py 98 -3.009832 4 C px Vector 308 Occ=0.000000D+00 E= 2.023738D+00 MO Center= 2.4D-01, -3.9D-02, 8.9D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.628506 11 C s 426 -10.407664 16 N s 310 -9.652134 12 N s 253 6.478841 10 C px 126 -5.457224 5 C s 98 -4.445072 4 C px 196 4.175460 8 C py 430 3.783017 16 N s 128 3.716892 5 C py 225 -3.673781 9 C py Vector 309 Occ=0.000000D+00 E= 2.030691D+00 MO Center= 4.3D-01, -9.7D-01, 1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.462293 2 N s 426 -9.126232 16 N s 223 8.894619 9 C s 281 -8.812251 11 C s 254 -7.310872 10 C py 126 5.802177 5 C s 225 -5.635503 9 C py 196 5.413796 8 C py 43 -5.360352 2 N s 310 5.166527 12 N s Vector 310 Occ=0.000000D+00 E= 2.048642D+00 MO Center= -9.7D-01, -7.9D-01, -2.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.965957 2 N s 426 -8.808588 16 N s 281 8.299234 11 C s 98 -6.146108 4 C px 99 5.315062 4 C py 196 5.339623 8 C py 97 -5.269950 4 C s 282 -5.007231 11 C px 43 -4.897310 2 N s 40 4.236364 2 N px Vector 311 Occ=0.000000D+00 E= 2.057229D+00 MO Center= 1.3D-01, -4.8D-01, 7.1D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 15.337570 12 N s 39 -13.343722 2 N s 426 -10.181753 16 N s 253 -6.212120 10 C px 97 6.032810 4 C s 43 5.625425 2 N s 128 4.442524 5 C py 98 -4.301433 4 C px 169 4.286831 7 C s 311 -4.100070 12 N px Vector 312 Occ=0.000000D+00 E= 2.065231D+00 MO Center= -1.7D-01, 1.9D-01, 4.7D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.590645 9 C s 39 11.006582 2 N s 195 -10.873129 8 C px 99 6.182903 4 C py 43 -5.905194 2 N s 254 -5.578300 10 C py 194 -4.918421 8 C s 224 -4.805184 9 C px 428 4.400756 16 N py 310 -4.338521 12 N s Vector 313 Occ=0.000000D+00 E= 2.082040D+00 MO Center= -1.3D+00, 8.0D-01, -3.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 14.408773 16 N s 194 -9.378654 8 C s 281 9.023375 11 C s 128 8.340323 5 C py 98 -8.137687 4 C px 430 -6.041586 16 N s 282 -5.046091 11 C px 310 -4.573735 12 N s 253 4.099548 10 C px 100 -3.939082 4 C pz Vector 314 Occ=0.000000D+00 E= 2.091639D+00 MO Center= 2.0D-01, 1.1D-01, 1.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.278205 11 C s 254 7.851593 10 C py 310 7.663285 12 N s 98 -6.648182 4 C px 39 -5.382414 2 N s 283 5.216440 11 C py 196 -4.943547 8 C py 97 -4.850957 4 C s 99 -4.264826 4 C py 126 -4.160669 5 C s Vector 315 Occ=0.000000D+00 E= 2.109442D+00 MO Center= 4.2D-03, 1.0D+00, 2.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.142455 11 C s 98 -5.688084 4 C px 169 -5.024360 7 C s 195 -4.817598 8 C px 254 4.492833 10 C py 224 -4.401849 9 C px 196 -3.822840 8 C py 97 -3.656352 4 C s 253 3.601261 10 C px 126 -3.542205 5 C s Vector 316 Occ=0.000000D+00 E= 2.118367D+00 MO Center= -4.0D-01, 1.1D+00, 7.9D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 7.295836 5 C py 401 5.572842 15 O s 546 -5.432124 23 H s 97 4.936600 4 C s 254 -4.537238 10 C py 225 -4.421773 9 C py 196 4.222235 8 C py 194 -4.134248 8 C s 169 -3.417629 7 C s 99 3.246844 4 C py Vector 317 Occ=0.000000D+00 E= 2.145020D+00 MO Center= 3.8D-01, 8.5D-01, 3.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.291577 12 N s 196 4.274783 8 C py 252 -3.947568 10 C s 225 -3.881074 9 C py 129 3.836848 5 C pz 314 -3.517155 12 N s 39 3.284357 2 N s 130 2.999006 5 C s 430 -2.956485 16 N s 97 -2.792710 4 C s Vector 318 Occ=0.000000D+00 E= 2.150004D+00 MO Center= -4.9D-01, 5.1D-01, -1.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.676597 5 C s 310 10.113057 12 N s 196 8.337502 8 C py 169 7.457926 7 C s 99 -6.555859 4 C py 281 -5.999566 11 C s 223 -5.391278 9 C s 127 5.124956 5 C px 253 -4.985490 10 C px 426 -4.746723 16 N s Vector 319 Occ=0.000000D+00 E= 2.180859D+00 MO Center= 9.9D-01, -1.3D+00, 3.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.401160 10 C s 98 3.201021 4 C px 169 -3.213586 7 C s 298 2.660494 11 C dyy 126 2.569091 5 C s 194 -2.299063 8 C s 112 2.256823 4 C dxy 295 -2.257314 11 C dxx 269 2.165960 10 C dyy 267 -2.104197 10 C dxy Vector 320 Occ=0.000000D+00 E= 2.215993D+00 MO Center= 7.7D-01, 1.0D+00, 4.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.228696 11 C s 98 -3.707038 4 C px 282 -3.233704 11 C px 310 -3.111714 12 N s 223 3.009055 9 C s 97 -2.985300 4 C s 253 2.753552 10 C px 254 -2.288388 10 C py 39 -2.203682 2 N s 252 -1.855443 10 C s Vector 321 Occ=0.000000D+00 E= 2.221281D+00 MO Center= -7.5D-01, -2.2D+00, -2.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.854809 9 C s 281 -4.578921 11 C s 195 -4.075386 8 C px 426 -3.675965 16 N s 194 -3.581596 8 C s 196 3.057122 8 C py 254 -2.947889 10 C py 112 -2.455029 4 C dxy 225 -2.358527 9 C py 39 2.235245 2 N s Vector 322 Occ=0.000000D+00 E= 2.273248D+00 MO Center= 3.7D-01, -4.6D-01, 1.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.196637 11 C s 97 -5.397674 4 C s 535 5.110285 22 H s 296 5.035139 11 C dxy 39 -4.473971 2 N s 283 3.571965 11 C py 252 -3.438629 10 C s 298 -3.368697 11 C dyy 254 3.342732 10 C py 112 3.104003 4 C dxy Vector 323 Occ=0.000000D+00 E= 2.317210D+00 MO Center= -4.9D-01, 1.2D+00, 1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 16.148755 16 N s 126 -7.228498 5 C s 196 -6.769490 8 C py 401 -5.254173 15 O s 225 4.808743 9 C py 535 4.241295 22 H s 422 -3.926674 16 N s 546 3.691311 23 H s 266 3.607487 10 C dxx 296 3.509548 11 C dxy Vector 324 Occ=0.000000D+00 E= 2.331370D+00 MO Center= 5.4D-02, 2.1D-01, 2.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.087772 2 N s 310 3.232407 12 N s 238 -3.126180 9 C dxy 43 -2.605933 2 N s 169 -2.272284 7 C s 266 2.153764 10 C dxx 209 -1.965800 8 C dxy 225 1.885075 9 C py 130 1.859174 5 C s 240 -1.816636 9 C dyy Vector 325 Occ=0.000000D+00 E= 2.349353D+00 MO Center= 2.8D-01, 1.5D-01, 2.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 5.708241 16 N s 39 -4.306067 2 N s 535 -4.299775 22 H s 225 3.861387 9 C py 196 -3.731796 8 C py 298 3.184487 11 C dyy 401 -3.122489 15 O s 296 -2.983947 11 C dxy 43 -2.927272 2 N s 252 2.825684 10 C s Vector 326 Occ=0.000000D+00 E= 2.362693D+00 MO Center= 3.6D-01, 1.2D+00, 4.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.727928 2 N s 310 -1.997186 12 N s 169 1.757932 7 C s 238 -1.725436 9 C dxy 97 1.574276 4 C s 209 -1.501616 8 C dxy 328 -1.425129 12 N dyz 430 1.326450 16 N s 130 -1.114712 5 C s 281 -1.079086 11 C s Vector 327 Occ=0.000000D+00 E= 2.377947D+00 MO Center= -5.4D-01, -1.6D+00, -1.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.057469 7 C s 535 3.089935 22 H s 133 2.596147 5 C pz 43 2.571516 2 N s 130 -2.527986 5 C s 296 2.478430 11 C dxy 426 2.482484 16 N s 298 -2.302595 11 C dyy 266 2.035577 10 C dxx 112 1.909874 4 C dxy Vector 328 Occ=0.000000D+00 E= 2.423003D+00 MO Center= 1.0D+00, -7.0D-02, 4.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.682143 12 N s 281 -3.714901 11 C s 327 -3.238130 12 N dyy 324 -3.178714 12 N dxx 306 -2.813583 12 N s 314 2.674667 12 N s 253 -2.629369 10 C px 426 -2.465750 16 N s 43 -2.338616 2 N s 266 2.198810 10 C dxx Vector 329 Occ=0.000000D+00 E= 2.437512D+00 MO Center= 5.1D-01, -3.2D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.011446 2 N s 223 4.140081 9 C s 310 -2.758066 12 N s 126 -2.684680 5 C s 194 -2.664980 8 C s 99 2.391764 4 C py 53 -2.205571 2 N dxx 195 -1.880181 8 C px 430 1.767325 16 N s 254 -1.750142 10 C py Vector 330 Occ=0.000000D+00 E= 2.477730D+00 MO Center= -3.8D-01, 1.4D+00, 2.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 4.052917 17 O s 126 3.594261 5 C s 209 -3.164160 8 C dxy 223 3.018263 9 C s 238 -2.985439 9 C dxy 43 -2.546546 2 N s 310 -2.550742 12 N s 211 2.522922 8 C dyy 440 -2.521603 16 N dxx 399 -2.440742 15 O py Vector 331 Occ=0.000000D+00 E= 2.512279D+00 MO Center= 7.8D-01, 1.3D+00, 6.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 14.090877 15 O s 426 -7.301460 16 N s 225 -7.198208 9 C py 310 -5.364523 12 N s 196 5.267263 8 C py 252 -4.932318 10 C s 398 -4.939862 15 O px 240 -4.043261 9 C dyy 545 -3.804280 23 H s 430 3.414588 16 N s Vector 332 Occ=0.000000D+00 E= 2.561053D+00 MO Center= -6.4D-01, 1.2D+00, 5.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.078468 5 C s 455 -4.972652 17 O s 296 4.109499 11 C dxy 99 -3.867140 4 C py 194 -3.796267 8 C s 112 3.146843 4 C dxy 283 3.158765 11 C py 484 -3.126361 18 O s 238 -3.104496 9 C dxy 39 -3.053565 2 N s Vector 333 Occ=0.000000D+00 E= 2.597620D+00 MO Center= 5.2D-01, 1.6D-01, 3.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.858280 15 O s 225 -3.659968 9 C py 310 -2.958554 12 N s 368 2.933952 14 O s 252 -2.898182 10 C s 219 -2.869925 9 C s 545 -2.771501 23 H s 267 -2.582395 10 C dxy 398 -2.489014 15 O px 430 2.457237 16 N s Vector 334 Occ=0.000000D+00 E= 2.617815D+00 MO Center= 4.4D-01, 1.3D+00, 4.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 6.605625 9 C py 397 -5.314732 15 O s 194 5.206300 8 C s 223 -4.933938 9 C s 401 -4.662634 15 O s 195 4.130270 8 C px 455 4.059539 17 O s 430 4.009083 16 N s 399 3.911543 15 O py 252 3.719983 10 C s Vector 335 Occ=0.000000D+00 E= 2.634451D+00 MO Center= 6.5D-01, 5.5D-01, 4.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.670281 16 N s 455 6.424037 17 O s 339 -4.985293 13 O s 310 4.686814 12 N s 426 -3.788324 16 N s 428 -3.641116 16 N py 10 -3.375195 1 O s 195 3.269612 8 C px 43 -3.153477 2 N s 39 3.054849 2 N s Vector 336 Occ=0.000000D+00 E= 2.643471D+00 MO Center= -9.1D-01, -1.0D+00, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.437827 2 N s 43 -6.028942 2 N s 68 -6.013925 3 O s 169 -5.322738 7 C s 10 -4.927381 1 O s 97 -3.505589 4 C s 69 -2.973701 3 O px 130 2.750389 5 C s 282 -2.424440 11 C px 126 2.302312 5 C s Vector 337 Occ=0.000000D+00 E= 2.657435D+00 MO Center= 6.8D-01, 4.9D-01, 5.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 5.479418 14 O s 455 4.010096 17 O s 484 -3.990348 18 O s 310 -3.734010 12 N s 314 3.502828 12 N s 428 -3.510169 16 N py 195 3.283511 8 C px 427 -3.223469 16 N px 10 -3.183437 1 O s 370 2.826914 14 O py Vector 338 Occ=0.000000D+00 E= 2.664814D+00 MO Center= 8.0D-01, 2.0D-01, 3.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.680629 13 O s 312 -5.589184 12 N py 68 -4.719936 3 O s 368 -3.985285 14 O s 484 3.852619 18 O s 128 -3.537572 5 C py 426 -3.060259 16 N s 39 3.003411 2 N s 40 -2.986173 2 N px 341 -2.854190 13 O py Vector 339 Occ=0.000000D+00 E= 2.691308D+00 MO Center= -2.8D-01, 8.6D-01, 1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.759074 9 C s 484 7.525400 18 O s 195 -7.083019 8 C px 426 -5.875367 16 N s 368 5.622034 14 O s 427 5.274183 16 N px 254 -5.236588 10 C py 312 5.218825 12 N py 169 4.904029 7 C s 455 -4.411504 17 O s Vector 340 Occ=0.000000D+00 E= 2.696905D+00 MO Center= -2.7D-01, -2.3D+00, -1.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.221529 1 O s 281 -7.909384 11 C s 68 -7.314287 3 O s 40 -7.181086 2 N px 98 6.537719 4 C px 41 4.525350 2 N py 312 4.532022 12 N py 126 4.434891 5 C s 339 -3.991038 13 O s 368 3.762654 14 O s Vector 341 Occ=0.000000D+00 E= 2.720433D+00 MO Center= -6.4D-01, 6.2D-01, -1.9D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.937599 8 C s 430 -7.364342 16 N s 126 -5.085727 5 C s 484 -4.571449 18 O s 97 4.117658 4 C s 296 4.025177 11 C dxy 459 3.908121 17 O s 546 -3.572804 23 H s 314 3.398844 12 N s 112 3.349510 4 C dxy Vector 342 Occ=0.000000D+00 E= 2.790812D+00 MO Center= -4.5D-02, 1.1D+00, 7.1D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.271967 9 C s 281 5.169533 11 C s 238 5.126822 9 C dxy 97 -4.704503 4 C s 314 -4.336895 12 N s 209 4.047305 8 C dxy 257 3.888313 10 C px 252 -3.211912 10 C s 195 -3.191801 8 C px 372 3.060843 14 O s Vector 343 Occ=0.000000D+00 E= 2.804961D+00 MO Center= -5.8D-01, -2.0D+00, -1.7D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.886503 2 N s 281 -5.100692 11 C s 39 4.205627 2 N s 430 -3.899540 16 N s 72 -3.480664 3 O s 14 -3.044078 1 O s 98 2.752577 4 C px 128 -2.707658 5 C py 283 -2.698753 11 C py 112 2.411273 4 C dxy Vector 344 Occ=0.000000D+00 E= 2.837086D+00 MO Center= 1.8D+00, 1.3D-01, 6.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.913861 12 N s 310 5.387765 12 N s 430 -4.234542 16 N s 426 -3.904667 16 N s 223 -3.843354 9 C s 97 3.792527 4 C s 253 -3.450341 10 C px 282 3.369015 11 C px 372 -3.298485 14 O s 43 -2.923609 2 N s Vector 345 Occ=0.000000D+00 E= 2.857283D+00 MO Center= 6.9D-01, 4.2D-02, 2.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.930441 9 C s 97 -4.788350 4 C s 267 -4.231327 10 C dxy 169 -3.913013 7 C s 194 -3.518344 8 C s 314 -3.530473 12 N s 310 -3.472567 12 N s 219 -3.335442 9 C s 39 3.249044 2 N s 430 -3.170903 16 N s Vector 346 Occ=0.000000D+00 E= 2.902810D+00 MO Center= -3.6D-01, -1.5D-01, -2.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.229616 7 C s 43 5.782629 2 N s 130 -4.991196 5 C s 397 4.877496 15 O s 133 4.203105 5 C pz 39 4.148008 2 N s 102 4.151398 4 C px 281 -4.108870 11 C s 72 -3.851356 3 O s 225 -3.722816 9 C py Vector 347 Occ=0.000000D+00 E= 2.931439D+00 MO Center= -7.6D-01, 9.6D-01, -4.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.173499 5 C s 169 5.197476 7 C s 426 5.172387 16 N s 397 -4.574321 15 O s 430 3.674427 16 N s 133 3.268564 5 C pz 130 -2.962415 5 C s 223 -2.890129 9 C s 545 2.609705 23 H s 488 -2.574567 18 O s Vector 348 Occ=0.000000D+00 E= 2.951559D+00 MO Center= 1.3D-03, 4.1D-03, -2.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.094164 5 C s 169 -4.459844 7 C s 224 4.472763 9 C px 430 -4.159254 16 N s 281 -3.626679 11 C s 397 3.549468 15 O s 195 3.519720 8 C px 199 -3.289149 8 C px 130 2.859612 5 C s 133 -2.823409 5 C pz Vector 349 Occ=0.000000D+00 E= 2.981588D+00 MO Center= -3.1D-01, -2.1D-01, -7.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.081743 5 C s 281 -7.320762 11 C s 98 5.818694 4 C px 194 -5.797095 8 C s 196 4.897880 8 C py 282 3.855126 11 C px 169 -3.805560 7 C s 430 -3.312614 16 N s 130 3.049389 5 C s 197 2.929621 8 C pz Vector 350 Occ=0.000000D+00 E= 3.015971D+00 MO Center= 2.1D-01, 9.4D-02, -2.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.794179 5 C s 223 -4.405367 9 C s 43 -3.363790 2 N s 98 3.331379 4 C px 195 3.183421 8 C px 397 2.830075 15 O s 282 2.244708 11 C px 130 2.225228 5 C s 426 2.210492 16 N s 281 -2.189142 11 C s Vector 351 Occ=0.000000D+00 E= 3.028255D+00 MO Center= 3.3D-03, -1.9D-01, -4.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.305309 4 C s 126 -6.118672 5 C s 281 -5.750924 11 C s 252 4.321081 10 C s 430 3.519091 16 N s 132 -3.213526 5 C py 253 -3.070988 10 C px 310 2.745956 12 N s 426 2.489207 16 N s 99 2.421309 4 C py Vector 352 Occ=0.000000D+00 E= 3.041792D+00 MO Center= -2.5D-01, 1.1D+00, -2.8D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.739187 9 C s 546 -4.624043 23 H s 430 3.760882 16 N s 545 2.623453 23 H s 254 -2.251252 10 C py 99 2.199373 4 C py 128 2.187639 5 C py 455 -1.906589 17 O s 310 -1.803423 12 N s 488 -1.753380 18 O s Vector 353 Occ=0.000000D+00 E= 3.050810D+00 MO Center= 2.5D-02, 6.3D-01, 5.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.108914 11 C s 546 3.781626 23 H s 132 -3.280332 5 C py 283 3.171190 11 C py 254 3.009207 10 C py 39 -2.604011 2 N s 98 -2.473037 4 C px 224 -2.319563 9 C px 432 -2.281622 16 N py 545 -2.216285 23 H s Vector 354 Occ=0.000000D+00 E= 3.073983D+00 MO Center= -4.5D-01, 9.0D-03, -1.2D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.914814 7 C s 126 -7.367839 5 C s 194 5.444261 8 C s 281 4.999148 11 C s 130 -4.307558 5 C s 98 -3.739043 4 C px 43 3.415101 2 N s 515 3.392382 20 H s 430 3.195368 16 N s 122 3.166293 5 C s Vector 355 Occ=0.000000D+00 E= 3.141397D+00 MO Center= -1.2D-01, 1.8D-01, -1.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.134482 9 C s 281 4.404591 11 C s 252 -3.506790 10 C s 14 -3.202504 1 O s 97 -2.948408 4 C s 147 2.820122 6 H s 253 2.775070 10 C px 286 2.489883 11 C px 44 2.368828 2 N px 254 -2.175089 10 C py Vector 356 Occ=0.000000D+00 E= 3.161482D+00 MO Center= -2.4D-01, -3.0D-01, -3.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.044107 4 C s 281 -3.708968 11 C s 194 3.201787 8 C s 372 3.004984 14 O s 316 2.695611 12 N py 535 -2.439518 22 H s 310 2.378528 12 N s 147 -2.352558 6 H s 253 -2.078778 10 C px 277 2.012577 11 C s Vector 357 Occ=0.000000D+00 E= 3.185234D+00 MO Center= 7.3D-02, -9.0D-02, -1.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.748731 11 C s 316 -2.197652 12 N py 254 2.085421 10 C py 126 -1.962327 5 C s 343 1.795221 13 O s 252 -1.662735 10 C s 283 1.641122 11 C py 372 -1.617844 14 O s 224 -1.537626 9 C px 515 -1.504035 20 H s Vector 358 Occ=0.000000D+00 E= 3.211022D+00 MO Center= -4.5D-01, -1.3D-01, -4.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.931338 5 C s 97 -8.454183 4 C s 194 -7.333786 8 C s 252 -6.821398 10 C s 281 6.613375 11 C s 223 4.072967 9 C s 283 4.071699 11 C py 165 3.586148 7 C s 99 -3.536354 4 C py 14 -3.511334 1 O s Vector 359 Occ=0.000000D+00 E= 3.293346D+00 MO Center= -9.5D-01, -8.0D-03, -1.0D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.275849 11 C s 430 -4.158124 16 N s 147 -3.079702 6 H s 252 -3.020932 10 C s 455 -2.863236 17 O s 223 2.651941 9 C s 127 -2.495425 5 C px 165 -2.485530 7 C s 199 -2.459674 8 C px 169 -2.419687 7 C s Vector 360 Occ=0.000000D+00 E= 3.304944D+00 MO Center= -7.1D-01, 3.8D-01, -9.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.165932 16 N s 126 5.343337 5 C s 455 3.697472 17 O s 459 -3.676991 17 O s 200 -3.116709 8 C py 488 -3.112287 18 O s 43 -2.538330 2 N s 97 -2.386348 4 C s 426 -2.392208 16 N s 196 2.307237 8 C py Vector 361 Occ=0.000000D+00 E= 3.306782D+00 MO Center= -2.7D-01, -6.6D-01, -5.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.271235 5 C s 43 5.955512 2 N s 165 -4.390450 7 C s 72 -3.835127 3 O s 10 3.112599 1 O s 397 2.787238 15 O s 314 2.649306 12 N s 14 -2.467006 1 O s 515 2.468794 20 H s 287 -2.255826 11 C py Vector 362 Occ=0.000000D+00 E= 3.340080D+00 MO Center= -4.9D-01, 7.6D-01, -4.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.165253 16 N s 343 6.081588 13 O s 455 6.070172 17 O s 459 -6.020929 17 O s 126 4.906937 5 C s 314 -3.880043 12 N s 316 -3.480942 12 N py 339 -3.492905 13 O s 14 -2.985957 1 O s 372 -2.350444 14 O s Vector 363 Occ=0.000000D+00 E= 3.342760D+00 MO Center= 4.0D-01, -8.4D-01, -1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.976707 2 N s 314 -8.452892 12 N s 14 -6.493432 1 O s 10 6.029336 1 O s 343 5.360065 13 O s 339 -4.467782 13 O s 368 -3.742348 14 O s 372 3.591259 14 O s 72 -3.172143 3 O s 68 2.909438 3 O s Vector 364 Occ=0.000000D+00 E= 3.372903D+00 MO Center= -2.6D-01, 2.0D-01, -2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.507026 3 O s 459 7.297958 17 O s 455 -6.557087 17 O s 343 6.186766 13 O s 68 -6.107004 3 O s 314 -5.795860 12 N s 430 -5.570250 16 N s 339 -4.891765 13 O s 43 -4.102966 2 N s 44 3.420683 2 N px Vector 365 Occ=0.000000D+00 E= 3.390392D+00 MO Center= -3.1D-01, -1.1D+00, -1.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.193092 1 O s 72 -9.138169 3 O s 44 -6.522296 2 N px 10 -6.087032 1 O s 488 -6.115095 18 O s 68 5.897795 3 O s 459 5.788766 17 O s 126 4.785085 5 C s 169 -4.741530 7 C s 45 4.171936 2 N py Vector 366 Occ=0.000000D+00 E= 3.394812D+00 MO Center= -1.1D+00, 3.5D-01, -3.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.283069 18 O s 72 -8.681292 3 O s 484 -8.300068 18 O s 68 6.736582 3 O s 430 -6.466455 16 N s 44 -5.121801 2 N px 43 5.076469 2 N s 397 -5.046466 15 O s 431 5.003035 16 N px 14 4.501151 1 O s Vector 367 Occ=0.000000D+00 E= 3.400801D+00 MO Center= 1.4D+00, 2.5D-01, 5.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 12.225038 13 O s 372 -9.865491 14 O s 316 -9.356995 12 N py 339 -8.997791 13 O s 488 8.094908 18 O s 368 6.518630 14 O s 14 6.343700 1 O s 484 -5.868969 18 O s 459 -5.684231 17 O s 10 -5.011261 1 O s Vector 368 Occ=0.000000D+00 E= 3.409977D+00 MO Center= 7.1D-01, -4.2D-01, 2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.260996 5 C s 372 9.225373 14 O s 368 -8.094057 14 O s 314 -7.270136 12 N s 484 -6.349017 18 O s 488 5.945817 18 O s 72 5.553270 3 O s 281 5.295881 11 C s 316 4.475109 12 N py 196 4.233843 8 C py Vector 369 Occ=0.000000D+00 E= 3.418809D+00 MO Center= -2.1D-01, -3.4D-01, -1.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.859582 17 O s 455 -5.780766 17 O s 430 -5.680235 16 N s 343 4.960361 13 O s 316 -4.597510 12 N py 72 -4.564270 3 O s 372 -4.431235 14 O s 488 -4.170091 18 O s 432 -4.044909 16 N py 169 -3.971232 7 C s Vector 370 Occ=0.000000D+00 E= 3.440324D+00 MO Center= 2.3D-01, 3.7D-01, 1.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 4.176634 13 O s 223 3.943762 9 C s 459 3.384749 17 O s 397 3.314569 15 O s 43 3.291484 2 N s 314 -3.264187 12 N s 339 -3.184490 13 O s 126 -3.157665 5 C s 225 -3.110366 9 C py 132 -3.093730 5 C py Vector 371 Occ=0.000000D+00 E= 3.445351D+00 MO Center= 2.5D-01, -7.3D-01, 9.7D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.184074 1 O s 281 6.243653 11 C s 372 5.793582 14 O s 10 -5.662333 1 O s 43 -5.533214 2 N s 314 -5.217480 12 N s 103 -3.698108 4 C py 368 -3.637834 14 O s 97 -3.468458 4 C s 316 3.194534 12 N py Vector 372 Occ=0.000000D+00 E= 3.470642D+00 MO Center= 2.6D-01, 3.2D-01, 8.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 10.008642 15 O s 194 -7.904024 8 C s 225 -5.368574 9 C py 281 5.324321 11 C s 252 -5.225290 10 C s 430 4.780862 16 N s 223 4.668090 9 C s 43 -3.986430 2 N s 196 3.985470 8 C py 459 -3.875216 17 O s Vector 373 Occ=0.000000D+00 E= 3.483031D+00 MO Center= 6.3D-01, -6.7D-02, 1.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.686360 5 C s 314 5.338961 12 N s 252 -4.870596 10 C s 459 -4.551754 17 O s 343 -4.458360 13 O s 196 4.426486 8 C py 194 -3.901928 8 C s 397 3.693411 15 O s 455 3.671709 17 O s 484 -3.468623 18 O s Vector 374 Occ=0.000000D+00 E= 3.503852D+00 MO Center= -2.4D-01, -4.2D-01, -3.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.063219 4 C s 281 -6.654403 11 C s 252 6.130029 10 C s 283 -4.823282 11 C py 430 -4.575015 16 N s 99 4.497431 4 C py 254 -3.480554 10 C py 397 -3.398138 15 O s 43 -3.253768 2 N s 253 -3.051909 10 C px Vector 375 Occ=0.000000D+00 E= 3.510289D+00 MO Center= -1.6D-01, 8.6D-02, -1.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.639983 16 N s 372 3.876380 14 O s 43 -3.687169 2 N s 488 -3.669480 18 O s 397 -3.561315 15 O s 223 -3.462500 9 C s 14 3.245934 1 O s 195 3.252838 8 C px 200 -3.166636 8 C py 224 2.945124 9 C px Vector 376 Occ=0.000000D+00 E= 3.539399D+00 MO Center= -1.7D-01, -3.4D-02, -3.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.461642 5 C s 165 -8.343283 7 C s 169 -8.169666 7 C s 281 -6.313855 11 C s 223 -4.134650 9 C s 130 4.091219 5 C s 133 -3.029788 5 C pz 168 -2.786665 7 C pz 430 -2.552184 16 N s 122 -2.470445 5 C s Vector 377 Occ=0.000000D+00 E= 3.563388D+00 MO Center= -4.0D-01, 2.4D-02, -3.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.343917 2 N s 281 -5.755481 11 C s 169 5.623405 7 C s 126 -5.166342 5 C s 165 4.621500 7 C s 223 3.793470 9 C s 130 -2.939937 5 C s 283 -2.883488 11 C py 314 2.806810 12 N s 102 2.626334 4 C px Vector 378 Occ=0.000000D+00 E= 3.584274D+00 MO Center= -1.8D-01, 8.6D-02, -5.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -6.629528 7 C s 126 6.336893 5 C s 165 -5.661202 7 C s 194 -4.980926 8 C s 223 4.631004 9 C s 397 3.834485 15 O s 97 -3.383870 4 C s 225 -3.256715 9 C py 253 2.920779 10 C px 168 -2.782642 7 C pz Vector 379 Occ=0.000000D+00 E= 3.607219D+00 MO Center= -2.5D-02, -3.1D-01, -1.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.069823 5 C s 252 -11.187831 10 C s 97 -7.820420 4 C s 169 -6.730687 7 C s 281 5.491784 11 C s 253 4.853715 10 C px 225 -4.784795 9 C py 283 4.778248 11 C py 430 -4.363891 16 N s 165 -3.980029 7 C s Vector 380 Occ=0.000000D+00 E= 3.630406D+00 MO Center= 1.1D-01, -2.0D-01, -2.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.843048 5 C s 252 -5.696912 10 C s 169 -4.897436 7 C s 430 -3.867474 16 N s 196 3.574705 8 C py 43 -3.376023 2 N s 314 3.116585 12 N s 127 2.679669 5 C px 130 2.551287 5 C s 99 -2.425187 4 C py Vector 381 Occ=0.000000D+00 E= 3.642935D+00 MO Center= 1.9D-01, -3.3D-02, -1.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -3.644106 8 C s 128 3.339430 5 C py 97 2.592192 4 C s 430 2.473185 16 N s 126 -2.062923 5 C s 99 2.030398 4 C py 98 -1.824572 4 C px 459 -1.476956 17 O s 252 1.458099 10 C s 127 -1.450386 5 C px Vector 382 Occ=0.000000D+00 E= 3.663950D+00 MO Center= 4.8D-02, 3.3D-01, -1.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.842411 9 C s 97 -4.355350 4 C s 314 -4.366232 12 N s 127 3.870150 5 C px 195 -3.042060 8 C px 257 2.641672 10 C px 430 -2.542873 16 N s 99 -2.499259 4 C py 147 2.509124 6 H s 169 2.489500 7 C s Vector 383 Occ=0.000000D+00 E= 3.670805D+00 MO Center= -1.5D-01, 2.5D-01, -1.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.204218 11 C s 314 2.988858 12 N s 426 -2.852351 16 N s 98 -2.720851 4 C px 97 -2.496587 4 C s 430 2.389115 16 N s 397 -2.273767 15 O s 194 -2.215440 8 C s 127 2.145272 5 C px 252 -2.086310 10 C s Vector 384 Occ=0.000000D+00 E= 3.677455D+00 MO Center= 1.2D-01, 5.7D-02, -1.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.249405 7 C s 97 -4.562535 4 C s 169 4.080729 7 C s 129 2.695373 5 C pz 43 2.547627 2 N s 195 2.386285 8 C px 14 -2.179290 1 O s 168 2.155912 7 C pz 194 -2.120240 8 C s 126 1.936731 5 C s Vector 385 Occ=0.000000D+00 E= 3.697399D+00 MO Center= -3.9D-02, -2.9D-01, -2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -6.145216 10 C s 126 5.596890 5 C s 165 5.070556 7 C s 281 4.444689 11 C s 169 3.579199 7 C s 129 3.412794 5 C pz 194 -3.182601 8 C s 14 3.004950 1 O s 253 2.563376 10 C px 10 -2.419374 1 O s Vector 386 Occ=0.000000D+00 E= 3.700286D+00 MO Center= -5.2D-01, -1.8D-01, -9.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 4.174506 7 C s 252 4.046779 10 C s 169 3.908035 7 C s 314 -3.822735 12 N s 39 3.202488 2 N s 126 -2.946842 5 C s 99 2.885009 4 C py 283 -2.713666 11 C py 43 2.597751 2 N s 254 -2.516712 10 C py Vector 387 Occ=0.000000D+00 E= 3.715920D+00 MO Center= 2.1D-01, 1.3D-01, -2.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.857858 10 C s 126 3.760221 5 C s 194 -2.961196 8 C s 225 -2.433351 9 C py 253 2.313599 10 C px 397 2.031788 15 O s 515 1.771567 20 H s 98 1.727865 4 C px 147 -1.548011 6 H s 162 -1.554320 7 C px Vector 388 Occ=0.000000D+00 E= 3.723413D+00 MO Center= -5.0D-01, -1.7D-01, -8.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.386648 4 C s 165 -3.451698 7 C s 426 -2.860962 16 N s 223 -2.820731 9 C s 194 2.644718 8 C s 430 -2.489437 16 N s 282 2.435649 11 C px 515 -2.329238 20 H s 169 -2.172812 7 C s 254 2.149245 10 C py Vector 389 Occ=0.000000D+00 E= 3.735526D+00 MO Center= 2.3D-02, -1.6D-01, -2.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -3.110725 8 C s 223 -3.053070 9 C s 127 3.011139 5 C px 430 2.933537 16 N s 169 2.511320 7 C s 254 2.412967 10 C py 147 2.360769 6 H s 126 2.255789 5 C s 282 2.021793 11 C px 252 1.978298 10 C s Vector 390 Occ=0.000000D+00 E= 3.778741D+00 MO Center= -4.3D-01, -5.8D-03, -5.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.352060 10 C s 254 -3.200975 10 C py 283 -2.948872 11 C py 314 -2.238604 12 N s 282 -2.216066 11 C px 281 -2.125327 11 C s 196 2.008518 8 C py 99 1.960404 4 C py 257 1.959338 10 C px 225 -1.789606 9 C py Vector 391 Occ=0.000000D+00 E= 3.784678D+00 MO Center= -9.2D-01, -3.0D-02, -1.4D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 3.533632 5 C px 430 2.797941 16 N s 166 -2.760474 7 C px 43 2.628738 2 N s 488 -2.328639 18 O s 515 1.989779 20 H s 72 -1.772454 3 O s 484 1.731606 18 O s 148 1.681699 6 H s 223 -1.685234 9 C s Vector 392 Occ=0.000000D+00 E= 3.795808D+00 MO Center= -6.3D-01, -3.0D-01, -1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 4.137876 5 C py 126 2.909123 5 C s 195 2.060258 8 C px 167 -1.957119 7 C py 196 1.923548 8 C py 180 1.880278 7 C dxy 223 -1.718350 9 C s 484 -1.616457 18 O s 43 -1.453824 2 N s 197 1.452359 8 C pz Vector 393 Occ=0.000000D+00 E= 3.815939D+00 MO Center= -3.5D-01, 2.4D-01, -3.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 5.379213 8 C px 98 -4.325437 4 C px 281 3.955802 11 C s 224 3.447971 9 C px 194 3.391169 8 C s 223 -3.406068 9 C s 282 -3.181660 11 C px 97 -2.893760 4 C s 430 -2.789916 16 N s 128 2.754204 5 C py Vector 394 Occ=0.000000D+00 E= 3.827168D+00 MO Center= -2.2D-01, -4.5D-01, -2.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.747328 9 C s 252 -5.665858 10 C s 194 -5.007301 8 C s 97 4.069487 4 C s 225 -3.510276 9 C py 196 3.371330 8 C py 128 3.262810 5 C py 397 3.131022 15 O s 253 2.812391 10 C px 141 2.390992 5 C dxy Vector 395 Occ=0.000000D+00 E= 3.831264D+00 MO Center= -4.8D-01, 1.7D-02, -6.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 5.848189 5 C py 223 -4.179451 9 C s 97 3.918212 4 C s 126 -3.879609 5 C s 98 -3.851335 4 C px 252 3.465862 10 C s 283 -3.093361 11 C py 430 3.071652 16 N s 99 3.049134 4 C py 196 2.579809 8 C py Vector 396 Occ=0.000000D+00 E= 3.862706D+00 MO Center= -4.0D-01, -3.6D-01, -4.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.540400 4 C s 126 -5.146531 5 C s 99 2.954710 4 C py 535 -2.949821 22 H s 129 -2.331035 5 C pz 128 2.266373 5 C py 525 2.180020 21 H s 147 2.088279 6 H s 225 2.002389 9 C py 277 1.919375 11 C s Vector 397 Occ=0.000000D+00 E= 3.882214D+00 MO Center= -3.4D-01, -5.2D-02, -6.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.424680 9 C s 194 -5.966765 8 C s 126 4.558967 5 C s 252 -4.009409 10 C s 281 -3.973091 11 C s 254 -3.069279 10 C py 225 -2.771050 9 C py 97 2.356847 4 C s 296 -2.273699 11 C dxy 505 -2.253218 19 H s Vector 398 Occ=0.000000D+00 E= 3.895772D+00 MO Center= -4.8D-01, -3.1D-01, -3.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.098249 5 C s 252 -6.181143 10 C s 194 -4.731604 8 C s 281 3.495182 11 C s 223 3.229951 9 C s 225 -3.011310 9 C py 97 -2.974550 4 C s 196 2.885807 8 C py 122 -2.381761 5 C s 430 -2.069255 16 N s Vector 399 Occ=0.000000D+00 E= 3.915812D+00 MO Center= -5.6D-01, 1.5D-01, -2.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.728773 7 C s 194 7.439963 8 C s 126 -5.963672 5 C s 223 -5.463550 9 C s 133 4.007672 5 C pz 97 3.917739 4 C s 130 -3.485959 5 C s 129 -2.674401 5 C pz 147 2.277673 6 H s 225 2.241504 9 C py Vector 400 Occ=0.000000D+00 E= 3.923858D+00 MO Center= 4.7D-02, 3.7D-01, 7.7D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.541887 5 C s 97 -6.822979 4 C s 169 -6.444680 7 C s 194 -5.865534 8 C s 397 -4.032772 15 O s 130 3.428094 5 C s 133 -3.012160 5 C pz 225 2.902884 9 C py 99 -2.754836 4 C py 426 2.583242 16 N s Vector 401 Occ=0.000000D+00 E= 3.941354D+00 MO Center= -5.6D-01, 3.0D-01, -7.8D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 -2.697976 8 C px 169 2.660790 7 C s 223 2.200202 9 C s 430 2.080559 16 N s 426 -1.943249 16 N s 201 1.907036 8 C pz 97 1.826594 4 C s 103 -1.795925 4 C py 224 -1.739644 9 C px 43 -1.720500 2 N s Vector 402 Occ=0.000000D+00 E= 3.969989D+00 MO Center= 2.2D-01, 1.4D+00, 3.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.576295 10 C px 267 1.572708 10 C dxy 112 1.477886 4 C dxy 225 -1.431600 9 C py 287 -1.413303 11 C py 97 -1.358713 4 C s 296 1.281931 11 C dxy 122 1.259264 5 C s 314 -1.252980 12 N s 98 1.103780 4 C px Vector 403 Occ=0.000000D+00 E= 3.982907D+00 MO Center= 3.1D-01, 2.2D-01, 8.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.917451 5 C s 252 -8.518847 10 C s 97 -8.328582 4 C s 194 -8.040915 8 C s 223 7.180169 9 C s 225 -6.968839 9 C py 281 6.425289 11 C s 169 -5.830789 7 C s 397 4.930302 15 O s 253 4.534214 10 C px Vector 404 Occ=0.000000D+00 E= 3.991840D+00 MO Center= 4.7D-02, 1.8D-02, -1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.547080 9 C s 194 -6.699339 8 C s 126 5.736686 5 C s 97 -5.429608 4 C s 252 -5.326940 10 C s 281 3.108508 11 C s 169 -3.042619 7 C s 195 -2.614075 8 C px 283 2.562679 11 C py 133 -2.437751 5 C pz Vector 405 Occ=0.000000D+00 E= 4.000919D+00 MO Center= -4.2D-01, 4.6D-02, -4.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.464222 4 C s 126 -4.347231 5 C s 169 2.328887 7 C s 122 2.281177 5 C s 145 2.134148 5 C dzz 269 -2.127682 10 C dyy 238 -2.036700 9 C dxy 194 1.842858 8 C s 282 1.677037 11 C px 546 -1.621198 23 H s Vector 406 Occ=0.000000D+00 E= 4.014908D+00 MO Center= -1.1D+00, -2.8D-02, -2.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.593394 11 C s 132 3.331715 5 C py 195 2.467504 8 C px 426 2.254443 16 N s 39 -2.136378 2 N s 98 -2.117792 4 C px 430 -2.115188 16 N s 128 2.026793 5 C py 223 -1.743681 9 C s 43 1.731912 2 N s Vector 407 Occ=0.000000D+00 E= 4.030681D+00 MO Center= -3.2D-01, 2.7D-01, -4.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.694980 8 C s 126 -5.668111 5 C s 223 -5.639856 9 C s 252 4.656805 10 C s 128 -3.288213 5 C py 296 2.540995 11 C dxy 112 2.393574 4 C dxy 254 2.403839 10 C py 144 -2.367201 5 C dyz 269 -2.066529 10 C dyy Vector 408 Occ=0.000000D+00 E= 4.079190D+00 MO Center= -4.7D-01, -1.9D-01, -7.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.312239 7 C s 194 -2.967747 8 C s 147 -2.631700 6 H s 169 -2.527315 7 C s 238 -2.534879 9 C dxy 269 -2.415054 10 C dyy 397 2.190165 15 O s 142 -1.990205 5 C dxz 122 1.865828 5 C s 129 1.706934 5 C pz Vector 409 Occ=0.000000D+00 E= 4.084127D+00 MO Center= -2.8D-01, -6.0D-02, -2.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.117246 11 C s 238 3.237736 9 C dxy 112 2.985509 4 C dxy 296 2.966918 11 C dxy 252 -2.922248 10 C s 196 2.681051 8 C py 97 -2.613432 4 C s 427 -2.352168 16 N px 10 -2.318732 1 O s 484 -2.136360 18 O s Vector 410 Occ=0.000000D+00 E= 4.114378D+00 MO Center= 6.1D-01, -1.2D+00, 5.5D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.363762 7 C s 169 2.485761 7 C s 281 2.315887 11 C s 194 -2.102586 8 C s 254 2.006468 10 C py 130 -1.799164 5 C s 97 -1.642988 4 C s 267 1.474069 10 C dxy 133 1.457714 5 C pz 99 -1.433323 4 C py Vector 411 Occ=0.000000D+00 E= 4.141692D+00 MO Center= 3.5D-01, -2.6D-01, 6.2D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.107489 10 C s 238 -2.780268 9 C dxy 281 -2.339192 11 C s 169 -2.198023 7 C s 254 -2.043565 10 C py 241 -1.931650 9 C dyz 397 1.787604 15 O s 93 1.615888 4 C s 111 1.611040 4 C dxx 194 1.569601 8 C s Vector 412 Occ=0.000000D+00 E= 4.158387D+00 MO Center= -9.7D-01, -6.4D-02, -1.2D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.218191 11 C s 97 -4.372608 4 C s 223 -3.662245 9 C s 194 2.333096 8 C s 128 2.298270 5 C py 98 -2.226969 4 C px 144 1.917775 5 C dyz 277 -1.925500 11 C s 535 1.884553 22 H s 169 -1.838886 7 C s Vector 413 Occ=0.000000D+00 E= 4.170784D+00 MO Center= -4.6D-01, -3.1D-01, -8.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.476939 11 C s 254 3.180467 10 C py 535 2.658316 22 H s 296 2.605045 11 C dxy 223 -2.268277 9 C s 169 -2.169560 7 C s 194 -1.952330 8 C s 224 -1.895618 9 C px 298 -1.739546 11 C dyy 312 -1.622189 12 N py Vector 414 Occ=0.000000D+00 E= 4.211905D+00 MO Center= -3.2D-01, 4.7D-03, -4.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.502237 5 C s 223 -6.776085 9 C s 195 4.816692 8 C px 194 4.428638 8 C s 224 4.385345 9 C px 277 -3.597105 11 C s 269 3.543880 10 C dyy 93 3.380088 4 C s 98 3.155505 4 C px 295 -3.159160 11 C dxx Vector 415 Occ=0.000000D+00 E= 4.244564D+00 MO Center= -3.7D-01, -2.4D-01, -7.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 4.042173 22 H s 223 3.976729 9 C s 281 3.735995 11 C s 298 -3.360978 11 C dyy 277 -3.275635 11 C s 194 -3.240945 8 C s 252 -3.229844 10 C s 296 2.517700 11 C dxy 219 -2.273088 9 C s 114 1.984028 4 C dyy Vector 416 Occ=0.000000D+00 E= 4.245910D+00 MO Center= -2.5D-01, 4.5D-02, -8.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.561084 11 C s 252 -7.005056 10 C s 223 6.946990 9 C s 126 -5.029461 5 C s 97 -3.655207 4 C s 277 -3.550157 11 C s 269 2.915987 10 C dyy 98 -2.725882 4 C px 282 -2.652628 11 C px 295 -2.434588 11 C dxx Vector 417 Occ=0.000000D+00 E= 4.276260D+00 MO Center= -2.6D-01, -1.3D-01, -1.1D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.587728 11 C s 426 -1.865444 16 N s 252 -1.689923 10 C s 266 1.594556 10 C dxx 223 -1.475595 9 C s 208 -1.381195 8 C dxx 126 1.338737 5 C s 167 -1.319202 7 C py 128 1.302748 5 C py 194 1.285150 8 C s Vector 418 Occ=0.000000D+00 E= 4.288391D+00 MO Center= -1.2D+00, -1.2D-01, -1.9D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.484679 5 C s 252 -3.265083 10 C s 97 -3.120273 4 C s 430 2.724245 16 N s 165 2.625598 7 C s 169 2.231172 7 C s 296 -2.028023 11 C dxy 196 1.952805 8 C py 130 -1.818938 5 C s 166 1.768033 7 C px Vector 419 Occ=0.000000D+00 E= 4.296516D+00 MO Center= -5.2D-01, 2.3D-02, -1.0D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 3.846338 22 H s 252 3.005524 10 C s 298 -3.005599 11 C dyy 209 2.822129 8 C dxy 169 2.706884 7 C s 296 2.638421 11 C dxy 127 -2.488994 5 C px 128 -2.440757 5 C py 97 2.222999 4 C s 190 2.199189 8 C s Vector 420 Occ=0.000000D+00 E= 4.307265D+00 MO Center= -3.6D-01, -3.2D-02, -1.1D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.858050 10 C s 194 -3.058042 8 C s 535 1.974748 22 H s 209 -1.817997 8 C dxy 296 1.650615 11 C dxy 248 -1.532611 10 C s 112 1.473721 4 C dxy 169 1.440822 7 C s 397 1.343005 15 O s 97 1.300138 4 C s Vector 421 Occ=0.000000D+00 E= 4.344367D+00 MO Center= -2.0D-01, -2.3D-01, -2.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -5.763230 11 C s 97 5.413402 4 C s 223 3.955274 9 C s 252 -2.472552 10 C s 194 -2.404596 8 C s 426 2.096983 16 N s 248 1.922176 10 C s 401 -1.872865 15 O s 98 1.862762 4 C px 282 1.832056 11 C px Vector 422 Occ=0.000000D+00 E= 4.359242D+00 MO Center= -6.6D-01, 3.7D-02, -4.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 11.004206 10 C s 223 -8.096389 9 C s 194 7.934267 8 C s 126 -7.770715 5 C s 281 -7.639318 11 C s 97 6.677706 4 C s 99 3.612375 4 C py 196 -3.560378 8 C py 225 3.573476 9 C py 127 -3.336960 5 C px Vector 423 Occ=0.000000D+00 E= 4.382229D+00 MO Center= 3.8D-01, 1.2D+00, 2.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 4.414616 23 H s 401 -3.333794 15 O s 224 2.931151 9 C px 254 -2.816426 10 C py 459 -2.222600 17 O s 397 -1.881171 15 O s 238 1.854006 9 C dxy 252 -1.698970 10 C s 282 -1.691093 11 C px 343 -1.512479 13 O s Vector 424 Occ=0.000000D+00 E= 4.397849D+00 MO Center= -2.9D-01, 2.1D-01, 5.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.029516 10 C s 194 -2.642286 8 C s 128 2.335105 5 C py 266 1.498856 10 C dxx 316 1.431116 12 N py 169 1.415303 7 C s 240 -1.418493 9 C dyy 14 -1.296654 1 O s 238 -1.289653 9 C dxy 459 1.239996 17 O s Vector 425 Occ=0.000000D+00 E= 4.432413D+00 MO Center= -7.5D-01, 1.1D-01, -1.2D+00, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.475036 5 C s 97 7.796309 4 C s 281 -3.769544 11 C s 99 3.543191 4 C py 165 -3.466030 7 C s 127 -3.302768 5 C px 194 2.920646 8 C s 169 -2.894888 7 C s 546 2.780064 23 H s 252 2.567515 10 C s Vector 426 Occ=0.000000D+00 E= 4.450161D+00 MO Center= -1.5D-01, 7.6D-01, -1.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.128552 11 C s 252 -3.994311 10 C s 223 3.698350 9 C s 97 -3.651563 4 C s 269 -2.883522 10 C dyy 129 2.621589 5 C pz 237 2.303821 9 C dxx 194 -2.158689 8 C s 296 1.738828 11 C dxy 225 -1.611784 9 C py Vector 427 Occ=0.000000D+00 E= 4.457769D+00 MO Center= -9.5D-01, 6.6D-01, -2.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.616059 8 C s 223 -5.988556 9 C s 128 -5.216067 5 C py 97 -3.763037 4 C s 196 -3.651368 8 C py 225 3.356239 9 C py 252 2.581921 10 C s 397 -2.432486 15 O s 99 -2.328415 4 C py 224 2.146831 9 C px Vector 428 Occ=0.000000D+00 E= 4.525084D+00 MO Center= -1.3D+00, 3.4D-01, -3.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.237962 5 C s 97 -6.997364 4 C s 194 -6.194040 8 C s 252 -5.274094 10 C s 196 4.982936 8 C py 129 4.423632 5 C pz 223 4.390052 9 C s 122 -3.591374 5 C s 127 3.608285 5 C px 99 -3.480801 4 C py Vector 429 Occ=0.000000D+00 E= 4.562851D+00 MO Center= -5.4D-01, -3.2D-02, -1.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.756053 8 C s 224 4.062741 9 C px 126 -3.500698 5 C s 254 -3.497742 10 C py 223 -3.371924 9 C s 98 -3.088533 4 C px 128 2.984193 5 C py 238 -2.987842 9 C dxy 195 2.534507 8 C px 283 -2.523214 11 C py Vector 430 Occ=0.000000D+00 E= 4.585530D+00 MO Center= 1.1D+00, -4.8D-01, 4.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.408236 5 C s 225 -3.958881 9 C py 196 3.288208 8 C py 281 -3.018038 11 C s 224 2.806706 9 C px 254 -2.814271 10 C py 316 -2.758501 12 N py 267 2.733278 10 C dxy 372 -2.211117 14 O s 343 2.173725 13 O s Vector 431 Occ=0.000000D+00 E= 4.615244D+00 MO Center= 4.3D-02, -1.3D-01, -5.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.890867 4 C s 252 -3.892977 10 C s 254 3.133418 10 C py 282 2.851655 11 C px 238 2.732716 9 C dxy 126 2.603496 5 C s 283 2.590804 11 C py 269 2.409515 10 C dyy 98 2.344472 4 C px 224 -2.339527 9 C px Vector 432 Occ=0.000000D+00 E= 4.650587D+00 MO Center= 2.3D-01, -6.2D-01, 1.0D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 5.069599 11 C px 254 4.860891 10 C py 223 -3.932708 9 C s 97 3.472043 4 C s 112 3.134757 4 C dxy 98 2.995958 4 C px 283 2.835889 11 C py 238 -2.737944 9 C dxy 99 -2.639680 4 C py 397 2.446532 15 O s Vector 433 Occ=0.000000D+00 E= 4.712733D+00 MO Center= -2.1D-01, -6.8D-02, -2.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.386518 5 C s 281 7.528658 11 C s 194 -5.504896 8 C s 296 -5.042662 11 C dxy 252 -4.869147 10 C s 97 -4.357883 4 C s 209 3.161882 8 C dxy 397 3.069529 15 O s 122 -3.023003 5 C s 269 2.995222 10 C dyy Vector 434 Occ=0.000000D+00 E= 4.814253D+00 MO Center= -1.0D+00, -6.1D-01, -1.0D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.880144 5 C s 194 -3.319701 8 C s 97 -3.254200 4 C s 223 2.541848 9 C s 122 -2.456068 5 C s 238 2.338416 9 C dxy 169 2.251082 7 C s 209 2.226240 8 C dxy 281 2.209789 11 C s 269 2.139972 10 C dyy Vector 435 Occ=0.000000D+00 E= 4.843825D+00 MO Center= 7.6D-01, -1.4D-01, 9.3D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.746979 5 C s 535 3.899713 22 H s 298 -2.924742 11 C dyy 266 2.870581 10 C dxx 248 2.592888 10 C s 281 -2.404351 11 C s 430 2.284274 16 N s 296 2.262057 11 C dxy 277 -2.192941 11 C s 426 -2.083224 16 N s Vector 436 Occ=0.000000D+00 E= 4.878260D+00 MO Center= -1.2D+00, 1.5D-01, -2.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.041418 16 N s 126 -2.174121 5 C s 39 -1.962729 2 N s 296 1.908995 11 C dxy 114 1.850446 4 C dyy 535 1.828449 22 H s 112 1.783745 4 C dxy 211 -1.771397 8 C dyy 97 1.744935 4 C s 190 -1.662093 8 C s Vector 437 Occ=0.000000D+00 E= 4.933194D+00 MO Center= 7.4D-01, -1.3D-01, 1.9D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.242886 12 N s 426 -3.413886 16 N s 39 -2.066057 2 N s 112 1.767024 4 C dxy 269 -1.775497 10 C dyy 97 1.660247 4 C s 196 1.658219 8 C py 281 -1.633368 11 C s 194 1.615533 8 C s 296 1.621781 11 C dxy Vector 438 Occ=0.000000D+00 E= 4.970337D+00 MO Center= 1.4D+00, -4.6D-02, 5.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.749839 4 C s 195 1.622568 8 C px 322 1.507317 12 N dyz 328 -1.468021 12 N dyz 223 -1.380487 9 C s 224 1.348601 9 C px 281 -1.211791 11 C s 426 1.210628 16 N s 310 1.193972 12 N s 253 -1.153513 10 C px Vector 439 Occ=0.000000D+00 E= 4.984844D+00 MO Center= 4.6D-01, -9.1D-01, 1.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.405601 5 C s 281 -1.705252 11 C s 194 -1.039571 8 C s 254 -1.036215 10 C py 320 1.033608 12 N dxz 49 -0.909680 2 N dxz 55 0.882426 2 N dxz 98 0.866824 4 C px 326 -0.869311 12 N dxz 252 -0.861128 10 C s Vector 440 Occ=0.000000D+00 E= 4.997873D+00 MO Center= 1.0D+00, -9.7D-01, 3.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 2.061478 7 C s 281 -1.804564 11 C s 223 1.281242 9 C s 130 -1.263156 5 C s 320 1.162099 12 N dxz 254 -1.092834 10 C py 326 -1.093683 12 N dxz 224 0.986471 9 C px 43 0.867909 2 N s 133 0.803912 5 C pz Vector 441 Occ=0.000000D+00 E= 5.013917D+00 MO Center= -3.9D-01, 1.1D+00, 1.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.536148 5 C s 310 1.385142 12 N s 281 -1.284780 11 C s 39 1.154546 2 N s 436 -1.119073 16 N dxz 196 1.103026 8 C py 98 1.054343 4 C px 442 1.056187 16 N dxz 194 1.005831 8 C s 223 -1.006719 9 C s Vector 442 Occ=0.000000D+00 E= 5.017380D+00 MO Center= -8.7D-01, -2.0D+00, -3.7D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.603500 2 N dyz 57 -1.470045 2 N dyz 97 -1.295962 4 C s 223 -1.095841 9 C s 126 1.006569 5 C s 113 -0.953485 4 C dxz 525 -0.868362 21 H s 54 0.779299 2 N dxy 99 -0.745454 4 C py 131 0.723174 5 C px Vector 443 Occ=0.000000D+00 E= 5.037925D+00 MO Center= -1.3D+00, 1.7D+00, -1.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 438 1.480464 16 N dyz 444 -1.368618 16 N dyz 194 1.294901 8 C s 128 1.132954 5 C py 210 0.774925 8 C dxz 43 -0.769620 2 N s 132 -0.767495 5 C py 441 0.759318 16 N dxy 208 -0.717807 8 C dxx 505 0.711174 19 H s Vector 444 Occ=0.000000D+00 E= 5.127022D+00 MO Center= 3.7D-01, -8.0D-01, 1.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.681087 4 C dxy 296 2.524051 11 C dxy 281 -2.413286 11 C s 39 2.193207 2 N s 430 2.146822 16 N s 126 -2.129140 5 C s 343 1.672305 13 O s 535 1.529177 22 H s 122 1.414100 5 C s 287 1.375065 11 C py Vector 445 Occ=0.000000D+00 E= 5.135108D+00 MO Center= -5.8D-01, 1.5D+00, 3.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.823915 5 C s 281 1.801842 11 C s 296 -1.650386 11 C dxy 112 -1.630182 4 C dxy 39 -1.407077 2 N s 454 -1.185709 17 O pz 14 1.111654 1 O s 287 -1.039717 11 C py 535 -0.955690 22 H s 450 0.944118 17 O pz Vector 446 Occ=0.000000D+00 E= 5.142058D+00 MO Center= 1.2D+00, -1.0D+00, 6.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.423172 5 C s 133 1.007661 5 C pz 194 0.911375 8 C s 367 -0.842425 14 O pz 372 0.834930 14 O s 426 -0.760536 16 N s 316 0.755749 12 N py 9 0.743319 1 O pz 228 -0.743534 9 C px 363 0.690977 14 O pz Vector 447 Occ=0.000000D+00 E= 5.148460D+00 MO Center= 1.1D+00, -9.1D-01, 4.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 1.264654 17 O s 126 1.180967 5 C s 426 -1.112428 16 N s 257 1.100720 10 C px 39 1.051713 2 N s 267 -1.052228 10 C dxy 250 0.994940 10 C py 97 -0.989151 4 C s 430 -0.940296 16 N s 338 0.886845 13 O pz Vector 448 Occ=0.000000D+00 E= 5.155231D+00 MO Center= 2.0D+00, -8.6D-01, 7.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.584438 9 C s 426 -1.244384 16 N s 39 1.237362 2 N s 43 1.116309 2 N s 367 1.071978 14 O pz 250 1.023424 10 C py 267 -1.004723 10 C dxy 194 0.974926 8 C s 238 0.962599 9 C dxy 459 0.893542 17 O s Vector 449 Occ=0.000000D+00 E= 5.160601D+00 MO Center= -1.1D+00, -5.4D-01, -5.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.263607 1 O s 44 -1.266338 2 N px 128 -1.079903 5 C py 72 -1.052789 3 O s 103 -1.031359 4 C py 43 -1.012879 2 N s 67 -0.948363 3 O pz 431 0.935675 16 N px 314 -0.916316 12 N s 104 -0.828756 4 C pz Vector 450 Occ=0.000000D+00 E= 5.164711D+00 MO Center= 4.1D-01, 3.0D-01, 2.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.686286 2 N s 296 2.482979 11 C dxy 112 2.184858 4 C dxy 314 1.673109 12 N s 128 -1.653811 5 C py 97 -1.596656 4 C s 343 -1.383438 13 O s 250 1.375851 10 C py 169 1.362304 7 C s 98 1.303134 4 C px Vector 451 Occ=0.000000D+00 E= 5.174829D+00 MO Center= -2.0D+00, 3.0D-01, -7.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.047737 7 C s 483 0.933990 18 O pz 147 0.907788 6 H s 223 0.889599 9 C s 316 -0.789962 12 N py 343 0.741363 13 O s 479 -0.742478 18 O pz 127 0.722013 5 C px 123 0.660787 5 C px 515 -0.663285 20 H s Vector 452 Occ=0.000000D+00 E= 5.179528D+00 MO Center= 7.5D-01, 7.8D-01, 4.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -2.898422 16 N s 223 2.764138 9 C s 126 2.385539 5 C s 238 2.335754 9 C dxy 252 -2.246457 10 C s 195 -2.016598 8 C px 169 -1.786457 7 C s 267 -1.732431 10 C dxy 250 1.712823 10 C py 224 -1.661405 9 C px Vector 453 Occ=0.000000D+00 E= 5.188808D+00 MO Center= -7.7D-01, -1.6D-01, -3.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 -1.962354 11 C dxy 238 1.893773 9 C dxy 169 -1.822011 7 C s 130 1.695142 5 C s 223 1.681570 9 C s 209 1.519773 8 C dxy 343 1.493437 13 O s 269 1.422958 10 C dyy 165 1.398277 7 C s 316 -1.383833 12 N py Vector 454 Occ=0.000000D+00 E= 5.204133D+00 MO Center= -6.6D-01, -8.1D-01, -3.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.873341 5 C s 72 2.885388 3 O s 43 -2.329794 2 N s 44 2.335868 2 N px 122 -1.616931 5 C s 343 1.433709 13 O s 102 -1.418125 4 C px 431 1.410887 16 N px 228 1.367325 9 C px 194 -1.341885 8 C s Vector 455 Occ=0.000000D+00 E= 5.215704D+00 MO Center= -7.9D-01, 9.0D-01, -6.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.716066 16 N s 169 3.118380 7 C s 126 -2.651886 5 C s 488 -2.566018 18 O s 199 2.462548 8 C px 130 -2.125893 5 C s 343 2.057696 13 O s 287 -1.935576 11 C py 257 1.860123 10 C px 316 -1.858230 12 N py Vector 456 Occ=0.000000D+00 E= 5.228038D+00 MO Center= -4.3D-01, -9.3D-01, -1.1D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.468495 2 N s 169 3.320436 7 C s 102 2.278142 4 C px 130 -1.948726 5 C s 39 -1.786755 2 N s 343 1.763476 13 O s 133 1.640672 5 C pz 316 -1.618515 12 N py 72 -1.572668 3 O s 535 1.571223 22 H s Vector 457 Occ=0.000000D+00 E= 5.233387D+00 MO Center= 1.2D-02, -5.4D-01, -2.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.530335 3 O s 44 3.272343 2 N px 132 -3.112482 5 C py 14 -3.081529 1 O s 343 -2.883952 13 O s 286 2.508861 11 C px 488 -2.504419 18 O s 316 2.400990 12 N py 45 -2.096491 2 N py 102 -1.922421 4 C px Vector 458 Occ=0.000000D+00 E= 5.258736D+00 MO Center= 1.3D+00, -5.0D-01, 6.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -4.104064 14 O s 430 -3.831081 16 N s 14 3.744972 1 O s 316 -3.396777 12 N py 314 3.310148 12 N s 43 -2.951779 2 N s 459 2.827919 17 O s 286 -2.762060 11 C px 44 -2.488890 2 N px 200 2.220746 8 C py Vector 459 Occ=0.000000D+00 E= 5.271885D+00 MO Center= 2.4D-01, 1.1D+00, 1.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.425817 8 C s 430 -3.073083 16 N s 314 -2.827246 12 N s 459 2.820427 17 O s 126 -2.461921 5 C s 224 2.281352 9 C px 372 2.189534 14 O s 43 2.075607 2 N s 195 1.726836 8 C px 254 -1.534671 10 C py Vector 460 Occ=0.000000D+00 E= 5.280737D+00 MO Center= -1.7D+00, 1.5D+00, -6.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 4.618963 18 O s 430 -3.539770 16 N s 431 3.557247 16 N px 132 2.501892 5 C py 459 -2.182421 17 O s 43 2.020275 2 N s 199 -1.906862 8 C px 72 -1.892852 3 O s 228 1.878584 9 C px 433 1.646633 16 N pz Vector 461 Occ=0.000000D+00 E= 5.293357D+00 MO Center= -1.3D+00, -1.3D+00, -8.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.301870 2 N s 72 -3.693587 3 O s 126 3.400098 5 C s 223 -2.441142 9 C s 44 -2.397150 2 N px 102 2.200814 4 C px 296 1.872003 11 C dxy 114 1.720734 4 C dyy 535 1.696357 22 H s 426 1.678190 16 N s Vector 462 Occ=0.000000D+00 E= 5.375256D+00 MO Center= 4.1D-01, -6.9D-01, 1.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.098188 5 C s 310 -5.882791 12 N s 39 -5.500367 2 N s 281 4.040428 11 C s 426 -3.608571 16 N s 223 3.516938 9 C s 122 -3.178594 5 C s 269 2.832706 10 C dyy 277 -2.644267 11 C s 248 2.257481 10 C s Vector 463 Occ=0.000000D+00 E= 5.517634D+00 MO Center= -7.0D-01, -5.1D-01, -1.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.723297 2 N s 426 -8.012708 16 N s 223 5.781661 9 C s 310 -4.020920 12 N s 225 -3.910344 9 C py 196 3.808179 8 C py 99 3.661295 4 C py 254 -2.774156 10 C py 253 2.501542 10 C px 43 -2.446948 2 N s Vector 464 Occ=0.000000D+00 E= 5.534438D+00 MO Center= 5.0D-01, 6.1D-01, 3.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 8.623864 12 N s 426 -8.245248 16 N s 253 -4.382541 10 C px 281 -3.819271 11 C s 194 3.630215 8 C s 39 -3.176088 2 N s 224 2.603842 9 C px 196 2.518658 8 C py 97 2.410962 4 C s 248 -2.375190 10 C s Vector 465 Occ=0.000000D+00 E= 5.586498D+00 MO Center= 4.2D-01, -3.5D-01, 2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.084896 7 C s 252 2.555475 10 C s 253 -2.427254 10 C px 126 -2.346032 5 C s 281 -2.115282 11 C s 97 2.026370 4 C s 54 1.946700 2 N dxy 225 1.912181 9 C py 196 -1.895512 8 C py 194 1.867196 8 C s Vector 466 Occ=0.000000D+00 E= 5.596760D+00 MO Center= 4.0D-01, -6.0D-02, 2.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 2.449998 10 C dxy 325 2.460020 12 N dxy 223 -2.063025 9 C s 112 -1.720864 4 C dxy 310 1.668352 12 N s 253 -1.500404 10 C px 128 1.445868 5 C py 54 -1.211325 2 N dxy 252 1.216317 10 C s 440 1.106652 16 N dxx Vector 467 Occ=0.000000D+00 E= 5.651608D+00 MO Center= -1.4D+00, 9.5D-01, -1.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 2.820962 16 N dxy 430 -2.541019 16 N s 196 2.468503 8 C py 281 -2.385872 11 C s 428 2.346320 16 N py 195 -2.282115 8 C px 54 1.987196 2 N dxy 209 -1.990882 8 C dxy 223 1.876278 9 C s 99 1.772164 4 C py Vector 468 Occ=0.000000D+00 E= 5.665635D+00 MO Center= 9.2D-01, -1.3D+00, 3.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.636681 10 C px 223 2.549251 9 C s 311 2.051689 12 N px 112 -2.027094 4 C dxy 252 -1.821444 10 C s 41 1.635807 2 N py 54 1.629031 2 N dxy 99 1.611792 4 C py 249 1.437065 10 C px 324 -1.425954 12 N dxx Vector 469 Occ=0.000000D+00 E= 5.779673D+00 MO Center= -9.4D-02, 1.3D+00, 2.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.323629 5 C s 267 3.786440 10 C dxy 209 3.208100 8 C dxy 325 2.944647 12 N dxy 225 -2.868163 9 C py 97 -2.767843 4 C s 238 2.754570 9 C dxy 122 -2.461196 5 C s 196 2.294261 8 C py 212 2.215789 8 C dyz Vector 470 Occ=0.000000D+00 E= 5.799432D+00 MO Center= 2.9D-02, -1.5D+00, 3.2D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.822768 5 C s 112 -4.451587 4 C dxy 296 -3.701806 11 C dxy 267 -3.651414 10 C dxy 325 -2.824282 12 N dxy 194 -2.770303 8 C s 122 -2.555905 5 C s 277 2.330238 11 C s 115 -2.070983 4 C dyz 281 -2.047684 11 C s Vector 471 Occ=0.000000D+00 E= 5.988652D+00 MO Center= 8.4D-01, 2.2D+00, 7.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 4.159517 9 C py 252 4.107259 10 C s 196 -3.507576 8 C py 426 2.582242 16 N s 223 -2.377082 9 C s 401 -2.306387 15 O s 126 -2.268979 5 C s 253 -2.098666 10 C px 546 2.096765 23 H s 254 1.980871 10 C py Vector 472 Occ=0.000000D+00 E= 6.238350D+00 MO Center= -1.7D-01, 2.2D+00, 4.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.415369 8 C s 223 -1.907093 9 C s 252 1.866390 10 C s 224 1.852180 9 C px 238 -1.790897 9 C dxy 426 1.662019 16 N s 195 1.522058 8 C px 196 -1.424418 8 C py 221 -1.378102 9 C py 395 -1.356622 15 O py Vector 473 Occ=0.000000D+00 E= 6.338469D+00 MO Center= -3.0D-01, 1.9D+00, 3.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 2.794310 8 C dxy 238 2.287927 9 C dxy 252 -2.223976 10 C s 430 -1.889025 16 N s 281 1.591001 11 C s 441 -1.572625 16 N dxy 210 1.520404 8 C dxz 223 1.512216 9 C s 424 -1.406180 16 N py 237 -1.343879 9 C dxx Vector 474 Occ=0.000000D+00 E= 6.374179D+00 MO Center= -1.5D-01, -1.6D+00, -1.2D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 2.250506 9 C dxy 269 2.192694 10 C dyy 112 -2.099913 4 C dxy 223 2.082308 9 C s 194 -2.050618 8 C s 39 2.002374 2 N s 126 1.937897 5 C s 277 -1.733319 11 C s 122 -1.655819 5 C s 209 1.597387 8 C dxy Vector 475 Occ=0.000000D+00 E= 6.394589D+00 MO Center= 1.8D+00, -9.7D-01, 6.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 269 2.243926 10 C dyy 327 -1.949453 12 N dyy 126 1.939452 5 C s 97 -1.527962 4 C s 310 1.416871 12 N s 307 -1.381649 12 N px 314 -1.382165 12 N s 43 1.331713 2 N s 238 1.273622 9 C dxy 366 1.248266 14 O py Vector 476 Occ=0.000000D+00 E= 6.478735D+00 MO Center= -1.8D+00, 1.9D+00, -1.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.856708 16 N px 481 1.746662 18 O px 488 1.435192 18 O s 440 -1.377569 16 N dxx 498 1.337589 18 O dxx 459 -1.146177 17 O s 223 1.022013 9 C s 500 0.965724 18 O dxz 196 -0.958797 8 C py 477 -0.928553 18 O px Vector 477 Occ=0.000000D+00 E= 6.507800D+00 MO Center= -6.0D-02, -1.6D+00, 1.2D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.503268 2 N px 98 -1.408818 4 C px 308 1.236525 12 N py 325 1.165057 12 N dxy 126 -1.125576 5 C s 14 -1.098466 1 O s 40 1.086812 2 N px 254 -1.067045 10 C py 282 -1.041783 11 C px 8 -1.026618 1 O py Vector 478 Occ=0.000000D+00 E= 6.522632D+00 MO Center= 1.7D+00, -1.0D+00, 5.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 1.970978 12 N py 325 1.925273 12 N dxy 254 -1.757826 10 C py 281 -1.736248 11 C s 126 1.407205 5 C s 312 1.235599 12 N py 337 1.216832 13 O py 267 1.148237 10 C dxy 343 -1.137263 13 O s 98 1.122399 4 C px Vector 479 Occ=0.000000D+00 E= 6.858421D+00 MO Center= -7.1D-01, -3.5D+00, -1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.185754 1 O dxz 22 0.829141 1 O dyz 223 0.636941 9 C s 26 -0.578575 1 O dxz 18 -0.547988 1 O dxx 80 -0.517662 3 O dyz 126 0.498457 5 C s 23 0.495103 1 O dzz 97 -0.448876 4 C s 169 -0.446422 7 C s Vector 480 Occ=0.000000D+00 E= 6.864477D+00 MO Center= 3.2D+00, -7.9D-01, 1.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 1.160904 14 O dxz 380 0.937068 14 O dyz 310 0.778011 12 N s 351 0.698954 13 O dyz 314 0.634405 12 N s 384 -0.574648 14 O dxz 97 0.496422 4 C s 349 -0.461727 13 O dxz 386 -0.453775 14 O dyz 376 -0.451315 14 O dxx Vector 481 Occ=0.000000D+00 E= 6.873594D+00 MO Center= -5.9D-01, 2.9D+00, 4.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.191337 17 O dxz 169 -0.712672 7 C s 407 0.690845 15 O dxz 126 0.667293 5 C s 471 -0.595213 17 O dxz 467 -0.580908 17 O dyz 409 -0.512269 15 O dyz 281 0.477203 11 C s 463 -0.445231 17 O dxx 133 -0.396391 5 C pz Vector 482 Occ=0.000000D+00 E= 6.893475D+00 MO Center= -9.0D-01, -1.5D+00, -3.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.291868 3 O dyz 194 -0.804139 8 C s 128 0.691852 5 C py 86 -0.665446 3 O dyz 349 -0.626862 13 O dxz 22 0.527194 1 O dyz 77 -0.492465 3 O dxy 98 -0.489155 4 C px 546 0.475155 23 H s 254 -0.466694 10 C py Vector 483 Occ=0.000000D+00 E= 6.896992D+00 MO Center= 2.0D+00, -2.7D-01, 6.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.817560 11 C s 349 1.182385 13 O dxz 169 0.824467 7 C s 546 -0.811645 23 H s 80 0.791225 3 O dyz 253 0.687593 10 C px 351 -0.673929 13 O dyz 378 0.644227 14 O dxz 252 -0.636416 10 C s 401 0.639366 15 O s Vector 484 Occ=0.000000D+00 E= 6.902334D+00 MO Center= -2.2D+00, 1.7D+00, -3.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.319532 7 C s 496 -1.221680 18 O dyz 223 1.067528 9 C s 252 -0.942135 10 C s 97 -0.771727 4 C s 130 -0.762104 5 C s 148 0.701313 6 H s 131 0.675893 5 C px 502 0.630358 18 O dyz 281 0.619195 11 C s Vector 485 Occ=0.000000D+00 E= 6.963732D+00 MO Center= 2.0D+00, -6.5D-01, 6.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -2.146495 12 N s 126 2.080665 5 C s 43 -1.576916 2 N s 252 1.467316 10 C s 257 0.976402 10 C px 535 0.910578 22 H s 169 -0.858802 7 C s 296 0.840531 11 C dxy 165 -0.784232 7 C s 194 0.693826 8 C s Vector 486 Occ=0.000000D+00 E= 6.971435D+00 MO Center= 6.0D-01, -2.4D+00, 2.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.225981 2 N s 281 2.224111 11 C s 253 1.655120 10 C px 194 -1.257878 8 C s 314 -1.175148 12 N s 97 -1.164950 4 C s 252 -1.100175 10 C s 310 -1.024472 12 N s 254 0.993181 10 C py 283 0.899806 11 C py Vector 487 Occ=0.000000D+00 E= 7.000012D+00 MO Center= 2.3D+00, -7.2D-01, 8.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.817210 11 C s 223 -2.315520 9 C s 97 -1.568156 4 C s 128 1.536752 5 C py 254 1.495950 10 C py 312 -1.495366 12 N py 43 1.289330 2 N s 98 -1.232129 4 C px 339 1.048826 13 O s 195 1.043259 8 C px Vector 488 Occ=0.000000D+00 E= 7.024682D+00 MO Center= -2.0D+00, 1.8D+00, -2.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -2.388105 9 C s 165 2.350977 7 C s 430 2.200879 16 N s 169 1.775605 7 C s 195 1.748146 8 C px 98 1.492864 4 C px 99 -1.340828 4 C py 129 1.333896 5 C pz 199 1.180634 8 C px 426 1.124845 16 N s Vector 489 Occ=0.000000D+00 E= 7.036619D+00 MO Center= -1.1D+00, -1.4D+00, -3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.972807 11 C s 98 -1.980199 4 C px 254 1.793737 10 C py 196 -1.712627 8 C py 165 -1.688293 7 C s 169 -1.467622 7 C s 194 1.431057 8 C s 129 -1.286850 5 C pz 128 -1.134743 5 C py 41 -1.120804 2 N py Vector 490 Occ=0.000000D+00 E= 7.041968D+00 MO Center= -1.7D+00, 1.8D+00, -1.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 2.383365 5 C py 223 2.026562 9 C s 169 -1.554017 7 C s 99 1.493359 4 C py 194 -1.489380 8 C s 196 1.440360 8 C py 430 -1.400742 16 N s 225 -1.392452 9 C py 254 -1.266722 10 C py 496 1.061495 18 O dyz Vector 491 Occ=0.000000D+00 E= 7.052320D+00 MO Center= -1.1D+00, -2.7D+00, -4.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.627066 5 C py 196 1.177841 8 C py 281 -1.126320 11 C s 22 -0.981082 1 O dyz 254 -0.946843 10 C py 97 0.886565 4 C s 194 -0.888953 8 C s 225 -0.756720 9 C py 169 0.703278 7 C s 81 0.662879 3 O dzz Vector 492 Occ=0.000000D+00 E= 7.055808D+00 MO Center= 2.7D+00, -6.2D-01, 9.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 380 1.015013 14 O dyz 349 0.820015 13 O dxz 351 0.796892 13 O dyz 386 -0.734485 14 O dyz 328 -0.711896 12 N dyz 378 -0.710288 14 O dxz 281 0.577711 11 C s 357 -0.579399 13 O dyz 355 -0.569741 13 O dxz 546 -0.517439 23 H s Vector 493 Occ=0.000000D+00 E= 7.074611D+00 MO Center= -1.3D+00, 2.4D+00, 1.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 -0.911215 18 O dxz 467 0.898794 17 O dyz 169 0.668344 7 C s 409 -0.607530 15 O dyz 500 0.598462 18 O dxz 473 -0.591877 17 O dyz 165 0.505206 7 C s 429 -0.493901 16 N pz 197 0.486314 8 C pz 497 -0.462682 18 O dzz Vector 494 Occ=0.000000D+00 E= 7.086367D+00 MO Center= -8.9D-01, -2.5D+00, -2.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -1.020086 7 C s 78 0.977739 3 O dxz 22 0.833425 1 O dyz 281 0.793512 11 C s 223 -0.763418 9 C s 84 -0.655563 3 O dxz 165 -0.656767 7 C s 20 -0.651376 1 O dxz 133 -0.610807 5 C pz 42 0.564115 2 N pz Vector 495 Occ=0.000000D+00 E= 7.100501D+00 MO Center= 1.9D+00, 1.2D+00, 9.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.670829 11 C s 254 1.960640 10 C py 223 -1.511598 9 C s 283 0.967742 11 C py 409 -0.961082 15 O dyz 97 -0.914919 4 C s 351 0.825513 13 O dyz 224 -0.782517 9 C px 312 -0.768345 12 N py 380 -0.755945 14 O dyz Vector 496 Occ=0.000000D+00 E= 7.100606D+00 MO Center= 1.6D+00, 5.8D-01, 7.7D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 1.247472 10 C py 223 -1.043905 9 C s 126 0.998792 5 C s 169 0.889114 7 C s 351 0.850227 13 O dyz 380 -0.820994 14 O dyz 225 0.628864 9 C py 430 0.616879 16 N s 224 -0.588904 9 C px 409 0.588011 15 O dyz Vector 497 Occ=0.000000D+00 E= 7.111390D+00 MO Center= -2.3D-01, 2.4D+00, 4.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 1.012406 15 O dxz 465 -0.744892 17 O dxz 413 -0.696833 15 O dxz 409 -0.662458 15 O dyz 494 0.657807 18 O dxz 223 0.552526 9 C s 500 -0.505510 18 O dxz 471 0.473409 17 O dxz 415 0.449369 15 O dyz 442 -0.420410 16 N dxz Vector 498 Occ=0.000000D+00 E= 7.178453D+00 MO Center= 1.3D+00, -1.4D+00, 4.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.059979 5 C py 312 0.840775 12 N py 77 -0.810254 3 O dxy 254 -0.788073 10 C py 195 0.663606 8 C px 165 0.643680 7 C s 224 0.640494 9 C px 252 0.628264 10 C s 350 -0.574398 13 O dyy 98 -0.570041 4 C px Vector 499 Occ=0.000000D+00 E= 7.188403D+00 MO Center= 5.5D-01, -1.8D+00, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.862562 11 C s 97 -1.610255 4 C s 283 1.157694 11 C py 126 1.123955 5 C s 252 -1.011591 10 C s 196 -0.997879 8 C py 99 -0.989078 4 C py 77 0.978654 3 O dxy 296 -0.934120 11 C dxy 128 -0.883675 5 C py Vector 500 Occ=0.000000D+00 E= 7.204134D+00 MO Center= -1.6D+00, 2.5D+00, 6.4D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.743763 8 C s 493 1.296178 18 O dxy 128 -1.173304 5 C py 464 -1.093516 17 O dxy 281 -0.975857 11 C s 499 -0.962022 18 O dxy 470 0.843629 17 O dxy 224 0.820892 9 C px 455 -0.770430 17 O s 98 0.713310 4 C px Vector 501 Occ=0.000000D+00 E= 7.267606D+00 MO Center= -8.2D-01, 2.7D+00, 3.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.320245 16 N s 455 -2.024253 17 O s 238 1.161255 9 C dxy 195 1.137607 8 C px 223 -0.921888 9 C s 126 0.900364 5 C s 43 0.842235 2 N s 314 0.824958 12 N s 209 0.805118 8 C dxy 474 0.808509 17 O dzz Vector 502 Occ=0.000000D+00 E= 7.315393D+00 MO Center= 7.4D-01, -7.6D-01, 3.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.338308 2 N s 310 1.880325 12 N s 169 1.610055 7 C s 43 1.584773 2 N s 99 1.509990 4 C py 311 -1.513609 12 N px 41 1.492725 2 N py 430 1.394920 16 N s 281 -1.384399 11 C s 253 -1.263998 10 C px Vector 503 Occ=0.000000D+00 E= 7.351147D+00 MO Center= 3.1D-01, -1.6D+00, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.468242 2 N s 310 -3.511239 12 N s 223 2.971551 9 C s 97 -2.934307 4 C s 99 2.867609 4 C py 253 2.416484 10 C px 41 1.981349 2 N py 43 1.906055 2 N s 282 -1.795386 11 C px 252 1.729411 10 C s Vector 504 Occ=0.000000D+00 E= 7.356578D+00 MO Center= -2.9D-01, 2.0D+00, 3.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -3.545191 16 N s 426 -3.475910 16 N s 310 3.367288 12 N s 194 3.051245 8 C s 281 -2.661499 11 C s 253 -2.519462 10 C px 397 -2.296479 15 O s 428 2.143345 16 N py 195 -1.805767 8 C px 196 1.720437 8 C py Vector 505 Occ=0.000000D+00 E= 7.485767D+00 MO Center= 5.4D-01, 1.9D+00, 6.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.066024 15 O s 426 -4.761518 16 N s 225 -4.665271 9 C py 252 -4.458496 10 C s 196 3.580673 8 C py 398 -2.469239 15 O px 219 -2.415571 9 C s 223 2.333135 9 C s 240 -2.293005 9 C dyy 126 2.237477 5 C s Vector 506 Occ=0.000000D+00 E= 7.513333D+00 MO Center= 5.6D-01, 1.5D+00, 5.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 4.975094 15 O s 223 3.954688 9 C s 225 -3.907484 9 C py 126 3.636702 5 C s 281 3.335855 11 C s 253 3.172258 10 C px 194 -2.957905 8 C s 252 -2.842886 10 C s 196 2.780148 8 C py 219 -2.151661 9 C s Vector 507 Occ=0.000000D+00 E= 7.521479D+00 MO Center= -7.7D-01, -2.0D+00, -2.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.318245 2 N s 68 3.060430 3 O s 10 2.214451 1 O s 281 -2.218290 11 C s 368 2.042432 14 O s 484 -1.589927 18 O s 312 1.569118 12 N py 69 1.495942 3 O px 41 1.447317 2 N py 430 -1.385555 16 N s Vector 508 Occ=0.000000D+00 E= 7.528660D+00 MO Center= 1.4D+00, -4.6D-01, 5.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 3.352320 14 O s 314 2.289029 12 N s 484 -1.837057 18 O s 10 -1.727212 1 O s 430 -1.677721 16 N s 370 1.593105 14 O py 311 -1.541784 12 N px 43 -1.513710 2 N s 253 -1.468758 10 C px 254 -1.359159 10 C py Vector 509 Occ=0.000000D+00 E= 7.547593D+00 MO Center= 1.1D+00, 3.9D-01, 6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 3.631610 13 O s 312 -3.314468 12 N py 254 3.241642 10 C py 455 -2.964061 17 O s 10 2.783317 1 O s 368 -2.727184 14 O s 225 2.072404 9 C py 196 -1.888412 8 C py 223 -1.777107 9 C s 98 1.560970 4 C px Vector 510 Occ=0.000000D+00 E= 7.572105D+00 MO Center= 7.3D-02, -8.7D-01, 1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.059488 9 C s 281 -4.798319 11 C s 68 -3.872862 3 O s 10 3.381382 1 O s 98 3.344534 4 C px 312 3.328555 12 N py 339 -3.263262 13 O s 40 -3.087858 2 N px 254 -2.763205 10 C py 368 2.734268 14 O s Vector 511 Occ=0.000000D+00 E= 7.582651D+00 MO Center= -1.4D+00, 6.1D-01, -8.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.288476 5 C s 223 -4.806679 9 C s 484 -4.290324 18 O s 455 4.243707 17 O s 195 3.918593 8 C px 427 -3.736362 16 N px 98 3.624999 4 C px 281 -3.489670 11 C s 10 3.415878 1 O s 68 -3.032053 3 O s Vector 512 Occ=0.000000D+00 E= 7.666704D+00 MO Center= -2.2D-02, 2.6D+00, 5.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -2.907978 16 N s 484 -2.829832 18 O s 194 2.794770 8 C s 427 -2.290466 16 N px 126 2.125589 5 C s 196 1.856330 8 C py 238 1.856650 9 C dxy 223 -1.753418 9 C s 455 1.702373 17 O s 209 1.548594 8 C dxy Vector 513 Occ=0.000000D+00 E= 7.693181D+00 MO Center= 9.9D-01, 2.3D+00, 8.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.253129 9 C px 195 2.706403 8 C px 399 2.411150 15 O py 412 -2.372985 15 O dxy 401 -2.351936 15 O s 545 -2.231464 23 H s 194 1.953401 8 C s 551 -1.809247 23 H px 406 1.782429 15 O dxy 254 -1.755092 10 C py Vector 514 Occ=0.000000D+00 E= 8.770279D+00 MO Center= 6.8D-01, -4.8D-01, 2.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.444031 11 C s 252 3.618900 10 C s 97 3.441307 4 C s 248 3.456593 10 C s 219 2.918535 9 C s 314 -2.697267 12 N s 281 2.370895 11 C s 93 2.302828 4 C s 223 2.229228 9 C s 169 2.119544 7 C s Vector 515 Occ=0.000000D+00 E= 8.810575D+00 MO Center= 1.7D-01, 2.8D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.225825 9 C s 194 4.060555 8 C s 223 3.414707 9 C s 97 -3.067667 4 C s 190 2.926563 8 C s 277 -2.740856 11 C s 93 -2.590039 4 C s 430 -2.317075 16 N s 43 2.255313 2 N s 236 -2.105529 9 C dzz Vector 516 Occ=0.000000D+00 E= 8.939152D+00 MO Center= -2.0D-01, 1.5D-02, -5.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.482870 10 C s 165 5.244425 7 C s 194 -3.711188 8 C s 190 -3.147744 8 C s 248 3.142501 10 C s 97 -3.108033 4 C s 126 -2.928018 5 C s 169 2.884001 7 C s 161 2.788282 7 C s 430 2.695870 16 N s Vector 517 Occ=0.000000D+00 E= 8.972370D+00 MO Center= -7.1D-01, -7.4D-02, -1.3D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.839366 7 C s 126 -5.715357 5 C s 169 5.572271 7 C s 161 3.929614 7 C s 252 -3.702245 10 C s 130 -2.454971 5 C s 97 2.360536 4 C s 173 -2.319242 7 C dxx 176 -2.316880 7 C dyy 179 -2.317954 7 C dxx Vector 518 Occ=0.000000D+00 E= 9.012120D+00 MO Center= -1.2D+00, -6.6D-02, -1.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.629196 5 C s 122 4.219030 5 C s 169 4.216971 7 C s 161 3.441894 7 C s 140 -2.993723 5 C dxx 143 -2.942531 5 C dyy 145 -2.853742 5 C dzz 139 -2.745668 5 C dzz 134 -2.699543 5 C dxx 137 -2.688693 5 C dyy Vector 519 Occ=0.000000D+00 E= 9.038143D+00 MO Center= -4.3D-02, 2.1D-01, 7.5D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.436668 8 C s 223 -7.039942 9 C s 97 -4.503219 4 C s 281 3.586127 11 C s 190 2.925200 8 C s 252 2.666630 10 C s 93 -2.645347 4 C s 219 -2.621438 9 C s 126 -2.373935 5 C s 277 2.174970 11 C s Vector 520 Occ=0.000000D+00 E= 9.137535D+00 MO Center= 3.5D-01, -5.9D-01, 1.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.941813 11 C s 97 7.368764 4 C s 252 6.891779 10 C s 223 -5.404078 9 C s 126 -5.033897 5 C s 194 4.578428 8 C s 277 -3.093148 11 C s 93 2.428703 4 C s 248 2.254303 10 C s 300 1.857816 11 C dzz Vector 521 Occ=0.000000D+00 E= 1.283881D+01 MO Center= 6.7D-01, -1.2D+00, 2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.289239 2 N s 310 -5.245901 12 N s 35 4.706339 2 N s 306 -4.615806 12 N s 52 -2.260051 2 N dzz 47 -2.248110 2 N dxx 50 -2.257819 2 N dyy 318 2.220761 12 N dxx 323 2.223226 12 N dzz 321 2.200126 12 N dyy Vector 522 Occ=0.000000D+00 E= 1.285185D+01 MO Center= 7.6D-01, -5.5D-01, 3.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.513830 12 N s 306 4.753475 12 N s 39 4.428595 2 N s 35 3.833779 2 N s 426 -3.179844 16 N s 422 -2.737621 16 N s 318 -2.301035 12 N dxx 323 -2.304055 12 N dzz 321 -2.283236 12 N dyy 327 -1.954802 12 N dyy Vector 523 Occ=0.000000D+00 E= 1.287990D+01 MO Center= -1.3D+00, 1.2D+00, -9.0D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.440198 16 N s 422 5.821608 16 N s 39 3.708886 2 N s 434 -2.862888 16 N dxx 437 -2.870889 16 N dyy 439 -2.874568 16 N dzz 35 2.817368 2 N s 440 -2.497018 16 N dxx 445 -2.507107 16 N dzz 443 -2.464484 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.792773D+01 MO Center= 8.7D-01, -8.7D-01, 3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -5.054417 12 N s 43 4.937482 2 N s 364 -3.477373 14 O s 64 3.392942 3 O s 339 -3.376124 13 O s 335 -3.358939 13 O s 6 3.318431 1 O s 10 3.286954 1 O s 368 -3.288722 14 O s 343 3.261620 13 O s Vector 525 Occ=0.000000D+00 E= 1.795309D+01 MO Center= -6.7D-01, 2.2D+00, 3.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.288182 16 N s 451 5.004968 17 O s 455 4.933110 17 O s 459 -4.319327 17 O s 480 3.981508 18 O s 484 3.828404 18 O s 314 -3.536214 12 N s 488 -3.547511 18 O s 223 -2.674675 9 C s 397 -2.645595 15 O s Vector 526 Occ=0.000000D+00 E= 1.796410D+01 MO Center= 5.8D-01, -1.8D+00, 1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.978076 2 N s 314 5.702410 12 N s 64 4.048278 3 O s 68 3.988781 3 O s 6 3.933025 1 O s 10 3.925870 1 O s 14 -3.816962 1 O s 335 3.590936 13 O s 339 3.574177 13 O s 72 -3.429257 3 O s Vector 527 Occ=0.000000D+00 E= 1.803004D+01 MO Center= 1.2D-01, 2.0D+00, 5.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.500363 15 O s 393 5.728288 15 O s 430 5.306270 16 N s 488 -4.612150 18 O s 484 4.316399 18 O s 480 4.027387 18 O s 223 3.707379 9 C s 314 2.970041 12 N s 252 -2.665753 10 C s 405 -2.605181 15 O dxx Vector 528 Occ=0.000000D+00 E= 1.814348D+01 MO Center= 1.1D+00, -1.5D+00, 3.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.793537 1 O s 343 -5.545345 13 O s 372 5.424167 14 O s 72 -4.965936 3 O s 316 4.457015 12 N py 10 -4.387331 1 O s 339 4.294594 13 O s 368 -4.297914 14 O s 68 3.942834 3 O s 335 3.784987 13 O s Vector 529 Occ=0.000000D+00 E= 1.815437D+01 MO Center= 5.1D-01, -1.3D+00, 2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -5.839683 3 O s 14 5.622470 1 O s 343 5.455798 13 O s 372 -5.347171 14 O s 316 -4.790074 12 N py 68 4.451997 3 O s 10 -4.310136 1 O s 44 -4.174573 2 N px 339 -4.055106 13 O s 368 3.986682 14 O s Vector 530 Occ=0.000000D+00 E= 1.818407D+01 MO Center= -1.3D+00, 2.3D+00, 1.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.032795 17 O s 488 -6.732649 18 O s 455 -6.197680 17 O s 484 5.356731 18 O s 451 -4.886739 17 O s 480 4.289727 18 O s 431 -4.246862 16 N px 432 -3.654288 16 N py 397 -2.777045 15 O s 433 -2.603124 16 N pz Vector 531 Occ=0.000000D+00 E= 3.554436D+01 MO Center= -1.1D+00, -7.4D-02, -2.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.677928 7 C s 169 5.723193 7 C s 161 5.270236 7 C s 157 -4.292752 7 C s 126 3.264562 5 C s 184 -2.950520 7 C dzz 182 -2.849195 7 C dyy 179 -2.765807 7 C dxx 133 2.732308 5 C pz 178 -2.653745 7 C dzz Vector 532 Occ=0.000000D+00 E= 3.569983D+01 MO Center= 3.7D-01, -3.5D-01, 1.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.456120 11 C s 194 4.108588 8 C s 97 4.036280 4 C s 126 3.834102 5 C s 252 3.841201 10 C s 169 3.337911 7 C s 219 3.023000 9 C s 273 -2.673514 11 C s 281 2.603051 11 C s 248 2.179020 10 C s Vector 533 Occ=0.000000D+00 E= 3.615474D+01 MO Center= 4.1D-01, -2.9D-02, 2.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.181458 9 C s 277 -3.983633 11 C s 281 -3.369760 11 C s 223 3.341318 9 C s 215 -2.890420 9 C s 273 2.755491 11 C s 194 2.732926 8 C s 97 -2.312586 4 C s 190 2.156372 8 C s 237 -2.106434 9 C dxx Vector 534 Occ=0.000000D+00 E= 3.625267D+01 MO Center= -1.3D-02, 3.1D-01, -8.3D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.960802 10 C s 194 -6.129530 8 C s 126 4.109353 5 C s 165 -3.830078 7 C s 281 -3.441146 11 C s 190 -3.228307 8 C s 248 3.110382 10 C s 314 -3.079704 12 N s 186 2.844962 8 C s 244 -2.756007 10 C s Vector 535 Occ=0.000000D+00 E= 3.634860D+01 MO Center= -1.4D-01, -4.1D-01, -5.5D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.139473 4 C s 223 5.285079 9 C s 194 -4.865725 8 C s 252 -3.955654 10 C s 93 3.740585 4 C s 89 -3.266642 4 C s 281 -3.279383 11 C s 43 -3.079113 2 N s 114 -2.843827 4 C dyy 116 -2.348937 4 C dzz Vector 536 Occ=0.000000D+00 E= 3.669045D+01 MO Center= -1.8D-01, -1.0D-01, -2.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.333503 5 C s 252 -5.108617 10 C s 122 4.380683 5 C s 223 4.092285 9 C s 281 3.848054 11 C s 248 -3.819316 10 C s 165 -3.470260 7 C s 118 -3.393961 5 C s 97 -3.330920 4 C s 194 -3.210967 8 C s Vector 537 Occ=0.000000D+00 E= 3.684578D+01 MO Center= -2.6D-01, -6.6D-02, -1.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.375504 5 C s 97 4.091520 4 C s 194 3.852644 8 C s 165 -3.379876 7 C s 223 -3.212289 9 C s 93 3.143304 4 C s 281 -3.059948 11 C s 190 3.002477 8 C s 219 -2.832538 9 C s 43 -2.601567 2 N s Vector 538 Occ=0.000000D+00 E= 5.106770D+01 MO Center= -2.3D-02, -1.4D+00, 2.0D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.661283 2 N s 310 -4.610503 12 N s 35 4.195451 2 N s 31 -3.506046 2 N s 306 -2.957015 12 N s 302 2.449995 12 N s 426 -2.453653 16 N s 58 -2.198560 2 N dzz 56 -2.166198 2 N dyy 53 -2.141994 2 N dxx Vector 539 Occ=0.000000D+00 E= 5.113128D+01 MO Center= 7.4D-01, 7.0D-01, 4.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.367919 12 N s 426 -5.797161 16 N s 306 3.874576 12 N s 422 -3.377766 16 N s 302 -3.254524 12 N s 418 2.911962 16 N s 39 2.082140 2 N s 329 -2.066167 12 N dzz 324 -2.041420 12 N dxx 327 -1.986390 12 N dyy Vector 540 Occ=0.000000D+00 E= 5.139878D+01 MO Center= -6.1D-01, 1.7D-01, 7.6D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.858650 16 N s 39 5.727850 2 N s 310 3.732040 12 N s 422 3.618643 16 N s 418 -3.156688 16 N s 35 2.996732 2 N s 31 -2.610206 2 N s 306 2.341162 12 N s 440 -2.099955 16 N dxx 445 -2.104705 16 N dzz Vector 541 Occ=0.000000D+00 E= 6.771659D+01 MO Center= 1.2D+00, -1.4D+00, 4.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.864453 12 N s 43 -6.114879 2 N s 368 4.018532 14 O s 343 -3.919813 13 O s 339 3.662381 13 O s 10 -3.585248 1 O s 372 -3.390401 14 O s 68 -3.343065 3 O s 72 3.332304 3 O s 14 3.175324 1 O s Vector 542 Occ=0.000000D+00 E= 6.784489D+01 MO Center= 4.5D-02, 6.2D-01, 2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.925121 12 N s 430 -5.859136 16 N s 43 4.456593 2 N s 455 -3.687825 17 O s 459 3.548508 17 O s 343 -3.171237 13 O s 339 3.109558 13 O s 484 -2.949031 18 O s 68 2.922052 3 O s 372 -2.884207 14 O s Vector 543 Occ=0.000000D+00 E= 6.789744D+01 MO Center= -5.6D-01, 3.0D-01, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.166014 16 N s 43 6.354653 2 N s 459 -3.959281 17 O s 455 3.918084 17 O s 314 3.826456 12 N s 14 -3.504327 1 O s 10 3.412424 1 O s 484 3.149959 18 O s 488 -3.053989 18 O s 68 2.727139 3 O s Vector 544 Occ=0.000000D+00 E= 6.823982D+01 MO Center= -2.8D-01, 2.1D+00, 3.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -6.633769 18 O s 397 6.402938 15 O s 484 5.334486 18 O s 430 4.629224 16 N s 223 4.366938 9 C s 393 3.705498 15 O s 389 -3.273394 15 O s 431 -3.198974 16 N px 480 3.156484 18 O s 252 -2.959146 10 C s Vector 545 Occ=0.000000D+00 E= 6.848401D+01 MO Center= 2.0D+00, -8.2D-01, 6.7D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 7.520410 13 O s 372 -7.382610 14 O s 316 -6.292706 12 N py 339 -5.262784 13 O s 368 5.271757 14 O s 14 -4.941267 1 O s 72 3.838029 3 O s 10 3.424510 1 O s 335 -3.066099 13 O s 364 3.018665 14 O s Vector 546 Occ=0.000000D+00 E= 6.855302D+01 MO Center= -2.8D-01, -2.2D+00, -8.5D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -8.030729 3 O s 14 7.897650 1 O s 44 -5.769266 2 N px 68 5.680135 3 O s 10 -5.479169 1 O s 343 4.835659 13 O s 372 -4.739877 14 O s 316 -4.393913 12 N py 339 -3.293753 13 O s 368 3.205682 14 O s Vector 547 Occ=0.000000D+00 E= 6.879303D+01 MO Center= -8.2D-01, 2.6D+00, 3.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.123435 17 O s 488 -6.644774 18 O s 455 -6.599268 17 O s 484 4.766785 18 O s 397 -4.684536 15 O s 431 -4.488139 16 N px 432 -4.215068 16 N py 451 -3.379054 17 O s 447 3.022225 17 O s 433 -2.842042 16 N pz center of mass -------------- x = 0.04583963 y = 0.00928153 z = 0.05239640 moments of inertia (a.u.) ------------------ 4060.652265876212 5.838725974437 -1058.066080085352 5.838725974437 3651.679676685065 -340.238119279424 -1058.066080085352 -340.238119279424 6385.760934282928 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 -0.300520 -0.920108 -0.920108 1.539697 1 0 1 0 0.290108 -0.636422 -0.636422 1.562951 1 0 0 1 -0.608956 -0.171144 -0.171144 -0.266668 2 2 0 0 -106.860665 -812.336704 -812.336704 1517.812742 2 1 1 0 0.738846 2.841577 2.841577 -4.944307 2 1 0 1 -10.138915 -280.108589 -280.108589 550.078264 2 0 2 0 -107.492298 -916.605656 -916.605656 1725.719013 2 0 1 1 -2.446561 -87.747066 -87.747066 173.047572 2 0 0 2 -75.623405 -223.608462 -223.608462 371.593518 Line search: step= 1.00 grad=-3.2D-05 hess= 1.4D-05 energy= -961.313350 mode=downhill new step= 1.13 predicted energy= -961.313351 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 13 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.52482914 -3.67294605 -0.10042000 2 N 7.0000 -1.13776656 -2.64145875 -0.41770174 3 O 8.0000 -2.29391392 -2.66389943 -0.87589936 4 C 6.0000 -0.51770653 -1.36517736 -0.26004048 5 C 6.0000 -1.26213338 -0.15105733 -0.74094390 6 H 1.0000 -2.30800772 -0.22924629 -0.44903765 7 C 6.0000 -1.22061436 -0.03808328 -2.28596183 8 C 6.0000 -0.68175186 1.07958050 -0.08086442 9 C 6.0000 0.63406815 1.13813273 0.43916021 10 C 6.0000 1.38208973 -0.07437986 0.50326886 11 C 6.0000 0.73549849 -1.30434411 0.25291627 12 N 7.0000 2.74092237 -0.11913952 0.93577273 13 O 8.0000 3.39034332 0.92928560 1.01690006 14 O 8.0000 3.23638068 -1.23284688 1.19488287 15 O 8.0000 1.12280133 2.26289070 0.91425078 16 N 7.0000 -1.48801990 2.19799971 -0.04985729 17 O 8.0000 -1.04675912 3.30525978 0.44494705 18 O 8.0000 -2.64478701 2.14828780 -0.50199276 19 H 1.0000 -1.68435935 -0.91370559 -2.73701762 20 H 1.0000 -0.18904465 0.03362620 -2.63270643 21 H 1.0000 -1.76493736 0.84758392 -2.60948288 22 H 1.0000 1.26009395 -2.21284104 0.49595097 23 H 1.0000 0.35765390 2.92630154 0.81777300 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1268.8064980780 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.5267862284 1.5681108774 -0.2465470262 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.97045E-07 Largest S eigenvalue : 5.60295E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.97D-07 9.98D-07 1.19D-06 1.70D-06 3.89D-06 5.60D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 20119.5 Time prior to 1st pass: 20119.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.3133474264 -2.23D+03 1.31D-05 2.38D-05 20209.9 d= 0,ls=0.0,diis 2 -961.3133504004 -2.97D-06 4.22D-06 1.15D-06 20300.5 d= 0,ls=0.0,diis 3 -961.3133499351 4.65D-07 2.95D-06 5.99D-06 20390.8 Total DFT energy = -961.313349935089 One electron energy = -3851.783204903202 Coulomb energy = 1742.901773810352 Exchange-Corr. energy = -121.238416920203 Nuclear repulsion energy = 1268.806498077965 Numeric. integr. density = 126.000001731727 Total iterative time = 271.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.906047D+01 MO Center= 1.1D+00, 2.3D+00, 9.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552722 15 O s 389 0.463102 15 O s 397 0.048111 15 O s 223 0.029808 9 C s Vector 2 Occ=2.000000D+00 E=-1.904096D+01 MO Center= -2.3D+00, -2.7D+00, -8.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552702 3 O s 60 0.463231 3 O s 72 -0.058923 3 O s 68 0.045745 3 O s 43 0.038993 2 N s 44 -0.030366 2 N px Vector 3 Occ=2.000000D+00 E=-1.903961D+01 MO Center= -1.0D+00, 3.3D+00, 4.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552718 17 O s 447 0.463194 17 O s 459 -0.060575 17 O s 455 0.047739 17 O s 430 0.045342 16 N s Vector 4 Occ=2.000000D+00 E=-1.903760D+01 MO Center= -5.2D-01, -3.7D+00, -1.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552702 1 O s 2 0.463233 1 O s 14 -0.060701 1 O s 10 0.045950 1 O s 43 0.045321 2 N s Vector 5 Occ=2.000000D+00 E=-1.903663D+01 MO Center= -2.6D+00, 2.1D+00, -5.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552707 18 O s 476 0.463214 18 O s 488 -0.060154 18 O s 484 0.046834 18 O s 430 0.043761 16 N s 431 -0.028868 16 N px Vector 6 Occ=2.000000D+00 E=-1.903376D+01 MO Center= 3.4D+00, 9.3D-01, 1.0D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552694 13 O s 331 0.463241 13 O s 343 -0.059799 13 O s 339 0.045101 13 O s 314 0.042233 12 N s 316 0.032894 12 N py Vector 7 Occ=2.000000D+00 E=-1.903170D+01 MO Center= 3.2D+00, -1.2D+00, 1.2D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552698 14 O s 360 0.463241 14 O s 372 -0.057024 14 O s 368 0.045167 14 O s 314 0.041782 12 N s 316 -0.030164 12 N py Vector 8 Occ=2.000000D+00 E=-1.443428D+01 MO Center= -1.1D+00, -2.6D+00, -4.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559279 2 N s 31 0.457659 2 N s 39 0.054240 2 N s Vector 9 Occ=2.000000D+00 E=-1.443269D+01 MO Center= 2.7D+00, -1.2D-01, 9.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559283 12 N s 302 0.457663 12 N s 310 0.052068 12 N s Vector 10 Occ=2.000000D+00 E=-1.442922D+01 MO Center= -1.5D+00, 2.2D+00, -5.0D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559285 16 N s 418 0.457626 16 N s 426 0.054967 16 N s Vector 11 Occ=2.000000D+00 E=-1.018303D+01 MO Center= 6.3D-01, 1.1D+00, 4.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565316 9 C s 215 0.452709 9 C s 219 0.038471 9 C s 223 0.033490 9 C s Vector 12 Occ=2.000000D+00 E=-1.012287D+01 MO Center= 1.4D+00, -7.4D-02, 5.0D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.565167 10 C s 244 0.452389 10 C s 252 0.059814 10 C s 248 0.033587 10 C s 314 -0.030804 12 N s Vector 13 Occ=2.000000D+00 E=-1.012209D+01 MO Center= -6.8D-01, 1.1D+00, -8.1D-02, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565214 8 C s 186 0.452422 8 C s 194 0.059313 8 C s 190 0.031362 8 C s Vector 14 Occ=2.000000D+00 E=-1.011977D+01 MO Center= -5.2D-01, -1.4D+00, -2.6D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565055 4 C s 89 0.452307 4 C s 97 0.063597 4 C s 43 -0.032313 2 N s 93 0.031477 4 C s Vector 15 Occ=2.000000D+00 E=-1.010475D+01 MO Center= 7.3D-01, -1.3D+00, 2.5D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564916 11 C s 273 0.452421 11 C s 277 0.041087 11 C s 281 0.031927 11 C s Vector 16 Occ=2.000000D+00 E=-1.010367D+01 MO Center= -1.3D+00, -1.5D-01, -7.4D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565305 5 C s 118 0.452492 5 C s 126 0.039048 5 C s 122 0.036788 5 C s 165 -0.025352 7 C s Vector 17 Occ=2.000000D+00 E=-1.006768D+01 MO Center= -1.2D+00, -3.8D-02, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565200 7 C s 157 0.452925 7 C s 165 0.064497 7 C s 161 0.031101 7 C s 169 0.027971 7 C s Vector 18 Occ=2.000000D+00 E=-1.103624D+00 MO Center= -1.3D+00, -2.9D+00, -4.5D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.393032 2 N s 64 0.265106 3 O s 6 0.261589 1 O s 10 0.157979 1 O s 39 0.156773 2 N s 68 0.155815 3 O s 31 -0.139788 2 N s 43 0.105934 2 N s 30 -0.092518 2 N s 60 -0.091042 3 O s Vector 19 Occ=2.000000D+00 E=-1.100276D+00 MO Center= 3.0D+00, -1.0D-01, 1.0D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.391993 12 N s 335 0.268359 13 O s 364 0.254953 14 O s 310 0.163775 12 N s 339 0.156160 13 O s 368 0.151453 14 O s 302 -0.139800 12 N s 314 0.099727 12 N s 301 -0.092536 12 N s 331 -0.092080 13 O s Vector 20 Occ=2.000000D+00 E=-1.093926D+00 MO Center= -1.6D+00, 2.4D+00, -5.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.387623 16 N s 480 0.274933 18 O s 451 0.243464 17 O s 484 0.170857 18 O s 426 0.165953 16 N s 455 0.141125 17 O s 418 -0.137808 16 N s 430 0.115725 16 N s 476 -0.094925 18 O s 417 -0.091074 16 N s Vector 21 Occ=2.000000D+00 E=-9.855207D-01 MO Center= 7.6D-01, 2.1D+00, 7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.476827 15 O s 397 0.333170 15 O s 389 -0.162489 15 O s 219 0.159801 9 C s 223 0.150122 9 C s 388 -0.105235 15 O s 480 -0.102225 18 O s 252 -0.095689 10 C s 225 -0.094672 9 C py 484 -0.077331 18 O s Vector 22 Occ=2.000000D+00 E=-9.284499D-01 MO Center= -1.3D+00, -3.0D+00, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.357288 1 O s 64 -0.355550 3 O s 10 0.269599 1 O s 68 -0.268001 3 O s 36 0.167132 2 N px 2 -0.122480 1 O s 60 0.121728 3 O s 32 0.116589 2 N px 37 -0.096379 2 N py 1 -0.079315 1 O s Vector 23 Occ=2.000000D+00 E=-9.232141D-01 MO Center= 3.0D+00, -1.1D-01, 1.0D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 364 -0.355687 14 O s 335 0.349957 13 O s 368 -0.263060 14 O s 339 0.256044 13 O s 308 0.203984 12 N py 304 0.142691 12 N py 360 0.121672 14 O s 331 -0.119478 13 O s 359 0.078792 14 O s 330 -0.077394 13 O s Vector 24 Occ=2.000000D+00 E=-9.146152D-01 MO Center= -1.4D+00, 2.5D+00, 8.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.376437 17 O s 480 -0.319769 18 O s 455 0.283761 17 O s 484 -0.247348 18 O s 423 0.138407 16 N px 447 -0.128295 17 O s 393 -0.118482 15 O s 476 0.109570 18 O s 424 0.100996 16 N py 419 0.095870 16 N px Vector 25 Occ=2.000000D+00 E=-7.904418D-01 MO Center= -6.0D-02, -1.9D-01, -3.3D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.221880 4 C s 277 0.197420 11 C s 248 0.196283 10 C s 190 0.195265 8 C s 122 0.175501 5 C s 219 0.133499 9 C s 393 -0.102548 15 O s 89 -0.081670 4 C s 252 0.078458 10 C s 397 -0.078467 15 O s Vector 26 Occ=2.000000D+00 E=-7.339638D-01 MO Center= -1.4D-01, 7.0D-01, 9.3D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.260980 8 C s 248 -0.199981 10 C s 430 -0.169817 16 N s 277 -0.163225 11 C s 422 0.141639 16 N s 480 -0.137552 18 O s 451 -0.134963 17 O s 424 -0.124794 16 N py 484 -0.117736 18 O s 194 0.113178 8 C s Vector 27 Occ=2.000000D+00 E=-7.211041D-01 MO Center= 1.5D-01, -7.1D-01, 2.9D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.253362 4 C s 248 -0.211045 10 C s 43 -0.155266 2 N s 219 -0.147928 9 C s 314 0.126330 12 N s 37 0.123520 2 N py 252 -0.122008 10 C s 35 0.118978 2 N s 64 -0.118419 3 O s 6 -0.109118 1 O s Vector 28 Occ=2.000000D+00 E=-6.524788D-01 MO Center= -1.0D+00, -1.2D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.292794 7 C s 122 0.240848 5 C s 422 -0.136086 16 N s 169 0.125159 7 C s 43 0.120210 2 N s 430 0.116536 16 N s 35 -0.113873 2 N s 451 0.109855 17 O s 157 -0.106743 7 C s 6 0.099112 1 O s Vector 29 Occ=2.000000D+00 E=-6.196195D-01 MO Center= 8.0D-01, -1.3D-01, 3.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.221673 12 N s 219 -0.173682 9 C s 307 -0.148743 12 N px 335 -0.145497 13 O s 364 -0.145439 14 O s 249 0.143910 10 C px 277 -0.143015 11 C s 35 0.133905 2 N s 368 -0.133913 14 O s 339 -0.128852 13 O s Vector 30 Occ=2.000000D+00 E=-5.962698D-01 MO Center= 2.0D-01, -2.5D-01, 1.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 -0.284038 11 C s 219 0.279760 9 C s 35 0.168606 2 N s 250 0.124660 10 C py 64 -0.123999 3 O s 393 -0.115707 15 O s 68 -0.113099 3 O s 273 0.102929 11 C s 223 0.096715 9 C s 94 -0.094998 4 C px Vector 31 Occ=2.000000D+00 E=-5.519394D-01 MO Center= -7.6D-01, 1.3D-01, -1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.306427 7 C s 122 -0.207363 5 C s 422 0.115064 16 N s 157 -0.107606 7 C s 165 0.100195 7 C s 219 0.098475 9 C s 306 -0.098405 12 N s 126 -0.094571 5 C s 125 -0.093086 5 C pz 455 -0.093001 17 O s Vector 32 Occ=2.000000D+00 E=-5.105598D-01 MO Center= -3.3D-01, 1.4D+00, 1.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.201802 16 N s 480 -0.171258 18 O s 484 -0.168216 18 O s 395 -0.149856 15 O py 190 -0.146518 8 C s 220 0.145747 9 C px 194 -0.127878 8 C s 455 -0.125247 17 O s 426 0.124517 16 N s 122 0.115096 5 C s Vector 33 Occ=2.000000D+00 E=-4.784916D-01 MO Center= 6.7D-01, -5.8D-01, 2.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.219160 12 N s 35 -0.183192 2 N s 339 -0.182224 13 O s 248 -0.178188 10 C s 68 0.171214 3 O s 335 -0.171629 13 O s 64 0.158994 3 O s 368 -0.155527 14 O s 364 -0.147435 14 O s 93 0.142345 4 C s Vector 34 Occ=2.000000D+00 E=-4.522288D-01 MO Center= -3.2D-01, -2.8D-01, 6.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.158339 3 O s 64 0.136929 3 O s 455 0.137303 17 O s 451 0.136553 17 O s 10 0.128727 1 O s 169 -0.128930 7 C s 484 0.124529 18 O s 35 -0.123895 2 N s 368 0.123688 14 O s 422 -0.118479 16 N s Vector 35 Occ=2.000000D+00 E=-4.409559D-01 MO Center= -5.7D-02, -2.5D-01, 1.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 395 0.182709 15 O py 10 0.179069 1 O s 6 0.165767 1 O s 399 0.128476 15 O py 391 0.125780 15 O py 37 0.124432 2 N py 277 -0.124127 11 C s 451 -0.123441 17 O s 455 -0.112080 17 O s 248 0.108553 10 C s Vector 36 Occ=2.000000D+00 E=-4.332572D-01 MO Center= 6.5D-01, 7.3D-01, 3.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 0.142019 13 O s 424 0.133956 16 N py 221 0.133243 9 C py 335 0.127935 13 O s 430 0.127167 16 N s 455 -0.121936 17 O s 250 -0.119058 10 C py 220 -0.109713 9 C px 278 0.106959 11 C px 451 -0.104105 17 O s Vector 37 Occ=2.000000D+00 E=-4.215474D-01 MO Center= -2.5D-01, -1.4D-01, 2.3D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.237670 7 C s 425 -0.175781 16 N pz 38 -0.150791 2 N pz 130 -0.150092 5 C s 126 0.144224 5 C s 309 -0.133429 12 N pz 43 0.129366 2 N s 133 0.122577 5 C pz 430 0.116083 16 N s 421 -0.115332 16 N pz Vector 38 Occ=2.000000D+00 E=-4.173229D-01 MO Center= -1.2D+00, -9.5D-01, -3.1D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.250162 2 N pz 34 0.164242 2 N pz 42 0.158967 2 N pz 425 -0.150951 16 N pz 9 0.127986 1 O pz 67 0.107175 3 O pz 421 -0.099103 16 N pz 429 -0.097604 16 N pz 13 0.095722 1 O pz 65 -0.090898 3 O px Vector 39 Occ=2.000000D+00 E=-4.122838D-01 MO Center= 1.9D+00, -3.6D-01, 7.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.203094 12 N px 309 -0.170086 12 N pz 303 0.134497 12 N px 368 -0.130905 14 O s 313 -0.124048 12 N pz 367 -0.120947 14 O pz 364 -0.112601 14 O s 305 -0.111278 12 N pz 366 0.101837 14 O py 338 -0.096475 13 O pz Vector 40 Occ=2.000000D+00 E=-4.105518D-01 MO Center= 7.9D-01, 4.3D-02, 3.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 0.213007 12 N pz 425 -0.166678 16 N pz 305 0.139815 12 N pz 313 0.129897 12 N pz 368 -0.126248 14 O s 338 0.111999 13 O pz 429 -0.110438 16 N pz 421 -0.109435 16 N pz 364 -0.106974 14 O s 126 0.102706 5 C s Vector 41 Occ=2.000000D+00 E=-4.055592D-01 MO Center= -1.3D+00, -2.3D-01, -3.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 0.180987 18 O s 423 0.175878 16 N px 36 -0.164123 2 N px 68 -0.152139 3 O s 480 0.152341 18 O s 64 -0.124757 3 O s 419 0.116291 16 N px 481 -0.116691 18 O px 93 0.113429 4 C s 32 -0.107936 2 N px Vector 42 Occ=2.000000D+00 E=-3.935569D-01 MO Center= -1.4D+00, -3.4D-01, -3.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.174240 1 O s 484 -0.172658 18 O s 68 -0.160813 3 O s 423 -0.156198 16 N px 36 -0.154202 2 N px 169 0.142643 7 C s 8 -0.141046 1 O py 481 0.134375 18 O px 65 0.133326 3 O px 455 0.132606 17 O s Vector 43 Occ=2.000000D+00 E=-3.902492D-01 MO Center= 2.2D+00, -8.9D-02, 7.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -0.243566 13 O s 308 0.224129 12 N py 335 -0.190410 13 O s 368 0.184268 14 O s 337 -0.162425 13 O py 316 -0.157426 12 N py 304 0.145913 12 N py 364 0.137686 14 O s 336 -0.134000 13 O px 366 -0.126776 14 O py Vector 44 Occ=2.000000D+00 E=-3.717286D-01 MO Center= -5.6D-01, 6.8D-01, -1.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.143694 15 O px 481 -0.136232 18 O px 397 0.134826 15 O s 124 0.127660 5 C py 484 0.127110 18 O s 393 0.120992 15 O s 430 0.114239 16 N s 398 0.110240 15 O px 190 0.105445 8 C s 425 0.103076 16 N pz Vector 45 Occ=2.000000D+00 E=-3.449810D-01 MO Center= -3.2D-01, -2.7D-01, -6.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 0.145526 7 C px 123 0.137676 5 C px 278 0.124697 11 C px 250 -0.117415 10 C py 158 0.104557 7 C px 147 -0.102984 6 H s 515 0.101121 20 H s 119 0.096830 5 C px 279 0.093272 11 C py 94 -0.091363 4 C px Vector 46 Occ=2.000000D+00 E=-3.284492D-01 MO Center= 1.4D-01, 3.0D-01, -1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.134571 11 C py 222 0.125062 9 C pz 250 -0.124679 10 C py 396 0.124349 15 O pz 125 0.117154 5 C pz 400 0.110372 15 O pz 164 -0.109598 7 C pz 169 -0.110018 7 C s 395 -0.100821 15 O py 275 0.096181 11 C py Vector 47 Occ=2.000000D+00 E=-3.200255D-01 MO Center= 1.6D-01, 4.8D-01, -2.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.205992 15 O pz 400 0.172007 15 O pz 392 0.141214 15 O pz 163 -0.131796 7 C py 279 -0.122300 11 C py 221 -0.103447 9 C py 525 -0.100656 21 H s 535 0.097013 22 H s 159 -0.094917 7 C py 222 0.094818 9 C pz Vector 48 Occ=2.000000D+00 E=-3.124202D-01 MO Center= 4.9D-03, 1.0D+00, -4.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.215383 15 O px 398 0.172329 15 O px 390 0.148950 15 O px 505 0.136215 19 H s 222 -0.130466 9 C pz 397 0.130302 15 O s 164 -0.122755 7 C pz 396 -0.111638 15 O pz 125 0.101855 5 C pz 400 -0.101128 15 O pz Vector 49 Occ=2.000000D+00 E=-2.894411D-01 MO Center= -4.7D-01, 2.5D-01, -8.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.202450 7 C s 125 0.189746 5 C pz 164 -0.161809 7 C pz 515 0.151378 20 H s 430 -0.141718 16 N s 396 -0.131437 15 O pz 162 0.127371 7 C px 121 0.126545 5 C pz 130 0.117633 5 C s 168 -0.117275 7 C pz Vector 50 Occ=2.000000D+00 E=-2.712269D-01 MO Center= -8.4D-01, 5.3D-02, -1.2D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.191410 7 C py 525 0.165138 21 H s 124 -0.156349 5 C py 167 0.140632 7 C py 159 0.138295 7 C py 505 -0.131999 19 H s 128 -0.126145 5 C py 394 0.119158 15 O px 524 0.119316 21 H s 120 -0.105076 5 C py Vector 51 Occ=2.000000D+00 E=-2.568216D-01 MO Center= -8.0D-01, 1.9D-01, -9.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.193614 5 C px 162 -0.161059 7 C px 127 0.147607 5 C px 147 -0.147996 6 H s 515 -0.143910 20 H s 119 0.132923 5 C px 158 -0.116008 7 C px 166 -0.115620 7 C px 146 -0.113092 6 H s 514 -0.103035 20 H s Vector 52 Occ=2.000000D+00 E=-2.265159D-01 MO Center= 5.2D-01, -4.4D-01, 1.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.209698 11 C pz 251 0.170034 10 C pz 284 0.151758 11 C pz 169 -0.142667 7 C s 255 0.140298 10 C pz 276 0.137815 11 C pz 96 0.128365 4 C pz 396 -0.127909 15 O pz 400 -0.119136 15 O pz 247 0.111086 10 C pz Vector 53 Occ=2.000000D+00 E=-2.115475D-01 MO Center= -1.6D-01, 8.6D-01, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.220740 16 N s 452 -0.180480 17 O px 456 -0.169608 17 O px 169 0.165647 7 C s 336 0.151812 13 O px 453 0.150947 17 O py 482 0.149316 18 O py 486 0.139521 18 O py 340 0.136585 13 O px 457 0.137115 17 O py Vector 54 Occ=2.000000D+00 E=-2.020848D-01 MO Center= -1.3D+00, -1.3D+00, -3.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.252385 2 N s 66 -0.235840 3 O py 70 -0.222568 3 O py 8 -0.180941 1 O py 62 -0.165862 3 O py 12 -0.157349 1 O py 430 -0.153448 16 N s 482 -0.149744 18 O py 103 0.139790 4 C py 486 -0.139687 18 O py Vector 55 Occ=2.000000D+00 E=-2.007823D-01 MO Center= -1.6D+00, 1.9D+00, -5.0D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.274895 17 O pz 458 0.260154 17 O pz 483 -0.243022 18 O pz 487 -0.222261 18 O pz 450 0.189572 17 O pz 479 -0.167399 18 O pz 133 -0.109770 5 C pz 453 -0.104588 17 O py 481 0.099953 18 O px 452 -0.096978 17 O px Vector 56 Occ=2.000000D+00 E=-1.985429D-01 MO Center= -1.2D+00, -2.7D+00, -4.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.284159 1 O pz 67 -0.268660 3 O pz 13 0.260500 1 O pz 71 -0.248315 3 O pz 5 0.195637 1 O pz 63 -0.184801 3 O pz 65 0.120224 3 O px 69 0.108984 3 O px 7 -0.089976 1 O px 43 0.086696 2 N s Vector 57 Occ=2.000000D+00 E=-1.932773D-01 MO Center= 2.7D+00, -1.7D-01, 9.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 0.254257 14 O px 338 0.243084 13 O pz 314 0.239670 12 N s 369 0.235908 14 O px 342 0.221599 13 O pz 361 0.177751 14 O px 367 -0.176703 14 O pz 257 -0.172255 10 C px 334 0.167935 13 O pz 371 -0.162903 14 O pz Vector 58 Occ=2.000000D+00 E=-1.917770D-01 MO Center= 2.1D+00, 1.4D-01, 8.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 367 0.252197 14 O pz 371 0.232502 14 O pz 336 0.183394 13 O px 363 0.174531 14 O pz 340 0.160274 13 O px 252 0.158517 10 C s 338 -0.152454 13 O pz 482 -0.148291 18 O py 430 -0.145049 16 N s 486 -0.141135 18 O py Vector 59 Occ=2.000000D+00 E=-1.823954D-01 MO Center= -8.1D-01, 1.8D+00, 1.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.288425 18 O py 486 0.273636 18 O py 452 0.228174 17 O px 456 0.210794 17 O px 478 0.200599 18 O py 488 -0.174850 18 O s 448 0.158490 17 O px 132 -0.152678 5 C py 431 -0.142670 16 N px 430 0.116371 16 N s Vector 60 Occ=2.000000D+00 E=-1.785621D-01 MO Center= -1.3D+00, -2.8D+00, -4.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.303254 3 O py 70 0.289997 3 O py 7 -0.267257 1 O px 11 -0.242589 1 O px 62 0.210700 3 O py 72 0.194909 3 O s 3 -0.187363 1 O px 44 0.184390 2 N px 14 -0.144842 1 O s 287 0.128688 11 C py Vector 61 Occ=2.000000D+00 E=-1.678170D-01 MO Center= 2.4D+00, 4.8D-01, 8.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.230083 13 O px 340 0.223168 13 O px 337 -0.213073 13 O py 365 -0.189177 14 O px 369 -0.189354 14 O px 341 -0.184120 13 O py 366 -0.177057 14 O py 316 0.165356 12 N py 332 0.157922 13 O px 333 -0.150663 13 O py Vector 62 Occ=2.000000D+00 E=-1.571874D-01 MO Center= -2.7D-01, 7.3D-01, 1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.197333 8 C pz 396 -0.185970 15 O pz 400 -0.181390 15 O pz 197 0.165175 8 C pz 201 0.138129 8 C pz 96 -0.130379 4 C pz 189 0.129559 8 C pz 392 -0.127327 15 O pz 222 0.120496 9 C pz 483 -0.120058 18 O pz Vector 63 Occ=2.000000D+00 E=-1.062265D-01 MO Center= 3.2D-02, -5.4D-02, 2.1D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 255 0.210265 10 C pz 251 0.204829 10 C pz 96 -0.172752 4 C pz 100 -0.171985 4 C pz 197 -0.163084 8 C pz 193 -0.157096 8 C pz 247 0.134444 10 C pz 259 0.116090 10 C pz 92 -0.113059 4 C pz 487 0.109180 18 O pz Vector 64 Occ=0.000000D+00 E= 8.653506D-03 MO Center= -5.2D-01, -1.0D+00, -8.3D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.240675 2 N pz 288 -0.233159 11 C pz 507 0.222192 19 H s 38 0.213977 2 N pz 43 0.214733 2 N s 284 -0.211841 11 C pz 71 -0.183144 3 O pz 131 -0.180019 5 C px 280 -0.177926 11 C pz 13 -0.168503 1 O pz Vector 65 Occ=0.000000D+00 E= 1.916358D-02 MO Center= 8.9D-01, 6.1D-01, 4.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 313 0.253503 12 N pz 309 0.222900 12 N pz 126 0.220060 5 C s 429 0.209633 16 N pz 149 -0.194575 6 H s 342 -0.186493 13 O pz 425 0.184358 16 N pz 226 -0.180909 9 C pz 371 -0.177743 14 O pz 133 0.169929 5 C pz Vector 66 Occ=0.000000D+00 E= 7.409016D-02 MO Center= 1.5D-01, -1.3D-01, -4.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.984162 7 C s 130 -1.197883 5 C s 133 0.916198 5 C pz 527 -0.797864 21 H s 507 -0.791430 19 H s 172 0.465700 7 C pz 259 -0.397295 10 C pz 517 -0.384039 20 H s 165 0.379287 7 C s 200 0.375733 8 C py Vector 67 Occ=0.000000D+00 E= 8.932737D-02 MO Center= -4.5D-01, 2.2D-02, -2.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.831551 7 C s 133 4.380210 5 C pz 130 -3.881817 5 C s 517 -2.390874 20 H s 199 1.994225 8 C px 102 1.857969 4 C px 172 1.861360 7 C pz 131 -1.824563 5 C px 430 1.738614 16 N s 43 1.535001 2 N s Vector 68 Occ=0.000000D+00 E= 1.076377D-01 MO Center= -5.2D-01, 9.4D-01, -2.0D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.316081 7 C s 130 -4.281091 5 C s 149 2.748280 6 H s 314 -2.647603 12 N s 200 2.495532 8 C py 133 2.456418 5 C pz 131 2.268995 5 C px 229 -2.237334 9 C py 547 2.048760 23 H s 172 1.772727 7 C pz Vector 69 Occ=0.000000D+00 E= 1.130201D-01 MO Center= 5.7D-01, -5.0D-01, -7.5D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.733535 22 H s 287 5.318851 11 C py 229 3.294822 9 C py 103 -3.274260 4 C py 43 -2.460659 2 N s 286 -2.465905 11 C px 527 -2.312340 21 H s 547 -2.284719 23 H s 132 2.189083 5 C py 258 -2.126006 10 C py Vector 70 Occ=0.000000D+00 E= 1.142469D-01 MO Center= -1.6D+00, -9.2D-03, -1.4D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.552582 6 H s 131 3.148801 5 C px 517 -2.677305 20 H s 130 -2.229313 5 C s 430 2.094565 16 N s 169 1.696698 7 C s 507 1.650789 19 H s 256 -1.473018 10 C s 527 1.375478 21 H s 43 1.274146 2 N s Vector 71 Occ=0.000000D+00 E= 1.287838D-01 MO Center= -4.7D-01, -3.6D-01, -6.4D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.550208 7 C s 430 1.194753 16 N s 130 -1.186318 5 C s 104 1.114556 4 C pz 314 0.953240 12 N s 199 0.838345 8 C px 286 0.760790 11 C px 43 0.734505 2 N s 257 -0.675607 10 C px 288 -0.666924 11 C pz Vector 72 Occ=0.000000D+00 E= 1.329565D-01 MO Center= -1.3D+00, 4.6D-01, -2.0D+00, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 5.110562 19 H s 527 -2.850151 21 H s 547 2.346209 23 H s 149 -2.116897 6 H s 171 1.892046 7 C py 131 -1.867352 5 C px 517 -1.761627 20 H s 169 -1.690086 7 C s 229 -1.542590 9 C py 199 -1.231837 8 C px Vector 73 Occ=0.000000D+00 E= 1.343595D-01 MO Center= -4.2D-02, -4.9D-01, -9.1D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.215700 22 H s 131 -4.396618 5 C px 527 4.263924 21 H s 517 -4.128355 20 H s 149 -3.354256 6 H s 287 2.771652 11 C py 170 2.393594 7 C px 286 -2.300689 11 C px 430 2.192010 16 N s 43 1.967000 2 N s Vector 74 Occ=0.000000D+00 E= 1.507103D-01 MO Center= 7.6D-01, -2.7D-01, 4.0D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.807547 10 C px 169 8.365450 7 C s 199 6.745432 8 C px 102 6.493365 4 C px 43 6.285472 2 N s 430 6.107914 16 N s 314 -5.617699 12 N s 130 -4.970543 5 C s 103 4.364409 4 C py 133 3.527608 5 C pz Vector 75 Occ=0.000000D+00 E= 1.559092D-01 MO Center= -8.7D-01, 2.7D-01, 9.7D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 -7.363990 5 C s 169 7.326134 7 C s 430 6.986324 16 N s 43 6.933632 2 N s 102 4.586116 4 C px 199 4.035636 8 C px 133 3.935272 5 C pz 256 -3.627826 10 C s 101 -3.328296 4 C s 198 -3.277201 8 C s Vector 76 Occ=0.000000D+00 E= 1.615864D-01 MO Center= -4.8D-01, 9.3D-02, -2.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.936851 7 C s 133 12.692705 5 C pz 130 -11.531150 5 C s 172 8.252198 7 C pz 199 6.077315 8 C px 102 6.033536 4 C px 131 -5.768481 5 C px 149 -4.975585 6 H s 43 4.600606 2 N s 430 4.607652 16 N s Vector 77 Occ=0.000000D+00 E= 1.710950D-01 MO Center= -4.7D-01, -1.7D-01, -8.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 5.179403 5 C py 171 -3.674509 7 C py 314 -2.513301 12 N s 527 2.362216 21 H s 229 -2.195356 9 C py 102 2.169334 4 C px 14 2.121140 1 O s 257 2.108536 10 C px 45 2.056212 2 N py 169 1.993601 7 C s Vector 78 Occ=0.000000D+00 E= 1.730619D-01 MO Center= -6.3D-01, -3.2D-02, -2.4D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.753346 8 C py 430 -7.105195 16 N s 103 6.705388 4 C py 43 4.777991 2 N s 527 -4.593882 21 H s 132 -4.322627 5 C py 199 -3.999492 8 C px 507 3.983028 19 H s 537 3.665950 22 H s 171 3.411625 7 C py Vector 79 Occ=0.000000D+00 E= 1.876710D-01 MO Center= 2.3D-01, 1.9D-01, -1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.258632 7 C s 229 -4.050486 9 C py 200 3.005025 8 C py 537 -2.945333 22 H s 430 -2.420366 16 N s 133 2.029180 5 C pz 401 2.036608 15 O s 43 -2.015665 2 N s 287 -1.662135 11 C py 288 1.608036 11 C pz Vector 80 Occ=0.000000D+00 E= 1.883726D-01 MO Center= 6.1D-01, -1.9D-01, -4.2D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.744659 7 C s 130 -8.120388 5 C s 133 6.318557 5 C pz 199 4.525524 8 C px 430 3.787141 16 N s 102 3.757033 4 C px 198 -3.503930 8 C s 172 3.465737 7 C pz 101 -3.364143 4 C s 256 -3.336210 10 C s Vector 81 Occ=0.000000D+00 E= 2.004079D-01 MO Center= 4.0D-01, 6.7D-01, -4.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.751835 12 N s 132 5.254290 5 C py 257 -4.873798 10 C px 229 4.699689 9 C py 169 3.613015 7 C s 287 3.591802 11 C py 103 -3.549532 4 C py 343 -3.514703 13 O s 228 3.370752 9 C px 537 2.860387 22 H s Vector 82 Occ=0.000000D+00 E= 2.037439D-01 MO Center= 2.9D-02, -1.6D-01, 4.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.443096 2 N s 169 -5.959120 7 C s 103 3.351073 4 C py 230 3.055775 9 C pz 14 -2.970949 1 O s 132 2.560635 5 C py 102 2.544489 4 C px 517 2.509068 20 H s 287 -2.397393 11 C py 72 -2.293040 3 O s Vector 83 Occ=0.000000D+00 E= 2.078697D-01 MO Center= -6.8D-01, 3.0D-02, -4.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.085679 7 C s 132 -3.719743 5 C py 133 3.216517 5 C pz 43 3.020093 2 N s 287 -2.968720 11 C py 259 -2.857905 10 C pz 527 -2.740566 21 H s 200 2.715293 8 C py 430 -2.620214 16 N s 229 -2.550925 9 C py Vector 84 Occ=0.000000D+00 E= 2.088783D-01 MO Center= 1.3D-01, -3.3D-01, -4.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.104534 7 C s 314 7.892766 12 N s 257 -5.487161 10 C px 133 5.318243 5 C pz 130 -4.291762 5 C s 131 -4.232848 5 C px 43 2.681750 2 N s 228 2.581657 9 C px 517 -2.518460 20 H s 170 2.435228 7 C px Vector 85 Occ=0.000000D+00 E= 2.179134D-01 MO Center= -2.0D-01, -7.0D-01, -2.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.617930 7 C s 130 -6.939874 5 C s 199 5.462563 8 C px 287 4.563473 11 C py 537 4.253456 22 H s 149 4.057095 6 H s 257 3.796241 10 C px 430 3.686392 16 N s 133 3.399454 5 C pz 314 -3.179963 12 N s Vector 86 Occ=0.000000D+00 E= 2.204021D-01 MO Center= -6.9D-01, -2.7D-01, -3.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 5.374835 5 C px 430 -5.023689 16 N s 287 -4.930923 11 C py 286 4.090931 11 C px 201 3.886793 8 C pz 537 -3.437945 22 H s 149 3.275904 6 H s 133 -3.108081 5 C pz 507 3.093493 19 H s 104 3.032196 4 C pz Vector 87 Occ=0.000000D+00 E= 2.263375D-01 MO Center= -5.8D-01, 2.7D-01, -6.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.942877 7 C s 130 -10.664123 5 C s 172 5.438630 7 C pz 133 5.028967 5 C pz 131 4.879892 5 C px 198 -4.256112 8 C s 101 -3.677060 4 C s 227 -3.680201 9 C s 285 -3.674209 11 C s 102 3.482744 4 C px Vector 88 Occ=0.000000D+00 E= 2.278654D-01 MO Center= -1.7D-01, -5.4D-01, -5.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 -6.213464 11 C py 43 5.958057 2 N s 537 -5.847841 22 H s 169 5.349549 7 C s 286 5.228826 11 C px 131 4.720644 5 C px 149 4.661621 6 H s 103 4.153161 4 C py 104 3.074886 4 C pz 257 -2.824513 10 C px Vector 89 Occ=0.000000D+00 E= 2.353521D-01 MO Center= 1.3D-01, -5.0D-01, 1.9D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.125025 12 N s 229 6.641040 9 C py 169 -5.462243 7 C s 259 -5.423977 10 C pz 257 -5.204414 10 C px 102 -5.027225 4 C px 430 4.920445 16 N s 200 -4.086096 8 C py 488 -3.665665 18 O s 372 -3.606689 14 O s Vector 90 Occ=0.000000D+00 E= 2.434278D-01 MO Center= 4.2D-01, 1.2D-01, -5.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.733499 7 C s 200 8.916227 8 C py 133 7.651578 5 C pz 430 -5.533485 16 N s 130 -5.138130 5 C s 229 -5.099103 9 C py 201 -4.602297 8 C pz 517 4.289525 20 H s 170 -3.710025 7 C px 258 3.611514 10 C py Vector 91 Occ=0.000000D+00 E= 2.455257D-01 MO Center= -1.7D-01, 5.4D-01, -4.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.599753 7 C s 201 5.504746 8 C pz 230 -4.917004 9 C pz 131 4.812578 5 C px 314 4.833423 12 N s 488 4.369109 18 O s 259 4.244583 10 C pz 430 -4.159301 16 N s 517 3.934971 20 H s 130 -3.895595 5 C s Vector 92 Occ=0.000000D+00 E= 2.468269D-01 MO Center= 3.1D-01, 3.7D-01, -3.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.310008 2 N s 314 6.563197 12 N s 131 -5.226766 5 C px 430 4.596259 16 N s 102 4.436519 4 C px 170 4.360906 7 C px 517 -3.982001 20 H s 200 -3.649258 8 C py 130 -3.519617 5 C s 201 3.454537 8 C pz Vector 93 Occ=0.000000D+00 E= 2.515457D-01 MO Center= -8.8D-01, -2.8D-01, -1.1D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.086183 7 C s 130 -7.288889 5 C s 527 6.819458 21 H s 133 6.334862 5 C pz 14 -5.497880 1 O s 43 5.019807 2 N s 171 -4.967077 7 C py 72 4.748185 3 O s 172 4.749806 7 C pz 104 4.567144 4 C pz Vector 94 Occ=0.000000D+00 E= 2.535008D-01 MO Center= 3.3D-01, 3.6D-01, -2.5D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.776008 16 N s 316 7.409655 12 N py 343 -6.841152 13 O s 229 6.445763 9 C py 258 -6.024032 10 C py 459 -5.894204 17 O s 287 5.735568 11 C py 200 -5.658134 8 C py 133 -5.011738 5 C pz 372 4.887595 14 O s Vector 95 Occ=0.000000D+00 E= 2.566373D-01 MO Center= -3.3D-01, 1.2D-01, 1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.495019 7 C s 257 8.572917 10 C px 133 8.171474 5 C pz 199 7.696715 8 C px 43 -6.523971 2 N s 103 -5.918580 4 C py 229 5.603525 9 C py 314 -5.421571 12 N s 149 5.099913 6 H s 130 -4.866854 5 C s Vector 96 Occ=0.000000D+00 E= 2.608171D-01 MO Center= 6.0D-01, -7.4D-01, -3.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.814201 12 N s 169 -7.988746 7 C s 537 -6.445701 22 H s 287 -5.645978 11 C py 430 5.391453 16 N s 200 -4.204558 8 C py 488 -4.122226 18 O s 199 3.842523 8 C px 228 -3.623550 9 C px 372 -3.563365 14 O s Vector 97 Occ=0.000000D+00 E= 2.640501D-01 MO Center= -1.4D-01, 1.3D-01, -3.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.303952 7 C s 257 -11.658960 10 C px 131 10.519949 5 C px 228 10.486362 9 C px 314 9.268638 12 N s 133 9.041519 5 C pz 286 8.329105 11 C px 102 -6.533848 4 C px 199 -5.997060 8 C px 72 5.851786 3 O s Vector 98 Occ=0.000000D+00 E= 2.731552D-01 MO Center= -4.0D-01, -1.8D-03, -4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.187198 7 C s 130 -8.891482 5 C s 103 -6.966839 4 C py 172 6.030763 7 C pz 314 -5.161763 12 N s 287 4.761613 11 C py 133 4.260216 5 C pz 104 4.225756 4 C pz 201 4.211839 8 C pz 459 4.221501 17 O s Vector 99 Occ=0.000000D+00 E= 2.791712D-01 MO Center= -6.3D-01, 3.9D-01, -9.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.029902 16 N s 200 -11.182756 8 C py 43 -9.667632 2 N s 103 -9.249941 4 C py 199 7.562446 8 C px 459 -5.580690 17 O s 169 4.862047 7 C s 132 4.632844 5 C py 14 4.269856 1 O s 130 -3.574080 5 C s Vector 100 Occ=0.000000D+00 E= 2.834966D-01 MO Center= -2.9D-01, 1.6D-01, -6.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.506370 7 C s 316 -8.174405 12 N py 132 -6.922179 5 C py 133 6.320895 5 C pz 130 -6.095173 5 C s 343 5.891764 13 O s 372 -5.918886 14 O s 200 5.664208 8 C py 131 -5.479428 5 C px 172 5.460959 7 C pz Vector 101 Occ=0.000000D+00 E= 2.862669D-01 MO Center= -7.6D-01, -3.3D-01, -2.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 42.118944 7 C s 130 -23.168668 5 C s 43 22.953219 2 N s 133 21.117875 5 C pz 430 17.352167 16 N s 102 11.798181 4 C px 199 11.028856 8 C px 172 10.568891 7 C pz 256 -9.976792 10 C s 101 -8.974808 4 C s Vector 102 Occ=0.000000D+00 E= 2.925509D-01 MO Center= -3.2D-01, -7.5D-02, -5.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.878969 7 C s 43 8.286491 2 N s 314 -8.264914 12 N s 14 -6.494964 1 O s 103 6.428913 4 C py 45 -5.101023 2 N py 257 4.877149 10 C px 372 4.619026 14 O s 172 4.407077 7 C pz 286 4.279906 11 C px Vector 103 Occ=0.000000D+00 E= 2.940746D-01 MO Center= -6.5D-01, -6.7D-01, -6.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.917294 7 C s 133 10.919205 5 C pz 314 -10.860714 12 N s 43 -9.167749 2 N s 103 -8.720483 4 C py 257 7.553296 10 C px 199 6.125085 8 C px 200 -6.100695 8 C py 132 5.906538 5 C py 459 -5.246815 17 O s Vector 104 Occ=0.000000D+00 E= 2.971089D-01 MO Center= 5.9D-01, -1.6D-01, 7.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -16.723701 12 N s 43 15.511724 2 N s 257 14.913613 10 C px 103 11.576501 4 C py 104 9.229080 4 C pz 102 8.461820 4 C px 259 8.364770 10 C pz 287 -7.129261 11 C py 343 7.014579 13 O s 258 6.780809 10 C py Vector 105 Occ=0.000000D+00 E= 3.011937D-01 MO Center= -1.7D-01, -2.2D-01, -2.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.494694 10 C px 430 13.748520 16 N s 314 -12.413426 12 N s 199 10.842187 8 C px 102 8.239240 4 C px 43 7.559245 2 N s 133 7.147380 5 C pz 286 -6.962484 11 C px 169 6.894154 7 C s 488 -6.034397 18 O s Vector 106 Occ=0.000000D+00 E= 3.047456D-01 MO Center= -3.1D-01, -5.9D-01, -3.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.675886 7 C s 133 15.742349 5 C pz 130 -11.612145 5 C s 102 9.823177 4 C px 44 -8.998573 2 N px 72 -8.180050 3 O s 14 5.508299 1 O s 199 5.088333 8 C px 43 4.912029 2 N s 200 4.865000 8 C py Vector 107 Occ=0.000000D+00 E= 3.116014D-01 MO Center= 2.6D-01, 7.6D-02, 3.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.544995 12 N s 43 -12.233518 2 N s 257 -11.722407 10 C px 169 8.660149 7 C s 200 7.855255 8 C py 103 -7.603208 4 C py 430 -7.284321 16 N s 102 -6.760023 4 C px 133 6.435006 5 C pz 132 -5.956869 5 C py Vector 108 Occ=0.000000D+00 E= 3.175562D-01 MO Center= -3.6D-01, -1.3D-01, 2.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.118877 16 N s 200 -11.285441 8 C py 199 10.101541 8 C px 286 9.795428 11 C px 488 -9.056802 18 O s 258 -8.600694 10 C py 316 8.464755 12 N py 102 -7.937580 4 C px 72 7.329068 3 O s 431 -7.318828 16 N px Vector 109 Occ=0.000000D+00 E= 3.237344D-01 MO Center= -1.8D-01, -1.1D-01, -3.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.404965 7 C s 430 18.435453 16 N s 130 -12.950114 5 C s 199 10.861458 8 C px 133 9.736969 5 C pz 102 9.680252 4 C px 131 -8.536039 5 C px 200 -7.346475 8 C py 172 6.172186 7 C pz 256 -5.394913 10 C s Vector 110 Occ=0.000000D+00 E= 3.293698D-01 MO Center= -5.1D-01, -9.4D-02, -2.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.233973 5 C py 43 -7.028158 2 N s 103 -6.800101 4 C py 200 -6.558352 8 C py 14 6.106343 1 O s 459 -5.882931 17 O s 316 -5.425429 12 N py 431 5.403018 16 N px 372 -5.080307 14 O s 228 5.030424 9 C px Vector 111 Occ=0.000000D+00 E= 3.314401D-01 MO Center= -1.0D-01, -8.7D-02, -2.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.468959 7 C s 43 16.575360 2 N s 130 -10.709962 5 C s 133 7.932711 5 C pz 199 7.532115 8 C px 316 5.444032 12 N py 172 5.408089 7 C pz 103 5.022361 4 C py 256 -4.946178 10 C s 228 -4.743804 9 C px Vector 112 Occ=0.000000D+00 E= 3.390176D-01 MO Center= 3.2D-01, 3.8D-01, -2.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.921087 16 N s 169 8.380333 7 C s 199 6.985766 8 C px 229 6.710970 9 C py 258 -6.044188 10 C py 130 -5.622325 5 C s 200 -5.280418 8 C py 316 5.027031 12 N py 343 -4.699679 13 O s 459 -4.586773 17 O s Vector 113 Occ=0.000000D+00 E= 3.457172D-01 MO Center= 1.5D-01, -3.3D-02, 1.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.089035 7 C s 430 7.984873 16 N s 133 6.720438 5 C pz 286 4.382260 11 C px 200 -4.319779 8 C py 104 -4.298040 4 C pz 201 -3.687369 8 C pz 102 -3.663375 4 C px 130 -3.573979 5 C s 343 -3.577669 13 O s Vector 114 Occ=0.000000D+00 E= 3.524308D-01 MO Center= 9.5D-01, -3.8D-02, 7.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 8.698804 12 N s 169 8.444489 7 C s 430 6.618652 16 N s 132 -5.828919 5 C py 372 -5.644675 14 O s 133 5.265535 5 C pz 130 -5.189015 5 C s 316 -4.857047 12 N py 488 -4.634156 18 O s 43 -4.371596 2 N s Vector 115 Occ=0.000000D+00 E= 3.536152D-01 MO Center= 2.4D-01, -1.7D-01, 3.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.184937 7 C s 133 11.354703 5 C pz 228 8.190761 9 C px 130 -6.384218 5 C s 316 -5.699873 12 N py 488 5.611302 18 O s 431 5.555412 16 N px 43 5.502308 2 N s 229 -5.515358 9 C py 200 5.485566 8 C py Vector 116 Occ=0.000000D+00 E= 3.564847D-01 MO Center= 2.4D-01, 5.7D-01, 3.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.678297 16 N s 169 9.265226 7 C s 314 7.707136 12 N s 257 -6.865481 10 C px 43 6.075741 2 N s 228 5.952695 9 C px 130 -5.910570 5 C s 259 -4.916548 10 C pz 229 4.842200 9 C py 133 4.551616 5 C pz Vector 117 Occ=0.000000D+00 E= 3.648118D-01 MO Center= -5.5D-01, 1.6D-01, 4.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.546767 16 N s 200 -7.932212 8 C py 43 -6.739300 2 N s 104 -5.949114 4 C pz 171 5.703509 7 C py 229 5.681407 9 C py 103 -5.507163 4 C py 258 -5.304638 10 C py 287 5.293555 11 C py 201 5.234022 8 C pz Vector 118 Occ=0.000000D+00 E= 3.693145D-01 MO Center= -4.0D-01, -1.8D-01, 3.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 13.344638 5 C py 43 11.474126 2 N s 430 -9.800101 16 N s 431 8.105600 16 N px 488 7.446575 18 O s 199 -7.373623 8 C px 257 -6.967850 10 C px 169 -6.510312 7 C s 432 6.410586 16 N py 228 5.474165 9 C px Vector 119 Occ=0.000000D+00 E= 3.729918D-01 MO Center= 1.5D-01, -4.5D-01, -8.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.856172 2 N s 169 12.566372 7 C s 102 11.076542 4 C px 130 -10.829343 5 C s 314 10.582469 12 N s 103 8.782073 4 C py 256 -7.766550 10 C s 430 7.757618 16 N s 72 -7.068450 3 O s 287 -6.931523 11 C py Vector 120 Occ=0.000000D+00 E= 3.756763D-01 MO Center= -4.6D-01, -1.9D-01, 6.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 9.007850 16 N s 132 -7.101804 5 C py 43 6.036191 2 N s 44 5.865186 2 N px 229 -5.642854 9 C py 14 -5.342630 1 O s 286 4.446979 11 C px 103 4.262513 4 C py 45 -4.020905 2 N py 257 -3.958858 10 C px Vector 121 Occ=0.000000D+00 E= 3.824252D-01 MO Center= 2.5D-01, 1.1D-01, -3.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.467754 7 C s 172 3.693483 7 C pz 516 -3.636481 20 H s 223 3.570697 9 C s 286 -3.503142 11 C px 430 -3.395241 16 N s 317 -3.334820 12 N pz 259 2.896825 10 C pz 130 -2.852718 5 C s 431 2.782650 16 N px Vector 122 Occ=0.000000D+00 E= 3.899015D-01 MO Center= 3.6D-01, -1.8D-01, 2.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 6.160881 11 C py 430 5.099671 16 N s 169 4.913119 7 C s 132 4.365654 5 C py 258 -4.343737 10 C py 229 4.255864 9 C py 537 4.116273 22 H s 130 -3.948068 5 C s 288 -3.856414 11 C pz 104 3.794359 4 C pz Vector 123 Occ=0.000000D+00 E= 3.935779D-01 MO Center= -7.9D-01, -2.9D-01, -3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.899708 7 C s 131 -6.361854 5 C px 132 -6.087859 5 C py 200 5.301962 8 C py 149 -5.082824 6 H s 133 4.486069 5 C pz 148 -3.502956 6 H s 43 -3.287425 2 N s 44 3.091861 2 N px 45 -2.691537 2 N py Vector 124 Occ=0.000000D+00 E= 4.004203D-01 MO Center= 1.6D-01, -1.2D-01, 3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.758004 7 C s 130 -7.119203 5 C s 287 5.565412 11 C py 133 5.110614 5 C pz 131 4.727960 5 C px 537 4.197786 22 H s 285 -4.080649 11 C s 230 -3.662137 9 C pz 201 3.569300 8 C pz 103 -3.441904 4 C py Vector 125 Occ=0.000000D+00 E= 4.063707D-01 MO Center= -2.4D-01, 7.1D-01, 2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 9.353459 5 C py 169 8.943117 7 C s 43 7.518360 2 N s 287 6.198650 11 C py 103 -5.522329 4 C py 229 5.494800 9 C py 316 5.144505 12 N py 133 4.982462 5 C pz 259 -4.387682 10 C pz 488 -4.275762 18 O s Vector 126 Occ=0.000000D+00 E= 4.088055D-01 MO Center= 2.3D-01, 2.7D-01, 6.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.075582 7 C s 130 -10.150010 5 C s 133 9.255465 5 C pz 229 -9.076848 9 C py 200 7.444403 8 C py 259 -5.998566 10 C pz 316 -5.025874 12 N py 44 -4.957665 2 N px 102 4.652325 4 C px 230 4.596676 9 C pz Vector 127 Occ=0.000000D+00 E= 4.102077D-01 MO Center= -3.0D-01, 4.1D-01, -1.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 6.193345 5 C px 171 -4.305106 7 C py 286 4.185178 11 C px 488 -4.019557 18 O s 102 -3.969251 4 C px 44 3.671336 2 N px 431 -3.655362 16 N px 14 -3.438576 1 O s 72 3.308404 3 O s 149 3.266553 6 H s Vector 128 Occ=0.000000D+00 E= 4.134024D-01 MO Center= 1.4D-02, -8.8D-02, -2.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.054949 7 C s 286 9.069608 11 C px 199 6.975791 8 C px 104 6.391502 4 C pz 102 -4.860854 4 C px 431 -4.731819 16 N px 130 -4.685691 5 C s 537 -4.621366 22 H s 401 -4.008712 15 O s 200 -3.858130 8 C py Vector 129 Occ=0.000000D+00 E= 4.171913D-01 MO Center= 2.0D-01, 4.9D-01, 3.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 11.743170 5 C px 286 11.180149 11 C px 102 -9.601038 4 C px 199 -9.360497 8 C px 169 8.732898 7 C s 257 -8.417408 10 C px 228 7.817656 9 C px 316 6.714756 12 N py 44 6.638807 2 N px 72 6.132938 3 O s Vector 130 Occ=0.000000D+00 E= 4.208557D-01 MO Center= -5.0D-01, -9.6D-02, -7.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.110724 7 C s 130 -11.413748 5 C s 430 7.346937 16 N s 172 6.186383 7 C pz 259 -5.273761 10 C pz 101 -4.871638 4 C s 43 4.795903 2 N s 198 -4.792380 8 C s 256 -4.614189 10 C s 133 4.531396 5 C pz Vector 131 Occ=0.000000D+00 E= 4.319374D-01 MO Center= -2.6D-01, 1.0D+00, 2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 12.244337 8 C px 228 -10.424310 9 C px 133 9.563085 5 C pz 201 -9.442763 8 C pz 257 9.240682 10 C px 102 7.442063 4 C px 286 -7.003135 11 C px 431 -6.468938 16 N px 230 5.780499 9 C pz 131 -5.218300 5 C px Vector 132 Occ=0.000000D+00 E= 4.335393D-01 MO Center= -2.2D-01, 2.3D-01, -2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.812597 7 C s 316 -7.418657 12 N py 130 -5.727702 5 C s 43 5.504176 2 N s 433 5.434041 16 N pz 258 5.029992 10 C py 102 5.003693 4 C px 229 -5.018573 9 C py 517 -4.344568 20 H s 343 4.319800 13 O s Vector 133 Occ=0.000000D+00 E= 4.355823D-01 MO Center= 7.4D-01, 1.3D-01, 3.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 9.095726 12 N py 169 7.905155 7 C s 200 -7.659272 8 C py 430 7.592218 16 N s 132 7.065596 5 C py 44 -6.977979 2 N px 258 -5.904505 10 C py 102 5.463170 4 C px 343 -5.346035 13 O s 199 5.001309 8 C px Vector 134 Occ=0.000000D+00 E= 4.369175D-01 MO Center= -4.5D-01, -2.2D-01, -1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 13.922956 8 C py 132 -11.532574 5 C py 432 -9.900146 16 N py 103 8.874034 4 C py 104 8.355553 4 C pz 130 -5.671905 5 C s 169 5.568038 7 C s 45 -5.088606 2 N py 288 -5.022551 11 C pz 102 4.973851 4 C px Vector 135 Occ=0.000000D+00 E= 4.400932D-01 MO Center= 4.1D-01, -2.4D-01, -1.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.251693 7 C s 102 11.602237 4 C px 199 11.108672 8 C px 130 -9.922208 5 C s 259 9.786936 10 C pz 201 9.271783 8 C pz 230 -9.234155 9 C pz 257 8.733472 10 C px 44 -8.408523 2 N px 430 7.607259 16 N s Vector 136 Occ=0.000000D+00 E= 4.425038D-01 MO Center= -5.3D-01, 9.2D-01, 1.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.922954 10 C px 546 8.577903 23 H s 229 8.270532 9 C py 286 -8.247393 11 C px 401 -6.780117 15 O s 199 6.693740 8 C px 102 6.525401 4 C px 228 -6.216870 9 C px 200 -5.708730 8 C py 131 -4.921051 5 C px Vector 137 Occ=0.000000D+00 E= 4.473228D-01 MO Center= 2.2D-01, -3.0D-01, 2.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.481149 10 C px 287 -7.867558 11 C py 103 7.687730 4 C py 169 -5.881682 7 C s 315 -5.840079 12 N px 104 4.888152 4 C pz 228 -4.893253 9 C px 401 4.707294 15 O s 314 4.626865 12 N s 200 -4.572521 8 C py Vector 138 Occ=0.000000D+00 E= 4.496617D-01 MO Center= 4.5D-01, -1.5D-01, 9.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.622183 7 C s 130 -10.730523 5 C s 103 -8.859774 4 C py 133 8.785549 5 C pz 286 8.815508 11 C px 132 8.307938 5 C py 287 8.067384 11 C py 316 7.535793 12 N py 43 7.286529 2 N s 314 -6.837010 12 N s Vector 139 Occ=0.000000D+00 E= 4.590365D-01 MO Center= -6.4D-02, -6.6D-01, 5.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 11.319652 5 C py 169 -11.106884 7 C s 229 8.893949 9 C py 287 8.344195 11 C py 45 8.223752 2 N py 103 -7.665829 4 C py 258 -7.523985 10 C py 14 7.006371 1 O s 257 6.828906 10 C px 315 -6.284825 12 N px Vector 140 Occ=0.000000D+00 E= 4.603580D-01 MO Center= 2.9D-01, -4.3D-01, 7.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 258 7.771755 10 C py 316 -7.119194 12 N py 169 -5.776230 7 C s 401 -5.486749 15 O s 228 5.215771 9 C px 45 5.096613 2 N py 287 -4.758659 11 C py 431 4.766074 16 N px 343 4.654066 13 O s 132 4.491026 5 C py Vector 141 Occ=0.000000D+00 E= 4.643829D-01 MO Center= -7.2D-02, -1.5D-01, 1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 13.358051 5 C py 286 -7.742284 11 C px 44 -7.466771 2 N px 316 -7.323511 12 N py 200 -6.146926 8 C py 104 6.054592 4 C pz 430 -5.976239 16 N s 102 5.894520 4 C px 343 5.828390 13 O s 46 -5.535219 2 N pz Vector 142 Occ=0.000000D+00 E= 4.737357D-01 MO Center= 4.5D-01, 5.4D-02, 2.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 10.350646 15 O s 257 -9.239040 10 C px 169 8.986386 7 C s 546 -8.308932 23 H s 44 7.839176 2 N px 228 7.731692 9 C px 315 7.427958 12 N px 97 -6.405724 4 C s 102 -5.822028 4 C px 286 5.433330 11 C px Vector 143 Occ=0.000000D+00 E= 4.766953D-01 MO Center= -1.6D-02, -5.1D-01, -1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.836487 7 C s 43 10.355257 2 N s 130 -9.714056 5 C s 430 9.474327 16 N s 133 7.324113 5 C pz 252 -6.821434 10 C s 14 -6.656347 1 O s 228 6.162689 9 C px 45 -6.002057 2 N py 287 5.463752 11 C py Vector 144 Occ=0.000000D+00 E= 4.858645D-01 MO Center= -8.7D-02, 1.1D+00, 1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 10.336345 8 C px 200 -9.628102 8 C py 194 8.854405 8 C s 432 8.763189 16 N py 430 8.525528 16 N s 169 7.318012 7 C s 431 -7.240754 16 N px 228 -6.260505 9 C px 546 -5.469324 23 H s 133 5.332738 5 C pz Vector 145 Occ=0.000000D+00 E= 4.966064D-01 MO Center= 5.5D-01, 1.0D-01, 1.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 12.219064 11 C px 102 -9.883141 4 C px 257 -9.297339 10 C px 200 -8.371919 8 C py 229 8.029007 9 C py 258 -7.957087 10 C py 132 7.812827 5 C py 316 7.716149 12 N py 287 6.903537 11 C py 44 6.860324 2 N px Vector 146 Occ=0.000000D+00 E= 5.015543D-01 MO Center= 2.9D-01, 8.8D-02, 2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.387193 7 C s 314 14.660741 12 N s 130 -11.131260 5 C s 43 10.949334 2 N s 372 -8.100633 14 O s 228 8.008102 9 C px 133 7.701742 5 C pz 257 -7.279535 10 C px 343 -6.232398 13 O s 102 5.718340 4 C px Vector 147 Occ=0.000000D+00 E= 5.060101D-01 MO Center= 1.8D-01, -7.3D-01, -1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 24.512971 2 N s 314 13.152001 12 N s 257 -12.026767 10 C px 132 9.181035 5 C py 72 -8.617855 3 O s 229 8.564728 9 C py 287 8.527871 11 C py 315 7.818349 12 N px 343 -7.333001 13 O s 258 -7.289756 10 C py Vector 148 Occ=0.000000D+00 E= 5.155304D-01 MO Center= 3.9D-01, 3.1D-02, 4.0D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 23.859992 12 N s 169 20.475407 7 C s 430 -13.821180 16 N s 43 -13.669795 2 N s 257 -11.147365 10 C px 133 10.894799 5 C pz 200 9.687784 8 C py 130 -9.593037 5 C s 372 -8.816873 14 O s 459 7.983086 17 O s Vector 149 Occ=0.000000D+00 E= 5.305335D-01 MO Center= -1.2D+00, -4.3D-02, -2.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.938493 7 C s 430 15.891253 16 N s 199 14.505873 8 C px 200 -13.880229 8 C py 257 10.876837 10 C px 133 10.080355 5 C pz 431 -9.632510 16 N px 287 -9.120156 11 C py 432 8.679976 16 N py 228 -8.033261 9 C px Vector 150 Occ=0.000000D+00 E= 5.335803D-01 MO Center= 5.8D-01, -7.8D-01, 2.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.104269 2 N s 72 -7.951573 3 O s 316 5.415625 12 N py 430 -5.266174 16 N s 131 5.198191 5 C px 169 -5.175654 7 C s 286 5.182827 11 C px 314 5.102263 12 N s 343 -5.031144 13 O s 223 4.359633 9 C s Vector 151 Occ=0.000000D+00 E= 5.386939D-01 MO Center= -3.1D-01, 9.9D-01, 1.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -14.663132 16 N s 43 14.259345 2 N s 132 8.702437 5 C py 488 8.052996 18 O s 14 -7.518436 1 O s 459 6.266020 17 O s 169 5.810412 7 C s 126 -5.337329 5 C s 402 4.034415 15 O px 372 -3.900469 14 O s Vector 152 Occ=0.000000D+00 E= 5.495725D-01 MO Center= -8.5D-02, -1.5D-01, 5.9D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 24.168710 2 N s 314 -18.049307 12 N s 430 -17.636016 16 N s 169 16.647354 7 C s 257 13.455486 10 C px 103 12.633031 4 C py 372 12.395781 14 O s 102 11.919020 4 C px 401 10.901261 15 O s 14 -10.434243 1 O s Vector 153 Occ=0.000000D+00 E= 5.642891D-01 MO Center= 7.5D-01, 2.8D-01, 4.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 21.650461 12 N s 169 -15.297186 7 C s 430 -14.843919 16 N s 257 -12.887269 10 C px 343 -12.066405 13 O s 126 11.928000 5 C s 199 -9.393141 8 C px 133 -8.262686 5 C pz 102 -7.847527 4 C px 488 7.379456 18 O s Vector 154 Occ=0.000000D+00 E= 5.710394D-01 MO Center= -6.6D-01, 4.1D-01, -6.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 21.908064 16 N s 488 -17.390077 18 O s 314 14.172678 12 N s 43 -11.376236 2 N s 169 -11.321485 7 C s 200 -10.663377 8 C py 281 -9.921592 11 C s 229 8.773893 9 C py 257 -7.836653 10 C px 258 -7.860850 10 C py Vector 155 Occ=0.000000D+00 E= 5.782923D-01 MO Center= -5.6D-01, -9.6D-01, -7.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 33.150184 2 N s 72 -17.131857 3 O s 103 15.011150 4 C py 102 11.752587 4 C px 281 -9.120464 11 C s 44 -8.749902 2 N px 287 -6.455782 11 C py 130 -6.207664 5 C s 488 5.957630 18 O s 227 -5.567590 9 C s Vector 156 Occ=0.000000D+00 E= 5.826525D-01 MO Center= -1.2D-01, 4.3D-01, -2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 26.797034 16 N s 199 14.819049 8 C px 200 -13.526949 8 C py 169 12.470437 7 C s 488 -11.261615 18 O s 257 9.777171 10 C px 130 -8.431087 5 C s 223 -8.032713 9 C s 431 -7.641843 16 N px 459 -6.325121 17 O s Vector 157 Occ=0.000000D+00 E= 5.912990D-01 MO Center= 3.6D-01, -1.9D-01, -1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 25.773546 16 N s 459 -12.714742 17 O s 372 -12.494838 14 O s 169 11.522839 7 C s 14 -11.171823 1 O s 72 10.302107 3 O s 200 -9.916688 8 C py 316 -9.965273 12 N py 343 9.860959 13 O s 126 -8.756940 5 C s Vector 158 Occ=0.000000D+00 E= 5.991967D-01 MO Center= -6.3D-01, 1.4D-01, -6.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.817470 7 C s 459 -20.704513 17 O s 133 15.040992 5 C pz 430 12.248797 16 N s 431 12.112803 16 N px 14 -11.552545 1 O s 488 10.522173 18 O s 432 10.457496 16 N py 257 -10.295899 10 C px 343 -9.629319 13 O s Vector 159 Occ=0.000000D+00 E= 6.027774D-01 MO Center= -6.5D-01, -2.9D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.661106 18 O s 72 9.783602 3 O s 430 -8.271853 16 N s 314 -6.427861 12 N s 431 5.959779 16 N px 194 5.739637 8 C s 43 -5.601621 2 N s 223 5.047216 9 C s 343 4.897143 13 O s 126 4.743724 5 C s Vector 160 Occ=0.000000D+00 E= 6.068583D-01 MO Center= 2.0D-01, -2.0D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.985182 7 C s 430 18.629760 16 N s 126 14.988528 5 C s 43 13.929153 2 N s 314 -13.157331 12 N s 130 -12.888972 5 C s 343 10.998145 13 O s 257 10.610332 10 C px 133 9.438780 5 C pz 199 9.373627 8 C px Vector 161 Occ=0.000000D+00 E= 6.158100D-01 MO Center= -5.2D-01, -3.8D-01, -9.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 12.780640 2 N px 132 -12.453888 5 C py 286 12.392509 11 C px 343 -11.560317 13 O s 316 11.023061 12 N py 169 10.835716 7 C s 14 -10.638877 1 O s 72 10.539927 3 O s 430 8.285967 16 N s 257 -7.328556 10 C px Vector 162 Occ=0.000000D+00 E= 6.212601D-01 MO Center= 6.7D-01, 1.8D-01, 4.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 20.144664 12 N py 459 -19.300244 17 O s 372 18.965008 14 O s 343 -17.026584 13 O s 430 14.159053 16 N s 258 -11.517514 10 C py 200 -10.952227 8 C py 132 10.681666 5 C py 103 -10.490659 4 C py 14 9.943887 1 O s Vector 163 Occ=0.000000D+00 E= 6.381699D-01 MO Center= -4.5D-01, -9.9D-01, -4.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 19.238824 1 O s 44 -17.728789 2 N px 72 -17.717022 3 O s 45 8.486536 2 N py 132 8.474672 5 C py 286 -8.058311 11 C px 316 -7.924218 12 N py 430 -7.897481 16 N s 46 -7.317299 2 N pz 343 6.478397 13 O s Vector 164 Occ=0.000000D+00 E= 6.406672D-01 MO Center= -9.4D-02, -2.1D-01, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.077726 7 C s 72 -7.305451 3 O s 257 6.962873 10 C px 430 6.424721 16 N s 43 6.355955 2 N s 488 -6.379374 18 O s 199 5.825999 8 C px 126 -5.775841 5 C s 314 -5.539467 12 N s 223 5.432869 9 C s Vector 165 Occ=0.000000D+00 E= 6.455258D-01 MO Center= 2.0D-01, 3.4D-01, -7.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 16.923467 18 O s 459 -15.574756 17 O s 372 -14.460965 14 O s 431 12.401773 16 N px 316 -12.238649 12 N py 343 10.597615 13 O s 228 9.424327 9 C px 432 8.836771 16 N py 169 -7.912808 7 C s 433 7.463577 16 N pz Vector 166 Occ=0.000000D+00 E= 6.573120D-01 MO Center= 4.9D-02, -6.0D-01, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.700295 7 C s 72 -11.617113 3 O s 43 10.494528 2 N s 133 10.373421 5 C pz 102 10.236863 4 C px 316 -10.232599 12 N py 44 -9.883573 2 N px 372 -8.288685 14 O s 130 -8.037155 5 C s 343 7.981442 13 O s Vector 167 Occ=0.000000D+00 E= 6.645594D-01 MO Center= -1.0D+00, -2.4D-01, -1.3D+00, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.009782 7 C s 43 -10.281254 2 N s 430 -9.122735 16 N s 459 8.846902 17 O s 165 8.286809 7 C s 252 -7.281989 10 C s 103 -7.117946 4 C py 200 6.671131 8 C py 431 -5.187782 16 N px 194 5.049514 8 C s Vector 168 Occ=0.000000D+00 E= 6.661929D-01 MO Center= -1.0D+00, -1.9D-01, -6.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -13.661415 4 C s 43 13.358914 2 N s 14 -10.532062 1 O s 488 -10.276548 18 O s 459 9.192806 17 O s 431 -8.999899 16 N px 132 -7.665216 5 C py 44 7.523033 2 N px 194 6.678492 8 C s 103 5.886013 4 C py Vector 169 Occ=0.000000D+00 E= 6.750546D-01 MO Center= -7.1D-01, 2.7D-01, -1.5D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.259046 7 C s 165 10.666818 7 C s 133 8.558953 5 C pz 223 -8.365987 9 C s 194 7.033887 8 C s 130 -6.787852 5 C s 459 6.655801 17 O s 431 -6.524540 16 N px 488 -5.976657 18 O s 14 5.146809 1 O s Vector 170 Occ=0.000000D+00 E= 6.772074D-01 MO Center= -6.4D-01, -1.5D-01, -1.1D+00, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.955243 7 C s 133 7.848095 5 C pz 130 -7.541193 5 C s 430 7.280537 16 N s 199 5.505327 8 C px 459 -5.029677 17 O s 165 4.880917 7 C s 72 -4.805263 3 O s 44 -4.757157 2 N px 194 -4.745558 8 C s Vector 171 Occ=0.000000D+00 E= 6.871474D-01 MO Center= 4.7D-01, 4.7D-01, -1.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -8.689656 10 C s 194 7.921295 8 C s 430 -7.487453 16 N s 314 5.805203 12 N s 131 4.198700 5 C px 126 -4.063758 5 C s 315 -4.031657 12 N px 223 3.422776 9 C s 281 -3.354179 11 C s 432 3.335486 16 N py Vector 172 Occ=0.000000D+00 E= 6.904037D-01 MO Center= -3.7D-01, 2.2D-01, -5.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 13.146528 16 N s 316 11.989536 12 N py 286 10.857615 11 C px 44 10.678041 2 N px 72 10.421128 3 O s 343 -10.025664 13 O s 488 -9.709437 18 O s 14 -8.418231 1 O s 199 7.646647 8 C px 372 7.389359 14 O s Vector 173 Occ=0.000000D+00 E= 6.945301D-01 MO Center= -4.1D-01, 7.1D-01, -4.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.655055 7 C s 130 -10.521551 5 C s 430 10.092877 16 N s 199 9.572320 8 C px 431 -9.159987 16 N px 488 -9.035442 18 O s 102 8.595813 4 C px 72 -8.264894 3 O s 314 8.250302 12 N s 133 7.684041 5 C pz Vector 174 Occ=0.000000D+00 E= 7.077473D-01 MO Center= 1.7D-02, 3.7D-01, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.635309 12 N s 126 6.868577 5 C s 252 -6.197995 10 C s 432 5.133089 16 N py 343 -5.106033 13 O s 194 4.949767 8 C s 229 4.601688 9 C py 43 -4.515656 2 N s 165 -4.168241 7 C s 459 -3.640311 17 O s Vector 175 Occ=0.000000D+00 E= 7.186898D-01 MO Center= -1.3D-01, 1.3D-01, -1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -9.782214 12 N s 257 9.087430 10 C px 252 8.953872 10 C s 194 8.240492 8 C s 132 7.509540 5 C py 199 7.010128 8 C px 372 6.504147 14 O s 228 -6.420065 9 C px 126 -6.342784 5 C s 223 -6.311036 9 C s Vector 176 Occ=0.000000D+00 E= 7.287059D-01 MO Center= -2.6D-01, -1.4D-01, -6.6D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.381728 7 C s 126 -14.508669 5 C s 130 -12.414338 5 C s 165 12.387908 7 C s 133 8.917801 5 C pz 97 8.370014 4 C s 102 7.861047 4 C px 316 -6.126545 12 N py 172 5.999709 7 C pz 314 -5.570134 12 N s Vector 177 Occ=0.000000D+00 E= 7.317232D-01 MO Center= 2.1D-01, 2.0D-01, 1.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.566555 12 N s 546 7.358019 23 H s 252 -7.168416 10 C s 459 -4.686351 17 O s 372 -4.489974 14 O s 401 -4.213423 15 O s 44 -3.803245 2 N px 343 -3.805881 13 O s 431 3.758227 16 N px 126 3.681809 5 C s Vector 178 Occ=0.000000D+00 E= 7.395020D-01 MO Center= -2.8D-01, -1.2D-01, -6.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.021243 7 C s 130 -11.172622 5 C s 43 9.805875 2 N s 133 9.127558 5 C pz 165 6.924750 7 C s 430 6.923110 16 N s 172 6.271147 7 C pz 198 -6.146055 8 C s 316 5.612253 12 N py 459 -5.629829 17 O s Vector 179 Occ=0.000000D+00 E= 7.481884D-01 MO Center= -1.7D-01, 1.7D-01, 2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.363119 5 C s 252 11.803758 10 C s 281 -9.154750 11 C s 131 -8.665051 5 C px 546 -7.714153 23 H s 314 -7.296273 12 N s 287 6.181701 11 C py 194 -5.954117 8 C s 430 5.726468 16 N s 343 5.691795 13 O s Vector 180 Occ=0.000000D+00 E= 7.589827D-01 MO Center= -3.3D-02, 8.3D-01, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 12.849172 23 H s 401 -10.235277 15 O s 200 10.008979 8 C py 223 8.626168 9 C s 169 6.408126 7 C s 316 -6.091993 12 N py 372 -5.308352 14 O s 130 -5.147158 5 C s 194 5.149791 8 C s 132 -5.043845 5 C py Vector 181 Occ=0.000000D+00 E= 7.695747D-01 MO Center= -1.1D+00, -1.1D-01, -1.7D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.094950 7 C s 165 10.858820 7 C s 130 -9.072081 5 C s 131 8.094075 5 C px 286 6.656329 11 C px 516 -5.585174 20 H s 257 -5.261309 10 C px 506 -5.228787 19 H s 172 4.638851 7 C pz 526 -4.636026 21 H s Vector 182 Occ=0.000000D+00 E= 7.800761D-01 MO Center= 4.3D-02, -7.5D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.931498 7 C s 130 -13.673773 5 C s 43 12.535401 2 N s 430 10.003578 16 N s 133 9.611369 5 C pz 287 -8.334632 11 C py 546 -7.524054 23 H s 102 6.926507 4 C px 536 -6.854064 22 H s 199 6.544067 8 C px Vector 183 Occ=0.000000D+00 E= 8.007691D-01 MO Center= 5.6D-02, -3.4D-01, 3.7D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.296350 9 C s 169 9.025576 7 C s 401 -6.621686 15 O s 131 -6.505776 5 C px 281 5.387925 11 C s 252 -5.058445 10 C s 133 4.707864 5 C pz 43 4.254436 2 N s 165 4.255630 7 C s 126 3.853981 5 C s Vector 184 Occ=0.000000D+00 E= 8.075868D-01 MO Center= 2.6D-01, -2.2D-01, 5.5D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.073944 7 C s 130 -15.844025 5 C s 43 12.735176 2 N s 102 10.878597 4 C px 133 10.681837 5 C pz 199 8.318243 8 C px 72 -6.774868 3 O s 281 -6.478476 11 C s 430 6.224386 16 N s 198 -6.071619 8 C s Vector 185 Occ=0.000000D+00 E= 8.109498D-01 MO Center= -1.2D-01, -4.7D-01, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.985255 4 C s 43 -13.920077 2 N s 430 12.916511 16 N s 252 -11.470344 10 C s 314 9.855300 12 N s 223 9.244164 9 C s 194 -8.970687 8 C s 401 -6.769611 15 O s 488 -6.384621 18 O s 546 6.391182 23 H s Vector 186 Occ=0.000000D+00 E= 8.272510D-01 MO Center= -2.5D-01, 6.3D-03, -2.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.601737 16 N s 169 12.612977 7 C s 165 9.955025 7 C s 194 -9.901023 8 C s 130 -8.015657 5 C s 199 6.710739 8 C px 102 5.621646 4 C px 223 4.831970 9 C s 133 4.577406 5 C pz 129 4.384914 5 C pz Vector 187 Occ=0.000000D+00 E= 8.375440D-01 MO Center= 4.6D-01, 2.8D-01, 5.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.282422 9 C s 310 -7.505772 12 N s 195 -6.552801 8 C px 97 -6.166665 4 C s 430 -6.078198 16 N s 194 -6.031312 8 C s 224 -5.370240 9 C px 229 5.142852 9 C py 165 4.844621 7 C s 257 4.631461 10 C px Vector 188 Occ=0.000000D+00 E= 8.479783D-01 MO Center= 2.7D-01, -6.4D-01, 2.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 17.537869 10 C s 43 -12.346089 2 N s 130 11.727253 5 C s 169 -11.110138 7 C s 314 -9.478195 12 N s 223 -7.147672 9 C s 281 -7.002196 11 C s 97 6.783356 4 C s 165 -6.183395 7 C s 133 -5.805840 5 C pz Vector 189 Occ=0.000000D+00 E= 8.497389D-01 MO Center= 4.0D-01, 3.0D-01, 2.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 9.729494 7 C s 169 7.552533 7 C s 430 6.992216 16 N s 314 -6.253058 12 N s 546 5.921967 23 H s 194 -5.336340 8 C s 199 5.277687 8 C px 130 -5.251184 5 C s 401 -4.975084 15 O s 126 -4.865269 5 C s Vector 190 Occ=0.000000D+00 E= 8.682947D-01 MO Center= 5.7D-01, -3.2D-01, 2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.262663 9 C s 194 -9.933559 8 C s 39 -6.640304 2 N s 430 6.452599 16 N s 97 6.394753 4 C s 310 5.996567 12 N s 488 -4.846860 18 O s 546 4.358451 23 H s 281 -4.080672 11 C s 130 -3.981239 5 C s Vector 191 Occ=0.000000D+00 E= 8.710903D-01 MO Center= 1.8D-01, 8.0D-01, 1.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 7.475423 23 H s 223 -5.691504 9 C s 401 -5.695464 15 O s 165 5.313125 7 C s 314 5.074945 12 N s 194 -4.565991 8 C s 281 4.264321 11 C s 430 4.212190 16 N s 254 3.877273 10 C py 257 -3.725728 10 C px Vector 192 Occ=0.000000D+00 E= 8.839592D-01 MO Center= -4.3D-01, -3.1D-01, -3.0D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.967722 4 C s 126 -11.714980 5 C s 169 10.898003 7 C s 165 10.548171 7 C s 223 -10.223821 9 C s 194 8.231611 8 C s 133 6.820441 5 C pz 43 -5.329707 2 N s 282 4.584829 11 C px 401 4.156840 15 O s Vector 193 Occ=0.000000D+00 E= 8.860915D-01 MO Center= -6.6D-01, 2.5D-01, -4.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 9.042096 7 C s 426 -8.819826 16 N s 43 7.538575 2 N s 252 6.695827 10 C s 130 -6.114180 5 C s 97 -5.429507 4 C s 126 -5.153326 5 C s 430 4.915342 16 N s 223 -4.710701 9 C s 194 4.178124 8 C s Vector 194 Occ=0.000000D+00 E= 8.924919D-01 MO Center= -1.2D-02, -2.5D-01, 1.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 7.949704 23 H s 98 -7.069861 4 C px 281 6.876405 11 C s 128 6.399891 5 C py 195 6.360774 8 C px 401 -6.016361 15 O s 430 5.942832 16 N s 223 -5.580862 9 C s 39 -5.548763 2 N s 426 5.216739 16 N s Vector 195 Occ=0.000000D+00 E= 9.062905D-01 MO Center= -3.5D-01, 1.6D-01, -1.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.985614 11 C s 97 -9.124316 4 C s 254 5.052327 10 C py 165 -4.782581 7 C s 426 -4.175073 16 N s 45 3.978067 2 N py 225 3.882693 9 C py 132 3.592544 5 C py 196 -3.538877 8 C py 224 -3.500426 9 C px Vector 196 Occ=0.000000D+00 E= 9.119463D-01 MO Center= 3.2D-01, 3.5D-01, 2.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.147004 11 C s 257 6.288924 10 C px 224 -6.239349 9 C px 254 5.923996 10 C py 252 -5.660818 10 C s 546 5.025446 23 H s 199 4.858543 8 C px 228 -4.797220 9 C px 283 4.394132 11 C py 195 -4.151655 8 C px Vector 197 Occ=0.000000D+00 E= 9.206259D-01 MO Center= 6.1D-02, -1.3D-01, -4.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 22.601553 11 C s 252 -14.022691 10 C s 97 -11.033331 4 C s 98 -8.800276 4 C px 401 7.056825 15 O s 546 -7.065774 23 H s 430 -6.334588 16 N s 43 -6.252132 2 N s 102 -5.032571 4 C px 199 -4.703438 8 C px Vector 198 Occ=0.000000D+00 E= 9.325982D-01 MO Center= -5.0D-01, 5.4D-01, -4.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.699049 7 C s 194 -10.473029 8 C s 169 -9.603909 7 C s 223 8.827523 9 C s 401 -6.349190 15 O s 546 5.590976 23 H s 459 -5.106794 17 O s 130 4.669417 5 C s 97 -4.454320 4 C s 129 4.405190 5 C pz Vector 199 Occ=0.000000D+00 E= 9.591086D-01 MO Center= 4.1D-02, -2.0D-01, 2.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.671156 16 N s 39 5.529953 2 N s 401 -5.365293 15 O s 225 5.121040 9 C py 430 4.824628 16 N s 252 4.508024 10 C s 43 4.354849 2 N s 196 -3.918647 8 C py 253 -3.541486 10 C px 194 -3.408423 8 C s Vector 200 Occ=0.000000D+00 E= 9.672721D-01 MO Center= -1.3D-01, -4.3D-01, -3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.739328 7 C s 133 9.167614 5 C pz 39 7.061611 2 N s 130 -6.090233 5 C s 281 -5.046051 11 C s 310 5.034121 12 N s 401 -4.865954 15 O s 199 4.731207 8 C px 43 4.493707 2 N s 99 4.515682 4 C py Vector 201 Occ=0.000000D+00 E= 9.847569D-01 MO Center= 1.1D+00, -6.4D-02, 3.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.467524 7 C s 133 3.631669 5 C pz 259 3.402944 10 C pz 223 -3.278167 9 C s 317 -2.969604 12 N pz 316 -2.874602 12 N py 102 2.689308 4 C px 103 2.542125 4 C py 426 2.466208 16 N s 281 -2.248690 11 C s Vector 202 Occ=0.000000D+00 E= 9.908272D-01 MO Center= -1.0D+00, -5.3D-02, -6.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 -3.928369 8 C py 132 3.644333 5 C py 201 2.873642 8 C pz 104 -2.844801 4 C pz 401 2.656755 15 O s 252 -2.625582 10 C s 196 2.359143 8 C py 432 2.369557 16 N py 103 -2.268044 4 C py 310 2.073653 12 N s Vector 203 Occ=0.000000D+00 E= 9.994395D-01 MO Center= -7.3D-01, -6.3D-02, -5.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.575784 10 C s 310 -4.293768 12 N s 254 4.047020 10 C py 201 3.967334 8 C pz 223 -3.940499 9 C s 104 -3.824742 4 C pz 257 3.563535 10 C px 102 3.315843 4 C px 286 -3.029478 11 C px 44 -3.011307 2 N px Vector 204 Occ=0.000000D+00 E= 1.015060D+00 MO Center= -2.8D-01, 3.1D-02, -5.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.989278 10 C s 225 5.820225 9 C py 401 -5.779643 15 O s 97 5.725945 4 C s 281 -5.058326 11 C s 430 4.972872 16 N s 310 -4.663982 12 N s 39 -4.180527 2 N s 196 -4.066714 8 C py 223 3.118123 9 C s Vector 205 Occ=0.000000D+00 E= 1.023902D+00 MO Center= 8.0D-03, -3.9D-01, -2.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.368519 8 C s 426 -6.611998 16 N s 43 6.115513 2 N s 314 -6.034925 12 N s 310 -5.493460 12 N s 126 -5.415329 5 C s 281 4.414960 11 C s 98 -4.335837 4 C px 132 4.273176 5 C py 253 4.256345 10 C px Vector 206 Occ=0.000000D+00 E= 1.033501D+00 MO Center= 6.1D-01, 1.3D-01, 2.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.268449 9 C s 254 -7.716422 10 C py 252 -7.489078 10 C s 126 -7.247811 5 C s 224 4.298711 9 C px 282 -3.978697 11 C px 431 3.686731 16 N px 401 -3.406680 15 O s 314 3.269629 12 N s 228 3.237822 9 C px Vector 207 Occ=0.000000D+00 E= 1.048332D+00 MO Center= 1.4D+00, 2.4D-01, 4.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.587513 5 C s 310 -8.600401 12 N s 314 7.615825 12 N s 254 -5.416559 10 C py 165 -4.896232 7 C s 253 4.734332 10 C px 311 4.744833 12 N px 252 4.684089 10 C s 196 4.624162 8 C py 225 -4.499138 9 C py Vector 208 Occ=0.000000D+00 E= 1.049398D+00 MO Center= -1.0D+00, -8.0D-01, -6.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.599705 2 N s 126 10.099088 5 C s 39 -6.672098 2 N s 430 -5.467195 16 N s 223 -4.808744 9 C s 99 -4.720909 4 C py 14 -4.367026 1 O s 195 4.161443 8 C px 97 4.122891 4 C s 41 -3.656445 2 N py Vector 209 Occ=0.000000D+00 E= 1.058403D+00 MO Center= -1.4D-01, 3.9D-01, 3.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.547859 5 C s 252 -11.914983 10 C s 430 10.439160 16 N s 194 -8.008338 8 C s 225 -5.627606 9 C py 97 -5.425687 4 C s 459 -5.250527 17 O s 99 -4.848504 4 C py 228 4.719125 9 C px 314 -4.578467 12 N s Vector 210 Occ=0.000000D+00 E= 1.070320D+00 MO Center= 9.4D-02, -2.7D-02, -1.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.581556 5 C s 281 -7.272951 11 C s 169 -7.232855 7 C s 165 -5.732996 7 C s 130 5.128597 5 C s 224 5.013486 9 C px 43 -4.616419 2 N s 97 -4.588942 4 C s 254 -4.496023 10 C py 133 -4.451557 5 C pz Vector 211 Occ=0.000000D+00 E= 1.082662D+00 MO Center= 8.7D-02, 1.6D-01, -1.9D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.461958 8 C s 426 -7.530406 16 N s 165 5.964635 7 C s 223 -5.253735 9 C s 196 4.638266 8 C py 253 -4.645789 10 C px 126 -4.493910 5 C s 169 4.494220 7 C s 310 4.199188 12 N s 431 -3.991123 16 N px Vector 212 Occ=0.000000D+00 E= 1.106354D+00 MO Center= 3.1D-01, 1.1D+00, 1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.060388 5 C s 224 11.309621 9 C px 194 10.988089 8 C s 169 -8.104684 7 C s 426 -8.079081 16 N s 252 -7.761438 10 C s 196 7.472243 8 C py 254 -6.062647 10 C py 430 -5.589291 16 N s 165 -5.438059 7 C s Vector 213 Occ=0.000000D+00 E= 1.116902D+00 MO Center= 1.9D-01, -1.1D-01, 1.4D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.898333 11 C s 97 -6.191563 4 C s 310 -5.821365 12 N s 252 -5.687869 10 C s 253 5.480547 10 C px 43 5.345259 2 N s 194 -4.989394 8 C s 223 4.882114 9 C s 430 -4.579892 16 N s 165 4.404720 7 C s Vector 214 Occ=0.000000D+00 E= 1.124124D+00 MO Center= 1.5D-01, 3.9D-02, 4.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.022961 5 C s 169 -8.118904 7 C s 194 -7.626107 8 C s 43 -7.175950 2 N s 99 -6.186267 4 C py 130 4.975709 5 C s 254 4.951612 10 C py 283 4.726063 11 C py 224 -4.095457 9 C px 282 3.635052 11 C px Vector 215 Occ=0.000000D+00 E= 1.145148D+00 MO Center= -4.4D-01, -4.3D-01, -3.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.269095 9 C s 252 -10.410824 10 C s 126 -9.510725 5 C s 97 -9.052977 4 C s 281 8.764129 11 C s 253 8.690742 10 C px 430 6.809104 16 N s 43 -5.680225 2 N s 132 -5.333539 5 C py 39 5.256611 2 N s Vector 216 Occ=0.000000D+00 E= 1.154528D+00 MO Center= 4.4D-01, -1.3D-01, 5.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -11.450138 8 C s 126 10.882938 5 C s 97 -9.533594 4 C s 281 8.706401 11 C s 223 6.603972 9 C s 253 5.292538 10 C px 43 -4.878572 2 N s 282 -4.424514 11 C px 196 4.309857 8 C py 225 -3.945425 9 C py Vector 217 Occ=0.000000D+00 E= 1.160808D+00 MO Center= -4.2D-01, -4.5D-01, -4.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.862982 5 C s 310 8.692633 12 N s 252 -8.400956 10 C s 43 5.656202 2 N s 196 5.507061 8 C py 39 -5.464258 2 N s 253 -4.663441 10 C px 131 -4.463162 5 C px 99 -3.704893 4 C py 224 3.319805 9 C px Vector 218 Occ=0.000000D+00 E= 1.173309D+00 MO Center= -3.0D-01, -2.6D-02, -3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.404266 5 C s 426 -5.379187 16 N s 169 5.296768 7 C s 194 -5.091791 8 C s 224 -4.780286 9 C px 310 -4.160661 12 N s 195 -4.072362 8 C px 200 2.915234 8 C py 132 -2.882651 5 C py 196 2.650107 8 C py Vector 219 Occ=0.000000D+00 E= 1.175127D+00 MO Center= 1.5D+00, -2.4D-01, 4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 8.086802 10 C s 430 -4.849320 16 N s 343 -4.742801 13 O s 311 3.496461 12 N px 314 3.263870 12 N s 372 -3.210628 14 O s 281 -3.074188 11 C s 286 2.620252 11 C px 488 2.507297 18 O s 310 2.385610 12 N s Vector 220 Occ=0.000000D+00 E= 1.185574D+00 MO Center= -4.1D-01, 6.4D-02, -4.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.318413 9 C s 281 11.589662 11 C s 252 -11.398047 10 C s 97 -9.629706 4 C s 126 9.492874 5 C s 165 9.325781 7 C s 253 7.997210 10 C px 225 -7.106946 9 C py 194 -6.660879 8 C s 169 6.393973 7 C s Vector 221 Occ=0.000000D+00 E= 1.187664D+00 MO Center= -4.6D-01, -3.5D-01, -2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -7.458152 16 N s 126 6.876524 5 C s 39 -5.519182 2 N s 127 5.207006 5 C px 195 -5.220940 8 C px 401 4.802846 15 O s 196 4.672407 8 C py 252 -4.275231 10 C s 165 -3.665435 7 C s 14 3.556334 1 O s Vector 222 Occ=0.000000D+00 E= 1.192355D+00 MO Center= -5.9D-01, 1.3D+00, 1.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.336972 5 C s 97 -8.318461 4 C s 426 -6.920918 16 N s 459 6.695273 17 O s 281 5.129766 11 C s 99 -4.469732 4 C py 430 -4.296629 16 N s 401 -4.103842 15 O s 252 -3.965051 10 C s 196 3.847095 8 C py Vector 223 Occ=0.000000D+00 E= 1.199281D+00 MO Center= -7.5D-03, -1.6D+00, -9.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.092036 7 C s 165 4.828356 7 C s 194 -4.194318 8 C s 281 3.500225 11 C s 310 -3.452915 12 N s 126 -3.383319 5 C s 223 3.362581 9 C s 343 3.320374 13 O s 430 -3.312658 16 N s 43 3.093128 2 N s Vector 224 Occ=0.000000D+00 E= 1.206405D+00 MO Center= -1.8D-01, 3.0D-02, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.766146 11 C s 252 -7.300905 10 C s 223 6.936917 9 C s 194 -5.425156 8 C s 253 5.424814 10 C px 283 3.864401 11 C py 39 -3.466808 2 N s 225 -3.298463 9 C py 43 -3.236759 2 N s 126 2.923892 5 C s Vector 225 Occ=0.000000D+00 E= 1.209649D+00 MO Center= 6.4D-01, -1.4D+00, 6.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.807892 5 C s 97 -5.612835 4 C s 165 -3.699390 7 C s 43 -3.586510 2 N s 194 3.081632 8 C s 223 -2.929653 9 C s 169 -2.843871 7 C s 257 2.657052 10 C px 228 -2.566582 9 C px 104 -2.407095 4 C pz Vector 226 Occ=0.000000D+00 E= 1.213999D+00 MO Center= 5.3D-02, 1.3D-01, 2.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.549936 7 C s 39 -6.415183 2 N s 426 5.941841 16 N s 165 5.322730 7 C s 132 5.114076 5 C py 99 -5.082002 4 C py 223 4.572960 9 C s 130 -4.384611 5 C s 133 4.228691 5 C pz 281 4.249511 11 C s Vector 227 Occ=0.000000D+00 E= 1.226914D+00 MO Center= -6.1D-01, -8.4D-01, -4.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.673709 2 N s 72 -7.983247 3 O s 39 6.821760 2 N s 165 -6.295434 7 C s 103 5.644910 4 C py 194 -5.556473 8 C s 281 5.488691 11 C s 287 -5.078002 11 C py 314 4.185258 12 N s 132 -4.104600 5 C py Vector 228 Occ=0.000000D+00 E= 1.228750D+00 MO Center= 6.2D-01, 1.2D+00, 3.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.621085 9 C s 252 -6.209120 10 C s 194 -5.124975 8 C s 126 4.878436 5 C s 253 4.875765 10 C px 310 -4.670457 12 N s 97 -4.341884 4 C s 225 -3.929428 9 C py 201 -3.634592 8 C pz 314 -3.475929 12 N s Vector 229 Occ=0.000000D+00 E= 1.232111D+00 MO Center= 9.5D-01, 4.2D-01, 2.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.070739 7 C s 372 -4.919620 14 O s 169 4.254001 7 C s 194 3.679322 8 C s 316 -3.623664 12 N py 312 -3.446003 12 N py 426 -3.349142 16 N s 14 3.210553 1 O s 310 2.947504 12 N s 126 -2.857545 5 C s Vector 230 Occ=0.000000D+00 E= 1.239045D+00 MO Center= -4.9D-02, 8.0D-01, 2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 11.764179 16 N s 314 6.628516 12 N s 488 -5.529390 18 O s 200 -5.459072 8 C py 169 5.374560 7 C s 281 5.096382 11 C s 343 -4.372800 13 O s 459 -4.341724 17 O s 126 4.101785 5 C s 401 -3.974703 15 O s Vector 231 Occ=0.000000D+00 E= 1.241272D+00 MO Center= 6.3D-01, 4.4D-01, 3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 16.145774 10 C s 281 -10.865773 11 C s 283 -6.543828 11 C py 253 -6.157851 10 C px 39 6.019718 2 N s 225 4.814757 9 C py 99 4.599184 4 C py 546 -4.419952 23 H s 195 -4.123520 8 C px 430 4.022266 16 N s Vector 232 Occ=0.000000D+00 E= 1.249963D+00 MO Center= 3.6D-02, 2.6D-01, 9.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.992111 5 C s 281 6.531779 11 C s 97 -5.728321 4 C s 194 -5.068846 8 C s 99 -4.659357 4 C py 426 4.309524 16 N s 253 4.184564 10 C px 223 4.038908 9 C s 310 -3.847210 12 N s 132 3.509456 5 C py Vector 233 Occ=0.000000D+00 E= 1.257646D+00 MO Center= -6.8D-01, -5.2D-01, -3.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.703316 8 C s 14 7.000627 1 O s 43 -6.880907 2 N s 97 6.479075 4 C s 281 -6.384889 11 C s 126 -5.812821 5 C s 252 -5.541679 10 C s 310 5.313922 12 N s 314 4.648462 12 N s 169 4.607487 7 C s Vector 234 Occ=0.000000D+00 E= 1.260910D+00 MO Center= 3.2D-01, 2.5D-01, 1.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.139754 9 C s 194 -10.809268 8 C s 169 -7.132680 7 C s 372 -5.715840 14 O s 126 5.385148 5 C s 97 -5.329076 4 C s 459 -5.216912 17 O s 253 5.024396 10 C px 165 -4.861858 7 C s 195 -4.791724 8 C px Vector 235 Occ=0.000000D+00 E= 1.264776D+00 MO Center= 6.8D-01, 7.2D-03, 6.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.433821 8 C s 314 7.672134 12 N s 372 -7.525538 14 O s 43 -6.946744 2 N s 223 -6.928300 9 C s 310 5.394325 12 N s 72 5.187360 3 O s 426 -4.362071 16 N s 224 4.079110 9 C px 257 -3.560786 10 C px Vector 236 Occ=0.000000D+00 E= 1.269553D+00 MO Center= -6.1D-01, 5.0D-01, 6.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -8.665718 18 O s 72 8.581621 3 O s 431 -6.249319 16 N px 44 6.092942 2 N px 169 -5.816796 7 C s 223 5.626096 9 C s 343 -5.192992 13 O s 372 5.175290 14 O s 316 5.094853 12 N py 14 -5.007263 1 O s Vector 237 Occ=0.000000D+00 E= 1.282953D+00 MO Center= -3.6D-01, -5.8D-01, -3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.563132 10 C s 430 7.429532 16 N s 169 6.614076 7 C s 223 -6.354476 9 C s 97 -6.235112 4 C s 195 5.719041 8 C px 488 -5.502733 18 O s 130 -5.375355 5 C s 199 5.210162 8 C px 426 5.207139 16 N s Vector 238 Occ=0.000000D+00 E= 1.288090D+00 MO Center= -4.5D-01, -3.6D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.096283 17 O s 43 8.264243 2 N s 39 8.003813 2 N s 488 -8.035260 18 O s 14 -7.374058 1 O s 372 -7.182656 14 O s 431 -6.985646 16 N px 252 6.451291 10 C s 343 6.371203 13 O s 316 -6.272660 12 N py Vector 239 Occ=0.000000D+00 E= 1.290472D+00 MO Center= -1.1D-01, -5.5D-01, -1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.866841 5 C s 314 6.972629 12 N s 43 -6.605279 2 N s 372 -5.965709 14 O s 459 5.805118 17 O s 194 -5.544291 8 C s 97 -5.240773 4 C s 432 -4.614331 16 N py 131 -4.548456 5 C px 252 4.366030 10 C s Vector 240 Occ=0.000000D+00 E= 1.298734D+00 MO Center= -2.4D-01, -2.9D-01, -1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 9.691508 12 N s 169 9.578402 7 C s 72 8.117415 3 O s 343 -7.278845 13 O s 97 7.017063 4 C s 281 -6.334577 11 C s 14 -6.276982 1 O s 44 5.759135 2 N px 488 5.368387 18 O s 310 5.169193 12 N s Vector 241 Occ=0.000000D+00 E= 1.302743D+00 MO Center= -5.5D-01, -6.9D-01, -5.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.202545 5 C s 165 -9.660004 7 C s 169 -8.923018 7 C s 314 -7.184590 12 N s 343 6.169077 13 O s 43 6.092566 2 N s 133 -4.472106 5 C pz 257 4.301735 10 C px 130 4.034581 5 C s 103 3.734093 4 C py Vector 242 Occ=0.000000D+00 E= 1.312026D+00 MO Center= 2.0D-01, 3.9D-01, 1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.675115 8 C s 281 -9.141074 11 C s 343 8.026180 13 O s 223 -7.326763 9 C s 252 5.839811 10 C s 314 -4.592147 12 N s 283 -4.444281 11 C py 316 -4.376335 12 N py 195 4.101633 8 C px 224 3.997471 9 C px Vector 243 Occ=0.000000D+00 E= 1.318890D+00 MO Center= -1.0D+00, 6.0D-01, -3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.143666 17 O s 488 -7.832045 18 O s 223 -7.217152 9 C s 126 -6.815514 5 C s 314 6.455638 12 N s 430 -6.266131 16 N s 397 5.048964 15 O s 257 -4.859704 10 C px 97 4.796730 4 C s 194 4.795368 8 C s Vector 244 Occ=0.000000D+00 E= 1.333583D+00 MO Center= 1.0D-01, 1.9D-01, -6.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 21.751325 11 C s 169 12.694649 7 C s 252 -8.543722 10 C s 72 7.726791 3 O s 343 7.422639 13 O s 314 -7.105343 12 N s 430 6.941593 16 N s 133 6.750407 5 C pz 223 -6.575079 9 C s 283 6.307784 11 C py Vector 245 Occ=0.000000D+00 E= 1.338839D+00 MO Center= 3.0D-01, -1.5D-02, 5.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 17.719674 4 C s 43 -13.119207 2 N s 254 12.987954 10 C py 223 -9.406999 9 C s 224 -8.816398 9 C px 282 8.794892 11 C px 14 8.255480 1 O s 169 -6.204434 7 C s 194 -6.183362 8 C s 225 5.995569 9 C py Vector 246 Occ=0.000000D+00 E= 1.341016D+00 MO Center= -3.5D-01, -3.7D-01, -4.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.855877 4 C s 169 10.124397 7 C s 14 -7.301737 1 O s 194 -6.722868 8 C s 43 6.520948 2 N s 133 6.223639 5 C pz 282 5.602879 11 C px 314 5.544737 12 N s 130 -5.263968 5 C s 39 -5.192517 2 N s Vector 247 Occ=0.000000D+00 E= 1.354444D+00 MO Center= 1.4D-02, 1.5D-01, 1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -12.428274 16 N s 223 11.462047 9 C s 126 -9.594220 5 C s 488 9.603968 18 O s 252 7.470015 10 C s 281 -6.646829 11 C s 195 -6.393534 8 C px 372 6.307802 14 O s 316 5.208391 12 N py 455 -5.231706 17 O s Vector 248 Occ=0.000000D+00 E= 1.356303D+00 MO Center= -6.1D-01, -1.1D+00, -3.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.648893 2 N s 430 10.799704 16 N s 372 -7.407789 14 O s 68 7.196673 3 O s 14 -6.964743 1 O s 126 -6.453925 5 C s 459 -6.285326 17 O s 314 5.864902 12 N s 103 5.668168 4 C py 223 -5.164117 9 C s Vector 249 Occ=0.000000D+00 E= 1.368149D+00 MO Center= 6.2D-01, 1.3D-01, 3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.584863 1 O s 430 7.392436 16 N s 459 -7.362312 17 O s 98 7.127029 4 C px 252 -6.971596 10 C s 282 6.896662 11 C px 314 6.436196 12 N s 372 -6.292938 14 O s 126 6.089605 5 C s 195 -5.374462 8 C px Vector 250 Occ=0.000000D+00 E= 1.377227D+00 MO Center= -5.0D-01, 1.4D+00, -1.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.817518 16 N s 459 -12.594787 17 O s 169 11.233762 7 C s 43 9.382163 2 N s 126 -7.481837 5 C s 432 6.996093 16 N py 484 6.809974 18 O s 199 6.494383 8 C px 200 -6.372193 8 C py 130 -6.298980 5 C s Vector 251 Occ=0.000000D+00 E= 1.378361D+00 MO Center= 3.8D-01, 1.8D-02, 4.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.369658 11 C s 314 -9.137106 12 N s 343 8.463907 13 O s 72 7.245602 3 O s 43 -7.144616 2 N s 98 -6.764649 4 C px 97 -6.286317 4 C s 225 6.205667 9 C py 257 5.908861 10 C px 252 5.258204 10 C s Vector 252 Occ=0.000000D+00 E= 1.385596D+00 MO Center= -2.0D-01, -6.9D-01, -1.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.075410 4 C s 223 -10.137503 9 C s 281 -8.930958 11 C s 282 8.919366 11 C px 14 7.641311 1 O s 254 7.646106 10 C py 430 -7.650332 16 N s 252 -7.110649 10 C s 98 6.988758 4 C px 459 6.826081 17 O s Vector 253 Occ=0.000000D+00 E= 1.394527D+00 MO Center= 6.7D-01, 4.4D-01, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 14.256109 12 N s 343 -11.243953 13 O s 223 -8.232416 9 C s 339 7.055316 13 O s 488 -6.770849 18 O s 257 -5.991386 10 C px 430 5.403392 16 N s 316 4.446052 12 N py 281 -4.372146 11 C s 254 -4.190451 10 C py Vector 254 Occ=0.000000D+00 E= 1.404037D+00 MO Center= -4.5D-02, 5.9D-01, -4.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.183590 7 C s 97 12.588746 4 C s 372 12.364655 14 O s 314 -12.071887 12 N s 194 11.909571 8 C s 281 -10.529056 11 C s 126 -8.879458 5 C s 252 8.353753 10 C s 133 7.151394 5 C pz 130 -6.921379 5 C s Vector 255 Occ=0.000000D+00 E= 1.411646D+00 MO Center= -5.2D-01, 3.2D-01, -3.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 10.094754 17 O s 225 -7.969078 9 C py 223 7.798553 9 C s 126 7.219949 5 C s 132 -7.183140 5 C py 72 7.025821 3 O s 14 -6.755077 1 O s 44 6.612146 2 N px 252 -6.229685 10 C s 314 -5.903762 12 N s Vector 256 Occ=0.000000D+00 E= 1.422438D+00 MO Center= -4.9D-01, -7.2D-02, -3.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.241849 18 O s 97 9.970924 4 C s 43 -9.252416 2 N s 223 9.065764 9 C s 459 -8.316698 17 O s 431 7.619716 16 N px 165 -6.480672 7 C s 169 -6.233689 7 C s 372 5.928933 14 O s 316 5.733695 12 N py Vector 257 Occ=0.000000D+00 E= 1.428014D+00 MO Center= -4.8D-01, -1.2D-01, -2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.455749 2 N s 97 -17.366418 4 C s 488 9.489842 18 O s 126 8.964434 5 C s 14 -7.697536 1 O s 397 7.546751 15 O s 430 -7.181246 16 N s 169 6.160340 7 C s 225 -6.176632 9 C py 223 6.107304 9 C s Vector 258 Occ=0.000000D+00 E= 1.433295D+00 MO Center= -3.7D-01, -2.9D-02, -3.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 10.960275 17 O s 43 10.122986 2 N s 72 -9.430730 3 O s 488 -7.928142 18 O s 431 -6.216871 16 N px 68 5.379293 3 O s 281 -5.262579 11 C s 44 -5.030273 2 N px 455 -4.914386 17 O s 430 -4.686584 16 N s Vector 259 Occ=0.000000D+00 E= 1.436359D+00 MO Center= -3.3D-01, -7.1D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.738300 5 C s 194 -15.651108 8 C s 72 -11.412630 3 O s 14 10.739934 1 O s 314 -10.351438 12 N s 44 -9.066845 2 N px 257 6.786669 10 C px 99 -5.977276 4 C py 310 5.685385 12 N s 430 5.672550 16 N s Vector 260 Occ=0.000000D+00 E= 1.442547D+00 MO Center= -8.9D-01, -3.1D-01, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.399182 16 N s 281 -12.302163 11 C s 72 9.683770 3 O s 488 -9.320721 18 O s 44 7.965432 2 N px 254 -7.142952 10 C py 169 6.690952 7 C s 194 -5.834641 8 C s 14 -5.037080 1 O s 165 5.046178 7 C s Vector 261 Occ=0.000000D+00 E= 1.449262D+00 MO Center= 3.6D-01, -5.1D-02, 4.4D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 10.694563 10 C py 281 7.686298 11 C s 194 -7.153766 8 C s 430 6.855366 16 N s 14 5.770302 1 O s 283 4.362225 11 C py 224 -3.660643 9 C px 397 3.357908 15 O s 72 -3.340482 3 O s 223 -3.199921 9 C s Vector 262 Occ=0.000000D+00 E= 1.454288D+00 MO Center= 5.3D-01, -1.1D-01, -2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 14.776033 14 O s 316 13.343262 12 N py 281 12.275324 11 C s 343 -11.364296 13 O s 430 8.367988 16 N s 223 -8.064272 9 C s 488 -7.440765 18 O s 194 6.595552 8 C s 368 -6.490309 14 O s 14 5.757379 1 O s Vector 263 Occ=0.000000D+00 E= 1.463720D+00 MO Center= -3.9D-01, -9.1D-02, -7.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.553202 7 C s 97 15.344767 4 C s 126 -13.865550 5 C s 194 13.906290 8 C s 165 11.633304 7 C s 130 -10.758592 5 C s 133 10.633419 5 C pz 314 9.909390 12 N s 372 -6.721589 14 O s 225 6.570359 9 C py Vector 264 Occ=0.000000D+00 E= 1.475897D+00 MO Center= 7.8D-01, 5.5D-02, 6.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 -12.728804 12 N py 343 12.430932 13 O s 194 11.678774 8 C s 430 -10.899351 16 N s 254 -9.046469 10 C py 223 8.733487 9 C s 372 -8.158007 14 O s 72 -7.643077 3 O s 286 -7.291579 11 C px 165 -7.253508 7 C s Vector 265 Occ=0.000000D+00 E= 1.487047D+00 MO Center= 1.0D-02, -4.9D-01, -3.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.609959 4 C s 281 -11.431932 11 C s 126 -10.886631 5 C s 194 9.554028 8 C s 169 -8.434519 7 C s 314 6.801395 12 N s 165 -6.729305 7 C s 282 6.465161 11 C px 223 -6.193636 9 C s 195 5.905973 8 C px Vector 266 Occ=0.000000D+00 E= 1.493503D+00 MO Center= 2.6D-01, 2.8D-01, 1.2D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.581255 9 C s 194 -7.935029 8 C s 97 -7.468859 4 C s 165 6.563442 7 C s 252 -5.151243 10 C s 430 4.991231 16 N s 225 -4.869262 9 C py 397 4.619976 15 O s 372 -4.493226 14 O s 488 -4.186922 18 O s Vector 267 Occ=0.000000D+00 E= 1.496526D+00 MO Center= -3.1D-01, 1.4D-01, -7.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.042973 5 C s 254 -6.730062 10 C py 223 6.191158 9 C s 281 -6.209373 11 C s 169 -6.034037 7 C s 97 -5.024295 4 C s 252 4.901703 10 C s 224 4.778644 9 C px 426 -4.268690 16 N s 14 4.180717 1 O s Vector 268 Occ=0.000000D+00 E= 1.506306D+00 MO Center= -1.5D-01, -7.6D-01, -3.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.525814 5 C s 98 11.898668 4 C px 282 11.905023 11 C px 254 9.465551 10 C py 223 -9.279800 9 C s 97 7.893898 4 C s 281 -7.907152 11 C s 10 6.469880 1 O s 99 -6.156148 4 C py 14 -6.078068 1 O s Vector 269 Occ=0.000000D+00 E= 1.510273D+00 MO Center= -2.2D-01, 1.5D-01, -2.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 18.662911 4 C s 252 18.720261 10 C s 126 -17.986610 5 C s 281 -11.102399 11 C s 430 9.708406 16 N s 127 -8.025716 5 C px 459 -7.547309 17 O s 223 -7.342804 9 C s 225 6.777196 9 C py 169 6.461280 7 C s Vector 270 Occ=0.000000D+00 E= 1.516782D+00 MO Center= 5.8D-02, -8.9D-01, -1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -11.666769 7 C s 72 10.849435 3 O s 44 9.530891 2 N px 43 -9.278479 2 N s 165 -8.669831 7 C s 102 -8.562229 4 C px 126 7.469177 5 C s 343 -7.470536 13 O s 316 7.167775 12 N py 254 6.931976 10 C py Vector 271 Occ=0.000000D+00 E= 1.526354D+00 MO Center= -1.5D-01, -5.6D-02, -8.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.599698 7 C s 430 8.573954 16 N s 459 -8.338162 17 O s 14 -5.606178 1 O s 194 -5.240002 8 C s 432 5.255742 16 N py 43 5.050426 2 N s 165 4.745069 7 C s 200 -4.625395 8 C py 130 -4.443016 5 C s Vector 272 Occ=0.000000D+00 E= 1.535477D+00 MO Center= -1.4D-01, 1.4D+00, 1.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 27.435347 9 C s 252 -18.944683 10 C s 281 10.944459 11 C s 546 9.130284 23 H s 194 -9.034189 8 C s 401 -7.907996 15 O s 488 -7.803960 18 O s 195 -7.422921 8 C px 253 7.382959 10 C px 455 -6.044100 17 O s Vector 273 Occ=0.000000D+00 E= 1.544165D+00 MO Center= -5.9D-01, 3.1D-01, -7.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 22.430671 5 C s 195 10.089996 8 C px 224 7.853547 9 C px 99 -6.887788 4 C py 252 -6.766366 10 C s 98 6.311446 4 C px 223 -5.971438 9 C s 197 5.926669 8 C pz 14 -5.505781 1 O s 196 5.457827 8 C py Vector 274 Occ=0.000000D+00 E= 1.546752D+00 MO Center= -8.1D-02, -3.8D-01, 5.3D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 22.170278 10 C s 281 -18.231472 11 C s 97 16.178669 4 C s 126 -14.273837 5 C s 98 7.786971 4 C px 169 7.291624 7 C s 283 -6.987353 11 C py 196 -5.772526 8 C py 253 -5.527233 10 C px 430 5.436985 16 N s Vector 275 Occ=0.000000D+00 E= 1.585069D+00 MO Center= -4.0D-01, 4.9D-01, -2.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -15.847285 9 C s 126 15.175194 5 C s 97 -12.834691 4 C s 194 10.726442 8 C s 281 9.403484 11 C s 99 -8.169314 4 C py 430 -6.852573 16 N s 195 5.905755 8 C px 165 5.276706 7 C s 283 5.237989 11 C py Vector 276 Occ=0.000000D+00 E= 1.591383D+00 MO Center= -3.4D-01, -3.0D-01, -5.7D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 12.620129 8 C s 97 12.516756 4 C s 223 -11.052397 9 C s 281 -8.917344 11 C s 165 -6.596187 7 C s 282 6.380934 11 C px 169 -6.260598 7 C s 98 5.772130 4 C px 430 -5.390359 16 N s 130 5.090440 5 C s Vector 277 Occ=0.000000D+00 E= 1.593831D+00 MO Center= 3.3D-01, -2.4D-01, 7.0D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 27.971723 11 C s 252 -19.104209 10 C s 97 -9.768369 4 C s 165 -9.608508 7 C s 254 8.870132 10 C py 283 8.008361 11 C py 169 -6.643011 7 C s 430 -6.051345 16 N s 39 -4.888876 2 N s 224 -4.783964 9 C px Vector 278 Occ=0.000000D+00 E= 1.601497D+00 MO Center= -4.6D-01, 1.7D-01, -3.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 25.003189 9 C s 126 23.532072 5 C s 194 -21.521457 8 C s 252 -19.849900 10 C s 169 -13.250348 7 C s 225 -10.837416 9 C py 43 -9.256372 2 N s 196 7.686686 8 C py 130 7.075289 5 C s 397 6.775211 15 O s Vector 279 Occ=0.000000D+00 E= 1.612235D+00 MO Center= 1.3D-01, 5.2D-01, 6.6D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -16.788118 9 C s 194 16.376172 8 C s 126 -12.475538 5 C s 252 9.646238 10 C s 165 -7.371735 7 C s 169 -6.971574 7 C s 224 6.382005 9 C px 195 6.234705 8 C px 397 -5.946090 15 O s 225 5.809795 9 C py Vector 280 Occ=0.000000D+00 E= 1.621241D+00 MO Center= -5.9D-01, 6.0D-01, -5.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.722840 11 C s 169 -11.247434 7 C s 126 9.288435 5 C s 97 -8.939559 4 C s 252 -8.550748 10 C s 194 -8.504443 8 C s 130 7.108166 5 C s 133 -4.843669 5 C pz 165 -4.135702 7 C s 99 -3.890405 4 C py Vector 281 Occ=0.000000D+00 E= 1.625301D+00 MO Center= -7.8D-01, -7.9D-01, -5.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.637679 5 C s 99 -7.771028 4 C py 252 -6.942720 10 C s 223 -6.850007 9 C s 283 6.392944 11 C py 254 6.152271 10 C py 165 5.980422 7 C s 281 5.519069 11 C s 129 5.361541 5 C pz 39 -5.088624 2 N s Vector 282 Occ=0.000000D+00 E= 1.637001D+00 MO Center= -5.3D-01, -3.0D-01, -3.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.832040 5 C s 430 -6.440396 16 N s 196 5.981843 8 C py 169 -5.896237 7 C s 130 4.915489 5 C s 127 4.666882 5 C px 426 -4.666853 16 N s 225 -4.382607 9 C py 165 -4.102282 7 C s 43 -3.840682 2 N s Vector 283 Occ=0.000000D+00 E= 1.642594D+00 MO Center= -1.5D-01, -4.3D-01, -2.2D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.753346 5 C s 194 -12.964213 8 C s 223 11.385152 9 C s 252 -8.277001 10 C s 196 7.536549 8 C py 225 -6.017379 9 C py 426 -5.188976 16 N s 397 4.268101 15 O s 127 4.069157 5 C px 169 3.913980 7 C s Vector 284 Occ=0.000000D+00 E= 1.659964D+00 MO Center= -7.4D-01, -1.3D-01, -5.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.079662 5 C s 281 10.589877 11 C s 252 -9.618534 10 C s 169 8.871845 7 C s 194 -5.917504 8 C s 196 5.798757 8 C py 165 5.188055 7 C s 130 -5.072882 5 C s 314 4.355100 12 N s 128 4.305361 5 C py Vector 285 Occ=0.000000D+00 E= 1.668555D+00 MO Center= 1.6D+00, 5.8D-02, 4.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.388359 5 C s 128 4.960140 5 C py 223 -4.529572 9 C s 97 3.994377 4 C s 43 -3.247819 2 N s 195 3.202533 8 C px 484 -3.198520 18 O s 196 3.016757 8 C py 455 2.818124 17 O s 98 -2.673762 4 C px Vector 286 Occ=0.000000D+00 E= 1.678693D+00 MO Center= 1.9D-01, 1.7D-01, -2.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.201473 4 C s 126 -7.392822 5 C s 224 -5.918395 9 C px 43 -5.854258 2 N s 129 -5.191424 5 C pz 195 -5.146566 8 C px 98 -4.976854 4 C px 128 3.355426 5 C py 93 -2.962745 4 C s 430 -2.959304 16 N s Vector 287 Occ=0.000000D+00 E= 1.685324D+00 MO Center= -2.5D-01, -2.4D-02, -3.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.933868 11 C s 223 -6.169677 9 C s 254 5.715817 10 C py 426 5.479917 16 N s 126 -4.830427 5 C s 39 -4.625398 2 N s 252 4.495115 10 C s 165 -4.423462 7 C s 310 -4.440946 12 N s 430 4.404922 16 N s Vector 288 Occ=0.000000D+00 E= 1.693252D+00 MO Center= -1.7D-01, 1.8D-01, -4.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.994732 5 C s 281 -6.866135 11 C s 165 -5.286413 7 C s 169 -4.929604 7 C s 122 -4.659841 5 C s 426 -4.544525 16 N s 430 4.295211 16 N s 310 4.131058 12 N s 194 -3.841159 8 C s 145 -3.789750 5 C dzz Vector 289 Occ=0.000000D+00 E= 1.716668D+00 MO Center= -9.6D-01, -7.9D-02, -5.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.420630 8 C s 281 -9.970350 11 C s 97 8.111347 4 C s 426 -7.187353 16 N s 126 6.228272 5 C s 98 4.650913 4 C px 225 -4.658504 9 C py 252 4.474184 10 C s 196 3.899618 8 C py 43 -3.840844 2 N s Vector 290 Occ=0.000000D+00 E= 1.722624D+00 MO Center= -2.3D-01, -8.0D-01, -3.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.168011 9 C s 281 10.596146 11 C s 252 -8.548016 10 C s 225 -7.857009 9 C py 126 -7.135654 5 C s 426 -6.931657 16 N s 194 -6.409037 8 C s 196 4.966845 8 C py 195 -4.811176 8 C px 169 4.524796 7 C s Vector 291 Occ=0.000000D+00 E= 1.729238D+00 MO Center= -2.6D-01, -9.4D-01, -1.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.319513 5 C s 194 -13.107866 8 C s 223 9.690830 9 C s 97 -8.345167 4 C s 39 7.734598 2 N s 310 -5.944972 12 N s 281 5.855513 11 C s 224 -4.852163 9 C px 122 -4.738567 5 C s 252 -4.744219 10 C s Vector 292 Occ=0.000000D+00 E= 1.745553D+00 MO Center= 3.4D-01, -6.4D-01, -1.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.349241 9 C s 194 -8.667605 8 C s 310 -8.392035 12 N s 253 6.749258 10 C px 126 -6.645939 5 C s 224 -6.325686 9 C px 195 -5.353437 8 C px 43 -4.807348 2 N s 97 4.313640 4 C s 225 -4.269676 9 C py Vector 293 Occ=0.000000D+00 E= 1.762048D+00 MO Center= -9.7D-01, -5.6D-02, -5.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 13.839199 10 C s 223 -10.119901 9 C s 194 7.906178 8 C s 225 7.914356 9 C py 98 -6.900327 4 C px 283 -6.886073 11 C py 397 -6.260864 15 O s 253 -6.200707 10 C px 99 5.261696 4 C py 196 -5.040931 8 C py Vector 294 Occ=0.000000D+00 E= 1.776427D+00 MO Center= -7.8D-01, -7.8D-02, -8.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 -7.410460 10 C py 225 -7.345809 9 C py 196 7.027300 8 C py 126 5.733353 5 C s 224 5.403484 9 C px 282 -5.157839 11 C px 223 5.010658 9 C s 194 -4.475883 8 C s 98 -4.259646 4 C px 197 4.062356 8 C pz Vector 295 Occ=0.000000D+00 E= 1.793314D+00 MO Center= 1.3D-01, 9.5D-01, 1.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.096510 4 C s 196 8.084933 8 C py 281 -7.678425 11 C s 169 -7.490180 7 C s 427 -6.511341 16 N px 430 -5.195085 16 N s 484 -4.775553 18 O s 225 -4.457297 9 C py 165 -4.095923 7 C s 130 4.055145 5 C s Vector 296 Occ=0.000000D+00 E= 1.805345D+00 MO Center= -4.9D-01, 1.1D-01, -3.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 22.271615 5 C s 122 -7.203063 5 C s 140 -5.166482 5 C dxx 127 4.935856 5 C px 281 -4.768295 11 C s 224 4.481096 9 C px 39 -4.307606 2 N s 145 -4.051832 5 C dzz 196 3.892181 8 C py 165 -3.807384 7 C s Vector 297 Occ=0.000000D+00 E= 1.819999D+00 MO Center= 5.2D-02, -2.7D-01, -1.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.291254 11 C s 310 -7.221378 12 N s 224 -5.676533 9 C px 253 5.577736 10 C px 195 -5.405720 8 C px 196 -4.801901 8 C py 39 -4.713077 2 N s 223 4.569190 9 C s 99 -4.177939 4 C py 126 4.041350 5 C s Vector 298 Occ=0.000000D+00 E= 1.825976D+00 MO Center= 1.1D+00, -1.4D-01, 3.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.959623 10 C s 126 -3.824272 5 C s 97 3.524398 4 C s 281 -3.078261 11 C s 131 -2.980113 5 C px 165 -2.773383 7 C s 254 -2.542868 10 C py 98 -2.289256 4 C px 546 2.203160 23 H s 282 -2.109048 11 C px Vector 299 Occ=0.000000D+00 E= 1.846827D+00 MO Center= -2.8D-01, 2.5D-01, -1.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.925637 9 C s 426 -7.846716 16 N s 195 -6.159922 8 C px 97 -6.045725 4 C s 225 -4.893634 9 C py 310 -4.555181 12 N s 196 4.244669 8 C py 428 3.684499 16 N py 253 3.520820 10 C px 281 3.493362 11 C s Vector 300 Occ=0.000000D+00 E= 1.857082D+00 MO Center= -1.1D+00, -3.2D-02, -1.1D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 15.012324 7 C s 126 -12.671790 5 C s 161 -7.440943 7 C s 223 5.576125 9 C s 182 -5.468669 7 C dyy 179 -4.839987 7 C dxx 122 4.732710 5 C s 102 4.132313 4 C px 168 4.083427 7 C pz 143 3.924171 5 C dyy Vector 301 Occ=0.000000D+00 E= 1.868018D+00 MO Center= -6.5D-01, 9.4D-02, -2.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.584231 10 C s 126 5.791992 5 C s 223 -5.420753 9 C s 225 4.992508 9 C py 97 3.679052 4 C s 122 -3.302368 5 C s 281 -3.163462 11 C s 196 -3.044442 8 C py 397 -2.921023 15 O s 140 -2.803988 5 C dxx Vector 302 Occ=0.000000D+00 E= 1.894467D+00 MO Center= 3.5D-01, -3.1D-01, 1.9D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.256249 5 C s 223 7.056250 9 C s 281 5.685230 11 C s 253 5.404246 10 C px 426 -4.662336 16 N s 310 -4.526342 12 N s 196 4.470776 8 C py 195 -4.347800 8 C px 311 4.038446 12 N px 225 -3.857434 9 C py Vector 303 Occ=0.000000D+00 E= 1.918852D+00 MO Center= -1.1D+00, -3.7D-01, -7.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.294912 5 C s 223 9.105613 9 C s 194 -8.445150 8 C s 281 7.719613 11 C s 252 -7.102379 10 C s 253 5.515805 10 C px 165 -5.459809 7 C s 97 -5.282197 4 C s 225 -4.173916 9 C py 161 3.835467 7 C s Vector 304 Occ=0.000000D+00 E= 1.951669D+00 MO Center= -2.9D-02, -1.3D+00, -1.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 12.077660 10 C px 194 -10.707846 8 C s 310 -10.711302 12 N s 223 9.763467 9 C s 126 9.630005 5 C s 97 -7.941834 4 C s 39 7.446984 2 N s 99 7.311815 4 C py 225 -6.899880 9 C py 311 5.925067 12 N px Vector 305 Occ=0.000000D+00 E= 1.967485D+00 MO Center= 4.8D-01, -1.5D-01, 1.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.511749 5 C s 165 -4.518211 7 C s 43 4.105234 2 N s 122 -4.119729 5 C s 310 -4.100898 12 N s 140 -3.905569 5 C dxx 39 -3.869342 2 N s 430 3.855849 16 N s 97 -3.709008 4 C s 130 -3.398472 5 C s Vector 306 Occ=0.000000D+00 E= 1.982674D+00 MO Center= -1.9D-01, 5.0D-01, 3.9D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -10.675477 16 N s 196 9.854096 8 C py 252 -7.017833 10 C s 223 6.333706 9 C s 195 -6.144562 8 C px 428 5.881695 16 N py 427 -4.500902 16 N px 39 4.462901 2 N s 225 -4.282027 9 C py 281 3.861384 11 C s Vector 307 Occ=0.000000D+00 E= 2.001544D+00 MO Center= 1.5D+00, -5.5D-01, 5.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.442035 9 C s 426 -6.013542 16 N s 254 -5.563677 10 C py 39 -5.424448 2 N s 312 5.267335 12 N py 195 -4.748160 8 C px 310 -4.618080 12 N s 368 3.820112 14 O s 41 -3.262675 2 N py 98 -3.041812 4 C px Vector 308 Occ=0.000000D+00 E= 2.023779D+00 MO Center= 2.2D-01, -3.6D-02, 8.4D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.546569 11 C s 426 -10.469760 16 N s 310 -9.573870 12 N s 253 6.467367 10 C px 126 -5.385148 5 C s 98 -4.407794 4 C px 196 4.216301 8 C py 430 3.793734 16 N s 128 3.748113 5 C py 225 -3.707618 9 C py Vector 309 Occ=0.000000D+00 E= 2.030774D+00 MO Center= 4.5D-01, -9.7D-01, 1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.442764 2 N s 426 -9.007030 16 N s 223 8.863969 9 C s 281 -8.904896 11 C s 254 -7.337573 10 C py 126 5.832683 5 C s 225 -5.590188 9 C py 43 -5.353481 2 N s 196 5.347640 8 C py 310 5.256898 12 N s Vector 310 Occ=0.000000D+00 E= 2.048609D+00 MO Center= -9.7D-01, -7.9D-01, -2.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.958454 2 N s 426 -8.847360 16 N s 281 8.266426 11 C s 98 -6.138771 4 C px 99 5.328929 4 C py 196 5.353621 8 C py 97 -5.247386 4 C s 282 -5.001916 11 C px 43 -4.899297 2 N s 40 4.238262 2 N px Vector 311 Occ=0.000000D+00 E= 2.057220D+00 MO Center= 1.3D-01, -4.7D-01, 7.2D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 15.350213 12 N s 39 -13.328821 2 N s 426 -10.153949 16 N s 253 -6.213608 10 C px 97 6.043014 4 C s 43 5.610393 2 N s 128 4.418822 5 C py 98 -4.263440 4 C px 169 4.255460 7 C s 311 -4.099928 12 N px Vector 312 Occ=0.000000D+00 E= 2.065207D+00 MO Center= -1.8D-01, 1.9D-01, 4.7D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.588594 9 C s 39 11.016515 2 N s 195 -10.862492 8 C px 99 6.161061 4 C py 43 -5.907009 2 N s 254 -5.581610 10 C py 194 -4.904984 8 C s 224 -4.803125 9 C px 310 -4.384181 12 N s 428 4.390356 16 N py Vector 313 Occ=0.000000D+00 E= 2.081996D+00 MO Center= -1.3D+00, 8.0D-01, -3.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 14.386938 16 N s 194 -9.395501 8 C s 281 8.968125 11 C s 128 8.359193 5 C py 98 -8.121396 4 C px 430 -6.031153 16 N s 282 -5.053071 11 C px 310 -4.593837 12 N s 253 4.101015 10 C px 100 -3.935094 4 C pz Vector 314 Occ=0.000000D+00 E= 2.091561D+00 MO Center= 2.1D-01, 1.1D-01, 1.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.306436 11 C s 254 7.834276 10 C py 310 7.645705 12 N s 98 -6.682277 4 C px 39 -5.400374 2 N s 283 5.210473 11 C py 196 -4.932569 8 C py 97 -4.851888 4 C s 99 -4.258824 4 C py 126 -4.137780 5 C s Vector 315 Occ=0.000000D+00 E= 2.109380D+00 MO Center= 3.2D-03, 1.0D+00, 2.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.202259 11 C s 98 -5.698805 4 C px 169 -5.008758 7 C s 195 -4.846835 8 C px 254 4.540674 10 C py 224 -4.422065 9 C px 196 -3.846806 8 C py 97 -3.701034 4 C s 253 3.592143 10 C px 126 -3.548502 5 C s Vector 316 Occ=0.000000D+00 E= 2.118308D+00 MO Center= -3.9D-01, 1.1D+00, 8.0D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 7.284964 5 C py 401 5.574719 15 O s 546 -5.428230 23 H s 97 4.924000 4 C s 254 -4.536326 10 C py 225 -4.427310 9 C py 196 4.204441 8 C py 194 -4.132497 8 C s 169 -3.438414 7 C s 99 3.272535 4 C py Vector 317 Occ=0.000000D+00 E= 2.144941D+00 MO Center= 3.7D-01, 8.3D-01, 3.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.392506 12 N s 196 4.350981 8 C py 252 -3.964596 10 C s 129 3.879828 5 C pz 225 -3.895447 9 C py 314 -3.534206 12 N s 39 3.266548 2 N s 130 2.970093 5 C s 430 -2.927870 16 N s 97 -2.799627 4 C s Vector 318 Occ=0.000000D+00 E= 2.150022D+00 MO Center= -4.8D-01, 5.2D-01, -1.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.660028 5 C s 310 10.072297 12 N s 196 8.301952 8 C py 169 7.470927 7 C s 99 -6.539109 4 C py 281 -6.027955 11 C s 223 -5.397606 9 C s 127 5.115568 5 C px 253 -5.002796 10 C px 426 -4.765931 16 N s Vector 319 Occ=0.000000D+00 E= 2.180728D+00 MO Center= 9.9D-01, -1.3D+00, 3.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.397306 10 C s 98 3.199433 4 C px 169 -3.213924 7 C s 298 2.656422 11 C dyy 126 2.561363 5 C s 194 -2.308973 8 C s 112 2.250785 4 C dxy 295 -2.261145 11 C dxx 269 2.169536 10 C dyy 267 -2.105095 10 C dxy Vector 320 Occ=0.000000D+00 E= 2.215975D+00 MO Center= 7.7D-01, 1.0D+00, 4.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.226794 11 C s 98 -3.704847 4 C px 282 -3.230136 11 C px 310 -3.107730 12 N s 223 3.002017 9 C s 97 -2.983147 4 C s 253 2.749463 10 C px 254 -2.284462 10 C py 39 -2.201685 2 N s 252 -1.853721 10 C s Vector 321 Occ=0.000000D+00 E= 2.221253D+00 MO Center= -7.5D-01, -2.2D+00, -2.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.860100 9 C s 281 -4.577374 11 C s 195 -4.085313 8 C px 426 -3.691356 16 N s 194 -3.583739 8 C s 196 3.062048 8 C py 254 -2.946034 10 C py 112 -2.457045 4 C dxy 225 -2.360191 9 C py 39 2.236765 2 N s Vector 322 Occ=0.000000D+00 E= 2.273317D+00 MO Center= 3.7D-01, -4.6D-01, 1.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.196025 11 C s 97 -5.398222 4 C s 535 5.114944 22 H s 296 5.038164 11 C dxy 39 -4.461003 2 N s 283 3.568909 11 C py 252 -3.440386 10 C s 298 -3.372625 11 C dyy 254 3.339355 10 C py 112 3.103625 4 C dxy Vector 323 Occ=0.000000D+00 E= 2.317221D+00 MO Center= -4.9D-01, 1.2D+00, 1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 16.148794 16 N s 126 -7.234908 5 C s 196 -6.770779 8 C py 401 -5.255577 15 O s 225 4.811219 9 C py 535 4.233896 22 H s 422 -3.927402 16 N s 546 3.689760 23 H s 266 3.604383 10 C dxx 296 3.503268 11 C dxy Vector 324 Occ=0.000000D+00 E= 2.331390D+00 MO Center= 5.4D-02, 2.1D-01, 2.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.084585 2 N s 310 3.232697 12 N s 238 -3.125690 9 C dxy 43 -2.607240 2 N s 169 -2.263535 7 C s 266 2.146161 10 C dxx 209 -1.967202 8 C dxy 225 1.889474 9 C py 130 1.854805 5 C s 240 -1.815093 9 C dyy Vector 325 Occ=0.000000D+00 E= 2.349352D+00 MO Center= 2.8D-01, 1.5D-01, 2.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 5.704135 16 N s 39 -4.315230 2 N s 535 -4.300909 22 H s 225 3.855215 9 C py 196 -3.727872 8 C py 298 3.187070 11 C dyy 401 -3.116781 15 O s 296 -2.983144 11 C dxy 43 -2.923774 2 N s 252 2.827544 10 C s Vector 326 Occ=0.000000D+00 E= 2.362716D+00 MO Center= 3.6D-01, 1.2D+00, 4.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.732092 2 N s 310 -1.996017 12 N s 169 1.760078 7 C s 238 -1.728110 9 C dxy 97 1.563385 4 C s 209 -1.501068 8 C dxy 328 -1.427420 12 N dyz 430 1.325943 16 N s 130 -1.116981 5 C s 281 -1.068186 11 C s Vector 327 Occ=0.000000D+00 E= 2.377948D+00 MO Center= -5.4D-01, -1.6D+00, -1.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.060440 7 C s 535 3.095075 22 H s 133 2.598143 5 C pz 43 2.575562 2 N s 130 -2.529622 5 C s 296 2.481642 11 C dxy 426 2.489280 16 N s 298 -2.307159 11 C dyy 266 2.035910 10 C dxx 112 1.912363 4 C dxy Vector 328 Occ=0.000000D+00 E= 2.423032D+00 MO Center= 1.1D+00, -7.2D-02, 4.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.684428 12 N s 281 -3.721865 11 C s 327 -3.238940 12 N dyy 324 -3.179036 12 N dxx 306 -2.814677 12 N s 314 2.677978 12 N s 253 -2.631615 10 C px 426 -2.470158 16 N s 43 -2.343185 2 N s 266 2.200253 10 C dxx Vector 329 Occ=0.000000D+00 E= 2.437528D+00 MO Center= 5.1D-01, -3.2D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.996799 2 N s 223 4.132897 9 C s 310 -2.753852 12 N s 126 -2.683803 5 C s 194 -2.658571 8 C s 99 2.384858 4 C py 53 -2.201753 2 N dxx 195 -1.882268 8 C px 430 1.766547 16 N s 254 -1.747788 10 C py Vector 330 Occ=0.000000D+00 E= 2.477673D+00 MO Center= -3.8D-01, 1.4D+00, 2.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 4.055838 17 O s 126 3.595749 5 C s 209 -3.164636 8 C dxy 223 3.016884 9 C s 238 -2.985965 9 C dxy 310 -2.558672 12 N s 43 -2.545008 2 N s 211 2.522917 8 C dyy 440 -2.521382 16 N dxx 399 -2.442668 15 O py Vector 331 Occ=0.000000D+00 E= 2.512180D+00 MO Center= 7.8D-01, 1.3D+00, 6.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 14.090340 15 O s 426 -7.293346 16 N s 225 -7.195977 9 C py 310 -5.379878 12 N s 196 5.262629 8 C py 252 -4.932624 10 C s 398 -4.942124 15 O px 240 -4.039671 9 C dyy 545 -3.809218 23 H s 430 3.406099 16 N s Vector 332 Occ=0.000000D+00 E= 2.560960D+00 MO Center= -6.4D-01, 1.2D+00, 5.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.082682 5 C s 455 -4.963546 17 O s 296 4.111319 11 C dxy 99 -3.867077 4 C py 194 -3.794496 8 C s 112 3.146659 4 C dxy 283 3.158366 11 C py 484 -3.124611 18 O s 238 -3.108693 9 C dxy 39 -3.054618 2 N s Vector 333 Occ=0.000000D+00 E= 2.597722D+00 MO Center= 5.2D-01, 1.7D-01, 3.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.859470 15 O s 225 -3.665146 9 C py 310 -2.975430 12 N s 368 2.934020 14 O s 252 -2.896062 10 C s 219 -2.871386 9 C s 545 -2.765747 23 H s 267 -2.574275 10 C dxy 398 -2.483427 15 O px 430 2.440451 16 N s Vector 334 Occ=0.000000D+00 E= 2.617804D+00 MO Center= 4.6D-01, 1.3D+00, 4.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 6.612321 9 C py 397 -5.321430 15 O s 194 5.195321 8 C s 223 -4.910606 9 C s 401 -4.662996 15 O s 195 4.105668 8 C px 455 4.015277 17 O s 430 3.972049 16 N s 399 3.912519 15 O py 252 3.731674 10 C s Vector 335 Occ=0.000000D+00 E= 2.634606D+00 MO Center= 6.2D-01, 5.7D-01, 4.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.722092 16 N s 455 6.464867 17 O s 339 -4.947412 13 O s 310 4.646624 12 N s 426 -3.804875 16 N s 428 -3.675328 16 N py 10 -3.376270 1 O s 195 3.299882 8 C px 43 -3.167699 2 N s 39 3.046048 2 N s Vector 336 Occ=0.000000D+00 E= 2.643413D+00 MO Center= -9.1D-01, -1.0D+00, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.448731 2 N s 43 -6.031411 2 N s 68 -6.017318 3 O s 169 -5.328594 7 C s 10 -4.932779 1 O s 97 -3.506736 4 C s 69 -2.975120 3 O px 130 2.753501 5 C s 282 -2.421503 11 C px 126 2.313578 5 C s Vector 337 Occ=0.000000D+00 E= 2.657488D+00 MO Center= 6.9D-01, 4.8D-01, 5.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 5.511761 14 O s 484 -4.014812 18 O s 455 3.990657 17 O s 310 -3.739625 12 N s 314 3.501286 12 N s 428 -3.494395 16 N py 195 3.272687 8 C px 427 -3.230548 16 N px 10 -3.173249 1 O s 370 2.842251 14 O py Vector 338 Occ=0.000000D+00 E= 2.664857D+00 MO Center= 7.9D-01, 2.1D-01, 3.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.693302 13 O s 312 -5.567003 12 N py 68 -4.738847 3 O s 368 -3.929393 14 O s 484 3.838360 18 O s 128 -3.540958 5 C py 426 -3.057967 16 N s 39 3.012532 2 N s 40 -2.997092 2 N px 341 -2.863672 13 O py Vector 339 Occ=0.000000D+00 E= 2.691372D+00 MO Center= -2.8D-01, 8.6D-01, 1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.761939 9 C s 484 7.524900 18 O s 195 -7.081828 8 C px 426 -5.853885 16 N s 368 5.611321 14 O s 427 5.280545 16 N px 254 -5.234367 10 C py 312 5.210739 12 N py 169 4.910969 7 C s 455 -4.426692 17 O s Vector 340 Occ=0.000000D+00 E= 2.696949D+00 MO Center= -2.6D-01, -2.2D+00, -1.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.197566 1 O s 281 -7.924331 11 C s 68 -7.298193 3 O s 40 -7.163017 2 N px 98 6.525951 4 C px 312 4.578933 12 N py 41 4.509761 2 N py 126 4.404361 5 C s 339 -4.027295 13 O s 368 3.805878 14 O s Vector 341 Occ=0.000000D+00 E= 2.720503D+00 MO Center= -6.4D-01, 6.2D-01, -1.8D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.936355 8 C s 430 -7.366276 16 N s 126 -5.096628 5 C s 484 -4.563811 18 O s 97 4.110439 4 C s 296 4.026344 11 C dxy 459 3.906157 17 O s 546 -3.572946 23 H s 314 3.396432 12 N s 112 3.349344 4 C dxy Vector 342 Occ=0.000000D+00 E= 2.790757D+00 MO Center= -4.3D-02, 1.1D+00, 7.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.281644 9 C s 281 5.167568 11 C s 238 5.125914 9 C dxy 97 -4.711045 4 C s 314 -4.341310 12 N s 209 4.046835 8 C dxy 257 3.893214 10 C px 252 -3.211326 10 C s 195 -3.189827 8 C px 372 3.067097 14 O s Vector 343 Occ=0.000000D+00 E= 2.804997D+00 MO Center= -5.8D-01, -2.0D+00, -1.7D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.891935 2 N s 281 -5.103212 11 C s 39 4.208096 2 N s 430 -3.892091 16 N s 72 -3.482059 3 O s 14 -3.046469 1 O s 98 2.754798 4 C px 128 -2.709666 5 C py 283 -2.698251 11 C py 112 2.414249 4 C dxy Vector 344 Occ=0.000000D+00 E= 2.837347D+00 MO Center= 1.8D+00, 1.3D-01, 6.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.924945 12 N s 310 5.404840 12 N s 430 -4.225147 16 N s 426 -3.907885 16 N s 223 -3.847033 9 C s 97 3.805319 4 C s 253 -3.455992 10 C px 282 3.376962 11 C px 372 -3.296918 14 O s 43 -2.925606 2 N s Vector 345 Occ=0.000000D+00 E= 2.857409D+00 MO Center= 6.9D-01, 4.2D-02, 2.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.927380 9 C s 97 -4.771252 4 C s 267 -4.234089 10 C dxy 169 -3.901055 7 C s 194 -3.505076 8 C s 314 -3.517902 12 N s 310 -3.465075 12 N s 219 -3.336070 9 C s 39 3.248812 2 N s 430 -3.174757 16 N s Vector 346 Occ=0.000000D+00 E= 2.902777D+00 MO Center= -3.6D-01, -1.5D-01, -2.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.242450 7 C s 43 5.778685 2 N s 130 -4.999068 5 C s 397 4.867150 15 O s 133 4.210963 5 C pz 39 4.138836 2 N s 102 4.151193 4 C px 281 -4.112691 11 C s 72 -3.849700 3 O s 225 -3.716033 9 C py Vector 347 Occ=0.000000D+00 E= 2.931369D+00 MO Center= -7.6D-01, 9.6D-01, -4.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.140945 5 C s 169 5.203743 7 C s 426 5.176082 16 N s 397 -4.583743 15 O s 430 3.683370 16 N s 133 3.273570 5 C pz 130 -2.966867 5 C s 223 -2.881905 9 C s 545 2.620731 23 H s 488 -2.577686 18 O s Vector 348 Occ=0.000000D+00 E= 2.951635D+00 MO Center= 1.6D-03, 3.3D-03, -2.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.077059 5 C s 224 4.463520 9 C px 169 -4.433131 7 C s 430 -4.138703 16 N s 281 -3.614283 11 C s 397 3.535274 15 O s 195 3.512321 8 C px 199 -3.278111 8 C px 130 2.841677 5 C s 133 -2.809474 5 C pz Vector 349 Occ=0.000000D+00 E= 2.981602D+00 MO Center= -3.0D-01, -2.1D-01, -7.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.099054 5 C s 281 -7.303735 11 C s 98 5.810989 4 C px 194 -5.790218 8 C s 196 4.908977 8 C py 282 3.847787 11 C px 169 -3.800867 7 C s 430 -3.313018 16 N s 130 3.046353 5 C s 197 2.931412 8 C pz Vector 350 Occ=0.000000D+00 E= 3.015903D+00 MO Center= 2.0D-01, 9.9D-02, -2.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.873892 5 C s 223 -4.410741 9 C s 43 -3.355545 2 N s 98 3.356607 4 C px 195 3.184861 8 C px 397 2.847414 15 O s 282 2.257861 11 C px 130 2.242530 5 C s 281 -2.197574 11 C s 426 2.191746 16 N s Vector 351 Occ=0.000000D+00 E= 3.028199D+00 MO Center= 1.4D-03, -1.9D-01, -4.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.300080 4 C s 126 -6.055455 5 C s 281 -5.788535 11 C s 252 4.324563 10 C s 430 3.507270 16 N s 132 -3.218074 5 C py 253 -3.082917 10 C px 310 2.752914 12 N s 426 2.483536 16 N s 99 2.414037 4 C py Vector 352 Occ=0.000000D+00 E= 3.041789D+00 MO Center= -2.5D-01, 1.1D+00, -3.0D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.728779 9 C s 546 -4.607036 23 H s 430 3.755582 16 N s 545 2.610862 23 H s 254 -2.233078 10 C py 99 2.191298 4 C py 128 2.181737 5 C py 455 -1.900899 17 O s 310 -1.816159 12 N s 488 -1.755410 18 O s Vector 353 Occ=0.000000D+00 E= 3.050837D+00 MO Center= 3.0D-02, 6.3D-01, 6.2D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.145006 11 C s 546 3.792500 23 H s 132 -3.269987 5 C py 283 3.183717 11 C py 254 3.020514 10 C py 39 -2.615112 2 N s 98 -2.487950 4 C px 224 -2.330264 9 C px 432 -2.282127 16 N py 545 -2.223984 23 H s Vector 354 Occ=0.000000D+00 E= 3.073892D+00 MO Center= -4.4D-01, 1.3D-02, -1.2D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.913776 7 C s 126 -7.358349 5 C s 194 5.444359 8 C s 281 4.993275 11 C s 130 -4.310171 5 C s 98 -3.740613 4 C px 43 3.416292 2 N s 515 3.392902 20 H s 430 3.198419 16 N s 122 3.162890 5 C s Vector 355 Occ=0.000000D+00 E= 3.141353D+00 MO Center= -1.2D-01, 1.8D-01, -1.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.127346 9 C s 281 4.414727 11 C s 252 -3.504179 10 C s 14 -3.202385 1 O s 97 -2.956887 4 C s 147 2.827342 6 H s 253 2.778022 10 C px 286 2.485599 11 C px 44 2.361889 2 N px 254 -2.178867 10 C py Vector 356 Occ=0.000000D+00 E= 3.161396D+00 MO Center= -2.4D-01, -2.9D-01, -3.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.037554 4 C s 281 -3.696242 11 C s 194 3.188433 8 C s 372 3.009931 14 O s 316 2.707665 12 N py 535 -2.434367 22 H s 310 2.371879 12 N s 147 -2.345473 6 H s 253 -2.068468 10 C px 277 2.005793 11 C s Vector 357 Occ=0.000000D+00 E= 3.185225D+00 MO Center= 7.2D-02, -9.1D-02, -1.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.772431 11 C s 316 -2.197839 12 N py 254 2.082668 10 C py 126 -1.941646 5 C s 343 1.792760 13 O s 252 -1.677798 10 C s 283 1.652005 11 C py 372 -1.621304 14 O s 224 -1.540809 9 C px 515 -1.508556 20 H s Vector 358 Occ=0.000000D+00 E= 3.211066D+00 MO Center= -4.5D-01, -1.3D-01, -4.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.934986 5 C s 97 -8.456858 4 C s 194 -7.336532 8 C s 252 -6.815036 10 C s 281 6.601264 11 C s 223 4.068581 9 C s 283 4.065608 11 C py 165 3.591116 7 C s 99 -3.533048 4 C py 14 -3.510286 1 O s Vector 359 Occ=0.000000D+00 E= 3.293235D+00 MO Center= -9.5D-01, -1.1D-02, -1.0D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.297377 11 C s 430 -4.133552 16 N s 147 -3.086383 6 H s 252 -3.033628 10 C s 455 -2.849061 17 O s 223 2.669760 9 C s 127 -2.494732 5 C px 165 -2.490095 7 C s 199 -2.456484 8 C px 169 -2.420607 7 C s Vector 360 Occ=0.000000D+00 E= 3.304912D+00 MO Center= -7.1D-01, 3.8D-01, -9.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.152845 16 N s 126 5.442043 5 C s 455 3.691259 17 O s 459 -3.648788 17 O s 200 -3.113367 8 C py 488 -3.121820 18 O s 43 -2.454829 2 N s 426 -2.398484 16 N s 97 -2.362311 4 C s 196 2.321109 8 C py Vector 361 Occ=0.000000D+00 E= 3.306815D+00 MO Center= -2.8D-01, -6.6D-01, -5.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.208839 5 C s 43 5.985854 2 N s 165 -4.360749 7 C s 72 -3.858730 3 O s 10 3.119874 1 O s 397 2.774552 15 O s 314 2.630201 12 N s 14 -2.476892 1 O s 515 2.449636 20 H s 287 -2.271178 11 C py Vector 362 Occ=0.000000D+00 E= 3.340118D+00 MO Center= -5.2D-01, 7.5D-01, -5.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.109301 16 N s 455 5.986469 17 O s 459 -5.931907 17 O s 343 5.877551 13 O s 126 4.825841 5 C s 314 -3.579506 12 N s 316 -3.443453 12 N py 339 -3.329163 13 O s 14 -2.761189 1 O s 372 -2.463965 14 O s Vector 363 Occ=0.000000D+00 E= 3.342780D+00 MO Center= 4.3D-01, -8.3D-01, -9.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.056105 2 N s 314 -8.573678 12 N s 14 -6.602948 1 O s 10 6.105152 1 O s 343 5.542997 13 O s 339 -4.569593 13 O s 368 -3.718851 14 O s 372 3.523574 14 O s 72 -3.134781 3 O s 459 -3.089614 17 O s Vector 364 Occ=0.000000D+00 E= 3.372987D+00 MO Center= -2.6D-01, 1.9D-01, -2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.526975 3 O s 459 7.264416 17 O s 455 -6.530341 17 O s 343 6.188448 13 O s 68 -6.117493 3 O s 314 -5.830835 12 N s 430 -5.546813 16 N s 339 -4.896323 13 O s 43 -4.077016 2 N s 44 3.439646 2 N px Vector 365 Occ=0.000000D+00 E= 3.390369D+00 MO Center= -3.1D-01, -1.1D+00, -1.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.161596 1 O s 72 -9.086394 3 O s 44 -6.488894 2 N px 488 -6.146096 18 O s 10 -6.065626 1 O s 68 5.859346 3 O s 459 5.806444 17 O s 126 4.814487 5 C s 169 -4.750844 7 C s 45 4.158933 2 N py Vector 366 Occ=0.000000D+00 E= 3.394802D+00 MO Center= -1.1D+00, 3.4D-01, -2.9D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.185301 18 O s 72 -8.705983 3 O s 484 -8.229424 18 O s 68 6.758252 3 O s 430 -6.421446 16 N s 43 5.124648 2 N s 44 -5.122336 2 N px 397 -5.073953 15 O s 431 4.952343 16 N px 14 4.483502 1 O s Vector 367 Occ=0.000000D+00 E= 3.400764D+00 MO Center= 1.3D+00, 2.6D-01, 5.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 12.215186 13 O s 372 -9.808653 14 O s 316 -9.338764 12 N py 339 -8.987677 13 O s 488 8.201389 18 O s 368 6.465915 14 O s 14 6.368386 1 O s 484 -5.959056 18 O s 459 -5.738353 17 O s 10 -5.028871 1 O s Vector 368 Occ=0.000000D+00 E= 3.409943D+00 MO Center= 7.1D-01, -4.2D-01, 2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.232863 5 C s 372 9.263811 14 O s 368 -8.112296 14 O s 314 -7.241321 12 N s 484 -6.347494 18 O s 488 5.940983 18 O s 72 5.545341 3 O s 281 5.294016 11 C s 316 4.521187 12 N py 196 4.221296 8 C py Vector 369 Occ=0.000000D+00 E= 3.418795D+00 MO Center= -2.0D-01, -3.4D-01, -1.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.844965 17 O s 455 -5.774639 17 O s 430 -5.685054 16 N s 343 4.980830 13 O s 316 -4.617030 12 N py 72 -4.566571 3 O s 372 -4.458014 14 O s 488 -4.151986 18 O s 432 -4.035613 16 N py 169 -3.970905 7 C s Vector 370 Occ=0.000000D+00 E= 3.440347D+00 MO Center= 2.3D-01, 3.8D-01, 1.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 4.163257 13 O s 223 3.969856 9 C s 459 3.412036 17 O s 397 3.322327 15 O s 314 -3.289409 12 N s 43 3.267582 2 N s 339 -3.177625 13 O s 126 -3.119729 5 C s 225 -3.123073 9 C py 132 -3.085461 5 C py Vector 371 Occ=0.000000D+00 E= 3.445328D+00 MO Center= 2.5D-01, -7.3D-01, 9.7D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.193084 1 O s 281 6.231644 11 C s 372 5.801049 14 O s 10 -5.667973 1 O s 43 -5.545845 2 N s 314 -5.205802 12 N s 103 -3.708797 4 C py 368 -3.639911 14 O s 97 -3.464601 4 C s 316 3.208020 12 N py Vector 372 Occ=0.000000D+00 E= 3.470622D+00 MO Center= 2.6D-01, 3.2D-01, 8.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 10.000536 15 O s 194 -7.894380 8 C s 225 -5.357095 9 C py 281 5.328877 11 C s 252 -5.220269 10 C s 430 4.779991 16 N s 223 4.661109 9 C s 43 -3.995411 2 N s 196 3.969945 8 C py 459 -3.867078 17 O s Vector 373 Occ=0.000000D+00 E= 3.483095D+00 MO Center= 6.3D-01, -6.4D-02, 1.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.681731 5 C s 314 5.350071 12 N s 252 -4.892602 10 C s 459 -4.577466 17 O s 343 -4.481195 13 O s 196 4.429375 8 C py 194 -3.924196 8 C s 397 3.721173 15 O s 455 3.687648 17 O s 484 -3.450175 18 O s Vector 374 Occ=0.000000D+00 E= 3.503893D+00 MO Center= -2.4D-01, -4.2D-01, -3.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.054683 4 C s 281 -6.643952 11 C s 252 6.103341 10 C s 283 -4.818695 11 C py 430 -4.587724 16 N s 99 4.501588 4 C py 254 -3.478557 10 C py 397 -3.362458 15 O s 43 -3.244595 2 N s 253 -3.039332 10 C px Vector 375 Occ=0.000000D+00 E= 3.510325D+00 MO Center= -1.6D-01, 8.7D-02, -1.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.626168 16 N s 372 3.882656 14 O s 43 -3.691442 2 N s 488 -3.665446 18 O s 397 -3.571928 15 O s 223 -3.448938 9 C s 14 3.259903 1 O s 195 3.245673 8 C px 200 -3.160939 8 C py 224 2.945030 9 C px Vector 376 Occ=0.000000D+00 E= 3.539375D+00 MO Center= -1.7D-01, -3.3D-02, -3.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.433805 5 C s 165 -8.341524 7 C s 169 -8.154074 7 C s 281 -6.342582 11 C s 223 -4.138765 9 C s 130 4.081146 5 C s 133 -3.022404 5 C pz 168 -2.785772 7 C pz 430 -2.540721 16 N s 122 -2.464534 5 C s Vector 377 Occ=0.000000D+00 E= 3.563393D+00 MO Center= -4.0D-01, 2.3D-02, -3.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.347524 2 N s 281 -5.752491 11 C s 169 5.650404 7 C s 126 -5.209727 5 C s 165 4.645483 7 C s 223 3.793106 9 C s 130 -2.952340 5 C s 283 -2.890028 11 C py 314 2.801909 12 N s 102 2.630605 4 C px Vector 378 Occ=0.000000D+00 E= 3.584345D+00 MO Center= -1.7D-01, 8.6D-02, -5.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -6.624174 7 C s 126 6.340849 5 C s 165 -5.650951 7 C s 194 -4.984232 8 C s 223 4.646745 9 C s 397 3.845742 15 O s 97 -3.397084 4 C s 225 -3.267950 9 C py 253 2.931770 10 C px 168 -2.778724 7 C pz Vector 379 Occ=0.000000D+00 E= 3.607281D+00 MO Center= -2.3D-02, -3.1D-01, -1.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.051794 5 C s 252 -11.191462 10 C s 97 -7.816837 4 C s 169 -6.715008 7 C s 281 5.486096 11 C s 253 4.853895 10 C px 225 -4.786560 9 C py 283 4.773195 11 C py 430 -4.357616 16 N s 165 -3.967677 7 C s Vector 380 Occ=0.000000D+00 E= 3.630437D+00 MO Center= 1.1D-01, -2.0D-01, -2.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.831482 5 C s 252 -5.684419 10 C s 169 -4.903455 7 C s 430 -3.869772 16 N s 196 3.572927 8 C py 43 -3.369640 2 N s 314 3.119760 12 N s 127 2.671029 5 C px 130 2.553427 5 C s 99 -2.417149 4 C py Vector 381 Occ=0.000000D+00 E= 3.642878D+00 MO Center= 1.9D-01, -3.4D-02, -1.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -3.641629 8 C s 128 3.335223 5 C py 97 2.584484 4 C s 430 2.482424 16 N s 126 -2.098735 5 C s 99 2.035573 4 C py 98 -1.831362 4 C px 252 1.488032 10 C s 459 -1.479440 17 O s 127 -1.450661 5 C px Vector 382 Occ=0.000000D+00 E= 3.663934D+00 MO Center= 4.7D-02, 3.2D-01, -1.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.834650 9 C s 97 -4.372996 4 C s 314 -4.338410 12 N s 127 3.882172 5 C px 195 -3.041457 8 C px 257 2.631143 10 C px 430 -2.531736 16 N s 147 2.513418 6 H s 99 -2.495956 4 C py 169 2.492194 7 C s Vector 383 Occ=0.000000D+00 E= 3.670773D+00 MO Center= -1.5D-01, 2.6D-01, -1.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.174896 11 C s 314 3.031427 12 N s 426 -2.847465 16 N s 98 -2.698905 4 C px 97 -2.476002 4 C s 430 2.410523 16 N s 397 -2.284979 15 O s 194 -2.209577 8 C s 127 2.114717 5 C px 252 -2.080056 10 C s Vector 384 Occ=0.000000D+00 E= 3.677470D+00 MO Center= 1.2D-01, 5.5D-02, -1.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.259169 7 C s 97 -4.564086 4 C s 169 4.077215 7 C s 129 2.705639 5 C pz 43 2.549462 2 N s 195 2.388043 8 C px 14 -2.177711 1 O s 168 2.158186 7 C pz 194 -2.110513 8 C s 126 1.943142 5 C s Vector 385 Occ=0.000000D+00 E= 3.697376D+00 MO Center= -3.9D-02, -2.9D-01, -2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -6.167376 10 C s 126 5.620380 5 C s 165 5.066675 7 C s 281 4.452907 11 C s 169 3.568648 7 C s 129 3.415208 5 C pz 194 -3.200361 8 C s 14 3.008201 1 O s 253 2.571964 10 C px 10 -2.416389 1 O s Vector 386 Occ=0.000000D+00 E= 3.700222D+00 MO Center= -5.2D-01, -1.8D-01, -9.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 4.185415 7 C s 252 4.041274 10 C s 169 3.921683 7 C s 314 -3.829118 12 N s 39 3.199706 2 N s 126 -2.951687 5 C s 99 2.884675 4 C py 283 -2.712890 11 C py 43 2.593384 2 N s 254 -2.516595 10 C py Vector 387 Occ=0.000000D+00 E= 3.715933D+00 MO Center= 2.1D-01, 1.3D-01, -2.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.848050 10 C s 126 3.749728 5 C s 194 -2.958877 8 C s 225 -2.423040 9 C py 253 2.310768 10 C px 397 2.022468 15 O s 515 1.790201 20 H s 98 1.724067 4 C px 162 -1.567749 7 C px 147 -1.554214 6 H s Vector 388 Occ=0.000000D+00 E= 3.723399D+00 MO Center= -5.0D-01, -1.7D-01, -8.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.381300 4 C s 165 -3.441559 7 C s 426 -2.865480 16 N s 223 -2.814406 9 C s 194 2.615281 8 C s 430 -2.480505 16 N s 282 2.442958 11 C px 515 -2.319764 20 H s 169 -2.167784 7 C s 254 2.158850 10 C py Vector 389 Occ=0.000000D+00 E= 3.735534D+00 MO Center= 2.1D-02, -1.6D-01, -2.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -3.118423 8 C s 223 -3.043802 9 C s 127 3.008927 5 C px 430 2.936815 16 N s 169 2.506779 7 C s 254 2.409579 10 C py 147 2.357786 6 H s 126 2.262849 5 C s 282 2.020647 11 C px 252 1.974158 10 C s Vector 390 Occ=0.000000D+00 E= 3.778732D+00 MO Center= -4.3D-01, -5.5D-03, -5.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.351781 10 C s 254 -3.196222 10 C py 283 -2.946643 11 C py 314 -2.240798 12 N s 282 -2.211943 11 C px 281 -2.126840 11 C s 196 2.004389 8 C py 99 1.960531 4 C py 257 1.958772 10 C px 225 -1.785872 9 C py Vector 391 Occ=0.000000D+00 E= 3.784643D+00 MO Center= -9.2D-01, -3.0D-02, -1.4D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 3.539673 5 C px 430 2.798234 16 N s 166 -2.759934 7 C px 43 2.626114 2 N s 488 -2.329729 18 O s 515 1.984708 20 H s 72 -1.769334 3 O s 484 1.732310 18 O s 148 1.682281 6 H s 223 -1.670993 9 C s Vector 392 Occ=0.000000D+00 E= 3.795763D+00 MO Center= -6.3D-01, -3.0D-01, -1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 4.138055 5 C py 126 2.906588 5 C s 195 2.063447 8 C px 167 -1.955091 7 C py 196 1.921916 8 C py 180 1.879453 7 C dxy 223 -1.721898 9 C s 484 -1.623029 18 O s 43 -1.457635 2 N s 197 1.453312 8 C pz Vector 393 Occ=0.000000D+00 E= 3.815933D+00 MO Center= -3.6D-01, 2.4D-01, -3.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 5.371527 8 C px 98 -4.312196 4 C px 281 3.957227 11 C s 224 3.442397 9 C px 194 3.392836 8 C s 223 -3.391966 9 C s 282 -3.177712 11 C px 97 -2.910203 4 C s 430 -2.794249 16 N s 128 2.732716 5 C py Vector 394 Occ=0.000000D+00 E= 3.827165D+00 MO Center= -2.2D-01, -4.5D-01, -2.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.733117 9 C s 252 -5.648298 10 C s 194 -5.014408 8 C s 97 4.071815 4 C s 225 -3.513936 9 C py 196 3.384603 8 C py 128 3.284205 5 C py 397 3.132655 15 O s 253 2.805800 10 C px 141 2.393560 5 C dxy Vector 395 Occ=0.000000D+00 E= 3.831194D+00 MO Center= -4.7D-01, 1.5D-02, -6.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 5.839366 5 C py 223 -4.212995 9 C s 97 3.896025 4 C s 98 -3.859528 4 C px 126 -3.866335 5 C s 252 3.480783 10 C s 283 -3.096826 11 C py 430 3.062457 16 N s 99 3.039276 4 C py 196 2.571289 8 C py Vector 396 Occ=0.000000D+00 E= 3.862621D+00 MO Center= -4.0D-01, -3.7D-01, -4.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.548215 4 C s 126 -5.133274 5 C s 99 2.954903 4 C py 535 -2.944474 22 H s 129 -2.326719 5 C pz 128 2.268937 5 C py 525 2.179333 21 H s 147 2.081463 6 H s 225 1.989239 9 C py 277 1.917279 11 C s Vector 397 Occ=0.000000D+00 E= 3.882254D+00 MO Center= -3.4D-01, -4.7D-02, -6.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.455200 9 C s 194 -5.985068 8 C s 126 4.594330 5 C s 252 -4.035849 10 C s 281 -3.965990 11 C s 254 -3.074941 10 C py 225 -2.791438 9 C py 97 2.332302 4 C s 296 -2.275939 11 C dxy 505 -2.256971 19 H s Vector 398 Occ=0.000000D+00 E= 3.895773D+00 MO Center= -4.8D-01, -3.1D-01, -3.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.089400 5 C s 252 -6.168032 10 C s 194 -4.737353 8 C s 281 3.504770 11 C s 223 3.218376 9 C s 97 -2.985635 4 C s 225 -2.993868 9 C py 196 2.876705 8 C py 122 -2.374569 5 C s 430 -2.064929 16 N s Vector 399 Occ=0.000000D+00 E= 3.915806D+00 MO Center= -5.6D-01, 1.6D-01, -2.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.731266 7 C s 194 7.435670 8 C s 126 -5.964259 5 C s 223 -5.451331 9 C s 133 4.009126 5 C pz 97 3.927666 4 C s 130 -3.487719 5 C s 129 -2.680826 5 C pz 147 2.281223 6 H s 225 2.224931 9 C py Vector 400 Occ=0.000000D+00 E= 3.923789D+00 MO Center= 5.1D-02, 3.7D-01, 9.9D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.505767 5 C s 97 -6.785445 4 C s 169 -6.407445 7 C s 194 -5.841266 8 C s 397 -4.041552 15 O s 130 3.408910 5 C s 133 -2.992627 5 C pz 225 2.914623 9 C py 99 -2.745253 4 C py 426 2.573065 16 N s Vector 401 Occ=0.000000D+00 E= 3.941381D+00 MO Center= -5.6D-01, 3.0D-01, -7.8D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 2.712170 7 C s 195 -2.699794 8 C px 223 2.191114 9 C s 430 2.076736 16 N s 426 -1.955998 16 N s 201 1.907928 8 C pz 97 1.885096 4 C s 103 -1.801392 4 C py 224 -1.739435 9 C px 43 -1.704716 2 N s Vector 402 Occ=0.000000D+00 E= 3.969919D+00 MO Center= 2.2D-01, 1.4D+00, 3.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 1.584284 10 C dxy 257 1.571374 10 C px 112 1.481371 4 C dxy 225 -1.447905 9 C py 287 -1.414157 11 C py 97 -1.368341 4 C s 296 1.284263 11 C dxy 122 1.261353 5 C s 314 -1.251923 12 N s 98 1.099542 4 C px Vector 403 Occ=0.000000D+00 E= 3.982752D+00 MO Center= 3.2D-01, 2.3D-01, 9.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.890599 5 C s 252 -8.494939 10 C s 97 -8.300080 4 C s 194 -8.016656 8 C s 223 7.148438 9 C s 225 -6.962570 9 C py 281 6.414903 11 C s 169 -5.812562 7 C s 397 4.927737 15 O s 253 4.530825 10 C px Vector 404 Occ=0.000000D+00 E= 3.991773D+00 MO Center= 3.9D-02, 1.2D-02, -1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.580000 9 C s 194 -6.723592 8 C s 126 5.763922 5 C s 97 -5.454728 4 C s 252 -5.363172 10 C s 281 3.135789 11 C s 169 -3.064591 7 C s 195 -2.614948 8 C px 283 2.565540 11 C py 133 -2.452643 5 C pz Vector 405 Occ=0.000000D+00 E= 4.000897D+00 MO Center= -4.2D-01, 4.8D-02, -4.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.490674 4 C s 126 -4.364784 5 C s 169 2.338079 7 C s 122 2.279997 5 C s 145 2.134939 5 C dzz 269 -2.130434 10 C dyy 238 -2.033347 9 C dxy 194 1.859183 8 C s 282 1.677667 11 C px 546 -1.622333 23 H s Vector 406 Occ=0.000000D+00 E= 4.014875D+00 MO Center= -1.1D+00, -2.6D-02, -2.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.578254 11 C s 132 3.329514 5 C py 195 2.478961 8 C px 426 2.255838 16 N s 39 -2.145665 2 N s 98 -2.120486 4 C px 430 -2.116272 16 N s 128 2.033067 5 C py 223 -1.766563 9 C s 43 1.732327 2 N s Vector 407 Occ=0.000000D+00 E= 4.030682D+00 MO Center= -3.2D-01, 2.7D-01, -4.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.704779 8 C s 126 -5.669716 5 C s 223 -5.645474 9 C s 252 4.657952 10 C s 128 -3.289185 5 C py 296 2.541935 11 C dxy 112 2.394901 4 C dxy 254 2.401945 10 C py 144 -2.367099 5 C dyz 269 -2.066285 10 C dyy Vector 408 Occ=0.000000D+00 E= 4.079124D+00 MO Center= -4.7D-01, -1.8D-01, -7.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.309654 7 C s 194 -2.980794 8 C s 147 -2.640287 6 H s 169 -2.544130 7 C s 238 -2.504532 9 C dxy 269 -2.411662 10 C dyy 397 2.198921 15 O s 142 -1.994226 5 C dxz 122 1.870538 5 C s 129 1.710020 5 C pz Vector 409 Occ=0.000000D+00 E= 4.084177D+00 MO Center= -2.8D-01, -6.1D-02, -2.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.125275 11 C s 238 3.262478 9 C dxy 112 2.976408 4 C dxy 296 2.953240 11 C dxy 252 -2.931209 10 C s 196 2.665159 8 C py 97 -2.609553 4 C s 427 -2.353494 16 N px 10 -2.317139 1 O s 209 2.138322 8 C dxy Vector 410 Occ=0.000000D+00 E= 4.114390D+00 MO Center= 6.1D-01, -1.2D+00, 5.4D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.361636 7 C s 169 2.491047 7 C s 281 2.316660 11 C s 194 -2.095966 8 C s 254 2.007930 10 C py 130 -1.801496 5 C s 97 -1.643873 4 C s 267 1.475816 10 C dxy 133 1.461093 5 C pz 99 -1.437443 4 C py Vector 411 Occ=0.000000D+00 E= 4.141700D+00 MO Center= 3.6D-01, -2.7D-01, 6.3D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.111851 10 C s 238 -2.777922 9 C dxy 281 -2.345748 11 C s 169 -2.188253 7 C s 254 -2.046187 10 C py 241 -1.929390 9 C dyz 397 1.784121 15 O s 93 1.611114 4 C s 111 1.606973 4 C dxx 194 1.567337 8 C s Vector 412 Occ=0.000000D+00 E= 4.158359D+00 MO Center= -9.6D-01, -6.5D-02, -1.2D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.227915 11 C s 97 -4.364968 4 C s 223 -3.671592 9 C s 194 2.334215 8 C s 128 2.299030 5 C py 98 -2.232881 4 C px 144 1.918244 5 C dyz 277 -1.924275 11 C s 535 1.887720 22 H s 169 -1.843690 7 C s Vector 413 Occ=0.000000D+00 E= 4.170797D+00 MO Center= -4.6D-01, -3.1D-01, -8.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.473662 11 C s 254 3.183762 10 C py 535 2.656061 22 H s 296 2.601764 11 C dxy 223 -2.260003 9 C s 169 -2.159838 7 C s 194 -1.959213 8 C s 224 -1.899789 9 C px 298 -1.738556 11 C dyy 312 -1.624872 12 N py Vector 414 Occ=0.000000D+00 E= 4.211967D+00 MO Center= -3.2D-01, 4.8D-03, -4.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.497124 5 C s 223 -6.794513 9 C s 195 4.821019 8 C px 194 4.434886 8 C s 224 4.386515 9 C px 277 -3.593358 11 C s 269 3.536437 10 C dyy 93 3.379302 4 C s 98 3.156533 4 C px 295 -3.155343 11 C dxx Vector 415 Occ=0.000000D+00 E= 4.244499D+00 MO Center= -3.8D-01, -2.4D-01, -8.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 4.041607 22 H s 223 3.939671 9 C s 281 3.694206 11 C s 298 -3.359863 11 C dyy 277 -3.269510 11 C s 194 -3.234634 8 C s 252 -3.199400 10 C s 296 2.518246 11 C dxy 219 -2.267577 9 C s 114 1.984894 4 C dyy Vector 416 Occ=0.000000D+00 E= 4.245906D+00 MO Center= -2.4D-01, 4.4D-02, -8.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.569588 11 C s 252 -7.008882 10 C s 223 6.957740 9 C s 126 -5.014198 5 C s 97 -3.662318 4 C s 277 -3.565721 11 C s 269 2.925703 10 C dyy 98 -2.727485 4 C px 282 -2.657562 11 C px 295 -2.445685 11 C dxx Vector 417 Occ=0.000000D+00 E= 4.276253D+00 MO Center= -2.6D-01, -1.3D-01, -1.0D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.594931 11 C s 426 -1.865934 16 N s 252 -1.707891 10 C s 266 1.595741 10 C dxx 223 -1.471091 9 C s 208 -1.381332 8 C dxx 126 1.348601 5 C s 167 -1.319006 7 C py 128 1.305551 5 C py 194 1.287340 8 C s Vector 418 Occ=0.000000D+00 E= 4.288296D+00 MO Center= -1.2D+00, -1.2D-01, -1.9D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.480642 5 C s 252 -3.260913 10 C s 97 -3.113115 4 C s 430 2.727365 16 N s 165 2.622569 7 C s 169 2.235366 7 C s 296 -2.026215 11 C dxy 196 1.944304 8 C py 130 -1.823116 5 C s 166 1.768620 7 C px Vector 419 Occ=0.000000D+00 E= 4.296479D+00 MO Center= -5.2D-01, 2.3D-02, -1.0D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 3.849524 22 H s 252 3.007356 10 C s 298 -3.007270 11 C dyy 209 2.825411 8 C dxy 169 2.694885 7 C s 296 2.645440 11 C dxy 127 -2.482778 5 C px 128 -2.439828 5 C py 97 2.226972 4 C s 190 2.196599 8 C s Vector 420 Occ=0.000000D+00 E= 4.307267D+00 MO Center= -3.6D-01, -3.3D-02, -1.1D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.853125 10 C s 194 -3.067474 8 C s 535 1.978346 22 H s 209 -1.813379 8 C dxy 296 1.653585 11 C dxy 248 -1.530468 10 C s 112 1.474741 4 C dxy 169 1.438159 7 C s 397 1.342724 15 O s 97 1.297653 4 C s Vector 421 Occ=0.000000D+00 E= 4.344385D+00 MO Center= -2.0D-01, -2.3D-01, -2.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -5.747906 11 C s 97 5.398165 4 C s 223 3.967295 9 C s 252 -2.502236 10 C s 194 -2.406972 8 C s 426 2.096793 16 N s 248 1.928876 10 C s 401 -1.879272 15 O s 98 1.862635 4 C px 296 -1.844195 11 C dxy Vector 422 Occ=0.000000D+00 E= 4.359228D+00 MO Center= -6.6D-01, 3.3D-02, -4.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 11.015523 10 C s 223 -8.103121 9 C s 194 7.940265 8 C s 126 -7.779255 5 C s 281 -7.659626 11 C s 97 6.697340 4 C s 99 3.617843 4 C py 196 -3.564641 8 C py 225 3.578025 9 C py 127 -3.338365 5 C px Vector 423 Occ=0.000000D+00 E= 4.382257D+00 MO Center= 3.8D-01, 1.2D+00, 2.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 4.414559 23 H s 401 -3.331830 15 O s 224 2.926856 9 C px 254 -2.812091 10 C py 459 -2.218459 17 O s 397 -1.877435 15 O s 238 1.851261 9 C dxy 252 -1.713742 10 C s 282 -1.692188 11 C px 343 -1.513254 13 O s Vector 424 Occ=0.000000D+00 E= 4.397847D+00 MO Center= -2.9D-01, 2.2D-01, 5.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.023769 10 C s 194 -2.653794 8 C s 128 2.332396 5 C py 266 1.499870 10 C dxx 169 1.421605 7 C s 240 -1.421325 9 C dyy 316 1.428412 12 N py 14 -1.296253 1 O s 238 -1.293390 9 C dxy 459 1.247845 17 O s Vector 425 Occ=0.000000D+00 E= 4.432387D+00 MO Center= -7.6D-01, 1.1D-01, -1.2D+00, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.462730 5 C s 97 7.787367 4 C s 281 -3.754056 11 C s 99 3.540045 4 C py 165 -3.460960 7 C s 127 -3.294406 5 C px 169 -2.895391 7 C s 194 2.889119 8 C s 546 2.778976 23 H s 252 2.539808 10 C s Vector 426 Occ=0.000000D+00 E= 4.450194D+00 MO Center= -1.6D-01, 7.5D-01, -1.7D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.146517 11 C s 252 -3.976071 10 C s 97 -3.719912 4 C s 223 3.641956 9 C s 269 -2.884564 10 C dyy 129 2.617364 5 C pz 237 2.309399 9 C dxx 194 -2.088814 8 C s 296 1.720100 11 C dxy 225 -1.581235 9 C py Vector 427 Occ=0.000000D+00 E= 4.457718D+00 MO Center= -9.4D-01, 6.7D-01, -2.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.647680 8 C s 223 -6.034659 9 C s 128 -5.196360 5 C py 97 -3.707930 4 C s 196 -3.657864 8 C py 225 3.374835 9 C py 252 2.628377 10 C s 397 -2.446243 15 O s 99 -2.305419 4 C py 224 2.153999 9 C px Vector 428 Occ=0.000000D+00 E= 4.525088D+00 MO Center= -1.3D+00, 3.5D-01, -3.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.231364 5 C s 97 -6.992667 4 C s 194 -6.188279 8 C s 252 -5.280306 10 C s 196 4.981948 8 C py 129 4.426629 5 C pz 223 4.389673 9 C s 122 -3.588971 5 C s 127 3.605833 5 C px 99 -3.479396 4 C py Vector 429 Occ=0.000000D+00 E= 4.562928D+00 MO Center= -5.4D-01, -3.5D-02, -1.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.775124 8 C s 224 4.064303 9 C px 126 -3.525293 5 C s 254 -3.499675 10 C py 223 -3.376157 9 C s 98 -3.095224 4 C px 128 2.978663 5 C py 238 -2.989052 9 C dxy 195 2.531368 8 C px 283 -2.526906 11 C py Vector 430 Occ=0.000000D+00 E= 4.585602D+00 MO Center= 1.1D+00, -4.8D-01, 4.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.412959 5 C s 225 -3.959012 9 C py 196 3.289089 8 C py 281 -3.005813 11 C s 224 2.811710 9 C px 254 -2.813303 10 C py 316 -2.763828 12 N py 267 2.733080 10 C dxy 372 -2.216649 14 O s 343 2.176900 13 O s Vector 431 Occ=0.000000D+00 E= 4.615254D+00 MO Center= 4.2D-02, -1.3D-01, -5.8D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.904286 4 C s 252 -3.898383 10 C s 254 3.141390 10 C py 282 2.864426 11 C px 238 2.730173 9 C dxy 126 2.613062 5 C s 283 2.593614 11 C py 269 2.405929 10 C dyy 98 2.353892 4 C px 224 -2.341420 9 C px Vector 432 Occ=0.000000D+00 E= 4.650648D+00 MO Center= 2.3D-01, -6.2D-01, 1.0D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 5.063653 11 C px 254 4.857162 10 C py 223 -3.932837 9 C s 97 3.463693 4 C s 112 3.133100 4 C dxy 98 2.988956 4 C px 283 2.832442 11 C py 238 -2.747014 9 C dxy 99 -2.637391 4 C py 397 2.447689 15 O s Vector 433 Occ=0.000000D+00 E= 4.712652D+00 MO Center= -2.1D-01, -6.7D-02, -2.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.375443 5 C s 281 7.528286 11 C s 194 -5.502529 8 C s 296 -5.038826 11 C dxy 252 -4.866925 10 C s 97 -4.351305 4 C s 209 3.160654 8 C dxy 397 3.073095 15 O s 122 -3.020086 5 C s 269 2.993732 10 C dyy Vector 434 Occ=0.000000D+00 E= 4.814168D+00 MO Center= -1.0D+00, -6.1D-01, -1.1D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.876880 5 C s 194 -3.323702 8 C s 97 -3.261622 4 C s 223 2.546266 9 C s 122 -2.454678 5 C s 238 2.340838 9 C dxy 169 2.247544 7 C s 209 2.228861 8 C dxy 281 2.219416 11 C s 269 2.140512 10 C dyy Vector 435 Occ=0.000000D+00 E= 4.843955D+00 MO Center= 7.6D-01, -1.4D-01, 9.4D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.755762 5 C s 535 3.900938 22 H s 298 -2.926761 11 C dyy 266 2.869806 10 C dxx 248 2.596702 10 C s 281 -2.404645 11 C s 430 2.286593 16 N s 296 2.259884 11 C dxy 277 -2.197099 11 C s 426 -2.090358 16 N s Vector 436 Occ=0.000000D+00 E= 4.878160D+00 MO Center= -1.2D+00, 1.5D-01, -2.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.036432 16 N s 126 -2.175439 5 C s 39 -1.963008 2 N s 296 1.912670 11 C dxy 114 1.851427 4 C dyy 535 1.831924 22 H s 112 1.786701 4 C dxy 211 -1.770201 8 C dyy 97 1.745649 4 C s 190 -1.661932 8 C s Vector 437 Occ=0.000000D+00 E= 4.933230D+00 MO Center= 7.5D-01, -1.3D-01, 1.9D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.244545 12 N s 426 -3.417097 16 N s 39 -2.064450 2 N s 269 -1.776397 10 C dyy 112 1.763581 4 C dxy 97 1.654890 4 C s 196 1.658188 8 C py 281 -1.628222 11 C s 194 1.614676 8 C s 296 1.615985 11 C dxy Vector 438 Occ=0.000000D+00 E= 4.970298D+00 MO Center= 1.4D+00, -5.0D-02, 5.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.740249 4 C s 195 1.623996 8 C px 322 1.509540 12 N dyz 328 -1.469935 12 N dyz 223 -1.365852 9 C s 224 1.353045 9 C px 281 -1.217529 11 C s 426 1.209206 16 N s 310 1.188960 12 N s 253 -1.148621 10 C px Vector 439 Occ=0.000000D+00 E= 4.984875D+00 MO Center= 4.7D-01, -9.0D-01, 1.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.413918 5 C s 281 -1.705660 11 C s 194 -1.035506 8 C s 254 -1.038412 10 C py 320 1.036929 12 N dxz 49 -0.905800 2 N dxz 55 0.879273 2 N dxz 98 0.868206 4 C px 252 -0.867290 10 C s 326 -0.871493 12 N dxz Vector 440 Occ=0.000000D+00 E= 4.997852D+00 MO Center= 1.0D+00, -9.8D-01, 3.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 2.061112 7 C s 281 -1.790407 11 C s 223 1.274401 9 C s 130 -1.262530 5 C s 320 1.158615 12 N dxz 254 -1.086116 10 C py 326 -1.090037 12 N dxz 224 0.981314 9 C px 43 0.867593 2 N s 133 0.803009 5 C pz Vector 441 Occ=0.000000D+00 E= 5.013917D+00 MO Center= -3.9D-01, 1.1D+00, 1.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.522129 5 C s 310 1.377134 12 N s 281 -1.284084 11 C s 39 1.152101 2 N s 436 -1.118645 16 N dxz 196 1.098952 8 C py 442 1.055717 16 N dxz 98 1.042938 4 C px 194 1.011758 8 C s 426 -1.008912 16 N s Vector 442 Occ=0.000000D+00 E= 5.017290D+00 MO Center= -8.7D-01, -2.0D+00, -3.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.603133 2 N dyz 57 -1.469739 2 N dyz 97 -1.303626 4 C s 223 -1.097514 9 C s 126 1.016702 5 C s 113 -0.954958 4 C dxz 525 -0.866381 21 H s 54 0.778353 2 N dxy 99 -0.740885 4 C py 131 0.720184 5 C px Vector 443 Occ=0.000000D+00 E= 5.037900D+00 MO Center= -1.3D+00, 1.7D+00, -1.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 438 1.480508 16 N dyz 444 -1.368551 16 N dyz 194 1.289557 8 C s 128 1.130711 5 C py 210 0.776036 8 C dxz 43 -0.766474 2 N s 132 -0.766969 5 C py 441 0.759754 16 N dxy 208 -0.717199 8 C dxx 505 0.711492 19 H s Vector 444 Occ=0.000000D+00 E= 5.127095D+00 MO Center= 3.7D-01, -8.0D-01, 1.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.678132 4 C dxy 296 2.522434 11 C dxy 281 -2.412085 11 C s 39 2.193368 2 N s 430 2.143592 16 N s 126 -2.122272 5 C s 343 1.666990 13 O s 535 1.527033 22 H s 122 1.411564 5 C s 287 1.371241 11 C py Vector 445 Occ=0.000000D+00 E= 5.135140D+00 MO Center= -5.8D-01, 1.4D+00, 3.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.828154 5 C s 281 1.810274 11 C s 296 -1.658604 11 C dxy 112 -1.637493 4 C dxy 39 -1.417019 2 N s 454 -1.183331 17 O pz 14 1.112980 1 O s 287 -1.040077 11 C py 535 -0.959252 22 H s 450 0.942219 17 O pz Vector 446 Occ=0.000000D+00 E= 5.142034D+00 MO Center= 1.2D+00, -1.0D+00, 6.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.423115 5 C s 133 1.007264 5 C pz 194 0.905025 8 C s 367 -0.845579 14 O pz 372 0.834273 14 O s 316 0.755372 12 N py 426 -0.757379 16 N s 9 0.741243 1 O pz 228 -0.740043 9 C px 363 0.693468 14 O pz Vector 447 Occ=0.000000D+00 E= 5.148484D+00 MO Center= 1.1D+00, -9.2D-01, 4.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 1.257984 17 O s 126 1.190047 5 C s 426 -1.110599 16 N s 257 1.095357 10 C px 267 -1.048769 10 C dxy 39 1.039753 2 N s 97 -0.991640 4 C s 250 0.989794 10 C py 430 -0.938521 16 N s 338 0.881994 13 O pz Vector 448 Occ=0.000000D+00 E= 5.155229D+00 MO Center= 2.0D+00, -8.4D-01, 7.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.583707 9 C s 426 -1.252770 16 N s 39 1.244288 2 N s 43 1.119324 2 N s 367 1.068576 14 O pz 250 1.030625 10 C py 267 -1.013221 10 C dxy 194 0.975393 8 C s 238 0.967993 9 C dxy 459 0.901761 17 O s Vector 449 Occ=0.000000D+00 E= 5.160588D+00 MO Center= -1.1D+00, -5.4D-01, -5.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.264764 1 O s 44 -1.270452 2 N px 128 -1.079103 5 C py 72 -1.056703 3 O s 103 -1.024335 4 C py 43 -1.010625 2 N s 67 -0.946469 3 O pz 431 0.933924 16 N px 314 -0.922443 12 N s 104 -0.824804 4 C pz Vector 450 Occ=0.000000D+00 E= 5.164717D+00 MO Center= 3.9D-01, 3.0D-01, 2.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.684107 2 N s 296 2.482216 11 C dxy 112 2.183789 4 C dxy 314 1.665664 12 N s 128 -1.655116 5 C py 97 -1.593403 4 C s 343 -1.376218 13 O s 169 1.368099 7 C s 250 1.369709 10 C py 98 1.304588 4 C px Vector 451 Occ=0.000000D+00 E= 5.174807D+00 MO Center= -2.0D+00, 3.0D-01, -7.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.046134 7 C s 483 0.933199 18 O pz 147 0.908147 6 H s 223 0.889276 9 C s 316 -0.785409 12 N py 479 -0.741837 18 O pz 343 0.735925 13 O s 127 0.721739 5 C px 123 0.661566 5 C px 515 -0.663300 20 H s Vector 452 Occ=0.000000D+00 E= 5.179562D+00 MO Center= 7.5D-01, 7.8D-01, 4.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -2.899988 16 N s 223 2.762571 9 C s 126 2.375360 5 C s 238 2.334154 9 C dxy 252 -2.242562 10 C s 195 -2.018562 8 C px 169 -1.782079 7 C s 267 -1.736059 10 C dxy 250 1.715626 10 C py 224 -1.664170 9 C px Vector 453 Occ=0.000000D+00 E= 5.188798D+00 MO Center= -7.8D-01, -1.6D-01, -3.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 -1.956973 11 C dxy 238 1.889777 9 C dxy 169 -1.828990 7 C s 130 1.696728 5 C s 223 1.680255 9 C s 209 1.519442 8 C dxy 343 1.479994 13 O s 269 1.417767 10 C dyy 165 1.401218 7 C s 316 -1.374420 12 N py Vector 454 Occ=0.000000D+00 E= 5.204121D+00 MO Center= -6.6D-01, -8.1D-01, -3.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.892596 5 C s 72 2.892679 3 O s 43 -2.347376 2 N s 44 2.339668 2 N px 122 -1.623124 5 C s 102 -1.429794 4 C px 343 1.431202 13 O s 431 1.413343 16 N px 228 1.370154 9 C px 194 -1.349134 8 C s Vector 455 Occ=0.000000D+00 E= 5.215740D+00 MO Center= -7.9D-01, 9.1D-01, -6.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.719179 16 N s 169 3.109537 7 C s 126 -2.631921 5 C s 488 -2.567408 18 O s 199 2.457138 8 C px 130 -2.117046 5 C s 343 2.059619 13 O s 287 -1.932656 11 C py 257 1.851527 10 C px 316 -1.858741 12 N py Vector 456 Occ=0.000000D+00 E= 5.228031D+00 MO Center= -4.3D-01, -9.4D-01, -1.1D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.454667 2 N s 169 3.321472 7 C s 102 2.264084 4 C px 130 -1.948000 5 C s 39 -1.791128 2 N s 343 1.749573 13 O s 133 1.639257 5 C pz 316 -1.609658 12 N py 535 1.577620 22 H s 72 -1.544661 3 O s Vector 457 Occ=0.000000D+00 E= 5.233431D+00 MO Center= 1.8D-02, -5.2D-01, -2.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.533003 3 O s 44 3.270669 2 N px 132 -3.115193 5 C py 14 -3.066968 1 O s 343 -2.905511 13 O s 286 2.514769 11 C px 488 -2.508323 18 O s 316 2.420677 12 N py 45 -2.086843 2 N py 102 -1.935309 4 C px Vector 458 Occ=0.000000D+00 E= 5.258659D+00 MO Center= 1.4D+00, -5.2D-01, 6.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -4.125670 14 O s 430 -3.813076 16 N s 14 3.762153 1 O s 316 -3.412574 12 N py 314 3.329919 12 N s 43 -2.962178 2 N s 459 2.797331 17 O s 286 -2.769290 11 C px 44 -2.498230 2 N px 200 2.214726 8 C py Vector 459 Occ=0.000000D+00 E= 5.271918D+00 MO Center= 2.2D-01, 1.1D+00, 1.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.437142 8 C s 430 -3.118402 16 N s 459 2.823896 17 O s 314 -2.805479 12 N s 126 -2.471842 5 C s 224 2.284229 9 C px 372 2.153207 14 O s 43 2.060781 2 N s 195 1.725329 8 C px 254 -1.532421 10 C py Vector 460 Occ=0.000000D+00 E= 5.280709D+00 MO Center= -1.6D+00, 1.5D+00, -6.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 4.613975 18 O s 431 3.558469 16 N px 430 -3.515229 16 N s 132 2.500164 5 C py 459 -2.201117 17 O s 43 1.995018 2 N s 199 -1.905762 8 C px 72 -1.876457 3 O s 228 1.883168 9 C px 433 1.649147 16 N pz Vector 461 Occ=0.000000D+00 E= 5.293240D+00 MO Center= -1.3D+00, -1.3D+00, -8.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.317040 2 N s 72 -3.705185 3 O s 126 3.396060 5 C s 223 -2.430168 9 C s 44 -2.405687 2 N px 102 2.208281 4 C px 296 1.868920 11 C dxy 114 1.721376 4 C dyy 535 1.696887 22 H s 426 1.672593 16 N s Vector 462 Occ=0.000000D+00 E= 5.375359D+00 MO Center= 4.1D-01, -6.9D-01, 1.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.094467 5 C s 310 -5.881377 12 N s 39 -5.504154 2 N s 281 4.042101 11 C s 426 -3.617237 16 N s 223 3.523924 9 C s 122 -3.177661 5 C s 269 2.833347 10 C dyy 277 -2.644957 11 C s 248 2.257186 10 C s Vector 463 Occ=0.000000D+00 E= 5.517551D+00 MO Center= -7.1D-01, -5.0D-01, -1.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.708376 2 N s 426 -8.040818 16 N s 223 5.773601 9 C s 310 -3.990124 12 N s 225 -3.907904 9 C py 196 3.816081 8 C py 99 3.654943 4 C py 254 -2.774361 10 C py 253 2.485975 10 C px 43 -2.442729 2 N s Vector 464 Occ=0.000000D+00 E= 5.534574D+00 MO Center= 5.1D-01, 6.0D-01, 3.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 8.651785 12 N s 426 -8.213025 16 N s 253 -4.400247 10 C px 281 -3.820068 11 C s 194 3.633795 8 C s 39 -3.205947 2 N s 224 2.607942 9 C px 196 2.507827 8 C py 97 2.415892 4 C s 248 -2.382148 10 C s Vector 465 Occ=0.000000D+00 E= 5.586525D+00 MO Center= 4.1D-01, -3.5D-01, 2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.080953 7 C s 252 2.546572 10 C s 253 -2.411604 10 C px 126 -2.354972 5 C s 281 -2.106953 11 C s 97 2.019111 4 C s 54 1.956705 2 N dxy 196 -1.906622 8 C py 225 1.911919 9 C py 194 1.866710 8 C s Vector 466 Occ=0.000000D+00 E= 5.596853D+00 MO Center= 4.1D-01, -6.1D-02, 2.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 2.449051 10 C dxy 325 2.457204 12 N dxy 223 -2.072293 9 C s 112 -1.733549 4 C dxy 310 1.666696 12 N s 253 -1.512108 10 C px 128 1.443174 5 C py 252 1.236300 10 C s 54 -1.194302 2 N dxy 56 1.101066 2 N dyy Vector 467 Occ=0.000000D+00 E= 5.651559D+00 MO Center= -1.4D+00, 9.4D-01, -1.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 2.818378 16 N dxy 430 -2.538222 16 N s 196 2.462435 8 C py 281 -2.385672 11 C s 428 2.343534 16 N py 195 -2.282416 8 C px 54 1.991762 2 N dxy 209 -1.988698 8 C dxy 223 1.879515 9 C s 99 1.774946 4 C py Vector 468 Occ=0.000000D+00 E= 5.665720D+00 MO Center= 9.3D-01, -1.3D+00, 3.4D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.637487 10 C px 223 2.542056 9 C s 311 2.053145 12 N px 112 -2.023593 4 C dxy 252 -1.825551 10 C s 41 1.630535 2 N py 54 1.624036 2 N dxy 99 1.605919 4 C py 249 1.439670 10 C px 324 -1.429075 12 N dxx Vector 469 Occ=0.000000D+00 E= 5.779770D+00 MO Center= -1.1D-01, 1.3D+00, 2.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.367891 5 C s 267 3.762364 10 C dxy 209 3.205931 8 C dxy 325 2.926361 12 N dxy 225 -2.870562 9 C py 97 -2.777167 4 C s 238 2.761431 9 C dxy 122 -2.479293 5 C s 196 2.305050 8 C py 212 2.219312 8 C dyz Vector 470 Occ=0.000000D+00 E= 5.799497D+00 MO Center= 4.8D-02, -1.5D+00, 3.8D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.769432 5 C s 112 -4.450081 4 C dxy 296 -3.703259 11 C dxy 267 -3.684261 10 C dxy 325 -2.848197 12 N dxy 194 -2.752574 8 C s 122 -2.535802 5 C s 277 2.340430 11 C s 115 -2.071720 4 C dyz 281 -2.059723 11 C s Vector 471 Occ=0.000000D+00 E= 5.988800D+00 MO Center= 8.4D-01, 2.2D+00, 7.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 4.160802 9 C py 252 4.112995 10 C s 196 -3.509202 8 C py 426 2.582182 16 N s 223 -2.384230 9 C s 401 -2.307652 15 O s 126 -2.273256 5 C s 253 -2.102959 10 C px 546 2.098485 23 H s 254 1.977833 10 C py Vector 472 Occ=0.000000D+00 E= 6.238635D+00 MO Center= -1.7D-01, 2.2D+00, 4.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.414467 8 C s 223 -1.905577 9 C s 224 1.853687 9 C px 252 1.862523 10 C s 238 -1.789646 9 C dxy 426 1.660851 16 N s 195 1.522835 8 C px 196 -1.421524 8 C py 221 -1.377729 9 C py 395 -1.356908 15 O py Vector 473 Occ=0.000000D+00 E= 6.338628D+00 MO Center= -3.1D-01, 1.9D+00, 3.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 2.793811 8 C dxy 238 2.287743 9 C dxy 252 -2.221660 10 C s 430 -1.891355 16 N s 281 1.589492 11 C s 441 -1.572474 16 N dxy 210 1.519665 8 C dxz 223 1.508424 9 C s 424 -1.405535 16 N py 237 -1.343071 9 C dxx Vector 474 Occ=0.000000D+00 E= 6.374220D+00 MO Center= -1.7D-01, -1.6D+00, -1.8D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 2.248144 9 C dxy 269 2.183145 10 C dyy 112 -2.103218 4 C dxy 223 2.082173 9 C s 194 -2.048588 8 C s 39 2.002352 2 N s 126 1.928982 5 C s 277 -1.730480 11 C s 122 -1.654702 5 C s 209 1.597750 8 C dxy Vector 475 Occ=0.000000D+00 E= 6.394740D+00 MO Center= 1.8D+00, -9.6D-01, 6.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 269 2.256036 10 C dyy 126 1.949694 5 C s 327 -1.956045 12 N dyy 97 -1.529497 4 C s 310 1.420311 12 N s 307 -1.386781 12 N px 314 -1.385820 12 N s 43 1.323892 2 N s 238 1.281124 9 C dxy 366 1.252763 14 O py Vector 476 Occ=0.000000D+00 E= 6.478686D+00 MO Center= -1.8D+00, 1.9D+00, -1.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.856700 16 N px 481 1.746271 18 O px 488 1.434484 18 O s 440 -1.377162 16 N dxx 498 1.337381 18 O dxx 459 -1.147390 17 O s 223 1.020268 9 C s 500 0.965353 18 O dxz 196 -0.958375 8 C py 477 -0.928356 18 O px Vector 477 Occ=0.000000D+00 E= 6.507819D+00 MO Center= -7.3D-02, -1.6D+00, 8.6D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.506264 2 N px 98 -1.415031 4 C px 308 1.229385 12 N py 325 1.158092 12 N dxy 126 -1.135160 5 C s 14 -1.101691 1 O s 40 1.089507 2 N px 254 -1.063085 10 C py 282 -1.044595 11 C px 8 -1.030751 1 O py Vector 478 Occ=0.000000D+00 E= 6.522670D+00 MO Center= 1.8D+00, -1.0D+00, 5.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 1.975736 12 N py 325 1.930281 12 N dxy 254 -1.765217 10 C py 281 -1.735091 11 C s 126 1.399203 5 C s 312 1.239135 12 N py 337 1.221296 13 O py 267 1.151442 10 C dxy 343 -1.139344 13 O s 98 1.115604 4 C px Vector 479 Occ=0.000000D+00 E= 6.858415D+00 MO Center= -7.1D-01, -3.5D+00, -1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.185948 1 O dxz 22 0.829485 1 O dyz 223 0.636723 9 C s 26 -0.578658 1 O dxz 18 -0.548320 1 O dxx 80 -0.517224 3 O dyz 126 0.497989 5 C s 23 0.494791 1 O dzz 97 -0.447863 4 C s 169 -0.447802 7 C s Vector 480 Occ=0.000000D+00 E= 6.864466D+00 MO Center= 3.2D+00, -7.9D-01, 1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 1.162209 14 O dxz 380 0.937666 14 O dyz 310 0.774059 12 N s 351 0.697500 13 O dyz 314 0.631483 12 N s 384 -0.575290 14 O dxz 97 0.494481 4 C s 349 -0.460473 13 O dxz 386 -0.454173 14 O dyz 376 -0.451149 14 O dxx Vector 481 Occ=0.000000D+00 E= 6.873572D+00 MO Center= -5.9D-01, 2.9D+00, 4.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.191544 17 O dxz 169 -0.712317 7 C s 407 0.690069 15 O dxz 126 0.663246 5 C s 471 -0.595285 17 O dxz 467 -0.581154 17 O dyz 409 -0.512111 15 O dyz 281 0.474536 11 C s 463 -0.445256 17 O dxx 133 -0.396061 5 C pz Vector 482 Occ=0.000000D+00 E= 6.893490D+00 MO Center= -9.1D-01, -1.5D+00, -3.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.292849 3 O dyz 194 -0.807841 8 C s 128 0.691647 5 C py 86 -0.665941 3 O dyz 349 -0.625984 13 O dxz 22 0.527598 1 O dyz 77 -0.493471 3 O dxy 98 -0.487947 4 C px 546 0.473783 23 H s 254 -0.464653 10 C py Vector 483 Occ=0.000000D+00 E= 6.897016D+00 MO Center= 2.1D+00, -2.7D-01, 6.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.818075 11 C s 349 1.185352 13 O dxz 169 0.826489 7 C s 546 -0.811743 23 H s 80 0.789995 3 O dyz 253 0.690073 10 C px 351 -0.675315 13 O dyz 378 0.643553 14 O dxz 401 0.639463 15 O s 252 -0.635528 10 C s Vector 484 Occ=0.000000D+00 E= 6.902336D+00 MO Center= -2.2D+00, 1.7D+00, -3.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.320147 7 C s 496 -1.221969 18 O dyz 223 1.070490 9 C s 252 -0.941321 10 C s 97 -0.771165 4 C s 130 -0.762783 5 C s 148 0.701395 6 H s 131 0.675518 5 C px 502 0.630538 18 O dyz 281 0.614455 11 C s Vector 485 Occ=0.000000D+00 E= 6.963883D+00 MO Center= 2.0D+00, -6.8D-01, 6.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -2.135829 12 N s 126 2.090751 5 C s 43 -1.603036 2 N s 252 1.478374 10 C s 257 0.973734 10 C px 535 0.912027 22 H s 169 -0.870580 7 C s 296 0.844163 11 C dxy 165 -0.790936 7 C s 194 0.695313 8 C s Vector 486 Occ=0.000000D+00 E= 6.971425D+00 MO Center= 6.4D-01, -2.4D+00, 2.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.207113 2 N s 281 2.203918 11 C s 253 1.661464 10 C px 194 -1.257301 8 C s 314 -1.195180 12 N s 97 -1.147602 4 C s 252 -1.084538 10 C s 310 -1.031340 12 N s 254 0.985055 10 C py 283 0.899383 11 C py Vector 487 Occ=0.000000D+00 E= 7.000012D+00 MO Center= 2.2D+00, -7.1D-01, 8.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.825398 11 C s 223 -2.315105 9 C s 97 -1.567483 4 C s 128 1.540054 5 C py 254 1.502192 10 C py 312 -1.498266 12 N py 43 1.294221 2 N s 98 -1.231231 4 C px 339 1.047788 13 O s 195 1.042142 8 C px Vector 488 Occ=0.000000D+00 E= 7.024670D+00 MO Center= -2.0D+00, 1.8D+00, -2.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -2.390823 9 C s 165 2.355178 7 C s 430 2.202243 16 N s 169 1.780300 7 C s 195 1.749100 8 C px 98 1.495838 4 C px 99 -1.338725 4 C py 129 1.335737 5 C pz 199 1.182293 8 C px 281 -1.121336 11 C s Vector 489 Occ=0.000000D+00 E= 7.036633D+00 MO Center= -1.1D+00, -1.4D+00, -3.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.977064 11 C s 98 -1.978743 4 C px 254 1.800754 10 C py 196 -1.711596 8 C py 165 -1.682393 7 C s 169 -1.462214 7 C s 194 1.428723 8 C s 129 -1.282194 5 C pz 128 -1.134397 5 C py 41 -1.119193 2 N py Vector 490 Occ=0.000000D+00 E= 7.041988D+00 MO Center= -1.7D+00, 1.8D+00, -1.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 2.383567 5 C py 223 2.029113 9 C s 169 -1.554116 7 C s 99 1.492835 4 C py 194 -1.490223 8 C s 196 1.439720 8 C py 430 -1.400573 16 N s 225 -1.392478 9 C py 254 -1.268076 10 C py 496 1.061643 18 O dyz Vector 491 Occ=0.000000D+00 E= 7.052313D+00 MO Center= -1.1D+00, -2.7D+00, -4.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.625025 5 C py 196 1.178914 8 C py 281 -1.133631 11 C s 22 -0.979609 1 O dyz 254 -0.949481 10 C py 97 0.886021 4 C s 194 -0.889609 8 C s 225 -0.757248 9 C py 169 0.707758 7 C s 81 0.662965 3 O dzz Vector 492 Occ=0.000000D+00 E= 7.055788D+00 MO Center= 2.7D+00, -6.2D-01, 9.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 380 1.014813 14 O dyz 349 0.818492 13 O dxz 351 0.797938 13 O dyz 386 -0.734404 14 O dyz 328 -0.711519 12 N dyz 378 -0.710018 14 O dxz 357 -0.579961 13 O dyz 355 -0.568600 13 O dxz 281 0.564836 11 C s 546 -0.517629 23 H s Vector 493 Occ=0.000000D+00 E= 7.074622D+00 MO Center= -1.3D+00, 2.4D+00, 1.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 -0.910671 18 O dxz 467 0.899936 17 O dyz 169 0.672680 7 C s 409 -0.607252 15 O dyz 500 0.597932 18 O dxz 473 -0.592567 17 O dyz 165 0.507926 7 C s 429 -0.495051 16 N pz 197 0.488573 8 C pz 497 -0.461581 18 O dzz Vector 494 Occ=0.000000D+00 E= 7.086346D+00 MO Center= -8.9D-01, -2.5D+00, -2.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -1.018172 7 C s 78 0.976783 3 O dxz 22 0.833073 1 O dyz 281 0.792043 11 C s 223 -0.763291 9 C s 84 -0.654951 3 O dxz 165 -0.654512 7 C s 20 -0.650502 1 O dxz 133 -0.609749 5 C pz 42 0.563388 2 N pz Vector 495 Occ=0.000000D+00 E= 7.100459D+00 MO Center= 2.0D+00, 1.1D+00, 9.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.680727 11 C s 254 2.003666 10 C py 223 -1.546370 9 C s 283 0.976587 11 C py 409 -0.936704 15 O dyz 97 -0.925749 4 C s 351 0.858401 13 O dyz 224 -0.804078 9 C px 380 -0.786557 14 O dyz 312 -0.779039 12 N py Vector 496 Occ=0.000000D+00 E= 7.100570D+00 MO Center= 1.5D+00, 6.6D-01, 7.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 1.164370 10 C py 126 1.021261 5 C s 223 -0.978477 9 C s 169 0.910267 7 C s 351 0.818871 13 O dyz 380 -0.792133 14 O dyz 409 0.622282 15 O dyz 430 0.614101 16 N s 225 0.596453 9 C py 133 0.591944 5 C pz Vector 497 Occ=0.000000D+00 E= 7.111325D+00 MO Center= -2.4D-01, 2.4D+00, 4.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 1.010166 15 O dxz 465 -0.744144 17 O dxz 413 -0.695230 15 O dxz 409 -0.665162 15 O dyz 494 0.659409 18 O dxz 223 0.547729 9 C s 500 -0.506723 18 O dxz 471 0.472934 17 O dxz 415 0.451215 15 O dyz 442 -0.420322 16 N dxz Vector 498 Occ=0.000000D+00 E= 7.178497D+00 MO Center= 1.2D+00, -1.4D+00, 4.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.066572 5 C py 312 0.839235 12 N py 77 -0.815831 3 O dxy 254 -0.795381 10 C py 195 0.661905 8 C px 165 0.646325 7 C s 224 0.641306 9 C px 252 0.636297 10 C s 83 0.571173 3 O dxy 98 -0.570870 4 C px Vector 499 Occ=0.000000D+00 E= 7.188421D+00 MO Center= 5.8D-01, -1.7D+00, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.862660 11 C s 97 -1.612153 4 C s 283 1.154809 11 C py 126 1.120081 5 C s 252 -1.005895 10 C s 196 -0.995317 8 C py 99 -0.985819 4 C py 77 0.973829 3 O dxy 296 -0.934191 11 C dxy 128 -0.875749 5 C py Vector 500 Occ=0.000000D+00 E= 7.204050D+00 MO Center= -1.6D+00, 2.5D+00, 6.8D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.746639 8 C s 493 1.296184 18 O dxy 128 -1.171793 5 C py 464 -1.093583 17 O dxy 281 -0.976501 11 C s 499 -0.962097 18 O dxy 470 0.843708 17 O dxy 224 0.823515 9 C px 455 -0.769706 17 O s 98 0.711971 4 C px Vector 501 Occ=0.000000D+00 E= 7.267428D+00 MO Center= -8.2D-01, 2.7D+00, 3.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.318395 16 N s 455 -2.023456 17 O s 238 1.160705 9 C dxy 195 1.138079 8 C px 223 -0.922733 9 C s 126 0.903527 5 C s 43 0.840553 2 N s 314 0.823374 12 N s 209 0.805004 8 C dxy 474 0.808745 17 O dzz Vector 502 Occ=0.000000D+00 E= 7.315391D+00 MO Center= 7.4D-01, -7.6D-01, 3.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.343196 2 N s 310 1.877535 12 N s 169 1.611070 7 C s 43 1.589416 2 N s 99 1.512283 4 C py 311 -1.511689 12 N px 41 1.495101 2 N py 430 1.395799 16 N s 281 -1.384372 11 C s 253 -1.262040 10 C px Vector 503 Occ=0.000000D+00 E= 7.351203D+00 MO Center= 3.0D-01, -1.6D+00, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.466796 2 N s 310 -3.496470 12 N s 223 2.967988 9 C s 97 -2.927402 4 C s 99 2.864859 4 C py 253 2.404259 10 C px 41 1.980166 2 N py 43 1.906784 2 N s 282 -1.790283 11 C px 252 1.738272 10 C s Vector 504 Occ=0.000000D+00 E= 7.356582D+00 MO Center= -2.8D-01, 2.0D+00, 3.7D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -3.535826 16 N s 426 -3.473382 16 N s 310 3.393621 12 N s 194 3.052966 8 C s 281 -2.667668 11 C s 253 -2.537881 10 C px 397 -2.289173 15 O s 428 2.139471 16 N py 195 -1.793373 8 C px 196 1.721728 8 C py Vector 505 Occ=0.000000D+00 E= 7.485699D+00 MO Center= 5.4D-01, 1.9D+00, 6.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.062150 15 O s 426 -4.759012 16 N s 225 -4.660065 9 C py 252 -4.455905 10 C s 196 3.576697 8 C py 398 -2.469365 15 O px 219 -2.412997 9 C s 223 2.326634 9 C s 240 -2.291901 9 C dyy 126 2.237322 5 C s Vector 506 Occ=0.000000D+00 E= 7.513356D+00 MO Center= 5.6D-01, 1.5D+00, 5.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 4.986106 15 O s 223 3.968039 9 C s 225 -3.918568 9 C py 126 3.640573 5 C s 281 3.335196 11 C s 253 3.179280 10 C px 194 -2.964478 8 C s 252 -2.851383 10 C s 196 2.787881 8 C py 219 -2.156286 9 C s Vector 507 Occ=0.000000D+00 E= 7.521470D+00 MO Center= -7.7D-01, -2.0D+00, -2.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.324740 2 N s 68 3.062519 3 O s 10 2.224387 1 O s 281 -2.221471 11 C s 368 2.031285 14 O s 484 -1.582235 18 O s 312 1.560030 12 N py 69 1.497401 3 O px 41 1.451529 2 N py 430 -1.378478 16 N s Vector 508 Occ=0.000000D+00 E= 7.528670D+00 MO Center= 1.4D+00, -4.5D-01, 5.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 3.353328 14 O s 314 2.287528 12 N s 484 -1.844536 18 O s 10 -1.723212 1 O s 430 -1.685266 16 N s 370 1.593292 14 O py 311 -1.542312 12 N px 43 -1.504555 2 N s 253 -1.467467 10 C px 254 -1.358166 10 C py Vector 509 Occ=0.000000D+00 E= 7.547696D+00 MO Center= 1.1D+00, 4.0D-01, 6.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 3.619191 13 O s 312 -3.305893 12 N py 254 3.235815 10 C py 455 -2.979502 17 O s 10 2.789103 1 O s 368 -2.721138 14 O s 225 2.063557 9 C py 196 -1.887383 8 C py 223 -1.752851 9 C s 98 1.569880 4 C px Vector 510 Occ=0.000000D+00 E= 7.572206D+00 MO Center= 8.7D-02, -8.8D-01, 1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.050151 9 C s 281 -4.823796 11 C s 68 -3.878455 3 O s 10 3.383713 1 O s 98 3.352841 4 C px 312 3.345977 12 N py 339 -3.278899 13 O s 40 -3.092355 2 N px 254 -2.778737 10 C py 368 2.748886 14 O s Vector 511 Occ=0.000000D+00 E= 7.582624D+00 MO Center= -1.4D+00, 6.2D-01, -8.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.275943 5 C s 223 -4.829297 9 C s 484 -4.296022 18 O s 455 4.246518 17 O s 195 3.924067 8 C px 427 -3.739234 16 N px 98 3.613863 4 C px 281 -3.465510 11 C s 10 3.405902 1 O s 68 -3.019738 3 O s Vector 512 Occ=0.000000D+00 E= 7.666619D+00 MO Center= -2.2D-02, 2.6D+00, 5.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -2.908222 16 N s 484 -2.832649 18 O s 194 2.793380 8 C s 427 -2.293025 16 N px 126 2.127005 5 C s 196 1.858632 8 C py 238 1.856643 9 C dxy 223 -1.750268 9 C s 455 1.705530 17 O s 209 1.548545 8 C dxy Vector 513 Occ=0.000000D+00 E= 7.693329D+00 MO Center= 9.9D-01, 2.3D+00, 8.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.257775 9 C px 195 2.708241 8 C px 399 2.412672 15 O py 412 -2.372586 15 O dxy 401 -2.350591 15 O s 545 -2.235731 23 H s 194 1.957693 8 C s 551 -1.807541 23 H px 406 1.782504 15 O dxy 254 -1.757915 10 C py Vector 514 Occ=0.000000D+00 E= 8.770249D+00 MO Center= 6.8D-01, -4.8D-01, 2.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.442977 11 C s 252 3.619401 10 C s 97 3.440997 4 C s 248 3.456122 10 C s 219 2.920986 9 C s 314 -2.698087 12 N s 281 2.369427 11 C s 93 2.301697 4 C s 223 2.230201 9 C s 169 2.115691 7 C s Vector 515 Occ=0.000000D+00 E= 8.810513D+00 MO Center= 1.7D-01, 2.8D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.223508 9 C s 194 4.058860 8 C s 223 3.414533 9 C s 97 -3.071046 4 C s 190 2.927401 8 C s 277 -2.742895 11 C s 93 -2.591742 4 C s 430 -2.317620 16 N s 43 2.255084 2 N s 236 -2.104555 9 C dzz Vector 516 Occ=0.000000D+00 E= 8.939141D+00 MO Center= -2.0D-01, 1.5D-02, -5.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.483374 10 C s 165 5.250601 7 C s 194 -3.708645 8 C s 190 -3.145648 8 C s 248 3.141344 10 C s 97 -3.104788 4 C s 126 -2.926720 5 C s 169 2.889940 7 C s 161 2.793202 7 C s 430 2.694870 16 N s Vector 517 Occ=0.000000D+00 E= 8.972292D+00 MO Center= -7.1D-01, -7.4D-02, -1.3D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.831430 7 C s 126 -5.725585 5 C s 169 5.562538 7 C s 161 3.922859 7 C s 252 -3.707290 10 C s 130 -2.451212 5 C s 97 2.363469 4 C s 173 -2.315812 7 C dxx 176 -2.313455 7 C dyy 179 -2.314998 7 C dxx Vector 518 Occ=0.000000D+00 E= 9.012177D+00 MO Center= -1.2D+00, -6.6D-02, -1.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.622603 5 C s 122 4.218439 5 C s 169 4.225161 7 C s 161 3.446411 7 C s 140 -2.991872 5 C dxx 143 -2.940813 5 C dyy 145 -2.852421 5 C dzz 139 -2.744721 5 C dzz 134 -2.698528 5 C dxx 137 -2.687766 5 C dyy Vector 519 Occ=0.000000D+00 E= 9.038200D+00 MO Center= -4.2D-02, 2.0D-01, 7.6D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.435048 8 C s 223 -7.039982 9 C s 97 -4.505462 4 C s 281 3.586356 11 C s 190 2.925050 8 C s 252 2.668086 10 C s 93 -2.645498 4 C s 219 -2.622610 9 C s 126 -2.366555 5 C s 277 2.175317 11 C s Vector 520 Occ=0.000000D+00 E= 9.137534D+00 MO Center= 3.5D-01, -5.9D-01, 1.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.940046 11 C s 97 7.366041 4 C s 252 6.894160 10 C s 223 -5.407513 9 C s 126 -5.027001 5 C s 194 4.578795 8 C s 277 -3.093449 11 C s 93 2.428910 4 C s 248 2.254733 10 C s 300 1.857744 11 C dzz Vector 521 Occ=0.000000D+00 E= 1.283882D+01 MO Center= 6.6D-01, -1.2D+00, 2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.298274 2 N s 310 -5.236502 12 N s 35 4.713855 2 N s 306 -4.606607 12 N s 52 -2.263713 2 N dzz 47 -2.251778 2 N dxx 50 -2.261470 2 N dyy 318 2.216385 12 N dxx 323 2.218838 12 N dzz 321 2.195777 12 N dyy Vector 522 Occ=0.000000D+00 E= 1.285186D+01 MO Center= 7.6D-01, -5.5D-01, 3.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.524115 12 N s 306 4.761305 12 N s 39 4.416174 2 N s 35 3.823400 2 N s 426 -3.180638 16 N s 422 -2.738344 16 N s 318 -2.304882 12 N dxx 323 -2.307904 12 N dzz 321 -2.287039 12 N dyy 327 -1.958189 12 N dyy Vector 523 Occ=0.000000D+00 E= 1.287989D+01 MO Center= -1.3D+00, 1.2D+00, -9.0D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.438615 16 N s 422 5.820256 16 N s 39 3.710336 2 N s 434 -2.862232 16 N dxx 437 -2.870223 16 N dyy 439 -2.873899 16 N dzz 35 2.818935 2 N s 440 -2.496432 16 N dxx 445 -2.506555 16 N dzz 443 -2.463898 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.792774D+01 MO Center= 8.6D-01, -8.7D-01, 3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -5.048906 12 N s 43 4.942350 2 N s 364 -3.473861 14 O s 64 3.395065 3 O s 339 -3.371184 13 O s 335 -3.352994 13 O s 6 3.320967 1 O s 10 3.289359 1 O s 368 -3.284741 14 O s 68 3.246760 3 O s Vector 525 Occ=0.000000D+00 E= 1.795309D+01 MO Center= -6.8D-01, 2.2D+00, 3.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.296466 16 N s 451 5.008260 17 O s 455 4.937005 17 O s 459 -4.322272 17 O s 480 3.986887 18 O s 484 3.833497 18 O s 488 -3.552316 18 O s 314 -3.520541 12 N s 223 -2.670892 9 C s 397 -2.635626 15 O s Vector 526 Occ=0.000000D+00 E= 1.796413D+01 MO Center= 5.8D-01, -1.8D+00, 1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.972734 2 N s 314 5.712654 12 N s 64 4.045380 3 O s 68 3.986646 3 O s 6 3.927781 1 O s 10 3.920217 1 O s 14 -3.812262 1 O s 335 3.596615 13 O s 339 3.579959 13 O s 72 -3.427415 3 O s Vector 527 Occ=0.000000D+00 E= 1.803016D+01 MO Center= 1.3D-01, 1.9D+00, 5.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.498872 15 O s 393 5.727770 15 O s 430 5.295370 16 N s 488 -4.609587 18 O s 484 4.312965 18 O s 480 4.023632 18 O s 223 3.710438 9 C s 314 2.987843 12 N s 252 -2.666713 10 C s 405 -2.604955 15 O dxx Vector 528 Occ=0.000000D+00 E= 1.814358D+01 MO Center= 1.0D+00, -1.6D+00, 3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.839986 1 O s 343 -5.503130 13 O s 372 5.381092 14 O s 72 -5.014060 3 O s 10 -4.422536 1 O s 316 4.420733 12 N py 339 4.263020 13 O s 368 -4.263787 14 O s 68 3.979555 3 O s 6 -3.759339 1 O s Vector 529 Occ=0.000000D+00 E= 1.815441D+01 MO Center= 5.4D-01, -1.3D+00, 2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -5.797290 3 O s 14 5.574897 1 O s 343 5.496326 13 O s 372 -5.384543 14 O s 316 -4.823027 12 N py 68 4.418887 3 O s 10 -4.274491 1 O s 44 -4.144032 2 N px 339 -4.086595 13 O s 368 4.014662 14 O s Vector 530 Occ=0.000000D+00 E= 1.818411D+01 MO Center= -1.2D+00, 2.3D+00, 1.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.028056 17 O s 488 -6.722488 18 O s 455 -6.193980 17 O s 484 5.349030 18 O s 451 -4.883570 17 O s 480 4.283342 18 O s 431 -4.241853 16 N px 432 -3.651946 16 N py 397 -2.783075 15 O s 433 -2.598983 16 N pz Vector 531 Occ=0.000000D+00 E= 3.554411D+01 MO Center= -1.1D+00, -7.4D-02, -2.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.677508 7 C s 169 5.725846 7 C s 161 5.271112 7 C s 157 -4.292967 7 C s 126 3.266345 5 C s 184 -2.950364 7 C dzz 182 -2.848850 7 C dyy 179 -2.765527 7 C dxx 133 2.733646 5 C pz 178 -2.653859 7 C dzz Vector 532 Occ=0.000000D+00 E= 3.569977D+01 MO Center= 3.7D-01, -3.5D-01, 1.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.456325 11 C s 194 4.110538 8 C s 97 4.038573 4 C s 126 3.830094 5 C s 252 3.838596 10 C s 169 3.331988 7 C s 219 3.023684 9 C s 273 -2.673226 11 C s 281 2.600587 11 C s 248 2.177851 10 C s Vector 533 Occ=0.000000D+00 E= 3.615503D+01 MO Center= 4.1D-01, -2.8D-02, 2.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.179898 9 C s 277 -3.983175 11 C s 281 -3.357169 11 C s 223 3.336260 9 C s 215 -2.888795 9 C s 194 2.742957 8 C s 273 2.753684 11 C s 97 -2.324632 4 C s 190 2.163101 8 C s 237 -2.105927 9 C dxx Vector 534 Occ=0.000000D+00 E= 3.625258D+01 MO Center= -1.2D-02, 3.1D-01, -8.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.964765 10 C s 194 -6.123118 8 C s 126 4.116946 5 C s 165 -3.834550 7 C s 281 -3.444390 11 C s 190 -3.224540 8 C s 248 3.110145 10 C s 314 -3.081353 12 N s 186 2.841889 8 C s 244 -2.756625 10 C s Vector 535 Occ=0.000000D+00 E= 3.634852D+01 MO Center= -1.4D-01, -4.1D-01, -5.5D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.137972 4 C s 223 5.285953 9 C s 194 -4.864760 8 C s 252 -3.951217 10 C s 93 3.738584 4 C s 281 -3.283593 11 C s 89 -3.265109 4 C s 43 -3.077346 2 N s 114 -2.842547 4 C dyy 116 -2.348034 4 C dzz Vector 536 Occ=0.000000D+00 E= 3.669021D+01 MO Center= -1.8D-01, -9.9D-02, -2.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.333752 5 C s 252 -5.113547 10 C s 122 4.381589 5 C s 223 4.090882 9 C s 281 3.845407 11 C s 248 -3.822525 10 C s 165 -3.470768 7 C s 118 -3.394286 5 C s 97 -3.323733 4 C s 194 -3.205982 8 C s Vector 537 Occ=0.000000D+00 E= 3.684606D+01 MO Center= -2.5D-01, -6.6D-02, -1.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.366672 5 C s 97 4.093750 4 C s 194 3.855310 8 C s 165 -3.374488 7 C s 223 -3.215771 9 C s 93 3.145089 4 C s 281 -3.061522 11 C s 190 3.003665 8 C s 219 -2.834700 9 C s 43 -2.602365 2 N s Vector 538 Occ=0.000000D+00 E= 5.106761D+01 MO Center= -3.1D-02, -1.4D+00, 1.8D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.668596 2 N s 310 -4.597183 12 N s 35 4.199365 2 N s 31 -3.509457 2 N s 306 -2.948204 12 N s 426 -2.461351 16 N s 302 2.442702 12 N s 58 -2.200753 2 N dzz 56 -2.168321 2 N dyy 53 -2.144251 2 N dxx Vector 539 Occ=0.000000D+00 E= 5.113144D+01 MO Center= 7.5D-01, 7.0D-01, 4.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.376032 12 N s 426 -5.795770 16 N s 306 3.878953 12 N s 422 -3.376603 16 N s 302 -3.258228 12 N s 418 2.911021 16 N s 39 2.065587 2 N s 329 -2.068578 12 N dzz 324 -2.043643 12 N dxx 327 -1.988759 12 N dyy Vector 540 Occ=0.000000D+00 E= 5.139889D+01 MO Center= -6.1D-01, 1.7D-01, 8.4D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.856579 16 N s 39 5.725219 2 N s 310 3.738955 12 N s 422 3.617595 16 N s 418 -3.155705 16 N s 35 2.995540 2 N s 31 -2.609143 2 N s 306 2.344731 12 N s 440 -2.099314 16 N dxx 445 -2.104050 16 N dzz Vector 541 Occ=0.000000D+00 E= 6.771662D+01 MO Center= 1.2D+00, -1.4D+00, 4.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.857604 12 N s 43 -6.120122 2 N s 368 4.014879 14 O s 343 -3.913364 13 O s 339 3.657677 13 O s 10 -3.588270 1 O s 372 -3.390028 14 O s 68 -3.345322 3 O s 72 3.333664 3 O s 14 3.179317 1 O s Vector 542 Occ=0.000000D+00 E= 6.784515D+01 MO Center= 3.9D-02, 6.3D-01, 2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.917914 12 N s 430 -5.891492 16 N s 43 4.434434 2 N s 455 -3.702823 17 O s 459 3.562231 17 O s 343 -3.163102 13 O s 339 3.105397 13 O s 484 -2.965718 18 O s 68 2.911781 3 O s 372 -2.886841 14 O s Vector 543 Occ=0.000000D+00 E= 6.789733D+01 MO Center= -5.5D-01, 2.8D-01, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.145166 16 N s 43 6.369790 2 N s 459 -3.949060 17 O s 455 3.907485 17 O s 314 3.846315 12 N s 14 -3.510116 1 O s 10 3.417738 1 O s 484 3.139166 18 O s 488 -3.042694 18 O s 68 2.737346 3 O s Vector 544 Occ=0.000000D+00 E= 6.824012D+01 MO Center= -2.8D-01, 2.1D+00, 3.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -6.626776 18 O s 397 6.399130 15 O s 484 5.328103 18 O s 430 4.613070 16 N s 223 4.370223 9 C s 393 3.703859 15 O s 389 -3.271991 15 O s 431 -3.196608 16 N px 480 3.152262 18 O s 252 -2.959486 10 C s Vector 545 Occ=0.000000D+00 E= 6.848475D+01 MO Center= 1.9D+00, -8.2D-01, 6.7D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 7.499602 13 O s 372 -7.357537 14 O s 316 -6.274507 12 N py 339 -5.247434 13 O s 368 5.251549 14 O s 14 -4.978597 1 O s 72 3.875108 3 O s 10 3.449980 1 O s 335 -3.057656 13 O s 364 3.006932 14 O s Vector 546 Occ=0.000000D+00 E= 6.855297D+01 MO Center= -2.7D-01, -2.2D+00, -8.0D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -8.011286 3 O s 14 7.874444 1 O s 44 -5.754220 2 N px 68 5.666173 3 O s 10 -5.463583 1 O s 343 4.867697 13 O s 372 -4.768762 14 O s 316 -4.421106 12 N py 339 -3.315932 13 O s 368 3.224776 14 O s Vector 547 Occ=0.000000D+00 E= 6.879327D+01 MO Center= -8.1D-01, 2.6D+00, 3.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.116277 17 O s 488 -6.634108 18 O s 455 -6.593401 17 O s 484 4.759776 18 O s 397 -4.691729 15 O s 431 -4.482568 16 N px 432 -4.211572 16 N py 451 -3.375573 17 O s 447 3.019260 17 O s 433 -2.837145 16 N pz center of mass -------------- x = 0.04572641 y = 0.00932570 z = 0.05257256 moments of inertia (a.u.) ------------------ 4060.409722015924 5.442584739233 -1058.076175127971 5.442584739233 3651.898923160620 -340.183325489264 -1058.076175127971 -340.183325489264 6385.608550501304 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 -0.300292 -0.913539 -0.913539 1.526786 1 0 1 0 0.291030 -0.638541 -0.638541 1.568111 1 0 0 1 -0.609627 -0.181540 -0.181540 -0.246547 2 2 0 0 -106.867453 -812.377905 -812.377905 1517.888356 2 1 1 0 0.740335 2.742103 2.742103 -4.743871 2 1 0 1 -10.140449 -280.113152 -280.113152 550.085856 2 0 2 0 -107.482002 -916.523003 -916.523003 1725.564004 2 0 1 1 -2.442916 -87.732272 -87.732272 173.021628 2 0 0 2 -75.621962 -223.630342 -223.630342 371.638721 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.991783 -6.940862 -0.189766 0.000303 -0.000269 -0.000055 2 N -2.150067 -4.991633 -0.789342 -0.000049 -0.000115 0.000041 3 O -4.334869 -5.034040 -1.655210 -0.000379 0.000049 -0.000007 4 C -0.978323 -2.579811 -0.491405 0.000098 0.000772 0.000346 5 C -2.385086 -0.285457 -1.400181 0.000255 -0.000176 0.000116 6 H -4.361502 -0.433213 -0.848558 -0.000203 0.000072 0.000128 7 C -2.306627 -0.071967 -4.319841 0.000306 0.000054 -0.000321 8 C -1.288324 2.040111 -0.152812 -0.000403 -0.000071 -0.000081 9 C 1.198215 2.150759 0.829892 0.000186 0.000201 -0.000028 10 C 2.611771 -0.140558 0.951040 0.000148 0.000331 0.000021 11 C 1.389891 -2.464853 0.477942 -0.000104 -0.000496 -0.000247 12 N 5.179592 -0.225141 1.768354 -0.000563 0.000041 -0.000029 13 O 6.406820 1.756095 1.921662 0.000061 0.000178 0.000043 14 O 6.115873 -2.329743 2.258001 0.000461 -0.000229 0.000188 15 O 2.121787 4.276243 1.727683 0.000330 -0.000711 -0.000085 16 N -2.811950 4.153617 -0.094217 0.000214 -0.000160 -0.000221 17 O -1.978088 6.246035 0.840828 -0.000011 0.000223 0.000267 18 O -4.997923 4.059675 -0.948629 -0.000210 -0.000063 -0.000078 19 H -3.182978 -1.726653 -5.172213 -0.000073 0.000037 0.000049 20 H -0.357243 0.063544 -4.975094 -0.000002 -0.000008 0.000073 21 H -3.335248 1.601701 -4.931208 -0.000069 -0.000024 0.000001 22 H 2.381232 -4.181663 0.937211 -0.000085 0.000154 -0.000068 23 H 0.675868 5.529908 1.545367 -0.000210 0.000209 -0.000053 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.10 | 201.01 | ---------------------------------------- | WALL | 0.10 | 201.48 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 13 -961.31334994 -1.8D-05 0.00043 0.00013 0.00597 0.01804 20652.8 ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.24110 0.00036 2 Stretch 2 3 1.24383 0.00035 3 Stretch 2 4 1.42766 0.00036 4 Stretch 4 5 1.50317 -0.00011 5 Stretch 4 11 1.35549 -0.00011 6 Stretch 5 6 1.08866 0.00022 7 Stretch 5 7 1.54970 0.00021 8 Stretch 5 8 1.51229 -0.00024 9 Stretch 7 19 1.08868 -0.00002 10 Stretch 7 20 1.09065 -0.00003 11 Stretch 7 21 1.08874 0.00001 12 Stretch 8 9 1.41606 0.00021 13 Stretch 8 16 1.37909 0.00000 14 Stretch 9 10 1.42613 -0.00024 15 Stretch 9 15 1.31516 -0.00043 16 Stretch 10 11 1.41194 0.00015 17 Stretch 10 12 1.42671 0.00002 18 Stretch 11 22 1.07686 -0.00019 19 Stretch 12 13 1.23593 0.00019 20 Stretch 12 14 1.24618 0.00043 21 Stretch 15 23 1.01729 0.00030 22 Stretch 16 17 1.29057 0.00029 23 Stretch 16 18 1.24298 0.00023 24 Bend 1 2 3 122.56318 0.00005 25 Bend 1 2 4 120.01683 -0.00004 26 Bend 2 4 5 118.14075 -0.00002 27 Bend 2 4 11 118.91138 -0.00010 28 Bend 3 2 4 117.41993 -0.00001 29 Bend 4 5 6 109.38907 0.00001 30 Bend 4 5 7 111.38132 -0.00005 31 Bend 4 5 8 109.12172 0.00005 32 Bend 4 11 10 121.97742 -0.00009 33 Bend 4 11 22 119.86357 0.00004 34 Bend 5 4 11 122.86678 0.00012 35 Bend 5 7 19 110.06076 -0.00003 36 Bend 5 7 20 110.30998 -0.00004 37 Bend 5 7 21 110.00865 0.00000 38 Bend 5 8 9 123.40445 -0.00009 39 Bend 5 8 16 116.44815 -0.00004 40 Bend 6 5 7 107.35545 0.00006 41 Bend 6 5 8 108.06560 -0.00005 42 Bend 7 5 8 111.44163 -0.00002 43 Bend 8 9 10 117.95227 0.00007 44 Bend 8 9 15 120.88586 0.00016 45 Bend 8 16 17 120.29944 0.00007 46 Bend 8 16 18 120.23001 -0.00007 47 Bend 9 8 16 120.09670 0.00012 48 Bend 9 10 11 119.50291 -0.00006 49 Bend 9 10 12 122.67421 -0.00021 50 Bend 9 15 23 104.12014 0.00001 51 Bend 10 9 15 121.06220 -0.00024 52 Bend 10 11 22 118.15210 0.00005 53 Bend 10 12 13 119.58665 -0.00017 54 Bend 10 12 14 118.01725 0.00030 55 Bend 11 10 12 117.55386 0.00027 56 Bend 13 12 14 122.38157 -0.00013 57 Bend 17 16 18 119.47024 -0.00000 58 Bend 19 7 20 108.90847 0.00004 59 Bend 19 7 21 108.55394 -0.00001 60 Bend 20 7 21 108.96055 0.00003 61 Torsion 1 2 4 5 176.05983 -0.00011 62 Torsion 1 2 4 11 -0.76065 -0.00008 63 Torsion 2 4 5 6 42.99060 0.00002 64 Torsion 2 4 5 7 -75.52507 -0.00003 65 Torsion 2 4 5 8 161.02286 -0.00001 66 Torsion 2 4 11 10 -176.55085 0.00001 67 Torsion 2 4 11 22 2.47497 -0.00003 68 Torsion 3 2 4 5 -4.02301 -0.00009 69 Torsion 3 2 4 11 179.15651 -0.00006 70 Torsion 4 5 7 19 60.46457 0.00002 71 Torsion 4 5 7 20 -59.73488 0.00001 72 Torsion 4 5 7 21 -179.96563 -0.00001 73 Torsion 4 5 8 9 23.26419 -0.00001 74 Torsion 4 5 8 16 -159.32893 0.00001 75 Torsion 4 11 10 9 11.04371 -0.00005 76 Torsion 4 11 10 12 -174.75347 -0.00008 77 Torsion 5 4 11 10 6.78729 0.00004 78 Torsion 5 4 11 22 -174.18689 -0.00000 79 Torsion 5 8 9 10 -8.65764 0.00000 80 Torsion 5 8 9 15 174.93464 0.00001 81 Torsion 5 8 16 17 -177.08002 -0.00011 82 Torsion 5 8 16 18 2.71764 0.00000 83 Torsion 6 5 4 11 -140.32319 -0.00002 84 Torsion 6 5 7 19 -59.26355 -0.00000 85 Torsion 6 5 7 20 -179.46300 -0.00001 86 Torsion 6 5 7 21 60.30625 -0.00003 87 Torsion 6 5 8 9 142.12467 -0.00000 88 Torsion 6 5 8 16 -40.46845 0.00001 89 Torsion 7 5 4 11 101.16114 -0.00007 90 Torsion 7 5 8 9 -100.15207 0.00003 91 Torsion 7 5 8 16 77.25481 0.00005 92 Torsion 8 5 4 11 -22.29094 -0.00004 93 Torsion 8 5 7 19 -177.41446 0.00003 94 Torsion 8 5 7 20 62.38609 0.00002 95 Torsion 8 5 7 21 -57.84466 0.00000 96 Torsion 8 9 10 11 -9.83458 0.00004 97 Torsion 8 9 10 12 176.27243 0.00004 98 Torsion 8 9 15 23 1.45784 -0.00001 99 Torsion 9 8 16 17 0.41796 -0.00010 100 Torsion 9 8 16 18 -179.78438 0.00002 101 Torsion 9 10 11 22 -167.99812 -0.00002 102 Torsion 9 10 12 13 -14.33043 0.00002 103 Torsion 9 10 12 14 167.02271 -0.00002 104 Torsion 10 9 8 16 174.02593 -0.00001 105 Torsion 10 9 15 23 -174.83762 -0.00002 106 Torsion 11 10 9 15 166.56648 0.00004 107 Torsion 11 10 12 13 171.66427 0.00003 108 Torsion 11 10 12 14 -6.98260 -0.00000 109 Torsion 12 10 9 15 -7.32650 0.00004 110 Torsion 12 10 11 22 6.20471 -0.00004 111 Torsion 15 9 8 16 -2.38178 -0.00000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.96240E-07 Largest S eigenvalue : 5.60329E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.96D-07 9.99D-07 1.19D-06 1.69D-06 3.89D-06 5.60D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 20664.7 Time prior to 1st pass: 20664.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.3133291774 -2.23D+03 4.56D-05 2.07D-04 20755.4 d= 0,ls=0.0,diis 2 -961.3133556445 -2.65D-05 7.54D-06 5.12D-06 20845.0 d= 0,ls=0.0,diis 3 -961.3133552140 4.31D-07 4.87D-06 1.06D-05 20936.4 Total DFT energy = -961.313355213963 One electron energy = -3851.939960123375 Coulomb energy = 1742.979129598547 Exchange-Corr. energy = -121.239593692428 Nuclear repulsion energy = 1268.887069003293 Numeric. integr. density = 126.000001775361 Total iterative time = 271.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.906058D+01 MO Center= 1.1D+00, 2.3D+00, 9.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552722 15 O s 389 0.463102 15 O s 397 0.048080 15 O s 223 0.029858 9 C s Vector 2 Occ=2.000000D+00 E=-1.904079D+01 MO Center= -2.3D+00, -2.7D+00, -8.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552702 3 O s 60 0.463230 3 O s 72 -0.058959 3 O s 68 0.045763 3 O s 43 0.039064 2 N s 44 -0.030350 2 N px Vector 3 Occ=2.000000D+00 E=-1.903959D+01 MO Center= -1.0D+00, 3.3D+00, 4.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552718 17 O s 447 0.463194 17 O s 459 -0.060567 17 O s 455 0.047745 17 O s 430 0.045343 16 N s Vector 4 Occ=2.000000D+00 E=-1.903738D+01 MO Center= -5.3D-01, -3.7D+00, -9.6D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552702 1 O s 2 0.463232 1 O s 14 -0.060769 1 O s 10 0.045970 1 O s 43 0.045429 2 N s Vector 5 Occ=2.000000D+00 E=-1.903651D+01 MO Center= -2.6D+00, 2.1D+00, -5.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552707 18 O s 476 0.463214 18 O s 488 -0.060156 18 O s 484 0.046845 18 O s 430 0.043777 16 N s 431 -0.028860 16 N px Vector 6 Occ=2.000000D+00 E=-1.903387D+01 MO Center= 3.4D+00, 9.3D-01, 1.0D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552695 13 O s 331 0.463241 13 O s 343 -0.059869 13 O s 339 0.045113 13 O s 314 0.042292 12 N s 316 0.032943 12 N py Vector 7 Occ=2.000000D+00 E=-1.903163D+01 MO Center= 3.2D+00, -1.2D+00, 1.2D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552698 14 O s 360 0.463240 14 O s 372 -0.057048 14 O s 368 0.045201 14 O s 314 0.041787 12 N s 316 -0.030194 12 N py Vector 8 Occ=2.000000D+00 E=-1.443421D+01 MO Center= -1.1D+00, -2.6D+00, -4.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559278 2 N s 31 0.457657 2 N s 39 0.054269 2 N s Vector 9 Occ=2.000000D+00 E=-1.443278D+01 MO Center= 2.7D+00, -1.2D-01, 9.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559282 12 N s 302 0.457662 12 N s 310 0.052083 12 N s Vector 10 Occ=2.000000D+00 E=-1.442920D+01 MO Center= -1.5D+00, 2.2D+00, -5.0D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559285 16 N s 418 0.457625 16 N s 426 0.054977 16 N s Vector 11 Occ=2.000000D+00 E=-1.018301D+01 MO Center= 6.3D-01, 1.1D+00, 4.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565316 9 C s 215 0.452709 9 C s 219 0.038507 9 C s 223 0.033359 9 C s Vector 12 Occ=2.000000D+00 E=-1.012277D+01 MO Center= 1.4D+00, -7.4D-02, 5.0D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.565169 10 C s 244 0.452389 10 C s 252 0.059812 10 C s 248 0.033612 10 C s 314 -0.030860 12 N s Vector 13 Occ=2.000000D+00 E=-1.012197D+01 MO Center= -6.8D-01, 1.1D+00, -8.0D-02, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565216 8 C s 186 0.452424 8 C s 194 0.059344 8 C s 190 0.031347 8 C s Vector 14 Occ=2.000000D+00 E=-1.011960D+01 MO Center= -5.2D-01, -1.4D+00, -2.6D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565053 4 C s 89 0.452305 4 C s 97 0.063595 4 C s 43 -0.032276 2 N s 93 0.031489 4 C s Vector 15 Occ=2.000000D+00 E=-1.010464D+01 MO Center= 7.4D-01, -1.3D+00, 2.5D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564913 11 C s 273 0.452418 11 C s 277 0.041082 11 C s 281 0.031922 11 C s Vector 16 Occ=2.000000D+00 E=-1.010359D+01 MO Center= -1.3D+00, -1.5D-01, -7.4D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565303 5 C s 118 0.452492 5 C s 126 0.039064 5 C s 122 0.036770 5 C s 165 -0.025415 7 C s Vector 17 Occ=2.000000D+00 E=-1.006759D+01 MO Center= -1.2D+00, -3.8D-02, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565200 7 C s 157 0.452925 7 C s 165 0.064527 7 C s 161 0.031096 7 C s 169 0.028088 7 C s Vector 18 Occ=2.000000D+00 E=-1.103866D+00 MO Center= -1.3D+00, -2.9D+00, -4.5D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.392987 2 N s 64 0.264873 3 O s 6 0.261686 1 O s 10 0.158040 1 O s 39 0.156831 2 N s 68 0.155695 3 O s 31 -0.139803 2 N s 43 0.106169 2 N s 30 -0.092532 2 N s 60 -0.090971 3 O s Vector 19 Occ=2.000000D+00 E=-1.100662D+00 MO Center= 3.0D+00, -1.0D-01, 1.0D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.392000 12 N s 335 0.268293 13 O s 364 0.254988 14 O s 310 0.163918 12 N s 339 0.156131 13 O s 368 0.151512 14 O s 302 -0.139841 12 N s 314 0.099851 12 N s 301 -0.092568 12 N s 331 -0.092064 13 O s Vector 20 Occ=2.000000D+00 E=-1.094140D+00 MO Center= -1.6D+00, 2.4D+00, -5.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.387659 16 N s 480 0.274806 18 O s 451 0.243696 17 O s 484 0.170768 18 O s 426 0.165940 16 N s 455 0.141275 17 O s 418 -0.137839 16 N s 430 0.115903 16 N s 476 -0.094886 18 O s 417 -0.091098 16 N s Vector 21 Occ=2.000000D+00 E=-9.854664D-01 MO Center= 7.6D-01, 2.1D+00, 7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.476846 15 O s 397 0.333297 15 O s 389 -0.162498 15 O s 219 0.159580 9 C s 223 0.150311 9 C s 388 -0.105241 15 O s 480 -0.102357 18 O s 252 -0.096035 10 C s 225 -0.094885 9 C py 484 -0.077442 18 O s Vector 22 Occ=2.000000D+00 E=-9.285272D-01 MO Center= -1.3D+00, -3.0D+00, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.357048 1 O s 64 -0.355595 3 O s 10 0.269511 1 O s 68 -0.268089 3 O s 36 0.166975 2 N px 2 -0.122409 1 O s 60 0.121752 3 O s 32 0.116495 2 N px 37 -0.096404 2 N py 1 -0.079271 1 O s Vector 23 Occ=2.000000D+00 E=-9.235927D-01 MO Center= 3.0D+00, -1.1D-01, 1.0D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 364 -0.355600 14 O s 335 0.350184 13 O s 368 -0.263127 14 O s 339 0.256330 13 O s 308 0.204219 12 N py 304 0.142878 12 N py 360 0.121659 14 O s 331 -0.119566 13 O s 359 0.078785 14 O s 330 -0.077452 13 O s Vector 24 Occ=2.000000D+00 E=-9.147747D-01 MO Center= -1.4D+00, 2.5D+00, 8.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.376432 17 O s 480 -0.320034 18 O s 455 0.283802 17 O s 484 -0.247554 18 O s 423 0.138564 16 N px 447 -0.128301 17 O s 393 -0.118720 15 O s 476 0.109666 18 O s 424 0.101261 16 N py 419 0.095993 16 N px Vector 25 Occ=2.000000D+00 E=-7.903524D-01 MO Center= -5.7D-02, -2.0D-01, -3.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.221772 4 C s 248 0.196663 10 C s 277 0.197547 11 C s 190 0.195053 8 C s 122 0.175185 5 C s 219 0.133700 9 C s 393 -0.102541 15 O s 89 -0.081641 4 C s 252 0.078618 10 C s 397 -0.078426 15 O s Vector 26 Occ=2.000000D+00 E=-7.339005D-01 MO Center= -1.4D-01, 7.1D-01, 9.3D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.261092 8 C s 248 -0.200008 10 C s 430 -0.169991 16 N s 277 -0.162835 11 C s 422 0.141673 16 N s 480 -0.137488 18 O s 451 -0.134889 17 O s 424 -0.124813 16 N py 484 -0.117725 18 O s 194 0.113171 8 C s Vector 27 Occ=2.000000D+00 E=-7.211611D-01 MO Center= 1.5D-01, -7.1D-01, 2.8D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.253668 4 C s 248 -0.210653 10 C s 43 -0.155850 2 N s 219 -0.147887 9 C s 314 0.126227 12 N s 37 0.123833 2 N py 252 -0.121797 10 C s 35 0.119245 2 N s 64 -0.118553 3 O s 6 -0.109281 1 O s Vector 28 Occ=2.000000D+00 E=-6.524022D-01 MO Center= -1.0D+00, -1.2D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.293059 7 C s 122 0.241034 5 C s 422 -0.135870 16 N s 169 0.125273 7 C s 43 0.120185 2 N s 430 0.116460 16 N s 35 -0.113838 2 N s 451 0.109681 17 O s 157 -0.106844 7 C s 6 0.099002 1 O s Vector 29 Occ=2.000000D+00 E=-6.196553D-01 MO Center= 8.0D-01, -1.3D-01, 3.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.221586 12 N s 219 -0.173897 9 C s 307 -0.148875 12 N px 335 -0.145341 13 O s 364 -0.145461 14 O s 249 0.144007 10 C px 277 -0.143097 11 C s 35 0.133649 2 N s 368 -0.133950 14 O s 339 -0.128720 13 O s Vector 30 Occ=2.000000D+00 E=-5.963040D-01 MO Center= 2.0D-01, -2.5D-01, 1.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 -0.284145 11 C s 219 0.279832 9 C s 35 0.168368 2 N s 250 0.124683 10 C py 64 -0.123805 3 O s 393 -0.115523 15 O s 68 -0.112877 3 O s 273 0.102981 11 C s 223 0.096748 9 C s 94 -0.095049 4 C px Vector 31 Occ=2.000000D+00 E=-5.518091D-01 MO Center= -7.6D-01, 1.3D-01, -1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.306279 7 C s 122 -0.207475 5 C s 422 0.115281 16 N s 157 -0.107555 7 C s 165 0.100137 7 C s 219 0.098060 9 C s 306 -0.098290 12 N s 126 -0.094386 5 C s 125 -0.093036 5 C pz 455 -0.093196 17 O s Vector 32 Occ=2.000000D+00 E=-5.105068D-01 MO Center= -3.3D-01, 1.4D+00, 1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.201659 16 N s 480 -0.171183 18 O s 484 -0.168101 18 O s 395 -0.149960 15 O py 190 -0.146371 8 C s 220 0.145614 9 C px 194 -0.127963 8 C s 455 -0.125419 17 O s 426 0.124462 16 N s 122 0.115234 5 C s Vector 33 Occ=2.000000D+00 E=-4.784514D-01 MO Center= 6.8D-01, -5.8D-01, 2.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.219488 12 N s 35 -0.182788 2 N s 339 -0.182764 13 O s 248 -0.178256 10 C s 335 -0.172107 13 O s 68 0.170925 3 O s 64 0.158738 3 O s 368 -0.155842 14 O s 364 -0.147716 14 O s 93 0.142136 4 C s Vector 34 Occ=2.000000D+00 E=-4.522225D-01 MO Center= -3.2D-01, -2.8D-01, 6.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.158656 3 O s 64 0.137174 3 O s 455 0.136894 17 O s 451 0.136192 17 O s 10 0.129104 1 O s 169 -0.129143 7 C s 35 -0.124263 2 N s 484 0.124673 18 O s 368 0.123759 14 O s 422 -0.118383 16 N s Vector 35 Occ=2.000000D+00 E=-4.409217D-01 MO Center= -6.2D-02, -2.5D-01, 1.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 395 0.182671 15 O py 10 0.179254 1 O s 6 0.165947 1 O s 399 0.128449 15 O py 391 0.125754 15 O py 37 0.124488 2 N py 277 -0.123971 11 C s 451 -0.123872 17 O s 455 -0.112634 17 O s 248 0.108143 10 C s Vector 36 Occ=2.000000D+00 E=-4.333036D-01 MO Center= 6.5D-01, 7.3D-01, 4.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 0.141781 13 O s 424 0.134212 16 N py 221 0.133342 9 C py 335 0.127810 13 O s 430 0.127546 16 N s 455 -0.122166 17 O s 250 -0.118907 10 C py 220 -0.109960 9 C px 278 0.106297 11 C px 451 -0.104345 17 O s Vector 37 Occ=2.000000D+00 E=-4.216477D-01 MO Center= -2.5D-01, -1.5D-01, 2.4D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.238335 7 C s 425 -0.175114 16 N pz 38 -0.151935 2 N pz 130 -0.150553 5 C s 126 0.144468 5 C s 309 -0.134342 12 N pz 43 0.128954 2 N s 133 0.123085 5 C pz 421 -0.114896 16 N pz 430 0.115449 16 N s Vector 38 Occ=2.000000D+00 E=-4.173822D-01 MO Center= -1.2D+00, -9.4D-01, -3.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.249625 2 N pz 34 0.163884 2 N pz 42 0.158543 2 N pz 425 -0.152290 16 N pz 9 0.127819 1 O pz 67 0.106980 3 O pz 421 -0.099984 16 N pz 429 -0.098485 16 N pz 13 0.095564 1 O pz 65 -0.090667 3 O px Vector 39 Occ=2.000000D+00 E=-4.124265D-01 MO Center= 2.0D+00, -3.3D-01, 7.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.201432 12 N px 309 -0.180421 12 N pz 303 0.133393 12 N px 313 -0.130212 12 N pz 367 -0.124465 14 O pz 368 -0.125070 14 O s 305 -0.118057 12 N pz 364 -0.107605 14 O s 338 -0.101915 13 O pz 366 0.097277 14 O py Vector 40 Occ=2.000000D+00 E=-4.106760D-01 MO Center= 7.2D-01, 8.1D-03, 3.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 0.203205 12 N pz 425 -0.168009 16 N pz 305 0.133395 12 N pz 368 -0.133191 14 O s 313 0.122815 12 N pz 364 -0.112902 14 O s 429 -0.111362 16 N pz 421 -0.110319 16 N pz 338 0.106575 13 O pz 126 0.104595 5 C s Vector 41 Occ=2.000000D+00 E=-4.055228D-01 MO Center= -1.3D+00, -2.3D-01, -3.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 0.181558 18 O s 423 0.175849 16 N px 36 -0.163738 2 N px 68 -0.152400 3 O s 480 0.152810 18 O s 64 -0.124926 3 O s 481 -0.117291 18 O px 419 0.116272 16 N px 93 0.113812 4 C s 32 -0.107680 2 N px Vector 42 Occ=2.000000D+00 E=-3.935544D-01 MO Center= -1.4D+00, -3.3D-01, -3.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.174217 1 O s 484 -0.173086 18 O s 68 -0.160687 3 O s 423 -0.156228 16 N px 36 -0.154040 2 N px 169 0.144026 7 C s 8 -0.140909 1 O py 481 0.134858 18 O px 65 0.132883 3 O px 455 0.133002 17 O s Vector 43 Occ=2.000000D+00 E=-3.903506D-01 MO Center= 2.2D+00, -9.5D-02, 7.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -0.243671 13 O s 308 0.223924 12 N py 335 -0.190496 13 O s 368 0.183912 14 O s 337 -0.162445 13 O py 316 -0.157335 12 N py 304 0.145772 12 N py 364 0.137357 14 O s 336 -0.134127 13 O px 366 -0.127002 14 O py Vector 44 Occ=2.000000D+00 E=-3.716594D-01 MO Center= -5.6D-01, 6.8D-01, -1.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.143626 15 O px 481 -0.135852 18 O px 397 0.134861 15 O s 124 0.127922 5 C py 484 0.126567 18 O s 393 0.120969 15 O s 430 0.114301 16 N s 398 0.110153 15 O px 190 0.105785 8 C s 425 0.103004 16 N pz Vector 45 Occ=2.000000D+00 E=-3.449068D-01 MO Center= -3.1D-01, -2.7D-01, -6.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 0.145271 7 C px 123 0.137878 5 C px 278 0.124488 11 C px 250 -0.118001 10 C py 158 0.104370 7 C px 147 -0.103052 6 H s 515 0.101041 20 H s 119 0.096977 5 C px 279 0.094050 11 C py 94 -0.091453 4 C px Vector 46 Occ=2.000000D+00 E=-3.284018D-01 MO Center= 1.4D-01, 3.1D-01, -1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.133598 11 C py 222 0.125479 9 C pz 396 0.125637 15 O pz 250 -0.123948 10 C py 125 0.117456 5 C pz 169 -0.111264 7 C s 400 0.111424 15 O pz 164 -0.109908 7 C pz 395 -0.100439 15 O py 275 0.095493 11 C py Vector 47 Occ=2.000000D+00 E=-3.199404D-01 MO Center= 1.5D-01, 4.8D-01, -2.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.204956 15 O pz 400 0.171073 15 O pz 392 0.140515 15 O pz 163 -0.132942 7 C py 279 -0.122660 11 C py 221 -0.103611 9 C py 525 -0.101445 21 H s 535 0.097306 22 H s 159 -0.095737 7 C py 222 0.093436 9 C pz Vector 48 Occ=2.000000D+00 E=-3.123631D-01 MO Center= 8.6D-03, 1.0D+00, -4.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.215346 15 O px 398 0.172351 15 O px 390 0.148925 15 O px 505 0.135814 19 H s 222 -0.130990 9 C pz 397 0.129900 15 O s 164 -0.122399 7 C pz 396 -0.112428 15 O pz 125 0.101470 5 C pz 400 -0.101795 15 O pz Vector 49 Occ=2.000000D+00 E=-2.893552D-01 MO Center= -4.7D-01, 2.5D-01, -8.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.202333 7 C s 125 0.189951 5 C pz 164 -0.162092 7 C pz 515 0.151243 20 H s 430 -0.141798 16 N s 396 -0.131502 15 O pz 121 0.126687 5 C pz 162 0.127118 7 C px 130 0.117735 5 C s 168 -0.117463 7 C pz Vector 50 Occ=2.000000D+00 E=-2.711033D-01 MO Center= -8.4D-01, 5.4D-02, -1.2D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.191278 7 C py 525 0.164749 21 H s 124 -0.156582 5 C py 167 0.140542 7 C py 159 0.138199 7 C py 505 -0.132250 19 H s 128 -0.126456 5 C py 394 0.119442 15 O px 524 0.119030 21 H s 120 -0.105226 5 C py Vector 51 Occ=2.000000D+00 E=-2.566930D-01 MO Center= -8.0D-01, 1.9D-01, -9.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.193628 5 C px 162 -0.161459 7 C px 127 0.147668 5 C px 147 -0.147984 6 H s 515 -0.144212 20 H s 119 0.132945 5 C px 158 -0.116291 7 C px 166 -0.115884 7 C px 146 -0.113119 6 H s 514 -0.103246 20 H s Vector 52 Occ=2.000000D+00 E=-2.264898D-01 MO Center= 5.2D-01, -4.3D-01, 1.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.209560 11 C pz 251 0.170076 10 C pz 284 0.151718 11 C pz 169 -0.142973 7 C s 255 0.140379 10 C pz 276 0.137720 11 C pz 96 0.128133 4 C pz 396 -0.127950 15 O pz 400 -0.119179 15 O pz 247 0.111114 10 C pz Vector 53 Occ=2.000000D+00 E=-2.115304D-01 MO Center= -1.6D-01, 8.6D-01, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.220642 16 N s 452 -0.180546 17 O px 456 -0.169698 17 O px 169 0.165279 7 C s 336 0.151978 13 O px 453 0.151053 17 O py 482 0.149361 18 O py 486 0.139571 18 O py 340 0.136723 13 O px 457 0.137196 17 O py Vector 54 Occ=2.000000D+00 E=-2.020588D-01 MO Center= -1.3D+00, -1.3D+00, -3.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.252197 2 N s 66 -0.235505 3 O py 70 -0.222250 3 O py 8 -0.180323 1 O py 62 -0.165629 3 O py 12 -0.156767 1 O py 430 -0.154340 16 N s 482 -0.149739 18 O py 103 0.139741 4 C py 486 -0.139673 18 O py Vector 55 Occ=2.000000D+00 E=-2.007751D-01 MO Center= -1.6D+00, 1.9D+00, -5.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.275025 17 O pz 458 0.260279 17 O pz 483 -0.243158 18 O pz 487 -0.222366 18 O pz 450 0.189654 17 O pz 479 -0.167491 18 O pz 133 -0.108668 5 C pz 453 -0.104413 17 O py 481 0.100185 18 O px 452 -0.096529 17 O px Vector 56 Occ=2.000000D+00 E=-1.984638D-01 MO Center= -1.2D+00, -2.7D+00, -4.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.284138 1 O pz 67 -0.269243 3 O pz 13 0.260498 1 O pz 71 -0.248857 3 O pz 5 0.195616 1 O pz 63 -0.185200 3 O pz 65 0.121124 3 O px 69 0.109841 3 O px 7 -0.090784 1 O px 43 0.084151 2 N s Vector 57 Occ=2.000000D+00 E=-1.933412D-01 MO Center= 2.7D+00, -1.8D-01, 9.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 0.249190 14 O px 338 0.247531 13 O pz 314 0.236621 12 N s 369 0.231242 14 O px 342 0.225603 13 O pz 367 -0.184865 14 O pz 361 0.174168 14 O px 334 0.170962 13 O pz 371 -0.170409 14 O pz 257 -0.169054 10 C px Vector 58 Occ=2.000000D+00 E=-1.918504D-01 MO Center= 2.1D+00, 1.5D-01, 8.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 367 0.246551 14 O pz 371 0.227311 14 O pz 336 0.185686 13 O px 363 0.170664 14 O pz 340 0.162286 13 O px 252 0.159429 10 C s 482 -0.148047 18 O py 430 -0.146862 16 N s 338 -0.144668 13 O pz 365 0.144118 14 O px Vector 59 Occ=2.000000D+00 E=-1.823631D-01 MO Center= -8.1D-01, 1.8D+00, 1.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.288940 18 O py 486 0.274113 18 O py 452 0.227815 17 O px 456 0.210453 17 O px 478 0.200957 18 O py 488 -0.174525 18 O s 448 0.158240 17 O px 132 -0.151624 5 C py 431 -0.142332 16 N px 430 0.116708 16 N s Vector 60 Occ=2.000000D+00 E=-1.784196D-01 MO Center= -1.3D+00, -2.8D+00, -4.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.303187 3 O py 70 0.289975 3 O py 7 -0.267383 1 O px 11 -0.242752 1 O px 62 0.210644 3 O py 72 0.195237 3 O s 3 -0.187438 1 O px 44 0.184466 2 N px 14 -0.144931 1 O s 287 0.128708 11 C py Vector 61 Occ=2.000000D+00 E=-1.679515D-01 MO Center= 2.4D+00, 4.8D-01, 8.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.229107 13 O px 340 0.222238 13 O px 337 -0.213005 13 O py 365 -0.190009 14 O px 369 -0.190099 14 O px 341 -0.184026 13 O py 366 -0.176614 14 O py 316 0.165640 12 N py 332 0.157224 13 O px 333 -0.150621 13 O py Vector 62 Occ=2.000000D+00 E=-1.571834D-01 MO Center= -2.7D-01, 7.3D-01, 1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.197167 8 C pz 396 -0.185909 15 O pz 400 -0.181317 15 O pz 197 0.165129 8 C pz 201 0.138172 8 C pz 96 -0.130437 4 C pz 189 0.129457 8 C pz 392 -0.127287 15 O pz 222 0.120678 9 C pz 483 -0.119920 18 O pz Vector 63 Occ=2.000000D+00 E=-1.061813D-01 MO Center= 3.2D-02, -5.5D-02, 2.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 255 0.210271 10 C pz 251 0.204838 10 C pz 96 -0.172733 4 C pz 100 -0.172042 4 C pz 197 -0.163107 8 C pz 193 -0.157110 8 C pz 247 0.134452 10 C pz 259 0.116170 10 C pz 92 -0.113045 4 C pz 487 0.109144 18 O pz Vector 64 Occ=0.000000D+00 E= 8.745238D-03 MO Center= -5.2D-01, -1.0D+00, -8.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.240047 2 N pz 288 -0.232939 11 C pz 507 0.222004 19 H s 38 0.213420 2 N pz 43 0.214012 2 N s 284 -0.211906 11 C pz 71 -0.182707 3 O pz 131 -0.180214 5 C px 280 -0.177974 11 C pz 13 -0.168166 1 O pz Vector 65 Occ=0.000000D+00 E= 1.923478D-02 MO Center= 8.9D-01, 6.1D-01, 4.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 313 0.253897 12 N pz 309 0.223190 12 N pz 126 0.219840 5 C s 429 0.209615 16 N pz 149 -0.195242 6 H s 342 -0.186671 13 O pz 425 0.184261 16 N pz 226 -0.180687 9 C pz 371 -0.178001 14 O pz 133 0.169946 5 C pz Vector 66 Occ=0.000000D+00 E= 7.421002D-02 MO Center= 1.5D-01, -1.2D-01, -4.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.026023 7 C s 130 -1.212381 5 C s 133 0.929078 5 C pz 527 -0.801672 21 H s 507 -0.795656 19 H s 172 0.471394 7 C pz 259 -0.400793 10 C pz 517 -0.391708 20 H s 165 0.380625 7 C s 200 0.377377 8 C py Vector 67 Occ=0.000000D+00 E= 8.937258D-02 MO Center= -4.5D-01, 2.2D-02, -2.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.821917 7 C s 133 4.377822 5 C pz 130 -3.883254 5 C s 517 -2.393197 20 H s 199 1.997319 8 C px 102 1.854340 4 C px 172 1.861018 7 C pz 131 -1.822218 5 C px 430 1.746537 16 N s 43 1.540984 2 N s Vector 68 Occ=0.000000D+00 E= 1.076392D-01 MO Center= -5.2D-01, 9.5D-01, -2.1D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.321696 7 C s 130 -4.283042 5 C s 149 2.736477 6 H s 314 -2.656776 12 N s 200 2.502141 8 C py 133 2.463221 5 C pz 131 2.259716 5 C px 229 -2.247892 9 C py 547 2.055381 23 H s 257 1.787801 10 C px Vector 69 Occ=0.000000D+00 E= 1.130392D-01 MO Center= 5.7D-01, -5.0D-01, -7.5D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.738306 22 H s 287 5.327092 11 C py 229 3.297406 9 C py 103 -3.277494 4 C py 43 -2.464740 2 N s 286 -2.468764 11 C px 527 -2.313119 21 H s 547 -2.284199 23 H s 132 2.185804 5 C py 258 -2.129456 10 C py Vector 70 Occ=0.000000D+00 E= 1.142822D-01 MO Center= -1.6D+00, -1.2D-02, -1.4D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.562647 6 H s 131 3.152815 5 C px 517 -2.681837 20 H s 130 -2.251298 5 C s 430 2.088367 16 N s 169 1.732935 7 C s 507 1.650463 19 H s 256 -1.476635 10 C s 527 1.372984 21 H s 43 1.290232 2 N s Vector 71 Occ=0.000000D+00 E= 1.289439D-01 MO Center= -4.7D-01, -3.6D-01, -6.4D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.558752 7 C s 430 1.210755 16 N s 130 -1.192871 5 C s 104 1.110714 4 C pz 314 0.959623 12 N s 199 0.846844 8 C px 286 0.753014 11 C px 43 0.742234 2 N s 257 -0.678472 10 C px 288 -0.668948 11 C pz Vector 72 Occ=0.000000D+00 E= 1.329668D-01 MO Center= -1.3D+00, 4.6D-01, -2.0D+00, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 5.110372 19 H s 527 -2.847978 21 H s 547 2.343255 23 H s 149 -2.113750 6 H s 171 1.891872 7 C py 131 -1.866362 5 C px 517 -1.761297 20 H s 169 -1.696115 7 C s 229 -1.535513 9 C py 199 -1.225868 8 C px Vector 73 Occ=0.000000D+00 E= 1.343819D-01 MO Center= -4.1D-02, -4.9D-01, -9.1D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.217241 22 H s 131 -4.390338 5 C px 527 4.262173 21 H s 517 -4.122095 20 H s 149 -3.347308 6 H s 287 2.769545 11 C py 170 2.390072 7 C px 286 -2.309867 11 C px 430 2.188280 16 N s 43 1.972447 2 N s Vector 74 Occ=0.000000D+00 E= 1.506967D-01 MO Center= 7.7D-01, -2.7D-01, 4.8D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.805875 10 C px 169 8.299468 7 C s 199 6.728359 8 C px 102 6.458984 4 C px 43 6.261310 2 N s 430 6.074619 16 N s 314 -5.634209 12 N s 130 -4.926818 5 C s 103 4.359224 4 C py 133 3.496362 5 C pz Vector 75 Occ=0.000000D+00 E= 1.559423D-01 MO Center= -8.8D-01, 2.7D-01, 4.4D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 -7.449482 5 C s 169 7.482383 7 C s 430 7.037783 16 N s 43 6.971523 2 N s 102 4.636641 4 C px 199 4.083364 8 C px 133 4.002473 5 C pz 256 -3.652508 10 C s 101 -3.350499 4 C s 198 -3.307094 8 C s Vector 76 Occ=0.000000D+00 E= 1.616046D-01 MO Center= -4.8D-01, 9.2D-02, -2.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.941976 7 C s 133 12.692095 5 C pz 130 -11.529569 5 C s 172 8.251179 7 C pz 199 6.070434 8 C px 102 6.016366 4 C px 131 -5.751508 5 C px 149 -4.977175 6 H s 430 4.600852 16 N s 43 4.570265 2 N s Vector 77 Occ=0.000000D+00 E= 1.711315D-01 MO Center= -4.7D-01, -1.7D-01, -8.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 5.212873 5 C py 171 -3.692354 7 C py 314 -2.519098 12 N s 527 2.379955 21 H s 229 -2.184079 9 C py 102 2.160338 4 C px 14 2.135441 1 O s 257 2.120815 10 C px 45 2.064307 2 N py 169 1.978804 7 C s Vector 78 Occ=0.000000D+00 E= 1.730664D-01 MO Center= -6.4D-01, -3.1D-02, -2.3D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.754651 8 C py 430 -7.100877 16 N s 103 6.694520 4 C py 43 4.783036 2 N s 527 -4.585271 21 H s 132 -4.305012 5 C py 199 -3.984939 8 C px 507 3.979509 19 H s 537 3.661234 22 H s 171 3.398234 7 C py Vector 79 Occ=0.000000D+00 E= 1.877161D-01 MO Center= 2.6D-01, 2.1D-01, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.459677 7 C s 229 -4.081741 9 C py 537 -3.053773 22 H s 200 3.003335 8 C py 430 -2.561292 16 N s 43 -2.107272 2 N s 401 2.093845 15 O s 133 1.721733 5 C pz 256 1.724781 10 C s 287 -1.708534 11 C py Vector 80 Occ=0.000000D+00 E= 1.883957D-01 MO Center= 5.9D-01, -2.1D-01, -6.5D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.124644 7 C s 130 -8.146581 5 C s 133 6.417403 5 C pz 199 4.478456 8 C px 102 3.776577 4 C px 430 3.680338 16 N s 172 3.485756 7 C pz 198 -3.474557 8 C s 101 -3.335727 4 C s 256 -3.261655 10 C s Vector 81 Occ=0.000000D+00 E= 2.003974D-01 MO Center= 4.1D-01, 6.8D-01, -5.0D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.793047 12 N s 132 5.252783 5 C py 257 -4.904295 10 C px 229 4.693084 9 C py 169 3.666572 7 C s 287 3.582318 11 C py 103 -3.564196 4 C py 343 -3.524677 13 O s 228 3.380122 9 C px 537 2.845392 22 H s Vector 82 Occ=0.000000D+00 E= 2.037559D-01 MO Center= 2.6D-02, -1.6D-01, 4.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.446038 2 N s 169 -5.930282 7 C s 103 3.333325 4 C py 230 3.051075 9 C pz 14 -2.967516 1 O s 132 2.584827 5 C py 102 2.560316 4 C px 517 2.503970 20 H s 287 -2.380513 11 C py 72 -2.296545 3 O s Vector 83 Occ=0.000000D+00 E= 2.079181D-01 MO Center= -6.7D-01, 2.8D-02, -4.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.853717 7 C s 132 -3.742129 5 C py 133 3.125180 5 C pz 43 2.967125 2 N s 287 -2.946371 11 C py 259 -2.844199 10 C pz 527 -2.749489 21 H s 200 2.726687 8 C py 430 -2.652661 16 N s 229 -2.568759 9 C py Vector 84 Occ=0.000000D+00 E= 2.089099D-01 MO Center= 1.2D-01, -3.2D-01, -4.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.265830 7 C s 314 7.868580 12 N s 257 -5.440732 10 C px 133 5.364696 5 C pz 130 -4.323659 5 C s 131 -4.254548 5 C px 43 2.737183 2 N s 228 2.539312 9 C px 517 -2.547514 20 H s 170 2.431757 7 C px Vector 85 Occ=0.000000D+00 E= 2.179858D-01 MO Center= -1.8D-01, -7.0D-01, -2.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.596067 7 C s 130 -6.926990 5 C s 199 5.495056 8 C px 287 4.660732 11 C py 537 4.312217 22 H s 149 4.036957 6 H s 257 3.846224 10 C px 430 3.744201 16 N s 133 3.415279 5 C pz 314 -3.232555 12 N s Vector 86 Occ=0.000000D+00 E= 2.204473D-01 MO Center= -7.1D-01, -2.6D-01, -3.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 5.370409 5 C px 430 -5.002654 16 N s 287 -4.845461 11 C py 286 4.031767 11 C px 201 3.883447 8 C pz 537 -3.360737 22 H s 149 3.312565 6 H s 133 -3.109515 5 C pz 507 3.092514 19 H s 104 3.025609 4 C pz Vector 87 Occ=0.000000D+00 E= 2.264298D-01 MO Center= -5.7D-01, 2.6D-01, -5.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.985724 7 C s 130 -10.711176 5 C s 172 5.479579 7 C pz 133 5.092667 5 C pz 131 4.831591 5 C px 198 -4.282149 8 C s 285 -3.705431 11 C s 101 -3.683269 4 C s 227 -3.696721 9 C s 102 3.529294 4 C px Vector 88 Occ=0.000000D+00 E= 2.278755D-01 MO Center= -1.7D-01, -5.4D-01, -5.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 -6.231070 11 C py 43 6.025293 2 N s 537 -5.837311 22 H s 169 5.711076 7 C s 286 5.224824 11 C px 131 4.779081 5 C px 149 4.710617 6 H s 103 4.167872 4 C py 104 3.128998 4 C pz 257 -2.814929 10 C px Vector 89 Occ=0.000000D+00 E= 2.353746D-01 MO Center= 1.3D-01, -5.0D-01, 1.9D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.170324 12 N s 229 6.601454 9 C py 259 -5.400217 10 C pz 169 -5.234126 7 C s 257 -5.217362 10 C px 102 -4.987365 4 C px 430 4.935994 16 N s 200 -4.054884 8 C py 488 -3.659783 18 O s 372 -3.622951 14 O s Vector 90 Occ=0.000000D+00 E= 2.434566D-01 MO Center= 4.1D-01, 1.2D-01, -5.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.802633 7 C s 200 8.947197 8 C py 133 7.689454 5 C pz 430 -5.546698 16 N s 130 -5.179762 5 C s 229 -5.128137 9 C py 201 -4.612101 8 C pz 517 4.254922 20 H s 170 -3.681429 7 C px 258 3.629432 10 C py Vector 91 Occ=0.000000D+00 E= 2.455574D-01 MO Center= -1.7D-01, 5.4D-01, -3.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.570730 7 C s 201 5.554126 8 C pz 230 -4.948294 9 C pz 314 4.908997 12 N s 131 4.751729 5 C px 488 4.376208 18 O s 259 4.239404 10 C pz 430 -4.054284 16 N s 130 -3.905307 5 C s 517 3.911025 20 H s Vector 92 Occ=0.000000D+00 E= 2.468712D-01 MO Center= 3.0D-01, 3.7D-01, -3.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.363030 2 N s 314 6.458045 12 N s 131 -5.290694 5 C px 430 4.606005 16 N s 102 4.501079 4 C px 170 4.427195 7 C px 517 -4.061319 20 H s 200 -3.646814 8 C py 130 -3.558927 5 C s 507 3.507302 19 H s Vector 93 Occ=0.000000D+00 E= 2.515672D-01 MO Center= -8.8D-01, -2.8D-01, -1.1D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.989566 7 C s 130 -7.239683 5 C s 527 6.819445 21 H s 133 6.304977 5 C pz 14 -5.556830 1 O s 43 5.085115 2 N s 171 -4.990434 7 C py 72 4.745441 3 O s 172 4.713041 7 C pz 104 4.577117 4 C pz Vector 94 Occ=0.000000D+00 E= 2.535500D-01 MO Center= 3.3D-01, 3.5D-01, -2.6D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.768979 16 N s 316 7.371817 12 N py 343 -6.840449 13 O s 229 6.394366 9 C py 258 -5.976506 10 C py 459 -5.897612 17 O s 287 5.701715 11 C py 200 -5.618226 8 C py 133 -5.098131 5 C pz 314 4.946532 12 N s Vector 95 Occ=0.000000D+00 E= 2.567446D-01 MO Center= -3.4D-01, 1.4D-01, 1.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.429977 7 C s 257 8.513288 10 C px 133 8.110591 5 C pz 199 7.775143 8 C px 43 -6.590306 2 N s 103 -5.951157 4 C py 229 5.696462 9 C py 314 -5.312536 12 N s 149 5.079845 6 H s 130 -4.850503 5 C s Vector 96 Occ=0.000000D+00 E= 2.608755D-01 MO Center= 6.0D-01, -7.3D-01, -3.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.853139 12 N s 169 -8.083656 7 C s 537 -6.433938 22 H s 287 -5.658884 11 C py 430 5.352392 16 N s 200 -4.163738 8 C py 488 -4.142590 18 O s 199 3.764125 8 C px 372 -3.603908 14 O s 228 -3.578626 9 C px Vector 97 Occ=0.000000D+00 E= 2.641067D-01 MO Center= -1.4D-01, 1.3D-01, -3.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.463323 7 C s 257 -11.614529 10 C px 131 10.509527 5 C px 228 10.472349 9 C px 314 9.233712 12 N s 133 9.098913 5 C pz 286 8.334185 11 C px 102 -6.494810 4 C px 199 -5.971215 8 C px 72 5.862285 3 O s Vector 98 Occ=0.000000D+00 E= 2.732365D-01 MO Center= -4.1D-01, -8.4D-03, -4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.208646 7 C s 130 -8.882795 5 C s 103 -7.002211 4 C py 172 6.030602 7 C pz 314 -5.195084 12 N s 287 4.782093 11 C py 133 4.285152 5 C pz 104 4.215713 4 C pz 459 4.221840 17 O s 201 4.198456 8 C pz Vector 99 Occ=0.000000D+00 E= 2.792107D-01 MO Center= -6.3D-01, 3.8D-01, -9.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.021565 16 N s 200 -11.179471 8 C py 43 -9.829855 2 N s 103 -9.343923 4 C py 199 7.562318 8 C px 459 -5.602895 17 O s 169 4.937864 7 C s 132 4.653718 5 C py 14 4.324854 1 O s 130 -3.587133 5 C s Vector 100 Occ=0.000000D+00 E= 2.835314D-01 MO Center= -2.9D-01, 1.6D-01, -6.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.349649 7 C s 316 -8.178532 12 N py 132 -6.930671 5 C py 133 6.283980 5 C pz 130 -6.006330 5 C s 372 -5.935338 14 O s 343 5.874609 13 O s 200 5.729296 8 C py 131 -5.468670 5 C px 172 5.409054 7 C pz Vector 101 Occ=0.000000D+00 E= 2.863137D-01 MO Center= -7.6D-01, -3.3D-01, -2.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 42.074827 7 C s 130 -23.187646 5 C s 43 22.921988 2 N s 133 21.089823 5 C pz 430 17.344773 16 N s 102 11.798521 4 C px 199 10.994338 8 C px 172 10.551906 7 C pz 256 -9.966880 10 C s 101 -8.966707 4 C s Vector 102 Occ=0.000000D+00 E= 2.926161D-01 MO Center= -3.1D-01, -7.1D-02, -5.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.992625 7 C s 43 8.689010 2 N s 314 -8.377272 12 N s 103 6.678459 4 C py 14 -6.579177 1 O s 45 -5.092667 2 N py 257 5.044291 10 C px 372 4.597899 14 O s 172 4.455589 7 C pz 286 4.251941 11 C px Vector 103 Occ=0.000000D+00 E= 2.941711D-01 MO Center= -6.4D-01, -6.6D-01, -6.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.096807 7 C s 314 -11.189257 12 N s 133 10.960403 5 C pz 43 -8.762242 2 N s 103 -8.400203 4 C py 257 7.842448 10 C px 199 6.208340 8 C px 200 -6.096571 8 C py 132 5.781008 5 C py 459 -5.247246 17 O s Vector 104 Occ=0.000000D+00 E= 2.970981D-01 MO Center= 5.8D-01, -1.6D-01, 6.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -16.635205 12 N s 43 15.515307 2 N s 257 14.904080 10 C px 103 11.585011 4 C py 104 9.264380 4 C pz 102 8.454731 4 C px 259 8.394589 10 C pz 287 -7.131917 11 C py 343 7.043085 13 O s 258 6.808986 10 C py Vector 105 Occ=0.000000D+00 E= 3.012496D-01 MO Center= -1.9D-01, -2.2D-01, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.402180 10 C px 430 13.674777 16 N s 314 -12.185085 12 N s 199 10.896635 8 C px 102 8.407368 4 C px 43 7.682998 2 N s 133 7.404302 5 C pz 169 7.213703 7 C s 286 -7.037376 11 C px 488 -6.109766 18 O s Vector 106 Occ=0.000000D+00 E= 3.048586D-01 MO Center= -3.0D-01, -6.0D-01, -3.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.527153 7 C s 133 15.552317 5 C pz 130 -11.512669 5 C s 102 9.691950 4 C px 44 -8.978640 2 N px 72 -8.193237 3 O s 14 5.493743 1 O s 43 4.936380 2 N s 200 4.950144 8 C py 199 4.909709 8 C px Vector 107 Occ=0.000000D+00 E= 3.116374D-01 MO Center= 2.6D-01, 7.7D-02, 3.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.527105 12 N s 43 -12.143943 2 N s 257 -11.679293 10 C px 169 8.853012 7 C s 200 7.838141 8 C py 103 -7.543666 4 C py 430 -7.161034 16 N s 102 -6.700926 4 C px 133 6.543832 5 C pz 132 -6.023909 5 C py Vector 108 Occ=0.000000D+00 E= 3.175778D-01 MO Center= -3.7D-01, -1.3D-01, 2.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.427675 16 N s 200 -11.383451 8 C py 199 10.308714 8 C px 286 9.820726 11 C px 488 -9.135697 18 O s 258 -8.652529 10 C py 316 8.495226 12 N py 102 -7.801727 4 C px 72 7.315349 3 O s 431 -7.344525 16 N px Vector 109 Occ=0.000000D+00 E= 3.238021D-01 MO Center= -1.7D-01, -1.1D-01, -3.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.427415 7 C s 430 18.238514 16 N s 130 -12.997409 5 C s 199 10.788257 8 C px 102 9.793408 4 C px 133 9.778081 5 C pz 131 -8.615430 5 C px 200 -7.149333 8 C py 172 6.159260 7 C pz 256 -5.385927 10 C s Vector 110 Occ=0.000000D+00 E= 3.293669D-01 MO Center= -5.0D-01, -9.7D-02, -2.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.232171 5 C py 43 -7.594044 2 N s 103 -7.018292 4 C py 200 -6.648751 8 C py 14 6.255273 1 O s 459 -5.957116 17 O s 316 -5.636521 12 N py 431 5.474317 16 N px 372 -5.214334 14 O s 228 5.176687 9 C px Vector 111 Occ=0.000000D+00 E= 3.314888D-01 MO Center= -1.2D-01, -8.3D-02, -2.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.392437 7 C s 43 16.385164 2 N s 130 -10.667381 5 C s 133 7.888498 5 C pz 199 7.461635 8 C px 172 5.368254 7 C pz 316 5.209775 12 N py 256 -4.979383 10 C s 103 4.810729 4 C py 102 4.599342 4 C px Vector 112 Occ=0.000000D+00 E= 3.391204D-01 MO Center= 3.2D-01, 3.8D-01, -2.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.757721 16 N s 169 8.228542 7 C s 199 6.894566 8 C px 229 6.679756 9 C py 258 -6.014689 10 C py 130 -5.509607 5 C s 200 -5.219088 8 C py 316 5.013613 12 N py 343 -4.676934 13 O s 459 -4.556037 17 O s Vector 113 Occ=0.000000D+00 E= 3.457895D-01 MO Center= 1.5D-01, -2.8D-02, 1.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.187998 7 C s 430 8.078578 16 N s 133 6.772830 5 C pz 286 4.395790 11 C px 104 -4.310473 4 C pz 200 -4.309633 8 C py 201 -3.687113 8 C pz 102 -3.661659 4 C px 130 -3.640241 5 C s 343 -3.566455 13 O s Vector 114 Occ=0.000000D+00 E= 3.525159D-01 MO Center= 9.5D-01, -3.7D-02, 7.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.828066 7 C s 314 8.752034 12 N s 430 6.604894 16 N s 132 -5.783419 5 C py 372 -5.763696 14 O s 133 5.491215 5 C pz 130 -5.404005 5 C s 316 -5.017491 12 N py 488 -4.503427 18 O s 257 -4.277341 10 C px Vector 115 Occ=0.000000D+00 E= 3.536110D-01 MO Center= 2.4D-01, -1.7D-01, 3.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.953060 7 C s 133 11.208377 5 C pz 228 8.069269 9 C px 130 -6.239279 5 C s 430 -5.671775 16 N s 488 5.661355 18 O s 229 -5.624084 9 C py 316 -5.573363 12 N py 431 5.567709 16 N px 43 5.470926 2 N s Vector 116 Occ=0.000000D+00 E= 3.565561D-01 MO Center= 2.4D-01, 5.6D-01, 3.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.579908 16 N s 169 9.368645 7 C s 314 7.597268 12 N s 257 -6.874282 10 C px 43 6.246523 2 N s 228 6.005898 9 C px 130 -5.968277 5 C s 259 -4.895720 10 C pz 229 4.777180 9 C py 133 4.610755 5 C pz Vector 117 Occ=0.000000D+00 E= 3.648458D-01 MO Center= -5.5D-01, 1.8D-01, 4.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.421436 16 N s 200 -7.943200 8 C py 43 -6.842124 2 N s 104 -5.970648 4 C pz 229 5.734744 9 C py 171 5.695695 7 C py 103 -5.556530 4 C py 258 -5.350830 10 C py 287 5.288491 11 C py 201 5.190822 8 C pz Vector 118 Occ=0.000000D+00 E= 3.693353D-01 MO Center= -4.1D-01, -1.8D-01, 3.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 13.417854 5 C py 43 11.690317 2 N s 430 -9.833401 16 N s 431 8.138260 16 N px 488 7.473511 18 O s 199 -7.384336 8 C px 257 -6.944540 10 C px 169 -6.445162 7 C s 432 6.434073 16 N py 228 5.481385 9 C px Vector 119 Occ=0.000000D+00 E= 3.730901D-01 MO Center= 1.4D-01, -4.5D-01, -8.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.767518 2 N s 169 12.603764 7 C s 102 11.015165 4 C px 130 -10.873775 5 C s 314 10.493191 12 N s 103 8.798623 4 C py 430 7.927264 16 N s 256 -7.775163 10 C s 72 -6.985452 3 O s 287 -6.950843 11 C py Vector 120 Occ=0.000000D+00 E= 3.756793D-01 MO Center= -4.5D-01, -2.0D-01, 6.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 9.076414 16 N s 132 -7.141011 5 C py 44 5.924489 2 N px 43 5.882190 2 N s 229 -5.593681 9 C py 14 -5.354847 1 O s 286 4.476510 11 C px 103 4.152646 4 C py 45 -4.042913 2 N py 257 -4.013596 10 C px Vector 121 Occ=0.000000D+00 E= 3.824663D-01 MO Center= 2.5D-01, 1.1D-01, -3.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.442126 7 C s 172 3.683681 7 C pz 516 -3.630322 20 H s 223 3.562524 9 C s 286 -3.493774 11 C px 430 -3.388531 16 N s 317 -3.342673 12 N pz 259 2.914752 10 C pz 130 -2.839702 5 C s 431 2.744674 16 N px Vector 122 Occ=0.000000D+00 E= 3.900242D-01 MO Center= 3.6D-01, -1.8D-01, 2.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 6.160507 11 C py 169 5.120607 7 C s 430 5.010324 16 N s 132 4.427613 5 C py 258 -4.340461 10 C py 229 4.241165 9 C py 537 4.116454 22 H s 130 -3.987863 5 C s 288 -3.865435 11 C pz 104 3.804163 4 C pz Vector 123 Occ=0.000000D+00 E= 3.937425D-01 MO Center= -7.8D-01, -2.9D-01, -2.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.869268 7 C s 131 -6.353850 5 C px 132 -6.098301 5 C py 200 5.292699 8 C py 149 -5.099392 6 H s 133 4.472021 5 C pz 148 -3.518041 6 H s 43 -3.270588 2 N s 44 3.128719 2 N px 45 -2.700762 2 N py Vector 124 Occ=0.000000D+00 E= 4.005291D-01 MO Center= 1.6D-01, -1.3D-01, 3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.799912 7 C s 130 -7.090392 5 C s 287 5.585420 11 C py 133 5.159742 5 C pz 131 4.669849 5 C px 537 4.188662 22 H s 285 -4.045989 11 C s 230 -3.669530 9 C pz 201 3.564617 8 C pz 103 -3.461783 4 C py Vector 125 Occ=0.000000D+00 E= 4.064478D-01 MO Center= -2.3D-01, 7.2D-01, 2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.521921 7 C s 132 9.344568 5 C py 43 7.586124 2 N s 287 6.125765 11 C py 103 -5.582753 4 C py 229 5.362810 9 C py 133 5.199536 5 C pz 316 5.055477 12 N py 259 -4.503665 10 C pz 488 -4.280844 18 O s Vector 126 Occ=0.000000D+00 E= 4.088665D-01 MO Center= 2.3D-01, 2.6D-01, 6.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.794772 7 C s 130 -10.066926 5 C s 229 -9.186674 9 C py 133 9.122471 5 C pz 200 7.497756 8 C py 259 -5.918609 10 C pz 316 -5.125468 12 N py 44 -4.942219 2 N px 102 4.599050 4 C px 230 4.563971 9 C pz Vector 127 Occ=0.000000D+00 E= 4.103963D-01 MO Center= -3.1D-01, 4.0D-01, -1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 6.283203 5 C px 286 4.469327 11 C px 171 -4.371494 7 C py 102 -4.145274 4 C px 488 -4.072067 18 O s 44 3.856532 2 N px 431 -3.786322 16 N px 14 -3.560510 1 O s 72 3.388602 3 O s 149 3.288079 6 H s Vector 128 Occ=0.000000D+00 E= 4.135048D-01 MO Center= 5.0D-03, -7.2D-02, -3.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.990353 7 C s 286 8.870957 11 C px 199 6.973281 8 C px 104 6.407558 4 C pz 102 -4.724788 4 C px 130 -4.673731 5 C s 431 -4.621417 16 N px 537 -4.570568 22 H s 401 -4.082142 15 O s 200 -3.793126 8 C py Vector 129 Occ=0.000000D+00 E= 4.172473D-01 MO Center= 2.1D-01, 4.9D-01, 3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 11.694052 5 C px 286 11.208454 11 C px 102 -9.555424 4 C px 199 -9.244191 8 C px 169 8.975801 7 C s 257 -8.361963 10 C px 228 7.756730 9 C px 316 6.714083 12 N py 44 6.622145 2 N px 72 6.111551 3 O s Vector 130 Occ=0.000000D+00 E= 4.209578D-01 MO Center= -5.0D-01, -9.2D-02, -7.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.158928 7 C s 130 -11.453896 5 C s 430 7.351963 16 N s 172 6.184065 7 C pz 259 -5.266865 10 C pz 101 -4.871739 4 C s 198 -4.804775 8 C s 43 4.765625 2 N s 256 -4.613839 10 C s 133 4.565755 5 C pz Vector 131 Occ=0.000000D+00 E= 4.319626D-01 MO Center= -2.5D-01, 1.0D+00, 2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 12.338157 8 C px 228 -10.504334 9 C px 133 9.518987 5 C pz 201 -9.394968 8 C pz 257 9.329924 10 C px 102 7.520317 4 C px 286 -7.101076 11 C px 431 -6.513937 16 N px 230 5.740060 9 C pz 131 -5.229167 5 C px Vector 132 Occ=0.000000D+00 E= 4.336494D-01 MO Center= -2.4D-01, 2.4D-01, -2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.903155 7 C s 316 -7.455266 12 N py 130 -5.837523 5 C s 43 5.475919 2 N s 433 5.468080 16 N pz 102 5.244603 4 C px 258 5.056458 10 C py 229 -4.984284 9 C py 133 4.406965 5 C pz 517 -4.344837 20 H s Vector 133 Occ=0.000000D+00 E= 4.355573D-01 MO Center= 7.7D-01, 1.2D-01, 3.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 9.113106 12 N py 200 -8.006919 8 C py 169 7.553273 7 C s 430 7.569731 16 N s 132 7.330187 5 C py 44 -6.849721 2 N px 258 -5.924173 10 C py 343 -5.339675 13 O s 102 5.203483 4 C px 103 -5.003668 4 C py Vector 134 Occ=0.000000D+00 E= 4.370088D-01 MO Center= -4.6D-01, -2.2D-01, -1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 13.674853 8 C py 132 -11.315058 5 C py 432 -9.787801 16 N py 103 8.678514 4 C py 104 8.383164 4 C pz 130 -5.666786 5 C s 169 5.562306 7 C s 288 -5.071617 11 C pz 45 -4.990574 2 N py 102 4.972281 4 C px Vector 135 Occ=0.000000D+00 E= 4.401919D-01 MO Center= 4.0D-01, -2.3D-01, -1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.189245 7 C s 102 11.709096 4 C px 199 11.267244 8 C px 130 -9.938120 5 C s 259 9.786854 10 C pz 201 9.354278 8 C pz 230 -9.255287 9 C pz 257 8.908995 10 C px 44 -8.421204 2 N px 430 7.674676 16 N s Vector 136 Occ=0.000000D+00 E= 4.426539D-01 MO Center= -5.1D-01, 9.1D-01, 1.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.761039 10 C px 546 8.628450 23 H s 229 8.342401 9 C py 286 -8.231776 11 C px 401 -6.878615 15 O s 199 6.445650 8 C px 102 6.313152 4 C px 228 -6.046488 9 C px 200 -5.623941 8 C py 131 -4.825121 5 C px Vector 137 Occ=0.000000D+00 E= 4.473951D-01 MO Center= 2.2D-01, -3.1D-01, 2.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.636850 10 C px 287 -8.025082 11 C py 103 7.915717 4 C py 169 -6.227338 7 C s 315 -5.928689 12 N px 228 -4.936043 9 C px 104 4.861683 4 C pz 314 4.805198 12 N s 200 -4.643851 8 C py 401 4.613460 15 O s Vector 138 Occ=0.000000D+00 E= 4.495620D-01 MO Center= 4.4D-01, -1.2D-01, 8.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.497822 7 C s 130 -10.627641 5 C s 133 8.711327 5 C pz 103 -8.650916 4 C py 286 8.645283 11 C px 132 8.328264 5 C py 287 7.973779 11 C py 316 7.643683 12 N py 43 7.240015 2 N s 314 -6.724871 12 N s Vector 139 Occ=0.000000D+00 E= 4.591420D-01 MO Center= -6.6D-02, -6.6D-01, 5.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 11.532032 5 C py 169 -11.201502 7 C s 229 8.925996 9 C py 287 8.298118 11 C py 45 8.239560 2 N py 103 -7.644599 4 C py 258 -7.461444 10 C py 14 7.050144 1 O s 257 6.887496 10 C px 315 -6.314745 12 N px Vector 140 Occ=0.000000D+00 E= 4.603656D-01 MO Center= 2.9D-01, -4.3D-01, 8.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 258 7.889087 10 C py 316 -7.359808 12 N py 169 -5.722145 7 C s 228 5.295139 9 C px 401 -5.290903 15 O s 45 5.111760 2 N py 132 4.884246 5 C py 287 -4.888316 11 C py 343 4.868373 13 O s 431 4.805898 16 N px Vector 141 Occ=0.000000D+00 E= 4.646246D-01 MO Center= -6.9D-02, -1.6D-01, 1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 13.078542 5 C py 286 -7.520302 11 C px 44 -7.457332 2 N px 316 -7.145090 12 N py 200 -6.162090 8 C py 104 5.931459 4 C pz 102 5.842308 4 C px 430 -5.830978 16 N s 343 5.681815 13 O s 46 -5.423270 2 N pz Vector 142 Occ=0.000000D+00 E= 4.738862D-01 MO Center= 4.3D-01, 5.0D-02, 2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 10.398815 15 O s 257 -9.404023 10 C px 169 9.332827 7 C s 546 -8.366062 23 H s 44 7.962843 2 N px 228 7.931971 9 C px 315 7.441955 12 N px 97 -6.284144 4 C s 102 -5.795181 4 C px 286 5.529493 11 C px Vector 143 Occ=0.000000D+00 E= 4.767478D-01 MO Center= -7.6D-03, -5.2D-01, -1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.787116 7 C s 43 10.329219 2 N s 130 -9.682523 5 C s 430 9.344250 16 N s 133 7.394049 5 C pz 252 -6.861049 10 C s 14 -6.543209 1 O s 45 -6.014107 2 N py 228 5.992581 9 C px 287 5.299091 11 C py Vector 144 Occ=0.000000D+00 E= 4.860221D-01 MO Center= -1.0D-01, 1.1D+00, 1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 10.318197 8 C px 200 -9.632021 8 C py 194 8.867822 8 C s 432 8.763000 16 N py 430 8.608920 16 N s 169 7.342125 7 C s 431 -7.265094 16 N px 228 -6.217515 9 C px 546 -5.489310 23 H s 133 5.307535 5 C pz Vector 145 Occ=0.000000D+00 E= 4.966612D-01 MO Center= 5.6D-01, 1.1D-01, 1.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 12.230950 11 C px 102 -10.016285 4 C px 257 -9.268555 10 C px 200 -8.405100 8 C py 229 8.055639 9 C py 258 -7.993111 10 C py 132 7.764398 5 C py 316 7.762142 12 N py 44 6.951634 2 N px 287 6.957261 11 C py Vector 146 Occ=0.000000D+00 E= 5.015757D-01 MO Center= 2.8D-01, 7.7D-02, 1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.347403 7 C s 314 14.518740 12 N s 130 -11.005471 5 C s 43 10.546922 2 N s 228 8.040280 9 C px 372 -8.017680 14 O s 133 7.685325 5 C pz 257 -7.298714 10 C px 343 -6.216063 13 O s 102 5.516754 4 C px Vector 147 Occ=0.000000D+00 E= 5.060708D-01 MO Center= 1.9D-01, -7.3D-01, -1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 24.474230 2 N s 314 13.369574 12 N s 257 -12.191981 10 C px 132 9.188252 5 C py 72 -8.568390 3 O s 229 8.520137 9 C py 287 8.518755 11 C py 315 7.908349 12 N px 343 -7.428499 13 O s 258 -7.273150 10 C py Vector 148 Occ=0.000000D+00 E= 5.155919D-01 MO Center= 3.8D-01, 3.5D-02, 3.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 23.787619 12 N s 169 20.397137 7 C s 430 -13.949097 16 N s 43 -13.668201 2 N s 257 -11.090128 10 C px 133 10.883779 5 C pz 200 9.712107 8 C py 130 -9.554456 5 C s 372 -8.771574 14 O s 459 8.032215 17 O s Vector 149 Occ=0.000000D+00 E= 5.305585D-01 MO Center= -1.1D+00, 8.2D-03, -2.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.333464 7 C s 430 15.844405 16 N s 199 14.606882 8 C px 200 -13.965211 8 C py 257 10.906509 10 C px 133 10.207798 5 C pz 431 -9.576875 16 N px 287 -8.991693 11 C py 432 8.800785 16 N py 228 -7.996420 9 C px Vector 150 Occ=0.000000D+00 E= 5.336140D-01 MO Center= 5.8D-01, -7.9D-01, 2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.998370 2 N s 72 -8.083695 3 O s 316 5.468386 12 N py 131 5.315913 5 C px 314 5.209545 12 N s 343 -5.113635 13 O s 286 5.020546 11 C px 169 -4.774462 7 C s 430 -4.529923 16 N s 223 4.337355 9 C s Vector 151 Occ=0.000000D+00 E= 5.386705D-01 MO Center= -3.3D-01, 9.7D-01, 1.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -14.810801 16 N s 43 14.181107 2 N s 132 8.730260 5 C py 488 8.049457 18 O s 14 -7.473137 1 O s 459 6.260191 17 O s 126 -5.444361 5 C s 169 5.213318 7 C s 402 4.022820 15 O px 372 -3.954264 14 O s Vector 152 Occ=0.000000D+00 E= 5.495045D-01 MO Center= -1.0D-01, -1.6D-01, -2.5D-04, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 24.435691 2 N s 314 -18.017390 12 N s 430 -17.872248 16 N s 169 16.645630 7 C s 257 13.399028 10 C px 103 12.613492 4 C py 372 12.336503 14 O s 102 11.912408 4 C px 401 10.913516 15 O s 14 -10.541223 1 O s Vector 153 Occ=0.000000D+00 E= 5.644848D-01 MO Center= 7.6D-01, 2.7D-01, 4.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 21.828770 12 N s 169 -15.585599 7 C s 430 -14.849603 16 N s 257 -12.993726 10 C px 343 -12.145985 13 O s 126 11.877080 5 C s 199 -9.444211 8 C px 133 -8.392667 5 C pz 102 -7.953078 4 C px 252 -7.274170 10 C s Vector 154 Occ=0.000000D+00 E= 5.711576D-01 MO Center= -6.7D-01, 4.1D-01, -6.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 21.777300 16 N s 488 -17.482228 18 O s 314 13.947843 12 N s 43 -11.377724 2 N s 169 -11.368842 7 C s 200 -10.597524 8 C py 281 -9.897489 11 C s 229 8.786941 9 C py 258 -7.840953 10 C py 257 -7.710253 10 C px Vector 155 Occ=0.000000D+00 E= 5.783755D-01 MO Center= -5.6D-01, -9.6D-01, -7.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 33.201024 2 N s 72 -17.119412 3 O s 103 15.023675 4 C py 102 11.729314 4 C px 281 -9.137484 11 C s 44 -8.727321 2 N px 287 -6.472530 11 C py 130 -6.209642 5 C s 488 5.845221 18 O s 227 -5.552778 9 C s Vector 156 Occ=0.000000D+00 E= 5.828691D-01 MO Center= -1.2D-01, 4.3D-01, -2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 26.934699 16 N s 199 14.866890 8 C px 200 -13.591863 8 C py 169 12.448339 7 C s 488 -11.334411 18 O s 257 9.782127 10 C px 130 -8.425422 5 C s 223 -8.080613 9 C s 431 -7.678518 16 N px 459 -6.328763 17 O s Vector 157 Occ=0.000000D+00 E= 5.913571D-01 MO Center= 3.7D-01, -2.0D-01, -1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 25.649618 16 N s 372 -12.592829 14 O s 459 -12.561972 17 O s 169 11.364617 7 C s 14 -11.201664 1 O s 72 10.319291 3 O s 316 -9.982663 12 N py 200 -9.816997 8 C py 343 9.807963 13 O s 126 -8.827052 5 C s Vector 158 Occ=0.000000D+00 E= 5.992644D-01 MO Center= -6.3D-01, 1.5D-01, -6.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.056530 7 C s 459 -20.830541 17 O s 133 15.132498 5 C pz 430 12.434040 16 N s 431 12.145711 16 N px 14 -11.532371 1 O s 432 10.507717 16 N py 488 10.529552 18 O s 257 -10.209968 10 C px 343 -9.620037 13 O s Vector 159 Occ=0.000000D+00 E= 6.028879D-01 MO Center= -6.6D-01, -2.9D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.686010 18 O s 72 9.866606 3 O s 430 -8.526495 16 N s 314 -6.233190 12 N s 431 5.923238 16 N px 194 5.845823 8 C s 43 -5.791374 2 N s 223 4.970593 9 C s 343 4.790994 13 O s 126 4.573336 5 C s Vector 160 Occ=0.000000D+00 E= 6.070086D-01 MO Center= 2.2D-01, -2.1D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.914892 7 C s 430 18.466546 16 N s 126 15.079982 5 C s 43 14.019871 2 N s 314 -13.262820 12 N s 130 -12.848947 5 C s 343 11.077618 13 O s 257 10.765404 10 C px 133 9.385201 5 C pz 199 9.389768 8 C px Vector 161 Occ=0.000000D+00 E= 6.159111D-01 MO Center= -5.3D-01, -3.9D-01, -9.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 12.839817 2 N px 132 -12.554145 5 C py 286 12.397984 11 C px 343 -11.433381 13 O s 169 10.838466 7 C s 316 10.856578 12 N py 14 -10.757273 1 O s 72 10.626680 3 O s 430 8.110409 16 N s 257 -7.366247 10 C px Vector 162 Occ=0.000000D+00 E= 6.214623D-01 MO Center= 6.8D-01, 1.7D-01, 4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 20.277816 12 N py 459 -19.209840 17 O s 372 19.020571 14 O s 343 -17.166452 13 O s 430 14.223097 16 N s 258 -11.589654 10 C py 200 -10.917949 8 C py 132 10.560239 5 C py 103 -10.490923 4 C py 14 9.921595 1 O s Vector 163 Occ=0.000000D+00 E= 6.380953D-01 MO Center= -4.5D-01, -9.9D-01, -4.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 19.163884 1 O s 44 -17.665975 2 N px 72 -17.716594 3 O s 45 8.455202 2 N py 132 8.414054 5 C py 286 -8.031290 11 C px 316 -7.952233 12 N py 430 -7.987011 16 N s 46 -7.351455 2 N pz 343 6.514875 13 O s Vector 164 Occ=0.000000D+00 E= 6.408208D-01 MO Center= -1.0D-01, -1.9D-01, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.230121 7 C s 72 -7.265925 3 O s 257 7.028273 10 C px 488 -6.582201 18 O s 43 6.336834 2 N s 430 6.360312 16 N s 199 5.889915 8 C px 126 -5.731860 5 C s 314 -5.560316 12 N s 223 5.457806 9 C s Vector 165 Occ=0.000000D+00 E= 6.456963D-01 MO Center= 2.0D-01, 3.3D-01, -7.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 16.869818 18 O s 459 -15.637009 17 O s 372 -14.370283 14 O s 431 12.372289 16 N px 316 -12.115306 12 N py 343 10.490289 13 O s 228 9.357299 9 C px 432 8.877253 16 N py 169 -8.011075 7 C s 433 7.442410 16 N pz Vector 166 Occ=0.000000D+00 E= 6.573908D-01 MO Center= 5.4D-02, -5.9D-01, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.384169 7 C s 72 -11.689311 3 O s 316 -10.391226 12 N py 43 10.328836 2 N s 133 10.258669 5 C pz 102 10.198293 4 C px 44 -9.989104 2 N px 372 -8.473892 14 O s 343 8.096110 13 O s 130 -7.900000 5 C s Vector 167 Occ=0.000000D+00 E= 6.644961D-01 MO Center= -1.0D+00, -2.2D-01, -1.3D+00, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.264772 7 C s 43 -9.634023 2 N s 430 -9.103856 16 N s 459 9.100520 17 O s 165 8.291218 7 C s 252 -7.256288 10 C s 103 -6.820119 4 C py 200 6.795170 8 C py 431 -5.457131 16 N px 194 5.351106 8 C s Vector 168 Occ=0.000000D+00 E= 6.663393D-01 MO Center= -1.0D+00, -2.2D-01, -5.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.004269 2 N s 97 -13.843259 4 C s 14 -10.721147 1 O s 488 -10.052877 18 O s 431 -8.713068 16 N px 459 8.701021 17 O s 44 7.479837 2 N px 132 -7.491130 5 C py 194 6.499577 8 C s 103 6.155150 4 C py Vector 169 Occ=0.000000D+00 E= 6.751203D-01 MO Center= -7.0D-01, 2.6D-01, -1.6D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.375473 7 C s 165 10.706584 7 C s 133 8.627233 5 C pz 223 -8.317651 9 C s 130 -6.863446 5 C s 194 6.880448 8 C s 459 6.540512 17 O s 431 -6.454646 16 N px 488 -5.932098 18 O s 14 5.131780 1 O s Vector 170 Occ=0.000000D+00 E= 6.772434D-01 MO Center= -6.4D-01, -1.4D-01, -1.1D+00, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.873347 7 C s 133 7.788653 5 C pz 130 -7.482423 5 C s 430 7.207374 16 N s 199 5.427457 8 C px 459 -5.125411 17 O s 72 -4.874354 3 O s 44 -4.798737 2 N px 165 4.797801 7 C s 194 -4.788281 8 C s Vector 171 Occ=0.000000D+00 E= 6.871723D-01 MO Center= 4.6D-01, 4.6D-01, -1.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -8.582567 10 C s 194 7.952047 8 C s 430 -7.691766 16 N s 314 5.691073 12 N s 131 4.209528 5 C px 126 -4.078167 5 C s 315 -4.028521 12 N px 223 3.398815 9 C s 281 -3.411275 11 C s 432 3.319614 16 N py Vector 172 Occ=0.000000D+00 E= 6.904809D-01 MO Center= -3.7D-01, 2.2D-01, -5.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 13.163267 16 N s 316 12.086893 12 N py 286 10.823663 11 C px 44 10.612566 2 N px 72 10.390127 3 O s 343 -10.120133 13 O s 488 -9.743331 18 O s 14 -8.370914 1 O s 199 7.739906 8 C px 372 7.431770 14 O s Vector 173 Occ=0.000000D+00 E= 6.946641D-01 MO Center= -4.0D-01, 7.2D-01, -4.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.482924 7 C s 130 -10.430825 5 C s 430 9.931189 16 N s 199 9.471233 8 C px 431 -9.080861 16 N px 488 -8.898766 18 O s 102 8.596713 4 C px 72 -8.331269 3 O s 314 8.322012 12 N s 133 7.603851 5 C pz Vector 174 Occ=0.000000D+00 E= 7.077149D-01 MO Center= 1.2D-02, 3.6D-01, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.693915 12 N s 126 6.897788 5 C s 252 -6.275664 10 C s 432 5.139217 16 N py 343 -5.002569 13 O s 194 4.961967 8 C s 229 4.544238 9 C py 43 -4.467638 2 N s 165 -4.152631 7 C s 459 -3.616042 17 O s Vector 175 Occ=0.000000D+00 E= 7.187110D-01 MO Center= -1.3D-01, 1.3D-01, -1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -9.737772 12 N s 257 9.058913 10 C px 252 8.949700 10 C s 194 8.259792 8 C s 132 7.561630 5 C py 199 6.976618 8 C px 372 6.476831 14 O s 228 -6.416362 9 C px 223 -6.302257 9 C s 126 -6.264510 5 C s Vector 176 Occ=0.000000D+00 E= 7.287869D-01 MO Center= -2.6D-01, -1.3D-01, -6.6D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.396933 7 C s 126 -14.489709 5 C s 130 -12.450561 5 C s 165 12.352774 7 C s 133 8.955498 5 C pz 97 8.338058 4 C s 102 7.912254 4 C px 316 -6.102728 12 N py 172 6.008975 7 C pz 314 -5.541780 12 N s Vector 177 Occ=0.000000D+00 E= 7.316781D-01 MO Center= 2.1D-01, 2.1D-01, 1.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.618286 12 N s 546 7.429947 23 H s 252 -7.261264 10 C s 459 -4.624778 17 O s 372 -4.491379 14 O s 401 -4.275731 15 O s 44 -3.822937 2 N px 343 -3.824186 13 O s 431 3.724236 16 N px 126 3.678792 5 C s Vector 178 Occ=0.000000D+00 E= 7.396478D-01 MO Center= -2.8D-01, -1.3D-01, -6.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.022744 7 C s 130 -11.194658 5 C s 43 9.843600 2 N s 133 9.180076 5 C pz 430 6.991775 16 N s 165 6.865552 7 C s 172 6.266540 7 C pz 198 -6.165619 8 C s 459 -5.666358 17 O s 316 5.590485 12 N py Vector 179 Occ=0.000000D+00 E= 7.481524D-01 MO Center= -1.7D-01, 1.7D-01, 2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.351530 5 C s 252 11.757297 10 C s 281 -9.167632 11 C s 131 -8.651260 5 C px 546 -7.657351 23 H s 314 -7.307248 12 N s 287 6.130505 11 C py 194 -5.952718 8 C s 343 5.721728 13 O s 430 5.727225 16 N s Vector 180 Occ=0.000000D+00 E= 7.590610D-01 MO Center= -3.1D-02, 8.3D-01, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 12.861221 23 H s 401 -10.240551 15 O s 200 10.026821 8 C py 223 8.610985 9 C s 169 6.527267 7 C s 316 -6.067414 12 N py 372 -5.283041 14 O s 130 -5.189694 5 C s 194 5.157022 8 C s 132 -5.078515 5 C py Vector 181 Occ=0.000000D+00 E= 7.695855D-01 MO Center= -1.1D+00, -1.1D-01, -1.7D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.114660 7 C s 165 10.899703 7 C s 130 -9.053628 5 C s 131 8.057680 5 C px 286 6.629451 11 C px 516 -5.615203 20 H s 257 -5.215832 10 C px 506 -5.231891 19 H s 172 4.637291 7 C pz 526 -4.659103 21 H s Vector 182 Occ=0.000000D+00 E= 7.801203D-01 MO Center= 4.8D-02, -7.7D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.166608 7 C s 130 -13.774410 5 C s 43 12.613331 2 N s 430 9.983374 16 N s 133 9.671027 5 C pz 287 -8.372344 11 C py 546 -7.468113 23 H s 102 6.964530 4 C px 536 -6.873886 22 H s 199 6.576716 8 C px Vector 183 Occ=0.000000D+00 E= 8.007561D-01 MO Center= 5.5D-02, -3.4D-01, 4.0D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.260608 9 C s 169 8.959640 7 C s 401 -6.617922 15 O s 131 -6.518010 5 C px 281 5.339202 11 C s 252 -5.063321 10 C s 133 4.693856 5 C pz 43 4.234510 2 N s 165 4.242707 7 C s 126 3.848750 5 C s Vector 184 Occ=0.000000D+00 E= 8.077127D-01 MO Center= 2.6D-01, -2.1D-01, 7.3D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.968112 7 C s 130 -15.807826 5 C s 43 12.618594 2 N s 102 10.824404 4 C px 133 10.632083 5 C pz 199 8.278029 8 C px 72 -6.734917 3 O s 281 -6.567439 11 C s 430 6.229277 16 N s 198 -6.060246 8 C s Vector 185 Occ=0.000000D+00 E= 8.110144D-01 MO Center= -1.2D-01, -4.7D-01, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.937388 4 C s 43 -13.957049 2 N s 430 12.853306 16 N s 252 -11.432200 10 C s 314 9.785833 12 N s 223 9.258961 9 C s 194 -8.967081 8 C s 401 -6.789571 15 O s 488 -6.387932 18 O s 546 6.413252 23 H s Vector 186 Occ=0.000000D+00 E= 8.272472D-01 MO Center= -2.4D-01, 3.1D-03, -2.0D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.537775 16 N s 169 12.516379 7 C s 165 9.895611 7 C s 194 -9.874050 8 C s 130 -7.937868 5 C s 199 6.686610 8 C px 102 5.589570 4 C px 223 4.800942 9 C s 133 4.551311 5 C pz 129 4.360484 5 C pz Vector 187 Occ=0.000000D+00 E= 8.375717D-01 MO Center= 4.6D-01, 2.8D-01, 5.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.323090 9 C s 310 -7.494260 12 N s 195 -6.592098 8 C px 430 -6.196572 16 N s 97 -6.119154 4 C s 194 -6.004357 8 C s 224 -5.381981 9 C px 229 5.128427 9 C py 165 4.730360 7 C s 169 -4.697811 7 C s Vector 188 Occ=0.000000D+00 E= 8.480408D-01 MO Center= 2.9D-01, -6.3D-01, 4.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 17.626732 10 C s 43 -12.230966 2 N s 130 11.670878 5 C s 169 -11.010316 7 C s 314 -9.683266 12 N s 281 -7.044923 11 C s 223 -6.952287 9 C s 97 6.700759 4 C s 165 -5.975846 7 C s 133 -5.736584 5 C pz Vector 189 Occ=0.000000D+00 E= 8.497727D-01 MO Center= 3.6D-01, 2.8D-01, 2.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 9.968300 7 C s 169 7.922645 7 C s 430 7.170905 16 N s 314 -5.983867 12 N s 546 5.819119 23 H s 130 -5.601188 5 C s 194 -5.513293 8 C s 199 5.443582 8 C px 401 -5.001040 15 O s 126 -4.861305 5 C s Vector 190 Occ=0.000000D+00 E= 8.682213D-01 MO Center= 6.0D-01, -2.9D-01, 2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.354079 9 C s 194 -9.715629 8 C s 39 -6.545571 2 N s 97 6.508868 4 C s 430 6.319649 16 N s 310 6.083144 12 N s 488 -4.851600 18 O s 281 -4.206561 11 C s 546 4.114356 23 H s 130 -3.924560 5 C s Vector 191 Occ=0.000000D+00 E= 8.712997D-01 MO Center= 1.7D-01, 8.0D-01, 1.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 7.592867 23 H s 401 -5.758962 15 O s 223 -5.422966 9 C s 165 5.250125 7 C s 314 4.999745 12 N s 194 -4.801805 8 C s 430 4.313456 16 N s 281 4.163502 11 C s 254 3.888391 10 C py 169 3.727769 7 C s Vector 192 Occ=0.000000D+00 E= 8.840684D-01 MO Center= -4.3D-01, -3.1D-01, -3.0D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.017328 4 C s 126 -11.734098 5 C s 169 10.869136 7 C s 165 10.458844 7 C s 223 -10.167443 9 C s 194 8.280791 8 C s 133 6.796220 5 C pz 43 -5.405840 2 N s 282 4.613377 11 C px 401 4.262699 15 O s Vector 193 Occ=0.000000D+00 E= 8.860520D-01 MO Center= -6.6D-01, 2.4D-01, -4.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 9.154958 7 C s 426 -8.802352 16 N s 43 7.536183 2 N s 252 6.770941 10 C s 130 -6.150333 5 C s 97 -5.390227 4 C s 126 -5.239919 5 C s 430 4.931548 16 N s 223 -4.851404 9 C s 194 4.229953 8 C s Vector 194 Occ=0.000000D+00 E= 8.925480D-01 MO Center= -1.7D-02, -2.4D-01, 2.0D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 7.946832 23 H s 98 -6.973670 4 C px 281 6.578617 11 C s 128 6.384575 5 C py 195 6.373463 8 C px 401 -6.028407 15 O s 430 5.909483 16 N s 223 -5.642408 9 C s 39 -5.613520 2 N s 426 5.302745 16 N s Vector 195 Occ=0.000000D+00 E= 9.065533D-01 MO Center= -3.6D-01, 1.7D-01, -1.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.808605 11 C s 97 -9.093966 4 C s 254 5.020895 10 C py 165 -4.768150 7 C s 426 -4.210657 16 N s 45 3.992661 2 N py 225 3.905375 9 C py 132 3.606447 5 C py 196 -3.541122 8 C py 224 -3.499964 9 C px Vector 196 Occ=0.000000D+00 E= 9.119607D-01 MO Center= 3.3D-01, 3.5D-01, 2.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.154359 11 C s 257 6.284954 10 C px 224 -6.202842 9 C px 254 5.906026 10 C py 252 -5.634481 10 C s 546 5.045638 23 H s 199 4.866041 8 C px 228 -4.807346 9 C px 283 4.378244 11 C py 126 4.095957 5 C s Vector 197 Occ=0.000000D+00 E= 9.206386D-01 MO Center= 6.2D-02, -1.4D-01, -5.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 22.757495 11 C s 252 -14.006950 10 C s 97 -11.167157 4 C s 98 -8.888308 4 C px 401 7.036121 15 O s 546 -7.022924 23 H s 430 -6.271681 16 N s 43 -6.229355 2 N s 102 -5.052127 4 C px 199 -4.713670 8 C px Vector 198 Occ=0.000000D+00 E= 9.326048D-01 MO Center= -5.0D-01, 5.3D-01, -4.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.750809 7 C s 194 -10.442151 8 C s 169 -9.539674 7 C s 223 8.809430 9 C s 401 -6.339535 15 O s 546 5.562889 23 H s 459 -5.089653 17 O s 130 4.643232 5 C s 97 -4.447663 4 C s 129 4.421843 5 C pz Vector 199 Occ=0.000000D+00 E= 9.591221D-01 MO Center= 5.5D-02, -2.0D-01, 2.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.618466 16 N s 39 5.505889 2 N s 401 -5.310677 15 O s 225 5.123478 9 C py 430 4.808286 16 N s 252 4.507764 10 C s 43 4.354266 2 N s 196 -3.934569 8 C py 253 -3.514664 10 C px 194 -3.363450 8 C s Vector 200 Occ=0.000000D+00 E= 9.673083D-01 MO Center= -1.3D-01, -4.4D-01, -3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.724530 7 C s 133 9.155529 5 C pz 39 7.082042 2 N s 130 -6.091553 5 C s 310 5.044681 12 N s 281 -4.977516 11 C s 401 -4.869315 15 O s 199 4.697110 8 C px 99 4.542325 4 C py 43 4.496519 2 N s Vector 201 Occ=0.000000D+00 E= 9.846926D-01 MO Center= 1.1D+00, -7.1D-02, 3.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.494883 7 C s 133 3.647237 5 C pz 259 3.406621 10 C pz 223 -3.278684 9 C s 317 -2.972191 12 N pz 316 -2.864445 12 N py 102 2.699893 4 C px 103 2.517379 4 C py 426 2.466779 16 N s 281 -2.261164 11 C s Vector 202 Occ=0.000000D+00 E= 9.909185D-01 MO Center= -1.0D+00, -4.1D-02, -6.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 -3.929668 8 C py 132 3.646593 5 C py 201 2.882610 8 C pz 104 -2.829466 4 C pz 401 2.690864 15 O s 252 -2.672719 10 C s 196 2.376455 8 C py 432 2.352619 16 N py 103 -2.275530 4 C py 546 -2.093102 23 H s Vector 203 Occ=0.000000D+00 E= 9.995044D-01 MO Center= -7.3D-01, -6.4D-02, -5.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.515364 10 C s 310 -4.243371 12 N s 254 4.039398 10 C py 201 3.970252 8 C pz 223 -3.945807 9 C s 104 -3.827150 4 C pz 257 3.578111 10 C px 102 3.345468 4 C px 286 -3.053483 11 C px 44 -3.025319 2 N px Vector 204 Occ=0.000000D+00 E= 1.015028D+00 MO Center= -2.8D-01, 3.0D-02, -5.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.030920 10 C s 225 5.839352 9 C py 401 -5.783182 15 O s 97 5.714649 4 C s 281 -5.098173 11 C s 430 5.033941 16 N s 310 -4.616638 12 N s 39 -4.184415 2 N s 196 -4.059165 8 C py 223 2.997021 9 C s Vector 205 Occ=0.000000D+00 E= 1.024039D+00 MO Center= 2.3D-02, -3.9D-01, -2.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.381803 8 C s 426 -6.570943 16 N s 314 -6.037403 12 N s 43 6.000737 2 N s 126 -5.538043 5 C s 310 -5.518943 12 N s 98 -4.323177 4 C px 281 4.332870 11 C s 132 4.284661 5 C py 253 4.289003 10 C px Vector 206 Occ=0.000000D+00 E= 1.033519D+00 MO Center= 6.2D-01, 1.5D-01, 2.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.256934 9 C s 254 -7.745069 10 C py 252 -7.477155 10 C s 126 -7.113056 5 C s 224 4.327785 9 C px 282 -3.954021 11 C px 431 3.681417 16 N px 401 -3.496514 15 O s 314 3.378171 12 N s 281 -3.318460 11 C s Vector 207 Occ=0.000000D+00 E= 1.048277D+00 MO Center= 1.4D+00, 2.3D-01, 4.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.615231 5 C s 310 -8.608625 12 N s 314 7.620717 12 N s 254 -5.434939 10 C py 165 -4.919944 7 C s 252 4.787437 10 C s 311 4.762028 12 N px 253 4.712989 10 C px 196 4.624433 8 C py 225 -4.463440 9 C py Vector 208 Occ=0.000000D+00 E= 1.049507D+00 MO Center= -1.1D+00, -8.1D-01, -6.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.650761 2 N s 126 9.910031 5 C s 39 -6.684924 2 N s 430 -5.497112 16 N s 99 -4.725246 4 C py 223 -4.721396 9 C s 14 -4.377377 1 O s 97 4.144862 4 C s 195 4.115102 8 C px 41 -3.675402 2 N py Vector 209 Occ=0.000000D+00 E= 1.058465D+00 MO Center= -1.5D-01, 4.0D-01, 3.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.605138 5 C s 252 -11.902313 10 C s 430 10.500452 16 N s 194 -7.976693 8 C s 225 -5.607216 9 C py 97 -5.454103 4 C s 459 -5.264673 17 O s 99 -4.835324 4 C py 228 4.707484 9 C px 223 4.496315 9 C s Vector 210 Occ=0.000000D+00 E= 1.070486D+00 MO Center= 9.1D-02, -2.5D-02, -1.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.510461 5 C s 281 -7.291527 11 C s 169 -7.244606 7 C s 165 -5.710334 7 C s 130 5.157976 5 C s 224 5.011042 9 C px 43 -4.655904 2 N s 97 -4.535716 4 C s 133 -4.454112 5 C pz 194 4.471330 8 C s Vector 211 Occ=0.000000D+00 E= 1.082606D+00 MO Center= 8.6D-02, 1.6D-01, -1.8D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.510172 8 C s 426 -7.593005 16 N s 165 5.939607 7 C s 223 -5.218616 9 C s 196 4.712820 8 C py 253 -4.562651 10 C px 169 4.435806 7 C s 126 -4.404185 5 C s 310 4.126437 12 N s 431 -4.019802 16 N px Vector 212 Occ=0.000000D+00 E= 1.106503D+00 MO Center= 3.1D-01, 1.1D+00, 1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.178393 5 C s 224 11.269332 9 C px 194 10.869752 8 C s 169 -8.171271 7 C s 426 -8.021422 16 N s 252 -7.714859 10 C s 196 7.444637 8 C py 254 -6.036929 10 C py 430 -5.626263 16 N s 165 -5.497494 7 C s Vector 213 Occ=0.000000D+00 E= 1.117041D+00 MO Center= 1.9D-01, -1.0D-01, 1.5D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.875709 11 C s 97 -6.243009 4 C s 310 -5.849216 12 N s 252 -5.688977 10 C s 253 5.512480 10 C px 43 5.344564 2 N s 194 -5.034519 8 C s 223 4.935567 9 C s 430 -4.600761 16 N s 165 4.351917 7 C s Vector 214 Occ=0.000000D+00 E= 1.124068D+00 MO Center= 1.5D-01, 4.1D-02, 4.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.052312 5 C s 169 -8.021846 7 C s 194 -7.709764 8 C s 43 -7.140408 2 N s 99 -6.228495 4 C py 254 5.010547 10 C py 130 4.919624 5 C s 283 4.720140 11 C py 224 -4.187701 9 C px 282 3.701719 11 C px Vector 215 Occ=0.000000D+00 E= 1.145113D+00 MO Center= -4.4D-01, -4.4D-01, -3.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.348247 9 C s 252 -10.490948 10 C s 126 -9.324888 5 C s 97 -9.108337 4 C s 281 8.753156 11 C s 253 8.694168 10 C px 430 6.788800 16 N s 43 -5.691887 2 N s 132 -5.333035 5 C py 39 5.281119 2 N s Vector 216 Occ=0.000000D+00 E= 1.154499D+00 MO Center= 4.4D-01, -1.3D-01, 5.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -11.583180 8 C s 126 11.047428 5 C s 97 -9.607567 4 C s 281 8.813860 11 C s 223 6.686868 9 C s 253 5.347545 10 C px 43 -4.831187 2 N s 282 -4.413630 11 C px 196 4.335413 8 C py 225 -3.966228 9 C py Vector 217 Occ=0.000000D+00 E= 1.160943D+00 MO Center= -4.1D-01, -4.4D-01, -4.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.765513 5 C s 310 8.774008 12 N s 252 -8.350544 10 C s 43 5.691883 2 N s 39 -5.517008 2 N s 196 5.453791 8 C py 253 -4.777895 10 C px 131 -4.443731 5 C px 99 -3.696918 4 C py 224 3.381764 9 C px Vector 218 Occ=0.000000D+00 E= 1.173244D+00 MO Center= -3.2D-01, -4.9D-02, -3.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.990261 5 C s 169 5.162226 7 C s 426 -5.165366 16 N s 194 -4.802622 8 C s 224 -4.650374 9 C px 310 -3.965774 12 N s 195 -3.917874 8 C px 200 2.803425 8 C py 132 -2.732446 5 C py 368 2.652581 14 O s Vector 219 Occ=0.000000D+00 E= 1.175094D+00 MO Center= 1.5D+00, -2.5D-01, 4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 8.080936 10 C s 343 -4.775282 13 O s 430 -4.755145 16 N s 311 3.491248 12 N px 314 3.296894 12 N s 372 -3.206276 14 O s 281 -3.085980 11 C s 286 2.664583 11 C px 310 2.490172 12 N s 488 2.470368 18 O s Vector 220 Occ=0.000000D+00 E= 1.185587D+00 MO Center= -3.8D-01, 9.9D-02, -4.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.327368 9 C s 281 11.510030 11 C s 252 -11.417465 10 C s 126 9.691724 5 C s 97 -9.553797 4 C s 165 9.242883 7 C s 253 7.937697 10 C px 225 -7.146492 9 C py 194 -6.717974 8 C s 169 6.539205 7 C s Vector 221 Occ=0.000000D+00 E= 1.187782D+00 MO Center= -4.5D-01, -3.2D-01, -2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.312370 16 N s 126 -6.496234 5 C s 39 5.522528 2 N s 195 5.175380 8 C px 127 -5.078701 5 C px 401 -4.796631 15 O s 196 -4.545823 8 C py 252 4.036765 10 C s 165 3.792655 7 C s 14 -3.540734 1 O s Vector 222 Occ=0.000000D+00 E= 1.192636D+00 MO Center= -6.0D-01, 1.2D+00, 5.3D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.546342 5 C s 97 -8.378303 4 C s 426 -7.147366 16 N s 459 6.783200 17 O s 281 5.235035 11 C s 99 -4.517290 4 C py 430 -4.319444 16 N s 252 -4.137143 10 C s 401 -4.006443 15 O s 196 3.967459 8 C py Vector 223 Occ=0.000000D+00 E= 1.199245D+00 MO Center= -5.0D-03, -1.6D+00, -9.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.100596 7 C s 165 4.807971 7 C s 194 -4.146419 8 C s 281 3.461438 11 C s 310 -3.444655 12 N s 126 -3.356649 5 C s 343 3.328402 13 O s 430 -3.328369 16 N s 223 3.304511 9 C s 43 3.122137 2 N s Vector 224 Occ=0.000000D+00 E= 1.206328D+00 MO Center= -1.7D-01, 4.7D-03, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.681823 11 C s 252 -7.347313 10 C s 223 6.798846 9 C s 253 5.370154 10 C px 194 -5.325092 8 C s 283 3.822686 11 C py 39 -3.387363 2 N s 225 -3.296033 9 C py 43 -3.245517 2 N s 126 2.856046 5 C s Vector 225 Occ=0.000000D+00 E= 1.209770D+00 MO Center= 6.2D-01, -1.3D+00, 5.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.836225 5 C s 97 -5.619780 4 C s 165 -3.722027 7 C s 43 -3.521520 2 N s 194 3.097467 8 C s 223 -2.950621 9 C s 169 -2.855684 7 C s 257 2.680803 10 C px 228 -2.555808 9 C px 286 -2.432485 11 C px Vector 226 Occ=0.000000D+00 E= 1.214071D+00 MO Center= 7.6D-02, 1.2D-01, 2.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.588270 7 C s 39 -6.380322 2 N s 426 5.884511 16 N s 165 5.352445 7 C s 99 -5.099664 4 C py 132 5.055269 5 C py 223 4.733887 9 C s 130 -4.401642 5 C s 281 4.360651 11 C s 133 4.252681 5 C pz Vector 227 Occ=0.000000D+00 E= 1.226941D+00 MO Center= -5.9D-01, -8.6D-01, -4.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.763246 2 N s 72 -7.996523 3 O s 39 6.774313 2 N s 165 -6.195448 7 C s 103 5.593314 4 C py 281 5.481957 11 C s 194 -5.339837 8 C s 287 -5.068626 11 C py 314 4.357682 12 N s 132 -4.061322 5 C py Vector 228 Occ=0.000000D+00 E= 1.228856D+00 MO Center= 5.4D-01, 1.2D+00, 3.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.654022 9 C s 252 -6.063295 10 C s 194 -5.213535 8 C s 126 4.837371 5 C s 253 4.861475 10 C px 310 -4.527973 12 N s 97 -4.261222 4 C s 225 -3.926289 9 C py 201 -3.575859 8 C pz 314 -3.242020 12 N s Vector 229 Occ=0.000000D+00 E= 1.232075D+00 MO Center= 9.9D-01, 3.9D-01, 2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.089669 7 C s 372 -4.985408 14 O s 169 4.254004 7 C s 194 3.702954 8 C s 316 -3.651490 12 N py 312 -3.480638 12 N py 426 -3.341348 16 N s 14 3.212246 1 O s 310 3.068600 12 N s 126 -2.975187 5 C s Vector 230 Occ=0.000000D+00 E= 1.238932D+00 MO Center= -6.7D-02, 8.2D-01, 2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 11.897267 16 N s 314 6.612380 12 N s 169 5.574938 7 C s 488 -5.514944 18 O s 200 -5.451701 8 C py 281 4.907558 11 C s 459 -4.422645 17 O s 343 -4.312030 13 O s 126 3.957312 5 C s 401 -3.976435 15 O s Vector 231 Occ=0.000000D+00 E= 1.241359D+00 MO Center= 6.3D-01, 4.4D-01, 3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 16.176541 10 C s 281 -10.952096 11 C s 283 -6.570469 11 C py 253 -6.277903 10 C px 39 6.002962 2 N s 225 4.895949 9 C py 99 4.657366 4 C py 546 -4.418189 23 H s 195 -4.128208 8 C px 169 3.901926 7 C s Vector 232 Occ=0.000000D+00 E= 1.249874D+00 MO Center= 3.8D-02, 2.7D-01, 9.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.944908 5 C s 281 6.499813 11 C s 97 -5.714397 4 C s 194 -5.104350 8 C s 99 -4.641674 4 C py 426 4.279470 16 N s 223 4.224951 9 C s 253 4.229297 10 C px 310 -3.880001 12 N s 132 3.522135 5 C py Vector 233 Occ=0.000000D+00 E= 1.257794D+00 MO Center= -6.5D-01, -5.2D-01, -3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.596062 8 C s 14 7.117858 1 O s 43 -6.923801 2 N s 97 6.558951 4 C s 281 -6.487267 11 C s 126 -5.849416 5 C s 252 -5.430561 10 C s 310 5.294457 12 N s 314 4.741836 12 N s 169 4.589416 7 C s Vector 234 Occ=0.000000D+00 E= 1.260921D+00 MO Center= 2.9D-01, 2.3D-01, -1.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.235383 9 C s 194 -11.167386 8 C s 169 -7.249863 7 C s 372 -5.527896 14 O s 97 -5.473615 4 C s 126 5.479272 5 C s 459 -5.239250 17 O s 253 5.122142 10 C px 165 -4.936921 7 C s 310 -4.897750 12 N s Vector 235 Occ=0.000000D+00 E= 1.264929D+00 MO Center= 7.0D-01, -2.6D-04, 6.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.206119 8 C s 314 7.720351 12 N s 372 -7.595913 14 O s 43 -6.999753 2 N s 223 -6.621007 9 C s 310 5.295137 12 N s 72 5.200263 3 O s 426 -4.292550 16 N s 224 3.996036 9 C px 257 -3.563795 10 C px Vector 236 Occ=0.000000D+00 E= 1.269649D+00 MO Center= -6.1D-01, 5.1D-01, 7.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -8.739300 18 O s 72 8.547320 3 O s 431 -6.278507 16 N px 44 6.045425 2 N px 169 -5.729347 7 C s 223 5.654435 9 C s 343 -5.211164 13 O s 372 5.133992 14 O s 316 5.090642 12 N py 14 -4.881725 1 O s Vector 237 Occ=0.000000D+00 E= 1.283021D+00 MO Center= -3.7D-01, -6.0D-01, -3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.704171 10 C s 430 7.361530 16 N s 169 6.698595 7 C s 223 -6.447411 9 C s 97 -6.170932 4 C s 195 5.664107 8 C px 488 -5.555599 18 O s 130 -5.422416 5 C s 199 5.217310 8 C px 426 5.147212 16 N s Vector 238 Occ=0.000000D+00 E= 1.288203D+00 MO Center= -4.5D-01, -3.8D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.994516 17 O s 43 8.272564 2 N s 39 8.028114 2 N s 488 -7.899249 18 O s 14 -7.445675 1 O s 372 -7.158257 14 O s 431 -6.894829 16 N px 343 6.389090 13 O s 252 6.304276 10 C s 316 -6.264997 12 N py Vector 239 Occ=0.000000D+00 E= 1.290612D+00 MO Center= -9.6D-02, -5.4D-01, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.751719 5 C s 314 6.946473 12 N s 43 -6.610799 2 N s 372 -6.082843 14 O s 459 5.907179 17 O s 194 -5.431893 8 C s 97 -5.194580 4 C s 432 -4.647986 16 N py 131 -4.509454 5 C px 252 4.423490 10 C s Vector 240 Occ=0.000000D+00 E= 1.298881D+00 MO Center= -2.2D-01, -2.7D-01, -1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 9.822510 12 N s 169 9.579666 7 C s 72 8.183593 3 O s 343 -7.365565 13 O s 97 6.933814 4 C s 281 -6.327730 11 C s 14 -6.182023 1 O s 44 5.763295 2 N px 488 5.420678 18 O s 310 5.142764 12 N s Vector 241 Occ=0.000000D+00 E= 1.302781D+00 MO Center= -5.6D-01, -6.9D-01, -5.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.206912 5 C s 165 -9.616589 7 C s 169 -8.798939 7 C s 314 -6.996922 12 N s 43 6.144079 2 N s 343 6.106496 13 O s 133 -4.419833 5 C pz 257 4.215588 10 C px 130 3.991710 5 C s 103 3.721735 4 C py Vector 242 Occ=0.000000D+00 E= 1.311847D+00 MO Center= 1.8D-01, 4.1D-01, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.702022 8 C s 281 -9.103036 11 C s 343 8.002369 13 O s 223 -7.425209 9 C s 252 5.883232 10 C s 314 -4.573719 12 N s 283 -4.428997 11 C py 316 -4.345775 12 N py 195 4.134421 8 C px 224 3.962545 9 C px Vector 243 Occ=0.000000D+00 E= 1.318759D+00 MO Center= -1.0D+00, 6.0D-01, -3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.176111 17 O s 488 -7.912133 18 O s 223 -7.237173 9 C s 126 -6.897503 5 C s 314 6.435914 12 N s 430 -6.195141 16 N s 397 5.055948 15 O s 97 4.846526 4 C s 257 -4.838332 10 C px 254 4.800490 10 C py Vector 244 Occ=0.000000D+00 E= 1.333684D+00 MO Center= 1.1D-01, 1.9D-01, -6.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 21.634381 11 C s 169 12.664325 7 C s 252 -8.527653 10 C s 72 7.695023 3 O s 343 7.554535 13 O s 314 -7.164951 12 N s 430 7.038110 16 N s 133 6.739586 5 C pz 223 -6.689001 9 C s 283 6.290549 11 C py Vector 245 Occ=0.000000D+00 E= 1.338868D+00 MO Center= 3.2D-01, 2.3D-02, 6.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 18.737042 4 C s 254 13.163121 10 C py 43 -12.465347 2 N s 282 9.345447 11 C px 224 -9.017481 9 C px 223 -8.836096 9 C s 14 7.652322 1 O s 194 -6.794843 8 C s 225 6.163389 9 C py 98 5.782928 4 C px Vector 246 Occ=0.000000D+00 E= 1.340983D+00 MO Center= -3.7D-01, -4.1D-01, -4.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.729141 7 C s 97 9.157828 4 C s 14 -8.067574 1 O s 43 7.617515 2 N s 133 6.586222 5 C pz 194 -6.084546 8 C s 252 -5.730742 10 C s 314 5.736445 12 N s 130 -5.532463 5 C s 39 -4.956136 2 N s Vector 247 Occ=0.000000D+00 E= 1.354450D+00 MO Center= 3.2D-02, 1.9D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -12.766575 16 N s 223 11.642794 9 C s 488 9.680006 18 O s 126 -9.282759 5 C s 252 7.339978 10 C s 372 6.604274 14 O s 281 -6.453561 11 C s 195 -6.352862 8 C px 316 5.406783 12 N py 455 -5.287798 17 O s Vector 248 Occ=0.000000D+00 E= 1.356423D+00 MO Center= -6.2D-01, -1.1D+00, -3.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.806964 2 N s 430 10.272044 16 N s 68 7.212728 3 O s 372 -7.125584 14 O s 14 -7.003926 1 O s 126 -6.999577 5 C s 459 -6.181507 17 O s 103 5.762126 4 C py 314 5.617326 12 N s 72 -4.868217 3 O s Vector 249 Occ=0.000000D+00 E= 1.368259D+00 MO Center= 6.1D-01, 1.5D-01, 3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.520261 1 O s 430 7.630029 16 N s 459 -7.403446 17 O s 98 7.057000 4 C px 252 -6.880679 10 C s 282 6.874705 11 C px 314 6.377033 12 N s 372 -6.346639 14 O s 126 6.112583 5 C s 195 -5.333351 8 C px Vector 250 Occ=0.000000D+00 E= 1.377096D+00 MO Center= -4.7D-01, 1.4D+00, -1.9D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.932781 16 N s 459 -12.321790 17 O s 169 11.001702 7 C s 43 8.920150 2 N s 126 -7.357183 5 C s 484 6.989557 18 O s 432 6.903210 16 N py 200 -6.609406 8 C py 199 6.574148 8 C px 130 -6.083555 5 C s Vector 251 Occ=0.000000D+00 E= 1.378517D+00 MO Center= 3.5D-01, 1.3D-02, 2.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.780493 11 C s 314 -9.134549 12 N s 343 8.398202 13 O s 43 -7.930693 2 N s 72 7.506952 3 O s 98 -7.001443 4 C px 97 -6.666885 4 C s 225 6.011969 9 C py 257 5.570110 10 C px 252 5.129073 10 C s Vector 252 Occ=0.000000D+00 E= 1.385808D+00 MO Center= -2.1D-01, -7.0D-01, -1.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.203028 4 C s 223 -10.204912 9 C s 281 -9.132198 11 C s 282 8.959438 11 C px 14 7.634228 1 O s 254 7.609612 10 C py 430 -7.496553 16 N s 252 -7.145812 10 C s 98 7.049672 4 C px 459 6.736573 17 O s Vector 253 Occ=0.000000D+00 E= 1.394296D+00 MO Center= 6.5D-01, 4.5D-01, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.946628 12 N s 343 -11.241274 13 O s 223 -8.116761 9 C s 339 7.019866 13 O s 488 -6.834296 18 O s 257 -5.851120 10 C px 430 5.444383 16 N s 316 4.573815 12 N py 254 -4.406442 10 C py 281 -4.341944 11 C s Vector 254 Occ=0.000000D+00 E= 1.404164D+00 MO Center= -2.1D-02, 6.0D-01, -3.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.251093 7 C s 97 12.466085 4 C s 314 -12.428267 12 N s 372 12.343362 14 O s 194 11.948896 8 C s 281 -10.397195 11 C s 126 -8.767348 5 C s 252 8.263641 10 C s 133 7.106482 5 C pz 130 -6.888639 5 C s Vector 255 Occ=0.000000D+00 E= 1.411557D+00 MO Center= -5.1D-01, 3.0D-01, -3.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.997521 17 O s 225 -8.004269 9 C py 223 7.902273 9 C s 126 7.329192 5 C s 132 -7.064039 5 C py 72 7.020925 3 O s 14 -6.745081 1 O s 44 6.591239 2 N px 252 -6.458461 10 C s 314 -5.835918 12 N s Vector 256 Occ=0.000000D+00 E= 1.422450D+00 MO Center= -5.0D-01, -5.8D-02, -3.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.334862 18 O s 97 9.758949 4 C s 43 -9.240374 2 N s 223 9.031725 9 C s 459 -8.408143 17 O s 431 7.686668 16 N px 165 -6.482855 7 C s 169 -6.347402 7 C s 372 5.987163 14 O s 316 5.788176 12 N py Vector 257 Occ=0.000000D+00 E= 1.428258D+00 MO Center= -4.7D-01, -8.2D-02, -2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -17.510969 4 C s 43 17.240267 2 N s 488 9.761138 18 O s 126 8.865840 5 C s 14 -7.624098 1 O s 397 7.592754 15 O s 430 -7.318924 16 N s 225 -6.154660 9 C py 169 5.933410 7 C s 223 5.930988 9 C s Vector 258 Occ=0.000000D+00 E= 1.433238D+00 MO Center= -3.7D-01, -6.0D-02, -3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 10.860411 17 O s 43 10.406776 2 N s 72 -9.443763 3 O s 488 -7.786071 18 O s 431 -6.139495 16 N px 68 5.394131 3 O s 281 -5.178882 11 C s 44 -4.956667 2 N px 455 -4.841807 17 O s 430 -4.730124 16 N s Vector 259 Occ=0.000000D+00 E= 1.436642D+00 MO Center= -3.3D-01, -7.1D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.807923 5 C s 194 -15.665712 8 C s 72 -11.548735 3 O s 14 10.725298 1 O s 314 -10.349476 12 N s 44 -9.129877 2 N px 257 6.837742 10 C px 99 -6.022270 4 C py 310 5.749817 12 N s 165 5.713816 7 C s Vector 260 Occ=0.000000D+00 E= 1.442583D+00 MO Center= -9.0D-01, -2.9D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.610390 16 N s 281 -12.059296 11 C s 72 9.584546 3 O s 488 -9.354822 18 O s 44 7.871504 2 N px 169 6.938285 7 C s 254 -6.860008 10 C py 194 -5.838858 8 C s 165 5.141678 7 C s 43 -5.038225 2 N s Vector 261 Occ=0.000000D+00 E= 1.449380D+00 MO Center= 3.6D-01, -6.5D-02, 5.2D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 10.950610 10 C py 281 7.980614 11 C s 194 -7.015536 8 C s 430 6.374593 16 N s 14 5.791646 1 O s 283 4.493760 11 C py 224 -3.804124 9 C px 72 -3.501866 3 O s 397 3.453317 15 O s 312 -3.300360 12 N py Vector 262 Occ=0.000000D+00 E= 1.454160D+00 MO Center= 5.5D-01, -1.1D-01, -2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 14.733698 14 O s 316 13.386091 12 N py 281 12.242619 11 C s 343 -11.477778 13 O s 430 8.327857 16 N s 223 -8.251602 9 C s 488 -7.375936 18 O s 194 6.790333 8 C s 368 -6.506108 14 O s 14 5.766863 1 O s Vector 263 Occ=0.000000D+00 E= 1.463713D+00 MO Center= -4.0D-01, -8.7D-02, -7.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.479439 7 C s 97 15.390274 4 C s 126 -13.883763 5 C s 194 13.805660 8 C s 165 11.600597 7 C s 130 -10.704934 5 C s 133 10.617352 5 C pz 314 9.953536 12 N s 372 -6.815881 14 O s 225 6.560744 9 C py Vector 264 Occ=0.000000D+00 E= 1.475971D+00 MO Center= 7.6D-01, 5.5D-02, 5.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 -12.610108 12 N py 343 12.327877 13 O s 194 11.735644 8 C s 430 -10.910781 16 N s 254 -9.055499 10 C py 223 8.767423 9 C s 372 -8.007638 14 O s 72 -7.570590 3 O s 286 -7.255808 11 C px 165 -7.192846 7 C s Vector 265 Occ=0.000000D+00 E= 1.487059D+00 MO Center= 9.5D-03, -4.8D-01, -3.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.736696 4 C s 281 -11.531169 11 C s 126 -10.765485 5 C s 194 9.634516 8 C s 169 -8.546839 7 C s 165 -6.814939 7 C s 314 6.800829 12 N s 282 6.524057 11 C px 223 -6.286875 9 C s 195 5.908664 8 C px Vector 266 Occ=0.000000D+00 E= 1.493366D+00 MO Center= 2.7D-01, 2.7D-01, 2.0D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.624375 9 C s 194 -7.812058 8 C s 97 -7.527008 4 C s 165 6.446721 7 C s 252 -5.021850 10 C s 225 -4.929600 9 C py 430 4.855932 16 N s 397 4.621084 15 O s 372 -4.549640 14 O s 368 4.117588 14 O s Vector 267 Occ=0.000000D+00 E= 1.496777D+00 MO Center= -3.4D-01, 1.6D-01, -7.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.274300 5 C s 254 -6.529435 10 C py 281 -6.367462 11 C s 169 -6.107470 7 C s 223 5.858205 9 C s 224 4.810507 9 C px 252 4.778475 10 C s 97 -4.729741 4 C s 426 -4.247326 16 N s 14 4.112161 1 O s Vector 268 Occ=0.000000D+00 E= 1.506583D+00 MO Center= -1.6D-01, -7.6D-01, -3.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.874251 5 C s 98 11.950213 4 C px 282 11.891100 11 C px 254 9.573659 10 C py 223 -9.421164 9 C s 281 -7.719718 11 C s 97 7.472030 4 C s 10 6.581451 1 O s 99 -6.316979 4 C py 14 -6.244166 1 O s Vector 269 Occ=0.000000D+00 E= 1.510340D+00 MO Center= -2.0D-01, 1.4D-01, -2.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 18.908446 4 C s 252 18.793119 10 C s 126 -17.643973 5 C s 281 -11.420520 11 C s 430 9.690365 16 N s 127 -7.950097 5 C px 223 -7.593689 9 C s 459 -7.445303 17 O s 225 6.917973 9 C py 253 -6.404159 10 C px Vector 270 Occ=0.000000D+00 E= 1.516960D+00 MO Center= 7.4D-02, -9.1D-01, -1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -11.585857 7 C s 72 10.770565 3 O s 44 9.433662 2 N px 43 -9.386645 2 N s 165 -8.623124 7 C s 102 -8.530257 4 C px 126 7.667560 5 C s 343 -7.500926 13 O s 316 7.159175 12 N py 254 6.775872 10 C py Vector 271 Occ=0.000000D+00 E= 1.526288D+00 MO Center= -1.5D-01, -4.8D-02, -8.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.656678 7 C s 430 8.505146 16 N s 459 -8.303167 17 O s 14 -5.606383 1 O s 432 5.251688 16 N py 43 5.122757 2 N s 194 -5.119562 8 C s 165 4.773570 7 C s 200 -4.604895 8 C py 130 -4.465125 5 C s Vector 272 Occ=0.000000D+00 E= 1.535503D+00 MO Center= -1.3D-01, 1.4D+00, 1.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 27.394824 9 C s 252 -19.296915 10 C s 281 10.934221 11 C s 194 -9.142365 8 C s 546 9.105451 23 H s 401 -7.936715 15 O s 488 -7.757866 18 O s 253 7.415681 10 C px 195 -7.253449 8 C px 455 -5.976333 17 O s Vector 273 Occ=0.000000D+00 E= 1.544021D+00 MO Center= -5.9D-01, 2.9D-01, -8.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 22.154320 5 C s 195 10.093799 8 C px 224 7.850179 9 C px 99 -6.858047 4 C py 98 6.535121 4 C px 223 -6.402894 9 C s 252 -6.028404 10 C s 197 5.899060 8 C pz 14 -5.629004 1 O s 43 5.551687 2 N s Vector 274 Occ=0.000000D+00 E= 1.547119D+00 MO Center= -9.2D-02, -3.6D-01, 5.0D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 22.112212 10 C s 281 -18.041904 11 C s 97 16.043318 4 C s 126 -14.523608 5 C s 98 7.624279 4 C px 169 7.206354 7 C s 283 -6.995614 11 C py 196 -5.824042 8 C py 484 5.452356 18 O s 253 -5.393232 10 C px Vector 275 Occ=0.000000D+00 E= 1.585221D+00 MO Center= -4.0D-01, 4.9D-01, -2.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -15.845943 9 C s 126 15.141202 5 C s 97 -12.931182 4 C s 194 10.668600 8 C s 281 9.517962 11 C s 99 -8.169880 4 C py 430 -6.839593 16 N s 195 5.879944 8 C px 165 5.288029 7 C s 283 5.254695 11 C py Vector 276 Occ=0.000000D+00 E= 1.591484D+00 MO Center= -3.4D-01, -3.0D-01, -5.7D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.056895 4 C s 194 12.011835 8 C s 223 -10.798836 9 C s 281 -10.220427 11 C s 282 6.421924 11 C px 165 -6.158620 7 C s 169 -6.103587 7 C s 98 6.056939 4 C px 130 5.042904 5 C s 430 -5.064682 16 N s Vector 277 Occ=0.000000D+00 E= 1.593869D+00 MO Center= 3.2D-01, -2.3D-01, 6.3D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 27.463548 11 C s 252 -18.827491 10 C s 165 -9.838154 7 C s 97 -9.168236 4 C s 254 8.995120 10 C py 283 7.981264 11 C py 169 -6.885013 7 C s 430 -6.275163 16 N s 39 -4.923694 2 N s 224 -4.655619 9 C px Vector 278 Occ=0.000000D+00 E= 1.601731D+00 MO Center= -4.5D-01, 1.7D-01, -3.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 25.140066 9 C s 126 23.447280 5 C s 194 -21.672219 8 C s 252 -19.852544 10 C s 169 -13.094451 7 C s 225 -10.838731 9 C py 43 -9.186530 2 N s 196 7.649257 8 C py 130 6.963359 5 C s 397 6.728861 15 O s Vector 279 Occ=0.000000D+00 E= 1.612283D+00 MO Center= 1.3D-01, 5.1D-01, 6.5D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -16.625778 9 C s 194 16.219199 8 C s 126 -12.260066 5 C s 252 9.403709 10 C s 165 -7.458672 7 C s 169 -7.076094 7 C s 224 6.331277 9 C px 195 6.216607 8 C px 397 -5.858313 15 O s 225 5.726117 9 C py Vector 280 Occ=0.000000D+00 E= 1.621345D+00 MO Center= -5.9D-01, 6.1D-01, -5.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.593935 11 C s 169 -11.380024 7 C s 126 9.758176 5 C s 194 -8.866870 8 C s 252 -8.835054 10 C s 97 -8.760156 4 C s 130 7.218060 5 C s 133 -4.903200 5 C pz 165 -4.180430 7 C s 99 -4.006326 4 C py Vector 281 Occ=0.000000D+00 E= 1.625396D+00 MO Center= -7.8D-01, -7.7D-01, -5.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.547438 5 C s 99 -7.778992 4 C py 223 -7.021530 9 C s 252 -6.856375 10 C s 283 6.398185 11 C py 254 6.160834 10 C py 165 5.860731 7 C s 281 5.535398 11 C s 129 5.301326 5 C pz 39 -5.150247 2 N s Vector 282 Occ=0.000000D+00 E= 1.637145D+00 MO Center= -5.2D-01, -3.0D-01, -3.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.976879 5 C s 430 -6.402217 16 N s 196 6.082553 8 C py 169 -5.652772 7 C s 426 -4.810051 16 N s 130 4.755777 5 C s 127 4.696576 5 C px 225 -4.538406 9 C py 165 -4.017561 7 C s 488 3.794948 18 O s Vector 283 Occ=0.000000D+00 E= 1.642965D+00 MO Center= -1.7D-01, -4.4D-01, -3.1D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.856592 5 C s 194 -13.193684 8 C s 223 11.527849 9 C s 252 -8.533079 10 C s 196 7.500909 8 C py 225 -6.043376 9 C py 426 -5.064431 16 N s 397 4.347131 15 O s 169 4.089582 7 C s 127 4.053364 5 C px Vector 284 Occ=0.000000D+00 E= 1.659992D+00 MO Center= -7.4D-01, -1.2D-01, -5.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.087205 5 C s 281 10.627166 11 C s 252 -9.805427 10 C s 169 8.861064 7 C s 194 -6.077114 8 C s 196 5.803314 8 C py 165 5.276510 7 C s 130 -5.051197 5 C s 314 4.341213 12 N s 128 4.233386 5 C py Vector 285 Occ=0.000000D+00 E= 1.668413D+00 MO Center= 1.6D+00, 4.3D-02, 4.7D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.839745 5 C s 128 4.855279 5 C py 223 -4.396056 9 C s 97 3.610199 4 C s 195 3.319159 8 C px 484 -3.250636 18 O s 196 3.159814 8 C py 43 -3.093904 2 N s 455 2.870740 17 O s 224 2.647478 9 C px Vector 286 Occ=0.000000D+00 E= 1.678466D+00 MO Center= 1.3D-01, 1.7D-01, -2.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.277569 4 C s 126 -7.301076 5 C s 43 -5.915222 2 N s 224 -5.876965 9 C px 129 -5.253860 5 C pz 195 -5.080299 8 C px 98 -5.052623 4 C px 128 3.454994 5 C py 93 -2.999620 4 C s 430 -2.995181 16 N s Vector 287 Occ=0.000000D+00 E= 1.685233D+00 MO Center= -2.6D-01, -3.9D-02, -3.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.106228 11 C s 223 -6.232124 9 C s 254 5.777537 10 C py 426 5.485225 16 N s 126 -4.722330 5 C s 39 -4.651681 2 N s 430 4.450686 16 N s 165 -4.403079 7 C s 252 4.390565 10 C s 310 -4.396180 12 N s Vector 288 Occ=0.000000D+00 E= 1.693492D+00 MO Center= -1.7D-01, 1.9D-01, -4.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.146905 5 C s 281 -7.051560 11 C s 165 -5.321200 7 C s 169 -4.898763 7 C s 122 -4.701325 5 C s 426 -4.646328 16 N s 430 4.195238 16 N s 310 4.145721 12 N s 145 -3.792763 5 C dzz 196 3.787108 8 C py Vector 289 Occ=0.000000D+00 E= 1.716520D+00 MO Center= -9.5D-01, -8.7D-02, -5.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.123736 8 C s 281 -9.628494 11 C s 97 8.023796 4 C s 426 -7.213596 16 N s 126 6.163861 5 C s 225 -4.819152 9 C py 98 4.619505 4 C px 252 4.259322 10 C s 196 3.977964 8 C py 43 -3.827407 2 N s Vector 290 Occ=0.000000D+00 E= 1.722769D+00 MO Center= -2.6D-01, -7.7D-01, -3.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.959928 9 C s 281 10.550493 11 C s 252 -8.496533 10 C s 225 -7.720557 9 C py 126 -7.483284 5 C s 426 -6.860371 16 N s 194 -6.276529 8 C s 196 4.900121 8 C py 195 -4.715590 8 C px 169 4.597639 7 C s Vector 291 Occ=0.000000D+00 E= 1.729077D+00 MO Center= -2.5D-01, -9.7D-01, -1.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.039336 5 C s 194 -13.243868 8 C s 223 9.906078 9 C s 97 -8.573705 4 C s 39 7.888396 2 N s 281 6.232332 11 C s 310 -5.839416 12 N s 252 -4.970504 10 C s 224 -4.799530 9 C px 253 4.757664 10 C px Vector 292 Occ=0.000000D+00 E= 1.746001D+00 MO Center= 3.5D-01, -6.4D-01, -1.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.536901 9 C s 194 -8.885007 8 C s 310 -8.448058 12 N s 253 6.842427 10 C px 126 -6.494755 5 C s 224 -6.422041 9 C px 195 -5.436971 8 C px 43 -4.755066 2 N s 225 -4.337932 9 C py 97 4.114657 4 C s Vector 293 Occ=0.000000D+00 E= 1.762194D+00 MO Center= -9.8D-01, -5.7D-02, -5.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 13.843163 10 C s 223 -10.055140 9 C s 225 7.895606 9 C py 194 7.811476 8 C s 98 -6.933466 4 C px 283 -6.878325 11 C py 397 -6.227669 15 O s 253 -6.131951 10 C px 99 5.280497 4 C py 196 -5.039060 8 C py Vector 294 Occ=0.000000D+00 E= 1.776595D+00 MO Center= -7.7D-01, -7.2D-02, -8.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 -7.345952 9 C py 254 -7.380024 10 C py 196 6.968010 8 C py 126 5.721228 5 C s 224 5.342940 9 C px 282 -5.181106 11 C px 223 5.058470 9 C s 194 -4.478140 8 C s 98 -4.291434 4 C px 197 4.029757 8 C pz Vector 295 Occ=0.000000D+00 E= 1.793040D+00 MO Center= 1.3D-01, 9.5D-01, 1.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.125455 4 C s 196 8.045914 8 C py 169 -7.592787 7 C s 281 -7.619561 11 C s 427 -6.488801 16 N px 430 -5.198562 16 N s 484 -4.774299 18 O s 225 -4.430058 9 C py 130 4.115336 5 C s 165 -4.088500 7 C s Vector 296 Occ=0.000000D+00 E= 1.805528D+00 MO Center= -5.0D-01, 1.2D-01, -3.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 22.192649 5 C s 122 -7.126661 5 C s 140 -5.093380 5 C dxx 281 -4.941310 11 C s 127 4.859333 5 C px 224 4.595776 9 C px 39 -4.223770 2 N s 196 4.054165 8 C py 145 -4.006966 5 C dzz 165 -3.773622 7 C s Vector 297 Occ=0.000000D+00 E= 1.820632D+00 MO Center= 1.3D-01, -2.6D-01, -1.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.313610 11 C s 310 -7.310630 12 N s 224 -5.643378 9 C px 253 5.615603 10 C px 195 -5.389526 8 C px 39 -4.763858 2 N s 196 -4.762708 8 C py 126 4.620362 5 C s 223 4.505318 9 C s 99 -4.258022 4 C py Vector 298 Occ=0.000000D+00 E= 1.826051D+00 MO Center= 9.9D-01, -1.6D-01, 2.6D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.978463 10 C s 126 -3.646460 5 C s 97 3.388943 4 C s 131 -3.075662 5 C px 165 -2.898615 7 C s 281 -2.781748 11 C s 254 -2.494930 10 C py 98 -2.429599 4 C px 282 -2.177754 11 C px 546 2.183618 23 H s Vector 299 Occ=0.000000D+00 E= 1.846889D+00 MO Center= -3.0D-01, 2.7D-01, -1.1D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.800887 9 C s 426 -7.920071 16 N s 195 -6.160153 8 C px 97 -5.989799 4 C s 225 -4.885529 9 C py 310 -4.558386 12 N s 196 4.316637 8 C py 428 3.751033 16 N py 253 3.508322 10 C px 397 3.468838 15 O s Vector 300 Occ=0.000000D+00 E= 1.857175D+00 MO Center= -1.1D+00, -3.5D-02, -1.1D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 15.018525 7 C s 126 -12.560560 5 C s 161 -7.448696 7 C s 223 5.765342 9 C s 182 -5.483454 7 C dyy 179 -4.840592 7 C dxx 122 4.690549 5 C s 102 4.142516 4 C px 168 4.085641 7 C pz 143 3.904847 5 C dyy Vector 301 Occ=0.000000D+00 E= 1.868503D+00 MO Center= -6.7D-01, 9.5D-02, -2.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.559853 10 C s 126 5.698131 5 C s 223 -5.597400 9 C s 225 5.041838 9 C py 97 3.772946 4 C s 281 -3.343618 11 C s 122 -3.244902 5 C s 196 -3.079786 8 C py 397 -2.947288 15 O s 140 -2.754200 5 C dxx Vector 302 Occ=0.000000D+00 E= 1.895202D+00 MO Center= 3.8D-01, -3.3D-01, 2.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.097255 5 C s 223 6.823476 9 C s 281 5.539654 11 C s 253 5.296367 10 C px 426 -4.567690 16 N s 310 -4.429986 12 N s 196 4.403324 8 C py 195 -4.230019 8 C px 311 4.025271 12 N px 428 3.835735 16 N py Vector 303 Occ=0.000000D+00 E= 1.919107D+00 MO Center= -1.1D+00, -3.8D-01, -7.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.384049 5 C s 223 9.187879 9 C s 194 -8.465177 8 C s 281 7.828742 11 C s 252 -7.134053 10 C s 253 5.592274 10 C px 165 -5.511727 7 C s 97 -5.317620 4 C s 225 -4.204165 9 C py 161 3.856156 7 C s Vector 304 Occ=0.000000D+00 E= 1.951645D+00 MO Center= -3.8D-02, -1.3D+00, -1.2D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 12.069767 10 C px 310 -10.724166 12 N s 194 -10.666573 8 C s 223 9.856531 9 C s 126 9.494788 5 C s 97 -7.920902 4 C s 39 7.523154 2 N s 99 7.391761 4 C py 225 -6.950921 9 C py 311 5.901271 12 N px Vector 305 Occ=0.000000D+00 E= 1.967775D+00 MO Center= 4.8D-01, -1.5D-01, 1.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.501574 5 C s 165 -4.511836 7 C s 310 -4.171276 12 N s 43 4.099749 2 N s 122 -4.113940 5 C s 39 -3.903017 2 N s 140 -3.903763 5 C dxx 430 3.834642 16 N s 97 -3.744044 4 C s 130 -3.384573 5 C s Vector 306 Occ=0.000000D+00 E= 1.982706D+00 MO Center= -1.8D-01, 5.1D-01, 4.2D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -10.751681 16 N s 196 9.850380 8 C py 252 -6.976470 10 C s 223 6.286287 9 C s 195 -6.155519 8 C px 428 5.903902 16 N py 427 -4.501685 16 N px 39 4.403354 2 N s 225 -4.250575 9 C py 281 3.821638 11 C s Vector 307 Occ=0.000000D+00 E= 2.001673D+00 MO Center= 1.5D+00, -5.4D-01, 5.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.511117 9 C s 426 -6.002050 16 N s 254 -5.659122 10 C py 39 -5.397883 2 N s 312 5.334613 12 N py 195 -4.721526 8 C px 310 -4.640352 12 N s 368 3.856001 14 O s 41 -3.233675 2 N py 98 -2.987030 4 C px Vector 308 Occ=0.000000D+00 E= 2.023695D+00 MO Center= 2.1D-01, -1.6D-02, 8.2D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -10.628471 16 N s 281 10.548114 11 C s 310 -9.518308 12 N s 253 6.463635 10 C px 126 -5.425094 5 C s 98 -4.431448 4 C px 196 4.247716 8 C py 430 3.838503 16 N s 128 3.755823 5 C py 225 -3.737244 9 C py Vector 309 Occ=0.000000D+00 E= 2.031191D+00 MO Center= 4.4D-01, -9.5D-01, 1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.586544 2 N s 426 -9.044580 16 N s 281 -8.876654 11 C s 223 8.697873 9 C s 254 -7.375462 10 C py 126 5.816537 5 C s 225 -5.548454 9 C py 43 -5.389975 2 N s 310 5.408209 12 N s 196 5.356271 8 C py Vector 310 Occ=0.000000D+00 E= 2.048983D+00 MO Center= -9.7D-01, -8.2D-01, -2.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.941992 2 N s 426 -8.423865 16 N s 281 8.283091 11 C s 98 -6.078494 4 C px 97 -5.321674 4 C s 99 5.207708 4 C py 196 5.157157 8 C py 282 -4.960826 11 C px 43 -4.877173 2 N s 40 4.217816 2 N px Vector 311 Occ=0.000000D+00 E= 2.057242D+00 MO Center= 1.5D-01, -4.6D-01, 8.2D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 15.359999 12 N s 39 -13.081343 2 N s 426 -10.396353 16 N s 253 -6.230155 10 C px 97 5.899032 4 C s 43 5.457220 2 N s 128 4.335722 5 C py 98 -4.310455 4 C px 169 4.189943 7 C s 311 -4.120497 12 N px Vector 312 Occ=0.000000D+00 E= 2.065271D+00 MO Center= -1.8D-01, 1.6D-01, 4.2D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.453239 9 C s 39 11.174691 2 N s 195 -10.804026 8 C px 99 6.067232 4 C py 43 -5.996562 2 N s 254 -5.507416 10 C py 194 -4.812782 8 C s 224 -4.814061 9 C px 310 -4.432737 12 N s 428 4.329048 16 N py Vector 313 Occ=0.000000D+00 E= 2.082323D+00 MO Center= -1.3D+00, 7.9D-01, -3.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 14.214314 16 N s 194 -9.461215 8 C s 281 8.822301 11 C s 128 8.470630 5 C py 98 -8.131915 4 C px 430 -5.954539 16 N s 282 -5.090140 11 C px 310 -4.620926 12 N s 253 4.099765 10 C px 100 -3.951965 4 C pz Vector 314 Occ=0.000000D+00 E= 2.091740D+00 MO Center= 2.1D-01, 1.2D-01, 1.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.445477 11 C s 254 7.819651 10 C py 310 7.539768 12 N s 98 -6.794108 4 C px 39 -5.475615 2 N s 283 5.219342 11 C py 196 -4.883732 8 C py 97 -4.844226 4 C s 99 -4.256329 4 C py 126 -4.037229 5 C s Vector 315 Occ=0.000000D+00 E= 2.109578D+00 MO Center= 7.6D-03, 1.0D+00, 2.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.175989 11 C s 98 -5.731268 4 C px 169 -5.021063 7 C s 195 -4.852487 8 C px 254 4.519069 10 C py 224 -4.417836 9 C px 196 -3.820632 8 C py 97 -3.625750 4 C s 126 -3.603876 5 C s 253 3.563851 10 C px Vector 316 Occ=0.000000D+00 E= 2.118456D+00 MO Center= -4.0D-01, 1.1D+00, 7.6D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 7.326075 5 C py 401 5.565922 15 O s 546 -5.425703 23 H s 97 5.003060 4 C s 254 -4.633585 10 C py 225 -4.467012 9 C py 196 4.325694 8 C py 194 -4.104895 8 C s 169 -3.313415 7 C s 99 3.243627 4 C py Vector 317 Occ=0.000000D+00 E= 2.144698D+00 MO Center= 3.7D-01, 8.3D-01, 3.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.418456 12 N s 196 4.363255 8 C py 252 -3.992026 10 C s 129 3.885406 5 C pz 225 -3.904687 9 C py 314 -3.542694 12 N s 39 3.257782 2 N s 130 2.961269 5 C s 430 -2.911961 16 N s 97 -2.822228 4 C s Vector 318 Occ=0.000000D+00 E= 2.150613D+00 MO Center= -4.8D-01, 5.2D-01, -9.9D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.658553 5 C s 310 10.110793 12 N s 196 8.294646 8 C py 169 7.501326 7 C s 99 -6.559699 4 C py 281 -6.024093 11 C s 223 -5.445890 9 C s 127 5.127698 5 C px 253 -5.040034 10 C px 426 -4.836553 16 N s Vector 319 Occ=0.000000D+00 E= 2.181587D+00 MO Center= 9.9D-01, -1.3D+00, 3.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.371030 10 C s 98 3.242649 4 C px 169 -3.251030 7 C s 298 2.683864 11 C dyy 126 2.564139 5 C s 194 -2.311387 8 C s 295 -2.251143 11 C dxx 112 2.238911 4 C dxy 269 2.167161 10 C dyy 267 -2.113636 10 C dxy Vector 320 Occ=0.000000D+00 E= 2.216127D+00 MO Center= 7.8D-01, 1.0D+00, 4.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.155406 11 C s 98 -3.667008 4 C px 282 -3.211394 11 C px 310 -3.067169 12 N s 97 -2.963325 4 C s 223 2.978084 9 C s 253 2.722984 10 C px 254 -2.310618 10 C py 39 -2.198660 2 N s 252 -1.853074 10 C s Vector 321 Occ=0.000000D+00 E= 2.221542D+00 MO Center= -7.4D-01, -2.1D+00, -2.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.867352 9 C s 281 -4.598966 11 C s 195 -4.082694 8 C px 426 -3.667169 16 N s 194 -3.579950 8 C s 196 3.034259 8 C py 254 -2.969708 10 C py 112 -2.492669 4 C dxy 225 -2.335424 9 C py 39 2.291559 2 N s Vector 322 Occ=0.000000D+00 E= 2.273398D+00 MO Center= 3.5D-01, -4.7D-01, 1.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.137207 11 C s 97 -5.372566 4 C s 535 5.086543 22 H s 296 5.017858 11 C dxy 39 -4.420203 2 N s 283 3.544763 11 C py 252 -3.468563 10 C s 298 -3.348549 11 C dyy 254 3.284330 10 C py 112 3.077960 4 C dxy Vector 323 Occ=0.000000D+00 E= 2.317031D+00 MO Center= -4.9D-01, 1.2D+00, 1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 16.147705 16 N s 126 -7.241420 5 C s 196 -6.775745 8 C py 401 -5.271214 15 O s 225 4.825411 9 C py 535 4.244473 22 H s 422 -3.922214 16 N s 546 3.707370 23 H s 266 3.594965 10 C dxx 296 3.519634 11 C dxy Vector 324 Occ=0.000000D+00 E= 2.331442D+00 MO Center= 6.5D-02, 2.1D-01, 2.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.089464 2 N s 310 3.248025 12 N s 238 -3.136618 9 C dxy 43 -2.615496 2 N s 169 -2.240723 7 C s 266 2.161598 10 C dxx 209 -1.978313 8 C dxy 225 1.943286 9 C py 130 1.846300 5 C s 240 -1.831172 9 C dyy Vector 325 Occ=0.000000D+00 E= 2.349485D+00 MO Center= 2.7D-01, 1.6D-01, 2.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 5.684005 16 N s 39 -4.337937 2 N s 535 -4.297241 22 H s 225 3.851147 9 C py 196 -3.711515 8 C py 298 3.184992 11 C dyy 401 -3.096048 15 O s 296 -2.982500 11 C dxy 43 -2.935916 2 N s 252 2.827102 10 C s Vector 326 Occ=0.000000D+00 E= 2.362917D+00 MO Center= 3.6D-01, 1.2D+00, 4.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.732040 2 N s 310 -2.014446 12 N s 169 1.804200 7 C s 238 -1.723732 9 C dxy 97 1.536786 4 C s 209 -1.501797 8 C dxy 328 -1.432551 12 N dyz 430 1.333660 16 N s 130 -1.146427 5 C s 281 -1.058829 11 C s Vector 327 Occ=0.000000D+00 E= 2.378400D+00 MO Center= -5.3D-01, -1.6D+00, -1.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.050985 7 C s 535 3.095901 22 H s 133 2.599461 5 C pz 43 2.578159 2 N s 130 -2.523651 5 C s 426 2.536211 16 N s 296 2.487134 11 C dxy 298 -2.306656 11 C dyy 266 2.031903 10 C dxx 112 1.918075 4 C dxy Vector 328 Occ=0.000000D+00 E= 2.423000D+00 MO Center= 1.1D+00, -8.3D-02, 4.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.689751 12 N s 281 -3.694589 11 C s 327 -3.248160 12 N dyy 324 -3.185478 12 N dxx 306 -2.819035 12 N s 314 2.698856 12 N s 253 -2.643497 10 C px 426 -2.473245 16 N s 43 -2.358522 2 N s 266 2.199019 10 C dxx Vector 329 Occ=0.000000D+00 E= 2.438010D+00 MO Center= 5.0D-01, -3.1D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.952386 2 N s 223 4.102311 9 C s 126 -2.673712 5 C s 310 -2.656182 12 N s 194 -2.637911 8 C s 99 2.376819 4 C py 53 -2.186399 2 N dxx 195 -1.866236 8 C px 430 1.760683 16 N s 254 -1.751367 10 C py Vector 330 Occ=0.000000D+00 E= 2.477502D+00 MO Center= -3.8D-01, 1.4D+00, 2.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 4.051061 17 O s 126 3.558554 5 C s 209 -3.143979 8 C dxy 223 3.042110 9 C s 238 -2.958164 9 C dxy 43 -2.551968 2 N s 440 -2.533687 16 N dxx 211 2.520679 8 C dyy 310 -2.528545 12 N s 399 -2.436307 15 O py Vector 331 Occ=0.000000D+00 E= 2.512751D+00 MO Center= 7.8D-01, 1.3D+00, 6.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 14.139044 15 O s 426 -7.313754 16 N s 225 -7.224860 9 C py 310 -5.373173 12 N s 196 5.284425 8 C py 252 -4.955684 10 C s 398 -4.949136 15 O px 240 -4.058787 9 C dyy 545 -3.821282 23 H s 430 3.427890 16 N s Vector 332 Occ=0.000000D+00 E= 2.561312D+00 MO Center= -6.4D-01, 1.2D+00, 5.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.131031 5 C s 455 -4.949700 17 O s 296 4.116190 11 C dxy 99 -3.873795 4 C py 194 -3.809416 8 C s 283 3.169147 11 C py 112 3.146436 4 C dxy 238 -3.124704 9 C dxy 484 -3.127685 18 O s 39 -3.059360 2 N s Vector 333 Occ=0.000000D+00 E= 2.598115D+00 MO Center= 5.2D-01, 1.7D-01, 3.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.853847 15 O s 225 -3.690944 9 C py 252 -2.923959 10 C s 310 -2.919444 12 N s 219 -2.883530 9 C s 368 2.897860 14 O s 545 -2.757799 23 H s 267 -2.572468 10 C dxy 398 -2.473394 15 O px 430 2.439872 16 N s Vector 334 Occ=0.000000D+00 E= 2.617692D+00 MO Center= 4.4D-01, 1.3D+00, 4.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 6.557359 9 C py 194 5.238945 8 C s 397 -5.195790 15 O s 223 -4.944554 9 C s 401 -4.672770 15 O s 195 4.150389 8 C px 455 4.100362 17 O s 430 4.061588 16 N s 399 3.912963 15 O py 252 3.706001 10 C s Vector 335 Occ=0.000000D+00 E= 2.634674D+00 MO Center= 6.7D-01, 5.2D-01, 4.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.640853 16 N s 455 6.387292 17 O s 339 -4.982876 13 O s 310 4.724438 12 N s 426 -3.803829 16 N s 428 -3.600712 16 N py 10 -3.386200 1 O s 195 3.218614 8 C px 43 -3.156770 2 N s 39 3.123419 2 N s Vector 336 Occ=0.000000D+00 E= 2.643688D+00 MO Center= -9.1D-01, -9.9D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.433376 2 N s 43 -5.985343 2 N s 68 -5.987815 3 O s 169 -5.332482 7 C s 10 -4.912243 1 O s 97 -3.515474 4 C s 69 -2.956298 3 O px 130 2.758882 5 C s 282 -2.418793 11 C px 126 2.313504 5 C s Vector 337 Occ=0.000000D+00 E= 2.657643D+00 MO Center= 7.0D-01, 4.9D-01, 5.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 5.488566 14 O s 455 4.031712 17 O s 484 -3.896735 18 O s 310 -3.806531 12 N s 314 3.516041 12 N s 428 -3.525863 16 N py 195 3.253294 8 C px 10 -3.162237 1 O s 427 -3.168453 16 N px 370 2.832405 14 O py Vector 338 Occ=0.000000D+00 E= 2.665091D+00 MO Center= 7.4D-01, 1.9D-01, 3.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.616615 13 O s 312 -5.528704 12 N py 68 -4.779087 3 O s 484 3.981891 18 O s 368 -3.951521 14 O s 128 -3.591401 5 C py 426 -3.155089 16 N s 40 -3.033858 2 N px 39 3.011860 2 N s 132 -2.838224 5 C py Vector 339 Occ=0.000000D+00 E= 2.691807D+00 MO Center= -3.0D-01, 8.4D-01, 1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.791659 9 C s 484 7.535171 18 O s 195 -7.070884 8 C px 426 -5.806651 16 N s 368 5.588294 14 O s 427 5.300842 16 N px 254 -5.240552 10 C py 312 5.230294 12 N py 169 4.927100 7 C s 455 -4.444865 17 O s Vector 340 Occ=0.000000D+00 E= 2.697519D+00 MO Center= -2.2D-01, -2.2D+00, -1.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.180232 1 O s 281 -7.945587 11 C s 68 -7.261739 3 O s 40 -7.125866 2 N px 98 6.514865 4 C px 312 4.670325 12 N py 41 4.497439 2 N py 126 4.388544 5 C s 339 -4.112775 13 O s 368 3.880491 14 O s Vector 341 Occ=0.000000D+00 E= 2.720938D+00 MO Center= -6.3D-01, 6.2D-01, -1.6D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.898428 8 C s 430 -7.375875 16 N s 126 -5.080109 5 C s 484 -4.540329 18 O s 97 4.098031 4 C s 296 4.020678 11 C dxy 459 3.896900 17 O s 546 -3.582881 23 H s 314 3.381700 12 N s 112 3.351104 4 C dxy Vector 342 Occ=0.000000D+00 E= 2.790614D+00 MO Center= -5.9D-02, 1.1D+00, 7.0D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -5.213172 9 C s 238 -5.130302 9 C dxy 281 -5.124614 11 C s 97 4.777511 4 C s 314 4.304266 12 N s 209 -4.050895 8 C dxy 257 -3.862748 10 C px 252 3.184731 10 C s 195 3.156469 8 C px 372 -3.056593 14 O s Vector 343 Occ=0.000000D+00 E= 2.805579D+00 MO Center= -5.7D-01, -2.0D+00, -1.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.881612 2 N s 281 -5.204340 11 C s 39 4.219080 2 N s 430 -3.829929 16 N s 72 -3.488368 3 O s 14 -3.045896 1 O s 98 2.791840 4 C px 283 -2.718428 11 C py 128 -2.694500 5 C py 112 2.428960 4 C dxy Vector 344 Occ=0.000000D+00 E= 2.837732D+00 MO Center= 1.8D+00, 1.3D-01, 6.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.942428 12 N s 310 5.400827 12 N s 430 -4.238855 16 N s 426 -3.903300 16 N s 223 -3.864780 9 C s 97 3.794433 4 C s 253 -3.465929 10 C px 282 3.368777 11 C px 372 -3.329379 14 O s 43 -2.954134 2 N s Vector 345 Occ=0.000000D+00 E= 2.858071D+00 MO Center= 7.0D-01, 3.9D-02, 2.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.958955 9 C s 97 -4.818296 4 C s 267 -4.234065 10 C dxy 169 -3.932229 7 C s 314 -3.575713 12 N s 194 -3.502349 8 C s 310 -3.514563 12 N s 219 -3.328048 9 C s 39 3.225840 2 N s 430 -3.150014 16 N s Vector 346 Occ=0.000000D+00 E= 2.902899D+00 MO Center= -3.6D-01, -1.5D-01, -2.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.236699 7 C s 43 5.793387 2 N s 130 -5.006675 5 C s 397 4.882386 15 O s 133 4.205627 5 C pz 102 4.153029 4 C px 39 4.129055 2 N s 281 -4.061806 11 C s 72 -3.849974 3 O s 225 -3.734093 9 C py Vector 347 Occ=0.000000D+00 E= 2.931605D+00 MO Center= -7.6D-01, 9.5D-01, -4.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.185969 5 C s 169 5.215002 7 C s 426 5.178202 16 N s 397 -4.575342 15 O s 430 3.707820 16 N s 133 3.280241 5 C pz 130 -2.976293 5 C s 223 -2.836791 9 C s 545 2.622729 23 H s 488 -2.578441 18 O s Vector 348 Occ=0.000000D+00 E= 2.951695D+00 MO Center= 4.9D-03, 8.9D-03, -2.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.038823 5 C s 169 -4.422111 7 C s 224 4.432088 9 C px 430 -4.103468 16 N s 281 -3.559267 11 C s 397 3.539316 15 O s 195 3.460985 8 C px 199 -3.265875 8 C px 130 2.823080 5 C s 133 -2.807717 5 C pz Vector 349 Occ=0.000000D+00 E= 2.981760D+00 MO Center= -3.0D-01, -2.1D-01, -7.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.112707 5 C s 281 -7.283760 11 C s 98 5.795403 4 C px 194 -5.758149 8 C s 196 4.948576 8 C py 169 -3.823066 7 C s 282 3.834668 11 C px 430 -3.337704 16 N s 130 3.058173 5 C s 197 2.943251 8 C pz Vector 350 Occ=0.000000D+00 E= 3.015937D+00 MO Center= 1.8D-01, 1.3D-01, -2.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.137587 5 C s 223 -4.295163 9 C s 98 3.378771 4 C px 43 -3.253266 2 N s 195 3.108905 8 C px 397 2.942966 15 O s 97 -2.360245 4 C s 130 2.272251 5 C s 282 2.229115 11 C px 254 2.172912 10 C py Vector 351 Occ=0.000000D+00 E= 3.028313D+00 MO Center= 1.0D-02, -2.2D-01, -4.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.239197 4 C s 281 -5.925584 11 C s 126 -5.818377 5 C s 252 4.377461 10 C s 430 3.448605 16 N s 132 -3.186152 5 C py 253 -3.123179 10 C px 310 2.747228 12 N s 426 2.493969 16 N s 223 -2.403312 9 C s Vector 352 Occ=0.000000D+00 E= 3.041854D+00 MO Center= -2.5D-01, 1.1D+00, -2.8D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.769375 9 C s 546 -4.575730 23 H s 430 3.777987 16 N s 545 2.604342 23 H s 254 -2.220487 10 C py 99 2.186356 4 C py 128 2.171050 5 C py 455 -1.909457 17 O s 310 -1.857780 12 N s 488 -1.741998 18 O s Vector 353 Occ=0.000000D+00 E= 3.050956D+00 MO Center= 3.3D-02, 6.4D-01, 6.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.097942 11 C s 546 3.811830 23 H s 132 -3.288883 5 C py 283 3.170262 11 C py 254 3.016447 10 C py 39 -2.608730 2 N s 98 -2.461878 4 C px 224 -2.336053 9 C px 432 -2.289355 16 N py 545 -2.224365 23 H s Vector 354 Occ=0.000000D+00 E= 3.073939D+00 MO Center= -4.4D-01, 1.1D-02, -1.2D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.927530 7 C s 126 -7.323069 5 C s 194 5.421632 8 C s 281 5.055805 11 C s 130 -4.333397 5 C s 98 -3.775037 4 C px 43 3.438650 2 N s 515 3.411630 20 H s 430 3.198039 16 N s 122 3.152305 5 C s Vector 355 Occ=0.000000D+00 E= 3.141511D+00 MO Center= -1.2D-01, 1.7D-01, -1.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.130660 9 C s 281 4.434126 11 C s 252 -3.520714 10 C s 14 -3.221507 1 O s 97 -2.971339 4 C s 147 2.836013 6 H s 253 2.786116 10 C px 286 2.490989 11 C px 44 2.350603 2 N px 254 -2.185916 10 C py Vector 356 Occ=0.000000D+00 E= 3.161405D+00 MO Center= -2.3D-01, -2.9D-01, -3.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.998879 4 C s 281 -3.617705 11 C s 194 3.175768 8 C s 372 3.010896 14 O s 316 2.719765 12 N py 535 -2.425497 22 H s 310 2.337844 12 N s 147 -2.323013 6 H s 253 -2.038319 10 C px 277 1.996036 11 C s Vector 357 Occ=0.000000D+00 E= 3.185294D+00 MO Center= 7.0D-02, -9.5D-02, -1.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.814500 11 C s 316 -2.193666 12 N py 254 2.075973 10 C py 126 -1.913608 5 C s 343 1.783939 13 O s 252 -1.706405 10 C s 283 1.672064 11 C py 372 -1.627144 14 O s 224 -1.535313 9 C px 515 -1.517714 20 H s Vector 358 Occ=0.000000D+00 E= 3.210987D+00 MO Center= -4.5D-01, -1.3D-01, -4.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.926993 5 C s 97 -8.407703 4 C s 194 -7.319755 8 C s 252 -6.792255 10 C s 281 6.525962 11 C s 223 4.052786 9 C s 283 4.040848 11 C py 165 3.593125 7 C s 99 -3.519625 4 C py 14 -3.494443 1 O s Vector 359 Occ=0.000000D+00 E= 3.293181D+00 MO Center= -9.4D-01, -1.2D-02, -1.0D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.374471 11 C s 430 -4.138175 16 N s 147 -3.121822 6 H s 252 -3.095769 10 C s 455 -2.851647 17 O s 223 2.711222 9 C s 165 -2.554463 7 C s 127 -2.504316 5 C px 169 -2.461540 7 C s 199 -2.459496 8 C px Vector 360 Occ=0.000000D+00 E= 3.304799D+00 MO Center= -7.1D-01, 3.9D-01, -9.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.162358 16 N s 126 5.640133 5 C s 455 3.697004 17 O s 459 -3.624894 17 O s 488 -3.143669 18 O s 200 -3.112815 8 C py 426 -2.399094 16 N s 165 -2.349401 7 C s 97 -2.327113 4 C s 196 2.338630 8 C py Vector 361 Occ=0.000000D+00 E= 3.306930D+00 MO Center= -2.8D-01, -6.5D-01, -5.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.127852 5 C s 43 6.037131 2 N s 165 -4.279410 7 C s 72 -3.904332 3 O s 10 3.129662 1 O s 397 2.755874 15 O s 314 2.580562 12 N s 14 -2.474765 1 O s 515 2.408412 20 H s 287 -2.293829 11 C py Vector 362 Occ=0.000000D+00 E= 3.340058D+00 MO Center= -5.2D-01, 7.4D-01, -5.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.055118 16 N s 455 5.945576 17 O s 343 5.870935 13 O s 459 -5.887862 17 O s 126 4.841437 5 C s 314 -3.571337 12 N s 316 -3.447102 12 N py 339 -3.317209 13 O s 14 -2.725304 1 O s 372 -2.467106 14 O s Vector 363 Occ=0.000000D+00 E= 3.343000D+00 MO Center= 4.3D-01, -8.3D-01, -8.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.097491 2 N s 314 -8.582794 12 N s 14 -6.649404 1 O s 10 6.131266 1 O s 343 5.613525 13 O s 339 -4.603280 13 O s 368 -3.687879 14 O s 372 3.455152 14 O s 72 -3.128827 3 O s 459 -3.065538 17 O s Vector 364 Occ=0.000000D+00 E= 3.373007D+00 MO Center= -2.6D-01, 2.0D-01, -2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.501693 3 O s 459 7.259724 17 O s 455 -6.548620 17 O s 343 6.194606 13 O s 68 -6.090855 3 O s 314 -5.809902 12 N s 430 -5.621238 16 N s 339 -4.892423 13 O s 43 -4.032280 2 N s 44 3.427732 2 N px Vector 365 Occ=0.000000D+00 E= 3.390233D+00 MO Center= -2.9D-01, -1.1D+00, -1.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.187344 1 O s 72 -9.065012 3 O s 44 -6.486090 2 N px 10 -6.082649 1 O s 488 -6.031143 18 O s 68 5.840445 3 O s 459 5.794805 17 O s 126 4.867943 5 C s 169 -4.778491 7 C s 45 4.155127 2 N py Vector 366 Occ=0.000000D+00 E= 3.394780D+00 MO Center= -1.1D+00, 3.4D-01, -3.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.205764 18 O s 72 -8.709575 3 O s 484 -8.257902 18 O s 68 6.780016 3 O s 430 -6.413645 16 N s 43 5.198548 2 N s 44 -5.095930 2 N px 397 -5.010556 15 O s 431 4.959969 16 N px 14 4.419824 1 O s Vector 367 Occ=0.000000D+00 E= 3.401016D+00 MO Center= 1.3D+00, 2.9D-01, 5.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 12.166959 13 O s 372 -9.749114 14 O s 316 -9.297023 12 N py 339 -8.946788 13 O s 488 8.353461 18 O s 368 6.420744 14 O s 14 6.319574 1 O s 484 -6.073380 18 O s 459 -5.847628 17 O s 10 -4.994370 1 O s Vector 368 Occ=0.000000D+00 E= 3.410022D+00 MO Center= 7.2D-01, -4.5D-01, 2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.219673 5 C s 372 9.278719 14 O s 368 -8.111594 14 O s 314 -7.230307 12 N s 484 -6.258934 18 O s 488 5.816179 18 O s 72 5.623776 3 O s 281 5.259977 11 C s 316 4.553180 12 N py 196 4.214728 8 C py Vector 369 Occ=0.000000D+00 E= 3.418731D+00 MO Center= -2.0D-01, -3.3D-01, -1.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.830818 17 O s 455 -5.790708 17 O s 430 -5.661823 16 N s 343 4.978324 13 O s 72 -4.672480 3 O s 316 -4.668651 12 N py 372 -4.585521 14 O s 488 -4.166705 18 O s 432 -4.023333 16 N py 169 -3.979139 7 C s Vector 370 Occ=0.000000D+00 E= 3.440572D+00 MO Center= 2.5D-01, 3.9D-01, 2.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 4.216328 13 O s 223 4.057126 9 C s 459 3.480198 17 O s 314 -3.447667 12 N s 397 3.375123 15 O s 339 -3.242211 13 O s 225 -3.168119 9 C py 43 3.151802 2 N s 132 -3.059461 5 C py 126 -2.998454 5 C s Vector 371 Occ=0.000000D+00 E= 3.445331D+00 MO Center= 2.5D-01, -7.5D-01, 9.8D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.206646 1 O s 281 6.186677 11 C s 372 5.835675 14 O s 10 -5.676884 1 O s 43 -5.571426 2 N s 314 -5.179168 12 N s 103 -3.736533 4 C py 368 -3.667761 14 O s 97 -3.529791 4 C s 316 3.252506 12 N py Vector 372 Occ=0.000000D+00 E= 3.470607D+00 MO Center= 2.6D-01, 3.1D-01, 8.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 10.019569 15 O s 194 -7.914506 8 C s 225 -5.379560 9 C py 281 5.388696 11 C s 252 -5.269360 10 C s 430 4.768299 16 N s 223 4.723760 9 C s 43 -4.025776 2 N s 196 3.963605 8 C py 459 -3.841196 17 O s Vector 373 Occ=0.000000D+00 E= 3.483101D+00 MO Center= 6.3D-01, -6.0D-02, 1.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.722854 5 C s 314 5.333412 12 N s 252 -4.998914 10 C s 459 -4.601932 17 O s 196 4.452150 8 C py 343 -4.466576 13 O s 194 -3.994457 8 C s 397 3.822067 15 O s 455 3.701133 17 O s 484 -3.423696 18 O s Vector 374 Occ=0.000000D+00 E= 3.504174D+00 MO Center= -2.4D-01, -4.1D-01, -3.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.041194 4 C s 281 -6.543645 11 C s 252 6.008486 10 C s 283 -4.781024 11 C py 99 4.492282 4 C py 430 -4.485827 16 N s 254 -3.498982 10 C py 43 -3.371519 2 N s 397 -3.305738 15 O s 253 -2.988325 10 C px Vector 375 Occ=0.000000D+00 E= 3.510532D+00 MO Center= -1.6D-01, 7.9D-02, -1.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.675979 16 N s 372 3.894865 14 O s 488 -3.692357 18 O s 43 -3.672802 2 N s 397 -3.500234 15 O s 223 -3.392228 9 C s 14 3.239100 1 O s 195 3.233802 8 C px 200 -3.163429 8 C py 426 2.945213 16 N s Vector 376 Occ=0.000000D+00 E= 3.539408D+00 MO Center= -1.7D-01, -2.7D-02, -3.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.383306 5 C s 165 -8.324519 7 C s 169 -8.108976 7 C s 281 -6.363438 11 C s 223 -4.175284 9 C s 130 4.054514 5 C s 133 -3.005203 5 C pz 168 -2.778286 7 C pz 430 -2.501438 16 N s 122 -2.453542 5 C s Vector 377 Occ=0.000000D+00 E= 3.563596D+00 MO Center= -4.0D-01, 1.7D-02, -3.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.338472 2 N s 281 -5.792018 11 C s 169 5.683129 7 C s 126 -5.279694 5 C s 165 4.673378 7 C s 223 3.746680 9 C s 130 -2.967548 5 C s 283 -2.925902 11 C py 314 2.812785 12 N s 102 2.639801 4 C px Vector 378 Occ=0.000000D+00 E= 3.584733D+00 MO Center= -1.8D-01, 8.9D-02, -5.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -6.609760 7 C s 126 6.341882 5 C s 165 -5.641216 7 C s 194 -4.964586 8 C s 223 4.663465 9 C s 397 3.828860 15 O s 97 -3.384456 4 C s 225 -3.273106 9 C py 253 2.928248 10 C px 168 -2.771574 7 C pz Vector 379 Occ=0.000000D+00 E= 3.607359D+00 MO Center= -2.2D-02, -3.1D-01, -1.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.070277 5 C s 252 -11.214762 10 C s 97 -7.826443 4 C s 169 -6.703715 7 C s 281 5.465472 11 C s 253 4.865050 10 C px 225 -4.805428 9 C py 283 4.762141 11 C py 430 -4.392771 16 N s 196 3.977414 8 C py Vector 380 Occ=0.000000D+00 E= 3.630503D+00 MO Center= 1.1D-01, -2.0D-01, -2.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.745789 5 C s 252 -5.618518 10 C s 169 -4.881741 7 C s 430 -3.836630 16 N s 196 3.550380 8 C py 43 -3.372284 2 N s 314 3.098715 12 N s 127 2.659842 5 C px 130 2.544185 5 C s 99 -2.400683 4 C py Vector 381 Occ=0.000000D+00 E= 3.642831D+00 MO Center= 1.9D-01, -3.4D-02, -1.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -3.629388 8 C s 128 3.325697 5 C py 97 2.570521 4 C s 430 2.521212 16 N s 126 -2.176794 5 C s 99 2.050124 4 C py 98 -1.844736 4 C px 252 1.575380 10 C s 459 -1.485457 17 O s 127 -1.463121 5 C px Vector 382 Occ=0.000000D+00 E= 3.663808D+00 MO Center= 4.8D-02, 3.2D-01, -1.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.836321 9 C s 97 -4.346825 4 C s 314 -4.304800 12 N s 127 3.866238 5 C px 195 -3.051667 8 C px 257 2.616648 10 C px 147 2.507772 6 H s 169 2.516699 7 C s 430 -2.512663 16 N s 99 -2.479974 4 C py Vector 383 Occ=0.000000D+00 E= 3.670835D+00 MO Center= -1.4D-01, 2.8D-01, -1.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.115491 11 C s 314 3.082597 12 N s 426 -2.829262 16 N s 98 -2.631840 4 C px 97 -2.522635 4 C s 430 2.451964 16 N s 397 -2.303682 15 O s 194 -2.242404 8 C s 127 2.108267 5 C px 126 2.075556 5 C s Vector 384 Occ=0.000000D+00 E= 3.677475D+00 MO Center= 1.3D-01, 4.5D-02, -1.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.293284 7 C s 97 -4.541900 4 C s 169 4.062347 7 C s 129 2.742569 5 C pz 43 2.578408 2 N s 195 2.384962 8 C px 14 -2.182366 1 O s 168 2.163651 7 C pz 194 -2.038235 8 C s 99 -1.925814 4 C py Vector 385 Occ=0.000000D+00 E= 3.697526D+00 MO Center= -4.0D-02, -2.9D-01, -2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -6.171030 10 C s 126 5.611490 5 C s 165 5.089121 7 C s 281 4.453950 11 C s 169 3.573399 7 C s 129 3.438742 5 C pz 194 -3.198834 8 C s 14 2.998747 1 O s 253 2.579935 10 C px 10 -2.404311 1 O s Vector 386 Occ=0.000000D+00 E= 3.700478D+00 MO Center= -5.2D-01, -1.8D-01, -9.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 4.134616 7 C s 252 4.044479 10 C s 169 3.906057 7 C s 314 -3.836331 12 N s 39 3.183773 2 N s 126 -3.002445 5 C s 99 2.900600 4 C py 283 -2.723868 11 C py 43 2.601379 2 N s 254 -2.535777 10 C py Vector 387 Occ=0.000000D+00 E= 3.715943D+00 MO Center= 2.0D-01, 1.3D-01, -2.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.800212 10 C s 126 3.721355 5 C s 194 -2.949225 8 C s 225 -2.389367 9 C py 253 2.285963 10 C px 397 2.003685 15 O s 515 1.808505 20 H s 98 1.718518 4 C px 147 -1.576990 6 H s 162 -1.580404 7 C px Vector 388 Occ=0.000000D+00 E= 3.723536D+00 MO Center= -5.0D-01, -1.7D-01, -8.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.372978 4 C s 165 -3.468375 7 C s 426 -2.862706 16 N s 223 -2.804424 9 C s 194 2.631631 8 C s 430 -2.502668 16 N s 282 2.432148 11 C px 515 -2.303535 20 H s 169 -2.204239 7 C s 254 2.166835 10 C py Vector 389 Occ=0.000000D+00 E= 3.735469D+00 MO Center= 1.7D-02, -1.6D-01, -2.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -3.110802 8 C s 223 -3.030793 9 C s 127 3.010125 5 C px 430 2.921890 16 N s 169 2.521267 7 C s 254 2.404698 10 C py 147 2.363062 6 H s 126 2.225530 5 C s 282 2.026837 11 C px 252 1.977925 10 C s Vector 390 Occ=0.000000D+00 E= 3.778906D+00 MO Center= -4.2D-01, -7.3D-03, -5.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.377463 10 C s 254 -3.190967 10 C py 283 -2.956125 11 C py 314 -2.235887 12 N s 282 -2.196890 11 C px 281 -2.156335 11 C s 99 1.978515 4 C py 196 1.962540 8 C py 257 1.946310 10 C px 225 -1.761815 9 C py Vector 391 Occ=0.000000D+00 E= 3.784678D+00 MO Center= -9.2D-01, -2.5D-02, -1.4D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 3.573305 5 C px 430 2.801739 16 N s 166 -2.749567 7 C px 43 2.618681 2 N s 488 -2.346911 18 O s 515 1.939997 20 H s 72 -1.747618 3 O s 484 1.743553 18 O s 147 1.688537 6 H s 148 1.682834 6 H s Vector 392 Occ=0.000000D+00 E= 3.795824D+00 MO Center= -6.4D-01, -3.0D-01, -1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 4.150224 5 C py 126 2.868532 5 C s 195 2.051507 8 C px 167 -1.963423 7 C py 196 1.905352 8 C py 180 1.893094 7 C dxy 223 -1.694969 9 C s 484 -1.650513 18 O s 43 -1.493359 2 N s 197 1.444034 8 C pz Vector 393 Occ=0.000000D+00 E= 3.816267D+00 MO Center= -3.6D-01, 2.4D-01, -3.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 5.320557 8 C px 98 -4.244239 4 C px 281 3.898378 11 C s 224 3.405586 9 C px 194 3.289190 8 C s 223 -3.184998 9 C s 282 -3.149167 11 C px 97 -2.883815 4 C s 430 -2.814367 16 N s 128 2.736507 5 C py Vector 394 Occ=0.000000D+00 E= 3.827100D+00 MO Center= -2.1D-01, -4.5D-01, -2.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.817912 9 C s 252 -5.670955 10 C s 194 -5.041733 8 C s 97 4.050070 4 C s 225 -3.475508 9 C py 196 3.335202 8 C py 128 3.164359 5 C py 397 3.072872 15 O s 253 2.800460 10 C px 141 2.364416 5 C dxy Vector 395 Occ=0.000000D+00 E= 3.831182D+00 MO Center= -4.8D-01, 1.7D-02, -6.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 5.875582 5 C py 223 -4.148706 9 C s 97 3.887077 4 C s 98 -3.851573 4 C px 126 -3.784083 5 C s 252 3.426216 10 C s 283 -3.073303 11 C py 99 3.037404 4 C py 430 3.044550 16 N s 196 2.625607 8 C py Vector 396 Occ=0.000000D+00 E= 3.862232D+00 MO Center= -4.0D-01, -3.7D-01, -4.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.591515 4 C s 126 -5.219055 5 C s 99 2.992996 4 C py 535 -2.935353 22 H s 128 2.315251 5 C py 129 -2.318476 5 C pz 525 2.177194 21 H s 147 2.055069 6 H s 225 2.003434 9 C py 277 1.912183 11 C s Vector 397 Occ=0.000000D+00 E= 3.882664D+00 MO Center= -3.4D-01, -4.2D-02, -6.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.517055 9 C s 194 -6.018779 8 C s 126 4.625389 5 C s 252 -4.094318 10 C s 281 -3.947241 11 C s 254 -3.070845 10 C py 225 -2.811780 9 C py 97 2.310159 4 C s 296 -2.286953 11 C dxy 505 -2.253127 19 H s Vector 398 Occ=0.000000D+00 E= 3.896213D+00 MO Center= -4.8D-01, -3.2D-01, -3.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.003762 5 C s 252 -6.124236 10 C s 194 -4.736079 8 C s 281 3.517557 11 C s 223 3.191713 9 C s 97 -2.957706 4 C s 225 -2.947768 9 C py 196 2.843476 8 C py 122 -2.348189 5 C s 430 -2.037154 16 N s Vector 399 Occ=0.000000D+00 E= 3.916085D+00 MO Center= -5.7D-01, 1.6D-01, -2.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.751543 7 C s 194 7.478330 8 C s 126 -6.013739 5 C s 223 -5.475613 9 C s 133 4.019405 5 C pz 97 3.963554 4 C s 130 -3.502679 5 C s 129 -2.705304 5 C pz 147 2.290631 6 H s 98 -2.198187 4 C px Vector 400 Occ=0.000000D+00 E= 3.923797D+00 MO Center= 6.2D-02, 3.7D-01, 1.5D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.395340 5 C s 97 -6.705053 4 C s 169 -6.300177 7 C s 194 -5.769458 8 C s 397 -4.066137 15 O s 130 3.357724 5 C s 133 -2.938683 5 C pz 225 2.951549 9 C py 99 -2.723191 4 C py 426 2.554971 16 N s Vector 401 Occ=0.000000D+00 E= 3.941508D+00 MO Center= -5.5D-01, 3.0D-01, -7.8D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 2.863964 7 C s 195 -2.702365 8 C px 223 2.159409 9 C s 97 2.072162 4 C s 430 2.076468 16 N s 426 -1.980128 16 N s 201 1.905807 8 C pz 103 -1.818710 4 C py 224 -1.736844 9 C px 488 -1.695073 18 O s Vector 402 Occ=0.000000D+00 E= 3.969968D+00 MO Center= 2.0D-01, 1.4D+00, 3.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.585117 10 C px 267 1.553503 10 C dxy 112 1.451637 4 C dxy 225 -1.403967 9 C py 287 -1.399429 11 C py 97 -1.330389 4 C s 122 1.269035 5 C s 296 1.273719 11 C dxy 314 -1.238649 12 N s 98 1.109809 4 C px Vector 403 Occ=0.000000D+00 E= 3.982616D+00 MO Center= 3.2D-01, 2.2D-01, 9.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.856229 5 C s 252 -8.513114 10 C s 97 -8.294313 4 C s 194 -8.008236 8 C s 223 7.161448 9 C s 225 -6.979690 9 C py 281 6.446517 11 C s 169 -5.816188 7 C s 397 4.932644 15 O s 253 4.542766 10 C px Vector 404 Occ=0.000000D+00 E= 3.991849D+00 MO Center= 5.1D-02, 5.8D-03, -1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.619459 9 C s 194 -6.732639 8 C s 126 5.781566 5 C s 97 -5.470747 4 C s 252 -5.389147 10 C s 281 3.139263 11 C s 169 -3.060336 7 C s 195 -2.624224 8 C px 283 2.577132 11 C py 133 -2.444883 5 C pz Vector 405 Occ=0.000000D+00 E= 4.001100D+00 MO Center= -4.2D-01, 4.7D-02, -4.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.531654 4 C s 126 -4.407114 5 C s 169 2.357019 7 C s 122 2.295104 5 C s 145 2.143504 5 C dzz 269 -2.146087 10 C dyy 238 -2.026348 9 C dxy 194 1.879167 8 C s 282 1.709121 11 C px 546 -1.611725 23 H s Vector 406 Occ=0.000000D+00 E= 4.014879D+00 MO Center= -1.1D+00, -2.4D-02, -2.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.528895 11 C s 132 3.326954 5 C py 195 2.500273 8 C px 426 2.262561 16 N s 39 -2.182656 2 N s 98 -2.125810 4 C px 430 -2.124487 16 N s 128 2.040451 5 C py 223 -1.816243 9 C s 43 1.719492 2 N s Vector 407 Occ=0.000000D+00 E= 4.030576D+00 MO Center= -3.2D-01, 2.7D-01, -4.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.684833 8 C s 126 -5.636386 5 C s 223 -5.635871 9 C s 252 4.639119 10 C s 128 -3.312618 5 C py 296 2.531637 11 C dxy 254 2.416766 10 C py 112 2.382462 4 C dxy 144 -2.370558 5 C dyz 269 -2.046399 10 C dyy Vector 408 Occ=0.000000D+00 E= 4.078951D+00 MO Center= -5.0D-01, -1.7D-01, -7.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.278579 7 C s 194 -3.043087 8 C s 147 -2.674808 6 H s 169 -2.627438 7 C s 269 -2.388826 10 C dyy 238 -2.345790 9 C dxy 397 2.219984 15 O s 142 -2.016959 5 C dxz 122 1.878225 5 C s 296 1.828478 11 C dxy Vector 409 Occ=0.000000D+00 E= 4.084584D+00 MO Center= -2.6D-01, -6.6D-02, -2.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.140061 11 C s 238 3.381144 9 C dxy 252 -2.987925 10 C s 112 2.932655 4 C dxy 296 2.865871 11 C dxy 196 2.609657 8 C py 97 -2.590050 4 C s 427 -2.368445 16 N px 10 -2.297078 1 O s 209 2.204009 8 C dxy Vector 410 Occ=0.000000D+00 E= 4.114332D+00 MO Center= 6.1D-01, -1.2D+00, 5.2D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.350445 7 C s 169 2.492911 7 C s 281 2.289739 11 C s 194 -2.095076 8 C s 254 2.003080 10 C py 130 -1.800279 5 C s 97 -1.648178 4 C s 267 1.480396 10 C dxy 99 -1.458759 4 C py 133 1.461563 5 C pz Vector 411 Occ=0.000000D+00 E= 4.141772D+00 MO Center= 3.6D-01, -2.7D-01, 6.1D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.120781 10 C s 238 -2.780302 9 C dxy 281 -2.315405 11 C s 169 -2.185634 7 C s 254 -2.036919 10 C py 241 -1.927494 9 C dyz 397 1.782412 15 O s 93 1.603483 4 C s 111 1.602873 4 C dxx 194 1.559815 8 C s Vector 412 Occ=0.000000D+00 E= 4.158516D+00 MO Center= -9.4D-01, -6.5D-02, -1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.325026 11 C s 97 -4.328715 4 C s 223 -3.752241 9 C s 128 2.292864 5 C py 194 2.304285 8 C s 98 -2.262163 4 C px 277 -1.956414 11 C s 535 1.945991 22 H s 144 1.907028 5 C dyz 169 -1.883353 7 C s Vector 413 Occ=0.000000D+00 E= 4.170764D+00 MO Center= -4.9D-01, -3.1D-01, -8.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.337977 11 C s 254 3.168802 10 C py 535 2.621484 22 H s 296 2.571712 11 C dxy 223 -2.156047 9 C s 169 -2.098446 7 C s 194 -2.041587 8 C s 224 -1.919771 9 C px 298 -1.710547 11 C dyy 312 -1.613901 12 N py Vector 414 Occ=0.000000D+00 E= 4.212062D+00 MO Center= -3.2D-01, 6.3D-03, -4.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.476345 5 C s 223 -6.785744 9 C s 195 4.812125 8 C px 194 4.433391 8 C s 224 4.383475 9 C px 277 -3.586595 11 C s 269 3.530064 10 C dyy 93 3.371371 4 C s 98 3.162662 4 C px 295 -3.150284 11 C dxx Vector 415 Occ=0.000000D+00 E= 4.244572D+00 MO Center= -3.4D-01, -2.6D-01, -7.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.437689 9 C s 281 4.412390 11 C s 535 4.071914 22 H s 252 -3.730082 10 C s 277 -3.542325 11 C s 298 -3.452926 11 C dyy 194 -3.092699 8 C s 219 -2.445310 9 C s 296 2.370473 11 C dxy 248 2.125817 10 C s Vector 416 Occ=0.000000D+00 E= 4.245935D+00 MO Center= -2.7D-01, 6.6D-02, -9.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.238278 11 C s 252 -6.734996 10 C s 223 6.640996 9 C s 126 -5.133788 5 C s 97 -3.540268 4 C s 277 -3.293946 11 C s 269 2.786516 10 C dyy 98 -2.668637 4 C px 282 -2.610482 11 C px 295 -2.286944 11 C dxx Vector 417 Occ=0.000000D+00 E= 4.276551D+00 MO Center= -2.6D-01, -1.3D-01, -1.1D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.600804 11 C s 426 -1.870847 16 N s 252 -1.712988 10 C s 266 1.577447 10 C dxx 223 -1.471751 9 C s 208 -1.393702 8 C dxx 126 1.347764 5 C s 128 1.331301 5 C py 167 -1.326003 7 C py 194 1.305010 8 C s Vector 418 Occ=0.000000D+00 E= 4.288206D+00 MO Center= -1.2D+00, -1.1D-01, -2.0D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.473193 5 C s 252 -3.183047 10 C s 97 -3.068853 4 C s 430 2.751487 16 N s 165 2.605827 7 C s 169 2.271495 7 C s 296 -2.011015 11 C dxy 196 1.900513 8 C py 130 -1.845691 5 C s 166 1.776141 7 C px Vector 419 Occ=0.000000D+00 E= 4.296573D+00 MO Center= -5.1D-01, 2.0D-02, -1.0D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 3.866964 22 H s 252 3.040960 10 C s 298 -3.010757 11 C dyy 209 2.839761 8 C dxy 296 2.681474 11 C dxy 169 2.654818 7 C s 127 -2.467526 5 C px 128 -2.455786 5 C py 97 2.278633 4 C s 190 2.195827 8 C s Vector 420 Occ=0.000000D+00 E= 4.307560D+00 MO Center= -3.7D-01, -3.3D-02, -1.1D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.799104 10 C s 194 -3.101682 8 C s 535 1.967255 22 H s 209 -1.814483 8 C dxy 296 1.647431 11 C dxy 248 -1.517327 10 C s 112 1.487241 4 C dxy 169 1.407220 7 C s 397 1.342596 15 O s 97 1.304083 4 C s Vector 421 Occ=0.000000D+00 E= 4.344226D+00 MO Center= -2.0D-01, -2.3D-01, -2.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -5.725402 11 C s 97 5.361548 4 C s 223 3.982907 9 C s 252 -2.554320 10 C s 194 -2.398389 8 C s 426 2.082640 16 N s 248 1.942157 10 C s 401 -1.882631 15 O s 98 1.859829 4 C px 296 -1.852984 11 C dxy Vector 422 Occ=0.000000D+00 E= 4.359551D+00 MO Center= -6.6D-01, 2.9D-02, -4.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 11.040712 10 C s 223 -8.101446 9 C s 194 7.925605 8 C s 126 -7.761314 5 C s 281 -7.705285 11 C s 97 6.723428 4 C s 99 3.624654 4 C py 225 3.585383 9 C py 196 -3.564511 8 C py 127 -3.337287 5 C px Vector 423 Occ=0.000000D+00 E= 4.382542D+00 MO Center= 3.8D-01, 1.2D+00, 2.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 4.422724 23 H s 401 -3.339050 15 O s 224 2.925768 9 C px 254 -2.801969 10 C py 459 -2.225664 17 O s 238 1.865804 9 C dxy 397 -1.871355 15 O s 252 -1.745422 10 C s 282 -1.691431 11 C px 343 -1.504197 13 O s Vector 424 Occ=0.000000D+00 E= 4.398147D+00 MO Center= -2.9D-01, 2.0D-01, 5.0D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.003962 10 C s 194 -2.649333 8 C s 128 2.345318 5 C py 266 1.494915 10 C dxx 169 1.442426 7 C s 316 1.446269 12 N py 240 -1.407738 9 C dyy 14 -1.298527 1 O s 238 -1.280932 9 C dxy 459 1.225477 17 O s Vector 425 Occ=0.000000D+00 E= 4.432600D+00 MO Center= -7.6D-01, 1.1D-01, -1.3D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.392686 5 C s 97 7.722142 4 C s 281 -3.718420 11 C s 99 3.519424 4 C py 165 -3.462232 7 C s 127 -3.266943 5 C px 169 -2.902688 7 C s 194 2.837258 8 C s 546 2.784879 23 H s 252 2.494071 10 C s Vector 426 Occ=0.000000D+00 E= 4.450441D+00 MO Center= -1.7D-01, 7.2D-01, -1.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -4.203890 11 C s 252 3.970390 10 C s 97 3.877249 4 C s 223 -3.546839 9 C s 269 2.880955 10 C dyy 129 -2.614696 5 C pz 237 -2.314889 9 C dxx 194 1.990958 8 C s 296 -1.678534 11 C dxy 295 -1.548003 11 C dxx Vector 427 Occ=0.000000D+00 E= 4.458053D+00 MO Center= -9.2D-01, 7.0D-01, -2.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.692011 8 C s 223 -6.105292 9 C s 128 -5.184650 5 C py 97 -3.652853 4 C s 196 -3.653769 8 C py 225 3.399692 9 C py 252 2.694889 10 C s 397 -2.459155 15 O s 99 -2.278853 4 C py 224 2.154134 9 C px Vector 428 Occ=0.000000D+00 E= 4.525436D+00 MO Center= -1.3D+00, 3.5D-01, -3.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.210945 5 C s 97 -6.989245 4 C s 194 -6.171268 8 C s 252 -5.297679 10 C s 196 4.987042 8 C py 129 4.427194 5 C pz 223 4.415284 9 C s 122 -3.588630 5 C s 127 3.601965 5 C px 99 -3.467172 4 C py Vector 429 Occ=0.000000D+00 E= 4.563365D+00 MO Center= -5.4D-01, -3.5D-02, -1.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.775237 8 C s 224 4.071335 9 C px 126 -3.549666 5 C s 254 -3.513461 10 C py 223 -3.385455 9 C s 98 -3.108776 4 C px 128 2.980647 5 C py 238 -2.986932 9 C dxy 283 -2.546870 11 C py 195 2.532456 8 C px Vector 430 Occ=0.000000D+00 E= 4.586163D+00 MO Center= 1.1D+00, -4.9D-01, 3.9D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.496717 5 C s 225 -3.974949 9 C py 196 3.309191 8 C py 281 -2.988585 11 C s 224 2.762134 9 C px 254 -2.754527 10 C py 316 -2.747119 12 N py 267 2.713694 10 C dxy 372 -2.206050 14 O s 343 2.162747 13 O s Vector 431 Occ=0.000000D+00 E= 4.615561D+00 MO Center= 4.9D-02, -1.2D-01, -5.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.894588 4 C s 252 -3.834772 10 C s 254 3.114096 10 C py 282 2.817839 11 C px 238 2.726565 9 C dxy 283 2.565293 11 C py 126 2.494477 5 C s 269 2.413781 10 C dyy 224 -2.337305 9 C px 98 2.310171 4 C px Vector 432 Occ=0.000000D+00 E= 4.650800D+00 MO Center= 2.5D-01, -6.2D-01, 1.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 5.088229 11 C px 254 4.897690 10 C py 223 -3.940756 9 C s 97 3.478280 4 C s 112 3.105157 4 C dxy 98 3.008714 4 C px 283 2.867035 11 C py 238 -2.712209 9 C dxy 99 -2.651998 4 C py 397 2.445294 15 O s Vector 433 Occ=0.000000D+00 E= 4.712858D+00 MO Center= -2.1D-01, -6.8D-02, -2.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.360587 5 C s 281 7.532817 11 C s 194 -5.486915 8 C s 296 -5.048160 11 C dxy 252 -4.880133 10 C s 97 -4.355528 4 C s 209 3.172482 8 C dxy 397 3.065970 15 O s 122 -3.021077 5 C s 269 3.008369 10 C dyy Vector 434 Occ=0.000000D+00 E= 4.814604D+00 MO Center= -1.0D+00, -6.0D-01, -1.1D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.849126 5 C s 194 -3.326421 8 C s 97 -3.284080 4 C s 223 2.557298 9 C s 122 -2.445665 5 C s 238 2.337016 9 C dxy 281 2.255105 11 C s 169 2.235788 7 C s 209 2.225970 8 C dxy 269 2.133861 10 C dyy Vector 435 Occ=0.000000D+00 E= 4.844453D+00 MO Center= 7.5D-01, -1.4D-01, 9.6D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.816329 5 C s 535 3.883347 22 H s 298 -2.920043 11 C dyy 266 2.861485 10 C dxx 248 2.611360 10 C s 281 -2.376151 11 C s 430 2.292977 16 N s 296 2.229794 11 C dxy 277 -2.203150 11 C s 426 -2.121154 16 N s Vector 436 Occ=0.000000D+00 E= 4.878214D+00 MO Center= -1.2D+00, 1.4D-01, -2.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.026000 16 N s 126 -2.179163 5 C s 39 -1.965384 2 N s 296 1.927408 11 C dxy 114 1.857666 4 C dyy 535 1.848705 22 H s 112 1.790718 4 C dxy 97 1.754431 4 C s 211 -1.760835 8 C dyy 190 -1.657731 8 C s Vector 437 Occ=0.000000D+00 E= 4.933782D+00 MO Center= 7.6D-01, -1.3D-01, 2.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.264173 12 N s 426 -3.407566 16 N s 39 -2.070460 2 N s 269 -1.790688 10 C dyy 112 1.774490 4 C dxy 97 1.660522 4 C s 196 1.651802 8 C py 194 1.630613 8 C s 281 -1.628678 11 C s 296 1.626695 11 C dxy Vector 438 Occ=0.000000D+00 E= 4.970086D+00 MO Center= 1.4D+00, -4.1D-02, 5.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.692654 4 C s 195 1.615993 8 C px 322 1.508704 12 N dyz 328 -1.469547 12 N dyz 223 -1.372633 9 C s 224 1.330377 9 C px 426 1.225736 16 N s 281 -1.162286 11 C s 310 1.153292 12 N s 253 -1.131855 10 C px Vector 439 Occ=0.000000D+00 E= 4.984939D+00 MO Center= 4.8D-01, -9.2D-01, 1.9D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.448534 5 C s 281 -1.762238 11 C s 254 -1.069515 10 C py 320 1.043764 12 N dxz 194 -1.004112 8 C s 49 -0.903292 2 N dxz 98 0.881738 4 C px 55 0.876916 2 N dxz 326 -0.877520 12 N dxz 252 -0.870256 10 C s Vector 440 Occ=0.000000D+00 E= 4.997958D+00 MO Center= 1.0D+00, -9.6D-01, 3.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 2.066859 7 C s 281 -1.779399 11 C s 130 -1.266102 5 C s 223 1.243960 9 C s 320 1.157044 12 N dxz 326 -1.090486 12 N dxz 254 -1.076643 10 C py 224 0.979544 9 C px 43 0.875952 2 N s 133 0.803056 5 C pz Vector 441 Occ=0.000000D+00 E= 5.013911D+00 MO Center= -4.1D-01, 1.1D+00, 9.0D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.519086 5 C s 310 1.366144 12 N s 281 -1.306883 11 C s 39 1.152044 2 N s 436 -1.116637 16 N dxz 196 1.107761 8 C py 442 1.053994 16 N dxz 98 1.037241 4 C px 194 1.033495 8 C s 426 -1.031621 16 N s Vector 442 Occ=0.000000D+00 E= 5.017019D+00 MO Center= -8.6D-01, -2.0D+00, -3.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.603867 2 N dyz 57 -1.471540 2 N dyz 97 -1.332711 4 C s 223 -1.099505 9 C s 126 1.045371 5 C s 113 -0.958264 4 C dxz 525 -0.857843 21 H s 54 0.775984 2 N dxy 100 0.719846 4 C pz 99 -0.714897 4 C py Vector 443 Occ=0.000000D+00 E= 5.037877D+00 MO Center= -1.3D+00, 1.7D+00, -1.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 438 1.483134 16 N dyz 444 -1.370472 16 N dyz 194 1.272270 8 C s 128 1.123604 5 C py 210 0.778709 8 C dxz 132 -0.773337 5 C py 441 0.762678 16 N dxy 43 -0.753687 2 N s 208 -0.710018 8 C dxx 505 0.713397 19 H s Vector 444 Occ=0.000000D+00 E= 5.127312D+00 MO Center= 3.9D-01, -8.1D-01, 1.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.694062 4 C dxy 296 2.533315 11 C dxy 281 -2.439135 11 C s 39 2.219981 2 N s 430 2.172987 16 N s 126 -2.144375 5 C s 343 1.700164 13 O s 535 1.530134 22 H s 122 1.420105 5 C s 287 1.374587 11 C py Vector 445 Occ=0.000000D+00 E= 5.135184D+00 MO Center= -5.9D-01, 1.5D+00, 3.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.815191 5 C s 281 1.772573 11 C s 296 -1.624462 11 C dxy 112 -1.597907 4 C dxy 39 -1.402659 2 N s 454 -1.189024 17 O pz 14 1.094229 1 O s 287 -1.014155 11 C py 450 0.946882 17 O pz 535 -0.934204 22 H s Vector 446 Occ=0.000000D+00 E= 5.142195D+00 MO Center= 1.2D+00, -1.0D+00, 6.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.409143 5 C s 133 1.017873 5 C pz 194 0.901631 8 C s 367 -0.843431 14 O pz 372 0.824150 14 O s 426 -0.766146 16 N s 316 0.746152 12 N py 9 0.741573 1 O pz 228 -0.743908 9 C px 363 0.691778 14 O pz Vector 447 Occ=0.000000D+00 E= 5.148612D+00 MO Center= 1.1D+00, -8.8D-01, 4.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 1.275582 17 O s 126 1.199217 5 C s 426 -1.140038 16 N s 257 1.081754 10 C px 267 -1.064044 10 C dxy 39 1.057040 2 N s 97 -1.006817 4 C s 250 1.003758 10 C py 430 -0.958244 16 N s 338 0.891507 13 O pz Vector 448 Occ=0.000000D+00 E= 5.155357D+00 MO Center= 2.0D+00, -8.9D-01, 7.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.582179 9 C s 426 -1.231291 16 N s 39 1.222398 2 N s 43 1.113955 2 N s 367 1.080270 14 O pz 250 1.011829 10 C py 267 -0.993444 10 C dxy 194 0.967083 8 C s 238 0.957930 9 C dxy 254 -0.868692 10 C py Vector 449 Occ=0.000000D+00 E= 5.160646D+00 MO Center= -9.5D-01, -5.0D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 -1.287503 2 N px 14 1.268189 1 O s 72 -1.076030 3 O s 128 -1.035915 5 C py 43 -0.993654 2 N s 103 -0.997708 4 C py 314 -0.962691 12 N s 67 -0.927089 3 O pz 431 0.927265 16 N px 39 -0.870479 2 N s Vector 450 Occ=0.000000D+00 E= 5.164896D+00 MO Center= 2.9D-01, 2.7D-01, 1.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.674158 2 N s 296 2.455168 11 C dxy 112 2.171320 4 C dxy 128 -1.691798 5 C py 314 1.621283 12 N s 97 -1.595076 4 C s 250 1.358213 10 C py 169 1.345561 7 C s 343 -1.328818 13 O s 98 1.321042 4 C px Vector 451 Occ=0.000000D+00 E= 5.174962D+00 MO Center= -2.0D+00, 2.8D-01, -7.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.009338 7 C s 223 0.921730 9 C s 483 0.925339 18 O pz 147 0.915069 6 H s 316 -0.791916 12 N py 343 0.752591 13 O s 479 -0.735441 18 O pz 127 0.731367 5 C px 123 0.668070 5 C px 67 0.658979 3 O pz Vector 452 Occ=0.000000D+00 E= 5.179451D+00 MO Center= 7.5D-01, 7.6D-01, 4.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -2.922522 16 N s 223 2.764353 9 C s 126 2.374187 5 C s 238 2.363081 9 C dxy 252 -2.215687 10 C s 195 -2.015963 8 C px 169 -1.816128 7 C s 267 -1.745602 10 C dxy 250 1.722644 10 C py 224 -1.653872 9 C px Vector 453 Occ=0.000000D+00 E= 5.188839D+00 MO Center= -7.7D-01, -1.4D-01, -3.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 -1.969617 11 C dxy 238 1.858211 9 C dxy 169 -1.806438 7 C s 130 1.689220 5 C s 223 1.642393 9 C s 209 1.498628 8 C dxy 343 1.490451 13 O s 269 1.416574 10 C dyy 165 1.408409 7 C s 316 -1.380306 12 N py Vector 454 Occ=0.000000D+00 E= 5.204120D+00 MO Center= -6.7D-01, -8.1D-01, -3.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.902194 5 C s 72 2.872571 3 O s 43 -2.344809 2 N s 44 2.320627 2 N px 122 -1.622432 5 C s 102 -1.423683 4 C px 343 1.424226 13 O s 431 1.416961 16 N px 228 1.364778 9 C px 194 -1.338092 8 C s Vector 455 Occ=0.000000D+00 E= 5.215772D+00 MO Center= -7.7D-01, 9.1D-01, -6.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.719640 16 N s 169 3.135599 7 C s 126 -2.605062 5 C s 488 -2.548532 18 O s 199 2.456443 8 C px 130 -2.134954 5 C s 343 2.097852 13 O s 287 -1.939933 11 C py 316 -1.893662 12 N py 257 1.870471 10 C px Vector 456 Occ=0.000000D+00 E= 5.227937D+00 MO Center= -4.4D-01, -9.4D-01, -1.1D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.477610 2 N s 169 3.289253 7 C s 102 2.262652 4 C px 130 -1.926869 5 C s 39 -1.782749 2 N s 343 1.747822 13 O s 133 1.619105 5 C pz 316 -1.598155 12 N py 72 -1.573519 3 O s 535 1.575978 22 H s Vector 457 Occ=0.000000D+00 E= 5.233243D+00 MO Center= 3.5D-03, -5.5D-01, -2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.540190 3 O s 44 3.286860 2 N px 14 -3.117830 1 O s 132 -3.113598 5 C py 343 -2.904470 13 O s 286 2.534251 11 C px 488 -2.510910 18 O s 316 2.438396 12 N py 45 -2.112455 2 N py 102 -1.927495 4 C px Vector 458 Occ=0.000000D+00 E= 5.259036D+00 MO Center= 1.3D+00, -4.1D-01, 6.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -4.039491 14 O s 430 -3.873427 16 N s 14 3.685758 1 O s 316 -3.347057 12 N py 314 3.256147 12 N s 43 -2.950611 2 N s 459 2.916691 17 O s 286 -2.732161 11 C px 44 -2.433003 2 N px 200 2.231776 8 C py Vector 459 Occ=0.000000D+00 E= 5.272039D+00 MO Center= 3.1D-01, 1.0D+00, 1.9D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.389104 8 C s 430 -2.963466 16 N s 314 -2.925974 12 N s 459 2.781126 17 O s 126 -2.479277 5 C s 372 2.312120 14 O s 224 2.253932 9 C px 43 2.106527 2 N s 195 1.714141 8 C px 14 -1.608032 1 O s Vector 460 Occ=0.000000D+00 E= 5.280851D+00 MO Center= -1.7D+00, 1.5D+00, -6.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 4.608420 18 O s 430 -3.574445 16 N s 431 3.541810 16 N px 132 2.472017 5 C py 459 -2.134857 17 O s 43 1.932244 2 N s 199 -1.915411 8 C px 228 1.862895 9 C px 72 -1.835083 3 O s 433 1.628516 16 N pz Vector 461 Occ=0.000000D+00 E= 5.293377D+00 MO Center= -1.3D+00, -1.3D+00, -8.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.360680 2 N s 72 -3.749989 3 O s 126 3.394656 5 C s 44 -2.438784 2 N px 223 -2.403976 9 C s 102 2.232932 4 C px 296 1.867498 11 C dxy 114 1.726536 4 C dyy 535 1.698296 22 H s 426 1.657060 16 N s Vector 462 Occ=0.000000D+00 E= 5.376023D+00 MO Center= 4.1D-01, -6.9D-01, 1.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.090530 5 C s 310 -5.900740 12 N s 39 -5.491247 2 N s 281 4.053337 11 C s 426 -3.632749 16 N s 223 3.537322 9 C s 122 -3.172991 5 C s 269 2.836386 10 C dyy 277 -2.646848 11 C s 248 2.262163 10 C s Vector 463 Occ=0.000000D+00 E= 5.517774D+00 MO Center= -7.4D-01, -4.6D-01, -1.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.655706 2 N s 426 -8.174053 16 N s 223 5.724753 9 C s 225 -3.895724 9 C py 196 3.845700 8 C py 310 -3.811903 12 N s 99 3.638177 4 C py 254 -2.788162 10 C py 43 -2.417156 2 N s 253 2.394984 10 C px Vector 464 Occ=0.000000D+00 E= 5.534912D+00 MO Center= 5.3D-01, 5.5D-01, 3.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 8.736797 12 N s 426 -8.055073 16 N s 253 -4.456362 10 C px 281 -3.778031 11 C s 194 3.651996 8 C s 39 -3.374846 2 N s 224 2.602285 9 C px 97 2.432150 4 C s 196 2.440110 8 C py 248 -2.405727 10 C s Vector 465 Occ=0.000000D+00 E= 5.586602D+00 MO Center= 4.5D-01, -3.4D-01, 2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.082491 7 C s 252 2.578433 10 C s 253 -2.443718 10 C px 126 -2.330434 5 C s 281 -2.114097 11 C s 97 2.027785 4 C s 54 1.926059 2 N dxy 225 1.916869 9 C py 196 -1.890812 8 C py 194 1.867345 8 C s Vector 466 Occ=0.000000D+00 E= 5.596787D+00 MO Center= 3.8D-01, -5.5D-02, 2.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 2.456624 12 N dxy 267 2.440755 10 C dxy 223 -2.051812 9 C s 112 -1.708759 4 C dxy 310 1.642927 12 N s 253 -1.475100 10 C px 128 1.451930 5 C py 54 -1.234720 2 N dxy 252 1.195843 10 C s 440 1.111639 16 N dxx Vector 467 Occ=0.000000D+00 E= 5.651739D+00 MO Center= -1.4D+00, 9.5D-01, -1.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 2.824517 16 N dxy 430 -2.541956 16 N s 196 2.449877 8 C py 281 -2.389658 11 C s 428 2.338196 16 N py 195 -2.271728 8 C px 54 1.984621 2 N dxy 209 -1.988628 8 C dxy 223 1.846569 9 C s 99 1.757988 4 C py Vector 468 Occ=0.000000D+00 E= 5.665879D+00 MO Center= 9.0D-01, -1.3D+00, 3.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.604408 10 C px 223 2.535859 9 C s 112 -2.045250 4 C dxy 311 2.034105 12 N px 252 -1.805849 10 C s 41 1.642204 2 N py 54 1.638128 2 N dxy 99 1.614606 4 C py 249 1.435391 10 C px 324 -1.422992 12 N dxx Vector 469 Occ=0.000000D+00 E= 5.779792D+00 MO Center= -1.4D-01, 1.3D+00, 2.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.460099 5 C s 267 3.724258 10 C dxy 209 3.197726 8 C dxy 325 2.898274 12 N dxy 225 -2.878067 9 C py 97 -2.793411 4 C s 238 2.768946 9 C dxy 122 -2.515637 5 C s 196 2.326894 8 C py 212 2.225310 8 C dyz Vector 470 Occ=0.000000D+00 E= 5.799551D+00 MO Center= 8.2D-02, -1.5D+00, 4.8D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.675353 5 C s 112 -4.445303 4 C dxy 267 -3.737278 10 C dxy 296 -3.704901 11 C dxy 325 -2.893057 12 N dxy 194 -2.717133 8 C s 122 -2.498573 5 C s 277 2.353351 11 C s 115 -2.078561 4 C dyz 281 -2.086551 11 C s Vector 471 Occ=0.000000D+00 E= 5.989100D+00 MO Center= 8.4D-01, 2.2D+00, 7.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 4.173772 9 C py 252 4.131223 10 C s 196 -3.520796 8 C py 426 2.585455 16 N s 223 -2.409494 9 C s 401 -2.315935 15 O s 126 -2.300319 5 C s 253 -2.116376 10 C px 546 2.099179 23 H s 254 1.976548 10 C py Vector 472 Occ=0.000000D+00 E= 6.239129D+00 MO Center= -1.6D-01, 2.2D+00, 4.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.424833 8 C s 223 -1.920244 9 C s 252 1.874647 10 C s 224 1.851102 9 C px 238 -1.813392 9 C dxy 426 1.654580 16 N s 195 1.518740 8 C px 196 -1.413411 8 C py 221 -1.384422 9 C py 395 -1.369102 15 O py Vector 473 Occ=0.000000D+00 E= 6.339425D+00 MO Center= -3.2D-01, 1.9D+00, 3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 2.818639 8 C dxy 238 2.309854 9 C dxy 252 -2.227096 10 C s 430 -1.898268 16 N s 281 1.599241 11 C s 441 -1.581649 16 N dxy 210 1.534550 8 C dxz 223 1.522709 9 C s 424 -1.415248 16 N py 237 -1.369179 9 C dxx Vector 474 Occ=0.000000D+00 E= 6.375797D+00 MO Center= -1.8D-01, -1.6D+00, -2.6D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 2.210989 9 C dxy 269 2.177641 10 C dyy 112 -2.106484 4 C dxy 223 2.051174 9 C s 39 2.012360 2 N s 194 -2.012321 8 C s 126 1.906761 5 C s 277 -1.731451 11 C s 122 -1.649142 5 C s 209 1.563774 8 C dxy Vector 475 Occ=0.000000D+00 E= 6.396496D+00 MO Center= 1.8D+00, -9.5D-01, 6.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 269 2.252771 10 C dyy 327 -1.961675 12 N dyy 126 1.942154 5 C s 97 -1.525981 4 C s 310 1.419191 12 N s 307 -1.386576 12 N px 314 -1.387816 12 N s 43 1.321187 2 N s 238 1.267264 9 C dxy 366 1.258425 14 O py Vector 476 Occ=0.000000D+00 E= 6.479476D+00 MO Center= -1.8D+00, 1.9D+00, -1.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.857525 16 N px 481 1.745627 18 O px 488 1.434171 18 O s 440 -1.375741 16 N dxx 498 1.337239 18 O dxx 459 -1.150354 17 O s 223 1.022163 9 C s 500 0.965812 18 O dxz 196 -0.960703 8 C py 477 -0.927762 18 O px Vector 477 Occ=0.000000D+00 E= 6.508843D+00 MO Center= -6.7D-02, -1.6D+00, 1.1D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.502864 2 N px 98 -1.424622 4 C px 308 1.231751 12 N py 325 1.163074 12 N dxy 126 -1.142201 5 C s 14 -1.105353 1 O s 40 1.093137 2 N px 254 -1.071715 10 C py 282 -1.050777 11 C px 8 -1.034089 1 O py Vector 478 Occ=0.000000D+00 E= 6.523767D+00 MO Center= 1.8D+00, -1.0D+00, 5.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 1.976941 12 N py 325 1.932405 12 N dxy 254 -1.770739 10 C py 281 -1.750313 11 C s 126 1.403082 5 C s 312 1.245692 12 N py 337 1.222589 13 O py 267 1.151177 10 C dxy 343 -1.146863 13 O s 98 1.127718 4 C px Vector 479 Occ=0.000000D+00 E= 6.858633D+00 MO Center= -7.1D-01, -3.5D+00, -1.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.183258 1 O dxz 22 0.830413 1 O dyz 223 0.631854 9 C s 26 -0.577396 1 O dxz 18 -0.550501 1 O dxx 80 -0.513419 3 O dyz 126 0.498057 5 C s 23 0.494252 1 O dzz 169 -0.447181 7 C s 97 -0.436855 4 C s Vector 480 Occ=0.000000D+00 E= 6.864445D+00 MO Center= 3.2D+00, -7.8D-01, 1.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 1.159499 14 O dxz 380 0.933679 14 O dyz 310 0.780690 12 N s 351 0.703317 13 O dyz 314 0.634042 12 N s 384 -0.573902 14 O dxz 97 0.497702 4 C s 349 -0.467841 13 O dxz 386 -0.451866 14 O dyz 376 -0.448201 14 O dxx Vector 481 Occ=0.000000D+00 E= 6.873502D+00 MO Center= -5.9D-01, 2.9D+00, 4.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.189743 17 O dxz 169 -0.699572 7 C s 407 0.689941 15 O dxz 126 0.636355 5 C s 471 -0.594453 17 O dxz 467 -0.582808 17 O dyz 409 -0.512538 15 O dyz 281 0.485784 11 C s 463 -0.447836 17 O dxx 133 -0.392475 5 C pz Vector 482 Occ=0.000000D+00 E= 6.893594D+00 MO Center= -6.9D-01, -1.4D+00, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.252156 3 O dyz 194 -0.805637 8 C s 349 -0.680833 13 O dxz 128 0.671954 5 C py 86 -0.645165 3 O dyz 22 0.511574 1 O dyz 546 0.509308 23 H s 254 -0.487266 10 C py 77 -0.482557 3 O dxy 223 0.460029 9 C s Vector 483 Occ=0.000000D+00 E= 6.896898D+00 MO Center= 1.8D+00, -3.9D-01, 5.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.795580 11 C s 349 1.150755 13 O dxz 80 0.848192 3 O dyz 169 0.823060 7 C s 546 -0.788989 23 H s 253 0.671233 10 C px 351 -0.653879 13 O dyz 252 -0.639291 10 C s 378 0.632811 14 O dxz 401 0.620899 15 O s Vector 484 Occ=0.000000D+00 E= 6.902498D+00 MO Center= -2.2D+00, 1.7D+00, -3.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.320531 7 C s 496 -1.224125 18 O dyz 223 1.076247 9 C s 252 -0.942059 10 C s 97 -0.773926 4 C s 130 -0.762699 5 C s 148 0.702831 6 H s 131 0.678418 5 C px 502 0.631820 18 O dyz 281 0.621470 11 C s Vector 485 Occ=0.000000D+00 E= 6.963769D+00 MO Center= 2.0D+00, -6.8D-01, 6.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -2.126863 12 N s 126 2.089290 5 C s 43 -1.602089 2 N s 252 1.477116 10 C s 257 0.978695 10 C px 535 0.908396 22 H s 169 -0.867779 7 C s 296 0.837094 11 C dxy 165 -0.784611 7 C s 194 0.716151 8 C s Vector 486 Occ=0.000000D+00 E= 6.971605D+00 MO Center= 6.4D-01, -2.3D+00, 2.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.267380 11 C s 43 2.228803 2 N s 253 1.657691 10 C px 194 -1.227771 8 C s 314 -1.199298 12 N s 97 -1.175222 4 C s 252 -1.077533 10 C s 310 -1.029100 12 N s 254 1.015554 10 C py 283 0.907816 11 C py Vector 487 Occ=0.000000D+00 E= 7.000631D+00 MO Center= 2.2D+00, -7.4D-01, 8.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.776901 11 C s 223 -2.321925 9 C s 97 -1.536429 4 C s 128 1.539990 5 C py 254 1.488907 10 C py 312 -1.493892 12 N py 43 1.277454 2 N s 98 -1.223227 4 C px 339 1.055509 13 O s 195 1.037472 8 C px Vector 488 Occ=0.000000D+00 E= 7.024584D+00 MO Center= -2.0D+00, 1.8D+00, -2.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -2.381173 9 C s 165 2.339029 7 C s 430 2.195539 16 N s 169 1.767157 7 C s 195 1.727363 8 C px 98 1.474948 4 C px 99 -1.330225 4 C py 129 1.320688 5 C pz 199 1.178284 8 C px 426 1.120875 16 N s Vector 489 Occ=0.000000D+00 E= 7.037036D+00 MO Center= -1.1D+00, -1.4D+00, -3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.976935 11 C s 98 -1.991652 4 C px 254 1.789568 10 C py 165 -1.704300 7 C s 196 -1.707164 8 C py 169 -1.482792 7 C s 194 1.428396 8 C s 129 -1.292930 5 C pz 41 -1.122683 2 N py 128 -1.119796 5 C py Vector 490 Occ=0.000000D+00 E= 7.042438D+00 MO Center= -1.7D+00, 1.8D+00, -1.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 2.389713 5 C py 223 2.043383 9 C s 169 -1.559324 7 C s 99 1.500374 4 C py 194 -1.491239 8 C s 196 1.433839 8 C py 430 -1.408393 16 N s 225 -1.393306 9 C py 254 -1.271427 10 C py 496 1.061877 18 O dyz Vector 491 Occ=0.000000D+00 E= 7.052484D+00 MO Center= -1.1D+00, -2.7D+00, -4.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.629472 5 C py 196 1.191495 8 C py 281 -1.167978 11 C s 22 -0.970552 1 O dyz 254 -0.966211 10 C py 194 -0.898256 8 C s 97 0.889916 4 C s 225 -0.766591 9 C py 169 0.715907 7 C s 81 0.665003 3 O dzz Vector 492 Occ=0.000000D+00 E= 7.055870D+00 MO Center= 2.7D+00, -6.4D-01, 9.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 380 1.012192 14 O dyz 349 0.817292 13 O dxz 351 0.793828 13 O dyz 386 -0.732611 14 O dyz 328 -0.711695 12 N dyz 378 -0.710398 14 O dxz 357 -0.577244 13 O dyz 355 -0.567932 13 O dxz 281 0.562068 11 C s 546 -0.514099 23 H s Vector 493 Occ=0.000000D+00 E= 7.074739D+00 MO Center= -1.3D+00, 2.4D+00, 1.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 -0.911177 18 O dxz 467 0.903380 17 O dyz 169 0.691269 7 C s 409 -0.611894 15 O dyz 500 0.598192 18 O dxz 473 -0.594491 17 O dyz 165 0.523538 7 C s 197 0.498748 8 C pz 429 -0.499106 16 N pz 497 -0.458417 18 O dzz Vector 494 Occ=0.000000D+00 E= 7.086475D+00 MO Center= -8.8D-01, -2.5D+00, -2.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -1.000691 7 C s 78 0.969251 3 O dxz 22 0.831566 1 O dyz 281 0.774989 11 C s 223 -0.767937 9 C s 84 -0.650291 3 O dxz 20 -0.644964 1 O dxz 165 -0.639525 7 C s 133 -0.599177 5 C pz 28 -0.556988 1 O dyz Vector 495 Occ=0.000000D+00 E= 7.100294D+00 MO Center= 9.7D-01, 1.9D+00, 7.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.163394 11 C s 409 -1.117932 15 O dyz 254 1.081598 10 C py 126 -0.992854 5 C s 169 -0.974710 7 C s 415 0.801911 15 O dyz 223 -0.785931 9 C s 43 -0.774656 2 N s 406 0.733089 15 O dxy 283 0.708070 11 C py Vector 496 Occ=0.000000D+00 E= 7.100590D+00 MO Center= 2.6D+00, -1.6D-01, 8.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 2.055496 10 C py 223 -1.648344 9 C s 281 1.630327 11 C s 351 1.148376 13 O dyz 380 -1.092356 14 O dyz 225 0.907033 9 C py 224 -0.900657 9 C px 357 -0.784402 13 O dyz 386 0.755334 14 O dyz 283 0.718178 11 C py Vector 497 Occ=0.000000D+00 E= 7.111419D+00 MO Center= -2.4D-01, 2.4D+00, 4.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 1.007145 15 O dxz 465 -0.743500 17 O dxz 413 -0.693324 15 O dxz 409 -0.667782 15 O dyz 494 0.661486 18 O dxz 223 0.546948 9 C s 500 -0.508154 18 O dxz 471 0.472579 17 O dxz 415 0.453231 15 O dyz 442 -0.420539 16 N dxz Vector 498 Occ=0.000000D+00 E= 7.178838D+00 MO Center= 1.4D+00, -1.3D+00, 4.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.039059 5 C py 312 0.850717 12 N py 77 -0.787474 3 O dxy 254 -0.774149 10 C py 195 0.664658 8 C px 224 0.636252 9 C px 165 0.622246 7 C s 252 0.598953 10 C s 350 -0.585716 13 O dyy 98 -0.579683 4 C px Vector 499 Occ=0.000000D+00 E= 7.188816D+00 MO Center= 4.6D-01, -1.8D+00, 1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.845209 11 C s 97 -1.596292 4 C s 283 1.165774 11 C py 126 1.132833 5 C s 252 -1.025492 10 C s 196 -1.003843 8 C py 77 0.995145 3 O dxy 99 -0.999566 4 C py 296 -0.932195 11 C dxy 128 -0.908655 5 C py Vector 500 Occ=0.000000D+00 E= 7.204334D+00 MO Center= -1.6D+00, 2.5D+00, 6.8D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.755870 8 C s 493 1.295615 18 O dxy 128 -1.172113 5 C py 464 -1.096604 17 O dxy 281 -0.988804 11 C s 499 -0.962291 18 O dxy 470 0.846479 17 O dxy 224 0.826371 9 C px 455 -0.777701 17 O s 98 0.716757 4 C px Vector 501 Occ=0.000000D+00 E= 7.267468D+00 MO Center= -8.2D-01, 2.7D+00, 3.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.321303 16 N s 455 -2.015590 17 O s 238 1.159562 9 C dxy 195 1.145920 8 C px 223 -0.928927 9 C s 126 0.906072 5 C s 43 0.840802 2 N s 314 0.820808 12 N s 209 0.806245 8 C dxy 474 0.807151 17 O dzz Vector 502 Occ=0.000000D+00 E= 7.315711D+00 MO Center= 7.4D-01, -7.7D-01, 3.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.356124 2 N s 310 1.878843 12 N s 169 1.610696 7 C s 43 1.594589 2 N s 99 1.519449 4 C py 311 -1.512023 12 N px 41 1.500807 2 N py 281 -1.395135 11 C s 430 1.392684 16 N s 253 -1.264657 10 C px Vector 503 Occ=0.000000D+00 E= 7.351347D+00 MO Center= 2.7D-01, -1.6D+00, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.468862 2 N s 310 -3.449442 12 N s 223 2.959211 9 C s 97 -2.913194 4 C s 99 2.860978 4 C py 253 2.364976 10 C px 41 1.983922 2 N py 43 1.927099 2 N s 282 -1.771827 11 C px 252 1.759778 10 C s Vector 504 Occ=0.000000D+00 E= 7.356912D+00 MO Center= -2.4D-01, 2.0D+00, 3.7D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -3.522816 16 N s 310 3.452800 12 N s 426 -3.459296 16 N s 194 3.059060 8 C s 281 -2.656747 11 C s 253 -2.578253 10 C px 397 -2.271035 15 O s 428 2.130150 16 N py 195 -1.763929 8 C px 196 1.720591 8 C py Vector 505 Occ=0.000000D+00 E= 7.485892D+00 MO Center= 5.3D-01, 1.9D+00, 6.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.071398 15 O s 426 -4.758826 16 N s 225 -4.672511 9 C py 252 -4.462949 10 C s 196 3.587203 8 C py 398 -2.471732 15 O px 219 -2.418518 9 C s 223 2.336976 9 C s 240 -2.295701 9 C dyy 126 2.259042 5 C s Vector 506 Occ=0.000000D+00 E= 7.513504D+00 MO Center= 5.3D-01, 1.5D+00, 5.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 4.963349 15 O s 223 3.952783 9 C s 225 -3.896972 9 C py 126 3.634418 5 C s 281 3.334574 11 C s 253 3.163038 10 C px 194 -2.953936 8 C s 252 -2.850127 10 C s 196 2.772913 8 C py 219 -2.151354 9 C s Vector 507 Occ=0.000000D+00 E= 7.521592D+00 MO Center= -8.1D-01, -2.0D+00, -2.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.347619 2 N s 68 3.074352 3 O s 10 2.266111 1 O s 281 -2.207341 11 C s 368 1.960258 14 O s 484 -1.557066 18 O s 312 1.516805 12 N py 69 1.504093 3 O px 41 1.469342 2 N py 35 -1.370911 2 N s Vector 508 Occ=0.000000D+00 E= 7.528880D+00 MO Center= 1.4D+00, -4.1D-01, 6.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 3.382642 14 O s 314 2.303982 12 N s 484 -1.852242 18 O s 430 -1.706050 16 N s 10 -1.676231 1 O s 370 1.608657 14 O py 311 -1.553359 12 N px 253 -1.483514 10 C px 43 -1.454509 2 N s 281 -1.403691 11 C s Vector 509 Occ=0.000000D+00 E= 7.548089D+00 MO Center= 1.1D+00, 4.1D-01, 6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 3.641170 13 O s 312 -3.315972 12 N py 254 3.249337 10 C py 455 -3.005417 17 O s 10 2.772102 1 O s 368 -2.727383 14 O s 225 2.079779 9 C py 196 -1.922758 8 C py 223 -1.736469 9 C s 98 1.557632 4 C px Vector 510 Occ=0.000000D+00 E= 7.572827D+00 MO Center= 1.1D-01, -8.2D-01, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.131770 9 C s 281 -4.789990 11 C s 68 -3.829914 3 O s 312 3.376595 12 N py 10 3.332431 1 O s 98 3.304602 4 C px 339 -3.307724 13 O s 40 -3.041201 2 N px 254 -2.806702 10 C py 368 2.778485 14 O s Vector 511 Occ=0.000000D+00 E= 7.582856D+00 MO Center= -1.4D+00, 5.2D-01, -9.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.291110 5 C s 223 -4.773229 9 C s 484 -4.254662 18 O s 455 4.193533 17 O s 195 3.877689 8 C px 427 -3.704304 16 N px 98 3.680747 4 C px 281 -3.538555 11 C s 10 3.480485 1 O s 68 -3.091019 3 O s Vector 512 Occ=0.000000D+00 E= 7.666581D+00 MO Center= -2.4D-02, 2.6D+00, 5.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -2.904555 16 N s 484 -2.840210 18 O s 194 2.796401 8 C s 427 -2.295085 16 N px 126 2.121527 5 C s 196 1.853258 8 C py 238 1.855768 9 C dxy 223 -1.773589 9 C s 455 1.707178 17 O s 209 1.547480 8 C dxy Vector 513 Occ=0.000000D+00 E= 7.693574D+00 MO Center= 9.9D-01, 2.3D+00, 8.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.247127 9 C px 195 2.697071 8 C px 399 2.409857 15 O py 412 -2.371893 15 O dxy 401 -2.349712 15 O s 545 -2.239305 23 H s 194 1.953199 8 C s 551 -1.809773 23 H px 406 1.783638 15 O dxy 254 -1.753516 10 C py Vector 514 Occ=0.000000D+00 E= 8.770133D+00 MO Center= 6.9D-01, -4.7D-01, 2.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.432318 11 C s 252 3.622607 10 C s 248 3.458836 10 C s 97 3.430349 4 C s 219 2.938877 9 C s 314 -2.706070 12 N s 281 2.366219 11 C s 93 2.291561 4 C s 223 2.236770 9 C s 169 2.109802 7 C s Vector 515 Occ=0.000000D+00 E= 8.810346D+00 MO Center= 1.7D-01, 2.8D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.210643 9 C s 194 4.049227 8 C s 223 3.410630 9 C s 97 -3.080723 4 C s 190 2.929224 8 C s 277 -2.759835 11 C s 93 -2.600114 4 C s 430 -2.321170 16 N s 43 2.257873 2 N s 236 -2.099299 9 C dzz Vector 516 Occ=0.000000D+00 E= 8.939400D+00 MO Center= -2.0D-01, 1.3D-02, -5.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.503454 10 C s 165 5.238175 7 C s 194 -3.709869 8 C s 248 3.153783 10 C s 97 -3.132251 4 C s 190 -3.134932 8 C s 169 2.903102 7 C s 126 -2.839218 5 C s 161 2.803612 7 C s 430 2.693567 16 N s Vector 517 Occ=0.000000D+00 E= 8.972325D+00 MO Center= -7.1D-01, -7.5D-02, -1.3D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.845756 7 C s 126 -5.753146 5 C s 169 5.572972 7 C s 161 3.924650 7 C s 252 -3.689067 10 C s 130 -2.459846 5 C s 97 2.362099 4 C s 173 -2.317793 7 C dxx 182 -2.327529 7 C dyy 176 -2.315392 7 C dyy Vector 518 Occ=0.000000D+00 E= 9.012483D+00 MO Center= -1.2D+00, -6.8D-02, -1.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.642452 5 C s 122 4.226613 5 C s 169 4.220980 7 C s 161 3.438023 7 C s 140 -2.995562 5 C dxx 143 -2.943770 5 C dyy 145 -2.856283 5 C dzz 139 -2.748781 5 C dzz 134 -2.702968 5 C dxx 137 -2.692469 5 C dyy Vector 519 Occ=0.000000D+00 E= 9.038270D+00 MO Center= -4.1D-02, 2.1D-01, 7.7D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.440085 8 C s 223 -7.040387 9 C s 97 -4.504616 4 C s 281 3.585430 11 C s 190 2.934772 8 C s 252 2.673718 10 C s 93 -2.637427 4 C s 219 -2.626679 9 C s 126 -2.334966 5 C s 277 2.172348 11 C s Vector 520 Occ=0.000000D+00 E= 9.137630D+00 MO Center= 3.5D-01, -5.9D-01, 1.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.944497 11 C s 97 7.366431 4 C s 252 6.901080 10 C s 223 -5.406863 9 C s 126 -4.999997 5 C s 194 4.569156 8 C s 277 -3.096021 11 C s 93 2.430927 4 C s 248 2.257392 10 C s 300 1.859291 11 C dzz Vector 521 Occ=0.000000D+00 E= 1.283875D+01 MO Center= 6.8D-01, -1.2D+00, 2.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.270882 2 N s 310 -5.273023 12 N s 35 4.688992 2 N s 306 -4.636452 12 N s 52 -2.251670 2 N dzz 47 -2.239776 2 N dxx 50 -2.249424 2 N dyy 318 2.230825 12 N dxx 323 2.233319 12 N dzz 321 2.210058 12 N dyy Vector 522 Occ=0.000000D+00 E= 1.285181D+01 MO Center= 7.4D-01, -5.6D-01, 3.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.495477 12 N s 306 4.732461 12 N s 39 4.451753 2 N s 35 3.851850 2 N s 426 -3.190450 16 N s 422 -2.747853 16 N s 318 -2.291179 12 N dxx 323 -2.294194 12 N dzz 321 -2.273405 12 N dyy 327 -1.946978 12 N dyy Vector 523 Occ=0.000000D+00 E= 1.287988D+01 MO Center= -1.3D+00, 1.2D+00, -9.0D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.438447 16 N s 422 5.819365 16 N s 39 3.715030 2 N s 434 -2.861845 16 N dxx 437 -2.869799 16 N dyy 439 -2.873492 16 N dzz 35 2.821331 2 N s 440 -2.496078 16 N dxx 445 -2.506343 16 N dzz 443 -2.463660 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.792802D+01 MO Center= 8.6D-01, -8.5D-01, 3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -5.032147 12 N s 43 4.930088 2 N s 364 -3.462930 14 O s 64 3.387579 3 O s 339 -3.366102 13 O s 335 -3.345904 13 O s 6 3.309353 1 O s 10 3.279132 1 O s 368 -3.274347 14 O s 68 3.241485 3 O s Vector 525 Occ=0.000000D+00 E= 1.795307D+01 MO Center= -6.5D-01, 2.2D+00, 3.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.266057 16 N s 451 4.994304 17 O s 455 4.924831 17 O s 459 -4.304186 17 O s 480 3.970893 18 O s 484 3.816947 18 O s 314 -3.592802 12 N s 488 -3.540687 18 O s 223 -2.664967 9 C s 397 -2.623055 15 O s Vector 526 Occ=0.000000D+00 E= 1.796453D+01 MO Center= 5.7D-01, -1.8D+00, 1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.003430 2 N s 314 5.695192 12 N s 64 4.051814 3 O s 68 3.994344 3 O s 6 3.935744 1 O s 10 3.929789 1 O s 14 -3.823561 1 O s 335 3.585802 13 O s 339 3.571973 13 O s 72 -3.439137 3 O s Vector 527 Occ=0.000000D+00 E= 1.803007D+01 MO Center= 1.2D-01, 2.0D+00, 5.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.495197 15 O s 393 5.727375 15 O s 430 5.316834 16 N s 488 -4.610823 18 O s 484 4.317868 18 O s 480 4.028250 18 O s 223 3.715861 9 C s 314 2.981855 12 N s 252 -2.671081 10 C s 405 -2.604480 15 O dxx Vector 528 Occ=0.000000D+00 E= 1.814382D+01 MO Center= 1.1D+00, -1.5D+00, 3.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.752654 1 O s 343 -5.590767 13 O s 372 5.473769 14 O s 72 -4.917675 3 O s 316 4.500073 12 N py 10 -4.356670 1 O s 339 4.325929 13 O s 368 -4.334865 14 O s 68 3.908141 3 O s 335 3.808860 13 O s Vector 529 Occ=0.000000D+00 E= 1.815491D+01 MO Center= 4.8D-01, -1.3D+00, 2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -5.875331 3 O s 14 5.665919 1 O s 343 5.417729 13 O s 372 -5.314952 14 O s 316 -4.764210 12 N py 68 4.477959 3 O s 10 -4.341533 1 O s 44 -4.194647 2 N px 339 -4.021613 13 O s 368 3.960457 14 O s Vector 530 Occ=0.000000D+00 E= 1.818423D+01 MO Center= -1.3D+00, 2.3D+00, 1.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.026376 17 O s 488 -6.729109 18 O s 455 -6.192506 17 O s 484 5.356532 18 O s 451 -4.882562 17 O s 480 4.289470 18 O s 431 -4.244169 16 N px 432 -3.653728 16 N py 397 -2.767699 15 O s 72 -2.579256 3 O s Vector 531 Occ=0.000000D+00 E= 3.554369D+01 MO Center= -1.1D+00, -7.3D-02, -2.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.673225 7 C s 169 5.746472 7 C s 161 5.273542 7 C s 157 -4.292870 7 C s 126 3.289337 5 C s 184 -2.949129 7 C dzz 182 -2.847027 7 C dyy 179 -2.763960 7 C dxx 133 2.742562 5 C pz 178 -2.653832 7 C dzz Vector 532 Occ=0.000000D+00 E= 3.569988D+01 MO Center= 3.7D-01, -3.5D-01, 1.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.457207 11 C s 194 4.125784 8 C s 97 4.039031 4 C s 252 3.837586 10 C s 126 3.801552 5 C s 169 3.310567 7 C s 219 3.029130 9 C s 273 -2.674278 11 C s 281 2.605542 11 C s 248 2.176059 10 C s Vector 533 Occ=0.000000D+00 E= 3.615535D+01 MO Center= 4.0D-01, -2.6D-02, 2.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.177470 9 C s 277 -3.979200 11 C s 223 3.319304 9 C s 281 -3.325553 11 C s 215 -2.884496 9 C s 194 2.784496 8 C s 273 2.747582 11 C s 97 -2.347691 4 C s 190 2.186292 8 C s 237 -2.102778 9 C dxx Vector 534 Occ=0.000000D+00 E= 3.625244D+01 MO Center= -1.3D-02, 3.1D-01, -8.6D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.970701 10 C s 194 -6.102139 8 C s 126 4.157904 5 C s 165 -3.866427 7 C s 281 -3.439856 11 C s 190 -3.208721 8 C s 248 3.113002 10 C s 314 -3.087941 12 N s 186 2.830191 8 C s 244 -2.758318 10 C s Vector 535 Occ=0.000000D+00 E= 3.634833D+01 MO Center= -1.4D-01, -4.1D-01, -5.4D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.139803 4 C s 223 5.285777 9 C s 194 -4.871063 8 C s 252 -3.927002 10 C s 93 3.733392 4 C s 281 -3.305802 11 C s 89 -3.262145 4 C s 43 -3.072288 2 N s 114 -2.841206 4 C dyy 116 -2.347019 4 C dzz Vector 536 Occ=0.000000D+00 E= 3.668977D+01 MO Center= -1.7D-01, -9.9D-02, -2.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.312957 5 C s 252 -5.134577 10 C s 122 4.373776 5 C s 223 4.095106 9 C s 281 3.851994 11 C s 248 -3.832350 10 C s 165 -3.465392 7 C s 118 -3.386404 5 C s 97 -3.319244 4 C s 194 -3.191777 8 C s Vector 537 Occ=0.000000D+00 E= 3.684697D+01 MO Center= -2.5D-01, -6.7D-02, -1.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.366477 5 C s 97 4.097478 4 C s 194 3.851660 8 C s 165 -3.378068 7 C s 223 -3.203277 9 C s 93 3.147256 4 C s 281 -3.064385 11 C s 190 3.001653 8 C s 219 -2.835703 9 C s 43 -2.603087 2 N s Vector 538 Occ=0.000000D+00 E= 5.106999D+01 MO Center= -3.5D-02, -1.4D+00, 1.7D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.670678 2 N s 310 -4.589109 12 N s 35 4.200351 2 N s 31 -3.509827 2 N s 306 -2.943137 12 N s 426 -2.476909 16 N s 302 2.437968 12 N s 58 -2.200677 2 N dzz 56 -2.168010 2 N dyy 53 -2.144872 2 N dxx Vector 539 Occ=0.000000D+00 E= 5.113331D+01 MO Center= 7.5D-01, 7.1D-01, 4.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.378704 12 N s 426 -5.807380 16 N s 306 3.879960 12 N s 422 -3.381919 16 N s 302 -3.258648 12 N s 418 2.915581 16 N s 329 -2.068895 12 N dzz 39 2.042937 2 N s 324 -2.043714 12 N dxx 327 -1.988546 12 N dyy Vector 540 Occ=0.000000D+00 E= 5.140089D+01 MO Center= -6.0D-01, 1.6D-01, 9.2D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.842330 16 N s 39 5.737908 2 N s 310 3.752250 12 N s 422 3.608987 16 N s 418 -3.148099 16 N s 35 3.002138 2 N s 31 -2.614347 2 N s 306 2.351783 12 N s 440 -2.094399 16 N dxx 445 -2.099232 16 N dzz Vector 541 Occ=0.000000D+00 E= 6.771796D+01 MO Center= 1.2D+00, -1.4D+00, 4.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.845581 12 N s 43 -6.150687 2 N s 368 4.007169 14 O s 343 -3.914936 13 O s 339 3.650671 13 O s 10 -3.599099 1 O s 68 -3.359684 3 O s 372 -3.372794 14 O s 72 3.346612 3 O s 14 3.192497 1 O s Vector 542 Occ=0.000000D+00 E= 6.784441D+01 MO Center= 1.2D-02, 7.3D-01, 2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -6.022097 16 N s 314 5.861517 12 N s 43 4.288726 2 N s 455 -3.784267 17 O s 459 3.642308 17 O s 343 -3.149667 13 O s 339 3.074354 13 O s 484 -3.015150 18 O s 488 2.884989 18 O s 68 2.843293 3 O s Vector 543 Occ=0.000000D+00 E= 6.789808D+01 MO Center= -5.1D-01, 2.0D-01, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.024619 16 N s 43 6.468153 2 N s 314 3.985204 12 N s 459 -3.876328 17 O s 455 3.830929 17 O s 14 -3.558852 1 O s 10 3.454894 1 O s 484 3.080056 18 O s 488 -2.985857 18 O s 68 2.795991 3 O s Vector 544 Occ=0.000000D+00 E= 6.824059D+01 MO Center= -2.9D-01, 2.1D+00, 3.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -6.639697 18 O s 397 6.407559 15 O s 484 5.340704 18 O s 430 4.642955 16 N s 223 4.379708 9 C s 393 3.711024 15 O s 389 -3.277627 15 O s 431 -3.200481 16 N px 480 3.159784 18 O s 252 -2.970133 10 C s Vector 545 Occ=0.000000D+00 E= 6.848574D+01 MO Center= 2.0D+00, -8.3D-01, 6.7D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 7.514818 13 O s 372 -7.387557 14 O s 316 -6.291674 12 N py 339 -5.257745 13 O s 368 5.276789 14 O s 14 -4.967192 1 O s 72 3.860889 3 O s 10 3.444473 1 O s 335 -3.060686 13 O s 364 3.019988 14 O s Vector 546 Occ=0.000000D+00 E= 6.855602D+01 MO Center= -2.7D-01, -2.2D+00, -8.0D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -8.021677 3 O s 14 7.888400 1 O s 44 -5.755892 2 N px 68 5.671500 3 O s 10 -5.470915 1 O s 343 4.866216 13 O s 372 -4.774086 14 O s 316 -4.424173 12 N py 339 -3.311685 13 O s 368 3.229679 14 O s Vector 547 Occ=0.000000D+00 E= 6.879361D+01 MO Center= -8.2D-01, 2.6D+00, 3.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.122082 17 O s 488 -6.652984 18 O s 455 -6.597322 17 O s 484 4.775769 18 O s 397 -4.674329 15 O s 431 -4.491914 16 N px 432 -4.217102 16 N py 451 -3.377578 17 O s 447 3.020939 17 O s 433 -2.831168 16 N pz center of mass -------------- x = 0.04563221 y = 0.00909006 z = 0.05274980 moments of inertia (a.u.) ------------------ 4060.071606445631 5.832824867051 -1057.764364236141 5.832824867051 3651.175671629524 -339.448517105429 -1057.764364236141 -339.448517105429 6384.620619317398 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 -0.300000 -0.907807 -0.907807 1.515614 1 0 1 0 0.291909 -0.624546 -0.624546 1.541001 1 0 0 1 -0.608402 -0.190767 -0.190767 -0.226867 2 2 0 0 -106.848398 -812.197893 -812.197893 1517.547389 2 1 1 0 0.723932 2.834625 2.834625 -4.945317 2 1 0 1 -10.137139 -280.039497 -280.039497 549.941855 2 0 2 0 -107.472872 -916.442671 -916.442671 1725.412471 2 0 1 1 -2.429219 -87.542020 -87.542020 172.654821 2 0 0 2 -75.616323 -223.630889 -223.630889 371.645456 Line search: step= 1.00 grad=-1.1D-05 hess= 5.3D-06 energy= -961.313355 mode=accept new step= 1.00 predicted energy= -961.313355 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 14 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.52651319 -3.67225294 -0.09631389 2 N 7.0000 -1.13748042 -2.64115836 -0.41681310 3 O 8.0000 -2.29242818 -2.66385838 -0.87737929 4 C 6.0000 -0.51698661 -1.36563024 -0.26017852 5 C 6.0000 -1.26158896 -0.15128719 -0.74150052 6 H 1.0000 -2.30724464 -0.23034269 -0.44985113 7 C 6.0000 -1.22098837 -0.03769970 -2.28639270 8 C 6.0000 -0.68131029 1.07967399 -0.08054011 9 C 6.0000 0.63384099 1.13851851 0.44047526 10 C 6.0000 1.38214568 -0.07386640 0.50419691 11 C 6.0000 0.73599527 -1.30372772 0.25323334 12 N 7.0000 2.74100335 -0.11971373 0.93531378 13 O 8.0000 3.39142972 0.92758389 1.01758896 14 O 8.0000 3.23445092 -1.23446905 1.19166843 15 O 8.0000 1.12188967 2.26401771 0.91596419 16 N 7.0000 -1.48826363 2.19767724 -0.04971834 17 O 8.0000 -1.04690711 3.30544522 0.44257056 18 O 8.0000 -2.64481999 2.14709103 -0.50168634 19 H 1.0000 -1.68424678 -0.91354672 -2.73771422 20 H 1.0000 -0.18986874 0.03464118 -2.63432404 21 H 1.0000 -1.76560501 0.84807147 -2.60918636 22 H 1.0000 1.26147263 -2.21203639 0.49574505 23 H 1.0000 0.35724474 2.92669222 0.81873855 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1268.8870690033 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.5156135431 1.5410007160 -0.2268667745 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.96240E-07 Largest S eigenvalue : 5.60329E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.96D-07 9.99D-07 1.19D-06 1.69D-06 3.89D-06 5.60D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 20956.4 Time prior to 1st pass: 20956.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.3133562470 -2.23D+03 3.28D-06 6.26D-07 21047.2 d= 0,ls=0.0,diis 2 -961.3133559843 2.63D-07 2.32D-06 3.14D-06 21137.8 Total DFT energy = -961.313355984296 One electron energy = -3851.944609316055 Coulomb energy = 1742.984367039355 Exchange-Corr. energy = -121.240182710889 Nuclear repulsion energy = 1268.887069003293 Numeric. integr. density = 126.000001775404 Total iterative time = 181.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.906047D+01 MO Center= 1.1D+00, 2.3D+00, 9.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552722 15 O s 389 0.463102 15 O s 397 0.048082 15 O s 223 0.029860 9 C s Vector 2 Occ=2.000000D+00 E=-1.904082D+01 MO Center= -2.3D+00, -2.7D+00, -8.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552702 3 O s 60 0.463230 3 O s 72 -0.058959 3 O s 68 0.045763 3 O s 43 0.039063 2 N s 44 -0.030351 2 N px Vector 3 Occ=2.000000D+00 E=-1.903964D+01 MO Center= -1.0D+00, 3.3D+00, 4.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552718 17 O s 447 0.463194 17 O s 459 -0.060566 17 O s 455 0.047745 17 O s 430 0.045342 16 N s Vector 4 Occ=2.000000D+00 E=-1.903746D+01 MO Center= -5.3D-01, -3.7D+00, -9.6D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552702 1 O s 2 0.463233 1 O s 14 -0.060767 1 O s 10 0.045968 1 O s 43 0.045428 2 N s Vector 5 Occ=2.000000D+00 E=-1.903658D+01 MO Center= -2.6D+00, 2.1D+00, -5.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552707 18 O s 476 0.463214 18 O s 488 -0.060154 18 O s 484 0.046844 18 O s 430 0.043776 16 N s 431 -0.028859 16 N px Vector 6 Occ=2.000000D+00 E=-1.903387D+01 MO Center= 3.4D+00, 9.3D-01, 1.0D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552695 13 O s 331 0.463241 13 O s 343 -0.059868 13 O s 339 0.045112 13 O s 314 0.042293 12 N s 316 0.032942 12 N py Vector 7 Occ=2.000000D+00 E=-1.903162D+01 MO Center= 3.2D+00, -1.2D+00, 1.2D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552698 14 O s 360 0.463240 14 O s 372 -0.057048 14 O s 368 0.045201 14 O s 314 0.041786 12 N s 316 -0.030194 12 N py Vector 8 Occ=2.000000D+00 E=-1.443420D+01 MO Center= -1.1D+00, -2.6D+00, -4.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559278 2 N s 31 0.457657 2 N s 39 0.054269 2 N s Vector 9 Occ=2.000000D+00 E=-1.443275D+01 MO Center= 2.7D+00, -1.2D-01, 9.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559282 12 N s 302 0.457662 12 N s 310 0.052083 12 N s Vector 10 Occ=2.000000D+00 E=-1.442926D+01 MO Center= -1.5D+00, 2.2D+00, -5.0D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559285 16 N s 418 0.457625 16 N s 426 0.054976 16 N s Vector 11 Occ=2.000000D+00 E=-1.018303D+01 MO Center= 6.3D-01, 1.1D+00, 4.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565316 9 C s 215 0.452709 9 C s 219 0.038506 9 C s 223 0.033359 9 C s Vector 12 Occ=2.000000D+00 E=-1.012279D+01 MO Center= 1.4D+00, -7.4D-02, 5.0D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.565162 10 C s 244 0.452384 10 C s 252 0.059818 10 C s 248 0.033612 10 C s 314 -0.030859 12 N s Vector 13 Occ=2.000000D+00 E=-1.012205D+01 MO Center= -6.8D-01, 1.1D+00, -8.0D-02, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565210 8 C s 186 0.452419 8 C s 194 0.059345 8 C s 190 0.031346 8 C s Vector 14 Occ=2.000000D+00 E=-1.011965D+01 MO Center= -5.2D-01, -1.4D+00, -2.6D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565054 4 C s 89 0.452306 4 C s 97 0.063594 4 C s 43 -0.032275 2 N s 93 0.031489 4 C s Vector 15 Occ=2.000000D+00 E=-1.010465D+01 MO Center= 7.4D-01, -1.3D+00, 2.5D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564914 11 C s 273 0.452418 11 C s 277 0.041082 11 C s 281 0.031921 11 C s Vector 16 Occ=2.000000D+00 E=-1.010361D+01 MO Center= -1.3D+00, -1.5D-01, -7.4D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565303 5 C s 118 0.452492 5 C s 126 0.039065 5 C s 122 0.036770 5 C s 165 -0.025415 7 C s Vector 17 Occ=2.000000D+00 E=-1.006761D+01 MO Center= -1.2D+00, -3.8D-02, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565200 7 C s 157 0.452925 7 C s 165 0.064527 7 C s 161 0.031096 7 C s 169 0.028088 7 C s Vector 18 Occ=2.000000D+00 E=-1.103876D+00 MO Center= -1.3D+00, -2.9D+00, -4.5D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.392981 2 N s 64 0.264872 3 O s 6 0.261710 1 O s 10 0.158058 1 O s 39 0.156830 2 N s 68 0.155693 3 O s 31 -0.139802 2 N s 43 0.106180 2 N s 30 -0.092531 2 N s 60 -0.090970 3 O s Vector 19 Occ=2.000000D+00 E=-1.100639D+00 MO Center= 3.0D+00, -1.0D-01, 1.0D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.391986 12 N s 335 0.268286 13 O s 364 0.254987 14 O s 310 0.163903 12 N s 339 0.156128 13 O s 368 0.151511 14 O s 302 -0.139836 12 N s 314 0.099851 12 N s 301 -0.092565 12 N s 331 -0.092062 13 O s Vector 20 Occ=2.000000D+00 E=-1.094185D+00 MO Center= -1.6D+00, 2.4D+00, -5.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.387653 16 N s 480 0.274809 18 O s 451 0.243675 17 O s 484 0.170767 18 O s 426 0.165945 16 N s 455 0.141261 17 O s 418 -0.137837 16 N s 430 0.115911 16 N s 476 -0.094886 18 O s 417 -0.091096 16 N s Vector 21 Occ=2.000000D+00 E=-9.854361D-01 MO Center= 7.6D-01, 2.1D+00, 7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.476796 15 O s 397 0.333261 15 O s 389 -0.162483 15 O s 219 0.159598 9 C s 223 0.150291 9 C s 388 -0.105232 15 O s 480 -0.102420 18 O s 252 -0.096022 10 C s 225 -0.094875 9 C py 484 -0.077493 18 O s Vector 22 Occ=2.000000D+00 E=-9.285434D-01 MO Center= -1.3D+00, -3.0D+00, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.357055 1 O s 64 -0.355606 3 O s 10 0.269517 1 O s 68 -0.268098 3 O s 36 0.166968 2 N px 2 -0.122411 1 O s 60 0.121755 3 O s 32 0.116490 2 N px 37 -0.096402 2 N py 1 -0.079271 1 O s Vector 23 Occ=2.000000D+00 E=-9.235749D-01 MO Center= 3.0D+00, -1.1D-01, 1.0D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 364 -0.355556 14 O s 335 0.350146 13 O s 368 -0.263095 14 O s 339 0.256300 13 O s 308 0.204191 12 N py 304 0.142859 12 N py 360 0.121644 14 O s 331 -0.119553 13 O s 359 0.078775 14 O s 330 -0.077444 13 O s Vector 24 Occ=2.000000D+00 E=-9.148119D-01 MO Center= -1.4D+00, 2.5D+00, 8.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.376371 17 O s 480 -0.319961 18 O s 455 0.283752 17 O s 484 -0.247498 18 O s 423 0.138538 16 N px 447 -0.128280 17 O s 393 -0.118846 15 O s 476 0.109641 18 O s 424 0.101252 16 N py 419 0.095974 16 N px Vector 25 Occ=2.000000D+00 E=-7.903756D-01 MO Center= -5.8D-02, -1.9D-01, -3.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.221769 4 C s 248 0.196604 10 C s 277 0.197516 11 C s 190 0.195119 8 C s 122 0.175211 5 C s 219 0.133688 9 C s 393 -0.102561 15 O s 89 -0.081639 4 C s 252 0.078596 10 C s 397 -0.078443 15 O s Vector 26 Occ=2.000000D+00 E=-7.339283D-01 MO Center= -1.4D-01, 7.1D-01, 9.3D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.261134 8 C s 248 -0.199863 10 C s 430 -0.170070 16 N s 277 -0.162911 11 C s 422 0.141739 16 N s 480 -0.137525 18 O s 451 -0.134941 17 O s 424 -0.124856 16 N py 484 -0.117754 18 O s 194 0.113203 8 C s Vector 27 Occ=2.000000D+00 E=-7.211718D-01 MO Center= 1.5D-01, -7.1D-01, 2.9D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.253585 4 C s 248 -0.210850 10 C s 43 -0.155794 2 N s 219 -0.147883 9 C s 314 0.126302 12 N s 37 0.123786 2 N py 252 -0.121887 10 C s 35 0.119208 2 N s 64 -0.118534 3 O s 6 -0.109229 1 O s Vector 28 Occ=2.000000D+00 E=-6.524245D-01 MO Center= -1.0D+00, -1.2D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.293030 7 C s 122 0.241038 5 C s 422 -0.135885 16 N s 169 0.125280 7 C s 43 0.120217 2 N s 430 0.116465 16 N s 35 -0.113869 2 N s 451 0.109687 17 O s 157 -0.106834 7 C s 6 0.099026 1 O s Vector 29 Occ=2.000000D+00 E=-6.196641D-01 MO Center= 8.0D-01, -1.3D-01, 3.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.221577 12 N s 219 -0.173935 9 C s 307 -0.148893 12 N px 335 -0.145339 13 O s 364 -0.145475 14 O s 249 0.144006 10 C px 277 -0.143023 11 C s 35 0.133600 2 N s 368 -0.133957 14 O s 339 -0.128717 13 O s Vector 30 Occ=2.000000D+00 E=-5.963163D-01 MO Center= 2.0D-01, -2.5D-01, 1.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 -0.284177 11 C s 219 0.279794 9 C s 35 0.168408 2 N s 250 0.124672 10 C py 64 -0.123834 3 O s 393 -0.115512 15 O s 68 -0.112904 3 O s 273 0.102993 11 C s 223 0.096725 9 C s 94 -0.095072 4 C px Vector 31 Occ=2.000000D+00 E=-5.518252D-01 MO Center= -7.6D-01, 1.3D-01, -1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.306296 7 C s 122 -0.207475 5 C s 422 0.115247 16 N s 157 -0.107561 7 C s 165 0.100137 7 C s 219 0.098108 9 C s 306 -0.098299 12 N s 126 -0.094380 5 C s 125 -0.093042 5 C pz 455 -0.093187 17 O s Vector 32 Occ=2.000000D+00 E=-5.105190D-01 MO Center= -3.4D-01, 1.4D+00, 1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.201698 16 N s 480 -0.171219 18 O s 484 -0.168143 18 O s 395 -0.149920 15 O py 190 -0.146398 8 C s 220 0.145606 9 C px 194 -0.127953 8 C s 455 -0.125471 17 O s 426 0.124487 16 N s 122 0.115211 5 C s Vector 33 Occ=2.000000D+00 E=-4.784588D-01 MO Center= 6.8D-01, -5.8D-01, 2.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.219456 12 N s 35 -0.182827 2 N s 339 -0.182711 13 O s 248 -0.178239 10 C s 335 -0.172061 13 O s 68 0.170956 3 O s 64 0.158765 3 O s 368 -0.155786 14 O s 364 -0.147668 14 O s 93 0.142168 4 C s Vector 34 Occ=2.000000D+00 E=-4.522356D-01 MO Center= -3.2D-01, -2.8D-01, 6.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.158649 3 O s 64 0.137171 3 O s 455 0.136930 17 O s 451 0.136227 17 O s 10 0.129126 1 O s 169 -0.129169 7 C s 35 -0.124266 2 N s 484 0.124652 18 O s 368 0.123745 14 O s 422 -0.118347 16 N s Vector 35 Occ=2.000000D+00 E=-4.409269D-01 MO Center= -6.2D-02, -2.5D-01, 1.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 395 0.182642 15 O py 10 0.179251 1 O s 6 0.165944 1 O s 399 0.128427 15 O py 391 0.125733 15 O py 37 0.124505 2 N py 277 -0.123923 11 C s 451 -0.123900 17 O s 455 -0.112664 17 O s 248 0.108145 10 C s Vector 36 Occ=2.000000D+00 E=-4.333137D-01 MO Center= 6.5D-01, 7.3D-01, 4.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 0.141756 13 O s 424 0.134176 16 N py 221 0.133398 9 C py 335 0.127795 13 O s 430 0.127444 16 N s 455 -0.122100 17 O s 250 -0.118916 10 C py 220 -0.109924 9 C px 278 0.106326 11 C px 451 -0.104260 17 O s Vector 37 Occ=2.000000D+00 E=-4.216627D-01 MO Center= -2.5D-01, -1.4D-01, 2.4D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.238414 7 C s 425 -0.175641 16 N pz 38 -0.151593 2 N pz 130 -0.150590 5 C s 126 0.144563 5 C s 309 -0.134062 12 N pz 43 0.128833 2 N s 133 0.123155 5 C pz 421 -0.115242 16 N pz 430 0.115697 16 N s Vector 38 Occ=2.000000D+00 E=-4.173989D-01 MO Center= -1.2D+00, -9.5D-01, -3.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.249733 2 N pz 34 0.163954 2 N pz 42 0.158625 2 N pz 425 -0.152287 16 N pz 9 0.127956 1 O pz 67 0.107058 3 O pz 421 -0.099982 16 N pz 429 -0.098486 16 N pz 13 0.095662 1 O pz 65 -0.090653 3 O px Vector 39 Occ=2.000000D+00 E=-4.124173D-01 MO Center= 2.0D+00, -3.3D-01, 7.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.201562 12 N px 309 -0.179597 12 N pz 303 0.133480 12 N px 313 -0.129713 12 N pz 368 -0.125615 14 O s 367 -0.124168 14 O pz 305 -0.117516 12 N pz 364 -0.108074 14 O s 338 -0.101489 13 O pz 366 0.097695 14 O py Vector 40 Occ=2.000000D+00 E=-4.106834D-01 MO Center= 7.3D-01, 6.2D-03, 3.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 0.204319 12 N pz 425 -0.167435 16 N pz 305 0.134125 12 N pz 368 -0.132745 14 O s 313 0.123586 12 N pz 364 -0.112515 14 O s 429 -0.110993 16 N pz 421 -0.109942 16 N pz 338 0.107179 13 O pz 126 0.104313 5 C s Vector 41 Occ=2.000000D+00 E=-4.055502D-01 MO Center= -1.3D+00, -2.3D-01, -3.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 0.181702 18 O s 423 0.175915 16 N px 36 -0.163654 2 N px 68 -0.152255 3 O s 480 0.152919 18 O s 64 -0.124816 3 O s 481 -0.117429 18 O px 419 0.116316 16 N px 93 0.113861 4 C s 32 -0.107625 2 N px Vector 42 Occ=2.000000D+00 E=-3.935792D-01 MO Center= -1.4D+00, -3.3D-01, -3.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.174216 1 O s 484 -0.172964 18 O s 68 -0.160733 3 O s 423 -0.156118 16 N px 36 -0.154104 2 N px 169 0.144008 7 C s 8 -0.140935 1 O py 481 0.134786 18 O px 65 0.132908 3 O px 455 0.133069 17 O s Vector 43 Occ=2.000000D+00 E=-3.903422D-01 MO Center= 2.2D+00, -9.7D-02, 7.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -0.243664 13 O s 308 0.223946 12 N py 335 -0.190492 13 O s 368 0.183973 14 O s 337 -0.162405 13 O py 316 -0.157363 12 N py 304 0.145786 12 N py 364 0.137413 14 O s 336 -0.134162 13 O px 366 -0.127053 14 O py Vector 44 Occ=2.000000D+00 E=-3.716720D-01 MO Center= -5.6D-01, 6.8D-01, -1.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.143547 15 O px 481 -0.135809 18 O px 397 0.134831 15 O s 124 0.127970 5 C py 484 0.126494 18 O s 393 0.120952 15 O s 430 0.114308 16 N s 398 0.110093 15 O px 190 0.105781 8 C s 425 0.102978 16 N pz Vector 45 Occ=2.000000D+00 E=-3.449194D-01 MO Center= -3.1D-01, -2.7D-01, -6.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 0.145278 7 C px 123 0.137883 5 C px 278 0.124503 11 C px 250 -0.117963 10 C py 158 0.104376 7 C px 147 -0.103055 6 H s 515 0.101036 20 H s 119 0.096980 5 C px 279 0.094001 11 C py 94 -0.091462 4 C px Vector 46 Occ=2.000000D+00 E=-3.284065D-01 MO Center= 1.4D-01, 3.1D-01, -1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.133683 11 C py 222 0.125366 9 C pz 396 0.125394 15 O pz 250 -0.124016 10 C py 125 0.117541 5 C pz 169 -0.111345 7 C s 400 0.111216 15 O pz 164 -0.109998 7 C pz 395 -0.100417 15 O py 275 0.095552 11 C py Vector 47 Occ=2.000000D+00 E=-3.199389D-01 MO Center= 1.5D-01, 4.8D-01, -2.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.204893 15 O pz 400 0.171020 15 O pz 392 0.140471 15 O pz 163 -0.132944 7 C py 279 -0.122614 11 C py 221 -0.103605 9 C py 525 -0.101386 21 H s 535 0.097280 22 H s 159 -0.095739 7 C py 222 0.093436 9 C pz Vector 48 Occ=2.000000D+00 E=-3.123571D-01 MO Center= 9.5D-03, 1.0D+00, -4.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.215312 15 O px 398 0.172333 15 O px 390 0.148900 15 O px 505 0.135766 19 H s 222 -0.131137 9 C pz 397 0.129850 15 O s 164 -0.122332 7 C pz 396 -0.112610 15 O pz 400 -0.101952 15 O pz 125 0.101405 5 C pz Vector 49 Occ=2.000000D+00 E=-2.893655D-01 MO Center= -4.7D-01, 2.5D-01, -8.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.202292 7 C s 125 0.189906 5 C pz 164 -0.162049 7 C pz 515 0.151242 20 H s 430 -0.141818 16 N s 396 -0.131556 15 O pz 121 0.126658 5 C pz 162 0.127120 7 C px 130 0.117708 5 C s 168 -0.117430 7 C pz Vector 50 Occ=2.000000D+00 E=-2.711168D-01 MO Center= -8.4D-01, 5.4D-02, -1.2D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.191256 7 C py 525 0.164754 21 H s 124 -0.156562 5 C py 167 0.140527 7 C py 159 0.138183 7 C py 505 -0.132209 19 H s 128 -0.126441 5 C py 394 0.119479 15 O px 524 0.119035 21 H s 120 -0.105212 5 C py Vector 51 Occ=2.000000D+00 E=-2.567096D-01 MO Center= -8.0D-01, 1.9D-01, -9.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.193604 5 C px 162 -0.161450 7 C px 127 0.147650 5 C px 147 -0.147964 6 H s 515 -0.144198 20 H s 119 0.132927 5 C px 158 -0.116284 7 C px 166 -0.115880 7 C px 146 -0.113102 6 H s 514 -0.103237 20 H s Vector 52 Occ=2.000000D+00 E=-2.264955D-01 MO Center= 5.2D-01, -4.3D-01, 1.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.209572 11 C pz 251 0.170048 10 C pz 284 0.151724 11 C pz 169 -0.142890 7 C s 255 0.140351 10 C pz 276 0.137728 11 C pz 96 0.128162 4 C pz 396 -0.127953 15 O pz 400 -0.119181 15 O pz 247 0.111098 10 C pz Vector 53 Occ=2.000000D+00 E=-2.115462D-01 MO Center= -1.7D-01, 8.6D-01, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.220793 16 N s 452 -0.180571 17 O px 456 -0.169720 17 O px 169 0.165316 7 C s 336 0.151811 13 O px 453 0.151107 17 O py 482 0.149565 18 O py 486 0.139760 18 O py 340 0.136572 13 O px 457 0.137236 17 O py Vector 54 Occ=2.000000D+00 E=-2.020817D-01 MO Center= -1.3D+00, -1.3D+00, -3.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.252117 2 N s 66 -0.235320 3 O py 70 -0.222076 3 O py 8 -0.180217 1 O py 62 -0.165500 3 O py 12 -0.156666 1 O py 430 -0.154458 16 N s 482 -0.149939 18 O py 103 0.139668 4 C py 486 -0.139852 18 O py Vector 55 Occ=2.000000D+00 E=-2.008058D-01 MO Center= -1.6D+00, 1.9D+00, -5.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.274898 17 O pz 458 0.260160 17 O pz 483 -0.243093 18 O pz 487 -0.222307 18 O pz 450 0.189565 17 O pz 479 -0.167447 18 O pz 133 -0.108553 5 C pz 453 -0.104587 17 O py 481 0.100251 18 O px 452 -0.096306 17 O px Vector 56 Occ=2.000000D+00 E=-1.984842D-01 MO Center= -1.2D+00, -2.7D+00, -4.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.284224 1 O pz 67 -0.269343 3 O pz 13 0.260568 1 O pz 71 -0.248941 3 O pz 5 0.195676 1 O pz 63 -0.185270 3 O pz 65 0.121121 3 O px 69 0.109845 3 O px 7 -0.090938 1 O px 43 0.084217 2 N s Vector 57 Occ=2.000000D+00 E=-1.933297D-01 MO Center= 2.7D+00, -1.8D-01, 9.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 0.249729 14 O px 338 0.247166 13 O pz 314 0.236974 12 N s 369 0.231742 14 O px 342 0.225270 13 O pz 367 -0.184099 14 O pz 361 0.174551 14 O px 334 0.170714 13 O pz 257 -0.169327 10 C px 371 -0.169703 14 O pz Vector 58 Occ=2.000000D+00 E=-1.918455D-01 MO Center= 2.1D+00, 1.5D-01, 8.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 367 0.247087 14 O pz 371 0.227803 14 O pz 336 0.185682 13 O px 363 0.171033 14 O pz 340 0.162291 13 O px 252 0.159376 10 C s 482 -0.148152 18 O py 430 -0.146549 16 N s 338 -0.145372 13 O pz 365 0.143355 14 O px Vector 59 Occ=2.000000D+00 E=-1.823864D-01 MO Center= -8.1D-01, 1.8D+00, 1.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.288808 18 O py 486 0.273984 18 O py 452 0.228051 17 O px 456 0.210676 17 O px 478 0.200865 18 O py 488 -0.174520 18 O s 448 0.158404 17 O px 132 -0.151718 5 C py 431 -0.142335 16 N px 430 0.116480 16 N s Vector 60 Occ=2.000000D+00 E=-1.784415D-01 MO Center= -1.3D+00, -2.8D+00, -4.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.303239 3 O py 70 0.290021 3 O py 7 -0.267342 1 O px 11 -0.242703 1 O px 62 0.210682 3 O py 72 0.195242 3 O s 3 -0.187410 1 O px 44 0.184457 2 N px 14 -0.144893 1 O s 287 0.128706 11 C py Vector 61 Occ=2.000000D+00 E=-1.679423D-01 MO Center= 2.4D+00, 4.7D-01, 8.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.229205 13 O px 340 0.222335 13 O px 337 -0.213101 13 O py 365 -0.190095 14 O px 369 -0.190184 14 O px 341 -0.184106 13 O py 366 -0.176699 14 O py 316 0.165683 12 N py 332 0.157292 13 O px 333 -0.150690 13 O py Vector 62 Occ=2.000000D+00 E=-1.572002D-01 MO Center= -2.7D-01, 7.3D-01, 1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.197206 8 C pz 396 -0.185946 15 O pz 400 -0.181352 15 O pz 197 0.165158 8 C pz 201 0.138173 8 C pz 96 -0.130388 4 C pz 189 0.129482 8 C pz 392 -0.127312 15 O pz 222 0.120630 9 C pz 483 -0.119937 18 O pz Vector 63 Occ=2.000000D+00 E=-1.061995D-01 MO Center= 3.2D-02, -5.5D-02, 2.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 255 0.210292 10 C pz 251 0.204865 10 C pz 96 -0.172761 4 C pz 100 -0.172066 4 C pz 197 -0.163075 8 C pz 193 -0.157074 8 C pz 247 0.134469 10 C pz 259 0.116187 10 C pz 92 -0.113064 4 C pz 487 0.109119 18 O pz Vector 64 Occ=0.000000D+00 E= 8.732721D-03 MO Center= -5.2D-01, -1.0D+00, -8.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.239975 2 N pz 288 -0.232893 11 C pz 507 0.221909 19 H s 38 0.213351 2 N pz 43 0.213970 2 N s 284 -0.211860 11 C pz 71 -0.182644 3 O pz 131 -0.180090 5 C px 280 -0.177946 11 C pz 13 -0.168100 1 O pz Vector 65 Occ=0.000000D+00 E= 1.923038D-02 MO Center= 8.9D-01, 6.0D-01, 4.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 313 0.253858 12 N pz 309 0.223158 12 N pz 126 0.219955 5 C s 429 0.209575 16 N pz 149 -0.195358 6 H s 342 -0.186668 13 O pz 425 0.184227 16 N pz 226 -0.180538 9 C pz 371 -0.177981 14 O pz 133 0.170005 5 C pz Vector 66 Occ=0.000000D+00 E= 7.420242D-02 MO Center= 1.5D-01, -1.2D-01, -4.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.024276 7 C s 130 -1.211785 5 C s 133 0.928651 5 C pz 527 -0.801420 21 H s 507 -0.795453 19 H s 172 0.471179 7 C pz 259 -0.400674 10 C pz 517 -0.391417 20 H s 165 0.380526 7 C s 200 0.377213 8 C py Vector 67 Occ=0.000000D+00 E= 8.936811D-02 MO Center= -4.5D-01, 2.2D-02, -2.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.821861 7 C s 133 4.377751 5 C pz 130 -3.883132 5 C s 517 -2.392933 20 H s 199 1.997331 8 C px 102 1.854277 4 C px 172 1.860894 7 C pz 131 -1.822387 5 C px 430 1.746445 16 N s 43 1.540597 2 N s Vector 68 Occ=0.000000D+00 E= 1.076352D-01 MO Center= -5.2D-01, 9.5D-01, -2.1D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.321346 7 C s 130 -4.283212 5 C s 149 2.738129 6 H s 314 -2.655980 12 N s 200 2.502399 8 C py 133 2.462810 5 C pz 131 2.261197 5 C px 229 -2.248088 9 C py 547 2.055204 23 H s 257 1.786962 10 C px Vector 69 Occ=0.000000D+00 E= 1.130379D-01 MO Center= 5.7D-01, -5.0D-01, -7.5D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.737303 22 H s 287 5.326480 11 C py 229 3.297454 9 C py 103 -3.277811 4 C py 43 -2.464704 2 N s 286 -2.468129 11 C px 527 -2.313276 21 H s 547 -2.284166 23 H s 132 2.185938 5 C py 258 -2.129543 10 C py Vector 70 Occ=0.000000D+00 E= 1.142778D-01 MO Center= -1.6D+00, -1.2D-02, -1.4D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.561595 6 H s 131 3.151924 5 C px 517 -2.681615 20 H s 130 -2.250182 5 C s 430 2.088949 16 N s 169 1.730585 7 C s 507 1.650216 19 H s 256 -1.476452 10 C s 527 1.374315 21 H s 43 1.292244 2 N s Vector 71 Occ=0.000000D+00 E= 1.289248D-01 MO Center= -4.7D-01, -3.6D-01, -6.3D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.557506 7 C s 430 1.210233 16 N s 130 -1.192337 5 C s 104 1.110950 4 C pz 314 0.959383 12 N s 199 0.846865 8 C px 286 0.753741 11 C px 43 0.742203 2 N s 257 -0.678064 10 C px 288 -0.668573 11 C pz Vector 72 Occ=0.000000D+00 E= 1.329623D-01 MO Center= -1.3D+00, 4.6D-01, -2.0D+00, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 5.110445 19 H s 527 -2.848082 21 H s 547 2.343503 23 H s 149 -2.112884 6 H s 171 1.891836 7 C py 131 -1.865635 5 C px 517 -1.761242 20 H s 169 -1.694729 7 C s 229 -1.535958 9 C py 199 -1.225371 8 C px Vector 73 Occ=0.000000D+00 E= 1.343799D-01 MO Center= -4.1D-02, -4.9D-01, -9.1D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.217995 22 H s 131 -4.390462 5 C px 527 4.261671 21 H s 517 -4.122338 20 H s 149 -3.347341 6 H s 287 2.770418 11 C py 170 2.390074 7 C px 286 -2.310336 11 C px 430 2.188812 16 N s 43 1.971789 2 N s Vector 74 Occ=0.000000D+00 E= 1.506987D-01 MO Center= 7.7D-01, -2.7D-01, 4.8D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.806226 10 C px 169 8.302634 7 C s 199 6.729561 8 C px 102 6.460274 4 C px 43 6.262653 2 N s 430 6.075789 16 N s 314 -5.634471 12 N s 130 -4.929096 5 C s 103 4.359625 4 C py 133 3.497744 5 C pz Vector 75 Occ=0.000000D+00 E= 1.559370D-01 MO Center= -8.8D-01, 2.7D-01, 4.4D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 -7.446646 5 C s 169 7.476990 7 C s 430 7.036228 16 N s 43 6.969475 2 N s 102 4.634661 4 C px 199 4.081518 8 C px 133 4.000071 5 C pz 256 -3.651554 10 C s 101 -3.349570 4 C s 198 -3.306199 8 C s Vector 76 Occ=0.000000D+00 E= 1.615996D-01 MO Center= -4.8D-01, 9.2D-02, -2.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.942534 7 C s 133 12.692503 5 C pz 130 -11.530390 5 C s 172 8.251375 7 C pz 199 6.070745 8 C px 102 6.016852 4 C px 131 -5.751427 5 C px 149 -4.976663 6 H s 430 4.601700 16 N s 43 4.571571 2 N s Vector 77 Occ=0.000000D+00 E= 1.711273D-01 MO Center= -4.7D-01, -1.7D-01, -8.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 5.211976 5 C py 171 -3.691220 7 C py 314 -2.517780 12 N s 527 2.378371 21 H s 229 -2.183503 9 C py 102 2.160766 4 C px 14 2.135254 1 O s 257 2.119841 10 C px 45 2.064397 2 N py 169 1.977470 7 C s Vector 78 Occ=0.000000D+00 E= 1.730623D-01 MO Center= -6.4D-01, -3.1D-02, -2.4D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.754294 8 C py 430 -7.100435 16 N s 103 6.694640 4 C py 43 4.782639 2 N s 527 -4.586250 21 H s 132 -4.306158 5 C py 199 -3.985584 8 C px 507 3.979722 19 H s 537 3.661673 22 H s 171 3.399513 7 C py Vector 79 Occ=0.000000D+00 E= 1.877116D-01 MO Center= 2.6D-01, 2.1D-01, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.497749 7 C s 229 -4.079160 9 C py 537 -3.049068 22 H s 200 3.000947 8 C py 430 -2.552316 16 N s 43 -2.102861 2 N s 401 2.090672 15 O s 133 1.735871 5 C pz 256 1.717240 10 C s 287 -1.706271 11 C py Vector 80 Occ=0.000000D+00 E= 1.883951D-01 MO Center= 5.9D-01, -2.1D-01, -6.4D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.108514 7 C s 130 -8.145960 5 C s 133 6.413426 5 C pz 199 4.480436 8 C px 102 3.774998 4 C px 430 3.684090 16 N s 172 3.484942 7 C pz 198 -3.476224 8 C s 101 -3.337095 4 C s 256 -3.265276 10 C s Vector 81 Occ=0.000000D+00 E= 2.003961D-01 MO Center= 4.1D-01, 6.8D-01, -5.0D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.792681 12 N s 132 5.252722 5 C py 257 -4.903386 10 C px 229 4.693845 9 C py 169 3.666103 7 C s 287 3.582778 11 C py 103 -3.564238 4 C py 343 -3.524442 13 O s 228 3.379840 9 C px 537 2.845687 22 H s Vector 82 Occ=0.000000D+00 E= 2.037541D-01 MO Center= 2.6D-02, -1.6D-01, 4.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.444521 2 N s 169 -5.935266 7 C s 103 3.331733 4 C py 230 3.050696 9 C pz 14 -2.967787 1 O s 132 2.585249 5 C py 102 2.559166 4 C px 517 2.504675 20 H s 287 -2.379008 11 C py 72 -2.296242 3 O s Vector 83 Occ=0.000000D+00 E= 2.079142D-01 MO Center= -6.7D-01, 2.9D-02, -4.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.864302 7 C s 132 -3.740743 5 C py 133 3.130052 5 C pz 43 2.968739 2 N s 287 -2.947411 11 C py 259 -2.844624 10 C pz 527 -2.748891 21 H s 200 2.724635 8 C py 430 -2.650209 16 N s 229 -2.567221 9 C py Vector 84 Occ=0.000000D+00 E= 2.089074D-01 MO Center= 1.2D-01, -3.2D-01, -4.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.249555 7 C s 314 7.865426 12 N s 257 -5.439249 10 C px 133 5.359967 5 C pz 130 -4.319585 5 C s 131 -4.254664 5 C px 43 2.736107 2 N s 228 2.540207 9 C px 517 -2.545417 20 H s 170 2.432604 7 C px Vector 85 Occ=0.000000D+00 E= 2.179815D-01 MO Center= -1.8D-01, -7.0D-01, -2.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.599440 7 C s 130 -6.931478 5 C s 199 5.491977 8 C px 287 4.650956 11 C py 537 4.305409 22 H s 149 4.043244 6 H s 257 3.843297 10 C px 430 3.736999 16 N s 133 3.412211 5 C pz 314 -3.230571 12 N s Vector 86 Occ=0.000000D+00 E= 2.204409D-01 MO Center= -7.1D-01, -2.6D-01, -3.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 5.369870 5 C px 430 -5.008475 16 N s 287 -4.852599 11 C py 286 4.034596 11 C px 201 3.883260 8 C pz 537 -3.366457 22 H s 149 3.306080 6 H s 133 -3.111014 5 C pz 507 3.093921 19 H s 104 3.025769 4 C pz Vector 87 Occ=0.000000D+00 E= 2.264236D-01 MO Center= -5.7D-01, 2.7D-01, -5.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.988026 7 C s 130 -10.709439 5 C s 172 5.475958 7 C pz 133 5.089180 5 C pz 131 4.836178 5 C px 198 -4.279786 8 C s 285 -3.702646 11 C s 101 -3.682459 4 C s 227 -3.695336 9 C s 102 3.528181 4 C px Vector 88 Occ=0.000000D+00 E= 2.278701D-01 MO Center= -1.7D-01, -5.5D-01, -5.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 -6.235710 11 C py 43 6.026654 2 N s 537 -5.842131 22 H s 169 5.681664 7 C s 286 5.228964 11 C px 131 4.773188 5 C px 149 4.705721 6 H s 103 4.172452 4 C py 104 3.125304 4 C pz 257 -2.817629 10 C px Vector 89 Occ=0.000000D+00 E= 2.353733D-01 MO Center= 1.3D-01, -5.0D-01, 1.9D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.168820 12 N s 229 6.600970 9 C py 259 -5.399668 10 C pz 169 -5.236651 7 C s 257 -5.216009 10 C px 102 -4.987627 4 C px 430 4.935188 16 N s 200 -4.054486 8 C py 488 -3.659964 18 O s 372 -3.621866 14 O s Vector 90 Occ=0.000000D+00 E= 2.434521D-01 MO Center= 4.1D-01, 1.2D-01, -5.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.810387 7 C s 200 8.950248 8 C py 133 7.693316 5 C pz 430 -5.555606 16 N s 130 -5.182882 5 C s 229 -5.129676 9 C py 201 -4.608096 8 C pz 517 4.261089 20 H s 170 -3.686260 7 C px 258 3.630281 10 C py Vector 91 Occ=0.000000D+00 E= 2.455533D-01 MO Center= -1.7D-01, 5.4D-01, -3.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.571221 7 C s 201 5.560254 8 C pz 230 -4.951406 9 C pz 314 4.912754 12 N s 131 4.746595 5 C px 488 4.376287 18 O s 259 4.239830 10 C pz 430 -4.046679 16 N s 130 -3.906676 5 C s 517 3.903407 20 H s Vector 92 Occ=0.000000D+00 E= 2.468674D-01 MO Center= 3.0D-01, 3.7D-01, -3.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.365073 2 N s 314 6.454502 12 N s 131 -5.292901 5 C px 430 4.605908 16 N s 102 4.501439 4 C px 170 4.427397 7 C px 517 -4.062000 20 H s 200 -3.646116 8 C py 130 -3.555403 5 C s 507 3.508407 19 H s Vector 93 Occ=0.000000D+00 E= 2.515628D-01 MO Center= -8.8D-01, -2.8D-01, -1.1D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.994034 7 C s 130 -7.241985 5 C s 527 6.820010 21 H s 133 6.305478 5 C pz 14 -5.553637 1 O s 43 5.081282 2 N s 171 -4.988888 7 C py 72 4.745378 3 O s 172 4.714653 7 C pz 104 4.576942 4 C pz Vector 94 Occ=0.000000D+00 E= 2.535458D-01 MO Center= 3.3D-01, 3.5D-01, -2.6D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.772597 16 N s 316 7.375250 12 N py 343 -6.841794 13 O s 229 6.397397 9 C py 258 -5.978624 10 C py 459 -5.898919 17 O s 287 5.699931 11 C py 200 -5.620498 8 C py 133 -5.089648 5 C pz 314 4.941369 12 N s Vector 95 Occ=0.000000D+00 E= 2.567374D-01 MO Center= -3.4D-01, 1.4D-01, 1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.435675 7 C s 257 8.512069 10 C px 133 8.116743 5 C pz 199 7.765890 8 C px 43 -6.587181 2 N s 103 -5.948962 4 C py 229 5.688059 9 C py 314 -5.317604 12 N s 149 5.081108 6 H s 130 -4.852015 5 C s Vector 96 Occ=0.000000D+00 E= 2.608717D-01 MO Center= 6.0D-01, -7.3D-01, -3.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.843201 12 N s 169 -8.084969 7 C s 537 -6.433849 22 H s 287 -5.657944 11 C py 430 5.353445 16 N s 200 -4.167070 8 C py 488 -4.143446 18 O s 199 3.775035 8 C px 228 -3.590070 9 C px 372 -3.598371 14 O s Vector 97 Occ=0.000000D+00 E= 2.641035D-01 MO Center= -1.4D-01, 1.3D-01, -3.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.452426 7 C s 257 -11.618562 10 C px 131 10.507829 5 C px 228 10.470906 9 C px 314 9.242524 12 N s 133 9.092533 5 C pz 286 8.336307 11 C px 102 -6.495942 4 C px 199 -5.970796 8 C px 72 5.862535 3 O s Vector 98 Occ=0.000000D+00 E= 2.732300D-01 MO Center= -4.1D-01, -8.1D-03, -4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.206488 7 C s 130 -8.882684 5 C s 103 -7.002762 4 C py 172 6.029680 7 C pz 314 -5.194373 12 N s 287 4.780807 11 C py 133 4.283140 5 C pz 104 4.216705 4 C pz 459 4.222607 17 O s 201 4.199480 8 C pz Vector 99 Occ=0.000000D+00 E= 2.792042D-01 MO Center= -6.3D-01, 3.8D-01, -9.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.020435 16 N s 200 -11.180032 8 C py 43 -9.824636 2 N s 103 -9.340863 4 C py 199 7.559780 8 C px 459 -5.603133 17 O s 169 4.928769 7 C s 132 4.654639 5 C py 14 4.322725 1 O s 130 -3.584607 5 C s Vector 100 Occ=0.000000D+00 E= 2.835243D-01 MO Center= -2.9D-01, 1.6D-01, -6.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.344899 7 C s 316 -8.177528 12 N py 132 -6.928263 5 C py 133 6.283413 5 C pz 130 -6.004332 5 C s 372 -5.936195 14 O s 343 5.873003 13 O s 200 5.723461 8 C py 131 -5.468195 5 C px 172 5.407845 7 C pz Vector 101 Occ=0.000000D+00 E= 2.863074D-01 MO Center= -7.6D-01, -3.3D-01, -2.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 42.080713 7 C s 130 -23.190352 5 C s 43 22.924703 2 N s 133 21.092842 5 C pz 430 17.345341 16 N s 102 11.801599 4 C px 199 10.995972 8 C px 172 10.553266 7 C pz 256 -9.967522 10 C s 101 -8.967449 4 C s Vector 102 Occ=0.000000D+00 E= 2.926100D-01 MO Center= -3.1D-01, -7.1D-02, -5.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.004619 7 C s 43 8.684300 2 N s 314 -8.374595 12 N s 103 6.673692 4 C py 14 -6.577563 1 O s 45 -5.092567 2 N py 257 5.040286 10 C px 372 4.598328 14 O s 172 4.458247 7 C pz 286 4.253693 11 C px Vector 103 Occ=0.000000D+00 E= 2.941594D-01 MO Center= -6.4D-01, -6.6D-01, -6.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.090686 7 C s 314 -11.181591 12 N s 133 10.960881 5 C pz 43 -8.778716 2 N s 103 -8.412508 4 C py 257 7.834154 10 C px 199 6.206377 8 C px 200 -6.098759 8 C py 132 5.784903 5 C py 459 -5.249535 17 O s Vector 104 Occ=0.000000D+00 E= 2.970953D-01 MO Center= 5.8D-01, -1.6D-01, 6.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -16.639100 12 N s 43 15.502211 2 N s 257 14.901860 10 C px 103 11.577791 4 C py 104 9.263700 4 C pz 102 8.449066 4 C px 259 8.394607 10 C pz 287 -7.131855 11 C py 343 7.045123 13 O s 258 6.810608 10 C py Vector 105 Occ=0.000000D+00 E= 3.012447D-01 MO Center= -1.9D-01, -2.2D-01, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.409389 10 C px 430 13.677116 16 N s 314 -12.194594 12 N s 199 10.896940 8 C px 102 8.407794 4 C px 43 7.689011 2 N s 133 7.395941 5 C pz 169 7.207933 7 C s 286 -7.037538 11 C px 488 -6.109254 18 O s Vector 106 Occ=0.000000D+00 E= 3.048533D-01 MO Center= -3.0D-01, -6.0D-01, -3.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.526829 7 C s 133 15.554471 5 C pz 130 -11.513060 5 C s 102 9.696841 4 C px 44 -8.980890 2 N px 72 -8.194653 3 O s 14 5.494880 1 O s 43 4.937266 2 N s 200 4.946710 8 C py 199 4.915194 8 C px Vector 107 Occ=0.000000D+00 E= 3.116338D-01 MO Center= 2.6D-01, 7.7D-02, 3.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.528152 12 N s 43 -12.147338 2 N s 257 -11.682824 10 C px 169 8.847274 7 C s 200 7.839429 8 C py 103 -7.545258 4 C py 430 -7.164631 16 N s 102 -6.705075 4 C px 133 6.541966 5 C pz 132 -6.024093 5 C py Vector 108 Occ=0.000000D+00 E= 3.175726D-01 MO Center= -3.7D-01, -1.3D-01, 2.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.434003 16 N s 200 -11.389726 8 C py 199 10.312589 8 C px 286 9.816908 11 C px 488 -9.135631 18 O s 258 -8.652833 10 C py 316 8.493829 12 N py 102 -7.796095 4 C px 72 7.312177 3 O s 431 -7.342617 16 N px Vector 109 Occ=0.000000D+00 E= 3.237961D-01 MO Center= -1.7D-01, -1.1D-01, -3.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.425359 7 C s 430 18.238370 16 N s 130 -12.996696 5 C s 199 10.785696 8 C px 102 9.790871 4 C px 133 9.777190 5 C pz 131 -8.615093 5 C px 200 -7.148045 8 C py 172 6.159282 7 C pz 256 -5.385603 10 C s Vector 110 Occ=0.000000D+00 E= 3.293557D-01 MO Center= -5.0D-01, -9.7D-02, -2.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.234572 5 C py 43 -7.537897 2 N s 103 -7.000610 4 C py 200 -6.641732 8 C py 14 6.244362 1 O s 459 -5.952252 17 O s 316 -5.625632 12 N py 431 5.468434 16 N px 372 -5.207925 14 O s 228 5.164793 9 C px Vector 111 Occ=0.000000D+00 E= 3.314813D-01 MO Center= -1.2D-01, -8.3D-02, -2.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.403342 7 C s 43 16.411572 2 N s 130 -10.676021 5 C s 133 7.892337 5 C pz 199 7.469099 8 C px 172 5.373217 7 C pz 316 5.227557 12 N py 256 -4.979163 10 C s 103 4.833101 4 C py 102 4.601517 4 C px Vector 112 Occ=0.000000D+00 E= 3.391169D-01 MO Center= 3.2D-01, 3.8D-01, -2.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.749020 16 N s 169 8.214078 7 C s 199 6.890207 8 C px 229 6.677141 9 C py 258 -6.011892 10 C py 130 -5.501687 5 C s 200 -5.218204 8 C py 316 5.012340 12 N py 343 -4.675668 13 O s 459 -4.554057 17 O s Vector 113 Occ=0.000000D+00 E= 3.457838D-01 MO Center= 1.5D-01, -2.8D-02, 1.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.185372 7 C s 430 8.080044 16 N s 133 6.770642 5 C pz 286 4.400219 11 C px 104 -4.308752 4 C pz 200 -4.311920 8 C py 201 -3.688027 8 C pz 102 -3.666091 4 C px 130 -3.638470 5 C s 343 -3.569141 13 O s Vector 114 Occ=0.000000D+00 E= 3.525112D-01 MO Center= 9.5D-01, -3.7D-02, 7.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.795721 7 C s 314 8.756529 12 N s 430 6.615973 16 N s 132 -5.790392 5 C py 372 -5.755092 14 O s 133 5.469499 5 C pz 130 -5.388610 5 C s 316 -5.002424 12 N py 488 -4.517142 18 O s 257 -4.269082 10 C px Vector 115 Occ=0.000000D+00 E= 3.536048D-01 MO Center= 2.4D-01, -1.7D-01, 3.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.985520 7 C s 133 11.225762 5 C pz 228 8.081126 9 C px 130 -6.259647 5 C s 430 -5.639780 16 N s 488 5.650672 18 O s 229 -5.611437 9 C py 316 -5.585420 12 N py 431 5.562660 16 N px 43 5.468426 2 N s Vector 116 Occ=0.000000D+00 E= 3.565507D-01 MO Center= 2.4D-01, 5.6D-01, 3.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.589040 16 N s 169 9.356545 7 C s 314 7.601743 12 N s 257 -6.869471 10 C px 43 6.237298 2 N s 228 5.996341 9 C px 130 -5.964228 5 C s 259 -4.895018 10 C pz 229 4.784294 9 C py 133 4.600260 5 C pz Vector 117 Occ=0.000000D+00 E= 3.648402D-01 MO Center= -5.5D-01, 1.8D-01, 4.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.424613 16 N s 200 -7.942897 8 C py 43 -6.846749 2 N s 104 -5.969871 4 C pz 229 5.735209 9 C py 171 5.696244 7 C py 103 -5.556349 4 C py 258 -5.351399 10 C py 287 5.288472 11 C py 201 5.191839 8 C pz Vector 118 Occ=0.000000D+00 E= 3.693317D-01 MO Center= -4.1D-01, -1.8D-01, 3.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 13.417297 5 C py 43 11.682952 2 N s 430 -9.828965 16 N s 431 8.138509 16 N px 488 7.472641 18 O s 199 -7.383908 8 C px 257 -6.946937 10 C px 169 -6.445384 7 C s 432 6.433901 16 N py 228 5.483673 9 C px Vector 119 Occ=0.000000D+00 E= 3.730867D-01 MO Center= 1.4D-01, -4.5D-01, -8.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.772155 2 N s 169 12.605428 7 C s 102 11.015585 4 C px 130 -10.877100 5 C s 314 10.496519 12 N s 103 8.798982 4 C py 430 7.931036 16 N s 256 -7.776106 10 C s 72 -6.984969 3 O s 287 -6.946880 11 C py Vector 120 Occ=0.000000D+00 E= 3.756742D-01 MO Center= -4.5D-01, -2.0D-01, 6.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 9.069359 16 N s 132 -7.137905 5 C py 44 5.925044 2 N px 43 5.878525 2 N s 229 -5.593328 9 C py 14 -5.353681 1 O s 286 4.477932 11 C px 103 4.149761 4 C py 45 -4.042204 2 N py 257 -4.014715 10 C px Vector 121 Occ=0.000000D+00 E= 3.824639D-01 MO Center= 2.5D-01, 1.1D-01, -3.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.442363 7 C s 172 3.683979 7 C pz 516 -3.630731 20 H s 223 3.563735 9 C s 286 -3.492755 11 C px 430 -3.386656 16 N s 317 -3.341822 12 N pz 259 2.914060 10 C pz 130 -2.840254 5 C s 431 2.745347 16 N px Vector 122 Occ=0.000000D+00 E= 3.900224D-01 MO Center= 3.6D-01, -1.8D-01, 2.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 6.159980 11 C py 169 5.125022 7 C s 430 5.011518 16 N s 132 4.423554 5 C py 258 -4.339250 10 C py 229 4.239651 9 C py 537 4.116374 22 H s 130 -3.988703 5 C s 288 -3.864602 11 C pz 104 3.802532 4 C pz Vector 123 Occ=0.000000D+00 E= 3.937327D-01 MO Center= -7.8D-01, -2.9D-01, -2.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.875597 7 C s 131 -6.356534 5 C px 132 -6.101308 5 C py 200 5.294990 8 C py 149 -5.099920 6 H s 133 4.474724 5 C pz 148 -3.517719 6 H s 43 -3.269670 2 N s 44 3.127848 2 N px 45 -2.700853 2 N py Vector 124 Occ=0.000000D+00 E= 4.005258D-01 MO Center= 1.6D-01, -1.3D-01, 3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.798735 7 C s 130 -7.089909 5 C s 287 5.583896 11 C py 133 5.158404 5 C pz 131 4.675339 5 C px 537 4.187154 22 H s 285 -4.046324 11 C s 230 -3.669589 9 C pz 201 3.564756 8 C pz 103 -3.460486 4 C py Vector 125 Occ=0.000000D+00 E= 4.064385D-01 MO Center= -2.4D-01, 7.2D-01, 2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.519662 7 C s 132 9.346058 5 C py 43 7.589026 2 N s 287 6.125902 11 C py 103 -5.581482 4 C py 229 5.362140 9 C py 133 5.196546 5 C pz 316 5.054156 12 N py 259 -4.500966 10 C pz 488 -4.287484 18 O s Vector 126 Occ=0.000000D+00 E= 4.088656D-01 MO Center= 2.3D-01, 2.6D-01, 6.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.801995 7 C s 130 -10.069086 5 C s 229 -9.183272 9 C py 133 9.122301 5 C pz 200 7.492313 8 C py 259 -5.917249 10 C pz 316 -5.122216 12 N py 44 -4.946243 2 N px 102 4.601149 4 C px 230 4.559353 9 C pz Vector 127 Occ=0.000000D+00 E= 4.103890D-01 MO Center= -3.1D-01, 4.0D-01, -1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 6.284483 5 C px 286 4.462813 11 C px 171 -4.367385 7 C py 102 -4.142731 4 C px 488 -4.066349 18 O s 44 3.850595 2 N px 431 -3.778238 16 N px 14 -3.554016 1 O s 72 3.386143 3 O s 149 3.288560 6 H s Vector 128 Occ=0.000000D+00 E= 4.135015D-01 MO Center= 5.5D-03, -7.2D-02, -3.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.985672 7 C s 286 8.876256 11 C px 199 6.973864 8 C px 104 6.407634 4 C pz 102 -4.728699 4 C px 130 -4.672180 5 C s 431 -4.622869 16 N px 537 -4.572296 22 H s 401 -4.081428 15 O s 200 -3.798541 8 C py Vector 129 Occ=0.000000D+00 E= 4.172456D-01 MO Center= 2.1D-01, 4.9D-01, 3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 11.689632 5 C px 286 11.206550 11 C px 102 -9.552477 4 C px 199 -9.245027 8 C px 169 8.973689 7 C s 257 -8.363423 10 C px 228 7.758326 9 C px 316 6.715815 12 N py 44 6.620377 2 N px 72 6.110659 3 O s Vector 130 Occ=0.000000D+00 E= 4.209508D-01 MO Center= -5.0D-01, -9.2D-02, -7.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.157103 7 C s 130 -11.455192 5 C s 430 7.351654 16 N s 172 6.183213 7 C pz 259 -5.267938 10 C pz 101 -4.872459 4 C s 198 -4.805558 8 C s 43 4.767508 2 N s 256 -4.613518 10 C s 133 4.567770 5 C pz Vector 131 Occ=0.000000D+00 E= 4.319582D-01 MO Center= -2.6D-01, 1.0D+00, 2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 12.336459 8 C px 228 -10.500151 9 C px 133 9.525810 5 C pz 201 -9.399901 8 C pz 257 9.332849 10 C px 102 7.526974 4 C px 286 -7.105572 11 C px 431 -6.511753 16 N px 230 5.742452 9 C pz 131 -5.233682 5 C px Vector 132 Occ=0.000000D+00 E= 4.336437D-01 MO Center= -2.4D-01, 2.4D-01, -2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.919510 7 C s 316 -7.437093 12 N py 130 -5.844534 5 C s 43 5.472438 2 N s 433 5.465623 16 N pz 102 5.243694 4 C px 258 5.041267 10 C py 229 -4.977814 9 C py 133 4.397757 5 C pz 517 -4.348153 20 H s Vector 133 Occ=0.000000D+00 E= 4.355568D-01 MO Center= 7.7D-01, 1.2D-01, 3.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 9.125580 12 N py 200 -8.016766 8 C py 430 7.575941 16 N s 169 7.527409 7 C s 132 7.328079 5 C py 44 -6.849835 2 N px 258 -5.931025 10 C py 343 -5.345490 13 O s 102 5.196242 4 C px 103 -5.009402 4 C py Vector 134 Occ=0.000000D+00 E= 4.370030D-01 MO Center= -4.6D-01, -2.2D-01, -1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 13.680738 8 C py 132 -11.315187 5 C py 432 -9.787819 16 N py 103 8.678039 4 C py 104 8.383799 4 C pz 130 -5.661626 5 C s 169 5.556401 7 C s 288 -5.070492 11 C pz 45 -4.989134 2 N py 102 4.965585 4 C px Vector 135 Occ=0.000000D+00 E= 4.401907D-01 MO Center= 4.0D-01, -2.3D-01, -1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.182583 7 C s 102 11.713935 4 C px 199 11.267838 8 C px 130 -9.939071 5 C s 259 9.787311 10 C pz 201 9.352461 8 C pz 230 -9.254420 9 C pz 257 8.909474 10 C px 44 -8.421107 2 N px 430 7.669939 16 N s Vector 136 Occ=0.000000D+00 E= 4.426461D-01 MO Center= -5.1D-01, 9.1D-01, 1.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.757039 10 C px 546 8.628989 23 H s 229 8.342739 9 C py 286 -8.233107 11 C px 401 -6.880862 15 O s 199 6.440621 8 C px 102 6.312685 4 C px 228 -6.043388 9 C px 200 -5.618902 8 C py 131 -4.825479 5 C px Vector 137 Occ=0.000000D+00 E= 4.473906D-01 MO Center= 2.2D-01, -3.1D-01, 2.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.627244 10 C px 287 -8.015439 11 C py 103 7.911174 4 C py 169 -6.210377 7 C s 315 -5.922411 12 N px 228 -4.930928 9 C px 104 4.870225 4 C pz 314 4.796994 12 N s 200 -4.634221 8 C py 401 4.614906 15 O s Vector 138 Occ=0.000000D+00 E= 4.495616D-01 MO Center= 4.4D-01, -1.3D-01, 8.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.496937 7 C s 130 -10.630406 5 C s 133 8.713642 5 C pz 103 -8.658409 4 C py 286 8.651690 11 C px 132 8.327368 5 C py 287 7.982900 11 C py 316 7.641985 12 N py 43 7.240773 2 N s 314 -6.726409 12 N s Vector 139 Occ=0.000000D+00 E= 4.591396D-01 MO Center= -6.7D-02, -6.6D-01, 5.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 11.535356 5 C py 169 -11.204601 7 C s 229 8.923663 9 C py 287 8.293575 11 C py 45 8.243437 2 N py 103 -7.644792 4 C py 258 -7.456645 10 C py 14 7.053207 1 O s 257 6.887778 10 C px 315 -6.315871 12 N px Vector 140 Occ=0.000000D+00 E= 4.603626D-01 MO Center= 2.9D-01, -4.3D-01, 8.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 258 7.895616 10 C py 316 -7.364210 12 N py 169 -5.720029 7 C s 228 5.297034 9 C px 401 -5.291640 15 O s 45 5.106897 2 N py 132 4.877928 5 C py 287 -4.896989 11 C py 343 4.868927 13 O s 431 4.804503 16 N px Vector 141 Occ=0.000000D+00 E= 4.646196D-01 MO Center= -6.8D-02, -1.6D-01, 1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 13.077478 5 C py 286 -7.520397 11 C px 44 -7.459558 2 N px 316 -7.146126 12 N py 200 -6.160175 8 C py 104 5.930050 4 C pz 102 5.841923 4 C px 430 -5.832150 16 N s 343 5.683618 13 O s 46 -5.422864 2 N pz Vector 142 Occ=0.000000D+00 E= 4.738853D-01 MO Center= 4.3D-01, 5.1D-02, 2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 10.400011 15 O s 257 -9.401975 10 C px 169 9.337430 7 C s 546 -8.368042 23 H s 44 7.962415 2 N px 228 7.933272 9 C px 315 7.440293 12 N px 97 -6.280796 4 C s 102 -5.790648 4 C px 286 5.525626 11 C px Vector 143 Occ=0.000000D+00 E= 4.767442D-01 MO Center= -6.5D-03, -5.2D-01, -1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.770557 7 C s 43 10.326850 2 N s 130 -9.674109 5 C s 430 9.338025 16 N s 133 7.387244 5 C pz 252 -6.863095 10 C s 14 -6.539368 1 O s 45 -6.013728 2 N py 228 5.990383 9 C px 287 5.294577 11 C py Vector 144 Occ=0.000000D+00 E= 4.860092D-01 MO Center= -1.0D-01, 1.1D+00, 1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 10.317095 8 C px 200 -9.632888 8 C py 194 8.868439 8 C s 432 8.765897 16 N py 430 8.613808 16 N s 169 7.351803 7 C s 431 -7.260021 16 N px 228 -6.213663 9 C px 546 -5.491896 23 H s 133 5.312386 5 C pz Vector 145 Occ=0.000000D+00 E= 4.966614D-01 MO Center= 5.6D-01, 1.1D-01, 1.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 12.232541 11 C px 102 -10.011209 4 C px 257 -9.278082 10 C px 200 -8.399140 8 C py 229 8.051931 9 C py 258 -7.990708 10 C py 132 7.763355 5 C py 316 7.759008 12 N py 44 6.949068 2 N px 287 6.955985 11 C py Vector 146 Occ=0.000000D+00 E= 5.015706D-01 MO Center= 2.8D-01, 7.7D-02, 1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.338017 7 C s 314 14.517500 12 N s 130 -11.005070 5 C s 43 10.564271 2 N s 228 8.039997 9 C px 372 -8.021971 14 O s 133 7.679384 5 C pz 257 -7.295075 10 C px 343 -6.213509 13 O s 102 5.525041 4 C px Vector 147 Occ=0.000000D+00 E= 5.060674D-01 MO Center= 1.9D-01, -7.3D-01, -1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 24.482057 2 N s 314 13.347652 12 N s 257 -12.180622 10 C px 132 9.188046 5 C py 72 -8.571804 3 O s 229 8.522788 9 C py 287 8.519424 11 C py 315 7.901341 12 N px 343 -7.421520 13 O s 258 -7.275107 10 C py Vector 148 Occ=0.000000D+00 E= 5.155907D-01 MO Center= 3.8D-01, 3.6D-02, 3.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 23.795962 12 N s 169 20.406414 7 C s 430 -13.950620 16 N s 43 -13.644046 2 N s 257 -11.093616 10 C px 133 10.888009 5 C pz 200 9.711182 8 C py 130 -9.561678 5 C s 372 -8.773579 14 O s 459 8.031062 17 O s Vector 149 Occ=0.000000D+00 E= 5.305519D-01 MO Center= -1.1D+00, 8.3D-03, -2.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.334598 7 C s 430 15.851935 16 N s 199 14.608415 8 C px 200 -13.965013 8 C py 257 10.909677 10 C px 133 10.207822 5 C pz 431 -9.578490 16 N px 287 -8.991028 11 C py 432 8.801377 16 N py 228 -7.996731 9 C px Vector 150 Occ=0.000000D+00 E= 5.336134D-01 MO Center= 5.8D-01, -7.9D-01, 2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.998664 2 N s 72 -8.083853 3 O s 316 5.467336 12 N py 131 5.317685 5 C px 314 5.210540 12 N s 343 -5.113622 13 O s 286 5.020670 11 C px 169 -4.767014 7 C s 430 -4.529024 16 N s 223 4.338680 9 C s Vector 151 Occ=0.000000D+00 E= 5.386636D-01 MO Center= -3.3D-01, 9.7D-01, 1.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -14.809410 16 N s 43 14.190435 2 N s 132 8.730214 5 C py 488 8.048432 18 O s 14 -7.476183 1 O s 459 6.261882 17 O s 126 -5.442735 5 C s 169 5.224362 7 C s 402 4.022677 15 O px 372 -3.949179 14 O s Vector 152 Occ=0.000000D+00 E= 5.494998D-01 MO Center= -1.0D-01, -1.6D-01, 2.1D-04, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 24.427970 2 N s 314 -18.016009 12 N s 430 -17.867606 16 N s 169 16.635017 7 C s 257 13.395654 10 C px 103 12.611581 4 C py 372 12.337135 14 O s 102 11.909148 4 C px 401 10.915630 15 O s 14 -10.538316 1 O s Vector 153 Occ=0.000000D+00 E= 5.644783D-01 MO Center= 7.6D-01, 2.7D-01, 4.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 21.833465 12 N s 169 -15.583507 7 C s 430 -14.848007 16 N s 257 -12.994428 10 C px 343 -12.147817 13 O s 126 11.876739 5 C s 199 -9.442972 8 C px 133 -8.391498 5 C pz 102 -7.953110 4 C px 252 -7.272911 10 C s Vector 154 Occ=0.000000D+00 E= 5.711482D-01 MO Center= -6.7D-01, 4.1D-01, -6.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 21.784170 16 N s 488 -17.487242 18 O s 314 13.950801 12 N s 43 -11.390655 2 N s 169 -11.370539 7 C s 200 -10.600489 8 C py 281 -9.893043 11 C s 229 8.787659 9 C py 258 -7.841883 10 C py 257 -7.711511 10 C px Vector 155 Occ=0.000000D+00 E= 5.783696D-01 MO Center= -5.6D-01, -9.6D-01, -7.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 33.198831 2 N s 72 -17.117402 3 O s 103 15.022821 4 C py 102 11.730337 4 C px 281 -9.138234 11 C s 44 -8.727246 2 N px 287 -6.473967 11 C py 130 -6.212263 5 C s 488 5.836441 18 O s 227 -5.552228 9 C s Vector 156 Occ=0.000000D+00 E= 5.828598D-01 MO Center= -1.2D-01, 4.3D-01, -2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 26.928349 16 N s 199 14.866454 8 C px 200 -13.590822 8 C py 169 12.451903 7 C s 488 -11.331680 18 O s 257 9.783932 10 C px 130 -8.423905 5 C s 223 -8.078956 9 C s 431 -7.678664 16 N px 459 -6.327142 17 O s Vector 157 Occ=0.000000D+00 E= 5.913512D-01 MO Center= 3.7D-01, -2.0D-01, -1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 25.654818 16 N s 372 -12.587437 14 O s 459 -12.567227 17 O s 169 11.366782 7 C s 14 -11.203463 1 O s 72 10.324537 3 O s 316 -9.974498 12 N py 200 -9.819131 8 C py 343 9.798304 13 O s 126 -8.830607 5 C s Vector 158 Occ=0.000000D+00 E= 5.992557D-01 MO Center= -6.3D-01, 1.5D-01, -6.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.056457 7 C s 459 -20.826383 17 O s 133 15.132117 5 C pz 430 12.426279 16 N s 431 12.145759 16 N px 14 -11.529209 1 O s 432 10.505856 16 N py 488 10.530707 18 O s 257 -10.208536 10 C px 343 -9.618758 13 O s Vector 159 Occ=0.000000D+00 E= 6.028745D-01 MO Center= -6.6D-01, -2.9D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.688255 18 O s 72 9.872062 3 O s 430 -8.541376 16 N s 314 -6.220026 12 N s 431 5.922342 16 N px 194 5.853442 8 C s 43 -5.805675 2 N s 223 4.967961 9 C s 343 4.785120 13 O s 126 4.555784 5 C s Vector 160 Occ=0.000000D+00 E= 6.069984D-01 MO Center= 2.2D-01, -2.1D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.918579 7 C s 430 18.465820 16 N s 126 15.085553 5 C s 43 14.012157 2 N s 314 -13.270484 12 N s 130 -12.848165 5 C s 343 11.080349 13 O s 257 10.769214 10 C px 133 9.386180 5 C pz 199 9.390480 8 C px Vector 161 Occ=0.000000D+00 E= 6.159023D-01 MO Center= -5.3D-01, -3.9D-01, -9.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 12.836732 2 N px 132 -12.555757 5 C py 286 12.395531 11 C px 343 -11.428565 13 O s 169 10.838747 7 C s 316 10.848943 12 N py 14 -10.757355 1 O s 72 10.621379 3 O s 430 8.102118 16 N s 257 -7.368040 10 C px Vector 162 Occ=0.000000D+00 E= 6.214574D-01 MO Center= 6.8D-01, 1.7D-01, 4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 20.280035 12 N py 459 -19.214876 17 O s 372 19.021227 14 O s 343 -17.170809 13 O s 430 14.216509 16 N s 258 -11.590175 10 C py 200 -10.914298 8 C py 132 10.559935 5 C py 103 -10.490869 4 C py 14 9.919855 1 O s Vector 163 Occ=0.000000D+00 E= 6.380893D-01 MO Center= -4.5D-01, -9.9D-01, -4.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 19.171010 1 O s 44 -17.673481 2 N px 72 -17.728162 3 O s 45 8.460335 2 N py 132 8.416063 5 C py 286 -8.038289 11 C px 316 -7.950185 12 N py 430 -7.975226 16 N s 46 -7.353356 2 N pz 343 6.516519 13 O s Vector 164 Occ=0.000000D+00 E= 6.408110D-01 MO Center= -9.9D-02, -1.9D-01, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.228396 7 C s 72 -7.236336 3 O s 257 7.032536 10 C px 488 -6.595379 18 O s 430 6.376779 16 N s 43 6.336578 2 N s 199 5.897260 8 C px 126 -5.724429 5 C s 314 -5.568670 12 N s 223 5.468197 9 C s Vector 165 Occ=0.000000D+00 E= 6.456907D-01 MO Center= 2.0D-01, 3.3D-01, -7.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 16.861348 18 O s 459 -15.630348 17 O s 372 -14.373180 14 O s 431 12.365319 16 N px 316 -12.117525 12 N py 343 10.493672 13 O s 228 9.353586 9 C px 432 8.874194 16 N py 169 -8.004155 7 C s 433 7.439545 16 N pz Vector 166 Occ=0.000000D+00 E= 6.573838D-01 MO Center= 5.4D-02, -5.9D-01, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.383635 7 C s 72 -11.690191 3 O s 316 -10.394481 12 N py 43 10.330036 2 N s 133 10.258051 5 C pz 102 10.198920 4 C px 44 -9.989663 2 N px 372 -8.477294 14 O s 343 8.099035 13 O s 130 -7.899222 5 C s Vector 167 Occ=0.000000D+00 E= 6.644846D-01 MO Center= -1.0D+00, -2.2D-01, -1.3D+00, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.263580 7 C s 43 -9.634007 2 N s 430 -9.106602 16 N s 459 9.104399 17 O s 165 8.291659 7 C s 252 -7.254344 10 C s 103 -6.819991 4 C py 200 6.796134 8 C py 431 -5.459792 16 N px 194 5.354346 8 C s Vector 168 Occ=0.000000D+00 E= 6.663262D-01 MO Center= -1.0D+00, -2.2D-01, -5.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.004351 2 N s 97 -13.843398 4 C s 14 -10.722336 1 O s 488 -10.053765 18 O s 431 -8.714248 16 N px 459 8.702007 17 O s 44 7.480484 2 N px 132 -7.492284 5 C py 194 6.499740 8 C s 103 6.156785 4 C py Vector 169 Occ=0.000000D+00 E= 6.751107D-01 MO Center= -7.0D-01, 2.6D-01, -1.5D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.356323 7 C s 165 10.699314 7 C s 133 8.616304 5 C pz 223 -8.321392 9 C s 194 6.888222 8 C s 130 -6.853039 5 C s 459 6.546730 17 O s 431 -6.457760 16 N px 488 -5.933506 18 O s 14 5.130000 1 O s Vector 170 Occ=0.000000D+00 E= 6.772308D-01 MO Center= -6.4D-01, -1.4D-01, -1.1D+00, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.890345 7 C s 133 7.801156 5 C pz 130 -7.492517 5 C s 430 7.203043 16 N s 199 5.430604 8 C px 459 -5.115270 17 O s 72 -4.876234 3 O s 44 -4.803307 2 N px 165 4.812510 7 C s 194 -4.779269 8 C s Vector 171 Occ=0.000000D+00 E= 6.871667D-01 MO Center= 4.6D-01, 4.6D-01, -1.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -8.583350 10 C s 194 7.951887 8 C s 430 -7.692688 16 N s 314 5.689997 12 N s 131 4.209000 5 C px 126 -4.077862 5 C s 315 -4.030241 12 N px 223 3.401171 9 C s 281 -3.410820 11 C s 432 3.321834 16 N py Vector 172 Occ=0.000000D+00 E= 6.904689D-01 MO Center= -3.7D-01, 2.2D-01, -5.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 13.172324 16 N s 316 12.088945 12 N py 286 10.818456 11 C px 44 10.604923 2 N px 72 10.382334 3 O s 343 -10.124319 13 O s 488 -9.754801 18 O s 14 -8.367760 1 O s 199 7.750619 8 C px 372 7.431973 14 O s Vector 173 Occ=0.000000D+00 E= 6.946528D-01 MO Center= -4.0D-01, 7.2D-01, -4.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.477079 7 C s 130 -10.427645 5 C s 430 9.916743 16 N s 199 9.463737 8 C px 431 -9.074808 16 N px 488 -8.888683 18 O s 102 8.604891 4 C px 72 -8.342809 3 O s 314 8.314730 12 N s 133 7.600453 5 C pz Vector 174 Occ=0.000000D+00 E= 7.077060D-01 MO Center= 1.2D-02, 3.6D-01, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.692432 12 N s 126 6.896953 5 C s 252 -6.272828 10 C s 432 5.139554 16 N py 343 -5.004009 13 O s 194 4.962254 8 C s 229 4.545463 9 C py 43 -4.466940 2 N s 165 -4.152382 7 C s 459 -3.615982 17 O s Vector 175 Occ=0.000000D+00 E= 7.187000D-01 MO Center= -1.3D-01, 1.3D-01, -1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -9.739063 12 N s 257 9.058957 10 C px 252 8.949246 10 C s 194 8.257768 8 C s 132 7.561793 5 C py 199 6.976610 8 C px 372 6.477197 14 O s 228 -6.415925 9 C px 223 -6.301797 9 C s 126 -6.268117 5 C s Vector 176 Occ=0.000000D+00 E= 7.287778D-01 MO Center= -2.6D-01, -1.3D-01, -6.6D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.401020 7 C s 126 -14.488990 5 C s 130 -12.452081 5 C s 165 12.354690 7 C s 133 8.956087 5 C pz 97 8.335608 4 C s 102 7.912790 4 C px 316 -6.103201 12 N py 172 6.010208 7 C pz 314 -5.538597 12 N s Vector 177 Occ=0.000000D+00 E= 7.316693D-01 MO Center= 2.1D-01, 2.1D-01, 1.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.618859 12 N s 546 7.427736 23 H s 252 -7.260889 10 C s 459 -4.622326 17 O s 372 -4.492432 14 O s 401 -4.275271 15 O s 44 -3.823624 2 N px 343 -3.822937 13 O s 431 3.723719 16 N px 126 3.680736 5 C s Vector 178 Occ=0.000000D+00 E= 7.396374D-01 MO Center= -2.8D-01, -1.3D-01, -6.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.018007 7 C s 130 -11.193437 5 C s 43 9.845628 2 N s 133 9.179986 5 C pz 430 6.989723 16 N s 165 6.861188 7 C s 172 6.265663 7 C pz 198 -6.165095 8 C s 459 -5.667220 17 O s 316 5.591274 12 N py Vector 179 Occ=0.000000D+00 E= 7.481432D-01 MO Center= -1.7D-01, 1.7D-01, 2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.349128 5 C s 252 11.758980 10 C s 281 -9.167236 11 C s 131 -8.651452 5 C px 546 -7.660233 23 H s 314 -7.309405 12 N s 287 6.129573 11 C py 194 -5.952685 8 C s 343 5.722682 13 O s 430 5.729517 16 N s Vector 180 Occ=0.000000D+00 E= 7.590537D-01 MO Center= -3.1D-02, 8.3D-01, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 12.860560 23 H s 401 -10.240185 15 O s 200 10.027479 8 C py 223 8.611438 9 C s 169 6.523112 7 C s 316 -6.070347 12 N py 372 -5.284802 14 O s 130 -5.188714 5 C s 194 5.155412 8 C s 132 -5.078505 5 C py Vector 181 Occ=0.000000D+00 E= 7.695729D-01 MO Center= -1.1D+00, -1.1D-01, -1.7D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.115304 7 C s 165 10.899828 7 C s 130 -9.054081 5 C s 131 8.056831 5 C px 286 6.629315 11 C px 516 -5.615076 20 H s 257 -5.217245 10 C px 506 -5.231717 19 H s 172 4.637286 7 C pz 526 -4.659416 21 H s Vector 182 Occ=0.000000D+00 E= 7.801111D-01 MO Center= 4.8D-02, -7.7D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.171148 7 C s 130 -13.777960 5 C s 43 12.616367 2 N s 430 9.986309 16 N s 133 9.672067 5 C pz 287 -8.372185 11 C py 546 -7.467358 23 H s 102 6.965631 4 C px 536 -6.873606 22 H s 199 6.578458 8 C px Vector 183 Occ=0.000000D+00 E= 8.007487D-01 MO Center= 5.5D-02, -3.4D-01, 4.0D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.264776 9 C s 169 8.957760 7 C s 401 -6.619297 15 O s 131 -6.516324 5 C px 281 5.341319 11 C s 252 -5.065064 10 C s 133 4.692641 5 C pz 43 4.232505 2 N s 165 4.242747 7 C s 126 3.848107 5 C s Vector 184 Occ=0.000000D+00 E= 8.077024D-01 MO Center= 2.6D-01, -2.1D-01, 7.3D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.963916 7 C s 130 -15.803418 5 C s 43 12.625645 2 N s 102 10.822902 4 C px 133 10.630361 5 C pz 199 8.273543 8 C px 72 -6.735691 3 O s 281 -6.567079 11 C s 430 6.216933 16 N s 198 -6.059138 8 C s Vector 185 Occ=0.000000D+00 E= 8.110068D-01 MO Center= -1.2D-01, -4.7D-01, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.938588 4 C s 43 -13.950280 2 N s 430 12.857703 16 N s 252 -11.430093 10 C s 314 9.787374 12 N s 223 9.254257 9 C s 194 -8.964027 8 C s 401 -6.790641 15 O s 488 -6.389947 18 O s 546 6.417176 23 H s Vector 186 Occ=0.000000D+00 E= 8.272362D-01 MO Center= -2.4D-01, 3.1D-03, -2.0D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.543590 16 N s 169 12.524634 7 C s 165 9.896010 7 C s 194 -9.871628 8 C s 130 -7.944246 5 C s 199 6.688894 8 C px 102 5.591936 4 C px 223 4.796662 9 C s 133 4.554895 5 C pz 129 4.360424 5 C pz Vector 187 Occ=0.000000D+00 E= 8.375658D-01 MO Center= 4.6D-01, 2.8D-01, 5.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.327435 9 C s 310 -7.493261 12 N s 195 -6.592642 8 C px 430 -6.184840 16 N s 97 -6.118471 4 C s 194 -6.012129 8 C s 224 -5.383840 9 C px 229 5.129594 9 C py 165 4.735194 7 C s 169 -4.687982 7 C s Vector 188 Occ=0.000000D+00 E= 8.480359D-01 MO Center= 2.9D-01, -6.3D-01, 4.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 17.626654 10 C s 43 -12.233574 2 N s 130 11.673603 5 C s 169 -11.013214 7 C s 314 -9.679185 12 N s 281 -7.043980 11 C s 223 -6.958524 9 C s 97 6.700889 4 C s 165 -5.980151 7 C s 133 -5.738721 5 C pz Vector 189 Occ=0.000000D+00 E= 8.497685D-01 MO Center= 3.6D-01, 2.8D-01, 2.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 9.964583 7 C s 169 7.913872 7 C s 430 7.165279 16 N s 314 -5.987926 12 N s 546 5.823396 23 H s 130 -5.592656 5 C s 194 -5.509727 8 C s 199 5.438584 8 C px 401 -5.002141 15 O s 126 -4.860645 5 C s Vector 190 Occ=0.000000D+00 E= 8.682199D-01 MO Center= 6.0D-01, -2.9D-01, 2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.349441 9 C s 194 -9.719447 8 C s 39 -6.546980 2 N s 97 6.504307 4 C s 430 6.324295 16 N s 310 6.083043 12 N s 488 -4.852300 18 O s 281 -4.205283 11 C s 546 4.122155 23 H s 130 -3.926176 5 C s Vector 191 Occ=0.000000D+00 E= 8.712908D-01 MO Center= 1.7D-01, 8.0D-01, 1.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 7.588087 23 H s 401 -5.756123 15 O s 223 -5.427482 9 C s 165 5.246041 7 C s 314 5.003858 12 N s 194 -4.794731 8 C s 430 4.306340 16 N s 281 4.165988 11 C s 254 3.889465 10 C py 169 3.721959 7 C s Vector 192 Occ=0.000000D+00 E= 8.840538D-01 MO Center= -4.3D-01, -3.1D-01, -3.0D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.012773 4 C s 126 -11.739386 5 C s 169 10.874493 7 C s 165 10.470574 7 C s 223 -10.173710 9 C s 194 8.282832 8 C s 133 6.800200 5 C pz 43 -5.396380 2 N s 282 4.611209 11 C px 401 4.259279 15 O s Vector 193 Occ=0.000000D+00 E= 8.860389D-01 MO Center= -6.6D-01, 2.4D-01, -4.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 9.142020 7 C s 426 -8.804883 16 N s 43 7.542601 2 N s 252 6.771558 10 C s 130 -6.146060 5 C s 97 -5.405931 4 C s 126 -5.226894 5 C s 430 4.932715 16 N s 223 -4.839145 9 C s 194 4.221797 8 C s Vector 194 Occ=0.000000D+00 E= 8.925377D-01 MO Center= -1.7D-02, -2.4D-01, 2.0D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 7.949050 23 H s 98 -6.974870 4 C px 281 6.583760 11 C s 128 6.384296 5 C py 195 6.373435 8 C px 401 -6.030071 15 O s 430 5.910808 16 N s 223 -5.642221 9 C s 39 -5.610380 2 N s 426 5.300652 16 N s Vector 195 Occ=0.000000D+00 E= 9.065405D-01 MO Center= -3.6D-01, 1.7D-01, -1.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.805393 11 C s 97 -9.091004 4 C s 254 5.021071 10 C py 165 -4.769203 7 C s 426 -4.209842 16 N s 45 3.992987 2 N py 225 3.905838 9 C py 132 3.606687 5 C py 196 -3.541618 8 C py 224 -3.499914 9 C px Vector 196 Occ=0.000000D+00 E= 9.119536D-01 MO Center= 3.2D-01, 3.5D-01, 2.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.140372 11 C s 257 6.286068 10 C px 224 -6.203564 9 C px 254 5.905283 10 C py 252 -5.626744 10 C s 546 5.048071 23 H s 199 4.868432 8 C px 228 -4.807262 9 C px 283 4.376490 11 C py 126 4.095712 5 C s Vector 197 Occ=0.000000D+00 E= 9.206322D-01 MO Center= 6.3D-02, -1.5D-01, -5.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 22.762628 11 C s 252 -14.009509 10 C s 97 -11.168417 4 C s 98 -8.886860 4 C px 401 7.036082 15 O s 546 -7.021945 23 H s 430 -6.271269 16 N s 43 -6.229363 2 N s 102 -5.051179 4 C px 199 -4.710628 8 C px Vector 198 Occ=0.000000D+00 E= 9.325919D-01 MO Center= -5.0D-01, 5.3D-01, -4.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.750787 7 C s 194 -10.442564 8 C s 169 -9.541569 7 C s 223 8.811192 9 C s 401 -6.338560 15 O s 546 5.562175 23 H s 459 -5.088857 17 O s 130 4.644502 5 C s 97 -4.449273 4 C s 129 4.421962 5 C pz Vector 199 Occ=0.000000D+00 E= 9.591166D-01 MO Center= 5.3D-02, -2.0D-01, 2.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.619518 16 N s 39 5.509347 2 N s 401 -5.313097 15 O s 225 5.124877 9 C py 430 4.809620 16 N s 252 4.508815 10 C s 43 4.355991 2 N s 196 -3.935175 8 C py 253 -3.515887 10 C px 194 -3.363268 8 C s Vector 200 Occ=0.000000D+00 E= 9.673012D-01 MO Center= -1.3D-01, -4.4D-01, -3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.725636 7 C s 133 9.156534 5 C pz 39 7.080083 2 N s 130 -6.091532 5 C s 310 5.044347 12 N s 281 -4.977792 11 C s 401 -4.866774 15 O s 199 4.696106 8 C px 99 4.540489 4 C py 43 4.494973 2 N s Vector 201 Occ=0.000000D+00 E= 9.846952D-01 MO Center= 1.1D+00, -6.7D-02, 3.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.488656 7 C s 133 3.642902 5 C pz 259 3.406852 10 C pz 223 -3.278716 9 C s 317 -2.972684 12 N pz 316 -2.867179 12 N py 102 2.697643 4 C px 103 2.522035 4 C py 426 2.470174 16 N s 281 -2.257769 11 C s Vector 202 Occ=0.000000D+00 E= 9.909037D-01 MO Center= -1.0D+00, -4.5D-02, -6.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 -3.927900 8 C py 132 3.643815 5 C py 201 2.881211 8 C pz 104 -2.832857 4 C pz 401 2.691450 15 O s 252 -2.669886 10 C s 196 2.375488 8 C py 432 2.352880 16 N py 103 -2.272602 4 C py 546 -2.092803 23 H s Vector 203 Occ=0.000000D+00 E= 9.994932D-01 MO Center= -7.3D-01, -6.5D-02, -5.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.513420 10 C s 310 -4.241144 12 N s 254 4.039306 10 C py 201 3.968616 8 C pz 223 -3.945735 9 C s 104 -3.826853 4 C pz 257 3.577893 10 C px 102 3.346446 4 C px 286 -3.054302 11 C px 44 -3.025904 2 N px Vector 204 Occ=0.000000D+00 E= 1.015020D+00 MO Center= -2.8D-01, 3.0D-02, -5.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.032883 10 C s 225 5.840589 9 C py 401 -5.783438 15 O s 97 5.715759 4 C s 281 -5.096989 11 C s 430 5.035038 16 N s 310 -4.617904 12 N s 39 -4.184895 2 N s 196 -4.059731 8 C py 223 2.996089 9 C s Vector 205 Occ=0.000000D+00 E= 1.024031D+00 MO Center= 2.3D-02, -3.9D-01, -2.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.382229 8 C s 426 -6.573211 16 N s 314 -6.037602 12 N s 43 6.001217 2 N s 126 -5.534577 5 C s 310 -5.520474 12 N s 98 -4.322785 4 C px 281 4.333594 11 C s 132 4.282875 5 C py 253 4.288608 10 C px Vector 206 Occ=0.000000D+00 E= 1.033516D+00 MO Center= 6.2D-01, 1.5D-01, 2.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.258695 9 C s 254 -7.743755 10 C py 252 -7.477851 10 C s 126 -7.124484 5 C s 224 4.327050 9 C px 282 -3.953717 11 C px 431 3.681340 16 N px 401 -3.497639 15 O s 314 3.372376 12 N s 281 -3.315728 11 C s Vector 207 Occ=0.000000D+00 E= 1.048282D+00 MO Center= 1.4D+00, 2.4D-01, 4.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.623407 5 C s 310 -8.603414 12 N s 314 7.619104 12 N s 254 -5.439340 10 C py 165 -4.918760 7 C s 252 4.771596 10 C s 311 4.758625 12 N px 253 4.713246 10 C px 196 4.626999 8 C py 225 -4.468756 9 C py Vector 208 Occ=0.000000D+00 E= 1.049493D+00 MO Center= -1.1D+00, -8.1D-01, -6.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.651723 2 N s 126 9.916593 5 C s 39 -6.684001 2 N s 430 -5.496653 16 N s 99 -4.723261 4 C py 223 -4.722469 9 C s 14 -4.377691 1 O s 97 4.143358 4 C s 195 4.116868 8 C px 41 -3.675245 2 N py Vector 209 Occ=0.000000D+00 E= 1.058456D+00 MO Center= -1.5D-01, 4.0D-01, 3.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.592027 5 C s 252 -11.907126 10 C s 430 10.495027 16 N s 194 -7.975792 8 C s 225 -5.603306 9 C py 97 -5.449108 4 C s 459 -5.263844 17 O s 99 -4.837682 4 C py 228 4.708227 9 C px 223 4.496138 9 C s Vector 210 Occ=0.000000D+00 E= 1.070480D+00 MO Center= 9.1D-02, -2.5D-02, -1.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.508156 5 C s 281 -7.290714 11 C s 169 -7.245705 7 C s 165 -5.710193 7 C s 130 5.158703 5 C s 224 5.010457 9 C px 43 -4.656425 2 N s 97 -4.536303 4 C s 133 -4.454538 5 C pz 194 4.469370 8 C s Vector 211 Occ=0.000000D+00 E= 1.082598D+00 MO Center= 8.6D-02, 1.6D-01, -1.8D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.510670 8 C s 426 -7.592194 16 N s 165 5.939298 7 C s 223 -5.220229 9 C s 196 4.712653 8 C py 253 -4.564752 10 C px 169 4.434242 7 C s 126 -4.403598 5 C s 310 4.128480 12 N s 431 -4.020033 16 N px Vector 212 Occ=0.000000D+00 E= 1.106496D+00 MO Center= 3.1D-01, 1.1D+00, 1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.180285 5 C s 224 11.268805 9 C px 194 10.867754 8 C s 169 -8.171883 7 C s 426 -8.020407 16 N s 252 -7.714797 10 C s 196 7.444603 8 C py 254 -6.036629 10 C py 430 -5.627405 16 N s 165 -5.497963 7 C s Vector 213 Occ=0.000000D+00 E= 1.117034D+00 MO Center= 1.9D-01, -1.0D-01, 1.5D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.873990 11 C s 97 -6.241325 4 C s 310 -5.848319 12 N s 252 -5.687129 10 C s 253 5.511830 10 C px 43 5.345320 2 N s 194 -5.033590 8 C s 223 4.934139 9 C s 430 -4.602011 16 N s 165 4.351745 7 C s Vector 214 Occ=0.000000D+00 E= 1.124061D+00 MO Center= 1.5D-01, 4.1D-02, 4.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.054784 5 C s 169 -8.022171 7 C s 194 -7.711979 8 C s 43 -7.141106 2 N s 99 -6.228836 4 C py 254 5.010934 10 C py 130 4.919854 5 C s 283 4.719931 11 C py 224 -4.188668 9 C px 282 3.701349 11 C px Vector 215 Occ=0.000000D+00 E= 1.145103D+00 MO Center= -4.4D-01, -4.4D-01, -3.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.346940 9 C s 252 -10.491112 10 C s 126 -9.323239 5 C s 97 -9.108291 4 C s 281 8.751793 11 C s 253 8.693042 10 C px 430 6.788593 16 N s 43 -5.692143 2 N s 132 -5.333184 5 C py 39 5.281371 2 N s Vector 216 Occ=0.000000D+00 E= 1.154497D+00 MO Center= 4.4D-01, -1.3D-01, 5.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -11.585042 8 C s 126 11.047000 5 C s 97 -9.607678 4 C s 281 8.813962 11 C s 223 6.688939 9 C s 253 5.348644 10 C px 43 -4.831395 2 N s 282 -4.414384 11 C px 196 4.335847 8 C py 225 -3.967620 9 C py Vector 217 Occ=0.000000D+00 E= 1.160934D+00 MO Center= -4.1D-01, -4.4D-01, -4.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.767250 5 C s 310 8.773853 12 N s 252 -8.350072 10 C s 43 5.691594 2 N s 39 -5.517312 2 N s 196 5.453716 8 C py 253 -4.778451 10 C px 131 -4.444027 5 C px 99 -3.697545 4 C py 224 3.379835 9 C px Vector 218 Occ=0.000000D+00 E= 1.173235D+00 MO Center= -3.2D-01, -4.9D-02, -3.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.986446 5 C s 169 5.162912 7 C s 426 -5.164633 16 N s 194 -4.797523 8 C s 224 -4.648638 9 C px 310 -3.962348 12 N s 195 -3.914671 8 C px 200 2.803690 8 C py 132 -2.731651 5 C py 368 2.652913 14 O s Vector 219 Occ=0.000000D+00 E= 1.175097D+00 MO Center= 1.5D+00, -2.5D-01, 4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 8.082130 10 C s 343 -4.775175 13 O s 430 -4.753929 16 N s 311 3.491597 12 N px 314 3.296268 12 N s 372 -3.206093 14 O s 281 -3.088831 11 C s 286 2.665813 11 C px 310 2.494011 12 N s 488 2.470395 18 O s Vector 220 Occ=0.000000D+00 E= 1.185578D+00 MO Center= -3.9D-01, 9.7D-02, -4.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.328500 9 C s 281 11.513326 11 C s 252 -11.413132 10 C s 126 9.690017 5 C s 97 -9.558103 4 C s 165 9.250555 7 C s 253 7.938686 10 C px 225 -7.143298 9 C py 194 -6.719578 8 C s 169 6.542232 7 C s Vector 221 Occ=0.000000D+00 E= 1.187773D+00 MO Center= -4.5D-01, -3.2D-01, -2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.326066 16 N s 126 -6.517419 5 C s 39 5.517777 2 N s 195 5.183918 8 C px 127 -5.087437 5 C px 401 -4.802302 15 O s 196 -4.557607 8 C py 252 4.054693 10 C s 165 3.779904 7 C s 14 -3.539053 1 O s Vector 222 Occ=0.000000D+00 E= 1.192625D+00 MO Center= -6.0D-01, 1.2D+00, 6.3D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.535722 5 C s 97 -8.371248 4 C s 426 -7.138159 16 N s 459 6.782084 17 O s 281 5.225729 11 C s 99 -4.513752 4 C py 430 -4.320004 16 N s 252 -4.127615 10 C s 401 -4.012935 15 O s 127 3.940507 5 C px Vector 223 Occ=0.000000D+00 E= 1.199238D+00 MO Center= -7.4D-03, -1.6D+00, -9.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.101431 7 C s 165 4.807299 7 C s 194 -4.149998 8 C s 281 3.469682 11 C s 310 -3.446362 12 N s 126 -3.347583 5 C s 343 3.328078 13 O s 430 -3.326692 16 N s 223 3.309047 9 C s 43 3.119626 2 N s Vector 224 Occ=0.000000D+00 E= 1.206319D+00 MO Center= -1.8D-01, 6.4D-03, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.675235 11 C s 252 -7.340619 10 C s 223 6.796912 9 C s 253 5.367777 10 C px 194 -5.323661 8 C s 283 3.819571 11 C py 39 -3.382159 2 N s 225 -3.291373 9 C py 43 -3.242938 2 N s 126 2.844788 5 C s Vector 225 Occ=0.000000D+00 E= 1.209768D+00 MO Center= 6.2D-01, -1.3D+00, 5.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.841647 5 C s 97 -5.621312 4 C s 165 -3.724369 7 C s 43 -3.530748 2 N s 194 3.094129 8 C s 223 -2.945181 9 C s 169 -2.858282 7 C s 257 2.681066 10 C px 228 -2.556578 9 C px 286 -2.430782 11 C px Vector 226 Occ=0.000000D+00 E= 1.214065D+00 MO Center= 7.7D-02, 1.2D-01, 2.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.586865 7 C s 39 -6.386760 2 N s 426 5.885831 16 N s 165 5.349675 7 C s 99 -5.105282 4 C py 132 5.057249 5 C py 223 4.736251 9 C s 130 -4.400677 5 C s 281 4.368268 11 C s 133 4.253283 5 C pz Vector 227 Occ=0.000000D+00 E= 1.226933D+00 MO Center= -5.9D-01, -8.6D-01, -4.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.763131 2 N s 72 -7.996319 3 O s 39 6.774882 2 N s 165 -6.197688 7 C s 103 5.594184 4 C py 281 5.484810 11 C s 194 -5.345582 8 C s 287 -5.068452 11 C py 314 4.352713 12 N s 132 -4.061657 5 C py Vector 228 Occ=0.000000D+00 E= 1.228855D+00 MO Center= 5.4D-01, 1.2D+00, 3.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.647402 9 C s 252 -6.067339 10 C s 194 -5.198835 8 C s 253 4.854974 10 C px 126 4.830610 5 C s 310 -4.520072 12 N s 97 -4.262349 4 C s 225 -3.925912 9 C py 201 -3.572460 8 C pz 314 -3.241604 12 N s Vector 229 Occ=0.000000D+00 E= 1.232072D+00 MO Center= 1.0D+00, 3.9D-01, 2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.091978 7 C s 372 -4.992594 14 O s 169 4.257703 7 C s 194 3.716318 8 C s 316 -3.653294 12 N py 312 -3.485281 12 N py 426 -3.340704 16 N s 14 3.209726 1 O s 310 3.080952 12 N s 126 -2.989618 5 C s Vector 230 Occ=0.000000D+00 E= 1.238926D+00 MO Center= -6.7D-02, 8.2D-01, 2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 11.899858 16 N s 314 6.612599 12 N s 169 5.578534 7 C s 488 -5.513692 18 O s 200 -5.450912 8 C py 281 4.899813 11 C s 459 -4.421790 17 O s 343 -4.309394 13 O s 401 -3.977389 15 O s 126 3.946685 5 C s Vector 231 Occ=0.000000D+00 E= 1.241359D+00 MO Center= 6.3D-01, 4.4D-01, 3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 16.174457 10 C s 281 -10.953996 11 C s 283 -6.569664 11 C py 253 -6.279222 10 C px 39 6.000911 2 N s 225 4.895551 9 C py 99 4.656064 4 C py 546 -4.418341 23 H s 195 -4.127795 8 C px 169 3.902516 7 C s Vector 232 Occ=0.000000D+00 E= 1.249870D+00 MO Center= 3.8D-02, 2.7D-01, 9.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.948695 5 C s 281 6.504973 11 C s 97 -5.718600 4 C s 194 -5.101999 8 C s 99 -4.643342 4 C py 426 4.280866 16 N s 223 4.232628 9 C s 253 4.233921 10 C px 310 -3.881433 12 N s 132 3.524371 5 C py Vector 233 Occ=0.000000D+00 E= 1.257784D+00 MO Center= -6.5D-01, -5.2D-01, -3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.606879 8 C s 14 7.115776 1 O s 43 -6.920894 2 N s 97 6.564184 4 C s 281 -6.485242 11 C s 126 -5.855699 5 C s 252 -5.432799 10 C s 310 5.299004 12 N s 314 4.737189 12 N s 169 4.596186 7 C s Vector 234 Occ=0.000000D+00 E= 1.260915D+00 MO Center= 2.9D-01, 2.3D-01, -1.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.246394 9 C s 194 -11.165138 8 C s 169 -7.246359 7 C s 372 -5.524370 14 O s 97 -5.468833 4 C s 126 5.472334 5 C s 459 -5.238693 17 O s 253 5.123467 10 C px 165 -4.935023 7 C s 310 -4.896518 12 N s Vector 235 Occ=0.000000D+00 E= 1.264929D+00 MO Center= 7.0D-01, 1.3D-04, 6.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.200320 8 C s 314 7.719192 12 N s 372 -7.596003 14 O s 43 -7.004387 2 N s 223 -6.605379 9 C s 310 5.293740 12 N s 72 5.204854 3 O s 426 -4.291134 16 N s 224 3.996023 9 C px 257 -3.564051 10 C px Vector 236 Occ=0.000000D+00 E= 1.269639D+00 MO Center= -6.1D-01, 5.1D-01, 7.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -8.742619 18 O s 72 8.545005 3 O s 431 -6.280769 16 N px 44 6.044943 2 N px 169 -5.727103 7 C s 223 5.648978 9 C s 343 -5.208221 13 O s 372 5.136601 14 O s 316 5.090093 12 N py 14 -4.883932 1 O s Vector 237 Occ=0.000000D+00 E= 1.283014D+00 MO Center= -3.7D-01, -6.0D-01, -3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.707770 10 C s 430 7.361440 16 N s 169 6.698349 7 C s 223 -6.449391 9 C s 97 -6.172115 4 C s 195 5.664803 8 C px 488 -5.556316 18 O s 130 -5.422205 5 C s 199 5.218574 8 C px 426 5.145128 16 N s Vector 238 Occ=0.000000D+00 E= 1.288193D+00 MO Center= -4.5D-01, -3.9D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.988724 17 O s 43 8.277527 2 N s 39 8.026744 2 N s 488 -7.894752 18 O s 14 -7.447173 1 O s 372 -7.156144 14 O s 431 -6.891099 16 N px 343 6.389955 13 O s 252 6.299393 10 C s 316 -6.263588 12 N py Vector 239 Occ=0.000000D+00 E= 1.290607D+00 MO Center= -9.6D-02, -5.3D-01, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.748248 5 C s 314 6.948986 12 N s 43 -6.605810 2 N s 372 -6.089747 14 O s 459 5.912471 17 O s 194 -5.429056 8 C s 97 -5.193558 4 C s 432 -4.649856 16 N py 131 -4.509144 5 C px 252 4.425425 10 C s Vector 240 Occ=0.000000D+00 E= 1.298875D+00 MO Center= -2.2D-01, -2.7D-01, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 9.814663 12 N s 169 9.570890 7 C s 72 8.180308 3 O s 343 -7.358717 13 O s 97 6.929705 4 C s 281 -6.326946 11 C s 14 -6.184270 1 O s 44 5.763187 2 N px 488 5.418456 18 O s 310 5.140924 12 N s Vector 241 Occ=0.000000D+00 E= 1.302772D+00 MO Center= -5.6D-01, -6.9D-01, -5.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.209399 5 C s 165 -9.620166 7 C s 169 -8.811803 7 C s 314 -7.004666 12 N s 43 6.140585 2 N s 343 6.110756 13 O s 133 -4.425742 5 C pz 257 4.218045 10 C px 130 3.996234 5 C s 103 3.720816 4 C py Vector 242 Occ=0.000000D+00 E= 1.311840D+00 MO Center= 1.8D-01, 4.1D-01, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.703381 8 C s 281 -9.107121 11 C s 343 8.001993 13 O s 223 -7.427414 9 C s 252 5.884613 10 C s 314 -4.568517 12 N s 283 -4.428818 11 C py 316 -4.346953 12 N py 195 4.131299 8 C px 224 3.960053 9 C px Vector 243 Occ=0.000000D+00 E= 1.318745D+00 MO Center= -1.0D+00, 6.0D-01, -3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.174973 17 O s 488 -7.910624 18 O s 223 -7.232828 9 C s 126 -6.895216 5 C s 314 6.440301 12 N s 430 -6.194783 16 N s 397 5.054723 15 O s 97 4.842773 4 C s 257 -4.841371 10 C px 254 4.798626 10 C py Vector 244 Occ=0.000000D+00 E= 1.333676D+00 MO Center= 1.1D-01, 1.9D-01, -6.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 21.631066 11 C s 169 12.667363 7 C s 252 -8.527792 10 C s 72 7.693860 3 O s 343 7.552686 13 O s 314 -7.164383 12 N s 430 7.033762 16 N s 133 6.741692 5 C pz 223 -6.686281 9 C s 283 6.287852 11 C py Vector 245 Occ=0.000000D+00 E= 1.338864D+00 MO Center= 3.2D-01, 2.3D-02, 6.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 18.738926 4 C s 254 13.165737 10 C py 43 -12.467579 2 N s 282 9.345224 11 C px 224 -9.018495 9 C px 223 -8.840949 9 C s 14 7.648849 1 O s 194 -6.795665 8 C s 225 6.161623 9 C py 98 5.780888 4 C px Vector 246 Occ=0.000000D+00 E= 1.340973D+00 MO Center= -3.7D-01, -4.1D-01, -4.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.727439 7 C s 97 9.156004 4 C s 14 -8.068593 1 O s 43 7.617905 2 N s 133 6.585477 5 C pz 194 -6.086294 8 C s 252 -5.730815 10 C s 314 5.737488 12 N s 130 -5.531319 5 C s 39 -4.956260 2 N s Vector 247 Occ=0.000000D+00 E= 1.354443D+00 MO Center= 3.2D-02, 1.9D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -12.767992 16 N s 223 11.640982 9 C s 488 9.680400 18 O s 126 -9.284486 5 C s 252 7.340790 10 C s 372 6.601710 14 O s 281 -6.458338 11 C s 195 -6.352704 8 C px 316 5.404783 12 N py 455 -5.288064 17 O s Vector 248 Occ=0.000000D+00 E= 1.356411D+00 MO Center= -6.2D-01, -1.1D+00, -3.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.807662 2 N s 430 10.274974 16 N s 68 7.212911 3 O s 372 -7.125330 14 O s 14 -7.006917 1 O s 126 -6.997911 5 C s 459 -6.180988 17 O s 103 5.762172 4 C py 314 5.617805 12 N s 72 -4.866972 3 O s Vector 249 Occ=0.000000D+00 E= 1.368256D+00 MO Center= 6.1D-01, 1.5D-01, 3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.518623 1 O s 430 7.636150 16 N s 459 -7.406420 17 O s 98 7.055295 4 C px 252 -6.879203 10 C s 282 6.874458 11 C px 314 6.374466 12 N s 372 -6.344730 14 O s 126 6.107489 5 C s 195 -5.333708 8 C px Vector 250 Occ=0.000000D+00 E= 1.377087D+00 MO Center= -4.7D-01, 1.4D+00, -1.9D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.930547 16 N s 459 -12.326342 17 O s 169 11.004343 7 C s 43 8.929828 2 N s 126 -7.361428 5 C s 484 6.985949 18 O s 432 6.905163 16 N py 200 -6.605458 8 C py 199 6.572128 8 C px 130 -6.086247 5 C s Vector 251 Occ=0.000000D+00 E= 1.378513D+00 MO Center= 3.5D-01, 1.3D-02, 2.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.771863 11 C s 314 -9.138348 12 N s 343 8.400112 13 O s 43 -7.920646 2 N s 72 7.502680 3 O s 98 -6.997644 4 C px 97 -6.657624 4 C s 225 6.013241 9 C py 257 5.576984 10 C px 252 5.131972 10 C s Vector 252 Occ=0.000000D+00 E= 1.385800D+00 MO Center= -2.1D-01, -7.0D-01, -1.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.205283 4 C s 223 -10.209151 9 C s 281 -9.138895 11 C s 282 8.960130 11 C px 14 7.635173 1 O s 254 7.607450 10 C py 430 -7.492775 16 N s 252 -7.147243 10 C s 98 7.051652 4 C px 459 6.736537 17 O s Vector 253 Occ=0.000000D+00 E= 1.394293D+00 MO Center= 6.5D-01, 4.5D-01, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.942583 12 N s 343 -11.242775 13 O s 223 -8.112456 9 C s 339 7.019323 13 O s 488 -6.838731 18 O s 257 -5.848555 10 C px 430 5.450720 16 N s 316 4.576813 12 N py 254 -4.409558 10 C py 281 -4.346501 11 C s Vector 254 Occ=0.000000D+00 E= 1.404154D+00 MO Center= -2.1D-02, 6.0D-01, -3.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.253139 7 C s 97 12.470121 4 C s 314 -12.429742 12 N s 372 12.342427 14 O s 194 11.954407 8 C s 281 -10.400871 11 C s 126 -8.772790 5 C s 252 8.266536 10 C s 133 7.107860 5 C pz 130 -6.889187 5 C s Vector 255 Occ=0.000000D+00 E= 1.411546D+00 MO Center= -5.1D-01, 3.0D-01, -3.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.999524 17 O s 225 -8.001841 9 C py 223 7.900871 9 C s 126 7.326740 5 C s 132 -7.064574 5 C py 72 7.020705 3 O s 14 -6.745377 1 O s 44 6.591014 2 N px 252 -6.456882 10 C s 314 -5.836793 12 N s Vector 256 Occ=0.000000D+00 E= 1.422439D+00 MO Center= -5.0D-01, -5.8D-02, -3.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.337735 18 O s 97 9.757094 4 C s 43 -9.234391 2 N s 223 9.034178 9 C s 459 -8.406237 17 O s 431 7.687474 16 N px 165 -6.480939 7 C s 169 -6.344370 7 C s 372 5.987451 14 O s 316 5.787365 12 N py Vector 257 Occ=0.000000D+00 E= 1.428249D+00 MO Center= -4.7D-01, -8.3D-02, -2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -17.510537 4 C s 43 17.245233 2 N s 488 9.754423 18 O s 126 8.867314 5 C s 14 -7.626191 1 O s 397 7.592145 15 O s 430 -7.317097 16 N s 225 -6.153704 9 C py 169 5.938038 7 C s 223 5.929074 9 C s Vector 258 Occ=0.000000D+00 E= 1.433230D+00 MO Center= -3.7D-01, -6.0D-02, -3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 10.859528 17 O s 43 10.402907 2 N s 72 -9.446507 3 O s 488 -7.785711 18 O s 431 -6.138617 16 N px 68 5.393839 3 O s 281 -5.180144 11 C s 44 -4.959789 2 N px 455 -4.841896 17 O s 430 -4.730296 16 N s Vector 259 Occ=0.000000D+00 E= 1.436633D+00 MO Center= -3.3D-01, -7.1D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.804893 5 C s 194 -15.664176 8 C s 72 -11.546972 3 O s 14 10.725163 1 O s 314 -10.351656 12 N s 44 -9.129150 2 N px 257 6.838486 10 C px 99 -6.021432 4 C py 310 5.750556 12 N s 165 5.715679 7 C s Vector 260 Occ=0.000000D+00 E= 1.442572D+00 MO Center= -9.0D-01, -2.9D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.612157 16 N s 281 -12.057129 11 C s 72 9.586834 3 O s 488 -9.355818 18 O s 44 7.872424 2 N px 169 6.936898 7 C s 254 -6.859698 10 C py 194 -5.836198 8 C s 165 5.139471 7 C s 43 -5.043877 2 N s Vector 261 Occ=0.000000D+00 E= 1.449374D+00 MO Center= 3.6D-01, -6.5D-02, 5.2D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 10.946761 10 C py 281 7.973902 11 C s 194 -7.019055 8 C s 430 6.370129 16 N s 14 5.787879 1 O s 283 4.491493 11 C py 224 -3.803557 9 C px 72 -3.500746 3 O s 397 3.453274 15 O s 312 -3.298803 12 N py Vector 262 Occ=0.000000D+00 E= 1.454156D+00 MO Center= 5.5D-01, -1.1D-01, -2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 14.732476 14 O s 316 13.382219 12 N py 281 12.246722 11 C s 343 -11.474907 13 O s 430 8.320014 16 N s 223 -8.245801 9 C s 488 -7.371383 18 O s 194 6.792338 8 C s 368 -6.505926 14 O s 14 5.773945 1 O s Vector 263 Occ=0.000000D+00 E= 1.463703D+00 MO Center= -4.0D-01, -8.7D-02, -7.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.480750 7 C s 97 15.390418 4 C s 126 -13.883764 5 C s 194 13.802319 8 C s 165 11.601915 7 C s 130 -10.705306 5 C s 133 10.618246 5 C pz 314 9.956419 12 N s 372 -6.815140 14 O s 225 6.562831 9 C py Vector 264 Occ=0.000000D+00 E= 1.475967D+00 MO Center= 7.6D-01, 5.5D-02, 5.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 -12.613121 12 N py 343 12.329484 13 O s 194 11.737556 8 C s 430 -10.913159 16 N s 254 -9.052927 10 C py 223 8.763003 9 C s 372 -8.012111 14 O s 72 -7.566621 3 O s 286 -7.254570 11 C px 165 -7.193732 7 C s Vector 265 Occ=0.000000D+00 E= 1.487052D+00 MO Center= 9.5D-03, -4.8D-01, -3.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.736234 4 C s 281 -11.529875 11 C s 126 -10.767430 5 C s 194 9.635855 8 C s 169 -8.543522 7 C s 165 -6.812138 7 C s 314 6.803944 12 N s 282 6.523700 11 C px 223 -6.284756 9 C s 195 5.908520 8 C px Vector 266 Occ=0.000000D+00 E= 1.493359D+00 MO Center= 2.8D-01, 2.7D-01, 2.0D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.625767 9 C s 194 -7.807431 8 C s 97 -7.528965 4 C s 165 6.448977 7 C s 252 -5.029084 10 C s 225 -4.929606 9 C py 430 4.853743 16 N s 397 4.620585 15 O s 372 -4.552902 14 O s 368 4.119654 14 O s Vector 267 Occ=0.000000D+00 E= 1.496769D+00 MO Center= -3.4D-01, 1.6D-01, -7.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.276006 5 C s 254 -6.529294 10 C py 281 -6.369931 11 C s 169 -6.107698 7 C s 223 5.865357 9 C s 224 4.810584 9 C px 252 4.772680 10 C s 97 -4.729895 4 C s 426 -4.248119 16 N s 14 4.112531 1 O s Vector 268 Occ=0.000000D+00 E= 1.506577D+00 MO Center= -1.6D-01, -7.6D-01, -3.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.877792 5 C s 98 11.949807 4 C px 282 11.890121 11 C px 254 9.574239 10 C py 223 -9.420453 9 C s 281 -7.715187 11 C s 97 7.467261 4 C s 10 6.581297 1 O s 99 -6.318854 4 C py 14 -6.243784 1 O s Vector 269 Occ=0.000000D+00 E= 1.510328D+00 MO Center= -2.0D-01, 1.4D-01, -2.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 18.910683 4 C s 252 18.786109 10 C s 126 -17.640063 5 C s 281 -11.420157 11 C s 430 9.690042 16 N s 127 -7.949126 5 C px 223 -7.592303 9 C s 459 -7.442487 17 O s 225 6.919724 9 C py 253 -6.403903 10 C px Vector 270 Occ=0.000000D+00 E= 1.516954D+00 MO Center= 7.4D-02, -9.1D-01, -1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -11.588124 7 C s 72 10.768275 3 O s 43 -9.388782 2 N s 44 9.431388 2 N px 165 -8.623050 7 C s 102 -8.530437 4 C px 126 7.667359 5 C s 343 -7.501572 13 O s 316 7.159361 12 N py 254 6.774587 10 C py Vector 271 Occ=0.000000D+00 E= 1.526280D+00 MO Center= -1.5D-01, -4.8D-02, -8.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.652793 7 C s 430 8.504714 16 N s 459 -8.302708 17 O s 14 -5.607816 1 O s 432 5.250967 16 N py 43 5.120701 2 N s 194 -5.117826 8 C s 165 4.769971 7 C s 200 -4.604581 8 C py 130 -4.463123 5 C s Vector 272 Occ=0.000000D+00 E= 1.535490D+00 MO Center= -1.3D-01, 1.4D+00, 1.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 27.394676 9 C s 252 -19.293041 10 C s 281 10.930672 11 C s 194 -9.142594 8 C s 546 9.104709 23 H s 401 -7.935298 15 O s 488 -7.759162 18 O s 253 7.415425 10 C px 195 -7.255862 8 C px 455 -5.979065 17 O s Vector 273 Occ=0.000000D+00 E= 1.544008D+00 MO Center= -5.9D-01, 2.9D-01, -8.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 22.153275 5 C s 195 10.094173 8 C px 224 7.850525 9 C px 99 -6.857961 4 C py 98 6.534611 4 C px 223 -6.403424 9 C s 252 -6.027445 10 C s 197 5.899265 8 C pz 14 -5.628698 1 O s 43 5.552047 2 N s Vector 274 Occ=0.000000D+00 E= 1.547108D+00 MO Center= -9.1D-02, -3.6D-01, 5.0D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 22.118025 10 C s 281 -18.046592 11 C s 97 16.045134 4 C s 126 -14.524368 5 C s 98 7.624867 4 C px 169 7.206719 7 C s 283 -6.997158 11 C py 196 -5.824041 8 C py 484 5.451065 18 O s 253 -5.395587 10 C px Vector 275 Occ=0.000000D+00 E= 1.585208D+00 MO Center= -4.0D-01, 4.9D-01, -2.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -15.847174 9 C s 126 15.142005 5 C s 97 -12.930442 4 C s 194 10.670093 8 C s 281 9.518603 11 C s 99 -8.170998 4 C py 430 -6.840395 16 N s 195 5.879383 8 C px 165 5.286447 7 C s 283 5.256206 11 C py Vector 276 Occ=0.000000D+00 E= 1.591475D+00 MO Center= -3.4D-01, -3.0D-01, -5.7D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.056711 4 C s 194 12.007313 8 C s 223 -10.788660 9 C s 281 -10.212339 11 C s 282 6.422356 11 C px 165 -6.165752 7 C s 169 -6.110976 7 C s 98 6.056577 4 C px 130 5.046527 5 C s 430 -5.065962 16 N s Vector 277 Occ=0.000000D+00 E= 1.593860D+00 MO Center= 3.2D-01, -2.3D-01, 6.3D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 27.467486 11 C s 252 -18.821995 10 C s 165 -9.836238 7 C s 97 -9.171363 4 C s 254 8.995490 10 C py 283 7.979818 11 C py 169 -6.878659 7 C s 430 -6.272380 16 N s 39 -4.922633 2 N s 224 -4.656049 9 C px Vector 278 Occ=0.000000D+00 E= 1.601719D+00 MO Center= -4.5D-01, 1.7D-01, -3.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 25.141024 9 C s 126 23.447201 5 C s 194 -21.670835 8 C s 252 -19.859155 10 C s 169 -13.095104 7 C s 225 -10.838148 9 C py 43 -9.184489 2 N s 196 7.648044 8 C py 130 6.962899 5 C s 397 6.728022 15 O s Vector 279 Occ=0.000000D+00 E= 1.612277D+00 MO Center= 1.3D-01, 5.1D-01, 6.5D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -16.627344 9 C s 194 16.220756 8 C s 126 -12.263579 5 C s 252 9.408013 10 C s 165 -7.457602 7 C s 169 -7.076401 7 C s 224 6.331428 9 C px 195 6.216322 8 C px 397 -5.859211 15 O s 225 5.727019 9 C py Vector 280 Occ=0.000000D+00 E= 1.621334D+00 MO Center= -5.9D-01, 6.1D-01, -5.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.593998 11 C s 169 -11.379353 7 C s 126 9.764632 5 C s 194 -8.873719 8 C s 252 -8.840911 10 C s 97 -8.759571 4 C s 130 7.217968 5 C s 133 -4.902812 5 C pz 165 -4.178474 7 C s 99 -4.009060 4 C py Vector 281 Occ=0.000000D+00 E= 1.625382D+00 MO Center= -7.8D-01, -7.7D-01, -5.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.539336 5 C s 99 -7.776443 4 C py 223 -7.029608 9 C s 252 -6.850618 10 C s 283 6.396372 11 C py 254 6.160699 10 C py 165 5.858828 7 C s 281 5.534077 11 C s 129 5.298986 5 C pz 39 -5.150061 2 N s Vector 282 Occ=0.000000D+00 E= 1.637135D+00 MO Center= -5.2D-01, -3.0D-01, -3.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.969414 5 C s 430 -6.402650 16 N s 196 6.079118 8 C py 169 -5.654418 7 C s 426 -4.808364 16 N s 130 4.756438 5 C s 127 4.694147 5 C px 225 -4.535308 9 C py 165 -4.018747 7 C s 488 3.795464 18 O s Vector 283 Occ=0.000000D+00 E= 1.642957D+00 MO Center= -1.7D-01, -4.4D-01, -3.1D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.862542 5 C s 194 -13.193698 8 C s 223 11.528542 9 C s 252 -8.534088 10 C s 196 7.503882 8 C py 225 -6.045554 9 C py 426 -5.066315 16 N s 397 4.348077 15 O s 169 4.085854 7 C s 127 4.055997 5 C px Vector 284 Occ=0.000000D+00 E= 1.659980D+00 MO Center= -7.4D-01, -1.2D-01, -5.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.092014 5 C s 281 10.625026 11 C s 252 -9.804791 10 C s 169 8.861405 7 C s 194 -6.075028 8 C s 196 5.805518 8 C py 165 5.276709 7 C s 130 -5.051304 5 C s 314 4.340018 12 N s 128 4.235600 5 C py Vector 285 Occ=0.000000D+00 E= 1.668418D+00 MO Center= 1.6D+00, 4.4D-02, 4.7D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.828726 5 C s 128 4.856772 5 C py 223 -4.396006 9 C s 97 3.624568 4 C s 195 3.311100 8 C px 484 -3.248261 18 O s 196 3.155603 8 C py 43 -3.100839 2 N s 455 2.868554 17 O s 224 2.640085 9 C px Vector 286 Occ=0.000000D+00 E= 1.678459D+00 MO Center= 1.3D-01, 1.7D-01, -2.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.274767 4 C s 126 -7.304446 5 C s 43 -5.912078 2 N s 224 -5.879218 9 C px 129 -5.252211 5 C pz 195 -5.082336 8 C px 98 -5.050261 4 C px 128 3.450793 5 C py 93 -2.998787 4 C s 430 -2.993629 16 N s Vector 287 Occ=0.000000D+00 E= 1.685225D+00 MO Center= -2.6D-01, -3.9D-02, -3.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.103356 11 C s 223 -6.233339 9 C s 254 5.776769 10 C py 426 5.482853 16 N s 126 -4.715608 5 C s 39 -4.652316 2 N s 430 4.451663 16 N s 165 -4.404179 7 C s 252 4.390425 10 C s 310 -4.393738 12 N s Vector 288 Occ=0.000000D+00 E= 1.693481D+00 MO Center= -1.7D-01, 1.9D-01, -4.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.146557 5 C s 281 -7.054365 11 C s 165 -5.319253 7 C s 169 -4.897178 7 C s 122 -4.701103 5 C s 426 -4.648268 16 N s 430 4.194394 16 N s 310 4.146519 12 N s 145 -3.792580 5 C dzz 196 3.787170 8 C py Vector 289 Occ=0.000000D+00 E= 1.716502D+00 MO Center= -9.5D-01, -8.7D-02, -5.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.127608 8 C s 281 -9.633502 11 C s 97 8.025852 4 C s 426 -7.211354 16 N s 126 6.162084 5 C s 225 -4.816440 9 C py 98 4.620908 4 C px 252 4.263362 10 C s 196 3.975817 8 C py 43 -3.827935 2 N s Vector 290 Occ=0.000000D+00 E= 1.722756D+00 MO Center= -2.6D-01, -7.7D-01, -3.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.956002 9 C s 281 10.545784 11 C s 252 -8.494803 10 C s 225 -7.722209 9 C py 126 -7.489437 5 C s 426 -6.863489 16 N s 194 -6.268357 8 C s 196 4.900760 8 C py 195 -4.714635 8 C px 169 4.600271 7 C s Vector 291 Occ=0.000000D+00 E= 1.729067D+00 MO Center= -2.5D-01, -9.7D-01, -1.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.036182 5 C s 194 -13.243716 8 C s 223 9.909380 9 C s 97 -8.572327 4 C s 39 7.889181 2 N s 281 6.237473 11 C s 310 -5.839409 12 N s 252 -4.972246 10 C s 224 -4.799567 9 C px 253 4.758767 10 C px Vector 292 Occ=0.000000D+00 E= 1.745995D+00 MO Center= 3.5D-01, -6.4D-01, -1.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.533897 9 C s 194 -8.884280 8 C s 310 -8.447121 12 N s 253 6.840603 10 C px 126 -6.495611 5 C s 224 -6.422103 9 C px 195 -5.436155 8 C px 43 -4.755089 2 N s 225 -4.335413 9 C py 97 4.114595 4 C s Vector 293 Occ=0.000000D+00 E= 1.762180D+00 MO Center= -9.8D-01, -5.7D-02, -5.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 13.844685 10 C s 223 -10.056936 9 C s 225 7.895782 9 C py 194 7.814756 8 C s 98 -6.934015 4 C px 283 -6.879598 11 C py 397 -6.228386 15 O s 253 -6.133149 10 C px 99 5.280692 4 C py 196 -5.038497 8 C py Vector 294 Occ=0.000000D+00 E= 1.776579D+00 MO Center= -7.7D-01, -7.1D-02, -8.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 -7.347034 9 C py 254 -7.380691 10 C py 196 6.968364 8 C py 126 5.720168 5 C s 224 5.342519 9 C px 282 -5.181165 11 C px 223 5.060247 9 C s 194 -4.479307 8 C s 98 -4.290929 4 C px 197 4.029502 8 C pz Vector 295 Occ=0.000000D+00 E= 1.793032D+00 MO Center= 1.3D-01, 9.5D-01, 1.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.126478 4 C s 196 8.046182 8 C py 169 -7.593235 7 C s 281 -7.620424 11 C s 427 -6.488728 16 N px 430 -5.198268 16 N s 484 -4.774139 18 O s 225 -4.430417 9 C py 130 4.115463 5 C s 165 -4.088124 7 C s Vector 296 Occ=0.000000D+00 E= 1.805514D+00 MO Center= -5.0D-01, 1.2D-01, -3.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 22.195041 5 C s 122 -7.127111 5 C s 140 -5.093473 5 C dxx 281 -4.941149 11 C s 127 4.859776 5 C px 224 4.595647 9 C px 39 -4.224156 2 N s 196 4.055262 8 C py 145 -4.007199 5 C dzz 165 -3.773679 7 C s Vector 297 Occ=0.000000D+00 E= 1.820623D+00 MO Center= 1.3D-01, -2.6D-01, -1.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.310314 11 C s 310 -7.311533 12 N s 224 -5.643220 9 C px 253 5.615395 10 C px 195 -5.389686 8 C px 39 -4.764200 2 N s 196 -4.762280 8 C py 126 4.613732 5 C s 223 4.508405 9 C s 99 -4.256396 4 C py Vector 298 Occ=0.000000D+00 E= 1.826052D+00 MO Center= 1.0D+00, -1.6D-01, 2.7D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.978981 10 C s 126 -3.644870 5 C s 97 3.392044 4 C s 131 -3.070576 5 C px 165 -2.896739 7 C s 281 -2.793340 11 C s 254 -2.497794 10 C py 98 -2.425089 4 C px 282 -2.175763 11 C px 546 2.184773 23 H s Vector 299 Occ=0.000000D+00 E= 1.846874D+00 MO Center= -3.0D-01, 2.7D-01, -1.1D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.799811 9 C s 426 -7.920068 16 N s 195 -6.159611 8 C px 97 -5.988153 4 C s 225 -4.885038 9 C py 310 -4.558071 12 N s 196 4.316776 8 C py 428 3.751416 16 N py 253 3.507574 10 C px 397 3.468835 15 O s Vector 300 Occ=0.000000D+00 E= 1.857156D+00 MO Center= -1.1D+00, -3.5D-02, -1.1D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 15.017874 7 C s 126 -12.558647 5 C s 161 -7.448835 7 C s 223 5.764963 9 C s 182 -5.483591 7 C dyy 179 -4.840652 7 C dxx 122 4.689649 5 C s 102 4.143111 4 C px 168 4.085730 7 C pz 143 3.904298 5 C dyy Vector 301 Occ=0.000000D+00 E= 1.868488D+00 MO Center= -6.7D-01, 9.5D-02, -2.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.561619 10 C s 126 5.698019 5 C s 223 -5.602838 9 C s 225 5.044254 9 C py 97 3.774350 4 C s 281 -3.347310 11 C s 122 -3.244895 5 C s 196 -3.081219 8 C py 397 -2.948827 15 O s 140 -2.754273 5 C dxx Vector 302 Occ=0.000000D+00 E= 1.895195D+00 MO Center= 3.8D-01, -3.3D-01, 2.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.096939 5 C s 223 6.822052 9 C s 281 5.538206 11 C s 253 5.294271 10 C px 426 -4.568843 16 N s 310 -4.428149 12 N s 196 4.402926 8 C py 195 -4.230439 8 C px 311 4.024498 12 N px 428 3.836440 16 N py Vector 303 Occ=0.000000D+00 E= 1.919092D+00 MO Center= -1.1D+00, -3.8D-01, -7.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.385582 5 C s 223 9.186968 9 C s 194 -8.464891 8 C s 281 7.828840 11 C s 252 -7.133055 10 C s 253 5.592288 10 C px 165 -5.512496 7 C s 97 -5.318046 4 C s 225 -4.203613 9 C py 161 3.856444 7 C s Vector 304 Occ=0.000000D+00 E= 1.951638D+00 MO Center= -3.8D-02, -1.3D+00, -1.2D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 12.068830 10 C px 310 -10.726350 12 N s 194 -10.666729 8 C s 223 9.856114 9 C s 126 9.500580 5 C s 97 -7.922911 4 C s 39 7.521029 2 N s 99 7.390350 4 C py 225 -6.950567 9 C py 311 5.900653 12 N px Vector 305 Occ=0.000000D+00 E= 1.967766D+00 MO Center= 4.8D-01, -1.5D-01, 1.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.496291 5 C s 165 -4.510744 7 C s 310 -4.162036 12 N s 43 4.099220 2 N s 122 -4.112673 5 C s 39 -3.906818 2 N s 140 -3.902523 5 C dxx 430 3.834176 16 N s 97 -3.738844 4 C s 130 -3.383760 5 C s Vector 306 Occ=0.000000D+00 E= 1.982693D+00 MO Center= -1.8D-01, 5.1D-01, 4.2D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -10.753983 16 N s 196 9.850193 8 C py 252 -6.975552 10 C s 223 6.287875 9 C s 195 -6.157101 8 C px 428 5.904587 16 N py 427 -4.500816 16 N px 39 4.401329 2 N s 225 -4.250607 9 C py 281 3.818301 11 C s Vector 307 Occ=0.000000D+00 E= 2.001679D+00 MO Center= 1.5D+00, -5.4D-01, 5.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.505843 9 C s 426 -6.001462 16 N s 254 -5.656044 10 C py 39 -5.402536 2 N s 312 5.332862 12 N py 195 -4.720080 8 C px 310 -4.640692 12 N s 368 3.855220 14 O s 41 -3.236028 2 N py 98 -2.989337 4 C px Vector 308 Occ=0.000000D+00 E= 2.023688D+00 MO Center= 2.1D-01, -1.6D-02, 8.1D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -10.642480 16 N s 281 10.539019 11 C s 310 -9.508805 12 N s 253 6.462527 10 C px 126 -5.416179 5 C s 98 -4.427613 4 C px 196 4.255966 8 C py 430 3.841337 16 N s 128 3.758968 5 C py 225 -3.743523 9 C py Vector 309 Occ=0.000000D+00 E= 2.031187D+00 MO Center= 4.4D-01, -9.5D-01, 1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.585688 2 N s 426 -9.036862 16 N s 281 -8.887290 11 C s 223 8.697669 9 C s 254 -7.380123 10 C py 126 5.819806 5 C s 225 -5.545708 9 C py 310 5.418346 12 N s 43 -5.389565 2 N s 196 5.352619 8 C py Vector 310 Occ=0.000000D+00 E= 2.048967D+00 MO Center= -9.7D-01, -8.2D-01, -2.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.932648 2 N s 426 -8.425685 16 N s 281 8.282505 11 C s 98 -6.079823 4 C px 97 -5.317499 4 C s 99 5.206346 4 C py 196 5.157875 8 C py 282 -4.958850 11 C px 43 -4.873230 2 N s 40 4.218012 2 N px Vector 311 Occ=0.000000D+00 E= 2.057238D+00 MO Center= 1.5D-01, -4.6D-01, 8.2D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 15.359517 12 N s 39 -13.084563 2 N s 426 -10.387659 16 N s 253 -6.230443 10 C px 97 5.902400 4 C s 43 5.458832 2 N s 128 4.333839 5 C py 98 -4.306962 4 C px 169 4.188729 7 C s 311 -4.120025 12 N px Vector 312 Occ=0.000000D+00 E= 2.065262D+00 MO Center= -1.8D-01, 1.6D-01, 4.2D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.452465 9 C s 39 11.177944 2 N s 195 -10.801909 8 C px 99 6.067480 4 C py 43 -5.997684 2 N s 254 -5.507172 10 C py 194 -4.814278 8 C s 224 -4.814023 9 C px 310 -4.437394 12 N s 428 4.327449 16 N py Vector 313 Occ=0.000000D+00 E= 2.082298D+00 MO Center= -1.3D+00, 7.9D-01, -3.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 14.214163 16 N s 194 -9.460808 8 C s 281 8.824241 11 C s 128 8.471254 5 C py 98 -8.132965 4 C px 430 -5.954489 16 N s 282 -5.090751 11 C px 310 -4.622927 12 N s 253 4.100806 10 C px 100 -3.952483 4 C pz Vector 314 Occ=0.000000D+00 E= 2.091737D+00 MO Center= 2.1D-01, 1.2D-01, 1.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.449370 11 C s 254 7.820340 10 C py 310 7.540885 12 N s 98 -6.796889 4 C px 39 -5.476206 2 N s 283 5.219630 11 C py 196 -4.883683 8 C py 97 -4.844169 4 C s 99 -4.254956 4 C py 126 -4.039140 5 C s Vector 315 Occ=0.000000D+00 E= 2.109578D+00 MO Center= 7.3D-03, 1.0D+00, 2.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.173905 11 C s 98 -5.729097 4 C px 169 -5.020861 7 C s 195 -4.852914 8 C px 254 4.519405 10 C py 224 -4.417907 9 C px 196 -3.822609 8 C py 97 -3.625414 4 C s 126 -3.606406 5 C s 253 3.563828 10 C px Vector 316 Occ=0.000000D+00 E= 2.118440D+00 MO Center= -4.0D-01, 1.1D+00, 7.6D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 7.325011 5 C py 401 5.566223 15 O s 546 -5.425714 23 H s 97 5.002144 4 C s 254 -4.633409 10 C py 225 -4.467297 9 C py 196 4.323745 8 C py 194 -4.105574 8 C s 169 -3.315693 7 C s 99 3.245272 4 C py Vector 317 Occ=0.000000D+00 E= 2.144694D+00 MO Center= 3.6D-01, 8.3D-01, 2.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.426945 12 N s 196 4.368837 8 C py 252 -3.992679 10 C s 129 3.888378 5 C pz 225 -3.905401 9 C py 314 -3.544296 12 N s 39 3.257237 2 N s 130 2.958893 5 C s 430 -2.909473 16 N s 97 -2.822069 4 C s Vector 318 Occ=0.000000D+00 E= 2.150599D+00 MO Center= -4.8D-01, 5.2D-01, -9.9D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.655530 5 C s 310 10.107914 12 N s 196 8.290932 8 C py 169 7.501270 7 C s 99 -6.557893 4 C py 281 -6.021869 11 C s 223 -5.445739 9 C s 127 5.126608 5 C px 253 -5.039830 10 C px 426 -4.836521 16 N s Vector 319 Occ=0.000000D+00 E= 2.181585D+00 MO Center= 9.9D-01, -1.3D+00, 3.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.370877 10 C s 98 3.243502 4 C px 169 -3.250304 7 C s 298 2.683726 11 C dyy 126 2.565375 5 C s 194 -2.311148 8 C s 295 -2.251260 11 C dxx 112 2.238972 4 C dxy 269 2.167171 10 C dyy 281 -2.125019 11 C s Vector 320 Occ=0.000000D+00 E= 2.216121D+00 MO Center= 7.8D-01, 1.0D+00, 4.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.161331 11 C s 98 -3.668440 4 C px 282 -3.211980 11 C px 310 -3.067306 12 N s 97 -2.966291 4 C s 223 2.972640 9 C s 253 2.723400 10 C px 254 -2.307452 10 C py 39 -2.200546 2 N s 252 -1.853499 10 C s Vector 321 Occ=0.000000D+00 E= 2.221532D+00 MO Center= -7.4D-01, -2.1D+00, -2.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.869917 9 C s 281 -4.595044 11 C s 195 -4.082684 8 C px 426 -3.665855 16 N s 194 -3.579983 8 C s 196 3.033029 8 C py 254 -2.971437 10 C py 112 -2.492281 4 C dxy 225 -2.336518 9 C py 39 2.289543 2 N s Vector 322 Occ=0.000000D+00 E= 2.273391D+00 MO Center= 3.5D-01, -4.7D-01, 1.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.137237 11 C s 97 -5.372600 4 C s 535 5.087113 22 H s 296 5.018313 11 C dxy 39 -4.420063 2 N s 283 3.544846 11 C py 252 -3.468439 10 C s 298 -3.348984 11 C dyy 254 3.284733 10 C py 112 3.078360 4 C dxy Vector 323 Occ=0.000000D+00 E= 2.317013D+00 MO Center= -4.9D-01, 1.2D+00, 1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 16.148855 16 N s 126 -7.241871 5 C s 196 -6.776470 8 C py 401 -5.271755 15 O s 225 4.825821 9 C py 535 4.243599 22 H s 422 -3.922293 16 N s 546 3.708144 23 H s 266 3.593604 10 C dxx 296 3.519003 11 C dxy Vector 324 Occ=0.000000D+00 E= 2.331434D+00 MO Center= 6.5D-02, 2.1D-01, 2.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.090991 2 N s 310 3.247238 12 N s 238 -3.137045 9 C dxy 43 -2.614360 2 N s 169 -2.239906 7 C s 266 2.162962 10 C dxx 209 -1.978478 8 C dxy 225 1.943672 9 C py 130 1.846059 5 C s 240 -1.831807 9 C dyy Vector 325 Occ=0.000000D+00 E= 2.349479D+00 MO Center= 2.7D-01, 1.6D-01, 2.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 5.680920 16 N s 39 -4.336750 2 N s 535 -4.297795 22 H s 225 3.850646 9 C py 196 -3.710286 8 C py 298 3.185388 11 C dyy 401 -3.094977 15 O s 296 -2.982868 11 C dxy 43 -2.936978 2 N s 252 2.826843 10 C s Vector 326 Occ=0.000000D+00 E= 2.362909D+00 MO Center= 3.6D-01, 1.2D+00, 4.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.735289 2 N s 310 -2.014056 12 N s 169 1.807133 7 C s 238 -1.725286 9 C dxy 97 1.536789 4 C s 209 -1.503286 8 C dxy 328 -1.432145 12 N dyz 430 1.333200 16 N s 130 -1.148297 5 C s 281 -1.058798 11 C s Vector 327 Occ=0.000000D+00 E= 2.378391D+00 MO Center= -5.3D-01, -1.6D+00, -1.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.049917 7 C s 535 3.095802 22 H s 133 2.599196 5 C pz 43 2.578709 2 N s 426 2.537013 16 N s 130 -2.522937 5 C s 296 2.486960 11 C dxy 298 -2.306640 11 C dyy 266 2.031568 10 C dxx 112 1.918072 4 C dxy Vector 328 Occ=0.000000D+00 E= 2.423003D+00 MO Center= 1.1D+00, -8.3D-02, 4.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.688999 12 N s 281 -3.694739 11 C s 327 -3.248056 12 N dyy 324 -3.185463 12 N dxx 306 -2.819093 12 N s 314 2.698667 12 N s 253 -2.642909 10 C px 426 -2.472695 16 N s 43 -2.358110 2 N s 266 2.199290 10 C dxx Vector 329 Occ=0.000000D+00 E= 2.438007D+00 MO Center= 5.0D-01, -3.1D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.952847 2 N s 223 4.102522 9 C s 126 -2.674803 5 C s 310 -2.658663 12 N s 194 -2.638813 8 C s 99 2.376995 4 C py 53 -2.186688 2 N dxx 195 -1.866662 8 C px 430 1.760747 16 N s 254 -1.750628 10 C py Vector 330 Occ=0.000000D+00 E= 2.477486D+00 MO Center= -3.8D-01, 1.4D+00, 2.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 4.051618 17 O s 126 3.558349 5 C s 209 -3.143426 8 C dxy 223 3.042442 9 C s 238 -2.957557 9 C dxy 43 -2.551698 2 N s 440 -2.533602 16 N dxx 211 2.520750 8 C dyy 310 -2.528921 12 N s 399 -2.436322 15 O py Vector 331 Occ=0.000000D+00 E= 2.512756D+00 MO Center= 7.8D-01, 1.3D+00, 6.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 14.137840 15 O s 426 -7.312582 16 N s 225 -7.224104 9 C py 310 -5.373375 12 N s 196 5.283660 8 C py 252 -4.955097 10 C s 398 -4.948807 15 O px 240 -4.058498 9 C dyy 545 -3.821038 23 H s 430 3.428197 16 N s Vector 332 Occ=0.000000D+00 E= 2.561291D+00 MO Center= -6.4D-01, 1.2D+00, 5.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.131148 5 C s 455 -4.949806 17 O s 296 4.116091 11 C dxy 99 -3.873748 4 C py 194 -3.809823 8 C s 283 3.169104 11 C py 112 3.146459 4 C dxy 238 -3.124466 9 C dxy 484 -3.127908 18 O s 39 -3.059321 2 N s Vector 333 Occ=0.000000D+00 E= 2.598116D+00 MO Center= 5.2D-01, 1.7D-01, 3.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.855082 15 O s 225 -3.691614 9 C py 252 -2.924432 10 C s 310 -2.919741 12 N s 219 -2.883717 9 C s 368 2.897296 14 O s 545 -2.757989 23 H s 267 -2.572093 10 C dxy 398 -2.473832 15 O px 430 2.441080 16 N s Vector 334 Occ=0.000000D+00 E= 2.617691D+00 MO Center= 4.4D-01, 1.3D+00, 4.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 6.556229 9 C py 194 5.239484 8 C s 397 -5.194251 15 O s 223 -4.945621 9 C s 401 -4.672902 15 O s 195 4.151305 8 C px 455 4.103720 17 O s 430 4.066698 16 N s 399 3.912385 15 O py 252 3.704961 10 C s Vector 335 Occ=0.000000D+00 E= 2.634669D+00 MO Center= 6.6D-01, 5.2D-01, 4.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.639351 16 N s 455 6.387352 17 O s 339 -4.980536 13 O s 310 4.723145 12 N s 426 -3.802786 16 N s 428 -3.601110 16 N py 10 -3.388462 1 O s 195 3.218183 8 C px 43 -3.158138 2 N s 39 3.127159 2 N s Vector 336 Occ=0.000000D+00 E= 2.643678D+00 MO Center= -9.1D-01, -9.9D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.432360 2 N s 43 -5.985550 2 N s 68 -5.987025 3 O s 169 -5.331806 7 C s 10 -4.912303 1 O s 97 -3.515210 4 C s 69 -2.955950 3 O px 130 2.758589 5 C s 282 -2.418973 11 C px 126 2.312329 5 C s Vector 337 Occ=0.000000D+00 E= 2.657638D+00 MO Center= 7.0D-01, 4.9D-01, 5.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 5.488736 14 O s 455 4.029738 17 O s 484 -3.901022 18 O s 310 -3.808362 12 N s 314 3.516818 12 N s 428 -3.525389 16 N py 195 3.254729 8 C px 10 -3.159977 1 O s 427 -3.170153 16 N px 370 2.832651 14 O py Vector 338 Occ=0.000000D+00 E= 2.665089D+00 MO Center= 7.4D-01, 1.9D-01, 3.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.615503 13 O s 312 -5.525299 12 N py 68 -4.780766 3 O s 484 3.983958 18 O s 368 -3.946944 14 O s 128 -3.592469 5 C py 426 -3.156747 16 N s 40 -3.034813 2 N px 39 3.013826 2 N s 132 -2.838944 5 C py Vector 339 Occ=0.000000D+00 E= 2.691795D+00 MO Center= -3.0D-01, 8.4D-01, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.787766 9 C s 484 7.532790 18 O s 195 -7.068621 8 C px 426 -5.802751 16 N s 368 5.586311 14 O s 427 5.299801 16 N px 254 -5.237505 10 C py 312 5.226715 12 N py 169 4.930365 7 C s 455 -4.444472 17 O s Vector 340 Occ=0.000000D+00 E= 2.697513D+00 MO Center= -2.2D-01, -2.2D+00, -1.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.174369 1 O s 281 -7.946740 11 C s 68 -7.259670 3 O s 40 -7.122629 2 N px 98 6.511803 4 C px 312 4.679009 12 N py 41 4.494202 2 N py 126 4.383877 5 C s 339 -4.118911 13 O s 368 3.889396 14 O s Vector 341 Occ=0.000000D+00 E= 2.720924D+00 MO Center= -6.3D-01, 6.2D-01, -1.6D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.898978 8 C s 430 -7.375164 16 N s 126 -5.080658 5 C s 484 -4.538429 18 O s 97 4.098226 4 C s 296 4.021015 11 C dxy 459 3.896706 17 O s 546 -3.582650 23 H s 314 3.382327 12 N s 112 3.351307 4 C dxy Vector 342 Occ=0.000000D+00 E= 2.790602D+00 MO Center= -6.0D-02, 1.1D+00, 7.0D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -5.211871 9 C s 238 -5.130197 9 C dxy 281 -5.124177 11 C s 97 4.776646 4 C s 314 4.303342 12 N s 209 -4.050752 8 C dxy 257 -3.862287 10 C px 252 3.184609 10 C s 195 3.156025 8 C px 372 -3.056139 14 O s Vector 343 Occ=0.000000D+00 E= 2.805569D+00 MO Center= -5.7D-01, -2.0D+00, -1.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.882103 2 N s 281 -5.204115 11 C s 39 4.219634 2 N s 430 -3.829741 16 N s 72 -3.488554 3 O s 14 -3.046268 1 O s 98 2.791524 4 C px 283 -2.718754 11 C py 128 -2.694488 5 C py 112 2.429105 4 C dxy Vector 344 Occ=0.000000D+00 E= 2.837738D+00 MO Center= 1.8D+00, 1.3D-01, 6.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.941809 12 N s 310 5.399752 12 N s 430 -4.240033 16 N s 426 -3.904546 16 N s 223 -3.863095 9 C s 97 3.793076 4 C s 253 -3.465256 10 C px 282 3.367988 11 C px 372 -3.329403 14 O s 43 -2.952747 2 N s Vector 345 Occ=0.000000D+00 E= 2.858066D+00 MO Center= 7.0D-01, 3.9D-02, 2.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.960651 9 C s 97 -4.819487 4 C s 267 -4.233220 10 C dxy 169 -3.932911 7 C s 314 -3.577857 12 N s 194 -3.503386 8 C s 310 -3.516585 12 N s 219 -3.328405 9 C s 39 3.226091 2 N s 430 -3.148608 16 N s Vector 346 Occ=0.000000D+00 E= 2.902885D+00 MO Center= -3.6D-01, -1.5D-01, -2.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.237596 7 C s 43 5.793998 2 N s 130 -5.007274 5 C s 397 4.881717 15 O s 133 4.206141 5 C pz 102 4.153401 4 C px 39 4.129203 2 N s 281 -4.060881 11 C s 72 -3.850070 3 O s 225 -3.733942 9 C py Vector 347 Occ=0.000000D+00 E= 2.931591D+00 MO Center= -7.6D-01, 9.5D-01, -4.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.186099 5 C s 169 5.213641 7 C s 426 5.177990 16 N s 397 -4.575663 15 O s 430 3.707091 16 N s 133 3.279541 5 C pz 130 -2.975413 5 C s 223 -2.836233 9 C s 545 2.623412 23 H s 488 -2.578109 18 O s Vector 348 Occ=0.000000D+00 E= 2.951681D+00 MO Center= 4.8D-03, 8.9D-03, -2.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.038054 5 C s 169 -4.421486 7 C s 224 4.431757 9 C px 430 -4.102513 16 N s 281 -3.558327 11 C s 397 3.539403 15 O s 195 3.460960 8 C px 199 -3.265466 8 C px 130 2.822656 5 C s 133 -2.807349 5 C pz Vector 349 Occ=0.000000D+00 E= 2.981748D+00 MO Center= -3.0D-01, -2.1D-01, -7.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.113048 5 C s 281 -7.284499 11 C s 98 5.795807 4 C px 194 -5.757735 8 C s 196 4.948791 8 C py 169 -3.823414 7 C s 282 3.834792 11 C px 430 -3.338307 16 N s 130 3.058387 5 C s 197 2.943485 8 C pz Vector 350 Occ=0.000000D+00 E= 3.015927D+00 MO Center= 1.8D-01, 1.3D-01, -2.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.136782 5 C s 223 -4.295737 9 C s 98 3.378559 4 C px 43 -3.253429 2 N s 195 3.109182 8 C px 397 2.942505 15 O s 97 -2.359297 4 C s 130 2.271730 5 C s 282 2.229193 11 C px 254 2.173131 10 C py Vector 351 Occ=0.000000D+00 E= 3.028299D+00 MO Center= 1.0D-02, -2.2D-01, -4.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.239500 4 C s 281 -5.924284 11 C s 126 -5.819838 5 C s 252 4.377080 10 C s 430 3.449192 16 N s 132 -3.186832 5 C py 253 -3.122708 10 C px 310 2.746985 12 N s 426 2.493610 16 N s 223 -2.402672 9 C s Vector 352 Occ=0.000000D+00 E= 3.041830D+00 MO Center= -2.5D-01, 1.1D+00, -2.9D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.765796 9 C s 546 -4.570005 23 H s 430 3.778661 16 N s 545 2.600816 23 H s 254 -2.215694 10 C py 99 2.183864 4 C py 128 2.171110 5 C py 455 -1.907103 17 O s 310 -1.859817 12 N s 488 -1.744493 18 O s Vector 353 Occ=0.000000D+00 E= 3.050938D+00 MO Center= 3.4D-02, 6.4D-01, 6.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.099347 11 C s 546 3.818812 23 H s 132 -3.286215 5 C py 283 3.172451 11 C py 254 3.019771 10 C py 39 -2.610785 2 N s 98 -2.460498 4 C px 224 -2.337244 9 C px 432 -2.290309 16 N py 545 -2.228130 23 H s Vector 354 Occ=0.000000D+00 E= 3.073924D+00 MO Center= -4.4D-01, 1.1D-02, -1.2D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.927444 7 C s 126 -7.323362 5 C s 194 5.421891 8 C s 281 5.055481 11 C s 130 -4.333376 5 C s 98 -3.775068 4 C px 43 3.438678 2 N s 515 3.411718 20 H s 430 3.197801 16 N s 122 3.152386 5 C s Vector 355 Occ=0.000000D+00 E= 3.141499D+00 MO Center= -1.2D-01, 1.7D-01, -1.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.130163 9 C s 281 4.432776 11 C s 252 -3.519366 10 C s 14 -3.221333 1 O s 97 -2.969853 4 C s 147 2.836130 6 H s 253 2.785394 10 C px 286 2.490915 11 C px 44 2.350403 2 N px 254 -2.186160 10 C py Vector 356 Occ=0.000000D+00 E= 3.161387D+00 MO Center= -2.3D-01, -2.9D-01, -3.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.998193 4 C s 281 -3.617597 11 C s 194 3.175265 8 C s 372 3.010457 14 O s 316 2.719411 12 N py 535 -2.425455 22 H s 310 2.338028 12 N s 147 -2.323519 6 H s 253 -2.038349 10 C px 277 1.995993 11 C s Vector 357 Occ=0.000000D+00 E= 3.185274D+00 MO Center= 7.0D-02, -9.5D-02, -1.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.815029 11 C s 316 -2.193804 12 N py 254 2.076154 10 C py 126 -1.912944 5 C s 343 1.783874 13 O s 252 -1.706687 10 C s 283 1.672397 11 C py 372 -1.627383 14 O s 224 -1.535337 9 C px 515 -1.517940 20 H s Vector 358 Occ=0.000000D+00 E= 3.210971D+00 MO Center= -4.4D-01, -1.3D-01, -4.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.926458 5 C s 97 -8.408080 4 C s 194 -7.320013 8 C s 252 -6.792403 10 C s 281 6.526401 11 C s 223 4.053212 9 C s 283 4.041047 11 C py 165 3.593477 7 C s 99 -3.519694 4 C py 14 -3.494886 1 O s Vector 359 Occ=0.000000D+00 E= 3.293162D+00 MO Center= -9.4D-01, -1.2D-02, -1.0D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.374857 11 C s 430 -4.139336 16 N s 147 -3.121664 6 H s 252 -3.095829 10 C s 455 -2.852286 17 O s 223 2.711057 9 C s 165 -2.554091 7 C s 127 -2.504283 5 C px 169 -2.461390 7 C s 199 -2.459689 8 C px Vector 360 Occ=0.000000D+00 E= 3.304780D+00 MO Center= -7.1D-01, 3.9D-01, -9.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.164385 16 N s 126 5.633718 5 C s 455 3.698234 17 O s 459 -3.627590 17 O s 488 -3.143565 18 O s 200 -3.113426 8 C py 426 -2.398889 16 N s 165 -2.344808 7 C s 97 -2.330386 4 C s 196 2.338295 8 C py Vector 361 Occ=0.000000D+00 E= 3.306915D+00 MO Center= -2.8D-01, -6.5D-01, -5.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.135196 5 C s 43 6.035126 2 N s 165 -4.282095 7 C s 72 -3.901724 3 O s 10 3.129774 1 O s 397 2.756323 15 O s 314 2.580857 12 N s 14 -2.475057 1 O s 515 2.410011 20 H s 287 -2.292711 11 C py Vector 362 Occ=0.000000D+00 E= 3.340041D+00 MO Center= -5.2D-01, 7.4D-01, -5.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.055026 16 N s 455 5.944606 17 O s 343 5.864498 13 O s 459 -5.886793 17 O s 126 4.838610 5 C s 314 -3.564639 12 N s 316 -3.444649 12 N py 339 -3.312129 13 O s 14 -2.721410 1 O s 372 -2.467639 14 O s Vector 363 Occ=0.000000D+00 E= 3.342991D+00 MO Center= 4.3D-01, -8.3D-01, -8.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.100051 2 N s 314 -8.582740 12 N s 14 -6.652094 1 O s 10 6.133046 1 O s 343 5.615194 13 O s 339 -4.603791 13 O s 368 -3.686439 14 O s 372 3.453219 14 O s 72 -3.128515 3 O s 459 -3.071430 17 O s Vector 364 Occ=0.000000D+00 E= 3.372997D+00 MO Center= -2.6D-01, 2.0D-01, -2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.503799 3 O s 459 7.257581 17 O s 455 -6.546651 17 O s 343 6.194595 13 O s 68 -6.092026 3 O s 314 -5.811633 12 N s 430 -5.617619 16 N s 339 -4.892416 13 O s 43 -4.029725 2 N s 44 3.429788 2 N px Vector 365 Occ=0.000000D+00 E= 3.390218D+00 MO Center= -2.9D-01, -1.1D+00, -1.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.182953 1 O s 72 -9.060573 3 O s 44 -6.482854 2 N px 10 -6.079325 1 O s 488 -6.042067 18 O s 68 5.837111 3 O s 459 5.800364 17 O s 126 4.865324 5 C s 169 -4.778694 7 C s 45 4.153846 2 N py Vector 366 Occ=0.000000D+00 E= 3.394766D+00 MO Center= -1.1D+00, 3.4D-01, -3.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.219977 18 O s 72 -8.718491 3 O s 484 -8.269715 18 O s 68 6.784656 3 O s 430 -6.420378 16 N s 43 5.188233 2 N s 44 -5.105567 2 N px 397 -5.000398 15 O s 431 4.967901 16 N px 14 4.437908 1 O s Vector 367 Occ=0.000000D+00 E= 3.401014D+00 MO Center= 1.3D+00, 2.9D-01, 5.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 12.167519 13 O s 372 -9.741852 14 O s 316 -9.291971 12 N py 339 -8.949905 13 O s 488 8.339364 18 O s 368 6.415098 14 O s 14 6.309647 1 O s 484 -6.062881 18 O s 459 -5.845112 17 O s 10 -4.987739 1 O s Vector 368 Occ=0.000000D+00 E= 3.410016D+00 MO Center= 7.2D-01, -4.5D-01, 2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.219238 5 C s 372 9.284334 14 O s 368 -8.115527 14 O s 314 -7.229199 12 N s 484 -6.249496 18 O s 488 5.801853 18 O s 72 5.622988 3 O s 281 5.257071 11 C s 316 4.558260 12 N py 196 4.213901 8 C py Vector 369 Occ=0.000000D+00 E= 3.418718D+00 MO Center= -2.0D-01, -3.3D-01, -1.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.829464 17 O s 455 -5.790254 17 O s 430 -5.661252 16 N s 343 4.983887 13 O s 72 -4.677184 3 O s 316 -4.674471 12 N py 372 -4.593743 14 O s 488 -4.165698 18 O s 432 -4.022740 16 N py 169 -3.977971 7 C s Vector 370 Occ=0.000000D+00 E= 3.440560D+00 MO Center= 2.5D-01, 3.9D-01, 2.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 4.218048 13 O s 223 4.055488 9 C s 459 3.478614 17 O s 314 -3.447288 12 N s 397 3.375039 15 O s 339 -3.243231 13 O s 43 3.152738 2 N s 225 -3.167832 9 C py 132 -3.059962 5 C py 126 -2.997782 5 C s Vector 371 Occ=0.000000D+00 E= 3.445316D+00 MO Center= 2.5D-01, -7.5D-01, 9.8D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.205805 1 O s 281 6.187454 11 C s 372 5.838446 14 O s 10 -5.676226 1 O s 43 -5.570891 2 N s 314 -5.181453 12 N s 103 -3.736067 4 C py 368 -3.670190 14 O s 97 -3.530017 4 C s 316 3.253665 12 N py Vector 372 Occ=0.000000D+00 E= 3.470599D+00 MO Center= 2.6D-01, 3.1D-01, 8.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 10.019062 15 O s 194 -7.912791 8 C s 225 -5.379257 9 C py 281 5.388731 11 C s 252 -5.268591 10 C s 430 4.767625 16 N s 223 4.724056 9 C s 43 -4.026752 2 N s 196 3.962799 8 C py 459 -3.839712 17 O s Vector 373 Occ=0.000000D+00 E= 3.483091D+00 MO Center= 6.3D-01, -6.0D-02, 1.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.722059 5 C s 314 5.333319 12 N s 252 -4.998690 10 C s 459 -4.603272 17 O s 196 4.452878 8 C py 343 -4.467710 13 O s 194 -3.995778 8 C s 397 3.823526 15 O s 455 3.702351 17 O s 484 -3.422605 18 O s Vector 374 Occ=0.000000D+00 E= 3.504158D+00 MO Center= -2.4D-01, -4.1D-01, -3.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.041461 4 C s 281 -6.544306 11 C s 252 6.009659 10 C s 283 -4.781378 11 C py 99 4.492512 4 C py 430 -4.488086 16 N s 254 -3.498213 10 C py 43 -3.370006 2 N s 397 -3.306169 15 O s 253 -2.988709 10 C px Vector 375 Occ=0.000000D+00 E= 3.510516D+00 MO Center= -1.6D-01, 7.9D-02, -1.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.673580 16 N s 372 3.895621 14 O s 488 -3.691707 18 O s 43 -3.672800 2 N s 397 -3.502218 15 O s 223 -3.391901 9 C s 14 3.239727 1 O s 195 3.233523 8 C px 200 -3.162647 8 C py 426 2.945106 16 N s Vector 376 Occ=0.000000D+00 E= 3.539390D+00 MO Center= -1.7D-01, -2.7D-02, -3.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.383198 5 C s 165 -8.325004 7 C s 169 -8.109468 7 C s 281 -6.364846 11 C s 223 -4.174341 9 C s 130 4.054692 5 C s 133 -3.005434 5 C pz 168 -2.778534 7 C pz 430 -2.502418 16 N s 122 -2.453505 5 C s Vector 377 Occ=0.000000D+00 E= 3.563574D+00 MO Center= -4.0D-01, 1.7D-02, -3.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.338951 2 N s 281 -5.790800 11 C s 169 5.682537 7 C s 126 -5.278482 5 C s 165 4.673417 7 C s 223 3.748616 9 C s 130 -2.967247 5 C s 283 -2.925271 11 C py 314 2.812324 12 N s 102 2.639768 4 C px Vector 378 Occ=0.000000D+00 E= 3.584717D+00 MO Center= -1.8D-01, 8.9D-02, -5.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -6.609826 7 C s 126 6.343028 5 C s 165 -5.640810 7 C s 194 -4.965406 8 C s 223 4.664556 9 C s 397 3.829977 15 O s 97 -3.386168 4 C s 225 -3.274151 9 C py 253 2.929478 10 C px 168 -2.771517 7 C pz Vector 379 Occ=0.000000D+00 E= 3.607343D+00 MO Center= -2.2D-02, -3.1D-01, -1.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.068769 5 C s 252 -11.214976 10 C s 97 -7.826528 4 C s 169 -6.702744 7 C s 281 5.466801 11 C s 253 4.864929 10 C px 225 -4.804954 9 C py 283 4.762656 11 C py 430 -4.392791 16 N s 196 3.976633 8 C py Vector 380 Occ=0.000000D+00 E= 3.630489D+00 MO Center= 1.1D-01, -2.0D-01, -2.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.746792 5 C s 252 -5.619541 10 C s 169 -4.882128 7 C s 430 -3.837507 16 N s 196 3.550537 8 C py 43 -3.372262 2 N s 314 3.098671 12 N s 127 2.660309 5 C px 130 2.544408 5 C s 99 -2.401365 4 C py Vector 381 Occ=0.000000D+00 E= 3.642813D+00 MO Center= 1.9D-01, -3.4D-02, -1.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -3.630288 8 C s 128 3.325868 5 C py 97 2.569699 4 C s 430 2.520105 16 N s 126 -2.173642 5 C s 99 2.049135 4 C py 98 -1.844653 4 C px 252 1.573404 10 C s 459 -1.485186 17 O s 127 -1.462114 5 C px Vector 382 Occ=0.000000D+00 E= 3.663793D+00 MO Center= 4.7D-02, 3.2D-01, -1.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.835310 9 C s 97 -4.347706 4 C s 314 -4.302953 12 N s 127 3.867580 5 C px 195 -3.052225 8 C px 257 2.615797 10 C px 147 2.508419 6 H s 169 2.517810 7 C s 430 -2.510910 16 N s 99 -2.479571 4 C py Vector 383 Occ=0.000000D+00 E= 3.670812D+00 MO Center= -1.4D-01, 2.8D-01, -1.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.114142 11 C s 314 3.085821 12 N s 426 -2.828936 16 N s 98 -2.630982 4 C px 97 -2.520889 4 C s 430 2.453364 16 N s 397 -2.304206 15 O s 194 -2.242276 8 C s 127 2.105978 5 C px 126 2.076811 5 C s Vector 384 Occ=0.000000D+00 E= 3.677456D+00 MO Center= 1.3D-01, 4.5D-02, -1.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.292935 7 C s 97 -4.541897 4 C s 169 4.062132 7 C s 129 2.742174 5 C pz 43 2.578783 2 N s 195 2.384123 8 C px 14 -2.182511 1 O s 168 2.163479 7 C pz 194 -2.037556 8 C s 99 -1.926339 4 C py Vector 385 Occ=0.000000D+00 E= 3.697509D+00 MO Center= -4.1D-02, -2.9D-01, -2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -6.166724 10 C s 126 5.608415 5 C s 165 5.093897 7 C s 281 4.453600 11 C s 169 3.577999 7 C s 129 3.440614 5 C pz 194 -3.198541 8 C s 14 2.997715 1 O s 253 2.579002 10 C px 10 -2.404911 1 O s Vector 386 Occ=0.000000D+00 E= 3.700459D+00 MO Center= -5.2D-01, -1.9D-01, -9.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 4.130330 7 C s 252 4.049774 10 C s 169 3.903500 7 C s 314 -3.837488 12 N s 39 3.183330 2 N s 126 -3.007076 5 C s 99 2.901892 4 C py 283 -2.725803 11 C py 43 2.602782 2 N s 254 -2.537254 10 C py Vector 387 Occ=0.000000D+00 E= 3.715929D+00 MO Center= 2.0D-01, 1.3D-01, -2.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.802041 10 C s 126 3.722614 5 C s 194 -2.949167 8 C s 225 -2.389666 9 C py 253 2.286169 10 C px 397 2.003619 15 O s 515 1.807352 20 H s 98 1.719109 4 C px 147 -1.577083 6 H s 162 -1.579522 7 C px Vector 388 Occ=0.000000D+00 E= 3.723518D+00 MO Center= -5.0D-01, -1.7D-01, -8.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.373267 4 C s 165 -3.467435 7 C s 426 -2.862290 16 N s 223 -2.805612 9 C s 194 2.631889 8 C s 430 -2.502154 16 N s 282 2.432374 11 C px 515 -2.304610 20 H s 169 -2.202993 7 C s 254 2.167080 10 C py Vector 389 Occ=0.000000D+00 E= 3.735454D+00 MO Center= 1.7D-02, -1.6D-01, -2.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -3.111370 8 C s 223 -3.030429 9 C s 127 3.010183 5 C px 430 2.922407 16 N s 169 2.521159 7 C s 254 2.404415 10 C py 147 2.363155 6 H s 126 2.226077 5 C s 282 2.026561 11 C px 252 1.977845 10 C s Vector 390 Occ=0.000000D+00 E= 3.778886D+00 MO Center= -4.2D-01, -7.1D-03, -5.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.376567 10 C s 254 -3.191091 10 C py 283 -2.955694 11 C py 314 -2.235908 12 N s 282 -2.196570 11 C px 281 -2.156795 11 C s 99 1.978028 4 C py 196 1.962636 8 C py 257 1.946549 10 C px 225 -1.762087 9 C py Vector 391 Occ=0.000000D+00 E= 3.784661D+00 MO Center= -9.2D-01, -2.6D-02, -1.4D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 3.573238 5 C px 430 2.801524 16 N s 166 -2.749678 7 C px 43 2.618561 2 N s 488 -2.346656 18 O s 515 1.940178 20 H s 72 -1.747656 3 O s 484 1.743249 18 O s 147 1.688417 6 H s 148 1.682943 6 H s Vector 392 Occ=0.000000D+00 E= 3.795807D+00 MO Center= -6.4D-01, -3.0D-01, -1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 4.150730 5 C py 126 2.869470 5 C s 195 2.052214 8 C px 167 -1.963216 7 C py 196 1.906033 8 C py 180 1.892844 7 C dxy 223 -1.694806 9 C s 484 -1.650707 18 O s 43 -1.493520 2 N s 197 1.444514 8 C pz Vector 393 Occ=0.000000D+00 E= 3.816243D+00 MO Center= -3.6D-01, 2.4D-01, -3.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 5.321113 8 C px 98 -4.245151 4 C px 281 3.898344 11 C s 224 3.405956 9 C px 194 3.287915 8 C s 223 -3.185848 9 C s 282 -3.149885 11 C px 97 -2.883563 4 C s 430 -2.813110 16 N s 128 2.737545 5 C py Vector 394 Occ=0.000000D+00 E= 3.827085D+00 MO Center= -2.1D-01, -4.5D-01, -2.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.816006 9 C s 252 -5.669739 10 C s 194 -5.041971 8 C s 97 4.051164 4 C s 225 -3.475534 9 C py 196 3.335890 8 C py 128 3.166425 5 C py 397 3.072912 15 O s 253 2.799656 10 C px 141 2.364720 5 C dxy Vector 395 Occ=0.000000D+00 E= 3.831161D+00 MO Center= -4.8D-01, 1.7D-02, -6.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 5.873563 5 C py 223 -4.150397 9 C s 97 3.886384 4 C s 98 -3.850951 4 C px 126 -3.784888 5 C s 252 3.428752 10 C s 283 -3.074303 11 C py 99 3.036704 4 C py 430 3.045038 16 N s 196 2.623863 8 C py Vector 396 Occ=0.000000D+00 E= 3.862212D+00 MO Center= -4.0D-01, -3.7D-01, -4.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.591103 4 C s 126 -5.218191 5 C s 99 2.992710 4 C py 535 -2.935375 22 H s 128 2.315269 5 C py 129 -2.318232 5 C pz 525 2.177036 21 H s 147 2.054755 6 H s 225 2.003576 9 C py 277 1.912229 11 C s Vector 397 Occ=0.000000D+00 E= 3.882646D+00 MO Center= -3.4D-01, -4.1D-02, -6.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.520529 9 C s 194 -6.022454 8 C s 126 4.629864 5 C s 252 -4.099158 10 C s 281 -3.945127 11 C s 254 -3.070565 10 C py 225 -2.813996 9 C py 97 2.309032 4 C s 296 -2.287380 11 C dxy 505 -2.253889 19 H s Vector 398 Occ=0.000000D+00 E= 3.896191D+00 MO Center= -4.8D-01, -3.2D-01, -3.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.000761 5 C s 252 -6.121443 10 C s 194 -4.731065 8 C s 281 3.520618 11 C s 223 3.185580 9 C s 97 -2.959888 4 C s 225 -2.945403 9 C py 196 2.842964 8 C py 122 -2.347376 5 C s 430 -2.037372 16 N s Vector 399 Occ=0.000000D+00 E= 3.916062D+00 MO Center= -5.7D-01, 1.6D-01, -2.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.757447 7 C s 194 7.484216 8 C s 126 -6.023082 5 C s 223 -5.476980 9 C s 133 4.022164 5 C pz 97 3.971295 4 C s 130 -3.506099 5 C s 129 -2.707410 5 C pz 147 2.291980 6 H s 98 -2.199654 4 C px Vector 400 Occ=0.000000D+00 E= 3.923780D+00 MO Center= 6.3D-02, 3.7D-01, 1.5D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.389924 5 C s 97 -6.701291 4 C s 169 -6.292901 7 C s 194 -5.763335 8 C s 397 -4.067454 15 O s 130 3.354283 5 C s 225 2.954011 9 C py 133 -2.934973 5 C pz 99 -2.722774 4 C py 426 2.554270 16 N s Vector 401 Occ=0.000000D+00 E= 3.941488D+00 MO Center= -5.5D-01, 3.0D-01, -7.8D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 2.867048 7 C s 195 -2.701948 8 C px 223 2.155204 9 C s 97 2.074844 4 C s 430 2.076704 16 N s 426 -1.980549 16 N s 201 1.905619 8 C pz 103 -1.818656 4 C py 224 -1.736249 9 C px 488 -1.694780 18 O s Vector 402 Occ=0.000000D+00 E= 3.969956D+00 MO Center= 2.0D-01, 1.4D+00, 3.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.585282 10 C px 267 1.551567 10 C dxy 112 1.451480 4 C dxy 225 -1.399988 9 C py 287 -1.399333 11 C py 97 -1.327331 4 C s 122 1.270003 5 C s 296 1.273945 11 C dxy 314 -1.238153 12 N s 98 1.109675 4 C px Vector 403 Occ=0.000000D+00 E= 3.982606D+00 MO Center= 3.2D-01, 2.2D-01, 9.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.860797 5 C s 252 -8.516733 10 C s 97 -8.299440 4 C s 194 -8.012746 8 C s 223 7.166596 9 C s 225 -6.980208 9 C py 281 6.448539 11 C s 169 -5.818799 7 C s 397 4.932846 15 O s 253 4.543484 10 C px Vector 404 Occ=0.000000D+00 E= 3.991840D+00 MO Center= 5.2D-02, 6.0D-03, -1.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.615083 9 C s 194 -6.725492 8 C s 126 5.771202 5 C s 97 -5.459838 4 C s 252 -5.382930 10 C s 281 3.133492 11 C s 169 -3.053482 7 C s 195 -2.623769 8 C px 283 2.576658 11 C py 133 -2.442168 5 C pz Vector 405 Occ=0.000000D+00 E= 4.001083D+00 MO Center= -4.2D-01, 4.7D-02, -4.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.533188 4 C s 126 -4.408531 5 C s 169 2.357906 7 C s 122 2.295073 5 C s 145 2.143650 5 C dzz 269 -2.146523 10 C dyy 238 -2.026179 9 C dxy 194 1.881950 8 C s 282 1.708391 11 C px 546 -1.612419 23 H s Vector 406 Occ=0.000000D+00 E= 4.014869D+00 MO Center= -1.1D+00, -2.4D-02, -2.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.529223 11 C s 132 3.327055 5 C py 195 2.500000 8 C px 426 2.262681 16 N s 39 -2.182615 2 N s 98 -2.125883 4 C px 430 -2.124625 16 N s 128 2.040156 5 C py 223 -1.815895 9 C s 43 1.719518 2 N s Vector 407 Occ=0.000000D+00 E= 4.030558D+00 MO Center= -3.2D-01, 2.7D-01, -4.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.684862 8 C s 126 -5.636355 5 C s 223 -5.636103 9 C s 252 4.639059 10 C s 128 -3.312610 5 C py 296 2.531420 11 C dxy 254 2.417041 10 C py 112 2.382145 4 C dxy 144 -2.370520 5 C dyz 269 -2.046163 10 C dyy Vector 408 Occ=0.000000D+00 E= 4.078936D+00 MO Center= -5.0D-01, -1.7D-01, -7.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.279171 7 C s 194 -3.043356 8 C s 147 -2.675013 6 H s 169 -2.627014 7 C s 269 -2.388748 10 C dyy 238 -2.345683 9 C dxy 397 2.220119 15 O s 142 -2.017146 5 C dxz 122 1.878299 5 C s 296 1.828486 11 C dxy Vector 409 Occ=0.000000D+00 E= 4.084562D+00 MO Center= -2.6D-01, -6.6D-02, -2.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.140042 11 C s 238 3.381052 9 C dxy 252 -2.987368 10 C s 112 2.932548 4 C dxy 296 2.866079 11 C dxy 196 2.609416 8 C py 97 -2.589909 4 C s 427 -2.368368 16 N px 10 -2.297141 1 O s 209 2.203793 8 C dxy Vector 410 Occ=0.000000D+00 E= 4.114330D+00 MO Center= 6.1D-01, -1.2D+00, 5.2D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.349895 7 C s 169 2.493873 7 C s 281 2.291327 11 C s 194 -2.094923 8 C s 254 2.003860 10 C py 130 -1.800620 5 C s 97 -1.648109 4 C s 267 1.480996 10 C dxy 99 -1.458244 4 C py 133 1.461737 5 C pz Vector 411 Occ=0.000000D+00 E= 4.141763D+00 MO Center= 3.6D-01, -2.7D-01, 6.1D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.120149 10 C s 238 -2.779741 9 C dxy 281 -2.314301 11 C s 169 -2.184536 7 C s 254 -2.036427 10 C py 241 -1.927127 9 C dyz 397 1.782022 15 O s 93 1.603595 4 C s 111 1.602898 4 C dxx 194 1.559710 8 C s Vector 412 Occ=0.000000D+00 E= 4.158497D+00 MO Center= -9.4D-01, -6.5D-02, -1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.325286 11 C s 97 -4.328372 4 C s 223 -3.752624 9 C s 128 2.292859 5 C py 194 2.304160 8 C s 98 -2.262253 4 C px 277 -1.956384 11 C s 535 1.946064 22 H s 144 1.906953 5 C dyz 169 -1.883860 7 C s Vector 413 Occ=0.000000D+00 E= 4.170745D+00 MO Center= -4.9D-01, -3.1D-01, -8.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.336529 11 C s 254 3.168090 10 C py 535 2.620888 22 H s 296 2.571301 11 C dxy 223 -2.155382 9 C s 169 -2.098376 7 C s 194 -2.041604 8 C s 224 -1.919689 9 C px 298 -1.710040 11 C dyy 312 -1.613628 12 N py Vector 414 Occ=0.000000D+00 E= 4.212046D+00 MO Center= -3.2D-01, 6.3D-03, -4.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.476328 5 C s 223 -6.785972 9 C s 195 4.812157 8 C px 194 4.433465 8 C s 224 4.383446 9 C px 277 -3.586656 11 C s 269 3.530153 10 C dyy 93 3.371404 4 C s 98 3.162669 4 C px 295 -3.150340 11 C dxx Vector 415 Occ=0.000000D+00 E= 4.244555D+00 MO Center= -3.4D-01, -2.6D-01, -7.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.441748 9 C s 281 4.418734 11 C s 535 4.072445 22 H s 252 -3.734544 10 C s 277 -3.544728 11 C s 298 -3.453856 11 C dyy 194 -3.091900 8 C s 219 -2.446716 9 C s 296 2.369427 11 C dxy 248 2.127338 10 C s Vector 416 Occ=0.000000D+00 E= 4.245919D+00 MO Center= -2.7D-01, 6.6D-02, -9.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.235223 11 C s 252 -6.732830 10 C s 223 6.638641 9 C s 126 -5.134533 5 C s 97 -3.539432 4 C s 277 -3.291559 11 C s 269 2.785500 10 C dyy 98 -2.668004 4 C px 282 -2.610231 11 C px 295 -2.285622 11 C dxx Vector 417 Occ=0.000000D+00 E= 4.276536D+00 MO Center= -2.6D-01, -1.3D-01, -1.1D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.601761 11 C s 426 -1.870882 16 N s 252 -1.713109 10 C s 266 1.577540 10 C dxx 223 -1.471827 9 C s 208 -1.393560 8 C dxx 126 1.347154 5 C s 128 1.331194 5 C py 167 -1.325936 7 C py 194 1.305864 8 C s Vector 418 Occ=0.000000D+00 E= 4.288193D+00 MO Center= -1.2D+00, -1.1D-01, -2.0D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.473401 5 C s 252 -3.184248 10 C s 97 -3.069981 4 C s 430 2.750907 16 N s 165 2.605964 7 C s 169 2.270189 7 C s 296 -2.012273 11 C dxy 196 1.901161 8 C py 130 -1.845090 5 C s 166 1.775921 7 C px Vector 419 Occ=0.000000D+00 E= 4.296554D+00 MO Center= -5.1D-01, 2.0D-02, -1.0D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 3.866355 22 H s 252 3.039720 10 C s 298 -3.010583 11 C dyy 209 2.839138 8 C dxy 296 2.680645 11 C dxy 169 2.656085 7 C s 127 -2.468009 5 C px 128 -2.455049 5 C py 97 2.277436 4 C s 190 2.195815 8 C s Vector 420 Occ=0.000000D+00 E= 4.307543D+00 MO Center= -3.7D-01, -3.3D-02, -1.1D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.797599 10 C s 194 -3.102296 8 C s 535 1.966954 22 H s 209 -1.814614 8 C dxy 296 1.647310 11 C dxy 248 -1.517016 10 C s 112 1.487339 4 C dxy 169 1.407038 7 C s 397 1.342570 15 O s 97 1.303973 4 C s Vector 421 Occ=0.000000D+00 E= 4.344208D+00 MO Center= -2.0D-01, -2.3D-01, -2.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -5.725975 11 C s 97 5.361817 4 C s 223 3.981670 9 C s 252 -2.553344 10 C s 194 -2.396644 8 C s 426 2.082708 16 N s 248 1.942252 10 C s 401 -1.882802 15 O s 98 1.859751 4 C px 296 -1.853654 11 C dxy Vector 422 Occ=0.000000D+00 E= 4.359538D+00 MO Center= -6.6D-01, 2.9D-02, -4.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 11.041986 10 C s 223 -8.102363 9 C s 194 7.926265 8 C s 126 -7.762236 5 C s 281 -7.705479 11 C s 97 6.723606 4 C s 99 3.624871 4 C py 225 3.585525 9 C py 196 -3.564646 8 C py 127 -3.337613 5 C px Vector 423 Occ=0.000000D+00 E= 4.382536D+00 MO Center= 3.8D-01, 1.2D+00, 2.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 4.422826 23 H s 401 -3.338930 15 O s 224 2.925794 9 C px 254 -2.801725 10 C py 459 -2.225786 17 O s 238 1.866481 9 C dxy 397 -1.870985 15 O s 252 -1.746490 10 C s 282 -1.691502 11 C px 343 -1.503804 13 O s Vector 424 Occ=0.000000D+00 E= 4.398134D+00 MO Center= -2.9D-01, 2.0D-01, 5.0D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.003726 10 C s 194 -2.649288 8 C s 128 2.346411 5 C py 266 1.494592 10 C dxx 169 1.442088 7 C s 316 1.446707 12 N py 240 -1.407196 9 C dyy 14 -1.298845 1 O s 238 -1.279870 9 C dxy 372 1.219110 14 O s Vector 425 Occ=0.000000D+00 E= 4.432590D+00 MO Center= -7.6D-01, 1.1D-01, -1.3D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.392743 5 C s 97 7.721698 4 C s 281 -3.716798 11 C s 99 3.519478 4 C py 165 -3.461753 7 C s 127 -3.266654 5 C px 169 -2.902707 7 C s 194 2.835203 8 C s 546 2.784865 23 H s 252 2.491872 10 C s Vector 426 Occ=0.000000D+00 E= 4.450431D+00 MO Center= -1.7D-01, 7.2D-01, -1.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -4.204574 11 C s 252 3.969039 10 C s 97 3.881369 4 C s 223 -3.543206 9 C s 269 2.880698 10 C dyy 129 -2.614404 5 C pz 237 -2.314911 9 C dxx 194 1.986397 8 C s 296 -1.677067 11 C dxy 295 -1.547749 11 C dxx Vector 427 Occ=0.000000D+00 E= 4.458039D+00 MO Center= -9.2D-01, 7.0D-01, -2.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.693528 8 C s 223 -6.107672 9 C s 128 -5.183041 5 C py 97 -3.648959 4 C s 196 -3.653939 8 C py 225 3.400715 9 C py 252 2.697766 10 C s 397 -2.460374 15 O s 99 -2.277132 4 C py 224 2.154948 9 C px Vector 428 Occ=0.000000D+00 E= 4.525411D+00 MO Center= -1.3D+00, 3.5D-01, -3.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.209942 5 C s 97 -6.988349 4 C s 194 -6.170139 8 C s 252 -5.297028 10 C s 196 4.987223 8 C py 129 4.427075 5 C pz 223 4.414153 9 C s 122 -3.588293 5 C s 127 3.601640 5 C px 99 -3.466361 4 C py Vector 429 Occ=0.000000D+00 E= 4.563346D+00 MO Center= -5.4D-01, -3.5D-02, -1.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.776470 8 C s 224 4.070913 9 C px 126 -3.552916 5 C s 254 -3.512887 10 C py 223 -3.386923 9 C s 98 -3.108878 4 C px 128 2.980201 5 C py 238 -2.987849 9 C dxy 283 -2.547358 11 C py 195 2.531942 8 C px Vector 430 Occ=0.000000D+00 E= 4.586168D+00 MO Center= 1.1D+00, -4.9D-01, 3.9D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.497355 5 C s 225 -3.974593 9 C py 196 3.308967 8 C py 281 -2.988460 11 C s 224 2.760344 9 C px 254 -2.752336 10 C py 316 -2.746782 12 N py 267 2.712960 10 C dxy 372 -2.205949 14 O s 343 2.162450 13 O s Vector 431 Occ=0.000000D+00 E= 4.615545D+00 MO Center= 5.0D-02, -1.2D-01, -5.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.893143 4 C s 252 -3.834004 10 C s 254 3.113336 10 C py 282 2.816493 11 C px 238 2.727182 9 C dxy 283 2.564979 11 C py 126 2.493724 5 C s 269 2.414454 10 C dyy 224 -2.337352 9 C px 98 2.309183 4 C px Vector 432 Occ=0.000000D+00 E= 4.650792D+00 MO Center= 2.5D-01, -6.2D-01, 1.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 5.089235 11 C px 254 4.899224 10 C py 223 -3.940245 9 C s 97 3.479103 4 C s 112 3.105017 4 C dxy 98 3.009390 4 C px 283 2.868095 11 C py 238 -2.711474 9 C dxy 99 -2.652453 4 C py 397 2.445343 15 O s Vector 433 Occ=0.000000D+00 E= 4.712842D+00 MO Center= -2.1D-01, -6.8D-02, -2.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.360651 5 C s 281 7.533022 11 C s 194 -5.486852 8 C s 296 -5.048195 11 C dxy 252 -4.880212 10 C s 97 -4.355644 4 C s 209 3.172429 8 C dxy 397 3.066045 15 O s 122 -3.021112 5 C s 269 3.008481 10 C dyy Vector 434 Occ=0.000000D+00 E= 4.814585D+00 MO Center= -1.0D+00, -6.0D-01, -1.1D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.849694 5 C s 194 -3.326311 8 C s 97 -3.284351 4 C s 223 2.557234 9 C s 122 -2.445857 5 C s 238 2.337086 9 C dxy 281 2.255064 11 C s 169 2.235765 7 C s 209 2.225795 8 C dxy 269 2.134044 10 C dyy Vector 435 Occ=0.000000D+00 E= 4.844449D+00 MO Center= 7.4D-01, -1.4D-01, 9.6D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.816684 5 C s 535 3.882773 22 H s 298 -2.919489 11 C dyy 266 2.860997 10 C dxx 248 2.611043 10 C s 281 -2.376209 11 C s 430 2.293311 16 N s 296 2.229636 11 C dxy 277 -2.202524 11 C s 426 -2.122810 16 N s Vector 436 Occ=0.000000D+00 E= 4.878184D+00 MO Center= -1.2D+00, 1.4D-01, -2.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.025604 16 N s 126 -2.177182 5 C s 39 -1.965308 2 N s 296 1.927917 11 C dxy 114 1.858297 4 C dyy 535 1.850043 22 H s 112 1.790675 4 C dxy 97 1.754086 4 C s 211 -1.760362 8 C dyy 190 -1.657027 8 C s Vector 437 Occ=0.000000D+00 E= 4.933777D+00 MO Center= 7.6D-01, -1.3D-01, 2.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.263945 12 N s 426 -3.407012 16 N s 39 -2.070451 2 N s 269 -1.790829 10 C dyy 112 1.774456 4 C dxy 97 1.660247 4 C s 196 1.651399 8 C py 194 1.630557 8 C s 281 -1.628140 11 C s 296 1.626317 11 C dxy Vector 438 Occ=0.000000D+00 E= 4.970097D+00 MO Center= 1.4D+00, -4.0D-02, 5.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.692991 4 C s 195 1.615340 8 C px 322 1.508222 12 N dyz 328 -1.469059 12 N dyz 223 -1.372196 9 C s 224 1.329983 9 C px 426 1.225876 16 N s 281 -1.161408 11 C s 310 1.152679 12 N s 253 -1.131569 10 C px Vector 439 Occ=0.000000D+00 E= 4.984947D+00 MO Center= 4.8D-01, -9.2D-01, 1.9D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.449964 5 C s 281 -1.761145 11 C s 254 -1.067994 10 C py 320 1.042333 12 N dxz 194 -1.004416 8 C s 49 -0.904134 2 N dxz 55 0.877758 2 N dxz 98 0.881975 4 C px 326 -0.876165 12 N dxz 252 -0.871061 10 C s Vector 440 Occ=0.000000D+00 E= 4.997973D+00 MO Center= 1.0D+00, -9.6D-01, 3.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 2.066881 7 C s 281 -1.780355 11 C s 130 -1.266171 5 C s 223 1.245085 9 C s 320 1.158077 12 N dxz 326 -1.091341 12 N dxz 254 -1.077723 10 C py 224 0.979494 9 C px 43 0.875986 2 N s 133 0.803128 5 C pz Vector 441 Occ=0.000000D+00 E= 5.013886D+00 MO Center= -4.1D-01, 1.1D+00, 9.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.518810 5 C s 310 1.367300 12 N s 281 -1.307075 11 C s 39 1.152132 2 N s 436 -1.116062 16 N dxz 196 1.108046 8 C py 442 1.053419 16 N dxz 98 1.037493 4 C px 194 1.034513 8 C s 426 -1.032013 16 N s Vector 442 Occ=0.000000D+00 E= 5.017020D+00 MO Center= -8.6D-01, -2.0D+00, -3.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.603626 2 N dyz 57 -1.471319 2 N dyz 97 -1.332657 4 C s 223 -1.099136 9 C s 126 1.043832 5 C s 113 -0.958007 4 C dxz 525 -0.857809 21 H s 54 0.775953 2 N dxy 100 0.719512 4 C pz 99 -0.715022 4 C py Vector 443 Occ=0.000000D+00 E= 5.037835D+00 MO Center= -1.3D+00, 1.7D+00, -1.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 438 1.482873 16 N dyz 444 -1.370241 16 N dyz 194 1.271594 8 C s 128 1.123878 5 C py 210 0.778503 8 C dxz 132 -0.773443 5 C py 441 0.762632 16 N dxy 43 -0.753848 2 N s 208 -0.710122 8 C dxx 505 0.713199 19 H s Vector 444 Occ=0.000000D+00 E= 5.127300D+00 MO Center= 3.9D-01, -8.0D-01, 1.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.692123 4 C dxy 296 2.531479 11 C dxy 281 -2.436742 11 C s 39 2.218529 2 N s 430 2.172738 16 N s 126 -2.142091 5 C s 343 1.698896 13 O s 535 1.529033 22 H s 122 1.418989 5 C s 287 1.373347 11 C py Vector 445 Occ=0.000000D+00 E= 5.135156D+00 MO Center= -5.9D-01, 1.5D+00, 3.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.817370 5 C s 281 1.776318 11 C s 296 -1.628204 11 C dxy 112 -1.601762 4 C dxy 39 -1.406463 2 N s 454 -1.188512 17 O pz 14 1.095912 1 O s 287 -1.015832 11 C py 450 0.946463 17 O pz 535 -0.936359 22 H s Vector 446 Occ=0.000000D+00 E= 5.142189D+00 MO Center= 1.2D+00, -1.0D+00, 6.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.408247 5 C s 133 1.017774 5 C pz 194 0.902070 8 C s 367 -0.841345 14 O pz 372 0.824337 14 O s 426 -0.765166 16 N s 9 0.744816 1 O pz 316 0.746766 12 N py 228 -0.742100 9 C px 363 0.690080 14 O pz Vector 447 Occ=0.000000D+00 E= 5.148599D+00 MO Center= 1.1D+00, -8.8D-01, 4.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 1.276752 17 O s 126 1.203226 5 C s 426 -1.141887 16 N s 257 1.082920 10 C px 267 -1.066031 10 C dxy 39 1.058534 2 N s 97 -1.008500 4 C s 250 1.005392 10 C py 430 -0.959066 16 N s 338 0.890822 13 O pz Vector 448 Occ=0.000000D+00 E= 5.155358D+00 MO Center= 2.0D+00, -8.9D-01, 7.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.584815 9 C s 426 -1.232775 16 N s 39 1.222841 2 N s 43 1.114408 2 N s 367 1.081102 14 O pz 250 1.012931 10 C py 267 -0.994548 10 C dxy 194 0.966358 8 C s 238 0.959245 9 C dxy 254 -0.868364 10 C py Vector 449 Occ=0.000000D+00 E= 5.160629D+00 MO Center= -9.6D-01, -5.0D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 -1.286398 2 N px 14 1.266432 1 O s 72 -1.075553 3 O s 128 -1.041606 5 C py 103 -0.998917 4 C py 43 -0.991923 2 N s 314 -0.957625 12 N s 67 -0.928343 3 O pz 431 0.927527 16 N px 39 -0.860813 2 N s Vector 450 Occ=0.000000D+00 E= 5.164892D+00 MO Center= 3.0D-01, 2.8D-01, 2.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.677652 2 N s 296 2.456358 11 C dxy 112 2.171803 4 C dxy 128 -1.690683 5 C py 314 1.624374 12 N s 97 -1.598524 4 C s 250 1.362528 10 C py 169 1.345279 7 C s 343 -1.331745 13 O s 98 1.320321 4 C px Vector 451 Occ=0.000000D+00 E= 5.174931D+00 MO Center= -2.0D+00, 2.7D-01, -7.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.008161 7 C s 223 0.924452 9 C s 483 0.925265 18 O pz 147 0.914706 6 H s 316 -0.791259 12 N py 343 0.752319 13 O s 479 -0.735363 18 O pz 127 0.731596 5 C px 123 0.667824 5 C px 67 0.659974 3 O pz Vector 452 Occ=0.000000D+00 E= 5.179469D+00 MO Center= 7.5D-01, 7.6D-01, 4.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -2.921149 16 N s 223 2.764723 9 C s 126 2.371572 5 C s 238 2.362668 9 C dxy 252 -2.213454 10 C s 195 -2.015759 8 C px 169 -1.820022 7 C s 267 -1.743074 10 C dxy 250 1.720072 10 C py 224 -1.653495 9 C px Vector 453 Occ=0.000000D+00 E= 5.188826D+00 MO Center= -7.7D-01, -1.4D-01, -3.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 1.967835 11 C dxy 238 -1.856097 9 C dxy 169 1.804976 7 C s 130 -1.688701 5 C s 223 -1.639433 9 C s 209 -1.498133 8 C dxy 343 -1.486941 13 O s 165 -1.410133 7 C s 269 -1.415077 10 C dyy 316 1.377506 12 N py Vector 454 Occ=0.000000D+00 E= 5.204109D+00 MO Center= -6.7D-01, -8.1D-01, -3.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.904572 5 C s 72 2.873546 3 O s 43 -2.346450 2 N s 44 2.321352 2 N px 122 -1.623288 5 C s 102 -1.425305 4 C px 343 1.422994 13 O s 431 1.417812 16 N px 228 1.365217 9 C px 194 -1.338828 8 C s Vector 455 Occ=0.000000D+00 E= 5.215757D+00 MO Center= -7.7D-01, 9.1D-01, -6.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.721292 16 N s 169 3.133794 7 C s 126 -2.601699 5 C s 488 -2.550570 18 O s 199 2.456218 8 C px 130 -2.133199 5 C s 343 2.095449 13 O s 287 -1.938926 11 C py 316 -1.891708 12 N py 257 1.867714 10 C px Vector 456 Occ=0.000000D+00 E= 5.227929D+00 MO Center= -4.4D-01, -9.4D-01, -1.1D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.477280 2 N s 169 3.291779 7 C s 102 2.261759 4 C px 130 -1.928077 5 C s 39 -1.783865 2 N s 343 1.747279 13 O s 133 1.620333 5 C pz 316 -1.597380 12 N py 72 -1.570407 3 O s 535 1.575971 22 H s Vector 457 Occ=0.000000D+00 E= 5.233233D+00 MO Center= 3.7D-03, -5.5D-01, -2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.541888 3 O s 44 3.288381 2 N px 14 -3.117987 1 O s 132 -3.114442 5 C py 343 -2.907080 13 O s 286 2.536083 11 C px 488 -2.511511 18 O s 316 2.441967 12 N py 45 -2.112409 2 N py 102 -1.930194 4 C px Vector 458 Occ=0.000000D+00 E= 5.259033D+00 MO Center= 1.3D+00, -4.1D-01, 6.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -4.037026 14 O s 430 -3.874527 16 N s 14 3.682719 1 O s 316 -3.346095 12 N py 314 3.252187 12 N s 43 -2.948021 2 N s 459 2.919789 17 O s 286 -2.731589 11 C px 44 -2.431587 2 N px 200 2.232112 8 C py Vector 459 Occ=0.000000D+00 E= 5.272025D+00 MO Center= 3.1D-01, 1.0D+00, 1.9D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.387004 8 C s 430 -2.959917 16 N s 314 -2.930169 12 N s 459 2.775708 17 O s 126 -2.480594 5 C s 372 2.315538 14 O s 224 2.251298 9 C px 43 2.111530 2 N s 195 1.711565 8 C px 14 -1.610974 1 O s Vector 460 Occ=0.000000D+00 E= 5.280817D+00 MO Center= -1.7D+00, 1.5D+00, -6.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 4.607232 18 O s 430 -3.572954 16 N s 431 3.541114 16 N px 132 2.471406 5 C py 459 -2.135079 17 O s 43 1.929810 2 N s 199 -1.915075 8 C px 228 1.862977 9 C px 72 -1.834472 3 O s 433 1.628292 16 N pz Vector 461 Occ=0.000000D+00 E= 5.293362D+00 MO Center= -1.3D+00, -1.3D+00, -8.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.360725 2 N s 72 -3.750346 3 O s 126 3.394960 5 C s 44 -2.439173 2 N px 223 -2.403303 9 C s 102 2.233192 4 C px 296 1.867370 11 C dxy 114 1.726540 4 C dyy 535 1.698355 22 H s 426 1.656698 16 N s Vector 462 Occ=0.000000D+00 E= 5.376025D+00 MO Center= 4.1D-01, -6.9D-01, 1.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.090377 5 C s 310 -5.900024 12 N s 39 -5.491265 2 N s 281 4.052783 11 C s 426 -3.634165 16 N s 223 3.537497 9 C s 122 -3.172931 5 C s 269 2.836226 10 C dyy 277 -2.646875 11 C s 248 2.261942 10 C s Vector 463 Occ=0.000000D+00 E= 5.517755D+00 MO Center= -7.4D-01, -4.5D-01, -1.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.651839 2 N s 426 -8.184000 16 N s 223 5.722447 9 C s 225 -3.895612 9 C py 196 3.848779 8 C py 310 -3.800738 12 N s 99 3.636906 4 C py 254 -2.788844 10 C py 43 -2.416538 2 N s 253 2.389378 10 C px Vector 464 Occ=0.000000D+00 E= 5.534901D+00 MO Center= 5.4D-01, 5.5D-01, 3.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 8.742062 12 N s 426 -8.044716 16 N s 253 -4.459085 10 C px 281 -3.775271 11 C s 194 3.653722 8 C s 39 -3.384876 2 N s 224 2.602158 9 C px 97 2.432971 4 C s 196 2.435691 8 C py 248 -2.407166 10 C s Vector 465 Occ=0.000000D+00 E= 5.586596D+00 MO Center= 4.5D-01, -3.4D-01, 2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.082991 7 C s 252 2.577701 10 C s 253 -2.443095 10 C px 126 -2.330835 5 C s 281 -2.113737 11 C s 97 2.027611 4 C s 54 1.926495 2 N dxy 225 1.916673 9 C py 196 -1.891367 8 C py 194 1.868063 8 C s Vector 466 Occ=0.000000D+00 E= 5.596779D+00 MO Center= 3.8D-01, -5.5D-02, 2.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 2.456047 12 N dxy 267 2.440103 10 C dxy 223 -2.052779 9 C s 112 -1.709495 4 C dxy 310 1.643961 12 N s 253 -1.476453 10 C px 128 1.451928 5 C py 54 -1.233789 2 N dxy 252 1.197363 10 C s 440 1.111636 16 N dxx Vector 467 Occ=0.000000D+00 E= 5.651706D+00 MO Center= -1.4D+00, 9.5D-01, -1.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 2.824221 16 N dxy 430 -2.541681 16 N s 196 2.449499 8 C py 281 -2.390335 11 C s 428 2.337910 16 N py 195 -2.271486 8 C px 54 1.984924 2 N dxy 209 -1.988268 8 C dxy 223 1.845989 9 C s 99 1.758200 4 C py Vector 468 Occ=0.000000D+00 E= 5.665881D+00 MO Center= 9.1D-01, -1.3D+00, 3.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.604968 10 C px 223 2.536438 9 C s 112 -2.045166 4 C dxy 311 2.034455 12 N px 252 -1.806471 10 C s 41 1.642141 2 N py 54 1.637894 2 N dxy 99 1.614489 4 C py 249 1.435521 10 C px 324 -1.423204 12 N dxx Vector 469 Occ=0.000000D+00 E= 5.779769D+00 MO Center= -1.4D-01, 1.3D+00, 2.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.464304 5 C s 267 3.721852 10 C dxy 209 3.197495 8 C dxy 325 2.896515 12 N dxy 225 -2.878006 9 C py 97 -2.794089 4 C s 238 2.769433 9 C dxy 122 -2.517548 5 C s 196 2.327678 8 C py 212 2.225532 8 C dyz Vector 470 Occ=0.000000D+00 E= 5.799548D+00 MO Center= 8.4D-02, -1.5D+00, 4.9D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.670564 5 C s 112 -4.445192 4 C dxy 267 -3.740042 10 C dxy 296 -3.704966 11 C dxy 325 -2.895278 12 N dxy 194 -2.715371 8 C s 122 -2.496759 5 C s 277 2.354140 11 C s 115 -2.078469 4 C dyz 281 -2.087285 11 C s Vector 471 Occ=0.000000D+00 E= 5.989141D+00 MO Center= 8.4D-01, 2.2D+00, 7.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 4.173817 9 C py 252 4.131281 10 C s 196 -3.520825 8 C py 426 2.585277 16 N s 223 -2.409337 9 C s 401 -2.315981 15 O s 126 -2.300606 5 C s 253 -2.116407 10 C px 546 2.099152 23 H s 254 1.976544 10 C py Vector 472 Occ=0.000000D+00 E= 6.239128D+00 MO Center= -1.6D-01, 2.2D+00, 4.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.424165 8 C s 223 -1.919493 9 C s 252 1.873678 10 C s 224 1.851140 9 C px 238 -1.812285 9 C dxy 426 1.654903 16 N s 195 1.518875 8 C px 196 -1.413441 8 C py 221 -1.383963 9 C py 395 -1.368501 15 O py Vector 473 Occ=0.000000D+00 E= 6.339419D+00 MO Center= -3.2D-01, 1.9D+00, 3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 2.818430 8 C dxy 238 2.310102 9 C dxy 252 -2.227498 10 C s 430 -1.897958 16 N s 281 1.599295 11 C s 441 -1.581087 16 N dxy 210 1.534047 8 C dxz 223 1.523033 9 C s 424 -1.414730 16 N py 237 -1.368808 9 C dxx Vector 474 Occ=0.000000D+00 E= 6.375792D+00 MO Center= -1.8D-01, -1.6D+00, -2.7D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 2.210811 9 C dxy 269 2.176213 10 C dyy 112 -2.106627 4 C dxy 223 2.051597 9 C s 39 2.012539 2 N s 194 -2.012438 8 C s 126 1.905707 5 C s 277 -1.731041 11 C s 122 -1.648895 5 C s 209 1.564001 8 C dxy Vector 475 Occ=0.000000D+00 E= 6.396503D+00 MO Center= 1.9D+00, -9.5D-01, 6.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 269 2.254243 10 C dyy 327 -1.962421 12 N dyy 126 1.943307 5 C s 97 -1.526290 4 C s 310 1.419920 12 N s 307 -1.387167 12 N px 314 -1.388288 12 N s 43 1.320156 2 N s 238 1.268647 9 C dxy 366 1.258874 14 O py Vector 476 Occ=0.000000D+00 E= 6.479432D+00 MO Center= -1.8D+00, 1.9D+00, -1.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.857732 16 N px 481 1.745813 18 O px 488 1.434342 18 O s 440 -1.375903 16 N dxx 498 1.337388 18 O dxx 459 -1.150522 17 O s 223 1.022400 9 C s 500 0.965923 18 O dxz 196 -0.960719 8 C py 477 -0.927856 18 O px Vector 477 Occ=0.000000D+00 E= 6.508830D+00 MO Center= -7.1D-02, -1.6D+00, 9.9D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.504244 2 N px 98 -1.425880 4 C px 308 1.229763 12 N py 325 1.161040 12 N dxy 126 -1.143652 5 C s 14 -1.106343 1 O s 40 1.094133 2 N px 254 -1.069762 10 C py 282 -1.050951 11 C px 8 -1.035082 1 O py Vector 478 Occ=0.000000D+00 E= 6.523771D+00 MO Center= 1.8D+00, -1.0D+00, 5.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 1.978394 12 N py 325 1.933721 12 N dxy 254 -1.771936 10 C py 281 -1.749860 11 C s 126 1.401957 5 C s 312 1.246548 12 N py 337 1.223545 13 O py 267 1.151886 10 C dxy 343 -1.147404 13 O s 98 1.126126 4 C px Vector 479 Occ=0.000000D+00 E= 6.858597D+00 MO Center= -7.1D-01, -3.5D+00, -1.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.183485 1 O dxz 22 0.830631 1 O dyz 223 0.632211 9 C s 26 -0.577521 1 O dxz 18 -0.550602 1 O dxx 80 -0.513251 3 O dyz 126 0.498184 5 C s 23 0.494340 1 O dzz 169 -0.447467 7 C s 97 -0.437469 4 C s Vector 480 Occ=0.000000D+00 E= 6.864460D+00 MO Center= 3.2D+00, -7.8D-01, 1.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 1.159607 14 O dxz 380 0.933808 14 O dyz 310 0.780724 12 N s 351 0.703472 13 O dyz 314 0.634260 12 N s 384 -0.573955 14 O dxz 97 0.497243 4 C s 349 -0.467973 13 O dxz 386 -0.451924 14 O dyz 376 -0.448247 14 O dxx Vector 481 Occ=0.000000D+00 E= 6.873490D+00 MO Center= -5.9D-01, 2.9D+00, 4.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.189746 17 O dxz 169 -0.700234 7 C s 407 0.689602 15 O dxz 126 0.636133 5 C s 471 -0.594454 17 O dxz 467 -0.582660 17 O dyz 409 -0.512314 15 O dyz 281 0.485436 11 C s 463 -0.447856 17 O dxx 133 -0.392559 5 C pz Vector 482 Occ=0.000000D+00 E= 6.893577D+00 MO Center= -7.2D-01, -1.4D+00, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.255506 3 O dyz 194 -0.805054 8 C s 128 0.674080 5 C py 349 -0.675346 13 O dxz 86 -0.646875 3 O dyz 22 0.512760 1 O dyz 546 0.505540 23 H s 77 -0.483812 3 O dxy 254 -0.485181 10 C py 98 -0.459824 4 C px Vector 483 Occ=0.000000D+00 E= 6.896901D+00 MO Center= 1.9D+00, -3.8D-01, 5.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.796299 11 C s 349 1.153797 13 O dxz 80 0.842703 3 O dyz 169 0.823626 7 C s 546 -0.791258 23 H s 253 0.672035 10 C px 351 -0.655676 13 O dyz 252 -0.638820 10 C s 378 0.634592 14 O dxz 401 0.622826 15 O s Vector 484 Occ=0.000000D+00 E= 6.902457D+00 MO Center= -2.2D+00, 1.7D+00, -3.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.319885 7 C s 496 -1.223591 18 O dyz 223 1.076857 9 C s 252 -0.942091 10 C s 97 -0.773472 4 C s 130 -0.762390 5 C s 148 0.702932 6 H s 131 0.678796 5 C px 502 0.631558 18 O dyz 281 0.620730 11 C s Vector 485 Occ=0.000000D+00 E= 6.963765D+00 MO Center= 2.0D+00, -6.9D-01, 6.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -2.123214 12 N s 126 2.091623 5 C s 43 -1.608804 2 N s 252 1.480323 10 C s 257 0.978356 10 C px 535 0.908470 22 H s 169 -0.870520 7 C s 296 0.837381 11 C dxy 165 -0.786409 7 C s 194 0.719702 8 C s Vector 486 Occ=0.000000D+00 E= 6.971584D+00 MO Center= 6.5D-01, -2.3D+00, 2.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.267789 11 C s 43 2.224087 2 N s 253 1.659371 10 C px 194 -1.225411 8 C s 314 -1.205627 12 N s 97 -1.173826 4 C s 252 -1.073241 10 C s 310 -1.030756 12 N s 254 1.015977 10 C py 283 0.908765 11 C py Vector 487 Occ=0.000000D+00 E= 7.000639D+00 MO Center= 2.2D+00, -7.4D-01, 8.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.775454 11 C s 223 -2.320598 9 C s 97 -1.535329 4 C s 128 1.541053 5 C py 254 1.487630 10 C py 312 -1.493353 12 N py 43 1.277134 2 N s 98 -1.223137 4 C px 339 1.055296 13 O s 195 1.036925 8 C px Vector 488 Occ=0.000000D+00 E= 7.024544D+00 MO Center= -2.0D+00, 1.8D+00, -2.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -2.382960 9 C s 165 2.339548 7 C s 430 2.196017 16 N s 169 1.767962 7 C s 195 1.728048 8 C px 98 1.474857 4 C px 99 -1.330887 4 C py 129 1.320940 5 C pz 199 1.178584 8 C px 426 1.121357 16 N s Vector 489 Occ=0.000000D+00 E= 7.037017D+00 MO Center= -1.1D+00, -1.4D+00, -3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.977275 11 C s 98 -1.992825 4 C px 254 1.788410 10 C py 165 -1.705099 7 C s 196 -1.705098 8 C py 169 -1.484382 7 C s 194 1.426537 8 C s 129 -1.293184 5 C pz 41 -1.122177 2 N py 128 -1.116128 5 C py Vector 490 Occ=0.000000D+00 E= 7.042403D+00 MO Center= -1.7D+00, 1.8D+00, -1.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 2.390738 5 C py 223 2.043904 9 C s 169 -1.557027 7 C s 99 1.500309 4 C py 194 -1.493357 8 C s 196 1.436155 8 C py 430 -1.406693 16 N s 225 -1.394536 9 C py 254 -1.274119 10 C py 496 1.061377 18 O dyz Vector 491 Occ=0.000000D+00 E= 7.052461D+00 MO Center= -1.1D+00, -2.7D+00, -4.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.629474 5 C py 196 1.191339 8 C py 281 -1.167132 11 C s 22 -0.972352 1 O dyz 254 -0.965130 10 C py 194 -0.898336 8 C s 97 0.888975 4 C s 225 -0.765742 9 C py 169 0.718182 7 C s 81 0.665482 3 O dzz Vector 492 Occ=0.000000D+00 E= 7.055879D+00 MO Center= 2.7D+00, -6.3D-01, 9.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 380 1.013776 14 O dyz 349 0.818360 13 O dxz 351 0.794564 13 O dyz 386 -0.733699 14 O dyz 328 -0.712628 12 N dyz 378 -0.711375 14 O dxz 357 -0.577784 13 O dyz 355 -0.568665 13 O dxz 281 0.565552 11 C s 546 -0.514555 23 H s Vector 493 Occ=0.000000D+00 E= 7.074714D+00 MO Center= -1.3D+00, 2.4D+00, 1.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 -0.911970 18 O dxz 467 0.902947 17 O dyz 169 0.690992 7 C s 409 -0.610476 15 O dyz 500 0.598787 18 O dxz 473 -0.594198 17 O dyz 165 0.523465 7 C s 197 0.499193 8 C pz 429 -0.499356 16 N pz 497 -0.458777 18 O dzz Vector 494 Occ=0.000000D+00 E= 7.086455D+00 MO Center= -8.8D-01, -2.5D+00, -2.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -1.002513 7 C s 78 0.970022 3 O dxz 22 0.831522 1 O dyz 281 0.776051 11 C s 223 -0.767326 9 C s 84 -0.650822 3 O dxz 20 -0.645116 1 O dxz 165 -0.640700 7 C s 133 -0.600364 5 C pz 42 0.560083 2 N pz Vector 495 Occ=0.000000D+00 E= 7.100341D+00 MO Center= 9.9D-01, 1.9D+00, 8.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.184328 11 C s 409 -1.118941 15 O dyz 254 1.108462 10 C py 126 -0.984837 5 C s 169 -0.966575 7 C s 223 -0.807100 9 C s 415 0.802464 15 O dyz 43 -0.775411 2 N s 406 0.731445 15 O dxy 283 0.717502 11 C py Vector 496 Occ=0.000000D+00 E= 7.100601D+00 MO Center= 2.5D+00, -1.5D-01, 8.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 2.040820 10 C py 223 -1.638262 9 C s 281 1.600928 11 C s 351 1.144749 13 O dyz 380 -1.089323 14 O dyz 225 0.902654 9 C py 224 -0.895105 9 C px 357 -0.781732 13 O dyz 386 0.753001 14 O dyz 283 0.708324 11 C py Vector 497 Occ=0.000000D+00 E= 7.111428D+00 MO Center= -2.4D-01, 2.4D+00, 4.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 1.008235 15 O dxz 465 -0.743468 17 O dxz 413 -0.694036 15 O dxz 409 -0.667617 15 O dyz 494 0.660294 18 O dxz 223 0.546489 9 C s 500 -0.507358 18 O dxz 471 0.472563 17 O dxz 415 0.453071 15 O dyz 442 -0.420434 16 N dxz Vector 498 Occ=0.000000D+00 E= 7.178835D+00 MO Center= 1.4D+00, -1.3D+00, 4.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.041105 5 C py 312 0.849944 12 N py 77 -0.789494 3 O dxy 254 -0.775874 10 C py 195 0.664577 8 C px 224 0.636983 9 C px 165 0.623785 7 C s 252 0.601122 10 C s 350 -0.584734 13 O dyy 98 -0.579379 4 C px Vector 499 Occ=0.000000D+00 E= 7.188805D+00 MO Center= 4.6D-01, -1.8D+00, 1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.845297 11 C s 97 -1.597006 4 C s 283 1.164984 11 C py 126 1.132469 5 C s 252 -1.024280 10 C s 99 -0.999008 4 C py 196 -1.002949 8 C py 77 0.993446 3 O dxy 296 -0.932408 11 C dxy 128 -0.906187 5 C py Vector 500 Occ=0.000000D+00 E= 7.204301D+00 MO Center= -1.6D+00, 2.5D+00, 6.6D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.755972 8 C s 493 1.295804 18 O dxy 128 -1.172398 5 C py 464 -1.096463 17 O dxy 281 -0.988660 11 C s 499 -0.962459 18 O dxy 470 0.846361 17 O dxy 224 0.826216 9 C px 455 -0.777579 17 O s 98 0.716697 4 C px Vector 501 Occ=0.000000D+00 E= 7.267449D+00 MO Center= -8.2D-01, 2.7D+00, 3.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.321791 16 N s 455 -2.016111 17 O s 238 1.159558 9 C dxy 195 1.145835 8 C px 223 -0.928866 9 C s 126 0.905841 5 C s 43 0.840907 2 N s 314 0.820675 12 N s 209 0.806229 8 C dxy 474 0.807274 17 O dzz Vector 502 Occ=0.000000D+00 E= 7.315704D+00 MO Center= 7.4D-01, -7.7D-01, 3.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.358445 2 N s 310 1.876517 12 N s 169 1.610510 7 C s 43 1.595623 2 N s 99 1.521045 4 C py 311 -1.510918 12 N px 41 1.501800 2 N py 281 -1.394798 11 C s 430 1.392738 16 N s 253 -1.263110 10 C px Vector 503 Occ=0.000000D+00 E= 7.351336D+00 MO Center= 2.7D-01, -1.6D+00, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.467748 2 N s 310 -3.446762 12 N s 223 2.959208 9 C s 97 -2.911980 4 C s 99 2.859904 4 C py 253 2.363048 10 C px 41 1.983226 2 N py 43 1.926329 2 N s 282 -1.770793 11 C px 252 1.760574 10 C s Vector 504 Occ=0.000000D+00 E= 7.356899D+00 MO Center= -2.4D-01, 2.0D+00, 3.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -3.521537 16 N s 310 3.456580 12 N s 426 -3.459471 16 N s 194 3.058848 8 C s 281 -2.656356 11 C s 253 -2.580545 10 C px 397 -2.267697 15 O s 428 2.129883 16 N py 195 -1.762301 8 C px 196 1.721486 8 C py Vector 505 Occ=0.000000D+00 E= 7.485912D+00 MO Center= 5.3D-01, 1.9D+00, 6.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.068365 15 O s 426 -4.757051 16 N s 225 -4.669730 9 C py 252 -4.461347 10 C s 196 3.584548 8 C py 398 -2.471388 15 O px 219 -2.417107 9 C s 223 2.334221 9 C s 240 -2.295028 9 C dyy 126 2.256050 5 C s Vector 506 Occ=0.000000D+00 E= 7.513512D+00 MO Center= 5.3D-01, 1.5D+00, 5.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 4.968150 15 O s 223 3.952689 9 C s 225 -3.899410 9 C py 126 3.635919 5 C s 281 3.333828 11 C s 253 3.162465 10 C px 194 -2.953099 8 C s 252 -2.852299 10 C s 196 2.775884 8 C py 219 -2.152633 9 C s Vector 507 Occ=0.000000D+00 E= 7.521573D+00 MO Center= -8.1D-01, -2.0D+00, -2.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.349653 2 N s 68 3.075091 3 O s 10 2.269531 1 O s 281 -2.206383 11 C s 368 1.954858 14 O s 484 -1.555242 18 O s 312 1.513977 12 N py 69 1.504680 3 O px 41 1.471169 2 N py 35 -1.371849 2 N s Vector 508 Occ=0.000000D+00 E= 7.528880D+00 MO Center= 1.4D+00, -4.1D-01, 6.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 3.386531 14 O s 314 2.306369 12 N s 484 -1.853606 18 O s 430 -1.706463 16 N s 10 -1.672956 1 O s 370 1.610422 14 O py 311 -1.555022 12 N px 253 -1.486517 10 C px 43 -1.449993 2 N s 281 -1.409218 11 C s Vector 509 Occ=0.000000D+00 E= 7.548083D+00 MO Center= 1.1D+00, 4.1D-01, 6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 3.639208 13 O s 312 -3.313436 12 N py 254 3.247145 10 C py 455 -3.007018 17 O s 10 2.773531 1 O s 368 -2.724944 14 O s 225 2.079087 9 C py 196 -1.923069 8 C py 223 -1.732701 9 C s 98 1.559656 4 C px Vector 510 Occ=0.000000D+00 E= 7.572814D+00 MO Center= 1.2D-01, -8.2D-01, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.134680 9 C s 281 -4.789480 11 C s 68 -3.828135 3 O s 312 3.379742 12 N py 10 3.329293 1 O s 98 3.302486 4 C px 339 -3.310863 13 O s 40 -3.039235 2 N px 254 -2.809802 10 C py 368 2.781482 14 O s Vector 511 Occ=0.000000D+00 E= 7.582824D+00 MO Center= -1.4D+00, 5.2D-01, -9.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.292081 5 C s 223 -4.772473 9 C s 484 -4.253749 18 O s 455 4.193234 17 O s 195 3.877345 8 C px 427 -3.703907 16 N px 98 3.681669 4 C px 281 -3.539271 11 C s 10 3.481267 1 O s 68 -3.092305 3 O s Vector 512 Occ=0.000000D+00 E= 7.666593D+00 MO Center= -2.4D-02, 2.6D+00, 5.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -2.904598 16 N s 484 -2.839463 18 O s 194 2.795900 8 C s 427 -2.294584 16 N px 126 2.119986 5 C s 196 1.852766 8 C py 238 1.855784 9 C dxy 223 -1.772918 9 C s 455 1.707295 17 O s 209 1.547360 8 C dxy Vector 513 Occ=0.000000D+00 E= 7.693619D+00 MO Center= 9.9D-01, 2.3D+00, 8.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.247386 9 C px 195 2.696917 8 C px 399 2.410391 15 O py 412 -2.372098 15 O dxy 401 -2.349490 15 O s 545 -2.239885 23 H s 194 1.954313 8 C s 551 -1.809547 23 H px 406 1.783866 15 O dxy 254 -1.753479 10 C py Vector 514 Occ=0.000000D+00 E= 8.770117D+00 MO Center= 6.9D-01, -4.7D-01, 2.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.432399 11 C s 252 3.622400 10 C s 248 3.458661 10 C s 97 3.430733 4 C s 219 2.938698 9 C s 314 -2.705944 12 N s 281 2.366241 11 C s 93 2.291831 4 C s 223 2.236594 9 C s 169 2.109805 7 C s Vector 515 Occ=0.000000D+00 E= 8.810320D+00 MO Center= 1.7D-01, 2.8D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.210542 9 C s 194 4.050187 8 C s 223 3.410186 9 C s 97 -3.080684 4 C s 190 2.929730 8 C s 277 -2.759490 11 C s 93 -2.600016 4 C s 430 -2.321528 16 N s 43 2.257791 2 N s 236 -2.099217 9 C dzz Vector 516 Occ=0.000000D+00 E= 8.939371D+00 MO Center= -2.0D-01, 1.3D-02, -5.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.503509 10 C s 165 5.236611 7 C s 194 -3.710942 8 C s 248 3.154088 10 C s 97 -3.132449 4 C s 190 -3.135447 8 C s 169 2.901821 7 C s 126 -2.838710 5 C s 161 2.802628 7 C s 430 2.693717 16 N s Vector 517 Occ=0.000000D+00 E= 8.972305D+00 MO Center= -7.1D-01, -7.5D-02, -1.3D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.846653 7 C s 126 -5.754074 5 C s 169 5.573445 7 C s 161 3.925086 7 C s 252 -3.687715 10 C s 130 -2.460082 5 C s 97 2.361531 4 C s 173 -2.318051 7 C dxx 182 -2.327792 7 C dyy 176 -2.315648 7 C dyy Vector 518 Occ=0.000000D+00 E= 9.012459D+00 MO Center= -1.2D+00, -6.7D-02, -1.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.641767 5 C s 122 4.226412 5 C s 169 4.221302 7 C s 161 3.438291 7 C s 140 -2.995400 5 C dxx 143 -2.943636 5 C dyy 145 -2.856142 5 C dzz 139 -2.748651 5 C dzz 134 -2.702833 5 C dxx 137 -2.692332 5 C dyy Vector 519 Occ=0.000000D+00 E= 9.038237D+00 MO Center= -4.1D-02, 2.1D-01, 7.7D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.439283 8 C s 223 -7.040938 9 C s 97 -4.504523 4 C s 281 3.585164 11 C s 190 2.933885 8 C s 252 2.674511 10 C s 93 -2.637689 4 C s 219 -2.627014 9 C s 126 -2.336300 5 C s 277 2.172452 11 C s Vector 520 Occ=0.000000D+00 E= 9.137609D+00 MO Center= 3.5D-01, -5.9D-01, 1.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.944703 11 C s 97 7.366244 4 C s 252 6.901396 10 C s 223 -5.406854 9 C s 126 -4.999932 5 C s 194 4.568660 8 C s 277 -3.096156 11 C s 93 2.430773 4 C s 248 2.257574 10 C s 300 1.859347 11 C dzz Vector 521 Occ=0.000000D+00 E= 1.283876D+01 MO Center= 6.8D-01, -1.2D+00, 2.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.275565 2 N s 310 -5.266483 12 N s 35 4.693130 2 N s 306 -4.630849 12 N s 52 -2.253664 2 N dzz 47 -2.241762 2 N dxx 50 -2.251413 2 N dyy 318 2.228109 12 N dxx 323 2.230600 12 N dzz 321 2.207364 12 N dyy Vector 522 Occ=0.000000D+00 E= 1.285181D+01 MO Center= 7.4D-01, -5.5D-01, 3.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.500936 12 N s 306 4.737170 12 N s 39 4.441895 2 N s 35 3.843515 2 N s 426 -3.195279 16 N s 422 -2.751289 16 N s 318 -2.293454 12 N dxx 323 -2.296469 12 N dzz 321 -2.275655 12 N dyy 327 -1.948876 12 N dyy Vector 523 Occ=0.000000D+00 E= 1.287984D+01 MO Center= -1.3D+00, 1.2D+00, -9.0D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.435246 16 N s 422 5.816575 16 N s 39 3.720184 2 N s 434 -2.860497 16 N dxx 437 -2.868449 16 N dyy 439 -2.872140 16 N dzz 35 2.825818 2 N s 440 -2.494953 16 N dxx 445 -2.505202 16 N dzz 443 -2.462525 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.792802D+01 MO Center= 8.6D-01, -8.5D-01, 3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -5.029580 12 N s 43 4.934681 2 N s 364 -3.461338 14 O s 64 3.389952 3 O s 339 -3.364195 13 O s 335 -3.344059 13 O s 6 3.311994 1 O s 10 3.281803 1 O s 368 -3.272865 14 O s 68 3.243808 3 O s Vector 525 Occ=0.000000D+00 E= 1.795305D+01 MO Center= -6.6D-01, 2.2D+00, 3.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.269383 16 N s 451 4.995274 17 O s 455 4.925871 17 O s 459 -4.305231 17 O s 480 3.972870 18 O s 484 3.819001 18 O s 314 -3.587586 12 N s 488 -3.542788 18 O s 223 -2.663955 9 C s 397 -2.620690 15 O s Vector 526 Occ=0.000000D+00 E= 1.796452D+01 MO Center= 5.7D-01, -1.8D+00, 1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.999253 2 N s 314 5.700620 12 N s 64 4.049171 3 O s 68 3.991814 3 O s 6 3.933288 1 O s 10 3.927325 1 O s 14 -3.821763 1 O s 335 3.589114 13 O s 339 3.575131 13 O s 72 -3.436497 3 O s Vector 527 Occ=0.000000D+00 E= 1.803009D+01 MO Center= 1.2D-01, 2.0D+00, 5.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.496629 15 O s 393 5.728795 15 O s 430 5.312675 16 N s 488 -4.610523 18 O s 484 4.316970 18 O s 480 4.027060 18 O s 223 3.717435 9 C s 314 2.981918 12 N s 252 -2.671845 10 C s 405 -2.605122 15 O dxx Vector 528 Occ=0.000000D+00 E= 1.814381D+01 MO Center= 1.1D+00, -1.5D+00, 3.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.763310 1 O s 343 -5.580252 13 O s 372 5.463751 14 O s 72 -4.929257 3 O s 316 4.490912 12 N py 10 -4.364654 1 O s 339 4.318131 13 O s 368 -4.327477 14 O s 68 3.917010 3 O s 335 3.802321 13 O s Vector 529 Occ=0.000000D+00 E= 1.815490D+01 MO Center= 4.9D-01, -1.3D+00, 2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -5.865591 3 O s 14 5.654562 1 O s 343 5.427266 13 O s 372 -5.324795 14 O s 316 -4.771983 12 N py 68 4.470366 3 O s 10 -4.333026 1 O s 44 -4.187808 2 N px 339 -4.029043 13 O s 368 3.968352 14 O s Vector 530 Occ=0.000000D+00 E= 1.818420D+01 MO Center= -1.3D+00, 2.3D+00, 1.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.025600 17 O s 488 -6.727280 18 O s 455 -6.191964 17 O s 484 5.355040 18 O s 451 -4.882104 17 O s 480 4.288206 18 O s 431 -4.243184 16 N px 432 -3.653419 16 N py 397 -2.769290 15 O s 72 -2.580126 3 O s Vector 531 Occ=0.000000D+00 E= 3.554368D+01 MO Center= -1.1D+00, -7.3D-02, -2.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.673216 7 C s 169 5.746481 7 C s 161 5.273544 7 C s 157 -4.292869 7 C s 126 3.289360 5 C s 184 -2.949128 7 C dzz 182 -2.847025 7 C dyy 179 -2.763957 7 C dxx 133 2.742566 5 C pz 178 -2.653832 7 C dzz Vector 532 Occ=0.000000D+00 E= 3.569986D+01 MO Center= 3.7D-01, -3.5D-01, 1.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.457158 11 C s 194 4.125997 8 C s 97 4.039061 4 C s 252 3.837483 10 C s 126 3.801509 5 C s 169 3.310566 7 C s 219 3.029125 9 C s 273 -2.674253 11 C s 281 2.605534 11 C s 248 2.176008 10 C s Vector 533 Occ=0.000000D+00 E= 3.615533D+01 MO Center= 4.0D-01, -2.6D-02, 2.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.177366 9 C s 277 -3.979108 11 C s 223 3.318937 9 C s 281 -3.324969 11 C s 215 -2.884379 9 C s 194 2.785578 8 C s 273 2.747431 11 C s 97 -2.348357 4 C s 190 2.186813 8 C s 237 -2.102709 9 C dxx Vector 534 Occ=0.000000D+00 E= 3.625240D+01 MO Center= -1.3D-02, 3.1D-01, -8.6D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.970282 10 C s 194 -6.102545 8 C s 126 4.157947 5 C s 165 -3.866323 7 C s 281 -3.440518 11 C s 190 -3.208754 8 C s 248 3.112955 10 C s 314 -3.087833 12 N s 186 2.830278 8 C s 244 -2.758242 10 C s Vector 535 Occ=0.000000D+00 E= 3.634830D+01 MO Center= -1.4D-01, -4.1D-01, -5.4D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.139512 4 C s 223 5.286063 9 C s 194 -4.870028 8 C s 252 -3.927856 10 C s 93 3.733212 4 C s 281 -3.305567 11 C s 89 -3.262009 4 C s 43 -3.072133 2 N s 114 -2.841084 4 C dyy 116 -2.346931 4 C dzz Vector 536 Occ=0.000000D+00 E= 3.668975D+01 MO Center= -1.7D-01, -9.9D-02, -2.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.312785 5 C s 252 -5.134693 10 C s 122 4.373684 5 C s 223 4.095232 9 C s 281 3.852122 11 C s 248 -3.832369 10 C s 165 -3.465250 7 C s 118 -3.386327 5 C s 97 -3.319332 4 C s 194 -3.191772 8 C s Vector 537 Occ=0.000000D+00 E= 3.684693D+01 MO Center= -2.5D-01, -6.7D-02, -1.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.366678 5 C s 97 4.097396 4 C s 194 3.851340 8 C s 165 -3.378234 7 C s 223 -3.203230 9 C s 93 3.147245 4 C s 281 -3.064380 11 C s 190 3.001511 8 C s 219 -2.835758 9 C s 43 -2.603066 2 N s Vector 538 Occ=0.000000D+00 E= 5.107000D+01 MO Center= -3.6D-02, -1.4D+00, 1.7D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.671187 2 N s 310 -4.587003 12 N s 35 4.200705 2 N s 31 -3.510115 2 N s 306 -2.941858 12 N s 426 -2.479197 16 N s 302 2.436893 12 N s 58 -2.200854 2 N dzz 56 -2.168177 2 N dyy 53 -2.145047 2 N dxx Vector 539 Occ=0.000000D+00 E= 5.113330D+01 MO Center= 7.5D-01, 7.1D-01, 4.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.379768 12 N s 426 -5.807509 16 N s 306 3.880650 12 N s 422 -3.381840 16 N s 302 -3.259221 12 N s 418 2.915545 16 N s 329 -2.069249 12 N dzz 39 2.039757 2 N s 324 -2.044068 12 N dxx 327 -1.988882 12 N dyy Vector 540 Occ=0.000000D+00 E= 5.140087D+01 MO Center= -6.0D-01, 1.6D-01, 9.3D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.841396 16 N s 39 5.738446 2 N s 310 3.753014 12 N s 422 3.608432 16 N s 418 -3.147623 16 N s 35 3.002481 2 N s 31 -2.614632 2 N s 306 2.352242 12 N s 440 -2.094100 16 N dxx 445 -2.098926 16 N dzz Vector 541 Occ=0.000000D+00 E= 6.771794D+01 MO Center= 1.2D+00, -1.4D+00, 4.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.844573 12 N s 43 -6.152002 2 N s 368 4.006613 14 O s 343 -3.914477 13 O s 339 3.650125 13 O s 10 -3.599849 1 O s 68 -3.360245 3 O s 372 -3.372190 14 O s 72 3.347088 3 O s 14 3.193331 1 O s Vector 542 Occ=0.000000D+00 E= 6.784439D+01 MO Center= 1.2D-02, 7.3D-01, 2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -6.023136 16 N s 314 5.861635 12 N s 43 4.287696 2 N s 455 -3.784661 17 O s 459 3.642584 17 O s 343 -3.149828 13 O s 339 3.074549 13 O s 484 -3.015780 18 O s 488 2.885757 18 O s 68 2.842684 3 O s Vector 543 Occ=0.000000D+00 E= 6.789805D+01 MO Center= -5.1D-01, 2.0D-01, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.024595 16 N s 43 6.467634 2 N s 314 3.986774 12 N s 459 -3.876031 17 O s 455 3.830553 17 O s 14 -3.558794 1 O s 10 3.454716 1 O s 484 3.080228 18 O s 488 -2.986050 18 O s 68 2.795686 3 O s Vector 544 Occ=0.000000D+00 E= 6.824062D+01 MO Center= -2.9D-01, 2.1D+00, 3.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -6.639953 18 O s 397 6.407441 15 O s 484 5.340708 18 O s 430 4.641587 16 N s 223 4.379896 9 C s 393 3.710993 15 O s 389 -3.277601 15 O s 431 -3.200909 16 N px 480 3.159686 18 O s 252 -2.970144 10 C s Vector 545 Occ=0.000000D+00 E= 6.848573D+01 MO Center= 1.9D+00, -8.3D-01, 6.7D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 7.513256 13 O s 372 -7.386142 14 O s 316 -6.290285 12 N py 339 -5.256687 13 O s 368 5.275868 14 O s 14 -4.969538 1 O s 72 3.863478 3 O s 10 3.446052 1 O s 335 -3.060105 13 O s 364 3.019490 14 O s Vector 546 Occ=0.000000D+00 E= 6.855599D+01 MO Center= -2.7D-01, -2.2D+00, -8.0D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -8.020564 3 O s 14 7.886801 1 O s 44 -5.755060 2 N px 68 5.670719 3 O s 10 -5.469777 1 O s 343 4.868444 13 O s 372 -4.776381 14 O s 316 -4.426065 12 N py 339 -3.313256 13 O s 368 3.231337 14 O s Vector 547 Occ=0.000000D+00 E= 6.879360D+01 MO Center= -8.2D-01, 2.6D+00, 3.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.121728 17 O s 488 -6.652304 18 O s 455 -6.597083 17 O s 484 4.775255 18 O s 397 -4.675097 15 O s 431 -4.491553 16 N px 432 -4.216960 16 N py 451 -3.377434 17 O s 447 3.020816 17 O s 433 -2.830987 16 N pz center of mass -------------- x = 0.04563221 y = 0.00909006 z = 0.05274980 moments of inertia (a.u.) ------------------ 4060.071606445631 5.832824867051 -1057.764364236141 5.832824867051 3651.175671629524 -339.448517105429 -1057.764364236141 -339.448517105429 6384.620619317398 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 -0.298553 -0.907083 -0.907083 1.515614 1 0 1 0 0.292173 -0.624414 -0.624414 1.541001 1 0 0 1 -0.607963 -0.190548 -0.190548 -0.226867 2 2 0 0 -106.844472 -812.195930 -812.195930 1517.547389 2 1 1 0 0.725634 2.835476 2.835476 -4.945317 2 1 0 1 -10.135479 -280.038667 -280.038667 549.941855 2 0 2 0 -107.472777 -916.442624 -916.442624 1725.412471 2 0 1 1 -2.428266 -87.541543 -87.541543 172.654821 2 0 0 2 -75.614444 -223.629950 -223.629950 371.645456 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.994966 -6.939552 -0.182007 -0.000099 0.000198 -0.000221 2 N -2.149526 -4.991066 -0.787663 -0.000019 -0.000129 0.000080 3 O -4.332061 -5.033962 -1.658006 0.000006 -0.000057 0.000141 4 C -0.976963 -2.580667 -0.491666 0.000132 0.000114 0.000421 5 C -2.384057 -0.285891 -1.401233 0.000008 -0.000163 -0.000077 6 H -4.360060 -0.435285 -0.850095 -0.000090 0.000010 0.000038 7 C -2.307333 -0.071242 -4.320656 0.000187 0.000073 -0.000254 8 C -1.287490 2.040288 -0.152199 -0.000156 0.000245 0.000033 9 C 1.197786 2.151488 0.832378 0.000069 -0.000049 0.000009 10 C 2.611877 -0.139587 0.952794 0.000388 0.000077 0.000125 11 C 1.390829 -2.463688 0.478542 -0.000021 -0.000119 -0.000188 12 N 5.179745 -0.226226 1.767487 -0.000144 0.000184 0.000072 13 O 6.408873 1.752879 1.922964 -0.000148 -0.000216 -0.000028 14 O 6.112226 -2.332808 2.251927 -0.000139 0.000075 -0.000036 15 O 2.120064 4.278373 1.730921 0.000004 -0.000053 -0.000094 16 N -2.812410 4.153008 -0.093954 0.000051 -0.000080 0.000061 17 O -1.978368 6.246386 0.836337 0.000015 -0.000072 0.000009 18 O -4.997985 4.057414 -0.948050 0.000047 -0.000042 -0.000052 19 H -3.182765 -1.726353 -5.173530 -0.000033 -0.000037 0.000000 20 H -0.358800 0.065462 -4.978151 -0.000053 -0.000013 0.000020 21 H -3.336510 1.602623 -4.930647 -0.000026 0.000021 0.000003 22 H 2.383838 -4.180143 0.936822 0.000018 0.000057 -0.000085 23 H 0.675095 5.530646 1.547192 0.000002 -0.000023 0.000023 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.11 | 202.08 | ---------------------------------------- | WALL | 0.11 | 202.30 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 14 -961.31335598 -6.0D-06 0.00041 0.00007 0.00200 0.00775 21401.5 ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.24063 -0.00027 2 Stretch 2 3 1.24360 -0.00006 3 Stretch 2 4 1.42707 0.00004 4 Stretch 4 5 1.50357 0.00000 5 Stretch 4 11 1.35550 -0.00009 6 Stretch 5 6 1.08844 0.00010 7 Stretch 5 7 1.54959 0.00024 8 Stretch 5 8 1.51290 0.00001 9 Stretch 7 19 1.08876 0.00004 10 Stretch 7 20 1.09064 -0.00006 11 Stretch 7 21 1.08876 0.00003 12 Stretch 8 9 1.41582 0.00003 13 Stretch 8 16 1.37915 -0.00022 14 Stretch 9 10 1.42615 -0.00008 15 Stretch 9 15 1.31569 -0.00009 16 Stretch 10 11 1.41175 0.00004 17 Stretch 10 12 1.42634 -0.00041 18 Stretch 11 22 1.07702 -0.00006 19 Stretch 12 13 1.23558 -0.00026 20 Stretch 12 14 1.24575 -0.00013 21 Stretch 15 23 1.01650 -0.00002 22 Stretch 16 17 1.29008 -0.00005 23 Stretch 16 18 1.24276 -0.00002 24 Bend 1 2 3 122.53835 -0.00004 25 Bend 1 2 4 120.02461 -0.00000 26 Bend 2 4 5 118.12622 -0.00006 27 Bend 2 4 11 118.96722 0.00003 28 Bend 3 2 4 117.43697 0.00004 29 Bend 4 5 6 109.34883 0.00001 30 Bend 4 5 7 111.43055 0.00001 31 Bend 4 5 8 109.10688 -0.00003 32 Bend 4 11 10 122.01838 0.00000 33 Bend 4 11 22 119.85267 0.00001 34 Bend 5 4 11 122.82892 0.00003 35 Bend 5 7 19 110.06913 -0.00002 36 Bend 5 7 20 110.34550 0.00000 37 Bend 5 7 21 110.00537 -0.00001 38 Bend 5 8 9 123.42682 -0.00003 39 Bend 5 8 16 116.41828 -0.00000 40 Bend 6 5 7 107.31550 0.00001 41 Bend 6 5 8 108.08998 -0.00001 42 Bend 7 5 8 111.46098 0.00001 43 Bend 8 9 10 117.93736 0.00001 44 Bend 8 9 15 120.87182 0.00000 45 Bend 8 16 17 120.29434 -0.00001 46 Bend 8 16 18 120.22505 -0.00003 47 Bend 9 8 16 120.10528 0.00003 48 Bend 9 10 11 119.50408 0.00000 49 Bend 9 10 12 122.73183 0.00001 50 Bend 9 15 23 104.12723 -0.00001 51 Bend 10 9 15 121.09381 -0.00002 52 Bend 10 11 22 118.12262 -0.00001 53 Bend 10 12 13 119.62944 0.00003 54 Bend 10 12 14 117.92570 -0.00007 55 Bend 11 10 12 117.50115 -0.00002 56 Bend 13 12 14 122.43008 0.00005 57 Bend 17 16 18 119.47985 0.00004 58 Bend 19 7 20 108.86785 0.00001 59 Bend 19 7 21 108.58590 0.00001 60 Bend 20 7 21 108.92773 0.00001 61 Torsion 1 2 4 5 176.24539 -0.00010 62 Torsion 1 2 4 11 -0.64225 -0.00007 63 Torsion 2 4 5 6 42.91410 0.00001 64 Torsion 2 4 5 7 -75.55670 -0.00001 65 Torsion 2 4 5 8 160.94384 -0.00001 66 Torsion 2 4 11 10 -176.46246 0.00003 67 Torsion 2 4 11 22 2.60490 0.00000 68 Torsion 3 2 4 5 -3.84776 -0.00008 69 Torsion 3 2 4 11 179.26460 -0.00006 70 Torsion 4 5 7 19 60.41548 0.00002 71 Torsion 4 5 7 20 -59.76152 0.00002 72 Torsion 4 5 7 21 -179.97206 0.00001 73 Torsion 4 5 8 9 23.25122 -0.00000 74 Torsion 4 5 8 16 -159.31417 0.00001 75 Torsion 4 11 10 9 11.05561 -0.00004 76 Torsion 4 11 10 12 -174.67256 -0.00006 77 Torsion 5 4 11 10 6.80421 0.00006 78 Torsion 5 4 11 22 -174.12842 0.00003 79 Torsion 5 8 9 10 -8.61770 0.00000 80 Torsion 5 8 9 15 174.92524 0.00001 81 Torsion 5 8 16 17 -176.92447 -0.00002 82 Torsion 5 8 16 18 2.75602 -0.00003 83 Torsion 6 5 4 11 -140.32656 -0.00002 84 Torsion 6 5 7 19 -59.26701 -0.00000 85 Torsion 6 5 7 20 -179.44402 -0.00000 86 Torsion 6 5 7 21 60.34545 -0.00001 87 Torsion 6 5 8 9 142.06912 -0.00001 88 Torsion 6 5 8 16 -40.49627 -0.00000 89 Torsion 7 5 4 11 101.20263 -0.00004 90 Torsion 7 5 8 9 -100.23017 0.00000 91 Torsion 7 5 8 16 77.20443 0.00001 92 Torsion 8 5 4 11 -22.29682 -0.00004 93 Torsion 8 5 7 19 -177.43396 -0.00001 94 Torsion 8 5 7 20 62.38904 -0.00001 95 Torsion 8 5 7 21 -57.82150 -0.00001 96 Torsion 8 9 10 11 -9.87269 0.00002 97 Torsion 8 9 10 12 176.16843 0.00004 98 Torsion 8 9 15 23 1.45364 0.00001 99 Torsion 9 8 16 17 0.60068 -0.00001 100 Torsion 9 8 16 18 -179.71882 -0.00002 101 Torsion 9 10 11 22 -168.02723 -0.00001 102 Torsion 9 10 12 13 -14.25439 -0.00001 103 Torsion 9 10 12 14 167.10986 -0.00002 104 Torsion 10 9 8 16 174.03809 -0.00000 105 Torsion 10 9 15 23 -174.89098 0.00001 106 Torsion 11 10 9 15 166.57611 0.00002 107 Torsion 11 10 12 13 171.67270 0.00001 108 Torsion 11 10 12 14 -6.96304 0.00000 109 Torsion 12 10 9 15 -7.38278 0.00004 110 Torsion 12 10 11 22 6.24460 -0.00003 111 Torsion 15 9 8 16 -2.41896 -0.00000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.95690E-07 Largest S eigenvalue : 5.59901E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.96D-07 9.99D-07 1.19D-06 1.69D-06 3.89D-06 5.60D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 21412.4 Time prior to 1st pass: 21412.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.3133414869 -2.23D+03 3.38D-05 1.36D-04 21503.1 d= 0,ls=0.0,diis 2 -961.3133588097 -1.73D-05 5.57D-06 2.55D-06 21594.1 d= 0,ls=0.0,diis 3 -961.3133586058 2.04D-07 3.45D-06 5.79D-06 21685.7 Total DFT energy = -961.313358605786 One electron energy = -3851.785091099599 Coulomb energy = 1742.904794636343 Exchange-Corr. energy = -121.239535542838 Nuclear repulsion energy = 1268.806473400309 Numeric. integr. density = 126.000001731719 Total iterative time = 273.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.906050D+01 MO Center= 1.1D+00, 2.3D+00, 9.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552722 15 O s 389 0.463102 15 O s 397 0.048055 15 O s 223 0.029878 9 C s Vector 2 Occ=2.000000D+00 E=-1.904080D+01 MO Center= -2.3D+00, -2.7D+00, -8.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552702 3 O s 60 0.463230 3 O s 72 -0.058980 3 O s 68 0.045770 3 O s 43 0.039127 2 N s 44 -0.030327 2 N px Vector 3 Occ=2.000000D+00 E=-1.903957D+01 MO Center= -1.0D+00, 3.3D+00, 4.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552717 17 O s 447 0.463194 17 O s 459 -0.060565 17 O s 455 0.047747 17 O s 430 0.045325 16 N s Vector 4 Occ=2.000000D+00 E=-1.903747D+01 MO Center= -5.3D-01, -3.7D+00, -9.3D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552702 1 O s 2 0.463233 1 O s 14 -0.060779 1 O s 10 0.045969 1 O s 43 0.045480 2 N s Vector 5 Occ=2.000000D+00 E=-1.903674D+01 MO Center= -2.6D+00, 2.1D+00, -5.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552707 18 O s 476 0.463214 18 O s 488 -0.060144 18 O s 484 0.046839 18 O s 430 0.043766 16 N s 431 -0.028859 16 N px Vector 6 Occ=2.000000D+00 E=-1.903381D+01 MO Center= 3.4D+00, 9.3D-01, 1.0D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552694 13 O s 331 0.463241 13 O s 343 -0.059872 13 O s 339 0.045112 13 O s 314 0.042283 12 N s 316 0.032963 12 N py Vector 7 Occ=2.000000D+00 E=-1.903177D+01 MO Center= 3.2D+00, -1.2D+00, 1.2D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552698 14 O s 360 0.463240 14 O s 372 -0.057060 14 O s 368 0.045201 14 O s 314 0.041824 12 N s 316 -0.030198 12 N py Vector 8 Occ=2.000000D+00 E=-1.443422D+01 MO Center= -1.1D+00, -2.6D+00, -4.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559278 2 N s 31 0.457657 2 N s 39 0.054280 2 N s Vector 9 Occ=2.000000D+00 E=-1.443276D+01 MO Center= 2.7D+00, -1.2D-01, 9.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559282 12 N s 302 0.457662 12 N s 310 0.052078 12 N s Vector 10 Occ=2.000000D+00 E=-1.442932D+01 MO Center= -1.5D+00, 2.2D+00, -5.0D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559285 16 N s 418 0.457625 16 N s 426 0.054969 16 N s Vector 11 Occ=2.000000D+00 E=-1.018303D+01 MO Center= 6.3D-01, 1.1D+00, 4.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565317 9 C s 215 0.452710 9 C s 219 0.038509 9 C s 223 0.033328 9 C s Vector 12 Occ=2.000000D+00 E=-1.012283D+01 MO Center= 1.4D+00, -7.4D-02, 5.0D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.565163 10 C s 244 0.452386 10 C s 252 0.059799 10 C s 248 0.033609 10 C s 314 -0.030877 12 N s Vector 13 Occ=2.000000D+00 E=-1.012209D+01 MO Center= -6.8D-01, 1.1D+00, -8.0D-02, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565211 8 C s 186 0.452420 8 C s 194 0.059345 8 C s 190 0.031337 8 C s Vector 14 Occ=2.000000D+00 E=-1.011967D+01 MO Center= -5.2D-01, -1.4D+00, -2.6D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565055 4 C s 89 0.452306 4 C s 97 0.063594 4 C s 43 -0.032290 2 N s 93 0.031491 4 C s Vector 15 Occ=2.000000D+00 E=-1.010467D+01 MO Center= 7.3D-01, -1.3D+00, 2.5D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564915 11 C s 273 0.452420 11 C s 277 0.041069 11 C s 281 0.031911 11 C s Vector 16 Occ=2.000000D+00 E=-1.010361D+01 MO Center= -1.3D+00, -1.5D-01, -7.4D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565304 5 C s 118 0.452493 5 C s 126 0.039035 5 C s 122 0.036781 5 C s 165 -0.025476 7 C s Vector 17 Occ=2.000000D+00 E=-1.006756D+01 MO Center= -1.2D+00, -3.7D-02, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565200 7 C s 157 0.452924 7 C s 165 0.064559 7 C s 161 0.031096 7 C s 169 0.028158 7 C s Vector 18 Occ=2.000000D+00 E=-1.103826D+00 MO Center= -1.3D+00, -2.9D+00, -4.5D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.393028 2 N s 64 0.264957 3 O s 6 0.261581 1 O s 10 0.157986 1 O s 39 0.156833 2 N s 68 0.155776 3 O s 31 -0.139813 2 N s 43 0.106254 2 N s 30 -0.092538 2 N s 60 -0.091002 3 O s Vector 19 Occ=2.000000D+00 E=-1.100529D+00 MO Center= 3.0D+00, -1.0D-01, 1.0D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.391965 12 N s 335 0.268107 13 O s 364 0.255205 14 O s 310 0.163787 12 N s 339 0.155988 13 O s 368 0.151657 14 O s 302 -0.139811 12 N s 314 0.099751 12 N s 301 -0.092547 12 N s 331 -0.091996 13 O s Vector 20 Occ=2.000000D+00 E=-1.094272D+00 MO Center= -1.6D+00, 2.4D+00, -5.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.387596 16 N s 480 0.274867 18 O s 451 0.243656 17 O s 484 0.170779 18 O s 426 0.165880 16 N s 455 0.141260 17 O s 418 -0.137817 16 N s 430 0.115937 16 N s 476 -0.094903 18 O s 417 -0.091084 16 N s Vector 21 Occ=2.000000D+00 E=-9.853534D-01 MO Center= 7.6D-01, 2.1D+00, 7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.476808 15 O s 397 0.333310 15 O s 389 -0.162486 15 O s 219 0.159496 9 C s 223 0.150323 9 C s 388 -0.105234 15 O s 480 -0.102483 18 O s 252 -0.096110 10 C s 225 -0.094933 9 C py 484 -0.077547 18 O s Vector 22 Occ=2.000000D+00 E=-9.285272D-01 MO Center= -1.3D+00, -3.0D+00, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.357154 1 O s 64 -0.355503 3 O s 10 0.269616 1 O s 68 -0.268065 3 O s 36 0.166726 2 N px 2 -0.122444 1 O s 60 0.121721 3 O s 32 0.116316 2 N px 37 -0.096371 2 N py 1 -0.079293 1 O s Vector 23 Occ=2.000000D+00 E=-9.235022D-01 MO Center= 3.0D+00, -1.1D-01, 1.0D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 364 -0.355409 14 O s 335 0.350189 13 O s 368 -0.263015 14 O s 339 0.256305 13 O s 308 0.204123 12 N py 304 0.142806 12 N py 360 0.121590 14 O s 331 -0.119565 13 O s 359 0.078740 14 O s 330 -0.077452 13 O s Vector 24 Occ=2.000000D+00 E=-9.148624D-01 MO Center= -1.4D+00, 2.5D+00, 8.2D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.376201 17 O s 480 -0.319877 18 O s 455 0.283619 17 O s 484 -0.247404 18 O s 423 0.138539 16 N px 447 -0.128225 17 O s 393 -0.119071 15 O s 476 0.109610 18 O s 424 0.101283 16 N py 419 0.095981 16 N px Vector 25 Occ=2.000000D+00 E=-7.903550D-01 MO Center= -5.8D-02, -2.0D-01, -3.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.221790 4 C s 248 0.196559 10 C s 277 0.197524 11 C s 190 0.195115 8 C s 122 0.175259 5 C s 219 0.133739 9 C s 393 -0.102528 15 O s 89 -0.081646 4 C s 252 0.078604 10 C s 397 -0.078404 15 O s Vector 26 Occ=2.000000D+00 E=-7.338597D-01 MO Center= -1.5D-01, 7.0D-01, 9.2D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.261228 8 C s 248 -0.199512 10 C s 430 -0.170172 16 N s 277 -0.163057 11 C s 422 0.141838 16 N s 480 -0.137469 18 O s 451 -0.134914 17 O s 424 -0.124864 16 N py 484 -0.117728 18 O s 194 0.113251 8 C s Vector 27 Occ=2.000000D+00 E=-7.211619D-01 MO Center= 1.5D-01, -7.1D-01, 2.9D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.253407 4 C s 248 -0.211194 10 C s 43 -0.155831 2 N s 219 -0.148065 9 C s 314 0.126358 12 N s 37 0.123784 2 N py 252 -0.122176 10 C s 35 0.119201 2 N s 64 -0.118598 3 O s 6 -0.109216 1 O s Vector 28 Occ=2.000000D+00 E=-6.524798D-01 MO Center= -1.0D+00, -1.2D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.293038 7 C s 122 0.240953 5 C s 422 -0.135875 16 N s 169 0.125241 7 C s 43 0.120251 2 N s 430 0.116510 16 N s 35 -0.113954 2 N s 451 0.109668 17 O s 157 -0.106840 7 C s 6 0.099092 1 O s Vector 29 Occ=2.000000D+00 E=-6.196259D-01 MO Center= 8.0D-01, -1.3D-01, 3.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.221738 12 N s 219 -0.173894 9 C s 307 -0.148957 12 N px 335 -0.145446 13 O s 364 -0.145592 14 O s 249 0.143998 10 C px 277 -0.142875 11 C s 35 0.133444 2 N s 368 -0.134087 14 O s 339 -0.128809 13 O s Vector 30 Occ=2.000000D+00 E=-5.963351D-01 MO Center= 2.0D-01, -2.5D-01, 1.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 -0.284257 11 C s 219 0.279767 9 C s 35 0.168375 2 N s 250 0.124661 10 C py 64 -0.123854 3 O s 393 -0.115397 15 O s 68 -0.112888 3 O s 273 0.103024 11 C s 223 0.096707 9 C s 94 -0.095069 4 C px Vector 31 Occ=2.000000D+00 E=-5.517922D-01 MO Center= -7.6D-01, 1.3D-01, -1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.306229 7 C s 122 -0.207531 5 C s 422 0.115248 16 N s 157 -0.107538 7 C s 165 0.100092 7 C s 219 0.097962 9 C s 306 -0.098396 12 N s 126 -0.094208 5 C s 125 -0.093078 5 C pz 455 -0.093204 17 O s Vector 32 Occ=2.000000D+00 E=-5.105095D-01 MO Center= -3.4D-01, 1.4D+00, 1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.201736 16 N s 480 -0.171255 18 O s 484 -0.168172 18 O s 395 -0.149979 15 O py 190 -0.146432 8 C s 220 0.145540 9 C px 194 -0.127929 8 C s 455 -0.125629 17 O s 426 0.124453 16 N s 122 0.115151 5 C s Vector 33 Occ=2.000000D+00 E=-4.784744D-01 MO Center= 6.8D-01, -5.8D-01, 2.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.219451 12 N s 35 -0.182845 2 N s 339 -0.182609 13 O s 248 -0.178323 10 C s 335 -0.171969 13 O s 68 0.170972 3 O s 64 0.158774 3 O s 368 -0.155850 14 O s 364 -0.147732 14 O s 93 0.142181 4 C s Vector 34 Occ=2.000000D+00 E=-4.522376D-01 MO Center= -3.2D-01, -2.8D-01, 6.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.158572 3 O s 64 0.137093 3 O s 455 0.136844 17 O s 451 0.136142 17 O s 10 0.129163 1 O s 169 -0.129490 7 C s 35 -0.124286 2 N s 484 0.124761 18 O s 368 0.123816 14 O s 422 -0.118273 16 N s Vector 35 Occ=2.000000D+00 E=-4.409363D-01 MO Center= -6.4D-02, -2.5D-01, 1.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 395 0.182865 15 O py 10 0.179252 1 O s 6 0.165963 1 O s 399 0.128598 15 O py 391 0.125884 15 O py 37 0.124535 2 N py 277 -0.123990 11 C s 451 -0.123730 17 O s 455 -0.112472 17 O s 248 0.108214 10 C s Vector 36 Occ=2.000000D+00 E=-4.332662D-01 MO Center= 6.5D-01, 7.3D-01, 3.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 0.141865 13 O s 424 0.134318 16 N py 221 0.133128 9 C py 335 0.127890 13 O s 430 0.127296 16 N s 455 -0.122597 17 O s 250 -0.119048 10 C py 220 -0.110204 9 C px 278 0.106410 11 C px 451 -0.104743 17 O s Vector 37 Occ=2.000000D+00 E=-4.216827D-01 MO Center= -2.5D-01, -1.4D-01, 2.3D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.239293 7 C s 425 -0.175874 16 N pz 38 -0.151227 2 N pz 130 -0.151061 5 C s 126 0.144512 5 C s 309 -0.133581 12 N pz 43 0.128823 2 N s 133 0.123615 5 C pz 430 0.116253 16 N s 421 -0.115394 16 N pz Vector 38 Occ=2.000000D+00 E=-4.173845D-01 MO Center= -1.2D+00, -9.4D-01, -3.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.249540 2 N pz 34 0.163828 2 N pz 42 0.158507 2 N pz 425 -0.152833 16 N pz 9 0.127842 1 O pz 67 0.106820 3 O pz 421 -0.100341 16 N pz 429 -0.098868 16 N pz 13 0.095576 1 O pz 65 -0.090912 3 O px Vector 39 Occ=2.000000D+00 E=-4.123680D-01 MO Center= 2.0D+00, -3.4D-01, 7.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.201711 12 N px 309 -0.176992 12 N pz 303 0.133588 12 N px 313 -0.128090 12 N pz 368 -0.127592 14 O s 367 -0.123224 14 O pz 305 -0.115807 12 N pz 364 -0.109728 14 O s 338 -0.100069 13 O pz 366 0.099413 14 O py Vector 40 Occ=2.000000D+00 E=-4.106887D-01 MO Center= 7.6D-01, 5.2D-03, 3.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 0.207500 12 N pz 425 -0.166288 16 N pz 305 0.136205 12 N pz 368 -0.130824 14 O s 313 0.125902 12 N pz 364 -0.110852 14 O s 429 -0.110258 16 N pz 338 0.108891 13 O pz 421 -0.109186 16 N pz 126 0.103655 5 C s Vector 41 Occ=2.000000D+00 E=-4.055792D-01 MO Center= -1.3D+00, -2.2D-01, -3.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 0.182013 18 O s 423 0.176290 16 N px 36 -0.163292 2 N px 480 0.153145 18 O s 68 -0.151968 3 O s 64 -0.124572 3 O s 481 -0.117718 18 O px 419 0.116560 16 N px 93 0.113920 4 C s 32 -0.107390 2 N px Vector 42 Occ=2.000000D+00 E=-3.936033D-01 MO Center= -1.4D+00, -3.3D-01, -3.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.174159 1 O s 484 -0.172720 18 O s 68 -0.160711 3 O s 423 -0.155883 16 N px 36 -0.154223 2 N px 169 0.144738 7 C s 8 -0.140822 1 O py 481 0.134764 18 O px 455 0.133416 17 O s 65 0.132616 3 O px Vector 43 Occ=2.000000D+00 E=-3.903229D-01 MO Center= 2.2D+00, -1.0D-01, 7.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -0.243825 13 O s 308 0.223984 12 N py 335 -0.190598 13 O s 368 0.183870 14 O s 337 -0.162514 13 O py 316 -0.157596 12 N py 304 0.145814 12 N py 364 0.137294 14 O s 336 -0.134106 13 O px 366 -0.127025 14 O py Vector 44 Occ=2.000000D+00 E=-3.716980D-01 MO Center= -5.6D-01, 6.8D-01, -1.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.143365 15 O px 481 -0.135714 18 O px 397 0.134722 15 O s 124 0.128062 5 C py 484 0.126259 18 O s 393 0.120885 15 O s 430 0.114355 16 N s 398 0.109949 15 O px 190 0.105790 8 C s 425 0.103059 16 N pz Vector 45 Occ=2.000000D+00 E=-3.449304D-01 MO Center= -3.1D-01, -2.7D-01, -6.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 0.145151 7 C px 123 0.137958 5 C px 278 0.124481 11 C px 250 -0.118107 10 C py 158 0.104281 7 C px 147 -0.103072 6 H s 515 0.100900 20 H s 119 0.097035 5 C px 279 0.094142 11 C py 94 -0.091459 4 C px Vector 46 Occ=2.000000D+00 E=-3.284157D-01 MO Center= 1.4D-01, 3.1D-01, -1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.133599 11 C py 222 0.125120 9 C pz 396 0.125236 15 O pz 250 -0.123977 10 C py 125 0.117933 5 C pz 169 -0.111753 7 C s 400 0.111055 15 O pz 164 -0.110396 7 C pz 395 -0.100202 15 O py 275 0.095492 11 C py Vector 47 Occ=2.000000D+00 E=-3.199228D-01 MO Center= 1.4D-01, 4.7D-01, -2.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.204254 15 O pz 400 0.170432 15 O pz 392 0.140043 15 O pz 163 -0.133509 7 C py 279 -0.122530 11 C py 221 -0.103568 9 C py 525 -0.101482 21 H s 535 0.097323 22 H s 159 -0.096146 7 C py 222 0.092640 9 C pz Vector 48 Occ=2.000000D+00 E=-3.123388D-01 MO Center= 1.5D-02, 1.0D+00, -3.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.215209 15 O px 398 0.172323 15 O px 390 0.148822 15 O px 505 0.135225 19 H s 222 -0.131919 9 C pz 397 0.129274 15 O s 164 -0.122085 7 C pz 396 -0.113894 15 O pz 400 -0.103041 15 O pz 125 0.101153 5 C pz Vector 49 Occ=2.000000D+00 E=-2.893691D-01 MO Center= -4.7D-01, 2.5D-01, -8.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.202244 7 C s 125 0.189845 5 C pz 164 -0.161981 7 C pz 515 0.151156 20 H s 430 -0.141993 16 N s 396 -0.131684 15 O pz 121 0.126618 5 C pz 162 0.127032 7 C px 130 0.117660 5 C s 168 -0.117346 7 C pz Vector 50 Occ=2.000000D+00 E=-2.710837D-01 MO Center= -8.4D-01, 5.5D-02, -1.2D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.191219 7 C py 525 0.164530 21 H s 124 -0.156650 5 C py 167 0.140527 7 C py 159 0.138154 7 C py 505 -0.132380 19 H s 128 -0.126613 5 C py 394 0.119791 15 O px 524 0.118874 21 H s 120 -0.105259 5 C py Vector 51 Occ=2.000000D+00 E=-2.566596D-01 MO Center= -8.0D-01, 1.9D-01, -9.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.193630 5 C px 162 -0.161785 7 C px 127 0.147779 5 C px 147 -0.147980 6 H s 515 -0.144527 20 H s 119 0.132949 5 C px 158 -0.116515 7 C px 166 -0.116142 7 C px 146 -0.113155 6 H s 514 -0.103463 20 H s Vector 52 Occ=2.000000D+00 E=-2.264943D-01 MO Center= 5.2D-01, -4.3D-01, 1.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.209512 11 C pz 251 0.170094 10 C pz 284 0.151723 11 C pz 169 -0.143262 7 C s 255 0.140408 10 C pz 276 0.137683 11 C pz 96 0.128134 4 C pz 396 -0.128033 15 O pz 400 -0.119251 15 O pz 247 0.111130 10 C pz Vector 53 Occ=2.000000D+00 E=-2.115564D-01 MO Center= -1.7D-01, 8.7D-01, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.221168 16 N s 452 -0.180427 17 O px 456 -0.169625 17 O px 169 0.164978 7 C s 336 0.151624 13 O px 453 0.151305 17 O py 482 0.150461 18 O py 486 0.140593 18 O py 457 0.137372 17 O py 340 0.136390 13 O px Vector 54 Occ=2.000000D+00 E=-2.020831D-01 MO Center= -1.4D+00, -1.3D+00, -3.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.252265 2 N s 66 -0.235062 3 O py 70 -0.221850 3 O py 8 -0.179793 1 O py 62 -0.165316 3 O py 12 -0.156272 1 O py 430 -0.155128 16 N s 482 -0.150283 18 O py 103 0.139575 4 C py 486 -0.140156 18 O py Vector 55 Occ=2.000000D+00 E=-2.008279D-01 MO Center= -1.6D+00, 1.9D+00, -5.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.274427 17 O pz 458 0.259732 17 O pz 483 -0.242967 18 O pz 487 -0.222189 18 O pz 450 0.189234 17 O pz 479 -0.167361 18 O pz 133 -0.108058 5 C pz 453 -0.104569 17 O py 481 0.100248 18 O px 452 -0.095770 17 O px Vector 56 Occ=2.000000D+00 E=-1.984711D-01 MO Center= -1.2D+00, -2.7D+00, -4.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.284045 1 O pz 67 -0.269041 3 O pz 13 0.260421 1 O pz 71 -0.248678 3 O pz 5 0.195553 1 O pz 63 -0.185059 3 O pz 65 0.122040 3 O px 69 0.110676 3 O px 7 -0.091275 1 O px 61 0.084638 3 O px Vector 57 Occ=2.000000D+00 E=-1.933474D-01 MO Center= 2.7D+00, -1.7D-01, 9.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 0.251371 14 O px 338 0.245390 13 O pz 314 0.237306 12 N s 369 0.233266 14 O px 342 0.223647 13 O pz 367 -0.181451 14 O pz 361 0.175712 14 O px 257 -0.169773 10 C px 334 0.169501 13 O pz 371 -0.167248 14 O pz Vector 58 Occ=2.000000D+00 E=-1.918833D-01 MO Center= 2.1D+00, 1.4D-01, 8.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 367 0.249205 14 O pz 371 0.229766 14 O pz 336 0.184798 13 O px 363 0.172480 14 O pz 340 0.161490 13 O px 252 0.158968 10 C s 338 -0.148562 13 O pz 482 -0.147711 18 O py 430 -0.145285 16 N s 365 0.140926 14 O px Vector 59 Occ=2.000000D+00 E=-1.824061D-01 MO Center= -8.2D-01, 1.8D+00, 1.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.288596 18 O py 486 0.273779 18 O py 452 0.228613 17 O px 456 0.211231 17 O px 478 0.200712 18 O py 488 -0.174292 18 O s 448 0.158792 17 O px 132 -0.151757 5 C py 431 -0.142174 16 N px 430 0.116030 16 N s Vector 60 Occ=2.000000D+00 E=-1.784469D-01 MO Center= -1.3D+00, -2.8D+00, -4.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.303248 3 O py 70 0.290046 3 O py 7 -0.267258 1 O px 11 -0.242637 1 O px 62 0.210691 3 O py 72 0.195534 3 O s 3 -0.187352 1 O px 44 0.184548 2 N px 14 -0.145119 1 O s 287 0.128607 11 C py Vector 61 Occ=2.000000D+00 E=-1.679508D-01 MO Center= 2.4D+00, 4.7D-01, 8.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.229748 13 O px 340 0.222833 13 O px 337 -0.213282 13 O py 365 -0.189656 14 O px 369 -0.189780 14 O px 341 -0.184294 13 O py 366 -0.176763 14 O py 316 0.165638 12 N py 332 0.157676 13 O px 333 -0.150812 13 O py Vector 62 Occ=2.000000D+00 E=-1.572421D-01 MO Center= -2.7D-01, 7.4D-01, 1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.197233 8 C pz 396 -0.185952 15 O pz 400 -0.181332 15 O pz 197 0.165145 8 C pz 201 0.138239 8 C pz 96 -0.130355 4 C pz 189 0.129505 8 C pz 392 -0.127316 15 O pz 222 0.120687 9 C pz 483 -0.119732 18 O pz Vector 63 Occ=2.000000D+00 E=-1.062040D-01 MO Center= 3.2D-02, -5.7D-02, 2.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 255 0.210386 10 C pz 251 0.204917 10 C pz 96 -0.172737 4 C pz 100 -0.172102 4 C pz 197 -0.163046 8 C pz 193 -0.157040 8 C pz 247 0.134506 10 C pz 259 0.116129 10 C pz 92 -0.113045 4 C pz 487 0.109008 18 O pz Vector 64 Occ=0.000000D+00 E= 8.706406D-03 MO Center= -5.2D-01, -1.0D+00, -8.1D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.239606 2 N pz 288 -0.232604 11 C pz 507 0.221564 19 H s 38 0.213051 2 N pz 43 0.212637 2 N s 284 -0.211864 11 C pz 71 -0.182404 3 O pz 131 -0.180142 5 C px 280 -0.177953 11 C pz 13 -0.167832 1 O pz Vector 65 Occ=0.000000D+00 E= 1.919731D-02 MO Center= 8.9D-01, 6.0D-01, 4.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 313 0.254027 12 N pz 309 0.223300 12 N pz 126 0.219808 5 C s 429 0.209734 16 N pz 149 -0.195513 6 H s 342 -0.186757 13 O pz 425 0.184322 16 N pz 226 -0.180395 9 C pz 371 -0.178057 14 O pz 133 0.170050 5 C pz Vector 66 Occ=0.000000D+00 E= 7.417322D-02 MO Center= 1.5D-01, -1.2D-01, -4.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.014095 7 C s 130 -1.208632 5 C s 133 0.925325 5 C pz 527 -0.800219 21 H s 507 -0.793880 19 H s 172 0.469258 7 C pz 259 -0.400804 10 C pz 517 -0.390343 20 H s 165 0.380140 7 C s 200 0.375869 8 C py Vector 67 Occ=0.000000D+00 E= 8.937195D-02 MO Center= -4.5D-01, 2.3D-02, -2.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.831808 7 C s 133 4.379810 5 C pz 130 -3.886597 5 C s 517 -2.393129 20 H s 199 1.997830 8 C px 102 1.854867 4 C px 172 1.862044 7 C pz 131 -1.820179 5 C px 430 1.747912 16 N s 43 1.540846 2 N s Vector 68 Occ=0.000000D+00 E= 1.076251D-01 MO Center= -5.2D-01, 9.5D-01, -2.1D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.332269 7 C s 130 -4.289583 5 C s 149 2.740391 6 H s 314 -2.658194 12 N s 200 2.502505 8 C py 133 2.468538 5 C pz 131 2.261372 5 C px 229 -2.247017 9 C py 547 2.052766 23 H s 257 1.790829 10 C px Vector 69 Occ=0.000000D+00 E= 1.130326D-01 MO Center= 5.7D-01, -5.0D-01, -7.4D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.732517 22 H s 287 5.326060 11 C py 229 3.302458 9 C py 103 -3.276368 4 C py 43 -2.466278 2 N s 286 -2.462770 11 C px 527 -2.310792 21 H s 547 -2.287450 23 H s 132 2.182969 5 C py 258 -2.132660 10 C py Vector 70 Occ=0.000000D+00 E= 1.142741D-01 MO Center= -1.6D+00, -1.3D-02, -1.4D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.564195 6 H s 131 3.150584 5 C px 517 -2.683363 20 H s 130 -2.261448 5 C s 430 2.090723 16 N s 169 1.749698 7 C s 507 1.648629 19 H s 256 -1.480487 10 C s 527 1.378663 21 H s 43 1.314446 2 N s Vector 71 Occ=0.000000D+00 E= 1.289123D-01 MO Center= -4.7D-01, -3.6D-01, -6.3D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.551007 7 C s 430 1.214068 16 N s 130 -1.191737 5 C s 104 1.108932 4 C pz 314 0.959215 12 N s 199 0.846833 8 C px 286 0.749265 11 C px 43 0.742711 2 N s 257 -0.679047 10 C px 288 -0.669946 11 C pz Vector 72 Occ=0.000000D+00 E= 1.329638D-01 MO Center= -1.3D+00, 4.5D-01, -2.0D+00, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 5.111570 19 H s 527 -2.860361 21 H s 547 2.338353 23 H s 149 -2.100309 6 H s 171 1.896962 7 C py 131 -1.848775 5 C px 517 -1.750037 20 H s 169 -1.705526 7 C s 229 -1.532427 9 C py 199 -1.229112 8 C px Vector 73 Occ=0.000000D+00 E= 1.343709D-01 MO Center= -3.8D-02, -4.9D-01, -9.0D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.216514 22 H s 131 -4.393146 5 C px 527 4.252187 21 H s 517 -4.124819 20 H s 149 -3.349996 6 H s 287 2.767773 11 C py 170 2.391659 7 C px 286 -2.314525 11 C px 430 2.190039 16 N s 43 1.978698 2 N s Vector 74 Occ=0.000000D+00 E= 1.506996D-01 MO Center= 7.7D-01, -2.6D-01, 5.3D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.797358 10 C px 169 8.260562 7 C s 199 6.714045 8 C px 102 6.439832 4 C px 43 6.247014 2 N s 430 6.053297 16 N s 314 -5.637191 12 N s 130 -4.901908 5 C s 103 4.353052 4 C py 133 3.476106 5 C pz Vector 75 Occ=0.000000D+00 E= 1.559346D-01 MO Center= -8.8D-01, 2.7D-01, 1.6D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.537414 7 C s 130 -7.474486 5 C s 430 7.054443 16 N s 43 6.972472 2 N s 102 4.650821 4 C px 199 4.095706 8 C px 133 4.023829 5 C pz 256 -3.659341 10 C s 101 -3.360536 4 C s 198 -3.312484 8 C s Vector 76 Occ=0.000000D+00 E= 1.616075D-01 MO Center= -4.8D-01, 8.9D-02, -2.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.981266 7 C s 133 12.705166 5 C pz 130 -11.544666 5 C s 172 8.260021 7 C pz 199 6.077617 8 C px 102 6.019326 4 C px 131 -5.744251 5 C px 149 -4.975058 6 H s 430 4.615504 16 N s 43 4.552786 2 N s Vector 77 Occ=0.000000D+00 E= 1.711373D-01 MO Center= -4.7D-01, -1.7D-01, -8.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 5.228739 5 C py 171 -3.701744 7 C py 314 -2.522024 12 N s 527 2.387479 21 H s 229 -2.173230 9 C py 14 2.142146 1 O s 102 2.150523 4 C px 257 2.129534 10 C px 45 2.066253 2 N py 133 1.954969 5 C pz Vector 78 Occ=0.000000D+00 E= 1.730536D-01 MO Center= -6.4D-01, -2.8D-02, -2.3D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.758949 8 C py 430 -7.091602 16 N s 103 6.685494 4 C py 43 4.791628 2 N s 527 -4.580349 21 H s 132 -4.294867 5 C py 199 -3.975713 8 C px 507 3.979920 19 H s 537 3.655587 22 H s 171 3.390580 7 C py Vector 79 Occ=0.000000D+00 E= 1.876690D-01 MO Center= 2.7D-01, 2.1D-01, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.202627 7 C s 229 -4.083415 9 C py 537 -3.091822 22 H s 200 2.992055 8 C py 430 -2.600505 16 N s 43 -2.136036 2 N s 401 2.104645 15 O s 256 1.768912 10 C s 287 -1.728018 11 C py 133 1.625677 5 C pz Vector 80 Occ=0.000000D+00 E= 1.883800D-01 MO Center= 5.8D-01, -2.2D-01, -7.1D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.227520 7 C s 130 -8.152067 5 C s 133 6.447701 5 C pz 199 4.464968 8 C px 102 3.787559 4 C px 430 3.649086 16 N s 172 3.490365 7 C pz 198 -3.459848 8 C s 101 -3.330012 4 C s 256 -3.242516 10 C s Vector 81 Occ=0.000000D+00 E= 2.003844D-01 MO Center= 4.1D-01, 6.7D-01, -5.4D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.824819 12 N s 132 5.234413 5 C py 257 -4.932453 10 C px 229 4.679215 9 C py 169 3.721292 7 C s 103 -3.585139 4 C py 287 3.589518 11 C py 343 -3.532684 13 O s 228 3.385898 9 C px 537 2.842480 22 H s Vector 82 Occ=0.000000D+00 E= 2.037399D-01 MO Center= 2.2D-02, -1.5D-01, 4.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.427161 2 N s 169 -5.965420 7 C s 103 3.304055 4 C py 230 3.042252 9 C pz 14 -2.967657 1 O s 132 2.617881 5 C py 102 2.553336 4 C px 517 2.496644 20 H s 287 -2.347972 11 C py 72 -2.286409 3 O s Vector 83 Occ=0.000000D+00 E= 2.079118D-01 MO Center= -6.7D-01, 3.2D-02, -4.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.880667 7 C s 132 -3.749032 5 C py 133 3.139174 5 C pz 43 2.964394 2 N s 287 -2.966036 11 C py 259 -2.844210 10 C pz 527 -2.748691 21 H s 200 2.719134 8 C py 430 -2.654322 16 N s 229 -2.565520 9 C py Vector 84 Occ=0.000000D+00 E= 2.089158D-01 MO Center= 1.2D-01, -3.2D-01, -4.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.179707 7 C s 314 7.833478 12 N s 257 -5.418290 10 C px 133 5.336489 5 C pz 130 -4.311916 5 C s 131 -4.244503 5 C px 43 2.739307 2 N s 228 2.537551 9 C px 517 -2.533245 20 H s 170 2.440341 7 C px Vector 85 Occ=0.000000D+00 E= 2.179703D-01 MO Center= -1.8D-01, -7.0D-01, -2.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.613342 7 C s 130 -6.925367 5 C s 199 5.504453 8 C px 287 4.664550 11 C py 537 4.312276 22 H s 149 4.030194 6 H s 257 3.866390 10 C px 430 3.751677 16 N s 133 3.425785 5 C pz 314 -3.238504 12 N s Vector 86 Occ=0.000000D+00 E= 2.204091D-01 MO Center= -7.2D-01, -2.5D-01, -3.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 5.370022 5 C px 430 -5.002398 16 N s 287 -4.793952 11 C py 286 3.986948 11 C px 201 3.890271 8 C pz 149 3.316581 6 H s 537 -3.311096 22 H s 133 -3.115360 5 C pz 507 3.097535 19 H s 104 3.024240 4 C pz Vector 87 Occ=0.000000D+00 E= 2.264321D-01 MO Center= -5.6D-01, 2.6D-01, -5.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.034891 7 C s 130 -10.735187 5 C s 172 5.490113 7 C pz 133 5.125967 5 C pz 131 4.806074 5 C px 198 -4.285496 8 C s 285 -3.719778 11 C s 101 -3.690623 4 C s 227 -3.697689 9 C s 102 3.552872 4 C px Vector 88 Occ=0.000000D+00 E= 2.278482D-01 MO Center= -1.7D-01, -5.5D-01, -5.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 -6.260509 11 C py 43 6.072974 2 N s 169 5.869342 7 C s 537 -5.854521 22 H s 286 5.244585 11 C px 131 4.807352 5 C px 149 4.734871 6 H s 103 4.185904 4 C py 104 3.153736 4 C pz 257 -2.814114 10 C px Vector 89 Occ=0.000000D+00 E= 2.353615D-01 MO Center= 1.3D-01, -5.1D-01, 1.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.200060 12 N s 229 6.580316 9 C py 259 -5.383417 10 C pz 257 -5.241947 10 C px 169 -5.144086 7 C s 102 -4.987789 4 C px 430 4.946062 16 N s 200 -4.041701 8 C py 488 -3.657734 18 O s 372 -3.631523 14 O s Vector 90 Occ=0.000000D+00 E= 2.434366D-01 MO Center= 4.2D-01, 1.3D-01, -5.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.883381 7 C s 200 8.922582 8 C py 133 7.723470 5 C pz 430 -5.530105 16 N s 130 -5.236002 5 C s 229 -5.173436 9 C py 201 -4.570016 8 C pz 517 4.227197 20 H s 170 -3.648426 7 C px 258 3.648551 10 C py Vector 91 Occ=0.000000D+00 E= 2.455625D-01 MO Center= -1.7D-01, 5.4D-01, -3.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.584889 7 C s 201 5.561858 8 C pz 230 -4.952037 9 C pz 314 4.911452 12 N s 131 4.745894 5 C px 488 4.372284 18 O s 259 4.242632 10 C pz 430 -4.022602 16 N s 130 -3.914026 5 C s 517 3.905291 20 H s Vector 92 Occ=0.000000D+00 E= 2.468502D-01 MO Center= 2.9D-01, 3.6D-01, -3.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.399359 2 N s 314 6.442842 12 N s 131 -5.330600 5 C px 430 4.600507 16 N s 102 4.484837 4 C px 170 4.465420 7 C px 517 -4.102516 20 H s 200 -3.713609 8 C py 507 3.549383 19 H s 130 -3.495270 5 C s Vector 93 Occ=0.000000D+00 E= 2.515297D-01 MO Center= -8.9D-01, -2.8D-01, -1.1D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.009841 7 C s 130 -7.265929 5 C s 527 6.829692 21 H s 133 6.308887 5 C pz 14 -5.571480 1 O s 43 5.126552 2 N s 171 -4.983559 7 C py 72 4.743955 3 O s 172 4.725976 7 C pz 104 4.582478 4 C pz Vector 94 Occ=0.000000D+00 E= 2.535569D-01 MO Center= 3.3D-01, 3.6D-01, -2.5D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.807937 16 N s 316 7.391273 12 N py 343 -6.851034 13 O s 229 6.405114 9 C py 258 -5.987859 10 C py 459 -5.928259 17 O s 287 5.692078 11 C py 200 -5.643795 8 C py 133 -5.099842 5 C pz 314 4.938857 12 N s Vector 95 Occ=0.000000D+00 E= 2.567419D-01 MO Center= -3.3D-01, 1.4D-01, 1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.490641 7 C s 257 8.483521 10 C px 133 8.148847 5 C pz 199 7.754689 8 C px 43 -6.597745 2 N s 103 -5.960433 4 C py 229 5.686719 9 C py 314 -5.308046 12 N s 149 5.066618 6 H s 130 -4.873052 5 C s Vector 96 Occ=0.000000D+00 E= 2.608603D-01 MO Center= 5.9D-01, -7.3D-01, -3.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.794438 12 N s 169 -8.058803 7 C s 537 -6.433015 22 H s 287 -5.652830 11 C py 430 5.376769 16 N s 200 -4.188901 8 C py 488 -4.149296 18 O s 199 3.809923 8 C px 228 -3.610383 9 C px 372 -3.579987 14 O s Vector 97 Occ=0.000000D+00 E= 2.641237D-01 MO Center= -1.4D-01, 1.2D-01, -3.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.488654 7 C s 257 -11.597419 10 C px 131 10.501801 5 C px 228 10.460455 9 C px 314 9.228452 12 N s 133 9.093132 5 C pz 286 8.336659 11 C px 102 -6.475188 4 C px 199 -5.972668 8 C px 72 5.860680 3 O s Vector 98 Occ=0.000000D+00 E= 2.732483D-01 MO Center= -4.1D-01, -1.0D-02, -4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.258284 7 C s 130 -8.899251 5 C s 103 -7.013346 4 C py 172 6.037472 7 C pz 314 -5.187330 12 N s 287 4.780999 11 C py 133 4.300032 5 C pz 104 4.239927 4 C pz 459 4.238644 17 O s 201 4.191124 8 C pz Vector 99 Occ=0.000000D+00 E= 2.792014D-01 MO Center= -6.3D-01, 3.8D-01, -9.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.023873 16 N s 200 -11.167507 8 C py 43 -9.872718 2 N s 103 -9.385225 4 C py 199 7.575247 8 C px 459 -5.618630 17 O s 169 5.101076 7 C s 132 4.664077 5 C py 14 4.345143 1 O s 130 -3.653546 5 C s Vector 100 Occ=0.000000D+00 E= 2.835145D-01 MO Center= -3.0D-01, 1.6D-01, -6.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.893976 7 C s 316 -8.175461 12 N py 132 -6.920356 5 C py 133 6.072892 5 C pz 372 -5.953109 14 O s 343 5.845033 13 O s 130 -5.780804 5 C s 200 5.780600 8 C py 131 -5.425512 5 C px 172 5.285974 7 C pz Vector 101 Occ=0.000000D+00 E= 2.863248D-01 MO Center= -7.6D-01, -3.2D-01, -2.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 42.169290 7 C s 130 -23.232249 5 C s 43 22.883154 2 N s 133 21.119590 5 C pz 430 17.296854 16 N s 102 11.846370 4 C px 199 10.948830 8 C px 172 10.567396 7 C pz 256 -9.963782 10 C s 101 -8.992267 4 C s Vector 102 Occ=0.000000D+00 E= 2.926272D-01 MO Center= -3.0D-01, -7.3D-02, -5.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.582959 7 C s 43 8.742146 2 N s 314 -8.679950 12 N s 103 6.622697 4 C py 14 -6.585743 1 O s 257 5.318375 10 C px 45 -5.089712 2 N py 372 4.666272 14 O s 172 4.599555 7 C pz 229 4.195095 9 C py Vector 103 Occ=0.000000D+00 E= 2.940845D-01 MO Center= -6.4D-01, -6.5D-01, -6.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.976159 7 C s 314 -11.042673 12 N s 133 10.929955 5 C pz 43 -8.866464 2 N s 103 -8.458495 4 C py 257 7.745459 10 C px 199 6.168026 8 C px 200 -6.048061 8 C py 132 5.763271 5 C py 459 -5.221383 17 O s Vector 104 Occ=0.000000D+00 E= 2.970607D-01 MO Center= 5.8D-01, -1.6D-01, 6.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -16.628080 12 N s 43 15.390233 2 N s 257 14.907760 10 C px 103 11.473795 4 C py 104 9.234734 4 C pz 102 8.435507 4 C px 259 8.393248 10 C pz 287 -7.095792 11 C py 343 7.055447 13 O s 258 6.803329 10 C py Vector 105 Occ=0.000000D+00 E= 3.011992D-01 MO Center= -1.9D-01, -2.3D-01, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.335434 10 C px 430 13.592015 16 N s 314 -12.075223 12 N s 199 10.859390 8 C px 102 8.434955 4 C px 43 7.692176 2 N s 133 7.443611 5 C pz 169 7.255290 7 C s 286 -7.061112 11 C px 488 -6.102991 18 O s Vector 106 Occ=0.000000D+00 E= 3.048746D-01 MO Center= -2.9D-01, -6.0D-01, -3.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.399400 7 C s 133 15.478917 5 C pz 130 -11.442826 5 C s 102 9.668607 4 C px 44 -8.955832 2 N px 72 -8.194366 3 O s 14 5.454151 1 O s 43 5.003271 2 N s 199 4.912199 8 C px 200 4.898002 8 C py Vector 107 Occ=0.000000D+00 E= 3.116260D-01 MO Center= 2.6D-01, 7.7D-02, 3.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.564045 12 N s 43 -12.160766 2 N s 257 -11.703230 10 C px 169 9.074730 7 C s 200 7.809393 8 C py 103 -7.578764 4 C py 430 -7.058350 16 N s 102 -6.704468 4 C px 133 6.676241 5 C pz 132 -6.061198 5 C py Vector 108 Occ=0.000000D+00 E= 3.174631D-01 MO Center= -3.6D-01, -1.2D-01, 2.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.664931 16 N s 200 -11.500480 8 C py 199 10.474111 8 C px 286 9.795047 11 C px 488 -9.182585 18 O s 258 -8.704450 10 C py 316 8.522632 12 N py 102 -7.690286 4 C px 431 -7.354722 16 N px 72 7.298282 3 O s Vector 109 Occ=0.000000D+00 E= 3.238018D-01 MO Center= -1.7D-01, -1.0D-01, -3.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.578595 7 C s 430 18.152186 16 N s 130 -13.084213 5 C s 199 10.817670 8 C px 102 9.890576 4 C px 133 9.864134 5 C pz 131 -8.674855 5 C px 200 -7.054293 8 C py 172 6.185485 7 C pz 256 -5.406913 10 C s Vector 110 Occ=0.000000D+00 E= 3.292877D-01 MO Center= -5.0D-01, -9.8D-02, -2.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.233109 5 C py 43 -7.711812 2 N s 103 -7.083412 4 C py 200 -6.707446 8 C py 14 6.282530 1 O s 459 -5.973035 17 O s 316 -5.648099 12 N py 431 5.464834 16 N px 372 -5.214909 14 O s 228 5.172430 9 C px Vector 111 Occ=0.000000D+00 E= 3.314519D-01 MO Center= -1.2D-01, -8.3D-02, -2.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.252241 7 C s 43 16.345012 2 N s 130 -10.577850 5 C s 133 7.810917 5 C pz 199 7.343860 8 C px 172 5.319342 7 C pz 316 5.133073 12 N py 256 -4.936365 10 C s 103 4.810726 4 C py 102 4.596089 4 C px Vector 112 Occ=0.000000D+00 E= 3.391428D-01 MO Center= 3.1D-01, 3.8D-01, -2.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.665078 16 N s 169 8.260274 7 C s 199 6.874446 8 C px 229 6.674924 9 C py 258 -5.997024 10 C py 130 -5.517284 5 C s 200 -5.177157 8 C py 316 5.005046 12 N py 343 -4.663577 13 O s 459 -4.532602 17 O s Vector 113 Occ=0.000000D+00 E= 3.457825D-01 MO Center= 1.5D-01, -2.8D-02, 1.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.262786 7 C s 430 8.059858 16 N s 133 6.822021 5 C pz 286 4.433456 11 C px 104 -4.299829 4 C pz 200 -4.311416 8 C py 201 -3.703664 8 C pz 130 -3.673964 5 C s 102 -3.645038 4 C px 343 -3.570058 13 O s Vector 114 Occ=0.000000D+00 E= 3.524686D-01 MO Center= 9.5D-01, -3.4D-02, 7.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.936708 7 C s 314 8.797986 12 N s 430 6.696168 16 N s 132 -5.800638 5 C py 372 -5.786027 14 O s 133 5.563185 5 C pz 130 -5.455936 5 C s 316 -5.022133 12 N py 488 -4.489605 18 O s 257 -4.370844 10 C px Vector 115 Occ=0.000000D+00 E= 3.535760D-01 MO Center= 2.4D-01, -1.8D-01, 3.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.943658 7 C s 133 11.177200 5 C pz 228 8.038814 9 C px 130 -6.227596 5 C s 430 -5.673808 16 N s 229 -5.643545 9 C py 488 5.640030 18 O s 316 -5.567851 12 N py 431 5.553686 16 N px 200 5.481278 8 C py Vector 116 Occ=0.000000D+00 E= 3.565391D-01 MO Center= 2.4D-01, 5.6D-01, 3.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.633105 16 N s 169 9.486952 7 C s 314 7.612428 12 N s 257 -6.882956 10 C px 43 6.312339 2 N s 130 -6.040559 5 C s 228 6.022133 9 C px 259 -4.895543 10 C pz 229 4.795036 9 C py 133 4.646799 5 C pz Vector 117 Occ=0.000000D+00 E= 3.648285D-01 MO Center= -5.5D-01, 1.8D-01, 5.2D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.265528 16 N s 200 -7.954643 8 C py 43 -6.934313 2 N s 104 -5.975162 4 C pz 229 5.765765 9 C py 171 5.692903 7 C py 103 -5.602632 4 C py 258 -5.372017 10 C py 287 5.304934 11 C py 201 5.177239 8 C pz Vector 118 Occ=0.000000D+00 E= 3.693134D-01 MO Center= -4.2D-01, -1.8D-01, 3.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 13.445754 5 C py 43 11.737784 2 N s 430 -9.870049 16 N s 431 8.154480 16 N px 488 7.488587 18 O s 199 -7.408890 8 C px 257 -6.941247 10 C px 169 -6.433788 7 C s 432 6.442599 16 N py 228 5.493693 9 C px Vector 119 Occ=0.000000D+00 E= 3.730842D-01 MO Center= 1.3D-01, -4.5D-01, -9.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.793980 2 N s 169 12.634390 7 C s 102 10.981128 4 C px 130 -10.922893 5 C s 314 10.468619 12 N s 103 8.819749 4 C py 430 8.061587 16 N s 256 -7.791979 10 C s 72 -6.920280 3 O s 287 -6.901854 11 C py Vector 120 Occ=0.000000D+00 E= 3.756385D-01 MO Center= -4.4D-01, -2.0D-01, 6.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 9.060678 16 N s 132 -7.166708 5 C py 44 5.992388 2 N px 43 5.702430 2 N s 229 -5.575591 9 C py 14 -5.357327 1 O s 286 4.520559 11 C px 45 -4.056600 2 N py 103 4.032680 4 C py 257 -4.024245 10 C px Vector 121 Occ=0.000000D+00 E= 3.824483D-01 MO Center= 2.5D-01, 1.1D-01, -3.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.398512 7 C s 172 3.665916 7 C pz 516 -3.621910 20 H s 223 3.560884 9 C s 286 -3.527272 11 C px 430 -3.435024 16 N s 317 -3.341362 12 N pz 259 2.921362 10 C pz 130 -2.811229 5 C s 431 2.737207 16 N px Vector 122 Occ=0.000000D+00 E= 3.899970D-01 MO Center= 3.7D-01, -1.8D-01, 2.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 6.193385 11 C py 169 5.162829 7 C s 430 4.950135 16 N s 132 4.471894 5 C py 258 -4.350341 10 C py 229 4.256032 9 C py 537 4.137141 22 H s 130 -3.993130 5 C s 288 -3.871560 11 C pz 104 3.794739 4 C pz Vector 123 Occ=0.000000D+00 E= 3.937907D-01 MO Center= -7.8D-01, -2.9D-01, -2.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.674474 7 C s 131 -6.358050 5 C px 132 -6.090026 5 C py 200 5.269839 8 C py 149 -5.119483 6 H s 133 4.406609 5 C pz 148 -3.539699 6 H s 43 -3.282354 2 N s 44 3.151877 2 N px 45 -2.709248 2 N py Vector 124 Occ=0.000000D+00 E= 4.005149D-01 MO Center= 1.6D-01, -1.2D-01, 3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.711675 7 C s 130 -7.018621 5 C s 287 5.543201 11 C py 133 5.143484 5 C pz 131 4.624093 5 C px 537 4.157641 22 H s 285 -4.008495 11 C s 230 -3.717711 9 C pz 201 3.582190 8 C pz 103 -3.426959 4 C py Vector 125 Occ=0.000000D+00 E= 4.064039D-01 MO Center= -2.3D-01, 7.3D-01, 2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.639001 7 C s 132 9.284662 5 C py 43 7.563568 2 N s 287 6.111078 11 C py 103 -5.587081 4 C py 229 5.297331 9 C py 133 5.256054 5 C pz 316 5.024078 12 N py 259 -4.532785 10 C pz 488 -4.296024 18 O s Vector 126 Occ=0.000000D+00 E= 4.088420D-01 MO Center= 2.3D-01, 2.6D-01, 6.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.642424 7 C s 130 -10.018748 5 C s 229 -9.205277 9 C py 133 9.070571 5 C pz 200 7.510625 8 C py 259 -5.873319 10 C pz 316 -5.128017 12 N py 44 -4.978192 2 N px 102 4.624566 4 C px 132 -4.567474 5 C py Vector 127 Occ=0.000000D+00 E= 4.104126D-01 MO Center= -3.1D-01, 3.9D-01, -1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 6.330637 5 C px 286 4.609008 11 C px 171 -4.412864 7 C py 102 -4.192485 4 C px 488 -4.095500 18 O s 44 3.925311 2 N px 431 -3.855311 16 N px 14 -3.602203 1 O s 72 3.407140 3 O s 149 3.312758 6 H s Vector 128 Occ=0.000000D+00 E= 4.135254D-01 MO Center= -9.7D-03, -7.9D-02, -3.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.146546 7 C s 286 8.884734 11 C px 199 6.907331 8 C px 104 6.339194 4 C pz 102 -4.730936 4 C px 130 -4.693397 5 C s 537 -4.572742 22 H s 431 -4.534911 16 N px 401 -4.092796 15 O s 200 -3.787738 8 C py Vector 129 Occ=0.000000D+00 E= 4.172248D-01 MO Center= 2.1D-01, 5.0D-01, 3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 11.658844 5 C px 286 11.132225 11 C px 102 -9.478452 4 C px 199 -9.252616 8 C px 169 9.010868 7 C s 257 -8.315271 10 C px 228 7.749973 9 C px 316 6.689239 12 N py 44 6.596584 2 N px 72 6.110819 3 O s Vector 130 Occ=0.000000D+00 E= 4.209552D-01 MO Center= -5.0D-01, -8.6D-02, -7.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.204239 7 C s 130 -11.486183 5 C s 430 7.340243 16 N s 172 6.182178 7 C pz 259 -5.300047 10 C pz 101 -4.877397 4 C s 198 -4.809341 8 C s 43 4.746953 2 N s 133 4.620956 5 C pz 256 -4.612854 10 C s Vector 131 Occ=0.000000D+00 E= 4.318922D-01 MO Center= -2.4D-01, 1.0D+00, 2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 12.384470 8 C px 228 -10.585319 9 C px 133 9.489825 5 C pz 257 9.376295 10 C px 201 -9.323929 8 C pz 102 7.519256 4 C px 286 -7.098548 11 C px 431 -6.535163 16 N px 230 5.680698 9 C pz 131 -5.246713 5 C px Vector 132 Occ=0.000000D+00 E= 4.336314D-01 MO Center= -2.4D-01, 2.4D-01, -2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.865557 7 C s 316 -7.495861 12 N py 130 -5.829417 5 C s 43 5.486611 2 N s 433 5.480529 16 N pz 102 5.281964 4 C px 258 5.104164 10 C py 229 -5.006731 9 C py 133 4.474246 5 C pz 343 4.347064 13 O s Vector 133 Occ=0.000000D+00 E= 4.355052D-01 MO Center= 7.7D-01, 1.3D-01, 3.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 9.111237 12 N py 200 -8.101932 8 C py 169 7.562962 7 C s 430 7.553893 16 N s 132 7.442839 5 C py 44 -6.796046 2 N px 258 -5.909782 10 C py 343 -5.325117 13 O s 102 5.146449 4 C px 103 -5.065306 4 C py Vector 134 Occ=0.000000D+00 E= 4.369293D-01 MO Center= -4.6D-01, -2.2D-01, -1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 13.609282 8 C py 132 -11.244888 5 C py 432 -9.719182 16 N py 103 8.674667 4 C py 104 8.392668 4 C pz 130 -5.606214 5 C s 169 5.525371 7 C s 288 -5.089403 11 C pz 45 -4.988739 2 N py 102 4.963446 4 C px Vector 135 Occ=0.000000D+00 E= 4.402377D-01 MO Center= 3.9D-01, -2.2D-01, -1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.276236 7 C s 102 11.872190 4 C px 199 11.337302 8 C px 130 -9.997472 5 C s 259 9.782141 10 C pz 201 9.380563 8 C pz 230 -9.250473 9 C pz 257 9.028372 10 C px 44 -8.437134 2 N px 430 7.655550 16 N s Vector 136 Occ=0.000000D+00 E= 4.426707D-01 MO Center= -4.9D-01, 9.0D-01, 1.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.644347 10 C px 546 8.651817 23 H s 229 8.349352 9 C py 286 -8.153770 11 C px 401 -6.924767 15 O s 199 6.235892 8 C px 102 6.084212 4 C px 228 -5.951565 9 C px 200 -5.610793 8 C py 131 -4.795747 5 C px Vector 137 Occ=0.000000D+00 E= 4.473553D-01 MO Center= 2.1D-01, -3.2D-01, 2.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.562607 10 C px 287 -7.996715 11 C py 103 7.932537 4 C py 169 -6.406657 7 C s 315 -5.900991 12 N px 104 4.891825 4 C pz 228 -4.911266 9 C px 314 4.802007 12 N s 200 -4.589109 8 C py 401 4.596341 15 O s Vector 138 Occ=0.000000D+00 E= 4.495399D-01 MO Center= 4.4D-01, -1.2D-01, 8.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.500676 7 C s 130 -10.625809 5 C s 133 8.720637 5 C pz 286 8.615444 11 C px 103 -8.567909 4 C py 132 8.251729 5 C py 287 7.988593 11 C py 316 7.628695 12 N py 43 7.206779 2 N s 314 -6.683751 12 N s Vector 139 Occ=0.000000D+00 E= 4.591467D-01 MO Center= -8.1D-02, -7.0D-01, 3.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 11.756333 5 C py 169 -11.411865 7 C s 229 8.854662 9 C py 45 8.383975 2 N py 287 8.188386 11 C py 103 -7.689861 4 C py 258 -7.269778 10 C py 14 7.127809 1 O s 257 6.866439 10 C px 315 -6.370336 12 N px Vector 140 Occ=0.000000D+00 E= 4.603014D-01 MO Center= 3.1D-01, -3.9D-01, 1.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 258 8.099288 10 C py 316 -7.492886 12 N py 228 5.405630 9 C px 169 -5.372669 7 C s 401 -5.288312 15 O s 287 -5.146907 11 C py 343 4.887682 13 O s 45 4.852422 2 N py 431 4.840429 16 N px 132 4.552918 5 C py Vector 141 Occ=0.000000D+00 E= 4.645316D-01 MO Center= -6.5D-02, -1.6D-01, 1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 13.020559 5 C py 286 -7.486771 11 C px 44 -7.447071 2 N px 316 -7.173048 12 N py 200 -6.095190 8 C py 104 5.928826 4 C pz 102 5.838260 4 C px 430 -5.830016 16 N s 343 5.704622 13 O s 46 -5.423285 2 N pz Vector 142 Occ=0.000000D+00 E= 4.739116D-01 MO Center= 4.4D-01, 5.3D-02, 2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 10.416675 15 O s 169 9.427931 7 C s 257 -9.453957 10 C px 546 -8.374757 23 H s 228 8.011455 9 C px 44 7.960757 2 N px 315 7.448456 12 N px 97 -6.237616 4 C s 102 -5.780874 4 C px 286 5.547932 11 C px Vector 143 Occ=0.000000D+00 E= 4.767471D-01 MO Center= -4.1D-03, -5.3D-01, -1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.786854 7 C s 43 10.275283 2 N s 130 -9.683737 5 C s 430 9.305759 16 N s 133 7.416223 5 C pz 252 -6.873530 10 C s 14 -6.497663 1 O s 45 -6.007698 2 N py 228 5.911310 9 C px 287 5.273815 11 C py Vector 144 Occ=0.000000D+00 E= 4.859328D-01 MO Center= -1.0D-01, 1.1D+00, 1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 10.348043 8 C px 200 -9.652923 8 C py 194 8.860818 8 C s 432 8.769434 16 N py 430 8.656973 16 N s 169 7.382693 7 C s 431 -7.307938 16 N px 228 -6.242205 9 C px 546 -5.523279 23 H s 133 5.308677 5 C pz Vector 145 Occ=0.000000D+00 E= 4.966487D-01 MO Center= 5.6D-01, 1.1D-01, 1.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 12.259229 11 C px 102 -10.012762 4 C px 257 -9.288120 10 C px 200 -8.425865 8 C py 229 8.037192 9 C py 258 -7.975969 10 C py 132 7.780701 5 C py 316 7.758262 12 N py 44 6.958712 2 N px 287 6.924368 11 C py Vector 146 Occ=0.000000D+00 E= 5.015406D-01 MO Center= 2.7D-01, 7.0D-02, 1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.309468 7 C s 314 14.616486 12 N s 130 -11.031543 5 C s 43 10.751403 2 N s 228 8.054622 9 C px 372 -8.036459 14 O s 133 7.667953 5 C pz 257 -7.372336 10 C px 343 -6.263237 13 O s 102 5.556356 4 C px Vector 147 Occ=0.000000D+00 E= 5.060096D-01 MO Center= 2.0D-01, -7.1D-01, -1.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 24.302740 2 N s 314 13.220684 12 N s 257 -12.165344 10 C px 132 9.210963 5 C py 287 8.601538 11 C py 229 8.557665 9 C py 72 -8.494137 3 O s 315 7.891416 12 N px 343 -7.361301 13 O s 258 -7.317995 10 C py Vector 148 Occ=0.000000D+00 E= 5.155127D-01 MO Center= 3.7D-01, 3.6D-02, 3.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 23.730447 12 N s 169 20.390811 7 C s 430 -14.016828 16 N s 43 -13.698040 2 N s 257 -11.098571 10 C px 133 10.894780 5 C pz 200 9.738555 8 C py 130 -9.532876 5 C s 372 -8.741431 14 O s 459 8.039811 17 O s Vector 149 Occ=0.000000D+00 E= 5.304659D-01 MO Center= -1.1D+00, 1.1D-02, -2.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.566784 7 C s 430 15.653042 16 N s 199 14.623439 8 C px 200 -13.973423 8 C py 257 10.887683 10 C px 133 10.319614 5 C pz 431 -9.552984 16 N px 287 -8.957462 11 C py 432 8.807019 16 N py 228 -8.004722 9 C px Vector 150 Occ=0.000000D+00 E= 5.335816D-01 MO Center= 5.8D-01, -7.8D-01, 2.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.995385 2 N s 72 -8.116431 3 O s 316 5.467308 12 N py 131 5.310188 5 C px 314 5.266079 12 N s 343 -5.130439 13 O s 286 4.980836 11 C px 169 -4.838843 7 C s 430 -4.425435 16 N s 223 4.332088 9 C s Vector 151 Occ=0.000000D+00 E= 5.386158D-01 MO Center= -3.4D-01, 9.6D-01, 1.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -14.943835 16 N s 43 14.123882 2 N s 132 8.725355 5 C py 488 8.106791 18 O s 14 -7.463597 1 O s 459 6.264846 17 O s 126 -5.475038 5 C s 169 4.939127 7 C s 402 4.014279 15 O px 372 -3.975473 14 O s Vector 152 Occ=0.000000D+00 E= 5.493719D-01 MO Center= -1.0D-01, -1.6D-01, -7.4D-05, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 24.548902 2 N s 314 -18.067579 12 N s 430 -18.008536 16 N s 169 16.582230 7 C s 257 13.369473 10 C px 103 12.578555 4 C py 372 12.320858 14 O s 102 11.900617 4 C px 401 10.905863 15 O s 14 -10.587722 1 O s Vector 153 Occ=0.000000D+00 E= 5.645082D-01 MO Center= 7.6D-01, 2.7D-01, 4.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 21.821142 12 N s 169 -15.690132 7 C s 430 -14.965412 16 N s 257 -12.979268 10 C px 343 -12.125033 13 O s 126 11.853182 5 C s 199 -9.472415 8 C px 133 -8.440831 5 C pz 102 -7.977580 4 C px 252 -7.251264 10 C s Vector 154 Occ=0.000000D+00 E= 5.711804D-01 MO Center= -6.7D-01, 4.1D-01, -6.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 21.572205 16 N s 488 -17.454609 18 O s 314 13.870874 12 N s 169 -11.430692 7 C s 43 -11.294672 2 N s 200 -10.522835 8 C py 281 -9.893207 11 C s 229 8.760866 9 C py 258 -7.818159 10 C py 257 -7.687244 10 C px Vector 155 Occ=0.000000D+00 E= 5.783424D-01 MO Center= -5.6D-01, -9.7D-01, -7.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 33.235508 2 N s 72 -17.093983 3 O s 103 15.043435 4 C py 102 11.695591 4 C px 281 -9.181313 11 C s 44 -8.684162 2 N px 287 -6.473726 11 C py 130 -6.151044 5 C s 488 5.895742 18 O s 227 -5.535516 9 C s Vector 156 Occ=0.000000D+00 E= 5.827980D-01 MO Center= -1.3D-01, 4.4D-01, -2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 26.897517 16 N s 199 14.858785 8 C px 200 -13.587978 8 C py 169 12.376735 7 C s 488 -11.324229 18 O s 257 9.745791 10 C px 130 -8.416750 5 C s 223 -8.118378 9 C s 431 -7.677557 16 N px 459 -6.312914 17 O s Vector 157 Occ=0.000000D+00 E= 5.913425D-01 MO Center= 3.7D-01, -2.0D-01, -1.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 25.780519 16 N s 372 -12.629763 14 O s 459 -12.496490 17 O s 169 11.325484 7 C s 14 -11.194931 1 O s 72 10.375904 3 O s 316 -9.987972 12 N py 200 -9.843838 8 C py 343 9.800656 13 O s 126 -8.777317 5 C s Vector 158 Occ=0.000000D+00 E= 5.992550D-01 MO Center= -6.2D-01, 1.6D-01, -6.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.066387 7 C s 459 -20.822945 17 O s 133 15.142883 5 C pz 430 12.512474 16 N s 431 12.115020 16 N px 14 -11.473539 1 O s 432 10.500420 16 N py 488 10.455560 18 O s 257 -10.247866 10 C px 343 -9.691350 13 O s Vector 159 Occ=0.000000D+00 E= 6.028226D-01 MO Center= -6.8D-01, -2.9D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.797681 18 O s 72 10.016527 3 O s 430 -8.444416 16 N s 314 -6.079021 12 N s 431 6.031891 16 N px 43 -5.915044 2 N s 194 5.895836 8 C s 223 4.903121 9 C s 97 4.624203 4 C s 343 4.578390 13 O s Vector 160 Occ=0.000000D+00 E= 6.070427D-01 MO Center= 2.3D-01, -2.1D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.032747 7 C s 430 18.341919 16 N s 126 15.139055 5 C s 43 14.144521 2 N s 314 -13.332209 12 N s 130 -12.882782 5 C s 343 11.113621 13 O s 257 10.826942 10 C px 133 9.437078 5 C pz 199 9.392366 8 C px Vector 161 Occ=0.000000D+00 E= 6.159146D-01 MO Center= -5.3D-01, -3.9D-01, -9.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 12.910708 2 N px 132 -12.638107 5 C py 286 12.407158 11 C px 343 -11.349546 13 O s 14 -10.880418 1 O s 169 10.818021 7 C s 316 10.756142 12 N py 72 10.699629 3 O s 430 8.019739 16 N s 257 -7.377184 10 C px Vector 162 Occ=0.000000D+00 E= 6.214709D-01 MO Center= 6.8D-01, 1.6D-01, 4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 20.346501 12 N py 372 19.062837 14 O s 459 -19.136922 17 O s 343 -17.229173 13 O s 430 14.307843 16 N s 258 -11.612302 10 C py 200 -10.901882 8 C py 103 -10.466757 4 C py 132 10.477833 5 C py 14 9.917214 1 O s Vector 163 Occ=0.000000D+00 E= 6.379173D-01 MO Center= -4.5D-01, -9.9D-01, -4.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 19.071657 1 O s 72 -17.708762 3 O s 44 -17.594732 2 N px 45 8.405399 2 N py 132 8.289762 5 C py 286 -7.992820 11 C px 316 -7.935087 12 N py 430 -7.966438 16 N s 46 -7.373876 2 N pz 343 6.509880 13 O s Vector 164 Occ=0.000000D+00 E= 6.407683D-01 MO Center= -9.4D-02, -1.9D-01, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.168976 7 C s 72 -7.232627 3 O s 257 7.020372 10 C px 488 -6.561677 18 O s 43 6.394932 2 N s 430 6.332942 16 N s 199 5.872283 8 C px 126 -5.733700 5 C s 314 -5.537575 12 N s 223 5.491813 9 C s Vector 165 Occ=0.000000D+00 E= 6.456694D-01 MO Center= 1.9D-01, 3.4D-01, -7.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 16.902986 18 O s 459 -15.690833 17 O s 372 -14.344660 14 O s 431 12.403223 16 N px 316 -12.067359 12 N py 343 10.424880 13 O s 228 9.383865 9 C px 432 8.916536 16 N py 169 -8.192354 7 C s 433 7.453423 16 N pz Vector 166 Occ=0.000000D+00 E= 6.574145D-01 MO Center= 5.5D-02, -5.9D-01, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.246342 7 C s 72 -11.735214 3 O s 316 -10.479881 12 N py 43 10.335590 2 N s 102 10.197218 4 C px 133 10.213195 5 C pz 44 -10.020958 2 N px 372 -8.582538 14 O s 343 8.165280 13 O s 130 -7.850295 5 C s Vector 167 Occ=0.000000D+00 E= 6.644410D-01 MO Center= -1.0D+00, -2.0D-01, -1.3D+00, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.366001 7 C s 459 9.278718 17 O s 43 -9.201617 2 N s 430 -9.111870 16 N s 165 8.268537 7 C s 252 -7.231180 10 C s 200 6.877487 8 C py 103 -6.612931 4 C py 431 -5.635913 16 N px 194 5.538482 8 C s Vector 168 Occ=0.000000D+00 E= 6.664097D-01 MO Center= -1.0D+00, -2.4D-01, -5.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.362046 2 N s 97 -13.919027 4 C s 14 -10.856104 1 O s 488 -9.925564 18 O s 431 -8.564068 16 N px 459 8.440354 17 O s 44 7.474129 2 N px 132 -7.407974 5 C py 194 6.406501 8 C s 103 6.351977 4 C py Vector 169 Occ=0.000000D+00 E= 6.751399D-01 MO Center= -7.1D-01, 2.8D-01, -1.5D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.105456 7 C s 165 10.628688 7 C s 133 8.461996 5 C pz 223 -8.369374 9 C s 194 6.928280 8 C s 130 -6.699139 5 C s 459 6.583994 17 O s 431 -6.439976 16 N px 488 -5.898073 18 O s 14 5.088655 1 O s Vector 170 Occ=0.000000D+00 E= 6.772124D-01 MO Center= -6.4D-01, -1.7D-01, -1.1D+00, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.162931 7 C s 133 7.985400 5 C pz 130 -7.646176 5 C s 430 7.098187 16 N s 199 5.446004 8 C px 165 5.020937 7 C s 459 -5.026824 17 O s 72 -4.964222 3 O s 44 -4.900295 2 N px 102 4.694005 4 C px Vector 171 Occ=0.000000D+00 E= 6.871768D-01 MO Center= 4.6D-01, 4.5D-01, -1.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -8.507631 10 C s 194 7.969299 8 C s 430 -7.951861 16 N s 314 5.569143 12 N s 131 4.212749 5 C px 126 -4.074027 5 C s 315 -4.060357 12 N px 223 3.460713 9 C s 281 -3.474885 11 C s 432 3.360168 16 N py Vector 172 Occ=0.000000D+00 E= 6.905140D-01 MO Center= -3.6D-01, 2.2D-01, -5.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 12.998764 16 N s 316 12.099978 12 N py 286 10.759623 11 C px 44 10.569873 2 N px 72 10.397893 3 O s 343 -10.130368 13 O s 488 -9.757497 18 O s 14 -8.341955 1 O s 199 7.777967 8 C px 372 7.418765 14 O s Vector 173 Occ=0.000000D+00 E= 6.946783D-01 MO Center= -4.0D-01, 7.2D-01, -4.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.477198 7 C s 130 -10.418282 5 C s 430 9.901181 16 N s 199 9.475491 8 C px 431 -9.104603 16 N px 488 -8.895571 18 O s 102 8.567171 4 C px 314 8.401574 12 N s 72 -8.288529 3 O s 133 7.597335 5 C pz Vector 174 Occ=0.000000D+00 E= 7.076930D-01 MO Center= 7.4D-03, 3.6D-01, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.708987 12 N s 126 6.909785 5 C s 252 -6.301285 10 C s 432 5.158100 16 N py 343 -4.992968 13 O s 194 4.954512 8 C s 229 4.525027 9 C py 43 -4.417247 2 N s 165 -4.142389 7 C s 459 -3.631190 17 O s Vector 175 Occ=0.000000D+00 E= 7.186492D-01 MO Center= -1.3D-01, 1.3D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -9.680314 12 N s 257 9.052626 10 C px 252 8.920246 10 C s 194 8.253440 8 C s 132 7.574812 5 C py 199 6.967790 8 C px 372 6.468039 14 O s 228 -6.422858 9 C px 223 -6.305343 9 C s 126 -6.196636 5 C s Vector 176 Occ=0.000000D+00 E= 7.288310D-01 MO Center= -2.7D-01, -1.3D-01, -6.6D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.336135 7 C s 126 -14.484162 5 C s 130 -12.434888 5 C s 165 12.305898 7 C s 133 8.955427 5 C pz 97 8.333529 4 C s 102 7.935904 4 C px 316 -6.109587 12 N py 172 5.996310 7 C pz 314 -5.544064 12 N s Vector 177 Occ=0.000000D+00 E= 7.316145D-01 MO Center= 2.1D-01, 2.1D-01, 1.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.621972 12 N s 546 7.431474 23 H s 252 -7.286190 10 C s 459 -4.601639 17 O s 372 -4.493597 14 O s 401 -4.276767 15 O s 44 -3.812295 2 N px 343 -3.817637 13 O s 126 3.755775 5 C s 431 3.737804 16 N px Vector 178 Occ=0.000000D+00 E= 7.396396D-01 MO Center= -2.9D-01, -1.2D-01, -6.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.096649 7 C s 130 -11.226976 5 C s 43 9.822729 2 N s 133 9.206527 5 C pz 430 7.058039 16 N s 165 6.870160 7 C s 172 6.280605 7 C pz 198 -6.180209 8 C s 459 -5.683294 17 O s 223 -5.565950 9 C s Vector 179 Occ=0.000000D+00 E= 7.480951D-01 MO Center= -1.7D-01, 1.7D-01, 2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.334341 5 C s 252 11.745232 10 C s 281 -9.180111 11 C s 131 -8.639433 5 C px 546 -7.661445 23 H s 314 -7.339412 12 N s 287 6.089712 11 C py 194 -5.964005 8 C s 343 5.761717 13 O s 430 5.733640 16 N s Vector 180 Occ=0.000000D+00 E= 7.590608D-01 MO Center= -2.9D-02, 8.4D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 12.871294 23 H s 401 -10.246191 15 O s 200 10.031969 8 C py 223 8.612138 9 C s 169 6.579165 7 C s 316 -6.067984 12 N py 372 -5.290697 14 O s 130 -5.201920 5 C s 194 5.154513 8 C s 132 -5.096869 5 C py Vector 181 Occ=0.000000D+00 E= 7.695953D-01 MO Center= -1.1D+00, -1.1D-01, -1.7D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.044753 7 C s 165 10.903797 7 C s 130 -8.992060 5 C s 131 8.055404 5 C px 286 6.596582 11 C px 516 -5.627610 20 H s 506 -5.236239 19 H s 257 -5.178738 10 C px 526 -4.678656 21 H s 172 4.615771 7 C pz Vector 182 Occ=0.000000D+00 E= 7.800674D-01 MO Center= 4.9D-02, -7.7D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.332091 7 C s 130 -13.830445 5 C s 43 12.667589 2 N s 430 9.955980 16 N s 133 9.702840 5 C pz 287 -8.380212 11 C py 546 -7.436320 23 H s 102 6.971211 4 C px 536 -6.884754 22 H s 199 6.583462 8 C px Vector 183 Occ=0.000000D+00 E= 8.007031D-01 MO Center= 5.4D-02, -3.4D-01, 4.0D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.268929 9 C s 169 8.980041 7 C s 401 -6.630008 15 O s 131 -6.518008 5 C px 281 5.289616 11 C s 252 -5.083243 10 C s 133 4.700823 5 C pz 165 4.243690 7 C s 43 4.175218 2 N s 126 3.847921 5 C s Vector 184 Occ=0.000000D+00 E= 8.076633D-01 MO Center= 2.6D-01, -2.1D-01, 6.6D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.948229 7 C s 130 -15.787006 5 C s 43 12.584909 2 N s 102 10.795960 4 C px 133 10.608520 5 C pz 199 8.233388 8 C px 72 -6.719098 3 O s 281 -6.602074 11 C s 430 6.174177 16 N s 198 -6.046265 8 C s Vector 185 Occ=0.000000D+00 E= 8.109723D-01 MO Center= -1.3D-01, -4.7D-01, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.963435 4 C s 43 -13.943619 2 N s 430 12.849646 16 N s 252 -11.379352 10 C s 314 9.787173 12 N s 223 9.216896 9 C s 194 -8.949589 8 C s 401 -6.773258 15 O s 488 -6.400411 18 O s 546 6.406579 23 H s Vector 186 Occ=0.000000D+00 E= 8.272242D-01 MO Center= -2.4D-01, 3.8D-03, -2.0D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.511676 16 N s 169 12.477067 7 C s 165 9.884440 7 C s 194 -9.896039 8 C s 130 -7.905810 5 C s 199 6.675168 8 C px 102 5.578801 4 C px 223 4.808991 9 C s 133 4.545240 5 C pz 129 4.355894 5 C pz Vector 187 Occ=0.000000D+00 E= 8.375589D-01 MO Center= 4.6D-01, 2.8D-01, 5.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.333476 9 C s 310 -7.478255 12 N s 195 -6.609442 8 C px 430 -6.226074 16 N s 97 -6.056438 4 C s 194 -6.006898 8 C s 224 -5.394626 9 C px 229 5.133122 9 C py 169 -4.750776 7 C s 165 4.664421 7 C s Vector 188 Occ=0.000000D+00 E= 8.480644D-01 MO Center= 3.1D-01, -6.2D-01, 5.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 17.677161 10 C s 43 -12.147850 2 N s 130 11.610326 5 C s 169 -10.929063 7 C s 314 -9.833124 12 N s 281 -7.035983 11 C s 223 -6.831793 9 C s 97 6.625253 4 C s 165 -5.792314 7 C s 133 -5.682245 5 C pz Vector 189 Occ=0.000000D+00 E= 8.497360D-01 MO Center= 3.2D-01, 2.7D-01, 2.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.151809 7 C s 169 8.210003 7 C s 430 7.289808 16 N s 130 -5.856587 5 C s 314 -5.753306 12 N s 546 5.748305 23 H s 194 -5.583154 8 C s 199 5.530302 8 C px 401 -5.024800 15 O s 126 -4.856429 5 C s Vector 190 Occ=0.000000D+00 E= 8.681048D-01 MO Center= 6.0D-01, -2.9D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.301378 9 C s 194 -9.705460 8 C s 39 -6.534902 2 N s 97 6.482800 4 C s 430 6.332724 16 N s 310 6.123316 12 N s 488 -4.832467 18 O s 281 -4.200405 11 C s 546 4.129599 23 H s 130 -3.967944 5 C s Vector 191 Occ=0.000000D+00 E= 8.712883D-01 MO Center= 1.8D-01, 8.0D-01, 1.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 7.522053 23 H s 401 -5.707052 15 O s 223 -5.448881 9 C s 165 5.203579 7 C s 314 5.038552 12 N s 194 -4.738860 8 C s 430 4.195462 16 N s 281 4.142692 11 C s 254 3.912980 10 C py 169 3.709919 7 C s Vector 192 Occ=0.000000D+00 E= 8.840481D-01 MO Center= -4.4D-01, -3.0D-01, -3.0D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.933480 4 C s 126 -11.854965 5 C s 169 10.943601 7 C s 165 10.632026 7 C s 223 -10.231016 9 C s 194 8.406235 8 C s 133 6.850778 5 C pz 43 -5.274768 2 N s 282 4.618761 11 C px 401 4.316976 15 O s Vector 193 Occ=0.000000D+00 E= 8.859862D-01 MO Center= -6.5D-01, 2.3D-01, -4.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.965201 7 C s 426 -8.787391 16 N s 43 7.685097 2 N s 252 6.795812 10 C s 130 -6.112139 5 C s 97 -5.723976 4 C s 430 5.077348 16 N s 126 -4.989996 5 C s 223 -4.729435 9 C s 199 4.052418 8 C px Vector 194 Occ=0.000000D+00 E= 8.924483D-01 MO Center= -2.2D-02, -2.4D-01, 2.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 7.943197 23 H s 98 -6.942843 4 C px 281 6.647581 11 C s 128 6.368443 5 C py 195 6.355923 8 C px 401 -6.024704 15 O s 430 5.854371 16 N s 223 -5.709428 9 C s 39 -5.644444 2 N s 426 5.338947 16 N s Vector 195 Occ=0.000000D+00 E= 9.065723D-01 MO Center= -3.6D-01, 1.7D-01, -1.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.868013 11 C s 97 -9.105409 4 C s 254 5.101881 10 C py 165 -4.792879 7 C s 426 -4.283270 16 N s 45 3.999250 2 N py 225 3.908262 9 C py 132 3.650922 5 C py 224 -3.590626 9 C px 196 -3.545223 8 C py Vector 196 Occ=0.000000D+00 E= 9.119014D-01 MO Center= 3.3D-01, 3.5D-01, 2.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.068792 11 C s 257 6.264211 10 C px 224 -6.152599 9 C px 254 5.865830 10 C py 252 -5.676216 10 C s 546 5.016177 23 H s 199 4.850709 8 C px 228 -4.805305 9 C px 283 4.355843 11 C py 126 4.078287 5 C s Vector 197 Occ=0.000000D+00 E= 9.205677D-01 MO Center= 5.8D-02, -1.4D-01, -5.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 22.721431 11 C s 252 -13.983805 10 C s 97 -11.136229 4 C s 98 -8.895338 4 C px 401 7.060757 15 O s 546 -7.050072 23 H s 430 -6.273606 16 N s 43 -6.224589 2 N s 102 -5.081242 4 C px 199 -4.739728 8 C px Vector 198 Occ=0.000000D+00 E= 9.325734D-01 MO Center= -5.0D-01, 5.3D-01, -4.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.770484 7 C s 194 -10.426778 8 C s 169 -9.523944 7 C s 223 8.816057 9 C s 401 -6.328646 15 O s 546 5.534924 23 H s 459 -5.069898 17 O s 130 4.641628 5 C s 97 -4.483086 4 C s 129 4.423014 5 C pz Vector 199 Occ=0.000000D+00 E= 9.591180D-01 MO Center= 5.3D-02, -2.0D-01, 2.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.597138 16 N s 39 5.527426 2 N s 401 -5.286323 15 O s 225 5.120106 9 C py 430 4.793875 16 N s 252 4.514776 10 C s 43 4.370785 2 N s 196 -3.943220 8 C py 253 -3.503236 10 C px 194 -3.329934 8 C s Vector 200 Occ=0.000000D+00 E= 9.673134D-01 MO Center= -1.3D-01, -4.5D-01, -3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.761412 7 C s 133 9.174050 5 C pz 39 7.081390 2 N s 130 -6.111246 5 C s 310 5.038774 12 N s 281 -4.954246 11 C s 401 -4.838250 15 O s 199 4.676263 8 C px 99 4.554962 4 C py 43 4.506191 2 N s Vector 201 Occ=0.000000D+00 E= 9.846760D-01 MO Center= 1.1D+00, -6.7D-02, 3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.469053 7 C s 133 3.622780 5 C pz 259 3.420481 10 C pz 223 -3.256661 9 C s 317 -2.981386 12 N pz 316 -2.866752 12 N py 102 2.694896 4 C px 103 2.511568 4 C py 426 2.471597 16 N s 281 -2.230840 11 C s Vector 202 Occ=0.000000D+00 E= 9.909089D-01 MO Center= -1.0D+00, -3.6D-02, -6.5D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 -3.937869 8 C py 132 3.634077 5 C py 201 2.903923 8 C pz 104 -2.834786 4 C pz 401 2.714834 15 O s 252 -2.675747 10 C s 196 2.378125 8 C py 432 2.341803 16 N py 103 -2.266226 4 C py 546 -2.103978 23 H s Vector 203 Occ=0.000000D+00 E= 9.995541D-01 MO Center= -7.3D-01, -6.6D-02, -5.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.483509 10 C s 310 -4.200917 12 N s 254 4.051446 10 C py 201 3.954909 8 C pz 223 -3.951660 9 C s 104 -3.813049 4 C pz 257 3.587629 10 C px 102 3.379130 4 C px 286 -3.080748 11 C px 44 -3.046622 2 N px Vector 204 Occ=0.000000D+00 E= 1.014996D+00 MO Center= -2.8D-01, 2.8D-02, -5.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.028181 10 C s 225 5.842790 9 C py 401 -5.783831 15 O s 97 5.725130 4 C s 281 -5.116513 11 C s 430 5.058330 16 N s 310 -4.581975 12 N s 39 -4.211332 2 N s 196 -4.046125 8 C py 223 2.945360 9 C s Vector 205 Occ=0.000000D+00 E= 1.024097D+00 MO Center= 2.9D-02, -4.0D-01, -2.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.386594 8 C s 426 -6.547938 16 N s 43 5.989423 2 N s 314 -6.014277 12 N s 126 -5.590657 5 C s 310 -5.502797 12 N s 98 -4.316641 4 C px 132 4.304182 5 C py 253 4.293929 10 C px 281 4.286229 11 C s Vector 206 Occ=0.000000D+00 E= 1.033477D+00 MO Center= 6.2D-01, 1.5D-01, 2.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.271470 9 C s 254 -7.762455 10 C py 252 -7.480927 10 C s 126 -7.038629 5 C s 224 4.328990 9 C px 282 -3.956202 11 C px 431 3.676417 16 N px 401 -3.540098 15 O s 314 3.461186 12 N s 281 -3.366828 11 C s Vector 207 Occ=0.000000D+00 E= 1.048266D+00 MO Center= 1.4D+00, 2.3D-01, 4.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.683846 5 C s 310 -8.589986 12 N s 314 7.630018 12 N s 254 -5.431061 10 C py 165 -4.949495 7 C s 252 4.833088 10 C s 311 4.764990 12 N px 253 4.683825 10 C px 196 4.631398 8 C py 225 -4.438593 9 C py Vector 208 Occ=0.000000D+00 E= 1.049546D+00 MO Center= -1.1D+00, -8.1D-01, -6.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.692251 2 N s 126 9.860999 5 C s 39 -6.686493 2 N s 430 -5.488535 16 N s 99 -4.742163 4 C py 223 -4.612539 9 C s 14 -4.390238 1 O s 97 4.119006 4 C s 195 4.100246 8 C px 41 -3.687436 2 N py Vector 209 Occ=0.000000D+00 E= 1.058477D+00 MO Center= -1.6D-01, 4.2D-01, 3.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.548769 5 C s 252 -11.905584 10 C s 430 10.566242 16 N s 194 -8.008671 8 C s 225 -5.621054 9 C py 97 -5.483543 4 C s 459 -5.283435 17 O s 99 -4.817383 4 C py 228 4.712049 9 C px 223 4.506646 9 C s Vector 210 Occ=0.000000D+00 E= 1.070567D+00 MO Center= 9.4D-02, -2.6D-02, -1.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.531573 5 C s 281 -7.281205 11 C s 169 -7.244788 7 C s 165 -5.697773 7 C s 130 5.164455 5 C s 224 5.006547 9 C px 43 -4.651599 2 N s 97 -4.506158 4 C s 194 4.511675 8 C s 133 -4.457886 5 C pz Vector 211 Occ=0.000000D+00 E= 1.082548D+00 MO Center= 8.4D-02, 1.6D-01, -1.9D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.482044 8 C s 426 -7.610891 16 N s 165 5.934550 7 C s 223 -5.142954 9 C s 196 4.749309 8 C py 253 -4.480697 10 C px 169 4.414129 7 C s 126 -4.351703 5 C s 310 4.055967 12 N s 431 -4.020561 16 N px Vector 212 Occ=0.000000D+00 E= 1.106529D+00 MO Center= 3.1D-01, 1.1D+00, 1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.216097 5 C s 224 11.248910 9 C px 194 10.776219 8 C s 169 -8.202116 7 C s 426 -7.960996 16 N s 252 -7.719662 10 C s 196 7.424304 8 C py 254 -6.038938 10 C py 430 -5.649508 16 N s 165 -5.513498 7 C s Vector 213 Occ=0.000000D+00 E= 1.117003D+00 MO Center= 1.9D-01, -1.0D-01, 1.6D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.890952 11 C s 97 -6.279115 4 C s 310 -5.904125 12 N s 252 -5.655536 10 C s 253 5.549215 10 C px 43 5.315937 2 N s 194 -5.130978 8 C s 223 4.978117 9 C s 430 -4.590730 16 N s 165 4.312503 7 C s Vector 214 Occ=0.000000D+00 E= 1.124163D+00 MO Center= 1.5D-01, 4.5D-02, 4.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.108649 5 C s 169 -7.970696 7 C s 194 -7.696143 8 C s 43 -7.074291 2 N s 99 -6.255300 4 C py 254 5.004094 10 C py 130 4.884435 5 C s 283 4.694224 11 C py 224 -4.196783 9 C px 282 3.727611 11 C px Vector 215 Occ=0.000000D+00 E= 1.144968D+00 MO Center= -4.3D-01, -4.4D-01, -3.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.312120 9 C s 252 -10.475998 10 C s 126 -9.269587 5 C s 97 -9.083531 4 C s 253 8.657300 10 C px 281 8.670008 11 C s 430 6.778329 16 N s 43 -5.667102 2 N s 132 -5.348539 5 C py 39 5.275446 2 N s Vector 216 Occ=0.000000D+00 E= 1.154397D+00 MO Center= 4.3D-01, -1.3D-01, 4.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -11.636836 8 C s 126 11.089833 5 C s 97 -9.730910 4 C s 281 8.896465 11 C s 223 6.837041 9 C s 253 5.454576 10 C px 43 -4.916579 2 N s 282 -4.414788 11 C px 196 4.321857 8 C py 225 -4.003706 9 C py Vector 217 Occ=0.000000D+00 E= 1.160992D+00 MO Center= -4.1D-01, -4.3D-01, -4.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.669701 5 C s 310 8.810158 12 N s 252 -8.344716 10 C s 43 5.688193 2 N s 39 -5.535448 2 N s 196 5.428927 8 C py 253 -4.830454 10 C px 131 -4.434391 5 C px 99 -3.660997 4 C py 224 3.416424 9 C px Vector 218 Occ=0.000000D+00 E= 1.173084D+00 MO Center= -3.3D-01, -6.5D-02, -3.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.753201 5 C s 169 5.113434 7 C s 426 -5.052124 16 N s 194 -4.617471 8 C s 224 -4.594041 9 C px 195 -3.839628 8 C px 310 -3.823555 12 N s 200 2.742933 8 C py 132 -2.650262 5 C py 368 2.662130 14 O s Vector 219 Occ=0.000000D+00 E= 1.175124D+00 MO Center= 1.5D+00, -2.5D-01, 4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 8.061515 10 C s 343 -4.785404 13 O s 430 -4.696388 16 N s 311 3.484616 12 N px 314 3.311596 12 N s 372 -3.219235 14 O s 281 -3.151578 11 C s 286 2.696422 11 C px 310 2.622820 12 N s 488 2.463838 18 O s Vector 220 Occ=0.000000D+00 E= 1.185662D+00 MO Center= -3.7D-01, 1.4D-01, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.314674 9 C s 252 -11.447799 10 C s 281 11.459531 11 C s 126 9.944124 5 C s 97 -9.565488 4 C s 165 9.139492 7 C s 253 7.887064 10 C px 225 -7.192262 9 C py 194 -6.720483 8 C s 169 6.623584 7 C s Vector 221 Occ=0.000000D+00 E= 1.187827D+00 MO Center= -4.5D-01, -3.1D-01, -2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.103697 16 N s 126 -6.075924 5 C s 39 5.556566 2 N s 195 5.074638 8 C px 127 -4.935694 5 C px 401 -4.726905 15 O s 196 -4.368170 8 C py 165 3.951103 7 C s 252 3.763064 10 C s 14 -3.530414 1 O s Vector 222 Occ=0.000000D+00 E= 1.192742D+00 MO Center= -6.2D-01, 1.2D+00, -6.4D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.684026 5 C s 97 -8.363633 4 C s 426 -7.294720 16 N s 459 6.820179 17 O s 281 5.174933 11 C s 99 -4.518845 4 C py 430 -4.367374 16 N s 252 -4.127322 10 C s 127 4.037019 5 C px 196 4.051661 8 C py Vector 223 Occ=0.000000D+00 E= 1.199208D+00 MO Center= -1.1D-02, -1.6D+00, -9.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.148105 7 C s 165 4.851119 7 C s 194 -4.189825 8 C s 281 3.540987 11 C s 310 -3.461096 12 N s 223 3.375452 9 C s 343 3.317425 13 O s 430 -3.330950 16 N s 126 -3.268844 5 C s 43 3.132961 2 N s Vector 224 Occ=0.000000D+00 E= 1.206202D+00 MO Center= -1.9D-01, 3.0D-03, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.632788 11 C s 252 -7.392561 10 C s 223 6.766464 9 C s 253 5.349121 10 C px 194 -5.257182 8 C s 283 3.805982 11 C py 39 -3.340867 2 N s 43 -3.268300 2 N s 225 -3.276544 9 C py 126 2.757688 5 C s Vector 225 Occ=0.000000D+00 E= 1.209826D+00 MO Center= 6.4D-01, -1.3D+00, 6.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.876773 5 C s 97 -5.614756 4 C s 165 -3.725609 7 C s 43 -3.501877 2 N s 194 3.059413 8 C s 223 -2.876222 9 C s 169 -2.813840 7 C s 257 2.698949 10 C px 228 -2.549749 9 C px 286 -2.435500 11 C px Vector 226 Occ=0.000000D+00 E= 1.214094D+00 MO Center= 8.2D-02, 1.1D-01, 2.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.613932 7 C s 39 -6.381438 2 N s 426 5.850572 16 N s 165 5.390198 7 C s 99 -5.101644 4 C py 132 5.041195 5 C py 223 4.834597 9 C s 130 -4.410169 5 C s 281 4.410981 11 C s 133 4.260088 5 C pz Vector 227 Occ=0.000000D+00 E= 1.226904D+00 MO Center= -5.8D-01, -8.7D-01, -4.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.818015 2 N s 72 -7.995632 3 O s 39 6.717168 2 N s 165 -6.173845 7 C s 103 5.566914 4 C py 281 5.541842 11 C s 194 -5.310464 8 C s 287 -5.054110 11 C py 314 4.385348 12 N s 132 -4.029086 5 C py Vector 228 Occ=0.000000D+00 E= 1.228891D+00 MO Center= 4.7D-01, 1.2D+00, 3.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.629628 9 C s 252 -6.011051 10 C s 194 -5.173379 8 C s 253 4.813160 10 C px 126 4.733797 5 C s 310 -4.402843 12 N s 97 -4.211199 4 C s 225 -3.907648 9 C py 201 -3.530952 8 C pz 314 -3.104499 12 N s Vector 229 Occ=0.000000D+00 E= 1.232095D+00 MO Center= 1.0D+00, 3.7D-01, 2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.119639 7 C s 372 -5.064238 14 O s 169 4.309716 7 C s 194 3.741973 8 C s 316 -3.683337 12 N py 312 -3.509583 12 N py 426 -3.310479 16 N s 14 3.196568 1 O s 310 3.138605 12 N s 126 -3.061380 5 C s Vector 230 Occ=0.000000D+00 E= 1.238893D+00 MO Center= -6.9D-02, 8.3D-01, 2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 11.937383 16 N s 314 6.645007 12 N s 169 5.654177 7 C s 488 -5.537628 18 O s 200 -5.442674 8 C py 281 4.894229 11 C s 459 -4.410821 17 O s 343 -4.334028 13 O s 401 -3.981063 15 O s 133 3.958450 5 C pz Vector 231 Occ=0.000000D+00 E= 1.241398D+00 MO Center= 6.2D-01, 4.5D-01, 3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 16.206189 10 C s 281 -10.930582 11 C s 283 -6.585594 11 C py 253 -6.320387 10 C px 39 6.027831 2 N s 225 4.921004 9 C py 99 4.682869 4 C py 546 -4.398064 23 H s 195 -4.127432 8 C px 169 3.924364 7 C s Vector 232 Occ=0.000000D+00 E= 1.249697D+00 MO Center= 4.4D-02, 2.6D-01, 9.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.044168 5 C s 281 6.576237 11 C s 97 -5.819138 4 C s 194 -5.213639 8 C s 99 -4.633958 4 C py 223 4.274536 9 C s 253 4.261268 10 C px 426 4.276665 16 N s 310 -3.941342 12 N s 132 3.497552 5 C py Vector 233 Occ=0.000000D+00 E= 1.257800D+00 MO Center= -6.6D-01, -5.1D-01, -3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.618106 8 C s 14 7.086064 1 O s 43 -6.927819 2 N s 97 6.538880 4 C s 281 -6.475693 11 C s 126 -5.777958 5 C s 252 -5.378091 10 C s 310 5.272968 12 N s 314 4.755175 12 N s 372 -4.598917 14 O s Vector 234 Occ=0.000000D+00 E= 1.260806D+00 MO Center= 2.7D-01, 2.3D-01, -2.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.284823 9 C s 194 -11.351928 8 C s 169 -7.294413 7 C s 97 -5.533924 4 C s 126 5.531520 5 C s 372 -5.439359 14 O s 459 -5.253800 17 O s 253 5.180152 10 C px 310 -5.001677 12 N s 165 -4.973389 7 C s Vector 235 Occ=0.000000D+00 E= 1.264958D+00 MO Center= 7.1D-01, -2.2D-03, 7.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.036679 8 C s 314 7.737022 12 N s 372 -7.647798 14 O s 43 -6.994118 2 N s 223 -6.473749 9 C s 310 5.214999 12 N s 72 5.171226 3 O s 426 -4.233613 16 N s 224 3.946877 9 C px 257 -3.558538 10 C px Vector 236 Occ=0.000000D+00 E= 1.269595D+00 MO Center= -6.1D-01, 5.2D-01, 7.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -8.767377 18 O s 72 8.524912 3 O s 431 -6.289257 16 N px 44 6.025227 2 N px 169 -5.707878 7 C s 223 5.676270 9 C s 343 -5.180974 13 O s 316 5.060764 12 N py 372 5.080023 14 O s 14 -4.866245 1 O s Vector 237 Occ=0.000000D+00 E= 1.283068D+00 MO Center= -3.6D-01, -6.1D-01, -3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.782904 10 C s 430 7.324093 16 N s 169 6.711844 7 C s 223 -6.506328 9 C s 97 -6.155207 4 C s 195 5.637986 8 C px 488 -5.596548 18 O s 130 -5.424815 5 C s 199 5.212647 8 C px 426 5.135127 16 N s Vector 238 Occ=0.000000D+00 E= 1.288222D+00 MO Center= -4.5D-01, -4.1D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.872537 17 O s 43 8.332053 2 N s 39 8.033862 2 N s 488 -7.760366 18 O s 14 -7.521927 1 O s 372 -7.155869 14 O s 431 -6.792139 16 N px 343 6.367916 13 O s 126 -6.268737 5 C s 316 -6.256110 12 N py Vector 239 Occ=0.000000D+00 E= 1.290653D+00 MO Center= -8.8D-02, -5.2D-01, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.708438 5 C s 314 6.888532 12 N s 43 -6.541023 2 N s 372 -6.134483 14 O s 459 6.012859 17 O s 194 -5.392616 8 C s 97 -5.214509 4 C s 432 -4.680922 16 N py 131 -4.498407 5 C px 252 4.491337 10 C s Vector 240 Occ=0.000000D+00 E= 1.298889D+00 MO Center= -2.1D-01, -2.7D-01, -1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 9.899128 12 N s 169 9.554712 7 C s 72 8.188366 3 O s 343 -7.442699 13 O s 97 6.862790 4 C s 281 -6.305117 11 C s 14 -6.026748 1 O s 44 5.727312 2 N px 488 5.484576 18 O s 310 5.132962 12 N s Vector 241 Occ=0.000000D+00 E= 1.302707D+00 MO Center= -5.6D-01, -6.9D-01, -6.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.150709 5 C s 165 -9.592478 7 C s 169 -8.740186 7 C s 314 -6.938887 12 N s 43 6.184808 2 N s 343 6.092396 13 O s 133 -4.394691 5 C pz 257 4.167244 10 C px 130 3.972645 5 C s 103 3.712075 4 C py Vector 242 Occ=0.000000D+00 E= 1.311800D+00 MO Center= 1.7D-01, 4.1D-01, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.675662 8 C s 281 -9.115032 11 C s 343 7.972602 13 O s 223 -7.495956 9 C s 252 5.944381 10 C s 314 -4.544539 12 N s 283 -4.412822 11 C py 316 -4.324504 12 N py 195 4.144851 8 C px 224 3.908376 9 C px Vector 243 Occ=0.000000D+00 E= 1.318514D+00 MO Center= -1.0D+00, 6.1D-01, -3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.201400 17 O s 488 -7.917407 18 O s 223 -7.243658 9 C s 126 -6.927672 5 C s 314 6.449762 12 N s 430 -6.205452 16 N s 397 5.063139 15 O s 97 4.837586 4 C s 254 4.808738 10 C py 257 -4.829363 10 C px Vector 244 Occ=0.000000D+00 E= 1.333752D+00 MO Center= 1.2D-01, 1.9D-01, -5.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 21.559991 11 C s 169 12.684223 7 C s 252 -8.548195 10 C s 72 7.659698 3 O s 343 7.593558 13 O s 314 -7.164948 12 N s 430 7.051759 16 N s 133 6.751598 5 C pz 223 -6.688593 9 C s 283 6.234793 11 C py Vector 245 Occ=0.000000D+00 E= 1.338871D+00 MO Center= 3.3D-01, 3.7D-02, 7.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.195600 4 C s 254 13.297815 10 C py 43 -12.043507 2 N s 282 9.587972 11 C px 224 -9.110487 9 C px 223 -8.619836 9 C s 194 -7.201419 8 C s 14 7.150300 1 O s 225 6.194050 9 C py 98 5.819336 4 C px Vector 246 Occ=0.000000D+00 E= 1.340917D+00 MO Center= -3.9D-01, -4.3D-01, -4.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.145517 7 C s 14 -8.512416 1 O s 43 8.217899 2 N s 97 8.061897 4 C s 133 6.820463 5 C pz 252 -6.111468 10 C s 314 5.796498 12 N s 130 -5.719252 5 C s 194 -5.686706 8 C s 39 -4.821608 2 N s Vector 247 Occ=0.000000D+00 E= 1.354437D+00 MO Center= 3.9D-02, 2.2D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 13.015307 16 N s 223 -11.783668 9 C s 488 -9.727882 18 O s 126 9.103545 5 C s 252 -7.222479 10 C s 372 -6.752492 14 O s 195 6.383848 8 C px 281 6.283074 11 C s 316 -5.489040 12 N py 455 5.343895 17 O s Vector 248 Occ=0.000000D+00 E= 1.356424D+00 MO Center= -6.2D-01, -1.1D+00, -3.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.940510 2 N s 430 9.858971 16 N s 126 -7.358590 5 C s 68 7.224170 3 O s 14 -7.004337 1 O s 372 -6.942817 14 O s 459 -6.132522 17 O s 103 5.784605 4 C py 314 5.554067 12 N s 72 -4.876886 3 O s Vector 249 Occ=0.000000D+00 E= 1.368254D+00 MO Center= 6.0D-01, 1.6D-01, 3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.502025 1 O s 430 7.714433 16 N s 459 -7.410470 17 O s 98 6.979384 4 C px 252 -6.850234 10 C s 282 6.820077 11 C px 372 -6.366304 14 O s 314 6.332181 12 N s 126 6.191152 5 C s 195 -5.326707 8 C px Vector 250 Occ=0.000000D+00 E= 1.377000D+00 MO Center= -4.6D-01, 1.4D+00, 3.3D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.918324 16 N s 459 -12.179048 17 O s 169 10.869615 7 C s 43 8.711321 2 N s 126 -7.327200 5 C s 484 7.045296 18 O s 432 6.846852 16 N py 200 -6.676444 8 C py 199 6.573615 8 C px 130 -5.977770 5 C s Vector 251 Occ=0.000000D+00 E= 1.378534D+00 MO Center= 3.4D-01, 1.6D-02, 2.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.879176 11 C s 314 -9.074606 12 N s 343 8.363714 13 O s 43 -8.227880 2 N s 72 7.605500 3 O s 98 -7.075818 4 C px 97 -6.742332 4 C s 225 5.949663 9 C py 257 5.404821 10 C px 252 5.080946 10 C s Vector 252 Occ=0.000000D+00 E= 1.385874D+00 MO Center= -2.0D-01, -7.0D-01, -1.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.246024 4 C s 223 -10.196187 9 C s 281 -9.210475 11 C s 282 8.981756 11 C px 14 7.671861 1 O s 254 7.584201 10 C py 430 -7.465614 16 N s 252 -7.174633 10 C s 98 7.066480 4 C px 459 6.741711 17 O s Vector 253 Occ=0.000000D+00 E= 1.394131D+00 MO Center= 6.5D-01, 4.6D-01, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.817130 12 N s 343 -11.244529 13 O s 223 -8.046905 9 C s 339 7.000680 13 O s 488 -6.863942 18 O s 257 -5.772439 10 C px 430 5.471038 16 N s 316 4.635417 12 N py 254 -4.481499 10 C py 281 -4.355393 11 C s Vector 254 Occ=0.000000D+00 E= 1.404161D+00 MO Center= -1.1D-02, 6.0D-01, -3.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.315107 7 C s 314 -12.617725 12 N s 97 12.345320 4 C s 372 12.309711 14 O s 194 11.956289 8 C s 281 -10.330002 11 C s 126 -8.675712 5 C s 252 8.242689 10 C s 133 7.096409 5 C pz 130 -6.885274 5 C s Vector 255 Occ=0.000000D+00 E= 1.411438D+00 MO Center= -5.1D-01, 2.9D-01, -3.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.988119 17 O s 225 -7.957324 9 C py 223 7.865719 9 C s 126 7.338718 5 C s 72 7.056535 3 O s 132 -7.044258 5 C py 14 -6.726762 1 O s 44 6.594494 2 N px 252 -6.500185 10 C s 314 -5.749489 12 N s Vector 256 Occ=0.000000D+00 E= 1.422339D+00 MO Center= -5.0D-01, -5.1D-02, -3.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.402067 18 O s 97 9.530739 4 C s 43 -9.177541 2 N s 223 9.106034 9 C s 459 -8.374078 17 O s 431 7.711607 16 N px 165 -6.467840 7 C s 169 -6.388389 7 C s 372 6.051402 14 O s 316 5.821216 12 N py Vector 257 Occ=0.000000D+00 E= 1.428317D+00 MO Center= -4.6D-01, -6.7D-02, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -17.609961 4 C s 43 17.100174 2 N s 488 9.856850 18 O s 126 8.755715 5 C s 14 -7.668983 1 O s 397 7.658300 15 O s 430 -7.379733 16 N s 225 -6.175551 9 C py 169 5.798568 7 C s 223 5.817865 9 C s Vector 258 Occ=0.000000D+00 E= 1.433213D+00 MO Center= -3.7D-01, -8.0D-02, -3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 10.816990 17 O s 43 10.602644 2 N s 72 -9.480528 3 O s 488 -7.630869 18 O s 431 -6.061093 16 N px 68 5.410931 3 O s 281 -5.119141 11 C s 44 -4.935477 2 N px 430 -4.864006 16 N s 455 -4.812259 17 O s Vector 259 Occ=0.000000D+00 E= 1.436709D+00 MO Center= -3.4D-01, -7.1D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.895460 5 C s 194 -15.728179 8 C s 72 -11.605542 3 O s 14 10.653583 1 O s 314 -10.367164 12 N s 44 -9.117580 2 N px 257 6.847904 10 C px 99 -6.058642 4 C py 97 -5.845835 4 C s 165 5.835896 7 C s Vector 260 Occ=0.000000D+00 E= 1.442555D+00 MO Center= -9.2D-01, -2.8D-01, -5.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.724457 16 N s 281 -11.904039 11 C s 72 9.585624 3 O s 488 -9.380075 18 O s 44 7.849893 2 N px 169 7.049712 7 C s 254 -6.707656 10 C py 194 -5.731555 8 C s 165 5.178227 7 C s 43 -5.128368 2 N s Vector 261 Occ=0.000000D+00 E= 1.449316D+00 MO Center= 3.6D-01, -7.0D-02, 5.4D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 11.037351 10 C py 281 8.056898 11 C s 194 -6.941540 8 C s 430 6.140207 16 N s 14 5.767464 1 O s 283 4.527824 11 C py 224 -3.857664 9 C px 72 -3.563697 3 O s 397 3.472094 15 O s 312 -3.320291 12 N py Vector 262 Occ=0.000000D+00 E= 1.454155D+00 MO Center= 5.6D-01, -1.2D-01, -2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 14.687190 14 O s 316 13.338271 12 N py 281 12.373975 11 C s 343 -11.463136 13 O s 223 -8.247817 9 C s 430 8.140033 16 N s 488 -7.291781 18 O s 194 6.933247 8 C s 368 -6.508099 14 O s 14 5.858640 1 O s Vector 263 Occ=0.000000D+00 E= 1.463649D+00 MO Center= -4.0D-01, -8.4D-02, -7.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.432532 7 C s 97 15.426658 4 C s 126 -13.911144 5 C s 194 13.762774 8 C s 165 11.575553 7 C s 130 -10.671443 5 C s 133 10.604753 5 C pz 314 9.997706 12 N s 372 -6.858759 14 O s 225 6.545520 9 C py Vector 264 Occ=0.000000D+00 E= 1.476089D+00 MO Center= 7.6D-01, 5.9D-02, 5.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 -12.573473 12 N py 343 12.255867 13 O s 194 11.813184 8 C s 430 -10.934642 16 N s 254 -9.020769 10 C py 223 8.683611 9 C s 372 -8.017690 14 O s 72 -7.438076 3 O s 165 -7.226557 7 C s 286 -7.183955 11 C px Vector 265 Occ=0.000000D+00 E= 1.486986D+00 MO Center= 9.2D-03, -4.8D-01, -3.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.720774 4 C s 281 -11.421654 11 C s 126 -10.715034 5 C s 194 9.640204 8 C s 169 -8.545926 7 C s 165 -6.816999 7 C s 314 6.802340 12 N s 282 6.506358 11 C px 223 -6.334878 9 C s 14 5.901491 1 O s Vector 266 Occ=0.000000D+00 E= 1.493203D+00 MO Center= 2.7D-01, 2.7D-01, 2.3D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.650273 9 C s 194 -7.689547 8 C s 97 -7.547391 4 C s 165 6.467268 7 C s 252 -5.133698 10 C s 225 -4.958913 9 C py 430 4.766343 16 N s 372 -4.619974 14 O s 397 4.627555 15 O s 368 4.153912 14 O s Vector 267 Occ=0.000000D+00 E= 1.496747D+00 MO Center= -3.3D-01, 1.6D-01, -7.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.472811 5 C s 254 -6.530103 10 C py 281 -6.320355 11 C s 169 -6.153995 7 C s 223 6.079517 9 C s 97 -4.897953 4 C s 224 4.765215 9 C px 252 4.578870 10 C s 426 -4.267497 16 N s 14 4.104116 1 O s Vector 268 Occ=0.000000D+00 E= 1.506500D+00 MO Center= -1.6D-01, -7.7D-01, -3.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.805130 5 C s 98 11.989154 4 C px 282 11.969736 11 C px 254 9.627829 10 C py 223 -9.406299 9 C s 281 -7.783074 11 C s 97 7.552705 4 C s 10 6.601078 1 O s 14 -6.320077 1 O s 99 -6.307020 4 C py Vector 269 Occ=0.000000D+00 E= 1.510356D+00 MO Center= -2.0D-01, 1.5D-01, -2.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 18.850509 4 C s 252 18.815201 10 C s 126 -17.680905 5 C s 281 -11.396961 11 C s 430 9.642572 16 N s 127 -7.932249 5 C px 223 -7.457124 9 C s 459 -7.422807 17 O s 225 6.854815 9 C py 253 -6.363934 10 C px Vector 270 Occ=0.000000D+00 E= 1.516900D+00 MO Center= 8.5D-02, -9.1D-01, -1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -11.492776 7 C s 72 10.786675 3 O s 44 9.441840 2 N px 43 -9.380908 2 N s 102 -8.535660 4 C px 165 -8.563345 7 C s 126 7.685939 5 C s 343 -7.581052 13 O s 316 7.225497 12 N py 254 6.840965 10 C py Vector 271 Occ=0.000000D+00 E= 1.526199D+00 MO Center= -1.5D-01, -4.5D-02, -8.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.714990 7 C s 430 8.492691 16 N s 459 -8.305967 17 O s 14 -5.633667 1 O s 432 5.256525 16 N py 43 5.180473 2 N s 194 -5.073337 8 C s 165 4.797265 7 C s 200 -4.600896 8 C py 130 -4.488450 5 C s Vector 272 Occ=0.000000D+00 E= 1.535379D+00 MO Center= -1.3D-01, 1.4D+00, 1.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 27.391657 9 C s 252 -19.445158 10 C s 281 10.982563 11 C s 194 -9.190753 8 C s 546 9.081487 23 H s 401 -7.933851 15 O s 488 -7.742561 18 O s 253 7.434924 10 C px 195 -7.190494 8 C px 455 -5.949533 17 O s Vector 273 Occ=0.000000D+00 E= 1.543928D+00 MO Center= -5.8D-01, 2.6D-01, -8.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 21.692050 5 C s 195 9.969514 8 C px 224 7.787635 9 C px 99 -6.803181 4 C py 98 6.764885 4 C px 223 -6.567953 9 C s 14 -5.776558 1 O s 197 5.783926 8 C pz 43 5.739385 2 N s 252 -5.264165 10 C s Vector 274 Occ=0.000000D+00 E= 1.547261D+00 MO Center= -9.7D-02, -3.2D-01, 4.9D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 22.239351 10 C s 281 -17.888381 11 C s 97 16.115994 4 C s 126 -15.215724 5 C s 98 7.406446 4 C px 169 7.151007 7 C s 283 -7.056227 11 C py 196 -5.992794 8 C py 484 5.544341 18 O s 253 -5.300841 10 C px Vector 275 Occ=0.000000D+00 E= 1.585204D+00 MO Center= -4.0D-01, 4.9D-01, -2.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -16.021757 9 C s 126 15.092408 5 C s 97 -12.921499 4 C s 194 10.861644 8 C s 281 9.599342 11 C s 99 -8.172388 4 C py 430 -6.943283 16 N s 195 5.902700 8 C px 283 5.283122 11 C py 165 5.170942 7 C s Vector 276 Occ=0.000000D+00 E= 1.591382D+00 MO Center= -3.2D-01, -3.0D-01, -5.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.631022 4 C s 194 11.595709 8 C s 281 -11.597801 11 C s 223 -10.681975 9 C s 282 6.377209 11 C px 98 6.205483 4 C px 165 -5.709006 7 C s 169 -5.709195 7 C s 252 5.236299 10 C s 130 4.835867 5 C s Vector 277 Occ=0.000000D+00 E= 1.593712D+00 MO Center= 3.1D-01, -2.2D-01, 5.3D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 26.837632 11 C s 252 -18.565143 10 C s 165 -10.027883 7 C s 254 9.114691 10 C py 97 -8.464920 4 C s 283 7.936647 11 C py 169 -7.028035 7 C s 430 -6.444485 16 N s 39 -4.920955 2 N s 102 -4.505918 4 C px Vector 278 Occ=0.000000D+00 E= 1.601873D+00 MO Center= -4.5D-01, 1.6D-01, -3.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 25.118920 9 C s 126 23.474661 5 C s 194 -21.678351 8 C s 252 -19.896834 10 C s 169 -13.121776 7 C s 225 -10.815904 9 C py 43 -9.191592 2 N s 196 7.626297 8 C py 130 6.974819 5 C s 397 6.716771 15 O s Vector 279 Occ=0.000000D+00 E= 1.612233D+00 MO Center= 1.3D-01, 5.1D-01, 6.5D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -16.546335 9 C s 194 16.248383 8 C s 126 -12.268708 5 C s 252 9.302366 10 C s 165 -7.526103 7 C s 169 -7.097689 7 C s 224 6.309260 9 C px 195 6.175420 8 C px 397 -5.842839 15 O s 225 5.708232 9 C py Vector 280 Occ=0.000000D+00 E= 1.621274D+00 MO Center= -6.0D-01, 6.0D-01, -5.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.650559 11 C s 169 -11.483083 7 C s 126 9.973678 5 C s 194 -8.906346 8 C s 252 -8.922306 10 C s 97 -8.680779 4 C s 130 7.306328 5 C s 133 -4.951067 5 C pz 165 -4.216827 7 C s 99 -4.113760 4 C py Vector 281 Occ=0.000000D+00 E= 1.625326D+00 MO Center= -7.7D-01, -7.4D-01, -5.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.380618 5 C s 99 -7.750374 4 C py 223 -7.279832 9 C s 252 -6.648626 10 C s 283 6.368768 11 C py 254 6.152243 10 C py 165 5.818594 7 C s 281 5.434591 11 C s 129 5.232405 5 C pz 39 -5.182249 2 N s Vector 282 Occ=0.000000D+00 E= 1.637110D+00 MO Center= -5.1D-01, -3.1D-01, -3.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.005242 5 C s 430 -6.355704 16 N s 196 6.125448 8 C py 169 -5.496986 7 C s 426 -4.910229 16 N s 127 4.688409 5 C px 130 4.648610 5 C s 225 -4.611469 9 C py 165 -3.989833 7 C s 488 3.790315 18 O s Vector 283 Occ=0.000000D+00 E= 1.643043D+00 MO Center= -1.8D-01, -4.6D-01, -3.7D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.880524 5 C s 194 -13.221890 8 C s 223 11.424008 9 C s 252 -8.588582 10 C s 196 7.467799 8 C py 225 -5.997856 9 C py 426 -4.951351 16 N s 397 4.344981 15 O s 169 4.179695 7 C s 127 4.040979 5 C px Vector 284 Occ=0.000000D+00 E= 1.659982D+00 MO Center= -7.4D-01, -1.2D-01, -5.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.072883 5 C s 281 10.669057 11 C s 252 -9.923856 10 C s 169 8.838092 7 C s 194 -6.171106 8 C s 196 5.812419 8 C py 165 5.315558 7 C s 130 -5.034112 5 C s 314 4.307141 12 N s 128 4.197175 5 C py Vector 285 Occ=0.000000D+00 E= 1.668375D+00 MO Center= 1.7D+00, 4.0D-02, 4.7D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.894909 5 C s 128 4.815426 5 C py 223 -4.312713 9 C s 97 3.582096 4 C s 195 3.290300 8 C px 484 -3.262016 18 O s 196 3.185316 8 C py 43 -3.098913 2 N s 455 2.876964 17 O s 224 2.639758 9 C px Vector 286 Occ=0.000000D+00 E= 1.678381D+00 MO Center= 1.2D-01, 1.7D-01, -2.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.238274 4 C s 126 -7.323093 5 C s 43 -5.929830 2 N s 224 -5.851047 9 C px 129 -5.259169 5 C pz 195 -5.090661 8 C px 98 -5.049472 4 C px 128 3.425469 5 C py 430 -3.046541 16 N s 93 -3.013498 4 C s Vector 287 Occ=0.000000D+00 E= 1.685073D+00 MO Center= -2.7D-01, -4.9D-02, -3.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.153850 11 C s 223 -6.274246 9 C s 254 5.808920 10 C py 426 5.461312 16 N s 126 -4.777860 5 C s 39 -4.654045 2 N s 430 4.476127 16 N s 165 -4.403286 7 C s 252 4.376811 10 C s 196 -4.317297 8 C py Vector 288 Occ=0.000000D+00 E= 1.693527D+00 MO Center= -1.8D-01, 2.1D-01, -4.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.226498 5 C s 281 -7.185950 11 C s 165 -5.346486 7 C s 169 -4.872911 7 C s 122 -4.725177 5 C s 426 -4.686209 16 N s 310 4.170815 12 N s 430 4.107703 16 N s 196 3.822319 8 C py 145 -3.788299 5 C dzz Vector 289 Occ=0.000000D+00 E= 1.716279D+00 MO Center= -9.4D-01, -9.4D-02, -5.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.910182 8 C s 281 -9.355852 11 C s 97 7.938523 4 C s 426 -7.170695 16 N s 126 6.158161 5 C s 225 -4.862398 9 C py 98 4.567795 4 C px 252 4.169322 10 C s 196 3.978515 8 C py 43 -3.804726 2 N s Vector 290 Occ=0.000000D+00 E= 1.722714D+00 MO Center= -2.8D-01, -7.4D-01, -3.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.738557 9 C s 281 10.376485 11 C s 252 -8.432694 10 C s 126 -7.737363 5 C s 225 -7.649772 9 C py 426 -6.865876 16 N s 194 -6.057941 8 C s 196 4.883597 8 C py 169 4.678640 7 C s 195 -4.621492 8 C px Vector 291 Occ=0.000000D+00 E= 1.728733D+00 MO Center= -2.4D-01, -9.8D-01, -1.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.898312 5 C s 194 -13.524687 8 C s 223 10.228924 9 C s 97 -8.739963 4 C s 39 7.945841 2 N s 281 6.593492 11 C s 310 -5.826584 12 N s 252 -5.236080 10 C s 224 -4.804714 9 C px 253 4.823559 10 C px Vector 292 Occ=0.000000D+00 E= 1.746019D+00 MO Center= 3.5D-01, -6.4D-01, -1.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.680440 9 C s 194 -8.998325 8 C s 310 -8.477372 12 N s 253 6.905007 10 C px 126 -6.449408 5 C s 224 -6.457086 9 C px 195 -5.484360 8 C px 43 -4.724665 2 N s 225 -4.428486 9 C py 97 4.062690 4 C s Vector 293 Occ=0.000000D+00 E= 1.762203D+00 MO Center= -9.9D-01, -5.9D-02, -6.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 13.844041 10 C s 223 -10.010128 9 C s 225 7.900267 9 C py 194 7.762654 8 C s 98 -6.962163 4 C px 283 -6.865362 11 C py 397 -6.212152 15 O s 253 -6.080742 10 C px 99 5.300644 4 C py 196 -5.076316 8 C py Vector 294 Occ=0.000000D+00 E= 1.776614D+00 MO Center= -7.7D-01, -6.9D-02, -7.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 -7.372802 10 C py 225 -7.320320 9 C py 196 6.926124 8 C py 126 5.729048 5 C s 224 5.339450 9 C px 282 -5.201790 11 C px 223 5.019231 9 C s 194 -4.398266 8 C s 98 -4.317976 4 C px 197 4.023522 8 C pz Vector 295 Occ=0.000000D+00 E= 1.792821D+00 MO Center= 1.4D-01, 9.5D-01, 1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.135287 4 C s 196 8.030010 8 C py 169 -7.632952 7 C s 281 -7.611399 11 C s 427 -6.487379 16 N px 430 -5.228968 16 N s 484 -4.782265 18 O s 225 -4.404057 9 C py 130 4.143571 5 C s 165 -4.140813 7 C s Vector 296 Occ=0.000000D+00 E= 1.805453D+00 MO Center= -5.0D-01, 1.2D-01, -3.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 22.188393 5 C s 122 -7.133703 5 C s 140 -5.100495 5 C dxx 127 4.876473 5 C px 281 -4.857300 11 C s 224 4.558051 9 C px 39 -4.244228 2 N s 196 4.030257 8 C py 145 -4.005932 5 C dzz 165 -3.755916 7 C s Vector 297 Occ=0.000000D+00 E= 1.820692D+00 MO Center= 1.7D-01, -2.5D-01, -1.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.439060 11 C s 310 -7.299148 12 N s 224 -5.699072 9 C px 253 5.633755 10 C px 195 -5.445703 8 C px 196 -4.789233 8 C py 39 -4.726184 2 N s 126 4.640846 5 C s 223 4.505005 9 C s 99 -4.289657 4 C py Vector 298 Occ=0.000000D+00 E= 1.825978D+00 MO Center= 9.5D-01, -1.7D-01, 2.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.039292 10 C s 126 -3.518596 5 C s 97 3.328972 4 C s 131 -3.118078 5 C px 165 -3.037542 7 C s 281 -2.597254 11 C s 98 -2.512991 4 C px 254 -2.433751 10 C py 282 -2.205731 11 C px 546 2.159990 23 H s Vector 299 Occ=0.000000D+00 E= 1.846643D+00 MO Center= -3.1D-01, 2.8D-01, -1.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.667945 9 C s 426 -7.924818 16 N s 195 -6.125381 8 C px 97 -5.936764 4 C s 225 -4.854385 9 C py 310 -4.477228 12 N s 196 4.329220 8 C py 428 3.763129 16 N py 397 3.464341 15 O s 253 3.437211 10 C px Vector 300 Occ=0.000000D+00 E= 1.857169D+00 MO Center= -1.1D+00, -4.0D-02, -1.1D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 15.044240 7 C s 126 -12.592421 5 C s 161 -7.457917 7 C s 223 5.848100 9 C s 182 -5.491614 7 C dyy 179 -4.843078 7 C dxx 122 4.695713 5 C s 102 4.159320 4 C px 168 4.095894 7 C pz 143 3.905393 5 C dyy Vector 301 Occ=0.000000D+00 E= 1.868465D+00 MO Center= -6.6D-01, 9.3D-02, -2.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.535579 10 C s 126 5.764174 5 C s 223 -5.604178 9 C s 225 5.031421 9 C py 97 3.780805 4 C s 281 -3.365729 11 C s 122 -3.261509 5 C s 196 -3.061242 8 C py 397 -2.933817 15 O s 140 -2.762273 5 C dxx Vector 302 Occ=0.000000D+00 E= 1.894993D+00 MO Center= 3.7D-01, -3.3D-01, 2.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.950936 5 C s 223 6.803051 9 C s 281 5.526375 11 C s 253 5.287709 10 C px 426 -4.560646 16 N s 196 4.398793 8 C py 310 -4.420333 12 N s 195 -4.221769 8 C px 311 4.027692 12 N px 428 3.838567 16 N py Vector 303 Occ=0.000000D+00 E= 1.919178D+00 MO Center= -1.1D+00, -3.8D-01, -7.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.473511 5 C s 223 9.218574 9 C s 194 -8.467295 8 C s 281 7.871202 11 C s 252 -7.131986 10 C s 253 5.637066 10 C px 165 -5.541264 7 C s 97 -5.334192 4 C s 225 -4.214055 9 C py 161 3.861074 7 C s Vector 304 Occ=0.000000D+00 E= 1.951523D+00 MO Center= -3.2D-02, -1.3D+00, -1.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 12.108441 10 C px 310 -10.713048 12 N s 194 -10.646345 8 C s 223 9.944126 9 C s 126 9.352804 5 C s 97 -7.918063 4 C s 39 7.580662 2 N s 99 7.434947 4 C py 225 -7.002444 9 C py 311 5.916851 12 N px Vector 305 Occ=0.000000D+00 E= 1.967722D+00 MO Center= 4.6D-01, -1.5D-01, 1.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.576382 5 C s 165 -4.546665 7 C s 310 -4.265996 12 N s 122 -4.137702 5 C s 43 4.103832 2 N s 140 -3.928574 5 C dxx 39 -3.851145 2 N s 430 3.831079 16 N s 97 -3.803110 4 C s 130 -3.378979 5 C s Vector 306 Occ=0.000000D+00 E= 1.982493D+00 MO Center= -1.8D-01, 5.1D-01, 4.2D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -10.802096 16 N s 196 9.859419 8 C py 252 -6.954223 10 C s 223 6.289175 9 C s 195 -6.171249 8 C px 428 5.921670 16 N py 427 -4.503928 16 N px 39 4.363904 2 N s 225 -4.245609 9 C py 281 3.807117 11 C s Vector 307 Occ=0.000000D+00 E= 2.001638D+00 MO Center= 1.5D+00, -5.4D-01, 5.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.484380 9 C s 426 -5.982525 16 N s 254 -5.675393 10 C py 39 -5.448162 2 N s 312 5.336489 12 N py 195 -4.682837 8 C px 310 -4.654034 12 N s 368 3.861302 14 O s 41 -3.261616 2 N py 98 -3.027056 4 C px Vector 308 Occ=0.000000D+00 E= 2.023557D+00 MO Center= 1.9D-01, -3.9D-03, 7.5D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -10.813162 16 N s 281 10.406516 11 C s 310 -9.354533 12 N s 253 6.444076 10 C px 126 -5.403302 5 C s 98 -4.369468 4 C px 196 4.309006 8 C py 430 3.869671 16 N s 225 -3.803429 9 C py 128 3.767613 5 C py Vector 309 Occ=0.000000D+00 E= 2.031207D+00 MO Center= 4.7D-01, -9.5D-01, 1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.580106 2 N s 281 -9.013933 11 C s 426 -8.830118 16 N s 223 8.597273 9 C s 254 -7.400054 10 C py 126 5.870196 5 C s 310 5.580254 12 N s 225 -5.464651 9 C py 43 -5.377734 2 N s 196 5.249389 8 C py Vector 310 Occ=0.000000D+00 E= 2.048893D+00 MO Center= -9.7D-01, -8.2D-01, -2.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.752034 2 N s 426 -8.482431 16 N s 281 8.281883 11 C s 98 -6.134915 4 C px 97 -5.231161 4 C s 99 5.208751 4 C py 196 5.155485 8 C py 282 -4.948623 11 C px 43 -4.807050 2 N s 40 4.222803 2 N px Vector 311 Occ=0.000000D+00 E= 2.057153D+00 MO Center= 1.6D-01, -4.5D-01, 8.7D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 15.321913 12 N s 39 -13.072878 2 N s 426 -10.327661 16 N s 253 -6.199237 10 C px 97 5.939785 4 C s 43 5.427793 2 N s 128 4.211330 5 C py 98 -4.183075 4 C px 195 -4.153661 8 C px 169 4.098290 7 C s Vector 312 Occ=0.000000D+00 E= 2.065109D+00 MO Center= -1.8D-01, 1.4D-01, 3.9D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.408910 9 C s 39 11.363333 2 N s 195 -10.731878 8 C px 43 -6.070275 2 N s 99 6.044003 4 C py 254 -5.525949 10 C py 194 -4.786121 8 C s 224 -4.798257 9 C px 310 -4.556908 12 N s 428 4.270294 16 N py Vector 313 Occ=0.000000D+00 E= 2.082375D+00 MO Center= -1.3D+00, 7.9D-01, -3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 14.151151 16 N s 194 -9.450073 8 C s 281 8.941057 11 C s 128 8.471309 5 C py 98 -8.221756 4 C px 430 -5.972050 16 N s 282 -5.124906 11 C px 310 -4.590610 12 N s 253 4.119912 10 C px 100 -3.997277 4 C pz Vector 314 Occ=0.000000D+00 E= 2.091675D+00 MO Center= 2.1D-01, 1.4D-01, 1.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.367672 11 C s 254 7.783401 10 C py 310 7.525972 12 N s 98 -6.760376 4 C px 39 -5.470537 2 N s 283 5.200200 11 C py 97 -4.819414 4 C s 196 -4.813074 8 C py 99 -4.262516 4 C py 223 -4.018874 9 C s Vector 315 Occ=0.000000D+00 E= 2.109617D+00 MO Center= 1.5D-02, 1.0D+00, 2.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.147032 11 C s 98 -5.720598 4 C px 169 -5.029271 7 C s 195 -4.868941 8 C px 254 4.528723 10 C py 224 -4.426740 9 C px 196 -3.806393 8 C py 126 -3.637189 5 C s 97 -3.584282 4 C s 253 3.542926 10 C px Vector 316 Occ=0.000000D+00 E= 2.118416D+00 MO Center= -4.1D-01, 1.1D+00, 7.0D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 7.377939 5 C py 401 5.551623 15 O s 546 -5.412893 23 H s 97 5.084620 4 C s 254 -4.721462 10 C py 225 -4.498955 9 C py 196 4.389990 8 C py 194 -4.106076 8 C s 99 3.262508 4 C py 169 -3.254545 7 C s Vector 317 Occ=0.000000D+00 E= 2.144384D+00 MO Center= 3.7D-01, 8.3D-01, 3.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.392331 12 N s 196 4.359885 8 C py 252 -3.984755 10 C s 225 -3.909208 9 C py 129 3.880131 5 C pz 314 -3.545538 12 N s 39 3.249349 2 N s 130 2.959735 5 C s 430 -2.898980 16 N s 97 -2.824923 4 C s Vector 318 Occ=0.000000D+00 E= 2.150871D+00 MO Center= -4.8D-01, 5.1D-01, -1.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.688849 5 C s 310 10.120113 12 N s 196 8.336773 8 C py 169 7.508762 7 C s 99 -6.561316 4 C py 281 -6.029730 11 C s 223 -5.439879 9 C s 127 5.140148 5 C px 253 -5.038999 10 C px 426 -4.862661 16 N s Vector 319 Occ=0.000000D+00 E= 2.181414D+00 MO Center= 9.9D-01, -1.3D+00, 3.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.365621 10 C s 169 -3.277300 7 C s 98 3.237082 4 C px 298 2.684524 11 C dyy 126 2.538899 5 C s 194 -2.317339 8 C s 112 2.238278 4 C dxy 295 -2.247790 11 C dxx 269 2.162201 10 C dyy 267 -2.111973 10 C dxy Vector 320 Occ=0.000000D+00 E= 2.216043D+00 MO Center= 7.6D-01, 1.0D+00, 4.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.160024 11 C s 98 -3.659165 4 C px 282 -3.196617 11 C px 310 -3.038685 12 N s 97 -2.963661 4 C s 223 2.875820 9 C s 253 2.693096 10 C px 254 -2.281259 10 C py 39 -2.234675 2 N s 252 -1.837158 10 C s Vector 321 Occ=0.000000D+00 E= 2.221297D+00 MO Center= -7.2D-01, -2.1D+00, -2.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.903367 9 C s 281 -4.516311 11 C s 195 -4.092054 8 C px 426 -3.656741 16 N s 194 -3.572065 8 C s 196 2.999025 8 C py 254 -2.994000 10 C py 112 -2.506251 4 C dxy 225 -2.337179 9 C py 39 2.299002 2 N s Vector 322 Occ=0.000000D+00 E= 2.273165D+00 MO Center= 3.4D-01, -4.8D-01, 1.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.106586 11 C s 97 -5.356419 4 C s 535 5.072535 22 H s 296 5.004250 11 C dxy 39 -4.405766 2 N s 283 3.520227 11 C py 252 -3.465156 10 C s 298 -3.338827 11 C dyy 254 3.247759 10 C py 112 3.061105 4 C dxy Vector 323 Occ=0.000000D+00 E= 2.316845D+00 MO Center= -5.0D-01, 1.2D+00, 1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 16.133492 16 N s 126 -7.237142 5 C s 196 -6.765766 8 C py 401 -5.271215 15 O s 225 4.817345 9 C py 535 4.242067 22 H s 422 -3.916279 16 N s 546 3.712960 23 H s 266 3.571771 10 C dxx 296 3.521480 11 C dxy Vector 324 Occ=0.000000D+00 E= 2.331279D+00 MO Center= 7.3D-02, 2.1D-01, 2.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.103920 2 N s 310 3.243802 12 N s 238 -3.144790 9 C dxy 43 -2.619604 2 N s 169 -2.232402 7 C s 266 2.183636 10 C dxx 209 -1.981653 8 C dxy 225 1.988613 9 C py 130 1.847549 5 C s 240 -1.848194 9 C dyy Vector 325 Occ=0.000000D+00 E= 2.349383D+00 MO Center= 2.6D-01, 1.6D-01, 2.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 5.658623 16 N s 39 -4.369194 2 N s 535 -4.296906 22 H s 225 3.836623 9 C py 196 -3.692121 8 C py 298 3.185089 11 C dyy 401 -3.078017 15 O s 296 -2.982443 11 C dxy 43 -2.940149 2 N s 252 2.828065 10 C s Vector 326 Occ=0.000000D+00 E= 2.362647D+00 MO Center= 3.6D-01, 1.2D+00, 4.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.704593 2 N s 310 -2.016948 12 N s 169 1.812465 7 C s 238 -1.714866 9 C dxy 97 1.504534 4 C s 209 -1.492006 8 C dxy 328 -1.435843 12 N dyz 430 1.330102 16 N s 130 -1.155642 5 C s 194 1.027633 8 C s Vector 327 Occ=0.000000D+00 E= 2.378458D+00 MO Center= -5.3D-01, -1.6D+00, -1.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.056521 7 C s 535 3.102054 22 H s 133 2.608279 5 C pz 43 2.579827 2 N s 426 2.570997 16 N s 130 -2.524774 5 C s 296 2.495300 11 C dxy 298 -2.313175 11 C dyy 266 2.034692 10 C dxx 112 1.923027 4 C dxy Vector 328 Occ=0.000000D+00 E= 2.422866D+00 MO Center= 1.1D+00, -8.7D-02, 4.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.699806 12 N s 281 -3.691820 11 C s 327 -3.251337 12 N dyy 324 -3.189080 12 N dxx 306 -2.820001 12 N s 314 2.689172 12 N s 253 -2.646423 10 C px 426 -2.470802 16 N s 43 -2.357760 2 N s 266 2.198557 10 C dxx Vector 329 Occ=0.000000D+00 E= 2.438006D+00 MO Center= 5.0D-01, -3.2D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.930540 2 N s 223 4.089689 9 C s 126 -2.672971 5 C s 310 -2.644237 12 N s 194 -2.628785 8 C s 99 2.374910 4 C py 53 -2.177431 2 N dxx 195 -1.867551 8 C px 430 1.767963 16 N s 254 -1.754046 10 C py Vector 330 Occ=0.000000D+00 E= 2.477299D+00 MO Center= -3.8D-01, 1.4D+00, 2.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 4.054226 17 O s 126 3.542212 5 C s 209 -3.130813 8 C dxy 223 3.052305 9 C s 238 -2.941554 9 C dxy 43 -2.544417 2 N s 440 -2.538190 16 N dxx 211 2.520177 8 C dyy 310 -2.519397 12 N s 399 -2.433508 15 O py Vector 331 Occ=0.000000D+00 E= 2.512693D+00 MO Center= 7.8D-01, 1.3D+00, 6.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 14.138975 15 O s 426 -7.317457 16 N s 225 -7.224480 9 C py 310 -5.366184 12 N s 196 5.283922 8 C py 252 -4.949756 10 C s 398 -4.945807 15 O px 240 -4.063367 9 C dyy 545 -3.818166 23 H s 430 3.429426 16 N s Vector 332 Occ=0.000000D+00 E= 2.561318D+00 MO Center= -6.4D-01, 1.2D+00, 5.0D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.145271 5 C s 455 -4.939295 17 O s 296 4.114963 11 C dxy 99 -3.879104 4 C py 194 -3.822836 8 C s 283 3.175548 11 C py 112 3.151549 4 C dxy 238 -3.125382 9 C dxy 484 -3.126454 18 O s 39 -3.084016 2 N s Vector 333 Occ=0.000000D+00 E= 2.598072D+00 MO Center= 5.2D-01, 1.7D-01, 3.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.840311 15 O s 225 -3.674224 9 C py 252 -2.919942 10 C s 310 -2.908638 12 N s 219 -2.887711 9 C s 368 2.901052 14 O s 545 -2.772729 23 H s 267 -2.570121 10 C dxy 398 -2.474546 15 O px 430 2.469102 16 N s Vector 334 Occ=0.000000D+00 E= 2.617390D+00 MO Center= 4.4D-01, 1.3D+00, 4.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 6.554153 9 C py 194 5.252143 8 C s 397 -5.190019 15 O s 223 -4.949268 9 C s 401 -4.667445 15 O s 195 4.150859 8 C px 455 4.105218 17 O s 430 4.063392 16 N s 399 3.914112 15 O py 252 3.711764 10 C s Vector 335 Occ=0.000000D+00 E= 2.634595D+00 MO Center= 6.7D-01, 5.1D-01, 4.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.639480 16 N s 455 6.378948 17 O s 339 -4.987908 13 O s 310 4.724556 12 N s 426 -3.809563 16 N s 428 -3.590896 16 N py 10 -3.397291 1 O s 195 3.201843 8 C px 39 3.148194 2 N s 43 -3.159549 2 N s Vector 336 Occ=0.000000D+00 E= 2.643623D+00 MO Center= -9.1D-01, -9.8D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.426607 2 N s 43 -5.970339 2 N s 68 -5.973565 3 O s 169 -5.352682 7 C s 10 -4.911073 1 O s 97 -3.534547 4 C s 69 -2.945027 3 O px 130 2.768093 5 C s 282 -2.426626 11 C px 126 2.325677 5 C s Vector 337 Occ=0.000000D+00 E= 2.657540D+00 MO Center= 7.1D-01, 5.0D-01, 5.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 5.490837 14 O s 455 4.035747 17 O s 484 -3.862854 18 O s 310 -3.837449 12 N s 314 3.530509 12 N s 428 -3.527133 16 N py 195 3.234980 8 C px 10 -3.135959 1 O s 427 -3.146950 16 N px 370 2.834102 14 O py Vector 338 Occ=0.000000D+00 E= 2.664957D+00 MO Center= 7.3D-01, 1.8D-01, 3.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.593278 13 O s 312 -5.523623 12 N py 68 -4.798232 3 O s 484 4.015805 18 O s 368 -3.964840 14 O s 128 -3.605758 5 C py 426 -3.178485 16 N s 40 -3.044883 2 N px 39 3.017105 2 N s 132 -2.845830 5 C py Vector 339 Occ=0.000000D+00 E= 2.691830D+00 MO Center= -3.2D-01, 8.3D-01, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.770157 9 C s 484 7.543194 18 O s 195 -7.065936 8 C px 426 -5.771226 16 N s 368 5.531153 14 O s 427 5.316143 16 N px 254 -5.205233 10 C py 312 5.176754 12 N py 169 4.970478 7 C s 455 -4.461015 17 O s Vector 340 Occ=0.000000D+00 E= 2.697534D+00 MO Center= -1.9D-01, -2.2D+00, -1.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.133053 1 O s 281 -7.965575 11 C s 68 -7.241423 3 O s 40 -7.087838 2 N px 98 6.491793 4 C px 312 4.754388 12 N py 41 4.475195 2 N py 126 4.345402 5 C s 339 -4.174528 13 O s 368 3.958687 14 O s Vector 341 Occ=0.000000D+00 E= 2.720888D+00 MO Center= -6.3D-01, 6.1D-01, -1.5D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.876754 8 C s 430 -7.351970 16 N s 126 -5.077652 5 C s 484 -4.528040 18 O s 97 4.100322 4 C s 296 4.010188 11 C dxy 459 3.890729 17 O s 546 -3.580096 23 H s 314 3.366940 12 N s 112 3.347587 4 C dxy Vector 342 Occ=0.000000D+00 E= 2.790423D+00 MO Center= -6.7D-02, 1.1D+00, 6.9D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -5.188436 9 C s 238 -5.128430 9 C dxy 281 -5.108967 11 C s 97 4.799816 4 C s 314 4.282397 12 N s 209 -4.049587 8 C dxy 257 -3.846608 10 C px 252 3.171281 10 C s 195 3.147392 8 C px 372 -3.050371 14 O s Vector 343 Occ=0.000000D+00 E= 2.805709D+00 MO Center= -5.7D-01, -2.0D+00, -1.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.885526 2 N s 281 -5.242676 11 C s 39 4.208301 2 N s 430 -3.822190 16 N s 72 -3.491625 3 O s 14 -3.043855 1 O s 98 2.810275 4 C px 128 -2.697784 5 C py 283 -2.711259 11 C py 112 2.432285 4 C dxy Vector 344 Occ=0.000000D+00 E= 2.837663D+00 MO Center= 1.8D+00, 1.3D-01, 6.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.964119 12 N s 310 5.431152 12 N s 430 -4.218453 16 N s 223 -3.906644 9 C s 426 -3.892445 16 N s 97 3.832785 4 C s 253 -3.486697 10 C px 282 3.389616 11 C px 372 -3.348658 14 O s 43 -2.986791 2 N s Vector 345 Occ=0.000000D+00 E= 2.858133D+00 MO Center= 6.9D-01, 4.3D-02, 2.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.927356 9 C s 97 -4.819111 4 C s 267 -4.232432 10 C dxy 169 -3.960309 7 C s 314 -3.553494 12 N s 310 -3.508416 12 N s 194 -3.475512 8 C s 219 -3.323479 9 C s 39 3.218522 2 N s 430 -3.158653 16 N s Vector 346 Occ=0.000000D+00 E= 2.902865D+00 MO Center= -3.5D-01, -1.4D-01, -2.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.234679 7 C s 43 5.785603 2 N s 130 -5.011458 5 C s 397 4.893462 15 O s 133 4.200393 5 C pz 102 4.152635 4 C px 39 4.106476 2 N s 281 -4.030641 11 C s 72 -3.845408 3 O s 225 -3.737635 9 C py Vector 347 Occ=0.000000D+00 E= 2.931721D+00 MO Center= -7.6D-01, 9.4D-01, -4.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.214828 5 C s 169 5.244524 7 C s 426 5.154118 16 N s 397 -4.552545 15 O s 430 3.716957 16 N s 133 3.295258 5 C pz 130 -2.994872 5 C s 223 -2.790617 9 C s 545 2.620706 23 H s 488 -2.579541 18 O s Vector 348 Occ=0.000000D+00 E= 2.951543D+00 MO Center= 8.0D-03, 1.1D-02, -2.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.101593 5 C s 169 -4.417207 7 C s 224 4.429286 9 C px 430 -4.084355 16 N s 281 -3.564490 11 C s 397 3.546451 15 O s 195 3.459036 8 C px 199 -3.257923 8 C px 130 2.812951 5 C s 133 -2.806720 5 C pz Vector 349 Occ=0.000000D+00 E= 2.981442D+00 MO Center= -3.0D-01, -2.1D-01, -7.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.070311 5 C s 281 -7.207957 11 C s 98 5.747407 4 C px 194 -5.753850 8 C s 196 4.953916 8 C py 169 -3.803589 7 C s 282 3.790043 11 C px 430 -3.341253 16 N s 130 3.039045 5 C s 197 2.930065 8 C pz Vector 350 Occ=0.000000D+00 E= 3.015857D+00 MO Center= 1.8D-01, 1.3D-01, -2.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.317641 5 C s 223 -4.269391 9 C s 98 3.452897 4 C px 43 -3.236565 2 N s 195 3.101496 8 C px 397 2.978167 15 O s 97 -2.378935 4 C s 130 2.296987 5 C s 282 2.272168 11 C px 169 -2.189561 7 C s Vector 351 Occ=0.000000D+00 E= 3.028164D+00 MO Center= 1.6D-02, -2.3D-01, -4.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.242770 4 C s 281 -6.033821 11 C s 126 -5.731099 5 C s 252 4.406273 10 C s 430 3.393255 16 N s 132 -3.163528 5 C py 253 -3.165136 10 C px 310 2.780741 12 N s 426 2.480198 16 N s 223 -2.460987 9 C s Vector 352 Occ=0.000000D+00 E= 3.041750D+00 MO Center= -2.6D-01, 1.1D+00, -3.6D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.775505 9 C s 546 -4.532365 23 H s 430 3.805558 16 N s 545 2.585941 23 H s 254 -2.197153 10 C py 99 2.172854 4 C py 128 2.179185 5 C py 455 -1.901754 17 O s 310 -1.884206 12 N s 488 -1.766434 18 O s Vector 353 Occ=0.000000D+00 E= 3.050874D+00 MO Center= 3.7D-02, 6.5D-01, 7.2D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.043878 11 C s 546 3.854505 23 H s 132 -3.287745 5 C py 283 3.168828 11 C py 254 3.029514 10 C py 39 -2.610376 2 N s 98 -2.417529 4 C px 224 -2.335929 9 C px 432 -2.299193 16 N py 223 -2.250655 9 C s Vector 354 Occ=0.000000D+00 E= 3.074010D+00 MO Center= -4.4D-01, 8.9D-03, -1.2D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.935285 7 C s 126 -7.292628 5 C s 194 5.401968 8 C s 281 5.082218 11 C s 130 -4.340625 5 C s 98 -3.781495 4 C px 43 3.445180 2 N s 515 3.415917 20 H s 430 3.195988 16 N s 122 3.144175 5 C s Vector 355 Occ=0.000000D+00 E= 3.141552D+00 MO Center= -1.2D-01, 1.7D-01, -1.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.115307 9 C s 281 4.411720 11 C s 252 -3.514012 10 C s 14 -3.229614 1 O s 97 -2.961673 4 C s 147 2.831602 6 H s 253 2.769407 10 C px 286 2.496840 11 C px 44 2.346154 2 N px 254 -2.190810 10 C py Vector 356 Occ=0.000000D+00 E= 3.161353D+00 MO Center= -2.3D-01, -2.9D-01, -3.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.004750 4 C s 281 -3.626237 11 C s 194 3.177544 8 C s 372 3.026769 14 O s 316 2.725748 12 N py 535 -2.435664 22 H s 147 -2.317152 6 H s 310 2.323640 12 N s 253 -2.036311 10 C px 277 2.008217 11 C s Vector 357 Occ=0.000000D+00 E= 3.185327D+00 MO Center= 6.9D-02, -9.7D-02, -1.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.845799 11 C s 316 -2.185239 12 N py 254 2.075450 10 C py 126 -1.930436 5 C s 343 1.779130 13 O s 252 -1.706400 10 C s 283 1.676520 11 C py 372 -1.621757 14 O s 224 -1.539340 9 C px 515 -1.523724 20 H s Vector 358 Occ=0.000000D+00 E= 3.210664D+00 MO Center= -4.5D-01, -1.3D-01, -4.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.941487 5 C s 97 -8.397203 4 C s 194 -7.315252 8 C s 252 -6.782424 10 C s 281 6.509392 11 C s 223 4.054984 9 C s 283 4.032338 11 C py 165 3.591301 7 C s 99 -3.516162 4 C py 14 -3.493291 1 O s Vector 359 Occ=0.000000D+00 E= 3.293296D+00 MO Center= -9.4D-01, -1.0D-02, -1.0D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.403932 11 C s 430 -4.163506 16 N s 147 -3.139636 6 H s 252 -3.111014 10 C s 455 -2.862971 17 O s 223 2.712117 9 C s 165 -2.593360 7 C s 127 -2.512471 5 C px 169 -2.492511 7 C s 199 -2.464115 8 C px Vector 360 Occ=0.000000D+00 E= 3.304717D+00 MO Center= -7.0D-01, 3.8D-01, -9.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.138172 16 N s 126 5.915812 5 C s 455 3.678117 17 O s 459 -3.555159 17 O s 488 -3.173183 18 O s 200 -3.100250 8 C py 165 -2.538812 7 C s 426 -2.398549 16 N s 196 2.349207 8 C py 97 -2.255715 4 C s Vector 361 Occ=0.000000D+00 E= 3.306746D+00 MO Center= -2.9D-01, -6.4D-01, -5.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.130564 2 N s 126 5.925193 5 C s 165 -4.167328 7 C s 72 -3.998576 3 O s 10 3.137937 1 O s 397 2.714063 15 O s 314 2.495254 12 N s 14 -2.470566 1 O s 515 2.343964 20 H s 287 -2.328503 11 C py Vector 362 Occ=0.000000D+00 E= 3.339963D+00 MO Center= -5.2D-01, 7.4D-01, -5.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.029640 16 N s 455 5.925942 17 O s 343 5.865632 13 O s 459 -5.859250 17 O s 126 4.830682 5 C s 314 -3.599708 12 N s 316 -3.433605 12 N py 339 -3.320831 13 O s 14 -2.719903 1 O s 372 -2.429602 14 O s Vector 363 Occ=0.000000D+00 E= 3.342961D+00 MO Center= 4.4D-01, -8.3D-01, -8.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.086676 2 N s 314 -8.588622 12 N s 14 -6.658569 1 O s 10 6.136178 1 O s 343 5.604218 13 O s 339 -4.599220 13 O s 368 -3.696066 14 O s 372 3.468411 14 O s 72 -3.104996 3 O s 459 -3.028841 17 O s Vector 364 Occ=0.000000D+00 E= 3.373029D+00 MO Center= -2.7D-01, 2.0D-01, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.528932 3 O s 459 7.252244 17 O s 455 -6.552286 17 O s 343 6.172217 13 O s 68 -6.106289 3 O s 314 -5.786980 12 N s 430 -5.620801 16 N s 339 -4.878412 13 O s 43 -4.036040 2 N s 44 3.443977 2 N px Vector 365 Occ=0.000000D+00 E= 3.390120D+00 MO Center= -2.8D-01, -1.0D+00, -1.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.136391 1 O s 72 -8.954110 3 O s 44 -6.414960 2 N px 10 -6.052342 1 O s 488 -6.077402 18 O s 459 5.830031 17 O s 68 5.761774 3 O s 126 4.891268 5 C s 169 -4.800885 7 C s 45 4.130311 2 N py Vector 366 Occ=0.000000D+00 E= 3.394723D+00 MO Center= -1.1D+00, 3.2D-01, -3.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.226299 18 O s 72 -8.789529 3 O s 484 -8.284337 18 O s 68 6.837712 3 O s 430 -6.434188 16 N s 43 5.190456 2 N s 44 -5.147604 2 N px 397 -4.958539 15 O s 431 4.972677 16 N px 14 4.505331 1 O s Vector 367 Occ=0.000000D+00 E= 3.401015D+00 MO Center= 1.3D+00, 2.9D-01, 5.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 12.178637 13 O s 372 -9.754760 14 O s 316 -9.300133 12 N py 339 -8.958327 13 O s 488 8.311416 18 O s 368 6.425955 14 O s 14 6.284985 1 O s 484 -6.031467 18 O s 459 -5.862204 17 O s 10 -4.963960 1 O s Vector 368 Occ=0.000000D+00 E= 3.410003D+00 MO Center= 7.1D-01, -4.5D-01, 2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.250121 5 C s 372 9.262117 14 O s 368 -8.094596 14 O s 314 -7.230188 12 N s 484 -6.244933 18 O s 488 5.790715 18 O s 72 5.640773 3 O s 281 5.255716 11 C s 316 4.544149 12 N py 196 4.222766 8 C py Vector 369 Occ=0.000000D+00 E= 3.418514D+00 MO Center= -2.0D-01, -3.3D-01, -1.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.836026 17 O s 455 -5.801925 17 O s 430 -5.668560 16 N s 343 5.005897 13 O s 72 -4.730406 3 O s 316 -4.706459 12 N py 372 -4.645332 14 O s 488 -4.167834 18 O s 432 -4.022455 16 N py 68 3.982599 3 O s Vector 370 Occ=0.000000D+00 E= 3.440674D+00 MO Center= 2.5D-01, 4.0D-01, 3.4D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 4.220678 13 O s 223 4.101918 9 C s 314 -3.497737 12 N s 459 3.487170 17 O s 397 3.416914 15 O s 339 -3.260407 13 O s 225 -3.190689 9 C py 43 3.088143 2 N s 132 -3.029880 5 C py 126 -2.964600 5 C s Vector 371 Occ=0.000000D+00 E= 3.445171D+00 MO Center= 2.5D-01, -7.6D-01, 9.7D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.243187 1 O s 281 6.164812 11 C s 372 5.820235 14 O s 10 -5.704915 1 O s 43 -5.605352 2 N s 314 -5.147234 12 N s 103 -3.753122 4 C py 368 -3.654394 14 O s 97 -3.566068 4 C s 316 3.254531 12 N py Vector 372 Occ=0.000000D+00 E= 3.470613D+00 MO Center= 2.6D-01, 3.1D-01, 9.0D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 10.023388 15 O s 194 -7.936828 8 C s 281 5.428740 11 C s 225 -5.384136 9 C py 252 -5.295409 10 C s 430 4.769188 16 N s 223 4.738240 9 C s 43 -4.048601 2 N s 196 3.966662 8 C py 459 -3.848494 17 O s Vector 373 Occ=0.000000D+00 E= 3.483036D+00 MO Center= 6.4D-01, -5.9D-02, 1.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.751874 5 C s 314 5.339077 12 N s 252 -5.029326 10 C s 459 -4.607744 17 O s 196 4.442680 8 C py 343 -4.462617 13 O s 194 -4.001469 8 C s 397 3.836584 15 O s 455 3.698312 17 O s 484 -3.422256 18 O s Vector 374 Occ=0.000000D+00 E= 3.504225D+00 MO Center= -2.5D-01, -4.2D-01, -4.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.029988 4 C s 281 -6.528401 11 C s 252 5.957370 10 C s 283 -4.769470 11 C py 99 4.486810 4 C py 430 -4.499941 16 N s 254 -3.501540 10 C py 43 -3.400118 2 N s 397 -3.239625 15 O s 253 -2.963619 10 C px Vector 375 Occ=0.000000D+00 E= 3.510506D+00 MO Center= -1.6D-01, 7.7D-02, -1.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.643238 16 N s 372 3.904773 14 O s 43 -3.700274 2 N s 488 -3.676078 18 O s 397 -3.501976 15 O s 223 -3.373121 9 C s 14 3.258543 1 O s 195 3.235203 8 C px 200 -3.158757 8 C py 224 2.912318 9 C px Vector 376 Occ=0.000000D+00 E= 3.539255D+00 MO Center= -1.7D-01, -2.2D-02, -3.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.374068 5 C s 165 -8.305069 7 C s 169 -8.081008 7 C s 281 -6.383322 11 C s 223 -4.178106 9 C s 130 4.034661 5 C s 133 -2.996468 5 C pz 168 -2.770765 7 C pz 430 -2.491168 16 N s 122 -2.444625 5 C s Vector 377 Occ=0.000000D+00 E= 3.563500D+00 MO Center= -4.0D-01, 1.8D-02, -3.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.335517 2 N s 281 -5.745539 11 C s 169 5.709556 7 C s 126 -5.313460 5 C s 165 4.706001 7 C s 223 3.745667 9 C s 130 -2.982057 5 C s 283 -2.909933 11 C py 314 2.807026 12 N s 102 2.641172 4 C px Vector 378 Occ=0.000000D+00 E= 3.584806D+00 MO Center= -1.8D-01, 9.0D-02, -5.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -6.566646 7 C s 126 6.285940 5 C s 165 -5.611504 7 C s 194 -4.955002 8 C s 223 4.663733 9 C s 397 3.815945 15 O s 97 -3.353619 4 C s 225 -3.261172 9 C py 253 2.906339 10 C px 168 -2.758654 7 C pz Vector 379 Occ=0.000000D+00 E= 3.607210D+00 MO Center= -2.6D-02, -3.1D-01, -1.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.064289 5 C s 252 -11.212978 10 C s 97 -7.845103 4 C s 169 -6.718724 7 C s 281 5.493013 11 C s 253 4.879603 10 C px 225 -4.815328 9 C py 283 4.766218 11 C py 430 -4.391164 16 N s 196 3.973598 8 C py Vector 380 Occ=0.000000D+00 E= 3.630386D+00 MO Center= 1.1D-01, -2.0D-01, -2.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.770958 5 C s 252 -5.652013 10 C s 169 -4.880172 7 C s 430 -3.844922 16 N s 196 3.566971 8 C py 43 -3.371065 2 N s 314 3.108503 12 N s 127 2.674922 5 C px 130 2.544541 5 C s 99 -2.410058 4 C py Vector 381 Occ=0.000000D+00 E= 3.642732D+00 MO Center= 2.0D-01, -3.6D-02, -1.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -3.610825 8 C s 128 3.324013 5 C py 97 2.553106 4 C s 430 2.535649 16 N s 126 -2.224102 5 C s 99 2.063382 4 C py 98 -1.862712 4 C px 252 1.623505 10 C s 459 -1.487826 17 O s 127 -1.463069 5 C px Vector 382 Occ=0.000000D+00 E= 3.663628D+00 MO Center= 4.7D-02, 3.2D-01, -1.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.811496 9 C s 97 -4.312789 4 C s 314 -4.278240 12 N s 127 3.859157 5 C px 195 -3.077045 8 C px 257 2.608145 10 C px 169 2.517285 7 C s 147 2.503166 6 H s 430 -2.504472 16 N s 39 -2.454874 2 N s Vector 383 Occ=0.000000D+00 E= 3.670816D+00 MO Center= -1.4D-01, 2.9D-01, -1.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.117232 12 N s 281 3.061221 11 C s 426 -2.807941 16 N s 98 -2.580284 4 C px 97 -2.564586 4 C s 430 2.507953 16 N s 397 -2.326453 15 O s 194 -2.261759 8 C s 126 2.102187 5 C s 127 2.093660 5 C px Vector 384 Occ=0.000000D+00 E= 3.677453D+00 MO Center= 1.3D-01, 3.4D-02, -1.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.301805 7 C s 97 -4.533331 4 C s 169 4.041460 7 C s 129 2.755288 5 C pz 43 2.609236 2 N s 195 2.353274 8 C px 14 -2.182201 1 O s 168 2.160962 7 C pz 194 -1.986983 8 C s 99 -1.960694 4 C py Vector 385 Occ=0.000000D+00 E= 3.697562D+00 MO Center= -3.0D-02, -3.0D-01, -2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.232348 10 C s 126 -5.650033 5 C s 165 -5.039468 7 C s 281 -4.462503 11 C s 169 -3.522948 7 C s 129 -3.419625 5 C pz 194 3.222073 8 C s 14 -3.007483 1 O s 253 -2.599471 10 C px 127 -2.406656 5 C px Vector 386 Occ=0.000000D+00 E= 3.700511D+00 MO Center= -5.3D-01, -1.8D-01, -9.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 4.221526 7 C s 169 3.984204 7 C s 252 3.929441 10 C s 314 -3.825040 12 N s 39 3.190234 2 N s 126 -2.924873 5 C s 99 2.873840 4 C py 283 -2.678133 11 C py 43 2.585122 2 N s 254 -2.505702 10 C py Vector 387 Occ=0.000000D+00 E= 3.715914D+00 MO Center= 1.9D-01, 1.3D-01, -2.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.771056 10 C s 126 3.703697 5 C s 194 -2.952500 8 C s 225 -2.356064 9 C py 253 2.262242 10 C px 397 1.981214 15 O s 515 1.830726 20 H s 98 1.722261 4 C px 162 -1.596564 7 C px 147 -1.585828 6 H s Vector 388 Occ=0.000000D+00 E= 3.723698D+00 MO Center= -5.0D-01, -1.7D-01, -8.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.379909 4 C s 165 -3.499762 7 C s 426 -2.860624 16 N s 223 -2.778870 9 C s 194 2.651706 8 C s 430 -2.519154 16 N s 282 2.426164 11 C px 515 -2.274499 20 H s 169 -2.233617 7 C s 254 2.166806 10 C py Vector 389 Occ=0.000000D+00 E= 3.735227D+00 MO Center= 1.4D-02, -1.7D-01, -2.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -3.092358 8 C s 223 -3.039299 9 C s 127 2.999353 5 C px 430 2.909917 16 N s 169 2.534288 7 C s 254 2.408265 10 C py 147 2.362063 6 H s 126 2.178753 5 C s 282 2.036807 11 C px 252 1.985879 10 C s Vector 390 Occ=0.000000D+00 E= 3.778906D+00 MO Center= -4.2D-01, -7.4D-03, -5.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.374634 10 C s 254 -3.181689 10 C py 283 -2.957451 11 C py 314 -2.235303 12 N s 282 -2.184459 11 C px 281 -2.167587 11 C s 99 1.995937 4 C py 196 1.942693 8 C py 257 1.939704 10 C px 39 1.751049 2 N s Vector 391 Occ=0.000000D+00 E= 3.784593D+00 MO Center= -9.2D-01, -2.3D-02, -1.4D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 3.587210 5 C px 430 2.814324 16 N s 166 -2.742531 7 C px 43 2.608377 2 N s 488 -2.364889 18 O s 515 1.917429 20 H s 484 1.761800 18 O s 72 -1.736462 3 O s 147 1.704034 6 H s 148 1.681407 6 H s Vector 392 Occ=0.000000D+00 E= 3.795828D+00 MO Center= -6.4D-01, -3.0D-01, -1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 4.150964 5 C py 126 2.842640 5 C s 195 2.050099 8 C px 167 -1.969479 7 C py 180 1.901940 7 C dxy 196 1.887539 8 C py 223 -1.697040 9 C s 484 -1.659874 18 O s 43 -1.496755 2 N s 197 1.438175 8 C pz Vector 393 Occ=0.000000D+00 E= 3.816276D+00 MO Center= -3.6D-01, 2.4D-01, -3.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 5.332612 8 C px 98 -4.236823 4 C px 281 3.874498 11 C s 224 3.417213 9 C px 194 3.295793 8 C s 223 -3.210378 9 C s 282 -3.150403 11 C px 97 -2.902166 4 C s 430 -2.821206 16 N s 128 2.729335 5 C py Vector 394 Occ=0.000000D+00 E= 3.827013D+00 MO Center= -2.2D-01, -4.5D-01, -2.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.792612 9 C s 252 -5.652240 10 C s 194 -5.056710 8 C s 97 4.052339 4 C s 225 -3.489812 9 C py 196 3.363113 8 C py 128 3.209277 5 C py 397 3.079408 15 O s 253 2.790292 10 C px 141 2.372088 5 C dxy Vector 395 Occ=0.000000D+00 E= 3.831108D+00 MO Center= -4.8D-01, 1.6D-02, -6.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 5.856134 5 C py 223 -4.200532 9 C s 97 3.854944 4 C s 98 -3.856032 4 C px 126 -3.801776 5 C s 252 3.480115 10 C s 283 -3.092339 11 C py 99 3.032307 4 C py 430 3.036353 16 N s 196 2.601187 8 C py Vector 396 Occ=0.000000D+00 E= 3.861966D+00 MO Center= -4.0D-01, -3.6D-01, -4.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.592522 4 C s 126 -5.263350 5 C s 99 3.008599 4 C py 535 -2.936273 22 H s 128 2.318732 5 C py 129 -2.323220 5 C pz 525 2.173550 21 H s 147 2.043072 6 H s 225 2.006448 9 C py 277 1.912187 11 C s Vector 397 Occ=0.000000D+00 E= 3.882873D+00 MO Center= -3.4D-01, -3.2D-02, -6.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.560566 9 C s 194 -6.054225 8 C s 126 4.665849 5 C s 252 -4.171649 10 C s 281 -3.901340 11 C s 254 -3.073422 10 C py 225 -2.860376 9 C py 97 2.304043 4 C s 296 -2.291681 11 C dxy 253 2.255298 10 C px Vector 398 Occ=0.000000D+00 E= 3.896387D+00 MO Center= -4.7D-01, -3.3D-01, -3.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.914683 5 C s 252 -6.058913 10 C s 194 -4.661615 8 C s 281 3.538672 11 C s 223 3.091721 9 C s 97 -2.931342 4 C s 225 -2.901997 9 C py 196 2.819951 8 C py 122 -2.326796 5 C s 430 -2.017743 16 N s Vector 399 Occ=0.000000D+00 E= 3.916108D+00 MO Center= -5.8D-01, 1.7D-01, -2.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.780147 7 C s 194 7.531333 8 C s 126 -6.072009 5 C s 223 -5.507996 9 C s 133 4.035580 5 C pz 97 3.999399 4 C s 130 -3.522261 5 C s 129 -2.721616 5 C pz 147 2.294440 6 H s 98 -2.223040 4 C px Vector 400 Occ=0.000000D+00 E= 3.923641D+00 MO Center= 7.1D-02, 3.7D-01, 1.9D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.360337 5 C s 97 -6.655564 4 C s 169 -6.229014 7 C s 194 -5.735906 8 C s 397 -4.075827 15 O s 130 3.325556 5 C s 225 2.967553 9 C py 133 -2.901389 5 C pz 99 -2.719208 4 C py 426 2.542298 16 N s Vector 401 Occ=0.000000D+00 E= 3.941466D+00 MO Center= -5.5D-01, 2.8D-01, -8.0D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 2.966556 7 C s 195 -2.703400 8 C px 97 2.187916 4 C s 223 2.107057 9 C s 430 2.073310 16 N s 426 -1.994040 16 N s 201 1.902035 8 C pz 103 -1.827680 4 C py 224 -1.731670 9 C px 488 -1.695223 18 O s Vector 402 Occ=0.000000D+00 E= 3.969907D+00 MO Center= 2.0D-01, 1.4D+00, 3.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.586537 10 C px 267 1.560243 10 C dxy 112 1.455020 4 C dxy 225 -1.415060 9 C py 287 -1.401968 11 C py 97 -1.342153 4 C s 122 1.270940 5 C s 296 1.274871 11 C dxy 314 -1.234812 12 N s 426 -1.113216 16 N s Vector 403 Occ=0.000000D+00 E= 3.982331D+00 MO Center= 3.1D-01, 2.3D-01, 9.2D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.852461 5 C s 252 -8.528967 10 C s 97 -8.284612 4 C s 194 -8.016158 8 C s 223 7.175595 9 C s 225 -6.978917 9 C py 281 6.457811 11 C s 169 -5.824541 7 C s 397 4.927570 15 O s 253 4.539250 10 C px Vector 404 Occ=0.000000D+00 E= 3.991796D+00 MO Center= 6.1D-02, 4.7D-03, -1.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.624754 9 C s 194 -6.746637 8 C s 126 5.825920 5 C s 97 -5.542996 4 C s 252 -5.409464 10 C s 281 3.158928 11 C s 169 -3.080877 7 C s 195 -2.632113 8 C px 283 2.586157 11 C py 133 -2.435536 5 C pz Vector 405 Occ=0.000000D+00 E= 4.001164D+00 MO Center= -4.3D-01, 4.5D-02, -5.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.483841 4 C s 126 -4.368632 5 C s 169 2.328986 7 C s 122 2.304220 5 C s 145 2.143147 5 C dzz 269 -2.135557 10 C dyy 238 -2.026788 9 C dxy 194 1.821387 8 C s 282 1.723782 11 C px 546 -1.598164 23 H s Vector 406 Occ=0.000000D+00 E= 4.014902D+00 MO Center= -1.1D+00, -2.2D-02, -2.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.503038 11 C s 132 3.329762 5 C py 195 2.513264 8 C px 426 2.263098 16 N s 39 -2.204429 2 N s 98 -2.126242 4 C px 430 -2.130513 16 N s 128 2.044341 5 C py 223 -1.845225 9 C s 43 1.704892 2 N s Vector 407 Occ=0.000000D+00 E= 4.030452D+00 MO Center= -3.2D-01, 2.7D-01, -4.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.671018 8 C s 126 -5.624336 5 C s 223 -5.624942 9 C s 252 4.629858 10 C s 128 -3.316279 5 C py 296 2.523979 11 C dxy 254 2.418128 10 C py 112 2.378673 4 C dxy 144 -2.371517 5 C dyz 225 2.035370 9 C py Vector 408 Occ=0.000000D+00 E= 4.078917D+00 MO Center= -5.0D-01, -1.7D-01, -7.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.256490 7 C s 194 -3.039390 8 C s 147 -2.680539 6 H s 169 -2.669918 7 C s 269 -2.381803 10 C dyy 238 -2.283006 9 C dxy 397 2.225150 15 O s 142 -2.025517 5 C dxz 122 1.878030 5 C s 296 1.881608 11 C dxy Vector 409 Occ=0.000000D+00 E= 4.084510D+00 MO Center= -2.5D-01, -6.7D-02, -2.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.141051 11 C s 238 3.425598 9 C dxy 252 -3.010863 10 C s 112 2.908254 4 C dxy 296 2.825046 11 C dxy 97 -2.583098 4 C s 196 2.582866 8 C py 427 -2.372684 16 N px 10 -2.281489 1 O s 209 2.228832 8 C dxy Vector 410 Occ=0.000000D+00 E= 4.114256D+00 MO Center= 6.0D-01, -1.2D+00, 5.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.357014 7 C s 169 2.490664 7 C s 281 2.272025 11 C s 194 -2.106125 8 C s 254 1.999668 10 C py 130 -1.796522 5 C s 97 -1.646354 4 C s 267 1.484054 10 C dxy 99 -1.474011 4 C py 133 1.463803 5 C pz Vector 411 Occ=0.000000D+00 E= 4.141776D+00 MO Center= 3.6D-01, -2.7D-01, 6.1D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.135273 10 C s 238 -2.777326 9 C dxy 281 -2.324163 11 C s 169 -2.186608 7 C s 254 -2.039885 10 C py 241 -1.925251 9 C dyz 397 1.779663 15 O s 93 1.600337 4 C s 111 1.597989 4 C dxx 194 1.561416 8 C s Vector 412 Occ=0.000000D+00 E= 4.158577D+00 MO Center= -9.3D-01, -6.4D-02, -1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.342905 11 C s 97 -4.315885 4 C s 223 -3.820377 9 C s 194 2.324497 8 C s 128 2.296296 5 C py 98 -2.264118 4 C px 277 -1.970136 11 C s 535 1.959994 22 H s 144 1.902976 5 C dyz 169 -1.881829 7 C s Vector 413 Occ=0.000000D+00 E= 4.170731D+00 MO Center= -4.9D-01, -3.1D-01, -8.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.298590 11 C s 254 3.162663 10 C py 535 2.606575 22 H s 296 2.563080 11 C dxy 223 -2.115802 9 C s 169 -2.095236 7 C s 194 -2.071698 8 C s 224 -1.929818 9 C px 298 -1.697689 11 C dyy 312 -1.607877 12 N py Vector 414 Occ=0.000000D+00 E= 4.212158D+00 MO Center= -3.2D-01, 6.7D-03, -4.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.467317 5 C s 223 -6.744107 9 C s 195 4.791069 8 C px 194 4.424238 8 C s 224 4.374398 9 C px 277 -3.594156 11 C s 269 3.538058 10 C dyy 93 3.366430 4 C s 98 3.169182 4 C px 295 -3.156539 11 C dxx Vector 415 Occ=0.000000D+00 E= 4.244402D+00 MO Center= -3.2D-01, -2.7D-01, -6.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.884779 11 C s 223 4.779936 9 C s 535 4.088427 22 H s 252 -4.063707 10 C s 277 -3.702827 11 C s 298 -3.505232 11 C dyy 194 -3.023671 8 C s 219 -2.551286 9 C s 296 2.281253 11 C dxy 248 2.227870 10 C s Vector 416 Occ=0.000000D+00 E= 4.245938D+00 MO Center= -2.9D-01, 7.9D-02, -9.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.998622 11 C s 252 -6.549516 10 C s 223 6.416133 9 C s 126 -5.192915 5 C s 97 -3.455754 4 C s 277 -3.094377 11 C s 269 2.676739 10 C dyy 98 -2.623438 4 C px 282 -2.566053 11 C px 295 -2.167875 11 C dxx Vector 417 Occ=0.000000D+00 E= 4.276647D+00 MO Center= -2.6D-01, -1.3D-01, -1.1D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.602446 11 C s 426 -1.872494 16 N s 252 -1.720227 10 C s 266 1.564828 10 C dxx 223 -1.479998 9 C s 208 -1.403980 8 C dxx 126 1.350135 5 C s 128 1.347402 5 C py 167 -1.332387 7 C py 194 1.310159 8 C s Vector 418 Occ=0.000000D+00 E= 4.288243D+00 MO Center= -1.2D+00, -1.1D-01, -2.0D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.501810 5 C s 252 -3.186253 10 C s 97 -3.072475 4 C s 430 2.747767 16 N s 165 2.606961 7 C s 169 2.255286 7 C s 296 -2.032574 11 C dxy 196 1.905780 8 C py 130 -1.840133 5 C s 166 1.774664 7 C px Vector 419 Occ=0.000000D+00 E= 4.296514D+00 MO Center= -5.2D-01, 2.0D-02, -1.0D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 3.859603 22 H s 252 3.045218 10 C s 298 -3.008672 11 C dyy 209 2.829064 8 C dxy 169 2.680760 7 C s 296 2.673994 11 C dxy 127 -2.487378 5 C px 128 -2.432226 5 C py 97 2.281824 4 C s 190 2.191507 8 C s Vector 420 Occ=0.000000D+00 E= 4.307685D+00 MO Center= -3.7D-01, -3.1D-02, -1.1D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.764996 10 C s 194 -3.091832 8 C s 535 1.933080 22 H s 209 -1.830071 8 C dxy 296 1.615846 11 C dxy 248 -1.510696 10 C s 112 1.475112 4 C dxy 169 1.389421 7 C s 397 1.338582 15 O s 97 1.304852 4 C s Vector 421 Occ=0.000000D+00 E= 4.344002D+00 MO Center= -2.0D-01, -2.3D-01, -2.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -5.698815 11 C s 97 5.334170 4 C s 223 3.996753 9 C s 252 -2.588268 10 C s 194 -2.407482 8 C s 426 2.069628 16 N s 248 1.948031 10 C s 401 -1.873569 15 O s 98 1.858686 4 C px 296 -1.853267 11 C dxy Vector 422 Occ=0.000000D+00 E= 4.359663D+00 MO Center= -6.6D-01, 2.2D-02, -4.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 11.030838 10 C s 223 -8.074715 9 C s 194 7.899586 8 C s 126 -7.733417 5 C s 281 -7.717115 11 C s 97 6.720427 4 C s 99 3.625311 4 C py 225 3.583084 9 C py 196 -3.560020 8 C py 127 -3.333104 5 C px Vector 423 Occ=0.000000D+00 E= 4.382486D+00 MO Center= 3.8D-01, 1.2D+00, 2.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 4.424837 23 H s 401 -3.346115 15 O s 224 2.922299 9 C px 254 -2.794766 10 C py 459 -2.228040 17 O s 397 -1.874559 15 O s 238 1.862461 9 C dxy 252 -1.756238 10 C s 282 -1.680646 11 C px 343 -1.510065 13 O s Vector 424 Occ=0.000000D+00 E= 4.398111D+00 MO Center= -2.9D-01, 2.1D-01, 5.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 2.969348 10 C s 194 -2.677448 8 C s 128 2.335833 5 C py 266 1.500162 10 C dxx 169 1.462108 7 C s 316 1.449743 12 N py 240 -1.411902 9 C dyy 14 -1.294620 1 O s 238 -1.294782 9 C dxy 459 1.229316 17 O s Vector 425 Occ=0.000000D+00 E= 4.432715D+00 MO Center= -7.6D-01, 1.2D-01, -1.3D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.373270 5 C s 97 7.687724 4 C s 281 -3.712173 11 C s 99 3.512844 4 C py 165 -3.465662 7 C s 127 -3.257324 5 C px 169 -2.900984 7 C s 194 2.829852 8 C s 546 2.784947 23 H s 252 2.492542 10 C s Vector 426 Occ=0.000000D+00 E= 4.450477D+00 MO Center= -1.7D-01, 7.2D-01, -1.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -4.227961 11 C s 252 3.974773 10 C s 97 3.938650 4 C s 223 -3.520227 9 C s 269 2.876249 10 C dyy 129 -2.612485 5 C pz 237 -2.314579 9 C dxx 194 1.969086 8 C s 296 -1.663174 11 C dxy 295 -1.545614 11 C dxx Vector 427 Occ=0.000000D+00 E= 4.458267D+00 MO Center= -9.2D-01, 7.1D-01, -2.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.698390 8 C s 223 -6.116501 9 C s 128 -5.201459 5 C py 97 -3.655826 4 C s 196 -3.651404 8 C py 225 3.406298 9 C py 252 2.705332 10 C s 397 -2.455808 15 O s 99 -2.285526 4 C py 224 2.143803 9 C px Vector 428 Occ=0.000000D+00 E= 4.525473D+00 MO Center= -1.3D+00, 3.5D-01, -3.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.220285 5 C s 97 -7.006872 4 C s 194 -6.183468 8 C s 252 -5.325126 10 C s 196 4.996627 8 C py 129 4.433411 5 C pz 223 4.444636 9 C s 127 3.608273 5 C px 122 -3.587634 5 C s 99 -3.472987 4 C py Vector 429 Occ=0.000000D+00 E= 4.563301D+00 MO Center= -5.4D-01, -3.4D-02, -1.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.775089 8 C s 224 4.071954 9 C px 126 -3.558084 5 C s 254 -3.513515 10 C py 223 -3.393326 9 C s 98 -3.114964 4 C px 128 2.987343 5 C py 238 -2.988620 9 C dxy 283 -2.550185 11 C py 195 2.535507 8 C px Vector 430 Occ=0.000000D+00 E= 4.586127D+00 MO Center= 1.1D+00, -4.9D-01, 3.9D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.483782 5 C s 225 -3.980351 9 C py 196 3.309846 8 C py 281 -2.978607 11 C s 224 2.772732 9 C px 254 -2.769218 10 C py 316 -2.752725 12 N py 267 2.718898 10 C dxy 372 -2.209914 14 O s 343 2.165236 13 O s Vector 431 Occ=0.000000D+00 E= 4.615305D+00 MO Center= 4.4D-02, -1.2D-01, -5.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.903546 4 C s 252 -3.817811 10 C s 254 3.084299 10 C py 282 2.800412 11 C px 238 2.733412 9 C dxy 283 2.542512 11 C py 126 2.474588 5 C s 269 2.416425 10 C dyy 224 -2.317252 9 C px 98 2.300493 4 C px Vector 432 Occ=0.000000D+00 E= 4.650733D+00 MO Center= 2.5D-01, -6.2D-01, 1.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 5.098333 11 C px 254 4.913527 10 C py 223 -3.952281 9 C s 97 3.491622 4 C s 112 3.098378 4 C dxy 98 3.013701 4 C px 283 2.881645 11 C py 238 -2.689895 9 C dxy 99 -2.659726 4 C py 397 2.453657 15 O s Vector 433 Occ=0.000000D+00 E= 4.712844D+00 MO Center= -2.1D-01, -6.8D-02, -2.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.380077 5 C s 281 7.536447 11 C s 194 -5.489372 8 C s 296 -5.056981 11 C dxy 252 -4.885201 10 C s 97 -4.378556 4 C s 209 3.186842 8 C dxy 397 3.057624 15 O s 122 -3.030309 5 C s 269 3.019321 10 C dyy Vector 434 Occ=0.000000D+00 E= 4.815001D+00 MO Center= -1.0D+00, -6.0D-01, -1.0D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.859420 5 C s 194 -3.314487 8 C s 97 -3.268192 4 C s 223 2.548324 9 C s 122 -2.455768 5 C s 238 2.334488 9 C dxy 169 2.231265 7 C s 281 2.233594 11 C s 209 2.217666 8 C dxy 269 2.137637 10 C dyy Vector 435 Occ=0.000000D+00 E= 4.844241D+00 MO Center= 7.5D-01, -1.2D-01, 9.5D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.794099 5 C s 535 3.867806 22 H s 298 -2.907871 11 C dyy 266 2.864915 10 C dxx 248 2.602426 10 C s 281 -2.376238 11 C s 430 2.294912 16 N s 296 2.225752 11 C dxy 277 -2.188522 11 C s 426 -2.113902 16 N s Vector 436 Occ=0.000000D+00 E= 4.877936D+00 MO Center= -1.2D+00, 1.3D-01, -2.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.009027 16 N s 126 -2.169448 5 C s 39 -1.967320 2 N s 296 1.936791 11 C dxy 114 1.867662 4 C dyy 535 1.869320 22 H s 112 1.790120 4 C dxy 97 1.766041 4 C s 211 -1.748638 8 C dyy 190 -1.644398 8 C s Vector 437 Occ=0.000000D+00 E= 4.933654D+00 MO Center= 7.4D-01, -1.3D-01, 1.9D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.244607 12 N s 426 -3.402686 16 N s 39 -2.075715 2 N s 112 1.778312 4 C dxy 269 -1.783469 10 C dyy 97 1.655032 4 C s 196 1.649768 8 C py 296 1.635556 11 C dxy 194 1.626616 8 C s 281 -1.613552 11 C s Vector 438 Occ=0.000000D+00 E= 4.969829D+00 MO Center= 1.4D+00, -3.9D-02, 5.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.665286 4 C s 195 1.610291 8 C px 322 1.510567 12 N dyz 328 -1.470230 12 N dyz 223 -1.357604 9 C s 224 1.331340 9 C px 426 1.216793 16 N s 281 -1.151185 11 C s 310 1.145705 12 N s 253 -1.123396 10 C px Vector 439 Occ=0.000000D+00 E= 4.984975D+00 MO Center= 4.9D-01, -9.1D-01, 1.9D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.466465 5 C s 281 -1.793058 11 C s 254 -1.083930 10 C py 320 1.046850 12 N dxz 194 -0.980443 8 C s 49 -0.896888 2 N dxz 98 0.889835 4 C px 196 0.884822 8 C py 326 -0.878552 12 N dxz 55 0.871523 2 N dxz Vector 440 Occ=0.000000D+00 E= 4.997856D+00 MO Center= 1.0D+00, -9.7D-01, 3.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 2.064321 7 C s 281 -1.759340 11 C s 130 -1.263387 5 C s 223 1.216707 9 C s 320 1.155155 12 N dxz 326 -1.087397 12 N dxz 254 -1.058888 10 C py 224 0.971911 9 C px 43 0.872040 2 N s 133 0.800771 5 C pz Vector 441 Occ=0.000000D+00 E= 5.013805D+00 MO Center= -4.1D-01, 1.1D+00, 9.4D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.520183 5 C s 310 1.357959 12 N s 281 -1.291477 11 C s 39 1.150836 2 N s 196 1.117113 8 C py 436 -1.117201 16 N dxz 442 1.053844 16 N dxz 426 -1.044301 16 N s 98 1.038228 4 C px 194 1.031440 8 C s Vector 442 Occ=0.000000D+00 E= 5.016863D+00 MO Center= -8.7D-01, -2.0D+00, -3.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.602130 2 N dyz 57 -1.470425 2 N dyz 97 -1.342949 4 C s 223 -1.069639 9 C s 126 1.009389 5 C s 113 -0.957803 4 C dxz 525 -0.855330 21 H s 54 0.779207 2 N dxy 131 0.718331 5 C px 100 0.708690 4 C pz Vector 443 Occ=0.000000D+00 E= 5.037750D+00 MO Center= -1.3D+00, 1.7D+00, -1.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 438 1.483139 16 N dyz 444 -1.369633 16 N dyz 194 1.258390 8 C s 128 1.123050 5 C py 132 -0.775486 5 C py 210 0.777544 8 C dxz 441 0.763057 16 N dxy 43 -0.748778 2 N s 126 -0.712068 5 C s 208 -0.711182 8 C dxx Vector 444 Occ=0.000000D+00 E= 5.127269D+00 MO Center= 4.1D-01, -8.4D-01, 1.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.713884 4 C dxy 296 2.550991 11 C dxy 281 -2.464741 11 C s 39 2.240022 2 N s 126 -2.187032 5 C s 430 2.186745 16 N s 343 1.701726 13 O s 535 1.537827 22 H s 122 1.436576 5 C s 287 1.393238 11 C py Vector 445 Occ=0.000000D+00 E= 5.135065D+00 MO Center= -6.1D-01, 1.5D+00, 3.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.813353 5 C s 281 1.735300 11 C s 296 -1.594406 11 C dxy 112 -1.563284 4 C dxy 39 -1.378755 2 N s 454 -1.189970 17 O pz 14 1.079530 1 O s 287 -0.998805 11 C py 450 0.947766 17 O pz 535 -0.913388 22 H s Vector 446 Occ=0.000000D+00 E= 5.142046D+00 MO Center= 1.2D+00, -9.8D-01, 6.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.407076 5 C s 133 1.018168 5 C pz 194 0.895377 8 C s 367 -0.848128 14 O pz 372 0.812568 14 O s 426 -0.771854 16 N s 228 -0.740909 9 C px 9 0.733707 1 O pz 316 0.728978 12 N py 363 0.695485 14 O pz Vector 447 Occ=0.000000D+00 E= 5.148478D+00 MO Center= 1.1D+00, -8.9D-01, 4.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 1.263360 17 O s 126 1.192017 5 C s 426 -1.139224 16 N s 257 1.074957 10 C px 267 -1.053918 10 C dxy 39 1.047411 2 N s 97 -1.008159 4 C s 250 0.996400 10 C py 430 -0.952485 16 N s 338 0.890371 13 O pz Vector 448 Occ=0.000000D+00 E= 5.155259D+00 MO Center= 2.0D+00, -8.8D-01, 7.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.582733 9 C s 426 -1.234538 16 N s 39 1.226993 2 N s 43 1.118657 2 N s 367 1.080201 14 O pz 250 1.017626 10 C py 267 -0.998634 10 C dxy 194 0.964700 8 C s 238 0.964372 9 C dxy 459 0.875200 17 O s Vector 449 Occ=0.000000D+00 E= 5.160541D+00 MO Center= -9.1D-01, -4.7D-01, -4.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 -1.292309 2 N px 14 1.262746 1 O s 72 -1.085166 3 O s 128 -1.023863 5 C py 43 -0.979827 2 N s 103 -0.979846 4 C py 314 -0.969607 12 N s 67 -0.918192 3 O pz 431 0.920805 16 N px 39 -0.882644 2 N s Vector 450 Occ=0.000000D+00 E= 5.164906D+00 MO Center= 2.6D-01, 2.8D-01, 1.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.670413 2 N s 296 2.433968 11 C dxy 112 2.158717 4 C dxy 128 -1.706532 5 C py 97 -1.604551 4 C s 314 1.603213 12 N s 250 1.361357 10 C py 169 1.343331 7 C s 98 1.325302 4 C px 343 -1.305953 13 O s Vector 451 Occ=0.000000D+00 E= 5.174905D+00 MO Center= -2.0D+00, 2.5D-01, -7.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.988232 7 C s 223 0.940471 9 C s 147 0.915824 6 H s 483 0.919706 18 O pz 316 -0.788100 12 N py 343 0.756738 13 O s 127 0.735809 5 C px 479 -0.730889 18 O pz 67 0.667977 3 O pz 123 0.668095 5 C px Vector 452 Occ=0.000000D+00 E= 5.179384D+00 MO Center= 7.6D-01, 7.6D-01, 4.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -2.925826 16 N s 223 2.769566 9 C s 126 2.373995 5 C s 238 2.374961 9 C dxy 252 -2.200497 10 C s 195 -2.013504 8 C px 169 -1.837616 7 C s 267 -1.746067 10 C dxy 250 1.725559 10 C py 224 -1.650779 9 C px Vector 453 Occ=0.000000D+00 E= 5.188887D+00 MO Center= -7.7D-01, -1.4D-01, -3.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 1.972857 11 C dxy 238 -1.839423 9 C dxy 169 1.805049 7 C s 130 -1.692493 5 C s 223 -1.617999 9 C s 209 -1.488557 8 C dxy 343 -1.491823 13 O s 165 -1.410190 7 C s 269 -1.413212 10 C dyy 316 1.382103 12 N py Vector 454 Occ=0.000000D+00 E= 5.204066D+00 MO Center= -6.8D-01, -8.1D-01, -3.8D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.899194 5 C s 72 2.883640 3 O s 43 -2.356865 2 N s 44 2.328591 2 N px 122 -1.617287 5 C s 102 -1.434498 4 C px 343 1.404580 13 O s 431 1.410995 16 N px 228 1.356718 9 C px 194 -1.349193 8 C s Vector 455 Occ=0.000000D+00 E= 5.215742D+00 MO Center= -7.6D-01, 9.3D-01, -6.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.740688 16 N s 169 3.158043 7 C s 126 -2.597141 5 C s 488 -2.550121 18 O s 199 2.463890 8 C px 130 -2.147177 5 C s 343 2.114679 13 O s 287 -1.937994 11 C py 316 -1.908392 12 N py 257 1.878730 10 C px Vector 456 Occ=0.000000D+00 E= 5.227963D+00 MO Center= -4.5D-01, -9.7D-01, -1.1D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.469733 2 N s 169 3.270620 7 C s 102 2.221121 4 C px 130 -1.912438 5 C s 39 -1.807148 2 N s 343 1.692000 13 O s 133 1.600275 5 C pz 535 1.604566 22 H s 316 -1.549857 12 N py 72 -1.518633 3 O s Vector 457 Occ=0.000000D+00 E= 5.233116D+00 MO Center= 1.2D-02, -5.2D-01, -2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.559859 3 O s 44 3.291806 2 N px 132 -3.125256 5 C py 14 -3.096349 1 O s 343 -2.935647 13 O s 286 2.548999 11 C px 488 -2.533334 18 O s 316 2.465730 12 N py 45 -2.099048 2 N py 102 -1.958030 4 C px Vector 458 Occ=0.000000D+00 E= 5.258937D+00 MO Center= 1.3D+00, -4.2D-01, 6.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -4.045181 14 O s 430 -3.870065 16 N s 14 3.688614 1 O s 316 -3.353839 12 N py 314 3.257073 12 N s 43 -2.964336 2 N s 459 2.905385 17 O s 286 -2.732081 11 C px 44 -2.427575 2 N px 200 2.233122 8 C py Vector 459 Occ=0.000000D+00 E= 5.271972D+00 MO Center= 3.0D-01, 1.0D+00, 1.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.378309 8 C s 430 -2.967307 16 N s 314 -2.917866 12 N s 459 2.783533 17 O s 126 -2.482397 5 C s 372 2.311624 14 O s 224 2.250132 9 C px 43 2.093167 2 N s 195 1.713435 8 C px 14 -1.604701 1 O s Vector 460 Occ=0.000000D+00 E= 5.280696D+00 MO Center= -1.7D+00, 1.5D+00, -6.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 4.589637 18 O s 430 -3.542000 16 N s 431 3.531663 16 N px 132 2.454356 5 C py 459 -2.142685 17 O s 199 -1.911178 8 C px 43 1.887745 2 N s 228 1.861812 9 C px 72 -1.801958 3 O s 433 1.622667 16 N pz Vector 461 Occ=0.000000D+00 E= 5.293631D+00 MO Center= -1.3D+00, -1.3D+00, -8.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.375757 2 N s 72 -3.772080 3 O s 126 3.388224 5 C s 44 -2.454666 2 N px 223 -2.394830 9 C s 102 2.242450 4 C px 296 1.865011 11 C dxy 114 1.725331 4 C dyy 535 1.692753 22 H s 426 1.644292 16 N s Vector 462 Occ=0.000000D+00 E= 5.375873D+00 MO Center= 4.1D-01, -6.8D-01, 1.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.112809 5 C s 310 -5.918429 12 N s 39 -5.473866 2 N s 281 4.062183 11 C s 426 -3.643110 16 N s 223 3.552853 9 C s 122 -3.177884 5 C s 269 2.843577 10 C dyy 277 -2.649402 11 C s 248 2.270338 10 C s Vector 463 Occ=0.000000D+00 E= 5.517426D+00 MO Center= -7.6D-01, -4.3D-01, -1.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.623042 2 N s 426 -8.259518 16 N s 223 5.686030 9 C s 225 -3.883728 9 C py 196 3.863800 8 C py 310 -3.675620 12 N s 99 3.628925 4 C py 254 -2.791089 10 C py 43 -2.401803 2 N s 281 -2.359497 11 C s Vector 464 Occ=0.000000D+00 E= 5.534513D+00 MO Center= 5.5D-01, 5.2D-01, 3.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 8.784876 12 N s 426 -7.948089 16 N s 253 -4.485082 10 C px 281 -3.740541 11 C s 194 3.660042 8 C s 39 -3.496051 2 N s 224 2.598302 9 C px 97 2.438291 4 C s 248 -2.418950 10 C s 196 2.393223 8 C py Vector 465 Occ=0.000000D+00 E= 5.586622D+00 MO Center= 4.4D-01, -3.5D-01, 2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.083222 7 C s 252 2.581345 10 C s 253 -2.444482 10 C px 126 -2.340425 5 C s 281 -2.121549 11 C s 97 2.038306 4 C s 54 1.932666 2 N dxy 225 1.920789 9 C py 196 -1.895370 8 C py 194 1.875874 8 C s Vector 466 Occ=0.000000D+00 E= 5.596660D+00 MO Center= 3.8D-01, -5.1D-02, 2.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 2.456150 12 N dxy 267 2.442743 10 C dxy 223 -2.066880 9 C s 112 -1.710629 4 C dxy 310 1.636777 12 N s 253 -1.479664 10 C px 128 1.454784 5 C py 54 -1.221886 2 N dxy 252 1.212539 10 C s 440 1.111015 16 N dxx Vector 467 Occ=0.000000D+00 E= 5.651733D+00 MO Center= -1.4D+00, 9.3D-01, -1.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 2.822290 16 N dxy 430 -2.525144 16 N s 196 2.452403 8 C py 281 -2.380119 11 C s 428 2.338195 16 N py 195 -2.278574 8 C px 54 1.997200 2 N dxy 209 -1.982345 8 C dxy 223 1.870570 9 C s 99 1.771128 4 C py Vector 468 Occ=0.000000D+00 E= 5.665839D+00 MO Center= 9.2D-01, -1.3D+00, 3.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.616877 10 C px 223 2.519301 9 C s 112 -2.036784 4 C dxy 311 2.043891 12 N px 252 -1.816013 10 C s 41 1.621992 2 N py 54 1.609310 2 N dxy 99 1.589806 4 C py 249 1.440660 10 C px 324 -1.430395 12 N dxx Vector 469 Occ=0.000000D+00 E= 5.779483D+00 MO Center= -1.4D-01, 1.3D+00, 2.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.486064 5 C s 267 3.718536 10 C dxy 209 3.193588 8 C dxy 325 2.893825 12 N dxy 225 -2.878407 9 C py 97 -2.802375 4 C s 238 2.770948 9 C dxy 122 -2.527347 5 C s 196 2.329772 8 C py 212 2.226601 8 C dyz Vector 470 Occ=0.000000D+00 E= 5.799730D+00 MO Center= 8.7D-02, -1.5D+00, 4.9D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.649258 5 C s 112 -4.443411 4 C dxy 267 -3.748117 10 C dxy 296 -3.701800 11 C dxy 325 -2.900419 12 N dxy 194 -2.701209 8 C s 122 -2.488955 5 C s 277 2.354606 11 C s 115 -2.087643 4 C dyz 281 -2.092226 11 C s Vector 471 Occ=0.000000D+00 E= 5.989007D+00 MO Center= 8.4D-01, 2.2D+00, 7.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 4.180527 9 C py 252 4.138195 10 C s 196 -3.527017 8 C py 426 2.586490 16 N s 223 -2.417247 9 C s 126 -2.310092 5 C s 401 -2.320329 15 O s 253 -2.122098 10 C px 546 2.099569 23 H s 254 1.975965 10 C py Vector 472 Occ=0.000000D+00 E= 6.239004D+00 MO Center= -1.5D-01, 2.2D+00, 4.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.423709 8 C s 223 -1.920462 9 C s 252 1.873307 10 C s 224 1.848934 9 C px 238 -1.816438 9 C dxy 426 1.653744 16 N s 195 1.516484 8 C px 196 -1.407458 8 C py 221 -1.383650 9 C py 395 -1.371779 15 O py Vector 473 Occ=0.000000D+00 E= 6.339268D+00 MO Center= -3.3D-01, 1.9D+00, 3.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 2.817008 8 C dxy 238 2.303301 9 C dxy 252 -2.220050 10 C s 430 -1.901561 16 N s 281 1.595884 11 C s 441 -1.582283 16 N dxy 210 1.534136 8 C dxz 223 1.516432 9 C s 424 -1.415472 16 N py 237 -1.368405 9 C dxx Vector 474 Occ=0.000000D+00 E= 6.375671D+00 MO Center= -1.5D-01, -1.6D+00, -1.4D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 2.226189 9 C dxy 269 2.202374 10 C dyy 112 -2.103365 4 C dxy 223 2.052520 9 C s 194 -2.015728 8 C s 39 2.005226 2 N s 126 1.927112 5 C s 277 -1.738741 11 C s 122 -1.655300 5 C s 209 1.575849 8 C dxy Vector 475 Occ=0.000000D+00 E= 6.396105D+00 MO Center= 1.8D+00, -9.7D-01, 6.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 269 2.233561 10 C dyy 327 -1.951615 12 N dyy 126 1.930513 5 C s 97 -1.522208 4 C s 310 1.409323 12 N s 307 -1.379975 12 N px 314 -1.384222 12 N s 43 1.331859 2 N s 238 1.248682 9 C dxy 366 1.249922 14 O py Vector 476 Occ=0.000000D+00 E= 6.479451D+00 MO Center= -1.8D+00, 1.9D+00, -1.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.855984 16 N px 481 1.743516 18 O px 488 1.431399 18 O s 440 -1.373313 16 N dxx 498 1.335874 18 O dxx 459 -1.150132 17 O s 223 1.019405 9 C s 196 -0.960082 8 C py 500 0.963903 18 O dxz 477 -0.926656 18 O px Vector 477 Occ=0.000000D+00 E= 6.508626D+00 MO Center= -5.8D-02, -1.6D+00, 1.5D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.496170 2 N px 98 -1.419791 4 C px 308 1.237979 12 N py 325 1.169210 12 N dxy 126 -1.139566 5 C s 14 -1.101797 1 O s 40 1.086924 2 N px 254 -1.081275 10 C py 282 -1.052286 11 C px 8 -1.028509 1 O py Vector 478 Occ=0.000000D+00 E= 6.523474D+00 MO Center= 1.7D+00, -1.0D+00, 5.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 1.971851 12 N py 325 1.927063 12 N dxy 254 -1.768856 10 C py 281 -1.749021 11 C s 126 1.406260 5 C s 312 1.243267 12 N py 337 1.217256 13 O py 267 1.147277 10 C dxy 343 -1.142720 13 O s 98 1.129965 4 C px Vector 479 Occ=0.000000D+00 E= 6.858556D+00 MO Center= -7.1D-01, -3.5D+00, -1.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.179278 1 O dxz 22 0.830488 1 O dyz 223 0.627926 9 C s 26 -0.575346 1 O dxz 18 -0.553214 1 O dxx 80 -0.514087 3 O dyz 126 0.500743 5 C s 23 0.494696 1 O dzz 169 -0.449656 7 C s 97 -0.429430 4 C s Vector 480 Occ=0.000000D+00 E= 6.864341D+00 MO Center= 3.2D+00, -7.9D-01, 1.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 1.162586 14 O dxz 380 0.933924 14 O dyz 310 0.775282 12 N s 351 0.702602 13 O dyz 314 0.629684 12 N s 384 -0.575442 14 O dxz 97 0.493963 4 C s 349 -0.467003 13 O dxz 386 -0.451975 14 O dyz 376 -0.446708 14 O dxx Vector 481 Occ=0.000000D+00 E= 6.873455D+00 MO Center= -5.9D-01, 2.9D+00, 4.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.188865 17 O dxz 169 -0.697042 7 C s 407 0.688694 15 O dxz 126 0.625430 5 C s 471 -0.593963 17 O dxz 467 -0.582834 17 O dyz 409 -0.512383 15 O dyz 281 0.488170 11 C s 463 -0.448680 17 O dxx 133 -0.391633 5 C pz Vector 482 Occ=0.000000D+00 E= 6.893514D+00 MO Center= -6.5D-01, -1.3D+00, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.235910 3 O dyz 194 -0.799543 8 C s 349 -0.692520 13 O dxz 128 0.663138 5 C py 86 -0.636823 3 O dyz 546 0.516350 23 H s 22 0.507195 1 O dyz 254 -0.488014 10 C py 77 -0.480767 3 O dxy 223 0.449193 9 C s Vector 483 Occ=0.000000D+00 E= 6.896792D+00 MO Center= 1.8D+00, -4.1D-01, 5.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.778421 11 C s 349 1.145391 13 O dxz 80 0.858438 3 O dyz 169 0.811248 7 C s 546 -0.784422 23 H s 253 0.664198 10 C px 351 -0.650742 13 O dyz 252 -0.632518 10 C s 378 0.628768 14 O dxz 401 0.616125 15 O s Vector 484 Occ=0.000000D+00 E= 6.902358D+00 MO Center= -2.2D+00, 1.6D+00, -3.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.318005 7 C s 496 -1.221065 18 O dyz 223 1.083078 9 C s 252 -0.944720 10 C s 97 -0.773023 4 C s 130 -0.760928 5 C s 148 0.704562 6 H s 131 0.683850 5 C px 502 0.630309 18 O dyz 281 0.622472 11 C s Vector 485 Occ=0.000000D+00 E= 6.963695D+00 MO Center= 2.0D+00, -6.5D-01, 6.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -2.138975 12 N s 126 2.088332 5 C s 43 -1.583286 2 N s 252 1.463384 10 C s 257 0.980957 10 C px 535 0.907017 22 H s 169 -0.859667 7 C s 296 0.835814 11 C dxy 165 -0.778690 7 C s 194 0.703050 8 C s Vector 486 Occ=0.000000D+00 E= 6.971566D+00 MO Center= 6.1D-01, -2.4D+00, 2.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.258954 11 C s 43 2.242641 2 N s 253 1.649806 10 C px 194 -1.227812 8 C s 314 -1.183665 12 N s 97 -1.171925 4 C s 252 -1.086550 10 C s 310 -1.020091 12 N s 254 1.012577 10 C py 283 0.904508 11 C py Vector 487 Occ=0.000000D+00 E= 7.000525D+00 MO Center= 2.3D+00, -7.3D-01, 8.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.797275 11 C s 223 -2.324734 9 C s 97 -1.535883 4 C s 128 1.539943 5 C py 254 1.500382 10 C py 312 -1.496841 12 N py 43 1.274623 2 N s 98 -1.232860 4 C px 339 1.056485 13 O s 195 1.032194 8 C px Vector 488 Occ=0.000000D+00 E= 7.024403D+00 MO Center= -2.0D+00, 1.8D+00, -2.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -2.400399 9 C s 165 2.339094 7 C s 430 2.202811 16 N s 169 1.775793 7 C s 195 1.725079 8 C px 98 1.464378 4 C px 99 -1.340956 4 C py 129 1.316518 5 C pz 199 1.181719 8 C px 426 1.126927 16 N s Vector 489 Occ=0.000000D+00 E= 7.037225D+00 MO Center= -1.1D+00, -1.4D+00, -3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.960836 11 C s 98 -2.004671 4 C px 254 1.755574 10 C py 165 -1.732010 7 C s 196 -1.679404 8 C py 169 -1.527691 7 C s 194 1.403349 8 C s 129 -1.306174 5 C pz 41 -1.119248 2 N py 128 -1.074815 5 C py Vector 490 Occ=0.000000D+00 E= 7.042436D+00 MO Center= -1.7D+00, 1.7D+00, -1.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 2.408349 5 C py 223 2.039946 9 C s 169 -1.521908 7 C s 194 -1.519882 8 C s 99 1.500302 4 C py 196 1.461844 8 C py 225 -1.404441 9 C py 430 -1.383159 16 N s 254 -1.298598 10 C py 496 1.052963 18 O dyz Vector 491 Occ=0.000000D+00 E= 7.052379D+00 MO Center= -1.1D+00, -2.7D+00, -3.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.627532 5 C py 196 1.196151 8 C py 281 -1.181023 11 C s 254 -0.971791 10 C py 22 -0.966251 1 O dyz 194 -0.902018 8 C s 97 0.882501 4 C s 225 -0.770094 9 C py 169 0.720965 7 C s 81 0.666599 3 O dzz Vector 492 Occ=0.000000D+00 E= 7.055743D+00 MO Center= 2.7D+00, -6.5D-01, 9.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 380 1.011582 14 O dyz 349 0.815716 13 O dxz 351 0.791903 13 O dyz 386 -0.731948 14 O dyz 328 -0.710055 12 N dyz 378 -0.710251 14 O dxz 357 -0.575612 13 O dyz 355 -0.566595 13 O dxz 281 0.548850 11 C s 252 0.513457 10 C s Vector 493 Occ=0.000000D+00 E= 7.074697D+00 MO Center= -1.3D+00, 2.4D+00, 1.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 -0.913142 18 O dxz 467 0.904934 17 O dyz 169 0.703813 7 C s 409 -0.609103 15 O dyz 500 0.599505 18 O dxz 473 -0.595336 17 O dyz 165 0.534203 7 C s 197 0.507343 8 C pz 429 -0.502343 16 N pz 497 -0.457048 18 O dzz Vector 494 Occ=0.000000D+00 E= 7.086392D+00 MO Center= -8.8D-01, -2.5D+00, -2.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.991550 7 C s 78 0.963127 3 O dxz 22 0.828263 1 O dyz 223 -0.771313 9 C s 281 0.758828 11 C s 84 -0.646490 3 O dxz 20 -0.639734 1 O dxz 165 -0.628089 7 C s 133 -0.594357 5 C pz 28 -0.554920 1 O dyz Vector 495 Occ=0.000000D+00 E= 7.100195D+00 MO Center= 1.1D+00, 1.8D+00, 8.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.300785 11 C s 254 1.259295 10 C py 409 -1.110409 15 O dyz 126 -0.928917 5 C s 169 -0.931309 7 C s 223 -0.922657 9 C s 415 0.795527 15 O dyz 43 -0.782948 2 N s 283 0.771748 11 C py 97 -0.732606 4 C s Vector 496 Occ=0.000000D+00 E= 7.100448D+00 MO Center= 2.4D+00, -1.1D-01, 8.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 1.939201 10 C py 223 -1.555387 9 C s 281 1.433851 11 C s 351 1.118183 13 O dyz 380 -1.066238 14 O dyz 225 0.867482 9 C py 224 -0.859566 9 C px 357 -0.762225 13 O dyz 386 0.735618 14 O dyz 126 0.649697 5 C s Vector 497 Occ=0.000000D+00 E= 7.111382D+00 MO Center= -2.4D-01, 2.4D+00, 4.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 1.006089 15 O dxz 465 -0.742885 17 O dxz 413 -0.692476 15 O dxz 409 -0.672367 15 O dyz 494 0.660574 18 O dxz 223 0.538399 9 C s 500 -0.507729 18 O dxz 471 0.472189 17 O dxz 415 0.456383 15 O dyz 442 -0.420120 16 N dxz Vector 498 Occ=0.000000D+00 E= 7.178712D+00 MO Center= 1.3D+00, -1.3D+00, 4.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.047712 5 C py 312 0.849402 12 N py 77 -0.793464 3 O dxy 254 -0.785194 10 C py 195 0.666509 8 C px 224 0.641734 9 C px 165 0.627901 7 C s 252 0.605485 10 C s 350 -0.582326 13 O dyy 98 -0.576809 4 C px Vector 499 Occ=0.000000D+00 E= 7.188663D+00 MO Center= 4.9D-01, -1.8D+00, 1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.843020 11 C s 97 -1.599057 4 C s 283 1.162162 11 C py 126 1.133261 5 C s 252 -1.019633 10 C s 99 -0.998083 4 C py 196 -1.001162 8 C py 77 0.987812 3 O dxy 296 -0.932389 11 C dxy 128 -0.903193 5 C py Vector 500 Occ=0.000000D+00 E= 7.204328D+00 MO Center= -1.6D+00, 2.5D+00, 6.7D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.761919 8 C s 493 1.295901 18 O dxy 128 -1.172244 5 C py 464 -1.097355 17 O dxy 281 -0.987596 11 C s 499 -0.963014 18 O dxy 470 0.847153 17 O dxy 224 0.827358 9 C px 455 -0.784181 17 O s 98 0.715227 4 C px Vector 501 Occ=0.000000D+00 E= 7.267339D+00 MO Center= -8.3D-01, 2.7D+00, 3.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.321728 16 N s 455 -2.011366 17 O s 238 1.158004 9 C dxy 195 1.149416 8 C px 223 -0.933996 9 C s 126 0.907372 5 C s 43 0.839067 2 N s 314 0.820463 12 N s 209 0.806244 8 C dxy 474 0.806370 17 O dzz Vector 502 Occ=0.000000D+00 E= 7.315695D+00 MO Center= 7.5D-01, -7.6D-01, 3.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.349449 2 N s 310 1.886482 12 N s 169 1.611921 7 C s 43 1.588822 2 N s 99 1.515255 4 C py 311 -1.515388 12 N px 41 1.495980 2 N py 281 -1.400995 11 C s 430 1.397574 16 N s 253 -1.272706 10 C px Vector 503 Occ=0.000000D+00 E= 7.351390D+00 MO Center= 2.3D-01, -1.6D+00, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.476726 2 N s 310 -3.400505 12 N s 223 2.953022 9 C s 97 -2.899894 4 C s 99 2.860409 4 C py 253 2.329783 10 C px 41 1.987435 2 N py 43 1.938182 2 N s 252 1.771023 10 C s 282 -1.757570 11 C px Vector 504 Occ=0.000000D+00 E= 7.356824D+00 MO Center= -2.2D-01, 2.0D+00, 3.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 3.496205 12 N s 430 -3.506763 16 N s 426 -3.448503 16 N s 194 3.060435 8 C s 281 -2.649992 11 C s 253 -2.606575 10 C px 397 -2.248069 15 O s 428 2.122875 16 N py 195 -1.739931 8 C px 196 1.722542 8 C py Vector 505 Occ=0.000000D+00 E= 7.485917D+00 MO Center= 5.3D-01, 1.9D+00, 6.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.054841 15 O s 426 -4.746982 16 N s 225 -4.656924 9 C py 252 -4.452005 10 C s 196 3.574482 8 C py 398 -2.469824 15 O px 219 -2.411491 9 C s 223 2.316688 9 C s 240 -2.291800 9 C dyy 126 2.251068 5 C s Vector 506 Occ=0.000000D+00 E= 7.513406D+00 MO Center= 5.2D-01, 1.5D+00, 5.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 4.979782 15 O s 223 3.957567 9 C s 225 -3.908974 9 C py 126 3.638858 5 C s 281 3.321278 11 C s 253 3.162041 10 C px 194 -2.953498 8 C s 252 -2.863636 10 C s 196 2.785814 8 C py 219 -2.156861 9 C s Vector 507 Occ=0.000000D+00 E= 7.521610D+00 MO Center= -7.9D-01, -2.0D+00, -2.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.332743 2 N s 68 3.060369 3 O s 10 2.257617 1 O s 281 -2.255500 11 C s 368 2.006976 14 O s 484 -1.564117 18 O s 312 1.528903 12 N py 69 1.495538 3 O px 41 1.461463 2 N py 35 -1.365469 2 N s Vector 508 Occ=0.000000D+00 E= 7.528757D+00 MO Center= 1.4D+00, -4.4D-01, 5.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 3.359004 14 O s 314 2.298886 12 N s 484 -1.839567 18 O s 10 -1.699039 1 O s 430 -1.694077 16 N s 370 1.599945 14 O py 311 -1.554700 12 N px 43 -1.489493 2 N s 253 -1.483126 10 C px 281 -1.378492 11 C s Vector 509 Occ=0.000000D+00 E= 7.548029D+00 MO Center= 1.1D+00, 4.1D-01, 6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 3.639747 13 O s 312 -3.311619 12 N py 254 3.251429 10 C py 455 -3.017787 17 O s 10 2.769789 1 O s 368 -2.719932 14 O s 225 2.085362 9 C py 196 -1.931772 8 C py 223 -1.728365 9 C s 98 1.556521 4 C px Vector 510 Occ=0.000000D+00 E= 7.572917D+00 MO Center= 1.3D-01, -7.9D-01, 1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.175254 9 C s 281 -4.775545 11 C s 68 -3.808235 3 O s 312 3.392618 12 N py 339 -3.319465 13 O s 10 3.302338 1 O s 98 3.279100 4 C px 40 -3.015879 2 N px 254 -2.824400 10 C py 368 2.795290 14 O s Vector 511 Occ=0.000000D+00 E= 7.582755D+00 MO Center= -1.4D+00, 4.8D-01, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.308002 5 C s 223 -4.739801 9 C s 484 -4.231664 18 O s 455 4.171741 17 O s 195 3.852331 8 C px 98 3.710784 4 C px 427 -3.687962 16 N px 281 -3.569512 11 C s 10 3.513450 1 O s 68 -3.124012 3 O s Vector 512 Occ=0.000000D+00 E= 7.666483D+00 MO Center= -2.4D-02, 2.6D+00, 5.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -2.900654 16 N s 484 -2.839102 18 O s 194 2.794651 8 C s 427 -2.292413 16 N px 126 2.114327 5 C s 196 1.848022 8 C py 238 1.855537 9 C dxy 223 -1.778249 9 C s 455 1.706249 17 O s 209 1.546625 8 C dxy Vector 513 Occ=0.000000D+00 E= 7.693749D+00 MO Center= 9.9D-01, 2.3D+00, 8.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.244085 9 C px 195 2.692107 8 C px 399 2.410840 15 O py 412 -2.371652 15 O dxy 401 -2.348953 15 O s 545 -2.242988 23 H s 194 1.955722 8 C s 551 -1.809190 23 H px 406 1.784458 15 O dxy 254 -1.750485 10 C py Vector 514 Occ=0.000000D+00 E= 8.770066D+00 MO Center= 6.9D-01, -4.7D-01, 2.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.430295 11 C s 252 3.623436 10 C s 248 3.458586 10 C s 97 3.428995 4 C s 219 2.944502 9 C s 314 -2.708187 12 N s 281 2.366368 11 C s 93 2.287845 4 C s 223 2.237498 9 C s 169 2.111576 7 C s Vector 515 Occ=0.000000D+00 E= 8.810151D+00 MO Center= 1.7D-01, 2.8D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.206262 9 C s 194 4.049124 8 C s 223 3.408441 9 C s 97 -3.082828 4 C s 190 2.933102 8 C s 277 -2.763983 11 C s 93 -2.601716 4 C s 430 -2.324260 16 N s 43 2.257347 2 N s 236 -2.097342 9 C dzz Vector 516 Occ=0.000000D+00 E= 8.939481D+00 MO Center= -1.9D-01, 1.1D-02, -5.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.529930 10 C s 165 5.196858 7 C s 194 -3.719889 8 C s 97 -3.160594 4 C s 248 3.171584 10 C s 190 -3.133200 8 C s 169 2.886002 7 C s 161 2.790940 7 C s 126 -2.767687 5 C s 430 2.690538 16 N s Vector 517 Occ=0.000000D+00 E= 8.972455D+00 MO Center= -7.2D-01, -7.5D-02, -1.3D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.886080 7 C s 126 -5.743820 5 C s 169 5.610426 7 C s 161 3.950764 7 C s 252 -3.655497 10 C s 130 -2.479040 5 C s 97 2.341874 4 C s 173 -2.331767 7 C dxx 176 -2.329336 7 C dyy 179 -2.330647 7 C dxx Vector 518 Occ=0.000000D+00 E= 9.012249D+00 MO Center= -1.2D+00, -6.9D-02, -1.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.678361 5 C s 122 4.237531 5 C s 169 4.196738 7 C s 161 3.419766 7 C s 140 -3.003900 5 C dxx 143 -2.951503 5 C dyy 145 -2.863653 5 C dzz 139 -2.755654 5 C dzz 134 -2.710363 5 C dxx 137 -2.699800 5 C dyy Vector 519 Occ=0.000000D+00 E= 9.038180D+00 MO Center= -4.1D-02, 2.1D-01, 7.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.440983 8 C s 223 -7.036978 9 C s 97 -4.503423 4 C s 281 3.586485 11 C s 190 2.940930 8 C s 252 2.669262 10 C s 93 -2.632789 4 C s 219 -2.629009 9 C s 126 -2.317385 5 C s 277 2.173265 11 C s Vector 520 Occ=0.000000D+00 E= 9.137577D+00 MO Center= 3.5D-01, -5.9D-01, 1.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.941847 11 C s 97 7.366917 4 C s 252 6.905685 10 C s 223 -5.409364 9 C s 126 -4.998450 5 C s 194 4.571085 8 C s 277 -3.095249 11 C s 93 2.430701 4 C s 248 2.258259 10 C s 300 1.859288 11 C dzz Vector 521 Occ=0.000000D+00 E= 1.283875D+01 MO Center= 6.8D-01, -1.2D+00, 2.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.270979 2 N s 310 -5.270476 12 N s 35 4.688953 2 N s 306 -4.635680 12 N s 52 -2.251590 2 N dzz 47 -2.239736 2 N dxx 50 -2.249383 2 N dyy 318 2.230379 12 N dxx 323 2.232855 12 N dzz 321 2.209629 12 N dyy Vector 522 Occ=0.000000D+00 E= 1.285182D+01 MO Center= 7.4D-01, -5.5D-01, 3.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.493134 12 N s 306 4.731050 12 N s 39 4.442978 2 N s 35 3.843230 2 N s 426 -3.206853 16 N s 422 -2.761936 16 N s 318 -2.290484 12 N dxx 323 -2.293482 12 N dzz 321 -2.272725 12 N dyy 327 -1.946192 12 N dyy Vector 523 Occ=0.000000D+00 E= 1.287978D+01 MO Center= -1.3D+00, 1.2D+00, -9.0D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.427585 16 N s 422 5.812266 16 N s 39 3.728581 2 N s 434 -2.858291 16 N dxx 437 -2.866222 16 N dyy 439 -2.869901 16 N dzz 35 2.832689 2 N s 440 -2.492842 16 N dxx 445 -2.503177 16 N dzz 443 -2.460615 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.792801D+01 MO Center= 8.6D-01, -8.3D-01, 3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -5.036489 12 N s 43 4.915803 2 N s 364 -3.465990 14 O s 64 3.375273 3 O s 339 -3.368261 13 O s 335 -3.347388 13 O s 6 3.298534 1 O s 10 3.268555 1 O s 368 -3.276432 14 O s 343 3.254064 13 O s Vector 525 Occ=0.000000D+00 E= 1.795288D+01 MO Center= -6.4D-01, 2.2D+00, 3.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.257326 16 N s 451 4.987413 17 O s 455 4.918644 17 O s 459 -4.293572 17 O s 480 3.971949 18 O s 484 3.818013 18 O s 314 -3.628283 12 N s 488 -3.545140 18 O s 223 -2.653478 9 C s 397 -2.603750 15 O s Vector 526 Occ=0.000000D+00 E= 1.796458D+01 MO Center= 5.5D-01, -1.8D+00, 1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.032180 2 N s 314 5.670002 12 N s 64 4.061339 3 O s 68 4.003601 3 O s 6 3.948403 1 O s 10 3.943227 1 O s 14 -3.836622 1 O s 335 3.569474 13 O s 339 3.556431 13 O s 72 -3.450168 3 O s Vector 527 Occ=0.000000D+00 E= 1.802997D+01 MO Center= 1.2D-01, 2.0D+00, 5.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.494501 15 O s 393 5.730445 15 O s 430 5.309873 16 N s 488 -4.608570 18 O s 484 4.315815 18 O s 480 4.025728 18 O s 223 3.723502 9 C s 314 2.988475 12 N s 252 -2.676569 10 C s 405 -2.605639 15 O dxx Vector 528 Occ=0.000000D+00 E= 1.814370D+01 MO Center= 1.1D+00, -1.5D+00, 3.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.751663 1 O s 343 -5.587499 13 O s 372 5.475483 14 O s 72 -4.919132 3 O s 316 4.499905 12 N py 10 -4.356632 1 O s 339 4.324890 13 O s 368 -4.335989 14 O s 68 3.910674 3 O s 335 3.807847 13 O s Vector 529 Occ=0.000000D+00 E= 1.815485D+01 MO Center= 4.8D-01, -1.3D+00, 2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -5.875212 3 O s 14 5.663342 1 O s 343 5.421152 13 O s 372 -5.318013 14 O s 316 -4.768517 12 N py 68 4.476998 3 O s 10 -4.338250 1 O s 44 -4.189677 2 N px 339 -4.023482 13 O s 368 3.961964 14 O s Vector 530 Occ=0.000000D+00 E= 1.818420D+01 MO Center= -1.3D+00, 2.3D+00, 1.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.026482 17 O s 488 -6.725951 18 O s 455 -6.192695 17 O s 484 5.353789 18 O s 451 -4.883434 17 O s 480 4.287214 18 O s 431 -4.244000 16 N px 432 -3.653902 16 N py 397 -2.765341 15 O s 72 -2.585313 3 O s Vector 531 Occ=0.000000D+00 E= 3.554381D+01 MO Center= -1.1D+00, -7.3D-02, -2.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.669634 7 C s 169 5.754844 7 C s 161 5.274372 7 C s 157 -4.292220 7 C s 126 3.302144 5 C s 184 -2.947879 7 C dzz 182 -2.845658 7 C dyy 179 -2.762751 7 C dxx 133 2.746288 5 C pz 178 -2.653469 7 C dzz Vector 532 Occ=0.000000D+00 E= 3.569898D+01 MO Center= 3.7D-01, -3.5D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.458951 11 C s 194 4.134533 8 C s 97 4.040484 4 C s 252 3.835061 10 C s 126 3.784822 5 C s 169 3.306620 7 C s 219 3.029562 9 C s 273 -2.676489 11 C s 281 2.611815 11 C s 248 2.173544 10 C s Vector 533 Occ=0.000000D+00 E= 3.615505D+01 MO Center= 4.0D-01, -2.4D-02, 2.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.177644 9 C s 277 -3.973841 11 C s 223 3.310866 9 C s 281 -3.305781 11 C s 215 -2.883116 9 C s 194 2.811497 8 C s 273 2.742313 11 C s 97 -2.363602 4 C s 190 2.200247 8 C s 237 -2.101493 9 C dxx Vector 534 Occ=0.000000D+00 E= 3.625213D+01 MO Center= -1.0D-02, 3.0D-01, -8.6D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.979381 10 C s 194 -6.083907 8 C s 126 4.166729 5 C s 165 -3.881808 7 C s 281 -3.446221 11 C s 190 -3.199487 8 C s 248 3.120537 10 C s 314 -3.094254 12 N s 186 2.822915 8 C s 244 -2.763959 10 C s Vector 535 Occ=0.000000D+00 E= 3.634808D+01 MO Center= -1.4D-01, -4.1D-01, -5.3D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.138036 4 C s 223 5.287948 9 C s 194 -4.868609 8 C s 252 -3.920678 10 C s 93 3.731726 4 C s 281 -3.311001 11 C s 89 -3.261060 4 C s 43 -3.071111 2 N s 114 -2.840472 4 C dyy 116 -2.346581 4 C dzz Vector 536 Occ=0.000000D+00 E= 3.668958D+01 MO Center= -1.7D-01, -9.9D-02, -2.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.291403 5 C s 252 -5.130952 10 C s 122 4.363678 5 C s 223 4.107499 9 C s 281 3.863091 11 C s 248 -3.825681 10 C s 165 -3.460925 7 C s 118 -3.378749 5 C s 97 -3.337228 4 C s 194 -3.204802 8 C s Vector 537 Occ=0.000000D+00 E= 3.684729D+01 MO Center= -2.6D-01, -6.7D-02, -1.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.397949 5 C s 97 4.081473 4 C s 194 3.840667 8 C s 165 -3.399723 7 C s 223 -3.185054 9 C s 93 3.142254 4 C s 281 -3.045897 11 C s 190 2.998342 8 C s 219 -2.828700 9 C s 43 -2.598311 2 N s Vector 538 Occ=0.000000D+00 E= 5.106952D+01 MO Center= -1.4D-02, -1.4D+00, 2.3D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.653607 2 N s 310 -4.630801 12 N s 35 4.188932 2 N s 31 -3.500437 2 N s 306 -2.968871 12 N s 302 2.459667 12 N s 426 -2.447478 16 N s 58 -2.194492 2 N dzz 56 -2.162321 2 N dyy 53 -2.139364 2 N dxx Vector 539 Occ=0.000000D+00 E= 5.113252D+01 MO Center= 7.3D-01, 7.1D-01, 4.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.349379 12 N s 426 -5.821532 16 N s 306 3.861671 12 N s 422 -3.392520 16 N s 302 -3.243644 12 N s 418 2.924151 16 N s 39 2.085331 2 N s 329 -2.059626 12 N dzz 324 -2.034624 12 N dxx 327 -1.979400 12 N dyy Vector 540 Occ=0.000000D+00 E= 5.140052D+01 MO Center= -6.0D-01, 1.6D-01, 8.4D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.837649 16 N s 39 5.745752 2 N s 310 3.748062 12 N s 422 3.607303 16 N s 418 -3.146581 16 N s 35 3.006321 2 N s 31 -2.617970 2 N s 306 2.348326 12 N s 440 -2.093162 16 N dxx 445 -2.098232 16 N dzz Vector 541 Occ=0.000000D+00 E= 6.771837D+01 MO Center= 1.2D+00, -1.4D+00, 4.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.865289 12 N s 43 -6.138961 2 N s 368 4.015452 14 O s 343 -3.924305 13 O s 339 3.660184 13 O s 10 -3.590936 1 O s 372 -3.382669 14 O s 68 -3.348141 3 O s 72 3.337044 3 O s 14 3.185804 1 O s Vector 542 Occ=0.000000D+00 E= 6.784372D+01 MO Center= -2.1D-02, 7.9D-01, 2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -6.119149 16 N s 314 5.795304 12 N s 43 4.210987 2 N s 455 -3.836651 17 O s 459 3.694960 17 O s 343 -3.119976 13 O s 484 -3.059216 18 O s 339 3.040382 13 O s 488 2.927390 18 O s 68 2.809378 3 O s Vector 543 Occ=0.000000D+00 E= 6.789804D+01 MO Center= -4.9D-01, 1.3D-01, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.936945 16 N s 43 6.550870 2 N s 314 4.055765 12 N s 459 -3.822016 17 O s 455 3.777311 17 O s 14 -3.602475 1 O s 10 3.491708 1 O s 484 3.038212 18 O s 488 -2.947307 18 O s 68 2.842537 3 O s Vector 544 Occ=0.000000D+00 E= 6.824039D+01 MO Center= -2.9D-01, 2.1D+00, 3.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -6.638249 18 O s 397 6.410043 15 O s 484 5.339834 18 O s 430 4.643046 16 N s 223 4.386370 9 C s 393 3.715222 15 O s 389 -3.280801 15 O s 431 -3.200156 16 N px 480 3.159359 18 O s 252 -2.976853 10 C s Vector 545 Occ=0.000000D+00 E= 6.848504D+01 MO Center= 1.9D+00, -8.4D-01, 6.7D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 7.502811 13 O s 372 -7.384521 14 O s 316 -6.285071 12 N py 339 -5.251346 13 O s 368 5.275319 14 O s 14 -4.982646 1 O s 72 3.878486 3 O s 10 3.456981 1 O s 335 -3.056707 13 O s 364 3.019058 14 O s Vector 546 Occ=0.000000D+00 E= 6.855564D+01 MO Center= -2.6D-01, -2.2D+00, -7.7D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -8.015398 3 O s 14 7.876137 1 O s 44 -5.744257 2 N px 68 5.666394 3 O s 10 -5.461147 1 O s 343 4.887197 13 O s 372 -4.793811 14 O s 316 -4.443257 12 N py 339 -3.325147 13 O s 368 3.242984 14 O s Vector 547 Occ=0.000000D+00 E= 6.879360D+01 MO Center= -8.3D-01, 2.5D+00, 3.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.123809 17 O s 488 -6.658840 18 O s 455 -6.597658 17 O s 484 4.780212 18 O s 397 -4.666493 15 O s 431 -4.496290 16 N px 432 -4.218253 16 N py 451 -3.378083 17 O s 447 3.021291 17 O s 433 -2.826800 16 N pz center of mass -------------- x = 0.04566250 y = 0.00899281 z = 0.05267228 moments of inertia (a.u.) ------------------ 4060.682153676295 6.051107453439 -1057.724298335340 6.051107453439 3651.586376599794 -339.219695124544 -1057.724298335340 -339.219695124544 6385.717758320119 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 -0.298904 -0.909110 -0.909110 1.519316 1 0 1 0 0.295515 -0.617313 -0.617313 1.530141 1 0 0 1 -0.606570 -0.185281 -0.185281 -0.236009 2 2 0 0 -106.850985 -812.309354 -812.309354 1517.767724 2 1 1 0 0.726223 2.890465 2.890465 -5.054707 2 1 0 1 -10.135178 -280.030515 -280.030515 549.925852 2 0 2 0 -107.477444 -916.609142 -916.609142 1725.740840 2 0 1 1 -2.419538 -87.476583 -87.476583 172.533629 2 0 0 2 -75.614281 -223.621858 -223.621858 371.629435 Line search: step= 1.00 grad=-4.0D-06 hess= 1.4D-06 energy= -961.313359 mode=accept new step= 1.00 predicted energy= -961.313359 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 15 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.52761193 -3.67233704 -0.09274908 2 N 7.0000 -1.13744098 -2.64147923 -0.41672366 3 O 8.0000 -2.29122398 -2.66422618 -0.88020063 4 C 6.0000 -0.51712921 -1.36610326 -0.26047429 5 C 6.0000 -1.26141468 -0.15140954 -0.74190330 6 H 1.0000 -2.30689308 -0.23083982 -0.45053518 7 C 6.0000 -1.22113718 -0.03739412 -2.28625565 8 C 6.0000 -0.68122419 1.07956512 -0.08041723 9 C 6.0000 0.63351142 1.13848574 0.44114005 10 C 6.0000 1.38181098 -0.07403108 0.50476320 11 C 6.0000 0.73555277 -1.30379047 0.25390533 12 N 7.0000 2.74145657 -0.12000798 0.93474862 13 O 8.0000 3.39173619 0.92757018 1.01753999 14 O 8.0000 3.23572154 -1.23481392 1.18945822 15 O 8.0000 1.12144701 2.26433795 0.91683764 16 N 7.0000 -1.48847102 2.19785638 -0.04973652 17 O 8.0000 -1.04693930 3.30588138 0.44137794 18 O 8.0000 -2.64517960 2.14716848 -0.50116527 19 H 1.0000 -1.68410725 -0.91315008 -2.73796300 20 H 1.0000 -0.19007325 0.03520132 -2.63459036 21 H 1.0000 -1.76566818 0.84849920 -2.60872464 22 H 1.0000 1.26118492 -2.21214033 0.49653720 23 H 1.0000 0.35731349 2.92698027 0.81902706 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1268.8064734003 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.5193158971 1.5301410100 -0.2360087500 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.95690E-07 Largest S eigenvalue : 5.59901E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.96D-07 9.99D-07 1.19D-06 1.69D-06 3.89D-06 5.60D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 21706.2 Time prior to 1st pass: 21706.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.3133591021 -2.23D+03 3.67D-06 7.99D-07 21797.5 d= 0,ls=0.0,diis 2 -961.3133585678 5.34D-07 2.73D-06 6.43D-06 21888.4 Total DFT energy = -961.313358567832 One electron energy = -3851.783350635320 Coulomb energy = 1742.902944616212 Exchange-Corr. energy = -121.239425949032 Nuclear repulsion energy = 1268.806473400309 Numeric. integr. density = 126.000001732332 Total iterative time = 182.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.906046D+01 MO Center= 1.1D+00, 2.3D+00, 9.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552722 15 O s 389 0.463102 15 O s 397 0.048056 15 O s 223 0.029878 9 C s Vector 2 Occ=2.000000D+00 E=-1.904079D+01 MO Center= -2.3D+00, -2.7D+00, -8.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552702 3 O s 60 0.463230 3 O s 72 -0.058979 3 O s 68 0.045770 3 O s 43 0.039128 2 N s 44 -0.030326 2 N px Vector 3 Occ=2.000000D+00 E=-1.903967D+01 MO Center= -1.0D+00, 3.3D+00, 4.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552718 17 O s 447 0.463194 17 O s 459 -0.060561 17 O s 455 0.047745 17 O s 430 0.045329 16 N s Vector 4 Occ=2.000000D+00 E=-1.903743D+01 MO Center= -5.3D-01, -3.7D+00, -9.3D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552702 1 O s 2 0.463233 1 O s 14 -0.060780 1 O s 10 0.045970 1 O s 43 0.045480 2 N s Vector 5 Occ=2.000000D+00 E=-1.903667D+01 MO Center= -2.6D+00, 2.1D+00, -5.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552707 18 O s 476 0.463214 18 O s 488 -0.060148 18 O s 484 0.046841 18 O s 430 0.043762 16 N s 431 -0.028862 16 N px Vector 6 Occ=2.000000D+00 E=-1.903384D+01 MO Center= 3.4D+00, 9.3D-01, 1.0D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552695 13 O s 331 0.463241 13 O s 343 -0.059869 13 O s 339 0.045111 13 O s 314 0.042290 12 N s 316 0.032957 12 N py Vector 7 Occ=2.000000D+00 E=-1.903169D+01 MO Center= 3.2D+00, -1.2D+00, 1.2D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552698 14 O s 360 0.463240 14 O s 372 -0.057064 14 O s 368 0.045203 14 O s 314 0.041818 12 N s 316 -0.030205 12 N py Vector 8 Occ=2.000000D+00 E=-1.443417D+01 MO Center= -1.1D+00, -2.6D+00, -4.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559278 2 N s 31 0.457657 2 N s 39 0.054281 2 N s Vector 9 Occ=2.000000D+00 E=-1.443278D+01 MO Center= 2.7D+00, -1.2D-01, 9.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559282 12 N s 302 0.457662 12 N s 310 0.052077 12 N s Vector 10 Occ=2.000000D+00 E=-1.442936D+01 MO Center= -1.5D+00, 2.2D+00, -5.0D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559285 16 N s 418 0.457626 16 N s 426 0.054968 16 N s Vector 11 Occ=2.000000D+00 E=-1.018304D+01 MO Center= 6.3D-01, 1.1D+00, 4.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565317 9 C s 215 0.452710 9 C s 219 0.038509 9 C s 223 0.033328 9 C s Vector 12 Occ=2.000000D+00 E=-1.012285D+01 MO Center= 1.4D+00, -7.4D-02, 5.0D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.565165 10 C s 244 0.452387 10 C s 252 0.059797 10 C s 248 0.033609 10 C s 314 -0.030877 12 N s Vector 13 Occ=2.000000D+00 E=-1.012208D+01 MO Center= -6.8D-01, 1.1D+00, -8.0D-02, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565213 8 C s 186 0.452422 8 C s 194 0.059345 8 C s 190 0.031337 8 C s Vector 14 Occ=2.000000D+00 E=-1.011962D+01 MO Center= -5.2D-01, -1.4D+00, -2.6D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565053 4 C s 89 0.452305 4 C s 97 0.063596 4 C s 43 -0.032290 2 N s 93 0.031491 4 C s Vector 15 Occ=2.000000D+00 E=-1.010467D+01 MO Center= 7.3D-01, -1.3D+00, 2.5D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564914 11 C s 273 0.452419 11 C s 277 0.041068 11 C s 281 0.031912 11 C s Vector 16 Occ=2.000000D+00 E=-1.010361D+01 MO Center= -1.3D+00, -1.5D-01, -7.4D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565304 5 C s 118 0.452492 5 C s 126 0.039034 5 C s 122 0.036781 5 C s 165 -0.025475 7 C s Vector 17 Occ=2.000000D+00 E=-1.006756D+01 MO Center= -1.2D+00, -3.7D-02, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565200 7 C s 157 0.452924 7 C s 165 0.064558 7 C s 161 0.031096 7 C s 169 0.028158 7 C s Vector 18 Occ=2.000000D+00 E=-1.103800D+00 MO Center= -1.3D+00, -2.9D+00, -4.5D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.393016 2 N s 64 0.264969 3 O s 6 0.261568 1 O s 10 0.157978 1 O s 39 0.156826 2 N s 68 0.155787 3 O s 31 -0.139809 2 N s 43 0.106250 2 N s 30 -0.092536 2 N s 60 -0.091006 3 O s Vector 19 Occ=2.000000D+00 E=-1.100533D+00 MO Center= 3.0D+00, -1.0D-01, 1.0D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.391962 12 N s 335 0.268141 13 O s 364 0.255151 14 O s 310 0.163787 12 N s 339 0.156012 13 O s 368 0.151619 14 O s 302 -0.139810 12 N s 314 0.099746 12 N s 301 -0.092546 12 N s 331 -0.092008 13 O s Vector 20 Occ=2.000000D+00 E=-1.094288D+00 MO Center= -1.6D+00, 2.4D+00, -5.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.387600 16 N s 480 0.274803 18 O s 451 0.243718 17 O s 484 0.170730 18 O s 426 0.165885 16 N s 455 0.141305 17 O s 418 -0.137818 16 N s 430 0.115942 16 N s 476 -0.094882 18 O s 417 -0.091084 16 N s Vector 21 Occ=2.000000D+00 E=-9.853482D-01 MO Center= 7.6D-01, 2.1D+00, 7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.476797 15 O s 397 0.333303 15 O s 389 -0.162483 15 O s 219 0.159497 9 C s 223 0.150319 9 C s 388 -0.105232 15 O s 480 -0.102496 18 O s 252 -0.096106 10 C s 225 -0.094931 9 C py 484 -0.077556 18 O s Vector 22 Occ=2.000000D+00 E=-9.285041D-01 MO Center= -1.3D+00, -3.0D+00, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.357158 1 O s 64 -0.355499 3 O s 10 0.269620 1 O s 68 -0.268066 3 O s 36 0.166719 2 N px 2 -0.122446 1 O s 60 0.121719 3 O s 32 0.116311 2 N px 37 -0.096368 2 N py 1 -0.079294 1 O s Vector 23 Occ=2.000000D+00 E=-9.235006D-01 MO Center= 3.0D+00, -1.1D-01, 1.0D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 364 -0.355400 14 O s 335 0.350157 13 O s 368 -0.263003 14 O s 339 0.256283 13 O s 308 0.204116 12 N py 304 0.142801 12 N py 360 0.121588 14 O s 331 -0.119554 13 O s 359 0.078739 14 O s 330 -0.077444 13 O s Vector 24 Occ=2.000000D+00 E=-9.148815D-01 MO Center= -1.4D+00, 2.5D+00, 8.2D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.376172 17 O s 480 -0.319873 18 O s 455 0.283600 17 O s 484 -0.247393 18 O s 423 0.138534 16 N px 447 -0.128214 17 O s 393 -0.119090 15 O s 476 0.109610 18 O s 424 0.101282 16 N py 419 0.095977 16 N px Vector 25 Occ=2.000000D+00 E=-7.903492D-01 MO Center= -5.8D-02, -1.9D-01, -3.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.221738 4 C s 248 0.196586 10 C s 277 0.197515 11 C s 190 0.195139 8 C s 122 0.175247 5 C s 219 0.133764 9 C s 393 -0.102549 15 O s 89 -0.081628 4 C s 252 0.078620 10 C s 397 -0.078421 15 O s Vector 26 Occ=2.000000D+00 E=-7.338630D-01 MO Center= -1.5D-01, 7.0D-01, 9.2D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.261197 8 C s 248 -0.199581 10 C s 430 -0.170160 16 N s 277 -0.163050 11 C s 422 0.141838 16 N s 480 -0.137469 18 O s 451 -0.134896 17 O s 424 -0.124853 16 N py 484 -0.117727 18 O s 194 0.113234 8 C s Vector 27 Occ=2.000000D+00 E=-7.211527D-01 MO Center= 1.5D-01, -7.1D-01, 2.9D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.253453 4 C s 248 -0.211113 10 C s 43 -0.155830 2 N s 219 -0.148051 9 C s 314 0.126328 12 N s 37 0.123787 2 N py 252 -0.122135 10 C s 35 0.119195 2 N s 64 -0.118599 3 O s 6 -0.109225 1 O s Vector 28 Occ=2.000000D+00 E=-6.524748D-01 MO Center= -1.0D+00, -1.2D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.293038 7 C s 122 0.240954 5 C s 422 -0.135865 16 N s 169 0.125244 7 C s 43 0.120259 2 N s 430 0.116489 16 N s 35 -0.113946 2 N s 451 0.109654 17 O s 157 -0.106841 7 C s 6 0.099094 1 O s Vector 29 Occ=2.000000D+00 E=-6.196246D-01 MO Center= 8.0D-01, -1.3D-01, 3.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.221732 12 N s 219 -0.173978 9 C s 307 -0.148957 12 N px 335 -0.145435 13 O s 364 -0.145594 14 O s 249 0.144005 10 C px 277 -0.142794 11 C s 368 -0.134085 14 O s 35 0.133404 2 N s 339 -0.128801 13 O s Vector 30 Occ=2.000000D+00 E=-5.963312D-01 MO Center= 2.0D-01, -2.5D-01, 1.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 -0.284291 11 C s 219 0.279719 9 C s 35 0.168413 2 N s 250 0.124665 10 C py 64 -0.123883 3 O s 393 -0.115376 15 O s 68 -0.112914 3 O s 273 0.103036 11 C s 223 0.096692 9 C s 94 -0.095078 4 C px Vector 31 Occ=2.000000D+00 E=-5.517869D-01 MO Center= -7.6D-01, 1.3D-01, -1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.306220 7 C s 122 -0.207518 5 C s 422 0.115277 16 N s 157 -0.107535 7 C s 165 0.100089 7 C s 219 0.097959 9 C s 306 -0.098394 12 N s 126 -0.094204 5 C s 125 -0.093075 5 C pz 455 -0.093236 17 O s Vector 32 Occ=2.000000D+00 E=-5.105116D-01 MO Center= -3.4D-01, 1.4D+00, 1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.201726 16 N s 480 -0.171238 18 O s 484 -0.168149 18 O s 395 -0.149956 15 O py 190 -0.146416 8 C s 220 0.145523 9 C px 194 -0.127922 8 C s 455 -0.125659 17 O s 426 0.124453 16 N s 122 0.115192 5 C s Vector 33 Occ=2.000000D+00 E=-4.784702D-01 MO Center= 6.8D-01, -5.8D-01, 2.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.219473 12 N s 35 -0.182817 2 N s 339 -0.182658 13 O s 248 -0.178338 10 C s 335 -0.172009 13 O s 68 0.170939 3 O s 64 0.158745 3 O s 368 -0.155840 14 O s 364 -0.147727 14 O s 93 0.142168 4 C s Vector 34 Occ=2.000000D+00 E=-4.522333D-01 MO Center= -3.2D-01, -2.8D-01, 6.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.158566 3 O s 64 0.137089 3 O s 455 0.136971 17 O s 451 0.136268 17 O s 10 0.129071 1 O s 169 -0.129444 7 C s 35 -0.124269 2 N s 484 0.124743 18 O s 368 0.123720 14 O s 422 -0.118310 16 N s Vector 35 Occ=2.000000D+00 E=-4.409297D-01 MO Center= -6.3D-02, -2.5D-01, 1.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 395 0.182784 15 O py 10 0.179306 1 O s 6 0.166017 1 O s 399 0.128540 15 O py 391 0.125828 15 O py 37 0.124592 2 N py 277 -0.123995 11 C s 451 -0.123727 17 O s 455 -0.112487 17 O s 248 0.108181 10 C s Vector 36 Occ=2.000000D+00 E=-4.332742D-01 MO Center= 6.5D-01, 7.3D-01, 3.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 0.141884 13 O s 424 0.134304 16 N py 221 0.133175 9 C py 335 0.127906 13 O s 430 0.127230 16 N s 455 -0.122513 17 O s 250 -0.119035 10 C py 220 -0.110187 9 C px 278 0.106383 11 C px 451 -0.104650 17 O s Vector 37 Occ=2.000000D+00 E=-4.216799D-01 MO Center= -2.5D-01, -1.3D-01, 2.4D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.239247 7 C s 425 -0.176383 16 N pz 38 -0.150512 2 N pz 130 -0.151051 5 C s 126 0.144443 5 C s 309 -0.133749 12 N pz 43 0.128633 2 N s 133 0.123581 5 C pz 430 0.116499 16 N s 421 -0.115728 16 N pz Vector 38 Occ=2.000000D+00 E=-4.173723D-01 MO Center= -1.2D+00, -9.5D-01, -3.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.249876 2 N pz 34 0.164048 2 N pz 42 0.158743 2 N pz 425 -0.152543 16 N pz 9 0.128079 1 O pz 67 0.107038 3 O pz 421 -0.100151 16 N pz 429 -0.098688 16 N pz 13 0.095752 1 O pz 65 -0.090918 3 O px Vector 39 Occ=2.000000D+00 E=-4.123663D-01 MO Center= 2.0D+00, -3.4D-01, 7.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.201604 12 N px 309 -0.177740 12 N pz 303 0.133517 12 N px 313 -0.128542 12 N pz 368 -0.127097 14 O s 367 -0.123454 14 O pz 305 -0.116297 12 N pz 364 -0.109315 14 O s 338 -0.100475 13 O pz 366 0.099003 14 O py Vector 40 Occ=2.000000D+00 E=-4.106879D-01 MO Center= 7.5D-01, 1.3D-04, 3.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 0.206899 12 N pz 425 -0.166161 16 N pz 305 0.135811 12 N pz 368 -0.131313 14 O s 313 0.125461 12 N pz 364 -0.111266 14 O s 429 -0.110184 16 N pz 421 -0.109104 16 N pz 338 0.108559 13 O pz 126 0.103826 5 C s Vector 41 Occ=2.000000D+00 E=-4.055685D-01 MO Center= -1.3D+00, -2.2D-01, -3.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 0.182101 18 O s 423 0.176264 16 N px 36 -0.163264 2 N px 480 0.153214 18 O s 68 -0.151897 3 O s 64 -0.124520 3 O s 481 -0.117795 18 O px 419 0.116543 16 N px 93 0.113961 4 C s 32 -0.107372 2 N px Vector 42 Occ=2.000000D+00 E=-3.935974D-01 MO Center= -1.4D+00, -3.2D-01, -3.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.174133 1 O s 484 -0.172791 18 O s 68 -0.160625 3 O s 423 -0.155880 16 N px 36 -0.154188 2 N px 169 0.144720 7 C s 8 -0.140788 1 O py 481 0.134811 18 O px 455 0.133489 17 O s 65 0.132526 3 O px Vector 43 Occ=2.000000D+00 E=-3.903246D-01 MO Center= 2.2D+00, -1.1D-01, 7.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -0.243741 13 O s 308 0.224030 12 N py 335 -0.190514 13 O s 368 0.184029 14 O s 337 -0.162426 13 O py 316 -0.157591 12 N py 304 0.145845 12 N py 364 0.137423 14 O s 336 -0.134149 13 O px 366 -0.127151 14 O py Vector 44 Occ=2.000000D+00 E=-3.716919D-01 MO Center= -5.6D-01, 6.7D-01, -1.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.143355 15 O px 481 -0.135701 18 O px 397 0.134709 15 O s 124 0.128059 5 C py 484 0.126280 18 O s 393 0.120865 15 O s 430 0.114312 16 N s 398 0.109941 15 O px 190 0.105795 8 C s 425 0.103024 16 N pz Vector 45 Occ=2.000000D+00 E=-3.449253D-01 MO Center= -3.1D-01, -2.7D-01, -6.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 0.145139 7 C px 123 0.137950 5 C px 278 0.124474 11 C px 250 -0.118124 10 C py 158 0.104273 7 C px 147 -0.103065 6 H s 515 0.100892 20 H s 119 0.097030 5 C px 279 0.094169 11 C py 94 -0.091459 4 C px Vector 46 Occ=2.000000D+00 E=-3.284132D-01 MO Center= 1.4D-01, 3.1D-01, -1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.133572 11 C py 222 0.125136 9 C pz 396 0.125282 15 O pz 250 -0.123959 10 C py 125 0.117936 5 C pz 169 -0.111753 7 C s 400 0.111094 15 O pz 164 -0.110405 7 C pz 395 -0.100184 15 O py 275 0.095473 11 C py Vector 47 Occ=2.000000D+00 E=-3.199195D-01 MO Center= 1.4D-01, 4.7D-01, -2.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.204230 15 O pz 400 0.170414 15 O pz 392 0.140026 15 O pz 163 -0.133525 7 C py 279 -0.122549 11 C py 221 -0.103577 9 C py 525 -0.101512 21 H s 535 0.097335 22 H s 159 -0.096157 7 C py 222 0.092622 9 C pz Vector 48 Occ=2.000000D+00 E=-3.123379D-01 MO Center= 1.5D-02, 1.0D+00, -3.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.215217 15 O px 398 0.172332 15 O px 390 0.148827 15 O px 505 0.135228 19 H s 222 -0.131924 9 C pz 397 0.129292 15 O s 164 -0.122055 7 C pz 396 -0.113862 15 O pz 400 -0.103014 15 O pz 125 0.101116 5 C pz Vector 49 Occ=2.000000D+00 E=-2.893659D-01 MO Center= -4.7D-01, 2.5D-01, -8.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.202259 7 C s 125 0.189875 5 C pz 164 -0.162012 7 C pz 515 0.151148 20 H s 430 -0.142012 16 N s 396 -0.131697 15 O pz 121 0.126639 5 C pz 162 0.127017 7 C px 130 0.117668 5 C s 168 -0.117366 7 C pz Vector 50 Occ=2.000000D+00 E=-2.710761D-01 MO Center= -8.4D-01, 5.5D-02, -1.2D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.191229 7 C py 525 0.164519 21 H s 124 -0.156666 5 C py 167 0.140535 7 C py 159 0.138161 7 C py 505 -0.132400 19 H s 128 -0.126623 5 C py 394 0.119787 15 O px 524 0.118867 21 H s 120 -0.105270 5 C py Vector 51 Occ=2.000000D+00 E=-2.566563D-01 MO Center= -8.0D-01, 1.9D-01, -9.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.193639 5 C px 162 -0.161802 7 C px 127 0.147788 5 C px 147 -0.147986 6 H s 515 -0.144543 20 H s 119 0.132955 5 C px 158 -0.116528 7 C px 166 -0.116153 7 C px 146 -0.113161 6 H s 514 -0.103474 20 H s Vector 52 Occ=2.000000D+00 E=-2.264914D-01 MO Center= 5.2D-01, -4.3D-01, 1.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.209504 11 C pz 251 0.170110 10 C pz 284 0.151719 11 C pz 169 -0.143269 7 C s 255 0.140423 10 C pz 276 0.137677 11 C pz 96 0.128110 4 C pz 396 -0.128047 15 O pz 400 -0.119266 15 O pz 247 0.111140 10 C pz Vector 53 Occ=2.000000D+00 E=-2.115631D-01 MO Center= -1.7D-01, 8.7D-01, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.221188 16 N s 452 -0.180695 17 O px 456 -0.169870 17 O px 169 0.164888 7 C s 336 0.151701 13 O px 453 0.151417 17 O py 482 0.150372 18 O py 486 0.140510 18 O py 457 0.137485 17 O py 340 0.136466 13 O px Vector 54 Occ=2.000000D+00 E=-2.020729D-01 MO Center= -1.4D+00, -1.2D+00, -3.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.252234 2 N s 66 -0.234726 3 O py 70 -0.221543 3 O py 8 -0.179424 1 O py 62 -0.165080 3 O py 12 -0.155928 1 O py 430 -0.155198 16 N s 482 -0.150212 18 O py 103 0.139520 4 C py 486 -0.140067 18 O py Vector 55 Occ=2.000000D+00 E=-2.008382D-01 MO Center= -1.6D+00, 1.9D+00, -5.5D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.273952 17 O pz 458 0.259301 17 O pz 483 -0.242566 18 O pz 487 -0.221829 18 O pz 450 0.188905 17 O pz 479 -0.167085 18 O pz 133 -0.107594 5 C pz 453 -0.105083 17 O py 481 0.100379 18 O px 457 -0.096471 17 O py Vector 56 Occ=2.000000D+00 E=-1.984570D-01 MO Center= -1.2D+00, -2.7D+00, -4.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.284162 1 O pz 67 -0.269269 3 O pz 13 0.260531 1 O pz 71 -0.248886 3 O pz 5 0.195634 1 O pz 63 -0.185217 3 O pz 65 0.122085 3 O px 69 0.110733 3 O px 7 -0.091470 1 O px 61 0.084668 3 O px Vector 57 Occ=2.000000D+00 E=-1.933400D-01 MO Center= 2.7D+00, -1.7D-01, 9.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 0.251193 14 O px 338 0.245543 13 O pz 314 0.237303 12 N s 369 0.233099 14 O px 342 0.223790 13 O pz 367 -0.181652 14 O pz 361 0.175587 14 O px 257 -0.169743 10 C px 334 0.169605 13 O pz 371 -0.167437 14 O pz Vector 58 Occ=2.000000D+00 E=-1.918744D-01 MO Center= 2.1D+00, 1.4D-01, 8.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 367 0.249048 14 O pz 371 0.229621 14 O pz 336 0.185014 13 O px 363 0.172372 14 O pz 340 0.161693 13 O px 252 0.159038 10 C s 338 -0.148303 13 O pz 482 -0.147554 18 O py 430 -0.145245 16 N s 365 0.141088 14 O px Vector 59 Occ=2.000000D+00 E=-1.824044D-01 MO Center= -8.2D-01, 1.8D+00, 1.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.288867 18 O py 486 0.274039 18 O py 452 0.228434 17 O px 456 0.211058 17 O px 478 0.200902 18 O py 488 -0.174351 18 O s 448 0.158668 17 O px 132 -0.151693 5 C py 431 -0.142231 16 N px 430 0.116288 16 N s Vector 60 Occ=2.000000D+00 E=-1.784313D-01 MO Center= -1.3D+00, -2.8D+00, -4.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.303193 3 O py 70 0.289995 3 O py 7 -0.267290 1 O px 11 -0.242670 1 O px 62 0.210652 3 O py 72 0.195548 3 O s 3 -0.187374 1 O px 44 0.184559 2 N px 14 -0.145153 1 O s 287 0.128596 11 C py Vector 61 Occ=2.000000D+00 E=-1.679534D-01 MO Center= 2.4D+00, 4.7D-01, 8.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.229592 13 O px 340 0.222694 13 O px 337 -0.213269 13 O py 365 -0.189908 14 O px 369 -0.190018 14 O px 341 -0.184270 13 O py 366 -0.176838 14 O py 316 0.165667 12 N py 332 0.157565 13 O px 333 -0.150805 13 O py Vector 62 Occ=2.000000D+00 E=-1.572365D-01 MO Center= -2.7D-01, 7.4D-01, 1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.197234 8 C pz 396 -0.185958 15 O pz 400 -0.181343 15 O pz 197 0.165157 8 C pz 201 0.138267 8 C pz 96 -0.130340 4 C pz 189 0.129505 8 C pz 392 -0.127320 15 O pz 222 0.120681 9 C pz 483 -0.119809 18 O pz Vector 63 Occ=2.000000D+00 E=-1.062008D-01 MO Center= 3.2D-02, -5.7D-02, 2.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 255 0.210390 10 C pz 251 0.204919 10 C pz 96 -0.172750 4 C pz 100 -0.172108 4 C pz 197 -0.163038 8 C pz 193 -0.157020 8 C pz 247 0.134507 10 C pz 259 0.116131 10 C pz 92 -0.113053 4 C pz 487 0.109036 18 O pz Vector 64 Occ=0.000000D+00 E= 8.714241D-03 MO Center= -5.3D-01, -1.0D+00, -8.1D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.239533 2 N pz 288 -0.232612 11 C pz 507 0.221516 19 H s 38 0.212979 2 N pz 43 0.212666 2 N s 284 -0.211833 11 C pz 71 -0.182343 3 O pz 131 -0.180069 5 C px 280 -0.177929 11 C pz 13 -0.167781 1 O pz Vector 65 Occ=0.000000D+00 E= 1.919537D-02 MO Center= 8.9D-01, 6.0D-01, 4.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 313 0.254062 12 N pz 309 0.223333 12 N pz 126 0.219839 5 C s 429 0.209655 16 N pz 149 -0.195603 6 H s 342 -0.186773 13 O pz 425 0.184255 16 N pz 226 -0.180296 9 C pz 371 -0.178094 14 O pz 133 0.170081 5 C pz Vector 66 Occ=0.000000D+00 E= 7.417560D-02 MO Center= 1.5D-01, -1.2D-01, -4.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.013993 7 C s 130 -1.208591 5 C s 133 0.925272 5 C pz 527 -0.800196 21 H s 507 -0.793884 19 H s 172 0.469221 7 C pz 259 -0.400863 10 C pz 517 -0.390361 20 H s 165 0.380128 7 C s 200 0.375805 8 C py Vector 67 Occ=0.000000D+00 E= 8.937391D-02 MO Center= -4.5D-01, 2.3D-02, -2.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.831409 7 C s 133 4.379786 5 C pz 130 -3.886543 5 C s 517 -2.393183 20 H s 199 1.998100 8 C px 102 1.854743 4 C px 172 1.861986 7 C pz 131 -1.820351 5 C px 430 1.748447 16 N s 43 1.540766 2 N s Vector 68 Occ=0.000000D+00 E= 1.076235D-01 MO Center= -5.2D-01, 9.5D-01, -2.1D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.331774 7 C s 130 -4.288552 5 C s 149 2.738537 6 H s 314 -2.658223 12 N s 200 2.503443 8 C py 133 2.468468 5 C pz 131 2.260309 5 C px 229 -2.249093 9 C py 547 2.054366 23 H s 257 1.790473 10 C px Vector 69 Occ=0.000000D+00 E= 1.130334D-01 MO Center= 5.7D-01, -5.0D-01, -7.4D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.732155 22 H s 287 5.325760 11 C py 229 3.302342 9 C py 103 -3.276554 4 C py 43 -2.465701 2 N s 286 -2.462258 11 C px 527 -2.310159 21 H s 547 -2.287500 23 H s 132 2.182872 5 C py 258 -2.132515 10 C py Vector 70 Occ=0.000000D+00 E= 1.142766D-01 MO Center= -1.6D+00, -1.4D-02, -1.4D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.565145 6 H s 131 3.152139 5 C px 517 -2.683567 20 H s 130 -2.261477 5 C s 430 2.088301 16 N s 169 1.750283 7 C s 507 1.647276 19 H s 256 -1.480055 10 C s 527 1.380411 21 H s 43 1.316072 2 N s Vector 71 Occ=0.000000D+00 E= 1.289194D-01 MO Center= -4.7D-01, -3.6D-01, -6.3D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.550329 7 C s 430 1.214319 16 N s 130 -1.191579 5 C s 104 1.108952 4 C pz 314 0.959583 12 N s 199 0.846846 8 C px 286 0.749253 11 C px 43 0.742628 2 N s 257 -0.679219 10 C px 288 -0.669921 11 C pz Vector 72 Occ=0.000000D+00 E= 1.329643D-01 MO Center= -1.3D+00, 4.5D-01, -2.0D+00, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 5.111909 19 H s 527 -2.857077 21 H s 547 2.338933 23 H s 149 -2.102871 6 H s 171 1.896390 7 C py 131 -1.852454 5 C px 517 -1.753059 20 H s 169 -1.706849 7 C s 229 -1.532034 9 C py 199 -1.227799 8 C px Vector 73 Occ=0.000000D+00 E= 1.343731D-01 MO Center= -3.8D-02, -4.9D-01, -9.0D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.216989 22 H s 131 -4.391846 5 C px 527 4.254455 21 H s 517 -4.123242 20 H s 149 -3.348410 6 H s 287 2.768589 11 C py 170 2.390830 7 C px 286 -2.313897 11 C px 430 2.190426 16 N s 43 1.977917 2 N s Vector 74 Occ=0.000000D+00 E= 1.506991D-01 MO Center= 7.7D-01, -2.6D-01, 5.3D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.796915 10 C px 169 8.258318 7 C s 199 6.713011 8 C px 102 6.438364 4 C px 43 6.245105 2 N s 430 6.051778 16 N s 314 -5.637790 12 N s 130 -4.899611 5 C s 103 4.352215 4 C py 133 3.475053 5 C pz Vector 75 Occ=0.000000D+00 E= 1.559347D-01 MO Center= -8.8D-01, 2.7D-01, 1.2D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.540974 7 C s 130 -7.476403 5 C s 430 7.056796 16 N s 43 6.973618 2 N s 102 4.652647 4 C px 199 4.098132 8 C px 133 4.025198 5 C pz 256 -3.660064 10 C s 101 -3.360887 4 C s 198 -3.312991 8 C s Vector 76 Occ=0.000000D+00 E= 1.616095D-01 MO Center= -4.8D-01, 8.9D-02, -2.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.980101 7 C s 133 12.704377 5 C pz 130 -11.544164 5 C s 172 8.259596 7 C pz 199 6.076592 8 C px 102 6.018948 4 C px 131 -5.744311 5 C px 149 -4.975204 6 H s 430 4.614089 16 N s 43 4.553140 2 N s Vector 77 Occ=0.000000D+00 E= 1.711395D-01 MO Center= -4.7D-01, -1.7D-01, -8.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 5.226420 5 C py 171 -3.700507 7 C py 314 -2.521981 12 N s 527 2.386346 21 H s 229 -2.174177 9 C py 102 2.152277 4 C px 14 2.141492 1 O s 257 2.129967 10 C px 45 2.066030 2 N py 133 1.956866 5 C pz Vector 78 Occ=0.000000D+00 E= 1.730546D-01 MO Center= -6.4D-01, -2.8D-02, -2.3D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.758405 8 C py 430 -7.091334 16 N s 103 6.686735 4 C py 43 4.791647 2 N s 527 -4.581759 21 H s 132 -4.296488 5 C py 199 -3.976059 8 C px 507 3.979916 19 H s 537 3.655761 22 H s 171 3.391959 7 C py Vector 79 Occ=0.000000D+00 E= 1.876685D-01 MO Center= 2.7D-01, 2.2D-01, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.176469 7 C s 229 -4.084326 9 C py 537 -3.095075 22 H s 200 2.992530 8 C py 430 -2.605584 16 N s 43 -2.139124 2 N s 401 2.106300 15 O s 256 1.773838 10 C s 287 -1.729378 11 C py 133 1.615911 5 C pz Vector 80 Occ=0.000000D+00 E= 1.883802D-01 MO Center= 5.8D-01, -2.2D-01, -7.2D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.237873 7 C s 130 -8.152304 5 C s 133 6.450228 5 C pz 199 4.463589 8 C px 102 3.788445 4 C px 430 3.645755 16 N s 172 3.490685 7 C pz 198 -3.458627 8 C s 101 -3.329187 4 C s 256 -3.239936 10 C s Vector 81 Occ=0.000000D+00 E= 2.003830D-01 MO Center= 4.1D-01, 6.7D-01, -5.4D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.825914 12 N s 132 5.235519 5 C py 257 -4.933498 10 C px 229 4.679657 9 C py 169 3.719931 7 C s 103 -3.584425 4 C py 287 3.588388 11 C py 343 -3.532911 13 O s 228 3.386577 9 C px 537 2.841777 22 H s Vector 82 Occ=0.000000D+00 E= 2.037408D-01 MO Center= 2.3D-02, -1.5D-01, 4.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.428842 2 N s 169 -5.961028 7 C s 103 3.305821 4 C py 230 3.043212 9 C pz 14 -2.967652 1 O s 132 2.615425 5 C py 102 2.553808 4 C px 517 2.496659 20 H s 287 -2.350115 11 C py 72 -2.287567 3 O s Vector 83 Occ=0.000000D+00 E= 2.079129D-01 MO Center= -6.7D-01, 3.2D-02, -4.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.873324 7 C s 132 -3.749462 5 C py 133 3.135941 5 C pz 43 2.960354 2 N s 287 -2.963279 11 C py 259 -2.844490 10 C pz 527 -2.748677 21 H s 200 2.719270 8 C py 430 -2.654937 16 N s 229 -2.565632 9 C py Vector 84 Occ=0.000000D+00 E= 2.089170D-01 MO Center= 1.2D-01, -3.2D-01, -4.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.190518 7 C s 314 7.833528 12 N s 257 -5.417961 10 C px 133 5.340038 5 C pz 130 -4.314095 5 C s 131 -4.245340 5 C px 43 2.739513 2 N s 228 2.535961 9 C px 517 -2.534627 20 H s 170 2.439565 7 C px Vector 85 Occ=0.000000D+00 E= 2.179729D-01 MO Center= -1.8D-01, -7.0D-01, -2.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.608978 7 C s 130 -6.922940 5 C s 199 5.504509 8 C px 287 4.665556 11 C py 537 4.312513 22 H s 149 4.029492 6 H s 257 3.866996 10 C px 430 3.751863 16 N s 133 3.425113 5 C pz 314 -3.239556 12 N s Vector 86 Occ=0.000000D+00 E= 2.204095D-01 MO Center= -7.2D-01, -2.5D-01, -3.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 5.370291 5 C px 430 -5.003534 16 N s 287 -4.791146 11 C py 286 3.984570 11 C px 201 3.891407 8 C pz 149 3.316822 6 H s 537 -3.308204 22 H s 133 -3.112913 5 C pz 507 3.098263 19 H s 104 3.024536 4 C pz Vector 87 Occ=0.000000D+00 E= 2.264334D-01 MO Center= -5.6D-01, 2.6D-01, -5.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.038221 7 C s 130 -10.736177 5 C s 172 5.489416 7 C pz 133 5.127860 5 C pz 131 4.803453 5 C px 198 -4.285753 8 C s 285 -3.720510 11 C s 101 -3.690582 4 C s 227 -3.697773 9 C s 102 3.554501 4 C px Vector 88 Occ=0.000000D+00 E= 2.278506D-01 MO Center= -1.7D-01, -5.5D-01, -5.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 -6.262258 11 C py 43 6.073648 2 N s 169 5.870146 7 C s 537 -5.855284 22 H s 286 5.245230 11 C px 131 4.808232 5 C px 149 4.735467 6 H s 103 4.187241 4 C py 104 3.154224 4 C pz 257 -2.814648 10 C px Vector 89 Occ=0.000000D+00 E= 2.353635D-01 MO Center= 1.3D-01, -5.1D-01, 1.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.201172 12 N s 229 6.581206 9 C py 259 -5.382864 10 C pz 257 -5.241531 10 C px 169 -5.141577 7 C s 102 -4.987091 4 C px 430 4.949392 16 N s 200 -4.043682 8 C py 488 -3.658478 18 O s 372 -3.631889 14 O s Vector 90 Occ=0.000000D+00 E= 2.434371D-01 MO Center= 4.2D-01, 1.3D-01, -5.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.882073 7 C s 200 8.921675 8 C py 133 7.723503 5 C pz 430 -5.528377 16 N s 130 -5.235708 5 C s 229 -5.174079 9 C py 201 -4.571039 8 C pz 517 4.225878 20 H s 170 -3.647028 7 C px 258 3.649045 10 C py Vector 91 Occ=0.000000D+00 E= 2.455632D-01 MO Center= -1.7D-01, 5.4D-01, -3.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.586407 7 C s 201 5.561432 8 C pz 230 -4.951533 9 C pz 314 4.910458 12 N s 131 4.746912 5 C px 488 4.371921 18 O s 259 4.243759 10 C pz 430 -4.021442 16 N s 130 -3.914871 5 C s 517 3.905989 20 H s Vector 92 Occ=0.000000D+00 E= 2.468497D-01 MO Center= 2.9D-01, 3.6D-01, -3.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.397617 2 N s 314 6.444141 12 N s 131 -5.330738 5 C px 430 4.602696 16 N s 102 4.483368 4 C px 170 4.465240 7 C px 517 -4.101947 20 H s 200 -3.716874 8 C py 507 3.549775 19 H s 130 -3.493906 5 C s Vector 93 Occ=0.000000D+00 E= 2.515320D-01 MO Center= -8.9D-01, -2.8D-01, -1.1D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.008145 7 C s 130 -7.265669 5 C s 527 6.829740 21 H s 133 6.308524 5 C pz 14 -5.571739 1 O s 43 5.128065 2 N s 171 -4.983009 7 C py 72 4.743345 3 O s 172 4.725495 7 C pz 104 4.581184 4 C pz Vector 94 Occ=0.000000D+00 E= 2.535554D-01 MO Center= 3.3D-01, 3.6D-01, -2.5D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.813435 16 N s 316 7.393421 12 N py 343 -6.850152 13 O s 229 6.409464 9 C py 258 -5.990970 10 C py 459 -5.928336 17 O s 287 5.691301 11 C py 200 -5.648042 8 C py 133 -5.091188 5 C pz 314 4.933370 12 N s Vector 95 Occ=0.000000D+00 E= 2.567403D-01 MO Center= -3.3D-01, 1.4D-01, 1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.491390 7 C s 257 8.488581 10 C px 133 8.152507 5 C pz 199 7.750997 8 C px 43 -6.591925 2 N s 103 -5.955903 4 C py 229 5.678998 9 C py 314 -5.314704 12 N s 149 5.068774 6 H s 130 -4.872287 5 C s Vector 96 Occ=0.000000D+00 E= 2.608624D-01 MO Center= 5.9D-01, -7.3D-01, -3.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.793786 12 N s 169 -8.060526 7 C s 537 -6.432592 22 H s 287 -5.651804 11 C py 430 5.375256 16 N s 200 -4.188984 8 C py 488 -4.149970 18 O s 199 3.808619 8 C px 228 -3.610351 9 C px 372 -3.579383 14 O s Vector 97 Occ=0.000000D+00 E= 2.641245D-01 MO Center= -1.4D-01, 1.2D-01, -3.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.490433 7 C s 257 -11.596104 10 C px 131 10.502634 5 C px 228 10.460551 9 C px 314 9.227042 12 N s 133 9.094013 5 C pz 286 8.336403 11 C px 102 -6.474727 4 C px 199 -5.972854 8 C px 72 5.861078 3 O s Vector 98 Occ=0.000000D+00 E= 2.732527D-01 MO Center= -4.1D-01, -1.0D-02, -4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.260323 7 C s 130 -8.900080 5 C s 103 -7.011158 4 C py 172 6.038139 7 C pz 314 -5.188198 12 N s 287 4.781023 11 C py 133 4.300626 5 C pz 104 4.240894 4 C pz 459 4.238863 17 O s 201 4.190983 8 C pz Vector 99 Occ=0.000000D+00 E= 2.792021D-01 MO Center= -6.3D-01, 3.8D-01, -9.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.023115 16 N s 200 -11.166916 8 C py 43 -9.869630 2 N s 103 -9.383334 4 C py 199 7.575339 8 C px 459 -5.616861 17 O s 169 5.098763 7 C s 132 4.663967 5 C py 14 4.344708 1 O s 130 -3.653603 5 C s Vector 100 Occ=0.000000D+00 E= 2.835157D-01 MO Center= -3.0D-01, 1.6D-01, -6.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.895023 7 C s 316 -8.173622 12 N py 132 -6.917851 5 C py 133 6.073399 5 C pz 372 -5.951538 14 O s 343 5.844243 13 O s 130 -5.779771 5 C s 200 5.776930 8 C py 131 -5.426348 5 C px 172 5.286494 7 C pz Vector 101 Occ=0.000000D+00 E= 2.863257D-01 MO Center= -7.5D-01, -3.2D-01, -2.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 42.165969 7 C s 130 -23.230762 5 C s 43 22.879899 2 N s 133 21.119080 5 C pz 430 17.295202 16 N s 102 11.845778 4 C px 199 10.947395 8 C px 172 10.566145 7 C pz 256 -9.962858 10 C s 101 -8.991897 4 C s Vector 102 Occ=0.000000D+00 E= 2.926310D-01 MO Center= -3.0D-01, -7.3D-02, -5.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.577170 7 C s 43 8.760843 2 N s 314 -8.677490 12 N s 103 6.636472 4 C py 14 -6.589685 1 O s 257 5.320208 10 C px 45 -5.089864 2 N py 372 4.663769 14 O s 172 4.598827 7 C pz 229 4.194116 9 C py Vector 103 Occ=0.000000D+00 E= 2.940876D-01 MO Center= -6.4D-01, -6.5D-01, -6.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.983979 7 C s 314 -11.053121 12 N s 133 10.934087 5 C pz 43 -8.861122 2 N s 103 -8.456024 4 C py 257 7.753568 10 C px 199 6.174502 8 C px 200 -6.055369 8 C py 132 5.762466 5 C py 459 -5.225102 17 O s Vector 104 Occ=0.000000D+00 E= 2.970603D-01 MO Center= 5.8D-01, -1.6D-01, 6.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -16.624776 12 N s 43 15.389467 2 N s 257 14.905796 10 C px 103 11.473693 4 C py 104 9.234481 4 C pz 102 8.437388 4 C px 259 8.391187 10 C pz 287 -7.097544 11 C py 343 7.055991 13 O s 258 6.806578 10 C py Vector 105 Occ=0.000000D+00 E= 3.012023D-01 MO Center= -1.9D-01, -2.3D-01, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.332966 10 C px 430 13.591432 16 N s 314 -12.071575 12 N s 199 10.857013 8 C px 102 8.433904 4 C px 43 7.693485 2 N s 133 7.434841 5 C pz 169 7.243327 7 C s 286 -7.061536 11 C px 488 -6.104446 18 O s Vector 106 Occ=0.000000D+00 E= 3.048769D-01 MO Center= -2.9D-01, -6.0D-01, -3.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.402052 7 C s 133 15.482026 5 C pz 130 -11.443159 5 C s 102 9.668225 4 C px 44 -8.955332 2 N px 72 -8.193744 3 O s 14 5.453726 1 O s 43 5.001650 2 N s 199 4.912437 8 C px 200 4.897807 8 C py Vector 107 Occ=0.000000D+00 E= 3.116254D-01 MO Center= 2.6D-01, 7.8D-02, 3.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.564473 12 N s 43 -12.156238 2 N s 257 -11.702710 10 C px 169 9.073692 7 C s 200 7.813095 8 C py 103 -7.575269 4 C py 430 -7.063908 16 N s 102 -6.702359 4 C px 133 6.674850 5 C pz 132 -6.061537 5 C py Vector 108 Occ=0.000000D+00 E= 3.174650D-01 MO Center= -3.6D-01, -1.2D-01, 2.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.666127 16 N s 200 -11.498631 8 C py 199 10.475292 8 C px 286 9.796773 11 C px 488 -9.183166 18 O s 258 -8.703821 10 C py 316 8.523109 12 N py 102 -7.689334 4 C px 431 -7.355551 16 N px 72 7.298186 3 O s Vector 109 Occ=0.000000D+00 E= 3.238023D-01 MO Center= -1.7D-01, -1.0D-01, -3.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.585227 7 C s 430 18.150701 16 N s 130 -13.088169 5 C s 199 10.818095 8 C px 102 9.891711 4 C px 133 9.867545 5 C pz 131 -8.676060 5 C px 200 -7.051111 8 C py 172 6.187042 7 C pz 256 -5.407873 10 C s Vector 110 Occ=0.000000D+00 E= 3.292904D-01 MO Center= -5.0D-01, -9.8D-02, -2.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.232425 5 C py 43 -7.718257 2 N s 103 -7.085898 4 C py 200 -6.708695 8 C py 14 6.284444 1 O s 459 -5.973306 17 O s 316 -5.648481 12 N py 431 5.465133 16 N px 372 -5.215599 14 O s 228 5.173758 9 C px Vector 111 Occ=0.000000D+00 E= 3.314529D-01 MO Center= -1.2D-01, -8.3D-02, -2.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.249178 7 C s 43 16.343633 2 N s 130 -10.576693 5 C s 133 7.808503 5 C pz 199 7.344150 8 C px 172 5.318470 7 C pz 316 5.130944 12 N py 256 -4.936748 10 C s 103 4.810786 4 C py 102 4.597165 4 C px Vector 112 Occ=0.000000D+00 E= 3.391424D-01 MO Center= 3.1D-01, 3.8D-01, -2.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.659169 16 N s 169 8.254294 7 C s 199 6.870122 8 C px 229 6.673587 9 C py 258 -5.996425 10 C py 130 -5.513565 5 C s 200 -5.175717 8 C py 316 5.006173 12 N py 343 -4.664467 13 O s 459 -4.533157 17 O s Vector 113 Occ=0.000000D+00 E= 3.457842D-01 MO Center= 1.5D-01, -2.8D-02, 1.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.267581 7 C s 430 8.063502 16 N s 133 6.824325 5 C pz 286 4.433789 11 C px 104 -4.300366 4 C pz 200 -4.310425 8 C py 201 -3.703800 8 C pz 130 -3.676949 5 C s 102 -3.645246 4 C px 343 -3.569888 13 O s Vector 114 Occ=0.000000D+00 E= 3.524691D-01 MO Center= 9.5D-01, -3.3D-02, 7.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.935617 7 C s 314 8.800701 12 N s 430 6.699737 16 N s 132 -5.801316 5 C py 372 -5.786661 14 O s 133 5.562012 5 C pz 130 -5.456440 5 C s 316 -5.021578 12 N py 488 -4.490469 18 O s 257 -4.372830 10 C px Vector 115 Occ=0.000000D+00 E= 3.535775D-01 MO Center= 2.4D-01, -1.8D-01, 3.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.940700 7 C s 133 11.176390 5 C pz 228 8.035813 9 C px 130 -6.225312 5 C s 430 -5.681601 16 N s 229 -5.646759 9 C py 488 5.639644 18 O s 316 -5.568486 12 N py 431 5.551732 16 N px 200 5.483825 8 C py Vector 116 Occ=0.000000D+00 E= 3.565379D-01 MO Center= 2.4D-01, 5.6D-01, 3.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.623889 16 N s 169 9.489481 7 C s 314 7.605567 12 N s 257 -6.882533 10 C px 43 6.315499 2 N s 130 -6.040309 5 C s 228 6.024219 9 C px 259 -4.895473 10 C pz 229 4.790688 9 C py 133 4.650282 5 C pz Vector 117 Occ=0.000000D+00 E= 3.648268D-01 MO Center= -5.5D-01, 1.8D-01, 5.2D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.264951 16 N s 200 -7.954814 8 C py 43 -6.933358 2 N s 104 -5.975752 4 C pz 229 5.767503 9 C py 171 5.693037 7 C py 103 -5.603154 4 C py 258 -5.372907 10 C py 287 5.305315 11 C py 201 5.177161 8 C pz Vector 118 Occ=0.000000D+00 E= 3.693153D-01 MO Center= -4.2D-01, -1.8D-01, 3.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 13.445832 5 C py 43 11.740351 2 N s 430 -9.870950 16 N s 431 8.155078 16 N px 488 7.488948 18 O s 199 -7.409190 8 C px 257 -6.940758 10 C px 169 -6.429369 7 C s 432 6.442241 16 N py 228 5.493695 9 C px Vector 119 Occ=0.000000D+00 E= 3.730851D-01 MO Center= 1.3D-01, -4.5D-01, -9.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.793859 2 N s 169 12.635937 7 C s 102 10.981121 4 C px 130 -10.923573 5 C s 314 10.469091 12 N s 103 8.819327 4 C py 430 8.062936 16 N s 256 -7.792771 10 C s 72 -6.920633 3 O s 287 -6.901541 11 C py Vector 120 Occ=0.000000D+00 E= 3.756403D-01 MO Center= -4.4D-01, -2.0D-01, 6.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 9.061653 16 N s 132 -7.165311 5 C py 44 5.990994 2 N px 43 5.705346 2 N s 229 -5.575022 9 C py 14 -5.357269 1 O s 286 4.519436 11 C px 45 -4.056147 2 N py 103 4.033122 4 C py 257 -4.024608 10 C px Vector 121 Occ=0.000000D+00 E= 3.824489D-01 MO Center= 2.5D-01, 1.1D-01, -3.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.399142 7 C s 172 3.665804 7 C pz 516 -3.621643 20 H s 223 3.560516 9 C s 286 -3.526868 11 C px 430 -3.435080 16 N s 317 -3.341533 12 N pz 259 2.921500 10 C pz 130 -2.810967 5 C s 43 -2.722470 2 N s Vector 122 Occ=0.000000D+00 E= 3.899975D-01 MO Center= 3.7D-01, -1.8D-01, 2.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 6.194885 11 C py 169 5.168572 7 C s 430 4.947922 16 N s 132 4.472052 5 C py 258 -4.350779 10 C py 229 4.256268 9 C py 537 4.137979 22 H s 130 -3.994105 5 C s 288 -3.871895 11 C pz 104 3.794676 4 C pz Vector 123 Occ=0.000000D+00 E= 3.937940D-01 MO Center= -7.8D-01, -2.9D-01, -2.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.676843 7 C s 131 -6.355601 5 C px 132 -6.089263 5 C py 200 5.267735 8 C py 149 -5.117786 6 H s 133 4.406605 5 C pz 148 -3.538623 6 H s 43 -3.281930 2 N s 44 3.153197 2 N px 45 -2.710063 2 N py Vector 124 Occ=0.000000D+00 E= 4.005146D-01 MO Center= 1.6D-01, -1.2D-01, 3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.704305 7 C s 130 -7.016342 5 C s 287 5.540399 11 C py 133 5.140349 5 C pz 131 4.625125 5 C px 537 4.156585 22 H s 285 -4.008067 11 C s 230 -3.719749 9 C pz 201 3.584336 8 C pz 103 -3.425784 4 C py Vector 125 Occ=0.000000D+00 E= 4.064055D-01 MO Center= -2.3D-01, 7.3D-01, 2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.651129 7 C s 132 9.284465 5 C py 43 7.563124 2 N s 287 6.112195 11 C py 103 -5.588954 4 C py 229 5.294334 9 C py 133 5.261329 5 C pz 316 5.021738 12 N py 259 -4.534209 10 C pz 488 -4.295560 18 O s Vector 126 Occ=0.000000D+00 E= 4.088415D-01 MO Center= 2.3D-01, 2.6D-01, 6.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.640465 7 C s 130 -10.016664 5 C s 229 -9.208329 9 C py 133 9.069868 5 C pz 200 7.512383 8 C py 259 -5.871049 10 C pz 316 -5.130437 12 N py 44 -4.972867 2 N px 102 4.618710 4 C px 132 -4.571549 5 C py Vector 127 Occ=0.000000D+00 E= 4.104106D-01 MO Center= -3.1D-01, 3.9D-01, -1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 6.330986 5 C px 286 4.604872 11 C px 171 -4.413720 7 C py 102 -4.192865 4 C px 488 -4.095860 18 O s 44 3.926028 2 N px 431 -3.856891 16 N px 14 -3.603237 1 O s 72 3.407559 3 O s 149 3.314454 6 H s Vector 128 Occ=0.000000D+00 E= 4.135279D-01 MO Center= -9.8D-03, -7.8D-02, -3.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.141751 7 C s 286 8.876404 11 C px 199 6.912499 8 C px 104 6.341632 4 C pz 102 -4.724336 4 C px 130 -4.694146 5 C s 537 -4.570409 22 H s 431 -4.537461 16 N px 401 -4.095296 15 O s 200 -3.785300 8 C py Vector 129 Occ=0.000000D+00 E= 4.172248D-01 MO Center= 2.1D-01, 5.0D-01, 3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 11.662301 5 C px 286 11.138365 11 C px 102 -9.486399 4 C px 199 -9.252607 8 C px 169 9.005490 7 C s 257 -8.316714 10 C px 228 7.748376 9 C px 316 6.688652 12 N py 44 6.601536 2 N px 72 6.113247 3 O s Vector 130 Occ=0.000000D+00 E= 4.209555D-01 MO Center= -5.0D-01, -8.6D-02, -7.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.204779 7 C s 130 -11.484544 5 C s 430 7.339218 16 N s 172 6.182565 7 C pz 259 -5.299716 10 C pz 101 -4.877270 4 C s 198 -4.808748 8 C s 43 4.747442 2 N s 133 4.621339 5 C pz 256 -4.612911 10 C s Vector 131 Occ=0.000000D+00 E= 4.318907D-01 MO Center= -2.4D-01, 1.0D+00, 2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 12.383057 8 C px 228 -10.586037 9 C px 133 9.483542 5 C pz 257 9.372361 10 C px 201 -9.322545 8 C pz 102 7.513283 4 C px 286 -7.095104 11 C px 431 -6.535998 16 N px 230 5.679938 9 C pz 131 -5.242409 5 C px Vector 132 Occ=0.000000D+00 E= 4.336325D-01 MO Center= -2.4D-01, 2.3D-01, -2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.865115 7 C s 316 -7.502671 12 N py 130 -5.831164 5 C s 43 5.490792 2 N s 433 5.483979 16 N pz 102 5.286709 4 C px 258 5.110579 10 C py 229 -5.009226 9 C py 133 4.483459 5 C pz 200 4.331033 8 C py Vector 133 Occ=0.000000D+00 E= 4.355047D-01 MO Center= 7.7D-01, 1.3D-01, 3.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 9.107417 12 N py 200 -8.098514 8 C py 169 7.570258 7 C s 430 7.549802 16 N s 132 7.444129 5 C py 44 -6.793698 2 N px 258 -5.907475 10 C py 343 -5.323250 13 O s 102 5.143297 4 C px 103 -5.065224 4 C py Vector 134 Occ=0.000000D+00 E= 4.369322D-01 MO Center= -4.6D-01, -2.2D-01, -1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 13.609227 8 C py 132 -11.246131 5 C py 432 -9.720001 16 N py 103 8.673007 4 C py 104 8.391121 4 C pz 130 -5.602462 5 C s 169 5.516232 7 C s 288 -5.088168 11 C pz 45 -4.987504 2 N py 102 4.958481 4 C px Vector 135 Occ=0.000000D+00 E= 4.402381D-01 MO Center= 3.9D-01, -2.2D-01, -1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.286931 7 C s 102 11.875735 4 C px 199 11.338190 8 C px 130 -10.002693 5 C s 259 9.782615 10 C pz 201 9.377968 8 C pz 230 -9.248881 9 C pz 257 9.028662 10 C px 44 -8.439295 2 N px 430 7.656714 16 N s Vector 136 Occ=0.000000D+00 E= 4.426699D-01 MO Center= -4.9D-01, 9.0D-01, 1.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.645090 10 C px 546 8.654022 23 H s 229 8.352124 9 C py 286 -8.156930 11 C px 401 -6.927322 15 O s 199 6.237082 8 C px 102 6.087536 4 C px 228 -5.951647 9 C px 200 -5.608595 8 C py 131 -4.795980 5 C px Vector 137 Occ=0.000000D+00 E= 4.473569D-01 MO Center= 2.1D-01, -3.2D-01, 2.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.568055 10 C px 287 -7.995800 11 C py 103 7.934110 4 C py 169 -6.403083 7 C s 315 -5.902462 12 N px 104 4.893371 4 C pz 228 -4.916187 9 C px 314 4.804003 12 N s 200 -4.591492 8 C py 401 4.594086 15 O s Vector 138 Occ=0.000000D+00 E= 4.495403D-01 MO Center= 4.4D-01, -1.2D-01, 8.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.503753 7 C s 130 -10.626732 5 C s 133 8.721785 5 C pz 286 8.614373 11 C px 103 -8.567676 4 C py 132 8.251384 5 C py 287 7.990815 11 C py 316 7.632396 12 N py 43 7.207456 2 N s 314 -6.683347 12 N s Vector 139 Occ=0.000000D+00 E= 4.591490D-01 MO Center= -8.0D-02, -7.0D-01, 3.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 11.743120 5 C py 169 -11.401059 7 C s 229 8.862061 9 C py 45 8.372913 2 N py 287 8.199633 11 C py 103 -7.687387 4 C py 258 -7.287552 10 C py 14 7.122244 1 O s 257 6.869806 10 C px 315 -6.365308 12 N px Vector 140 Occ=0.000000D+00 E= 4.603028D-01 MO Center= 3.1D-01, -3.9D-01, 9.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 258 8.081461 10 C py 316 -7.484743 12 N py 169 -5.400685 7 C s 228 5.394269 9 C px 401 -5.283923 15 O s 287 -5.127299 11 C py 45 4.874298 2 N py 343 4.888926 13 O s 431 4.837856 16 N px 132 4.589072 5 C py Vector 141 Occ=0.000000D+00 E= 4.645361D-01 MO Center= -6.5D-02, -1.6D-01, 1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 13.020250 5 C py 286 -7.479897 11 C px 44 -7.442113 2 N px 316 -7.169968 12 N py 200 -6.097422 8 C py 104 5.928790 4 C pz 102 5.831957 4 C px 430 -5.828859 16 N s 343 5.699943 13 O s 46 -5.422077 2 N pz Vector 142 Occ=0.000000D+00 E= 4.739133D-01 MO Center= 4.3D-01, 5.2D-02, 2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 10.414128 15 O s 169 9.437162 7 C s 257 -9.457635 10 C px 546 -8.373287 23 H s 228 8.012834 9 C px 44 7.968401 2 N px 315 7.446974 12 N px 97 -6.236840 4 C s 102 -5.783400 4 C px 286 5.553352 11 C px Vector 143 Occ=0.000000D+00 E= 4.767502D-01 MO Center= -3.9D-03, -5.3D-01, -1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.782453 7 C s 43 10.274438 2 N s 130 -9.680691 5 C s 430 9.300642 16 N s 133 7.415556 5 C pz 252 -6.874188 10 C s 14 -6.495134 1 O s 45 -6.008300 2 N py 228 5.908639 9 C px 287 5.271982 11 C py Vector 144 Occ=0.000000D+00 E= 4.859275D-01 MO Center= -1.0D-01, 1.1D+00, 1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 10.347709 8 C px 200 -9.653915 8 C py 194 8.860667 8 C s 432 8.770861 16 N py 430 8.655835 16 N s 169 7.383864 7 C s 431 -7.306989 16 N px 228 -6.240917 9 C px 546 -5.523678 23 H s 133 5.309683 5 C pz Vector 145 Occ=0.000000D+00 E= 4.966501D-01 MO Center= 5.6D-01, 1.1D-01, 1.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 12.257854 11 C px 102 -10.018270 4 C px 257 -9.282879 10 C px 200 -8.427193 8 C py 229 8.040243 9 C py 258 -7.978840 10 C py 132 7.779867 5 C py 316 7.761292 12 N py 44 6.961740 2 N px 287 6.928194 11 C py Vector 146 Occ=0.000000D+00 E= 5.015433D-01 MO Center= 2.7D-01, 7.0D-02, 1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.311765 7 C s 314 14.607018 12 N s 130 -11.026924 5 C s 43 10.732861 2 N s 228 8.056140 9 C px 372 -8.030506 14 O s 133 7.669409 5 C pz 257 -7.372288 10 C px 343 -6.262025 13 O s 102 5.547426 4 C px Vector 147 Occ=0.000000D+00 E= 5.060119D-01 MO Center= 2.0D-01, -7.1D-01, -1.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 24.304032 2 N s 314 13.237331 12 N s 257 -12.174257 10 C px 132 9.210454 5 C py 287 8.599960 11 C py 229 8.554139 9 C py 72 -8.493505 3 O s 315 7.896751 12 N px 343 -7.367368 13 O s 258 -7.315594 10 C py Vector 148 Occ=0.000000D+00 E= 5.155147D-01 MO Center= 3.7D-01, 3.6D-02, 3.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 23.726627 12 N s 169 20.386620 7 C s 430 -14.020976 16 N s 43 -13.702654 2 N s 257 -11.095772 10 C px 133 10.893088 5 C pz 200 9.740978 8 C py 130 -9.530365 5 C s 372 -8.740022 14 O s 459 8.042429 17 O s Vector 149 Occ=0.000000D+00 E= 5.304678D-01 MO Center= -1.1D+00, 1.2D-02, -1.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.570477 7 C s 430 15.652697 16 N s 199 14.624203 8 C px 200 -13.974144 8 C py 257 10.885593 10 C px 133 10.320030 5 C pz 431 -9.551321 16 N px 287 -8.955198 11 C py 432 8.808001 16 N py 228 -8.003202 9 C px Vector 150 Occ=0.000000D+00 E= 5.335832D-01 MO Center= 5.8D-01, -7.8D-01, 2.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.990191 2 N s 72 -8.117924 3 O s 316 5.469649 12 N py 131 5.311735 5 C px 314 5.263612 12 N s 343 -5.130597 13 O s 286 4.977815 11 C px 169 -4.835155 7 C s 430 -4.407196 16 N s 223 4.331515 9 C s Vector 151 Occ=0.000000D+00 E= 5.386150D-01 MO Center= -3.4D-01, 9.6D-01, 1.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -14.950524 16 N s 43 14.126385 2 N s 132 8.726130 5 C py 488 8.105800 18 O s 14 -7.463570 1 O s 459 6.267247 17 O s 126 -5.478126 5 C s 169 4.927656 7 C s 402 4.013123 15 O px 372 -3.974394 14 O s Vector 152 Occ=0.000000D+00 E= 5.493727D-01 MO Center= -1.0D-01, -1.6D-01, -1.0D-04, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 24.551417 2 N s 314 -18.066195 12 N s 430 -18.013412 16 N s 169 16.580836 7 C s 257 13.370409 10 C px 103 12.579768 4 C py 372 12.318593 14 O s 102 11.900729 4 C px 401 10.907369 15 O s 14 -10.588013 1 O s Vector 153 Occ=0.000000D+00 E= 5.645077D-01 MO Center= 7.6D-01, 2.7D-01, 4.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 21.820370 12 N s 169 -15.691997 7 C s 430 -14.968861 16 N s 257 -12.979436 10 C px 343 -12.125918 13 O s 126 11.852319 5 C s 199 -9.473414 8 C px 133 -8.441447 5 C pz 102 -7.978369 4 C px 252 -7.251389 10 C s Vector 154 Occ=0.000000D+00 E= 5.711836D-01 MO Center= -6.7D-01, 4.1D-01, -6.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 21.568806 16 N s 488 -17.451938 18 O s 314 13.873723 12 N s 169 -11.431941 7 C s 43 -11.285793 2 N s 200 -10.521952 8 C py 281 -9.895159 11 C s 229 8.760088 9 C py 258 -7.817925 10 C py 257 -7.688046 10 C px Vector 155 Occ=0.000000D+00 E= 5.783470D-01 MO Center= -5.6D-01, -9.7D-01, -7.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 33.239495 2 N s 72 -17.094202 3 O s 103 15.044355 4 C py 102 11.696429 4 C px 281 -9.179377 11 C s 44 -8.683652 2 N px 287 -6.472821 11 C py 130 -6.152450 5 C s 488 5.900199 18 O s 227 -5.536985 9 C s Vector 156 Occ=0.000000D+00 E= 5.827985D-01 MO Center= -1.3D-01, 4.4D-01, -2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 26.898789 16 N s 199 14.858949 8 C px 200 -13.589142 8 C py 169 12.379262 7 C s 488 -11.322832 18 O s 257 9.744432 10 C px 130 -8.417363 5 C s 223 -8.118834 9 C s 431 -7.676277 16 N px 459 -6.315403 17 O s Vector 157 Occ=0.000000D+00 E= 5.913442D-01 MO Center= 3.7D-01, -2.0D-01, -1.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 25.779921 16 N s 372 -12.630041 14 O s 459 -12.499371 17 O s 169 11.326996 7 C s 14 -11.195063 1 O s 72 10.373446 3 O s 316 -9.987347 12 N py 200 -9.844071 8 C py 343 9.798845 13 O s 126 -8.777295 5 C s Vector 158 Occ=0.000000D+00 E= 5.992566D-01 MO Center= -6.2D-01, 1.6D-01, -6.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.063366 7 C s 459 -20.824100 17 O s 133 15.142132 5 C pz 430 12.504570 16 N s 431 12.118820 16 N px 14 -11.471808 1 O s 432 10.501685 16 N py 488 10.461872 18 O s 257 -10.249817 10 C px 343 -9.694096 13 O s Vector 159 Occ=0.000000D+00 E= 6.028260D-01 MO Center= -6.8D-01, -2.9D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.794644 18 O s 72 10.014748 3 O s 430 -8.443851 16 N s 314 -6.081951 12 N s 431 6.029461 16 N px 43 -5.912368 2 N s 194 5.893778 8 C s 223 4.904183 9 C s 97 4.621471 4 C s 343 4.584631 13 O s Vector 160 Occ=0.000000D+00 E= 6.070443D-01 MO Center= 2.2D-01, -2.1D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.033606 7 C s 430 18.344261 16 N s 126 15.139212 5 C s 43 14.147091 2 N s 314 -13.329947 12 N s 130 -12.883747 5 C s 343 11.110540 13 O s 257 10.825917 10 C px 133 9.437940 5 C pz 199 9.392877 8 C px Vector 161 Occ=0.000000D+00 E= 6.159191D-01 MO Center= -5.3D-01, -3.9D-01, -9.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 12.912727 2 N px 132 -12.638932 5 C py 286 12.407724 11 C px 343 -11.349035 13 O s 14 -10.882020 1 O s 169 10.818592 7 C s 316 10.757002 12 N py 72 10.702456 3 O s 430 8.020468 16 N s 257 -7.375626 10 C px Vector 162 Occ=0.000000D+00 E= 6.214703D-01 MO Center= 6.8D-01, 1.6D-01, 4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 20.345692 12 N py 372 19.062767 14 O s 459 -19.134675 17 O s 343 -17.227360 13 O s 430 14.303305 16 N s 258 -11.611815 10 C py 200 -10.900801 8 C py 103 -10.466309 4 C py 132 10.477196 5 C py 14 9.917632 1 O s Vector 163 Occ=0.000000D+00 E= 6.379220D-01 MO Center= -4.5D-01, -9.9D-01, -4.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 19.067650 1 O s 72 -17.702121 3 O s 44 -17.589865 2 N px 45 8.402544 2 N py 132 8.288142 5 C py 286 -7.988134 11 C px 316 -7.934666 12 N py 430 -7.970577 16 N s 46 -7.372576 2 N pz 343 6.507943 13 O s Vector 164 Occ=0.000000D+00 E= 6.407719D-01 MO Center= -9.5D-02, -1.9D-01, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.172092 7 C s 72 -7.245115 3 O s 257 7.022526 10 C px 488 -6.567282 18 O s 43 6.387230 2 N s 430 6.329566 16 N s 199 5.873393 8 C px 126 -5.736691 5 C s 314 -5.537513 12 N s 223 5.487008 9 C s Vector 165 Occ=0.000000D+00 E= 6.456708D-01 MO Center= 2.0D-01, 3.4D-01, -7.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 16.899509 18 O s 459 -15.688001 17 O s 372 -14.344467 14 O s 431 12.400272 16 N px 316 -12.066768 12 N py 343 10.424789 13 O s 228 9.381230 9 C px 432 8.915098 16 N py 169 -8.187182 7 C s 433 7.452019 16 N pz Vector 166 Occ=0.000000D+00 E= 6.574174D-01 MO Center= 5.5D-02, -5.9D-01, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.245547 7 C s 72 -11.735942 3 O s 316 -10.480324 12 N py 43 10.330933 2 N s 102 10.196527 4 C px 133 10.212689 5 C pz 44 -10.022754 2 N px 372 -8.583260 14 O s 343 8.165193 13 O s 130 -7.849270 5 C s Vector 167 Occ=0.000000D+00 E= 6.644449D-01 MO Center= -1.0D+00, -2.0D-01, -1.3D+00, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.367601 7 C s 459 9.282530 17 O s 43 -9.193038 2 N s 430 -9.110494 16 N s 165 8.267487 7 C s 252 -7.231270 10 C s 200 6.877704 8 C py 103 -6.609010 4 C py 431 -5.640979 16 N px 194 5.542584 8 C s Vector 168 Occ=0.000000D+00 E= 6.664161D-01 MO Center= -1.0D+00, -2.4D-01, -5.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.369710 2 N s 97 -13.921072 4 C s 14 -10.857346 1 O s 488 -9.923639 18 O s 431 -8.560721 16 N px 459 8.433691 17 O s 44 7.472437 2 N px 132 -7.405629 5 C py 194 6.402978 8 C s 103 6.354966 4 C py Vector 169 Occ=0.000000D+00 E= 6.751436D-01 MO Center= -7.1D-01, 2.8D-01, -1.5D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.104533 7 C s 165 10.627963 7 C s 133 8.461270 5 C pz 223 -8.370638 9 C s 194 6.928063 8 C s 130 -6.698288 5 C s 459 6.583012 17 O s 431 -6.439423 16 N px 488 -5.898129 18 O s 14 5.088456 1 O s Vector 170 Occ=0.000000D+00 E= 6.772166D-01 MO Center= -6.4D-01, -1.7D-01, -1.1D+00, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.162922 7 C s 133 7.985818 5 C pz 130 -7.646241 5 C s 430 7.095381 16 N s 199 5.445070 8 C px 165 5.022357 7 C s 459 -5.024808 17 O s 72 -4.964635 3 O s 44 -4.901193 2 N px 102 4.693807 4 C px Vector 171 Occ=0.000000D+00 E= 6.871752D-01 MO Center= 4.6D-01, 4.5D-01, -1.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -8.507093 10 C s 194 7.970380 8 C s 430 -7.949010 16 N s 314 5.570324 12 N s 131 4.213354 5 C px 126 -4.074599 5 C s 315 -4.059727 12 N px 223 3.458732 9 C s 281 -3.474543 11 C s 432 3.359559 16 N py Vector 172 Occ=0.000000D+00 E= 6.905169D-01 MO Center= -3.6D-01, 2.2D-01, -5.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 13.000524 16 N s 316 12.099194 12 N py 286 10.759965 11 C px 44 10.570259 2 N px 72 10.398166 3 O s 343 -10.129160 13 O s 488 -9.756307 18 O s 14 -8.342216 1 O s 199 7.777190 8 C px 372 7.418605 14 O s Vector 173 Occ=0.000000D+00 E= 6.946783D-01 MO Center= -4.0D-01, 7.2D-01, -4.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.480457 7 C s 130 -10.419627 5 C s 430 9.904652 16 N s 199 9.477184 8 C px 431 -9.104418 16 N px 488 -8.895802 18 O s 102 8.566907 4 C px 314 8.402460 12 N s 72 -8.287298 3 O s 133 7.598757 5 C pz Vector 174 Occ=0.000000D+00 E= 7.076912D-01 MO Center= 7.1D-03, 3.6D-01, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.705778 12 N s 126 6.909748 5 C s 252 -6.298933 10 C s 432 5.160617 16 N py 343 -4.994121 13 O s 194 4.956062 8 C s 229 4.526109 9 C py 43 -4.417158 2 N s 165 -4.144853 7 C s 459 -3.632299 17 O s Vector 175 Occ=0.000000D+00 E= 7.186509D-01 MO Center= -1.3D-01, 1.3D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -9.683931 12 N s 257 9.052415 10 C px 252 8.923580 10 C s 194 8.250820 8 C s 132 7.575196 5 C py 199 6.966671 8 C px 372 6.470342 14 O s 228 -6.423532 9 C px 223 -6.307276 9 C s 126 -6.197274 5 C s Vector 176 Occ=0.000000D+00 E= 7.288341D-01 MO Center= -2.7D-01, -1.3D-01, -6.6D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.339848 7 C s 126 -14.483502 5 C s 130 -12.436434 5 C s 165 12.306170 7 C s 133 8.957290 5 C pz 97 8.334138 4 C s 102 7.937044 4 C px 316 -6.108332 12 N py 172 5.997072 7 C pz 314 -5.545378 12 N s Vector 177 Occ=0.000000D+00 E= 7.316151D-01 MO Center= 2.1D-01, 2.1D-01, 1.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.621494 12 N s 546 7.432715 23 H s 252 -7.286060 10 C s 459 -4.601665 17 O s 372 -4.492147 14 O s 401 -4.276923 15 O s 44 -3.812945 2 N px 343 -3.819028 13 O s 126 3.751616 5 C s 431 3.736634 16 N px Vector 178 Occ=0.000000D+00 E= 7.396433D-01 MO Center= -2.9D-01, -1.2D-01, -6.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.094548 7 C s 130 -11.225813 5 C s 43 9.822652 2 N s 133 9.205322 5 C pz 430 7.057608 16 N s 165 6.869595 7 C s 172 6.280097 7 C pz 198 -6.179708 8 C s 459 -5.682191 17 O s 223 -5.565683 9 C s Vector 179 Occ=0.000000D+00 E= 7.480943D-01 MO Center= -1.7D-01, 1.7D-01, 2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.335185 5 C s 252 11.745073 10 C s 281 -9.179355 11 C s 131 -8.638972 5 C px 546 -7.663109 23 H s 314 -7.337597 12 N s 287 6.088897 11 C py 194 -5.964139 8 C s 343 5.760282 13 O s 430 5.733067 16 N s Vector 180 Occ=0.000000D+00 E= 7.590593D-01 MO Center= -2.9D-02, 8.4D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 12.870827 23 H s 401 -10.246482 15 O s 200 10.031874 8 C py 223 8.612214 9 C s 169 6.579723 7 C s 316 -6.067540 12 N py 372 -5.290094 14 O s 130 -5.201576 5 C s 194 5.154032 8 C s 132 -5.096242 5 C py Vector 181 Occ=0.000000D+00 E= 7.696002D-01 MO Center= -1.1D+00, -1.1D-01, -1.7D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.043957 7 C s 165 10.903698 7 C s 130 -8.991590 5 C s 131 8.055290 5 C px 286 6.596293 11 C px 516 -5.627610 20 H s 506 -5.236347 19 H s 257 -5.178164 10 C px 526 -4.678622 21 H s 172 4.615603 7 C pz Vector 182 Occ=0.000000D+00 E= 7.800718D-01 MO Center= 4.9D-02, -7.7D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.331831 7 C s 130 -13.830377 5 C s 43 12.667185 2 N s 430 9.954232 16 N s 133 9.702773 5 C pz 287 -8.380509 11 C py 546 -7.434946 23 H s 102 6.971002 4 C px 536 -6.884954 22 H s 199 6.582391 8 C px Vector 183 Occ=0.000000D+00 E= 8.007058D-01 MO Center= 5.4D-02, -3.4D-01, 4.0D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.267897 9 C s 169 8.979551 7 C s 401 -6.629424 15 O s 131 -6.518149 5 C px 281 5.290337 11 C s 252 -5.082768 10 C s 133 4.700688 5 C pz 165 4.243759 7 C s 43 4.175655 2 N s 126 3.848710 5 C s Vector 184 Occ=0.000000D+00 E= 8.076648D-01 MO Center= 2.6D-01, -2.1D-01, 6.6D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.947805 7 C s 130 -15.786697 5 C s 43 12.583351 2 N s 102 10.796150 4 C px 133 10.608369 5 C pz 199 8.233911 8 C px 72 -6.719071 3 O s 281 -6.602060 11 C s 430 6.175217 16 N s 198 -6.045846 8 C s Vector 185 Occ=0.000000D+00 E= 8.109773D-01 MO Center= -1.3D-01, -4.7D-01, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.962698 4 C s 43 -13.944584 2 N s 430 12.850939 16 N s 252 -11.379551 10 C s 314 9.786034 12 N s 223 9.219262 9 C s 194 -8.952317 8 C s 401 -6.772971 15 O s 488 -6.400554 18 O s 546 6.405627 23 H s Vector 186 Occ=0.000000D+00 E= 8.272259D-01 MO Center= -2.4D-01, 4.1D-03, -2.0D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.510656 16 N s 169 12.478692 7 C s 165 9.885990 7 C s 194 -9.895585 8 C s 130 -7.907638 5 C s 199 6.676203 8 C px 102 5.580492 4 C px 223 4.811866 9 C s 133 4.546230 5 C pz 129 4.356479 5 C pz Vector 187 Occ=0.000000D+00 E= 8.375584D-01 MO Center= 4.6D-01, 2.8D-01, 5.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.331689 9 C s 310 -7.478168 12 N s 195 -6.609786 8 C px 430 -6.231938 16 N s 97 -6.055579 4 C s 194 -6.004420 8 C s 224 -5.394341 9 C px 229 5.132753 9 C py 169 -4.757655 7 C s 165 4.660020 7 C s Vector 188 Occ=0.000000D+00 E= 8.480665D-01 MO Center= 3.1D-01, -6.2D-01, 5.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 17.678475 10 C s 43 -12.143530 2 N s 130 11.601512 5 C s 169 -10.917427 7 C s 314 -9.839189 12 N s 281 -7.035237 11 C s 223 -6.826027 9 C s 97 6.622761 4 C s 165 -5.779508 7 C s 198 5.706575 8 C s Vector 189 Occ=0.000000D+00 E= 8.497345D-01 MO Center= 3.2D-01, 2.7D-01, 2.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.158109 7 C s 169 8.221775 7 C s 430 7.294040 16 N s 130 -5.868652 5 C s 314 -5.743129 12 N s 546 5.741248 23 H s 194 -5.583662 8 C s 199 5.534964 8 C px 401 -5.023387 15 O s 126 -4.854850 5 C s Vector 190 Occ=0.000000D+00 E= 8.681056D-01 MO Center= 6.0D-01, -2.9D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.304160 9 C s 194 -9.702643 8 C s 39 -6.534179 2 N s 97 6.481528 4 C s 430 6.330214 16 N s 310 6.125574 12 N s 488 -4.831697 18 O s 281 -4.199387 11 C s 546 4.125292 23 H s 130 -3.968261 5 C s Vector 191 Occ=0.000000D+00 E= 8.712845D-01 MO Center= 1.8D-01, 8.0D-01, 1.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 7.524396 23 H s 401 -5.708970 15 O s 223 -5.443055 9 C s 165 5.205474 7 C s 314 5.037832 12 N s 194 -4.744486 8 C s 430 4.199998 16 N s 281 4.143963 11 C s 254 3.912804 10 C py 169 3.711646 7 C s Vector 192 Occ=0.000000D+00 E= 8.840523D-01 MO Center= -4.4D-01, -3.0D-01, -3.0D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.930273 4 C s 126 -11.856838 5 C s 169 10.943851 7 C s 165 10.634560 7 C s 223 -10.232418 9 C s 194 8.405780 8 C s 133 6.850801 5 C pz 43 -5.273565 2 N s 282 4.617113 11 C px 401 4.316200 15 O s Vector 193 Occ=0.000000D+00 E= 8.859895D-01 MO Center= -6.5D-01, 2.3D-01, -4.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.961842 7 C s 426 -8.789521 16 N s 43 7.687101 2 N s 252 6.796088 10 C s 130 -6.111508 5 C s 97 -5.727111 4 C s 430 5.075506 16 N s 126 -4.988134 5 C s 223 -4.727351 9 C s 199 4.052514 8 C px Vector 194 Occ=0.000000D+00 E= 8.924503D-01 MO Center= -2.2D-02, -2.4D-01, 2.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 7.945240 23 H s 98 -6.941724 4 C px 281 6.643329 11 C s 128 6.368014 5 C py 195 6.355248 8 C px 401 -6.026766 15 O s 430 5.857766 16 N s 223 -5.705689 9 C s 39 -5.644400 2 N s 426 5.337980 16 N s Vector 195 Occ=0.000000D+00 E= 9.065749D-01 MO Center= -3.6D-01, 1.7D-01, -1.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.867440 11 C s 97 -9.105441 4 C s 254 5.100932 10 C py 165 -4.794427 7 C s 426 -4.280569 16 N s 45 3.999091 2 N py 225 3.908162 9 C py 132 3.651094 5 C py 224 -3.589859 9 C px 196 -3.545073 8 C py Vector 196 Occ=0.000000D+00 E= 9.119003D-01 MO Center= 3.3D-01, 3.5D-01, 2.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.062785 11 C s 257 6.265101 10 C px 224 -6.153492 9 C px 254 5.866360 10 C py 252 -5.671739 10 C s 546 5.016837 23 H s 199 4.852146 8 C px 228 -4.805666 9 C px 283 4.355207 11 C py 126 4.078965 5 C s Vector 197 Occ=0.000000D+00 E= 9.205696D-01 MO Center= 5.9D-02, -1.4D-01, -5.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 22.725541 11 C s 252 -13.985057 10 C s 97 -11.140712 4 C s 98 -8.895557 4 C px 401 7.058246 15 O s 546 -7.046851 23 H s 430 -6.272051 16 N s 43 -6.224222 2 N s 102 -5.081091 4 C px 199 -4.738141 8 C px Vector 198 Occ=0.000000D+00 E= 9.325731D-01 MO Center= -5.0D-01, 5.3D-01, -4.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.770441 7 C s 194 -10.426647 8 C s 169 -9.524235 7 C s 223 8.816787 9 C s 401 -6.328567 15 O s 546 5.534816 23 H s 459 -5.069837 17 O s 130 4.641661 5 C s 97 -4.482120 4 C s 129 4.423091 5 C pz Vector 199 Occ=0.000000D+00 E= 9.591196D-01 MO Center= 5.4D-02, -2.0D-01, 2.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.596941 16 N s 39 5.527518 2 N s 401 -5.285541 15 O s 225 5.120302 9 C py 430 4.793975 16 N s 252 4.514959 10 C s 43 4.370816 2 N s 196 -3.943365 8 C py 253 -3.503588 10 C px 194 -3.329153 8 C s Vector 200 Occ=0.000000D+00 E= 9.673170D-01 MO Center= -1.3D-01, -4.5D-01, -3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.760392 7 C s 133 9.173418 5 C pz 39 7.081650 2 N s 130 -6.110911 5 C s 310 5.038693 12 N s 281 -4.953213 11 C s 401 -4.839484 15 O s 199 4.676419 8 C px 99 4.554743 4 C py 43 4.505239 2 N s Vector 201 Occ=0.000000D+00 E= 9.846745D-01 MO Center= 1.1D+00, -6.5D-02, 3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.470110 7 C s 133 3.623691 5 C pz 259 3.418833 10 C pz 223 -3.255455 9 C s 317 -2.980506 12 N pz 316 -2.866793 12 N py 102 2.693843 4 C px 103 2.513172 4 C py 426 2.472190 16 N s 281 -2.231958 11 C s Vector 202 Occ=0.000000D+00 E= 9.909114D-01 MO Center= -1.0D+00, -3.9D-02, -6.5D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 -3.935774 8 C py 132 3.632569 5 C py 201 2.901874 8 C pz 104 -2.837138 4 C pz 401 2.715397 15 O s 252 -2.674738 10 C s 196 2.378320 8 C py 432 2.342027 16 N py 103 -2.264586 4 C py 546 -2.103751 23 H s Vector 203 Occ=0.000000D+00 E= 9.995572D-01 MO Center= -7.3D-01, -6.7D-02, -5.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.484010 10 C s 310 -4.200212 12 N s 254 4.052226 10 C py 201 3.953519 8 C pz 223 -3.953997 9 C s 104 -3.813386 4 C pz 257 3.587670 10 C px 102 3.380356 4 C px 286 -3.081484 11 C px 44 -3.047158 2 N px Vector 204 Occ=0.000000D+00 E= 1.014999D+00 MO Center= -2.8D-01, 2.8D-02, -5.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.028999 10 C s 225 5.842921 9 C py 401 -5.783358 15 O s 97 5.725219 4 C s 281 -5.116539 11 C s 430 5.057831 16 N s 310 -4.583083 12 N s 39 -4.211022 2 N s 196 -4.045908 8 C py 223 2.945039 9 C s Vector 205 Occ=0.000000D+00 E= 1.024101D+00 MO Center= 2.9D-02, -4.0D-01, -2.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.386734 8 C s 426 -6.549171 16 N s 43 5.987684 2 N s 314 -6.015000 12 N s 126 -5.589803 5 C s 310 -5.502888 12 N s 98 -4.316786 4 C px 132 4.303067 5 C py 253 4.294100 10 C px 281 4.288462 11 C s Vector 206 Occ=0.000000D+00 E= 1.033477D+00 MO Center= 6.2D-01, 1.5D-01, 2.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.271809 9 C s 254 -7.763000 10 C py 252 -7.479910 10 C s 126 -7.038745 5 C s 224 4.329257 9 C px 282 -3.956868 11 C px 431 3.676232 16 N px 401 -3.539690 15 O s 314 3.460638 12 N s 281 -3.366334 11 C s Vector 207 Occ=0.000000D+00 E= 1.048264D+00 MO Center= 1.4D+00, 2.3D-01, 4.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.676740 5 C s 310 -8.590990 12 N s 314 7.629884 12 N s 254 -5.430163 10 C py 165 -4.948676 7 C s 252 4.834041 10 C s 311 4.764965 12 N px 253 4.684479 10 C px 196 4.630854 8 C py 225 -4.438441 9 C py Vector 208 Occ=0.000000D+00 E= 1.049553D+00 MO Center= -1.1D+00, -8.1D-01, -6.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.692605 2 N s 126 9.862656 5 C s 39 -6.684950 2 N s 430 -5.492163 16 N s 99 -4.738770 4 C py 223 -4.614518 9 C s 14 -4.389946 1 O s 97 4.119170 4 C s 195 4.102168 8 C px 41 -3.687059 2 N py Vector 209 Occ=0.000000D+00 E= 1.058477D+00 MO Center= -1.6D-01, 4.2D-01, 3.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.552518 5 C s 252 -11.904884 10 C s 430 10.564835 16 N s 194 -8.008949 8 C s 225 -5.620894 9 C py 97 -5.480287 4 C s 459 -5.282159 17 O s 99 -4.820619 4 C py 228 4.711321 9 C px 223 4.504367 9 C s Vector 210 Occ=0.000000D+00 E= 1.070569D+00 MO Center= 9.4D-02, -2.6D-02, -1.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.532909 5 C s 281 -7.281189 11 C s 169 -7.243239 7 C s 165 -5.696367 7 C s 130 5.163577 5 C s 224 5.005877 9 C px 43 -4.652038 2 N s 97 -4.507132 4 C s 194 4.510985 8 C s 133 -4.457362 5 C pz Vector 211 Occ=0.000000D+00 E= 1.082548D+00 MO Center= 8.4D-02, 1.6D-01, -2.0D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.481364 8 C s 426 -7.610321 16 N s 165 5.935480 7 C s 223 -5.143917 9 C s 196 4.748765 8 C py 253 -4.480812 10 C px 169 4.415500 7 C s 126 -4.352939 5 C s 310 4.055513 12 N s 431 -4.020846 16 N px Vector 212 Occ=0.000000D+00 E= 1.106525D+00 MO Center= 3.1D-01, 1.1D+00, 1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.214509 5 C s 224 11.249807 9 C px 194 10.777749 8 C s 169 -8.202036 7 C s 426 -7.961649 16 N s 252 -7.720309 10 C s 196 7.424394 8 C py 254 -6.039775 10 C py 430 -5.649472 16 N s 165 -5.513259 7 C s Vector 213 Occ=0.000000D+00 E= 1.117004D+00 MO Center= 1.9D-01, -1.0D-01, 1.6D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.891620 11 C s 97 -6.279601 4 C s 310 -5.904516 12 N s 252 -5.654404 10 C s 253 5.548967 10 C px 43 5.314229 2 N s 194 -5.133988 8 C s 223 4.977638 9 C s 430 -4.590080 16 N s 165 4.312318 7 C s Vector 214 Occ=0.000000D+00 E= 1.124163D+00 MO Center= 1.5D-01, 4.5D-02, 4.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.109805 5 C s 169 -7.970437 7 C s 194 -7.694716 8 C s 43 -7.075078 2 N s 99 -6.256213 4 C py 254 5.004274 10 C py 130 4.884312 5 C s 283 4.692698 11 C py 224 -4.196839 9 C px 282 3.728825 11 C px Vector 215 Occ=0.000000D+00 E= 1.144973D+00 MO Center= -4.3D-01, -4.4D-01, -3.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.312600 9 C s 252 -10.476297 10 C s 126 -9.268697 5 C s 97 -9.084310 4 C s 253 8.657653 10 C px 281 8.671179 11 C s 430 6.778323 16 N s 43 -5.667215 2 N s 132 -5.348435 5 C py 39 5.275555 2 N s Vector 216 Occ=0.000000D+00 E= 1.154398D+00 MO Center= 4.3D-01, -1.3D-01, 4.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -11.636833 8 C s 126 11.089109 5 C s 97 -9.731258 4 C s 281 8.896858 11 C s 223 6.836337 9 C s 253 5.454887 10 C px 43 -4.917439 2 N s 282 -4.414421 11 C px 196 4.321324 8 C py 225 -4.002998 9 C py Vector 217 Occ=0.000000D+00 E= 1.160997D+00 MO Center= -4.1D-01, -4.3D-01, -4.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.672695 5 C s 310 8.809743 12 N s 252 -8.345937 10 C s 43 5.687957 2 N s 39 -5.534960 2 N s 196 5.430172 8 C py 253 -4.829880 10 C px 131 -4.434510 5 C px 99 -3.661300 4 C py 224 3.416197 9 C px Vector 218 Occ=0.000000D+00 E= 1.173088D+00 MO Center= -3.3D-01, -6.4D-02, -3.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.758237 5 C s 169 5.114447 7 C s 426 -5.054963 16 N s 194 -4.619153 8 C s 224 -4.593970 9 C px 195 -3.841157 8 C px 310 -3.825170 12 N s 200 2.743492 8 C py 132 -2.651461 5 C py 368 2.662406 14 O s Vector 219 Occ=0.000000D+00 E= 1.175126D+00 MO Center= 1.5D+00, -2.5D-01, 4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 8.060855 10 C s 343 -4.786880 13 O s 430 -4.697753 16 N s 311 3.484057 12 N px 314 3.310984 12 N s 372 -3.216659 14 O s 281 -3.149513 11 C s 286 2.695030 11 C px 310 2.619878 12 N s 488 2.463810 18 O s Vector 220 Occ=0.000000D+00 E= 1.185663D+00 MO Center= -3.7D-01, 1.4D-01, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.313022 9 C s 252 -11.447229 10 C s 281 11.458127 11 C s 126 9.937296 5 C s 97 -9.562409 4 C s 165 9.140200 7 C s 253 7.886030 10 C px 225 -7.190637 9 C py 194 -6.719136 8 C s 169 6.621030 7 C s Vector 221 Occ=0.000000D+00 E= 1.187828D+00 MO Center= -4.5D-01, -3.1D-01, -2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.096901 16 N s 126 -6.066174 5 C s 39 5.551174 2 N s 195 5.076069 8 C px 127 -4.933279 5 C px 401 -4.732706 15 O s 196 -4.365992 8 C py 165 3.948424 7 C s 252 3.762941 10 C s 14 -3.527080 1 O s Vector 222 Occ=0.000000D+00 E= 1.192739D+00 MO Center= -6.2D-01, 1.2D+00, -7.3D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.690287 5 C s 97 -8.366090 4 C s 426 -7.303900 16 N s 459 6.824066 17 O s 281 5.179561 11 C s 99 -4.520346 4 C py 430 -4.369338 16 N s 252 -4.135405 10 C s 127 4.042894 5 C px 196 4.058223 8 C py Vector 223 Occ=0.000000D+00 E= 1.199215D+00 MO Center= -1.0D-02, -1.6D+00, -9.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.148911 7 C s 165 4.850800 7 C s 194 -4.191271 8 C s 281 3.537051 11 C s 310 -3.462084 12 N s 223 3.376004 9 C s 343 3.318617 13 O s 430 -3.330511 16 N s 126 -3.275433 5 C s 43 3.137055 2 N s Vector 224 Occ=0.000000D+00 E= 1.206205D+00 MO Center= -1.9D-01, 3.2D-03, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.633217 11 C s 252 -7.391713 10 C s 223 6.765913 9 C s 253 5.348996 10 C px 194 -5.258937 8 C s 283 3.805834 11 C py 39 -3.339892 2 N s 43 -3.265350 2 N s 225 -3.275876 9 C py 126 2.755402 5 C s Vector 225 Occ=0.000000D+00 E= 1.209835D+00 MO Center= 6.4D-01, -1.3D+00, 6.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.876935 5 C s 97 -5.615451 4 C s 165 -3.722533 7 C s 43 -3.500445 2 N s 194 3.058083 8 C s 223 -2.875213 9 C s 169 -2.809958 7 C s 257 2.698338 10 C px 228 -2.547975 9 C px 286 -2.435582 11 C px Vector 226 Occ=0.000000D+00 E= 1.214098D+00 MO Center= 8.3D-02, 1.1D-01, 2.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.615529 7 C s 39 -6.382324 2 N s 426 5.849111 16 N s 165 5.392464 7 C s 99 -5.102930 4 C py 132 5.041236 5 C py 223 4.835576 9 C s 130 -4.410776 5 C s 281 4.413606 11 C s 133 4.261214 5 C pz Vector 227 Occ=0.000000D+00 E= 1.226909D+00 MO Center= -5.8D-01, -8.7D-01, -4.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.819672 2 N s 72 -7.996736 3 O s 39 6.716537 2 N s 165 -6.171933 7 C s 103 5.565698 4 C py 281 5.542120 11 C s 194 -5.306983 8 C s 287 -5.054191 11 C py 314 4.388670 12 N s 132 -4.028161 5 C py Vector 228 Occ=0.000000D+00 E= 1.228883D+00 MO Center= 4.7D-01, 1.2D+00, 3.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.631276 9 C s 252 -6.015605 10 C s 194 -5.174293 8 C s 253 4.815452 10 C px 126 4.737117 5 C s 310 -4.400420 12 N s 97 -4.213659 4 C s 225 -3.909631 9 C py 201 -3.528814 8 C pz 314 -3.098013 12 N s Vector 229 Occ=0.000000D+00 E= 1.232093D+00 MO Center= 1.0D+00, 3.7D-01, 2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.121323 7 C s 372 -5.063328 14 O s 169 4.311937 7 C s 194 3.746407 8 C s 316 -3.682569 12 N py 312 -3.509523 12 N py 426 -3.313503 16 N s 14 3.195601 1 O s 310 3.142485 12 N s 126 -3.067288 5 C s Vector 230 Occ=0.000000D+00 E= 1.238895D+00 MO Center= -7.0D-02, 8.3D-01, 2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 11.943035 16 N s 314 6.646308 12 N s 169 5.663275 7 C s 488 -5.535496 18 O s 200 -5.446590 8 C py 281 4.876768 11 C s 459 -4.417537 17 O s 343 -4.333520 13 O s 133 3.963112 5 C pz 401 -3.980233 15 O s Vector 231 Occ=0.000000D+00 E= 1.241397D+00 MO Center= 6.2D-01, 4.5D-01, 3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 16.200654 10 C s 281 -10.936265 11 C s 283 -6.584835 11 C py 253 -6.319404 10 C px 39 6.028469 2 N s 225 4.920454 9 C py 99 4.685623 4 C py 546 -4.399530 23 H s 195 -4.130367 8 C px 169 3.913990 7 C s Vector 232 Occ=0.000000D+00 E= 1.249701D+00 MO Center= 4.4D-02, 2.6D-01, 9.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.042424 5 C s 281 6.573677 11 C s 97 -5.817370 4 C s 194 -5.215685 8 C s 99 -4.633551 4 C py 223 4.283568 9 C s 253 4.264111 10 C px 426 4.275145 16 N s 310 -3.940912 12 N s 132 3.499413 5 C py Vector 233 Occ=0.000000D+00 E= 1.257802D+00 MO Center= -6.5D-01, -5.1D-01, -3.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.604456 8 C s 14 7.092192 1 O s 43 -6.929593 2 N s 97 6.534705 4 C s 281 -6.481103 11 C s 126 -5.777153 5 C s 252 -5.377653 10 C s 310 5.267533 12 N s 314 4.757629 12 N s 372 -4.608314 14 O s Vector 234 Occ=0.000000D+00 E= 1.260806D+00 MO Center= 2.7D-01, 2.2D-01, -2.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.279148 9 C s 194 -11.361389 8 C s 169 -7.299997 7 C s 97 -5.541320 4 C s 126 5.535919 5 C s 372 -5.435377 14 O s 459 -5.253971 17 O s 253 5.181124 10 C px 310 -5.006613 12 N s 165 -4.975450 7 C s Vector 235 Occ=0.000000D+00 E= 1.264961D+00 MO Center= 7.1D-01, -2.4D-03, 7.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.037321 8 C s 314 7.737068 12 N s 372 -7.647247 14 O s 43 -6.992694 2 N s 223 -6.476467 9 C s 310 5.215353 12 N s 72 5.170029 3 O s 426 -4.233326 16 N s 224 3.946130 9 C px 257 -3.558338 10 C px Vector 236 Occ=0.000000D+00 E= 1.269596D+00 MO Center= -6.1D-01, 5.2D-01, 7.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -8.768414 18 O s 72 8.524419 3 O s 431 -6.289774 16 N px 44 6.024300 2 N px 169 -5.706746 7 C s 223 5.677174 9 C s 343 -5.180484 13 O s 316 5.060536 12 N py 372 5.079756 14 O s 14 -4.865989 1 O s Vector 237 Occ=0.000000D+00 E= 1.283072D+00 MO Center= -3.6D-01, -6.1D-01, -3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.783345 10 C s 430 7.323017 16 N s 169 6.712835 7 C s 223 -6.507980 9 C s 97 -6.154753 4 C s 195 5.637583 8 C px 488 -5.594453 18 O s 130 -5.425418 5 C s 199 5.212417 8 C px 426 5.136098 16 N s Vector 238 Occ=0.000000D+00 E= 1.288227D+00 MO Center= -4.5D-01, -4.1D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.879238 17 O s 43 8.326471 2 N s 39 8.036178 2 N s 488 -7.763926 18 O s 14 -7.518578 1 O s 372 -7.162053 14 O s 431 -6.795481 16 N px 343 6.369432 13 O s 126 -6.258095 5 C s 316 -6.260564 12 N py Vector 239 Occ=0.000000D+00 E= 1.290657D+00 MO Center= -8.9D-02, -5.2D-01, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.713246 5 C s 314 6.887683 12 N s 43 -6.550685 2 N s 372 -6.126853 14 O s 459 6.003492 17 O s 194 -5.398908 8 C s 97 -5.215169 4 C s 432 -4.678077 16 N py 131 -4.498690 5 C px 252 4.485214 10 C s Vector 240 Occ=0.000000D+00 E= 1.298892D+00 MO Center= -2.1D-01, -2.7D-01, -1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 9.901622 12 N s 169 9.554715 7 C s 72 8.188765 3 O s 343 -7.444111 13 O s 97 6.862506 4 C s 281 -6.307278 11 C s 14 -6.026857 1 O s 44 5.727684 2 N px 488 5.481593 18 O s 310 5.132962 12 N s Vector 241 Occ=0.000000D+00 E= 1.302714D+00 MO Center= -5.6D-01, -6.9D-01, -6.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.151679 5 C s 165 -9.592005 7 C s 169 -8.739374 7 C s 314 -6.938226 12 N s 43 6.183089 2 N s 343 6.093084 13 O s 133 -4.394340 5 C pz 257 4.167310 10 C px 130 3.972279 5 C s 103 3.711407 4 C py Vector 242 Occ=0.000000D+00 E= 1.311800D+00 MO Center= 1.7D-01, 4.1D-01, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.675276 8 C s 281 -9.112152 11 C s 343 7.971599 13 O s 223 -7.498936 9 C s 252 5.945539 10 C s 314 -4.542585 12 N s 283 -4.411929 11 C py 316 -4.324313 12 N py 195 4.144474 8 C px 224 3.906408 9 C px Vector 243 Occ=0.000000D+00 E= 1.318521D+00 MO Center= -1.0D+00, 6.1D-01, -3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.202692 17 O s 488 -7.918891 18 O s 223 -7.240681 9 C s 126 -6.925263 5 C s 314 6.449326 12 N s 430 -6.206144 16 N s 397 5.062421 15 O s 97 4.836966 4 C s 254 4.810009 10 C py 257 -4.829328 10 C px Vector 244 Occ=0.000000D+00 E= 1.333750D+00 MO Center= 1.2D-01, 1.9D-01, -5.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 21.557750 11 C s 169 12.680851 7 C s 252 -8.545693 10 C s 72 7.659425 3 O s 343 7.594176 13 O s 314 -7.165062 12 N s 430 7.050046 16 N s 133 6.749557 5 C pz 223 -6.691635 9 C s 283 6.235203 11 C py Vector 245 Occ=0.000000D+00 E= 1.338874D+00 MO Center= 3.3D-01, 3.7D-02, 7.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.193770 4 C s 254 13.296185 10 C py 43 -12.043502 2 N s 282 9.587718 11 C px 224 -9.111116 9 C px 223 -8.615047 9 C s 194 -7.198515 8 C s 14 7.154003 1 O s 225 6.195789 9 C py 98 5.819970 4 C px Vector 246 Occ=0.000000D+00 E= 1.340921D+00 MO Center= -3.9D-01, -4.3D-01, -4.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.146398 7 C s 14 -8.509672 1 O s 43 8.212353 2 N s 97 8.068374 4 C s 133 6.820990 5 C pz 252 -6.110771 10 C s 314 5.794151 12 N s 130 -5.719111 5 C s 194 -5.689873 8 C s 39 -4.823184 2 N s Vector 247 Occ=0.000000D+00 E= 1.354438D+00 MO Center= 3.9D-02, 2.2D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 13.026990 16 N s 223 -11.790651 9 C s 488 -9.729873 18 O s 126 9.097819 5 C s 252 -7.221683 10 C s 372 -6.761020 14 O s 195 6.381459 8 C px 281 6.281956 11 C s 316 -5.492873 12 N py 455 5.346326 17 O s Vector 248 Occ=0.000000D+00 E= 1.356430D+00 MO Center= -6.2D-01, -1.1D+00, -3.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.944519 2 N s 430 9.850917 16 N s 126 -7.369728 5 C s 68 7.224046 3 O s 14 -7.001829 1 O s 372 -6.936257 14 O s 459 -6.135603 17 O s 103 5.785274 4 C py 314 5.548481 12 N s 72 -4.879387 3 O s Vector 249 Occ=0.000000D+00 E= 1.368252D+00 MO Center= 6.0D-01, 1.6D-01, 3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.501001 1 O s 430 7.712551 16 N s 459 -7.411438 17 O s 98 6.977999 4 C px 252 -6.844786 10 C s 282 6.819028 11 C px 372 -6.361442 14 O s 314 6.325602 12 N s 126 6.187515 5 C s 195 -5.329439 8 C px Vector 250 Occ=0.000000D+00 E= 1.376995D+00 MO Center= -4.6D-01, 1.4D+00, 2.9D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.918964 16 N s 459 -12.185714 17 O s 169 10.872902 7 C s 43 8.716815 2 N s 126 -7.326363 5 C s 484 7.043488 18 O s 432 6.849296 16 N py 200 -6.674762 8 C py 199 6.572465 8 C px 130 -5.980292 5 C s Vector 251 Occ=0.000000D+00 E= 1.378535D+00 MO Center= 3.4D-01, 1.6D-02, 2.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.875405 11 C s 314 -9.082135 12 N s 343 8.367349 13 O s 43 -8.216188 2 N s 72 7.603384 3 O s 98 -7.075687 4 C px 97 -6.740030 4 C s 225 5.950078 9 C py 257 5.412376 10 C px 252 5.084767 10 C s Vector 252 Occ=0.000000D+00 E= 1.385877D+00 MO Center= -2.0D-01, -7.0D-01, -1.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.246114 4 C s 223 -10.194826 9 C s 281 -9.212124 11 C s 282 8.983704 11 C px 14 7.671031 1 O s 254 7.585141 10 C py 430 -7.461309 16 N s 252 -7.176678 10 C s 98 7.068527 4 C px 459 6.739623 17 O s Vector 253 Occ=0.000000D+00 E= 1.394129D+00 MO Center= 6.5D-01, 4.6D-01, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.817709 12 N s 343 -11.244026 13 O s 223 -8.048095 9 C s 339 7.001160 13 O s 488 -6.863447 18 O s 257 -5.772742 10 C px 430 5.470251 16 N s 316 4.634899 12 N py 254 -4.480536 10 C py 281 -4.353802 11 C s Vector 254 Occ=0.000000D+00 E= 1.404160D+00 MO Center= -1.1D-02, 6.0D-01, -3.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.316822 7 C s 314 -12.619498 12 N s 97 12.344401 4 C s 372 12.310102 14 O s 194 11.957483 8 C s 281 -10.330961 11 C s 126 -8.675554 5 C s 252 8.239941 10 C s 133 7.096652 5 C pz 130 -6.885764 5 C s Vector 255 Occ=0.000000D+00 E= 1.411438D+00 MO Center= -5.1D-01, 2.9D-01, -3.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.986763 17 O s 225 -7.956555 9 C py 223 7.867043 9 C s 126 7.341972 5 C s 72 7.053408 3 O s 132 -7.043144 5 C py 14 -6.728130 1 O s 44 6.593111 2 N px 252 -6.502303 10 C s 314 -5.746936 12 N s Vector 256 Occ=0.000000D+00 E= 1.422343D+00 MO Center= -5.0D-01, -5.1D-02, -3.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.403767 18 O s 97 9.525618 4 C s 43 -9.178087 2 N s 223 9.106995 9 C s 459 -8.372971 17 O s 431 7.712085 16 N px 165 -6.467042 7 C s 169 -6.388887 7 C s 372 6.051370 14 O s 316 5.820383 12 N py Vector 257 Occ=0.000000D+00 E= 1.428321D+00 MO Center= -4.6D-01, -6.6D-02, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -17.614230 4 C s 43 17.092908 2 N s 488 9.862722 18 O s 126 8.753118 5 C s 14 -7.668889 1 O s 397 7.660027 15 O s 430 -7.376249 16 N s 225 -6.175593 9 C py 169 5.795003 7 C s 223 5.812837 9 C s Vector 258 Occ=0.000000D+00 E= 1.433214D+00 MO Center= -3.7D-01, -8.1D-02, -3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 10.811259 17 O s 43 10.613212 2 N s 72 -9.481614 3 O s 488 -7.623492 18 O s 431 -6.056213 16 N px 68 5.411163 3 O s 281 -5.117748 11 C s 44 -4.933732 2 N px 430 -4.866198 16 N s 455 -4.810086 17 O s Vector 259 Occ=0.000000D+00 E= 1.436716D+00 MO Center= -3.4D-01, -7.1D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.896580 5 C s 194 -15.729649 8 C s 72 -11.604721 3 O s 14 10.651604 1 O s 314 -10.367245 12 N s 44 -9.116328 2 N px 257 6.847486 10 C px 99 -6.058039 4 C py 97 -5.845814 4 C s 165 5.837170 7 C s Vector 260 Occ=0.000000D+00 E= 1.442558D+00 MO Center= -9.2D-01, -2.8D-01, -5.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.724810 16 N s 281 -11.904273 11 C s 72 9.588358 3 O s 488 -9.380555 18 O s 44 7.851873 2 N px 169 7.050411 7 C s 254 -6.708010 10 C py 194 -5.728735 8 C s 165 5.177822 7 C s 43 -5.129022 2 N s Vector 261 Occ=0.000000D+00 E= 1.449316D+00 MO Center= 3.6D-01, -7.0D-02, 5.4D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 11.040792 10 C py 281 8.059427 11 C s 194 -6.940759 8 C s 430 6.142854 16 N s 14 5.770525 1 O s 283 4.529417 11 C py 224 -3.858268 9 C px 72 -3.564801 3 O s 397 3.471561 15 O s 312 -3.321879 12 N py Vector 262 Occ=0.000000D+00 E= 1.454159D+00 MO Center= 5.6D-01, -1.2D-01, -2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 14.686202 14 O s 316 13.337617 12 N py 281 12.370993 11 C s 343 -11.462229 13 O s 223 -8.248875 9 C s 430 8.137716 16 N s 488 -7.291339 18 O s 194 6.937590 8 C s 368 -6.507549 14 O s 14 5.858496 1 O s Vector 263 Occ=0.000000D+00 E= 1.463654D+00 MO Center= -4.0D-01, -8.4D-02, -7.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.432521 7 C s 97 15.427257 4 C s 126 -13.909497 5 C s 194 13.760058 8 C s 165 11.576451 7 C s 130 -10.671196 5 C s 133 10.604755 5 C pz 314 9.998005 12 N s 372 -6.860438 14 O s 225 6.545451 9 C py Vector 264 Occ=0.000000D+00 E= 1.476091D+00 MO Center= 7.6D-01, 5.9D-02, 5.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 -12.573924 12 N py 343 12.255248 13 O s 194 11.813773 8 C s 430 -10.933299 16 N s 254 -9.019630 10 C py 223 8.683163 9 C s 372 -8.019020 14 O s 72 -7.439649 3 O s 165 -7.224799 7 C s 286 -7.184358 11 C px Vector 265 Occ=0.000000D+00 E= 1.486989D+00 MO Center= 9.2D-03, -4.8D-01, -3.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.721559 4 C s 281 -11.422283 11 C s 126 -10.713477 5 C s 194 9.639411 8 C s 169 -8.547156 7 C s 165 -6.818114 7 C s 314 6.802830 12 N s 282 6.506405 11 C px 223 -6.336017 9 C s 14 5.901309 1 O s Vector 266 Occ=0.000000D+00 E= 1.493203D+00 MO Center= 2.7D-01, 2.7D-01, 2.3D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.647428 9 C s 194 -7.688894 8 C s 97 -7.544005 4 C s 165 6.465395 7 C s 252 -5.131641 10 C s 225 -4.957983 9 C py 430 4.767106 16 N s 372 -4.619745 14 O s 397 4.627320 15 O s 368 4.153714 14 O s Vector 267 Occ=0.000000D+00 E= 1.496749D+00 MO Center= -3.3D-01, 1.6D-01, -7.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.471138 5 C s 254 -6.529605 10 C py 281 -6.323287 11 C s 169 -6.152800 7 C s 223 6.078780 9 C s 97 -4.894714 4 C s 224 4.765302 9 C px 252 4.580766 10 C s 426 -4.267316 16 N s 14 4.103520 1 O s Vector 268 Occ=0.000000D+00 E= 1.506506D+00 MO Center= -1.6D-01, -7.7D-01, -3.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.802280 5 C s 98 11.988043 4 C px 282 11.969269 11 C px 254 9.628345 10 C py 223 -9.407977 9 C s 281 -7.781815 11 C s 97 7.552626 4 C s 10 6.600861 1 O s 14 -6.320344 1 O s 99 -6.306404 4 C py Vector 269 Occ=0.000000D+00 E= 1.510357D+00 MO Center= -2.0D-01, 1.5D-01, -2.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 18.852066 4 C s 252 18.816097 10 C s 126 -17.681394 5 C s 281 -11.397511 11 C s 430 9.641355 16 N s 127 -7.933101 5 C px 223 -7.462991 9 C s 459 -7.422174 17 O s 225 6.855970 9 C py 253 -6.364693 10 C px Vector 270 Occ=0.000000D+00 E= 1.516905D+00 MO Center= 8.5D-02, -9.1D-01, -1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -11.492221 7 C s 72 10.786180 3 O s 44 9.441248 2 N px 43 -9.381609 2 N s 102 -8.535202 4 C px 165 -8.562990 7 C s 126 7.686317 5 C s 343 -7.579869 13 O s 316 7.224240 12 N py 254 6.839043 10 C py Vector 271 Occ=0.000000D+00 E= 1.526201D+00 MO Center= -1.5D-01, -4.5D-02, -8.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.714606 7 C s 430 8.489135 16 N s 459 -8.305405 17 O s 14 -5.632085 1 O s 432 5.256576 16 N py 43 5.182562 2 N s 194 -5.070725 8 C s 165 4.798663 7 C s 200 -4.599974 8 C py 130 -4.488116 5 C s Vector 272 Occ=0.000000D+00 E= 1.535375D+00 MO Center= -1.3D-01, 1.4D+00, 1.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 27.388216 9 C s 252 -19.444242 10 C s 281 10.983717 11 C s 194 -9.191374 8 C s 546 9.081541 23 H s 401 -7.933663 15 O s 488 -7.741930 18 O s 253 7.434796 10 C px 195 -7.189393 8 C px 455 -5.948044 17 O s Vector 273 Occ=0.000000D+00 E= 1.543930D+00 MO Center= -5.8D-01, 2.6D-01, -8.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 21.702823 5 C s 195 9.972507 8 C px 224 7.788384 9 C px 99 -6.805511 4 C py 98 6.762692 4 C px 223 -6.569770 9 C s 14 -5.775756 1 O s 197 5.786467 8 C pz 43 5.737485 2 N s 252 -5.273582 10 C s Vector 274 Occ=0.000000D+00 E= 1.547263D+00 MO Center= -9.7D-02, -3.2D-01, 4.9D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 22.236841 10 C s 281 -17.890328 11 C s 97 16.115022 4 C s 126 -15.206614 5 C s 98 7.409825 4 C px 169 7.153841 7 C s 283 -7.055080 11 C py 196 -5.990937 8 C py 484 5.543556 18 O s 253 -5.301682 10 C px Vector 275 Occ=0.000000D+00 E= 1.585203D+00 MO Center= -4.0D-01, 4.9D-01, -2.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -16.025583 9 C s 126 15.089589 5 C s 97 -12.922175 4 C s 194 10.863190 8 C s 281 9.597782 11 C s 99 -8.171695 4 C py 430 -6.942950 16 N s 195 5.903021 8 C px 283 5.281966 11 C py 165 5.173047 7 C s Vector 276 Occ=0.000000D+00 E= 1.591386D+00 MO Center= -3.2D-01, -3.0D-01, -5.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.628786 4 C s 194 11.595227 8 C s 281 -11.595332 11 C s 223 -10.682785 9 C s 282 6.377304 11 C px 98 6.205721 4 C px 165 -5.708571 7 C s 169 -5.711043 7 C s 252 5.234908 10 C s 130 4.837048 5 C s Vector 277 Occ=0.000000D+00 E= 1.593713D+00 MO Center= 3.1D-01, -2.2D-01, 5.3D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 26.837244 11 C s 252 -18.567101 10 C s 165 -10.027444 7 C s 254 9.114115 10 C py 97 -8.466302 4 C s 283 7.937419 11 C py 169 -7.028641 7 C s 430 -6.445161 16 N s 39 -4.921156 2 N s 102 -4.506147 4 C px Vector 278 Occ=0.000000D+00 E= 1.601874D+00 MO Center= -4.5D-01, 1.6D-01, -3.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 25.116730 9 C s 126 23.472433 5 C s 194 -21.676633 8 C s 252 -19.894269 10 C s 169 -13.121404 7 C s 225 -10.814862 9 C py 43 -9.191241 2 N s 196 7.625684 8 C py 130 6.974404 5 C s 397 6.715577 15 O s Vector 279 Occ=0.000000D+00 E= 1.612232D+00 MO Center= 1.3D-01, 5.1D-01, 6.6D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -16.549687 9 C s 194 16.253915 8 C s 126 -12.271311 5 C s 252 9.306451 10 C s 165 -7.524794 7 C s 169 -7.091911 7 C s 224 6.310799 9 C px 195 6.175111 8 C px 397 -5.844657 15 O s 225 5.709122 9 C py Vector 280 Occ=0.000000D+00 E= 1.621274D+00 MO Center= -6.0D-01, 6.0D-01, -5.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.655015 11 C s 169 -11.485442 7 C s 126 9.966588 5 C s 194 -8.899593 8 C s 252 -8.918648 10 C s 97 -8.682925 4 C s 130 7.307017 5 C s 133 -4.951785 5 C pz 165 -4.219857 7 C s 99 -4.110984 4 C py Vector 281 Occ=0.000000D+00 E= 1.625333D+00 MO Center= -7.7D-01, -7.4D-01, -5.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.383490 5 C s 99 -7.750944 4 C py 223 -7.277954 9 C s 252 -6.650722 10 C s 283 6.369010 11 C py 254 6.151595 10 C py 165 5.816991 7 C s 281 5.435816 11 C s 129 5.232723 5 C pz 39 -5.183161 2 N s Vector 282 Occ=0.000000D+00 E= 1.637114D+00 MO Center= -5.1D-01, -3.1D-01, -3.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.015048 5 C s 430 -6.355701 16 N s 196 6.129287 8 C py 169 -5.497291 7 C s 426 -4.912691 16 N s 127 4.690545 5 C px 130 4.648937 5 C s 225 -4.615850 9 C py 165 -3.989105 7 C s 488 3.789708 18 O s Vector 283 Occ=0.000000D+00 E= 1.643048D+00 MO Center= -1.8D-01, -4.6D-01, -3.7D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.876378 5 C s 194 -13.222452 8 C s 223 11.422041 9 C s 252 -8.588256 10 C s 196 7.465605 8 C py 225 -5.995947 9 C py 426 -4.948072 16 N s 397 4.344588 15 O s 169 4.182117 7 C s 99 -4.019631 4 C py Vector 284 Occ=0.000000D+00 E= 1.659988D+00 MO Center= -7.4D-01, -1.2D-01, -5.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.074327 5 C s 281 10.666241 11 C s 252 -9.924289 10 C s 169 8.838867 7 C s 194 -6.171364 8 C s 196 5.812844 8 C py 165 5.316978 7 C s 130 -5.034456 5 C s 314 4.306608 12 N s 128 4.195036 5 C py Vector 285 Occ=0.000000D+00 E= 1.668377D+00 MO Center= 1.7D+00, 4.0D-02, 4.7D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.897071 5 C s 128 4.815931 5 C py 223 -4.313502 9 C s 97 3.579236 4 C s 195 3.292158 8 C px 484 -3.262378 18 O s 196 3.185377 8 C py 43 -3.096897 2 N s 455 2.877302 17 O s 224 2.641019 9 C px Vector 286 Occ=0.000000D+00 E= 1.678383D+00 MO Center= 1.2D-01, 1.7D-01, -2.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.239669 4 C s 126 -7.320979 5 C s 43 -5.928926 2 N s 224 -5.851635 9 C px 129 -5.259682 5 C pz 195 -5.088968 8 C px 98 -5.050857 4 C px 128 3.427905 5 C py 430 -3.044701 16 N s 93 -3.013153 4 C s Vector 287 Occ=0.000000D+00 E= 1.685074D+00 MO Center= -2.7D-01, -5.0D-02, -3.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.158454 11 C s 223 -6.273707 9 C s 254 5.810008 10 C py 426 5.463637 16 N s 126 -4.781054 5 C s 39 -4.653899 2 N s 430 4.476132 16 N s 165 -4.400941 7 C s 252 4.375695 10 C s 196 -4.318912 8 C py Vector 288 Occ=0.000000D+00 E= 1.693529D+00 MO Center= -1.8D-01, 2.1D-01, -4.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.224594 5 C s 281 -7.183874 11 C s 165 -5.346825 7 C s 169 -4.871962 7 C s 122 -4.724688 5 C s 426 -4.685220 16 N s 310 4.170069 12 N s 430 4.109319 16 N s 196 3.821429 8 C py 145 -3.788160 5 C dzz Vector 289 Occ=0.000000D+00 E= 1.716283D+00 MO Center= -9.4D-01, -9.4D-02, -5.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.909439 8 C s 281 -9.354192 11 C s 97 7.939815 4 C s 426 -7.171418 16 N s 126 6.154951 5 C s 225 -4.863323 9 C py 98 4.567372 4 C px 252 4.167863 10 C s 196 3.978542 8 C py 43 -3.805376 2 N s Vector 290 Occ=0.000000D+00 E= 1.722720D+00 MO Center= -2.8D-01, -7.4D-01, -3.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.733628 9 C s 281 10.375753 11 C s 252 -8.430424 10 C s 126 -7.742955 5 C s 225 -7.647412 9 C py 426 -6.864751 16 N s 194 -6.053236 8 C s 196 4.882324 8 C py 169 4.679390 7 C s 195 -4.619239 8 C px Vector 291 Occ=0.000000D+00 E= 1.728740D+00 MO Center= -2.4D-01, -9.8D-01, -1.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.897721 5 C s 194 -13.524481 8 C s 223 10.231403 9 C s 97 -8.739869 4 C s 39 7.946980 2 N s 281 6.594514 11 C s 310 -5.825874 12 N s 252 -5.237770 10 C s 224 -4.803794 9 C px 253 4.823832 10 C px Vector 292 Occ=0.000000D+00 E= 1.746025D+00 MO Center= 3.5D-01, -6.4D-01, -1.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.681362 9 C s 194 -8.998841 8 C s 310 -8.477670 12 N s 253 6.905450 10 C px 126 -6.450294 5 C s 224 -6.456892 9 C px 195 -5.484596 8 C px 43 -4.724278 2 N s 225 -4.429038 9 C py 97 4.061408 4 C s Vector 293 Occ=0.000000D+00 E= 1.762207D+00 MO Center= -9.9D-01, -5.9D-02, -6.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 13.843689 10 C s 223 -10.010733 9 C s 225 7.899490 9 C py 194 7.763624 8 C s 98 -6.961591 4 C px 283 -6.865596 11 C py 397 -6.211624 15 O s 253 -6.081301 10 C px 99 5.300521 4 C py 196 -5.075021 8 C py Vector 294 Occ=0.000000D+00 E= 1.776619D+00 MO Center= -7.7D-01, -6.9D-02, -7.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 -7.371541 10 C py 225 -7.319407 9 C py 196 6.924321 8 C py 126 5.726025 5 C s 224 5.338256 9 C px 282 -5.201670 11 C px 223 5.018764 9 C s 194 -4.398718 8 C s 98 -4.318094 4 C px 197 4.022697 8 C pz Vector 295 Occ=0.000000D+00 E= 1.792816D+00 MO Center= 1.4D-01, 9.5D-01, 1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.136251 4 C s 196 8.032966 8 C py 169 -7.632687 7 C s 281 -7.614158 11 C s 427 -6.488724 16 N px 430 -5.229187 16 N s 484 -4.783171 18 O s 225 -4.405899 9 C py 130 4.143133 5 C s 165 -4.140372 7 C s Vector 296 Occ=0.000000D+00 E= 1.805456D+00 MO Center= -5.0D-01, 1.2D-01, -3.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 22.187428 5 C s 122 -7.133953 5 C s 140 -5.100909 5 C dxx 127 4.876916 5 C px 281 -4.855554 11 C s 224 4.557474 9 C px 39 -4.244764 2 N s 196 4.029307 8 C py 145 -4.006079 5 C dzz 165 -3.755403 7 C s Vector 297 Occ=0.000000D+00 E= 1.820696D+00 MO Center= 1.7D-01, -2.5D-01, -1.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.439720 11 C s 310 -7.298404 12 N s 224 -5.699032 9 C px 253 5.633695 10 C px 195 -5.445079 8 C px 196 -4.788455 8 C py 39 -4.726262 2 N s 126 4.642290 5 C s 223 4.503471 9 C s 99 -4.290172 4 C py Vector 298 Occ=0.000000D+00 E= 1.825980D+00 MO Center= 9.5D-01, -1.7D-01, 2.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.038974 10 C s 126 -3.519147 5 C s 97 3.327288 4 C s 131 -3.119926 5 C px 165 -3.038301 7 C s 281 -2.592529 11 C s 98 -2.514694 4 C px 254 -2.432452 10 C py 282 -2.206537 11 C px 546 2.159325 23 H s Vector 299 Occ=0.000000D+00 E= 1.846640D+00 MO Center= -3.1D-01, 2.8D-01, -1.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.665852 9 C s 426 -7.925163 16 N s 195 -6.125372 8 C px 97 -5.936846 4 C s 225 -4.853537 9 C py 310 -4.478218 12 N s 196 4.328847 8 C py 428 3.763971 16 N py 397 3.464383 15 O s 253 3.437525 10 C px Vector 300 Occ=0.000000D+00 E= 1.857174D+00 MO Center= -1.1D+00, -4.0D-02, -1.1D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 15.044407 7 C s 126 -12.591209 5 C s 161 -7.458055 7 C s 223 5.850044 9 C s 182 -5.491818 7 C dyy 179 -4.843152 7 C dxx 122 4.695171 5 C s 102 4.159572 4 C px 168 4.095951 7 C pz 143 3.905133 5 C dyy Vector 301 Occ=0.000000D+00 E= 1.868472D+00 MO Center= -6.6D-01, 9.3D-02, -2.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.535573 10 C s 126 5.765472 5 C s 223 -5.605593 9 C s 225 5.031631 9 C py 97 3.781167 4 C s 281 -3.366714 11 C s 122 -3.261933 5 C s 196 -3.061152 8 C py 397 -2.933814 15 O s 140 -2.762686 5 C dxx Vector 302 Occ=0.000000D+00 E= 1.894998D+00 MO Center= 3.7D-01, -3.3D-01, 2.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.950740 5 C s 223 6.803990 9 C s 281 5.527129 11 C s 253 5.288621 10 C px 426 -4.560692 16 N s 196 4.399671 8 C py 310 -4.420320 12 N s 195 -4.221742 8 C px 311 4.027843 12 N px 428 3.838340 16 N py Vector 303 Occ=0.000000D+00 E= 1.919185D+00 MO Center= -1.1D+00, -3.8D-01, -7.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.474680 5 C s 223 9.218384 9 C s 194 -8.467531 8 C s 281 7.870768 11 C s 252 -7.131615 10 C s 253 5.637111 10 C px 165 -5.542080 7 C s 97 -5.334490 4 C s 225 -4.213928 9 C py 161 3.861403 7 C s Vector 304 Occ=0.000000D+00 E= 1.951533D+00 MO Center= -3.2D-02, -1.3D+00, -1.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 12.107826 10 C px 310 -10.712407 12 N s 194 -10.645543 8 C s 223 9.941075 9 C s 126 9.350468 5 C s 97 -7.917923 4 C s 39 7.580748 2 N s 99 7.434493 4 C py 225 -7.000913 9 C py 311 5.916774 12 N px Vector 305 Occ=0.000000D+00 E= 1.967726D+00 MO Center= 4.6D-01, -1.5D-01, 1.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.576348 5 C s 165 -4.546399 7 C s 310 -4.267867 12 N s 122 -4.137879 5 C s 43 4.103966 2 N s 140 -3.928773 5 C dxx 39 -3.851366 2 N s 430 3.831221 16 N s 97 -3.803269 4 C s 130 -3.379281 5 C s Vector 306 Occ=0.000000D+00 E= 1.982491D+00 MO Center= -1.8D-01, 5.1D-01, 4.2D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -10.801899 16 N s 196 9.860443 8 C py 252 -6.955349 10 C s 223 6.290320 9 C s 195 -6.170314 8 C px 428 5.920919 16 N py 427 -4.504444 16 N px 39 4.364455 2 N s 225 -4.246835 9 C py 281 3.806089 11 C s Vector 307 Occ=0.000000D+00 E= 2.001640D+00 MO Center= 1.5D+00, -5.4D-01, 5.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.486952 9 C s 426 -5.982768 16 N s 254 -5.677504 10 C py 39 -5.444585 2 N s 312 5.337767 12 N py 195 -4.682891 8 C px 310 -4.654525 12 N s 368 3.861882 14 O s 41 -3.260149 2 N py 98 -3.025317 4 C px Vector 308 Occ=0.000000D+00 E= 2.023557D+00 MO Center= 1.9D-01, -3.6D-03, 7.5D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -10.815440 16 N s 281 10.405879 11 C s 310 -9.354063 12 N s 253 6.443444 10 C px 126 -5.404559 5 C s 98 -4.368990 4 C px 196 4.309489 8 C py 430 3.870104 16 N s 225 -3.803309 9 C py 128 3.766823 5 C py Vector 309 Occ=0.000000D+00 E= 2.031216D+00 MO Center= 4.7D-01, -9.5D-01, 1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.578395 2 N s 281 -9.012515 11 C s 426 -8.832243 16 N s 223 8.594576 9 C s 254 -7.398597 10 C py 126 5.870603 5 C s 310 5.584168 12 N s 225 -5.464177 9 C py 43 -5.376893 2 N s 196 5.250306 8 C py Vector 310 Occ=0.000000D+00 E= 2.048901D+00 MO Center= -9.7D-01, -8.1D-01, -2.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.741654 2 N s 426 -8.485752 16 N s 281 8.281871 11 C s 98 -6.135331 4 C px 97 -5.227677 4 C s 99 5.205158 4 C py 196 5.156206 8 C py 282 -4.946115 11 C px 43 -4.802183 2 N s 40 4.221835 2 N px Vector 311 Occ=0.000000D+00 E= 2.057158D+00 MO Center= 1.6D-01, -4.5D-01, 8.7D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 15.320415 12 N s 39 -13.074047 2 N s 426 -10.327477 16 N s 253 -6.199100 10 C px 97 5.940438 4 C s 43 5.428212 2 N s 128 4.206303 5 C py 98 -4.179783 4 C px 195 -4.159151 8 C px 169 4.098337 7 C s Vector 312 Occ=0.000000D+00 E= 2.065112D+00 MO Center= -1.8D-01, 1.4D-01, 3.9D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.407200 9 C s 39 11.373822 2 N s 195 -10.729187 8 C px 43 -6.074996 2 N s 99 6.046697 4 C py 254 -5.526314 10 C py 194 -4.785974 8 C s 224 -4.797018 9 C px 310 -4.560851 12 N s 428 4.269037 16 N py Vector 313 Occ=0.000000D+00 E= 2.082378D+00 MO Center= -1.3D+00, 7.9D-01, -3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 14.146207 16 N s 194 -9.449053 8 C s 281 8.942305 11 C s 128 8.472456 5 C py 98 -8.223319 4 C px 430 -5.970008 16 N s 282 -5.125666 11 C px 310 -4.588568 12 N s 253 4.118717 10 C px 100 -3.997987 4 C pz Vector 314 Occ=0.000000D+00 E= 2.091677D+00 MO Center= 2.1D-01, 1.4D-01, 1.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.364581 11 C s 254 7.781925 10 C py 310 7.525259 12 N s 98 -6.759047 4 C px 39 -5.471594 2 N s 283 5.199767 11 C py 97 -4.817977 4 C s 196 -4.811631 8 C py 99 -4.263212 4 C py 223 -4.019773 9 C s Vector 315 Occ=0.000000D+00 E= 2.109617D+00 MO Center= 1.5D-02, 1.0D+00, 2.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.150529 11 C s 98 -5.723099 4 C px 169 -5.029411 7 C s 195 -4.868936 8 C px 254 4.529616 10 C py 224 -4.426914 9 C px 196 -3.805799 8 C py 126 -3.636495 5 C s 97 -3.585413 4 C s 253 3.542974 10 C px Vector 316 Occ=0.000000D+00 E= 2.118410D+00 MO Center= -4.1D-01, 1.1D+00, 7.0D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 7.379690 5 C py 401 5.551517 15 O s 546 -5.412583 23 H s 97 5.085358 4 C s 254 -4.723189 10 C py 225 -4.500288 9 C py 196 4.392199 8 C py 194 -4.107680 8 C s 99 3.262062 4 C py 169 -3.253098 7 C s Vector 317 Occ=0.000000D+00 E= 2.144384D+00 MO Center= 3.7D-01, 8.3D-01, 3.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.385577 12 N s 196 4.353864 8 C py 252 -3.983814 10 C s 225 -3.907754 9 C py 129 3.877133 5 C pz 314 -3.544201 12 N s 39 3.251106 2 N s 130 2.961896 5 C s 430 -2.900655 16 N s 97 -2.825158 4 C s Vector 318 Occ=0.000000D+00 E= 2.150871D+00 MO Center= -4.8D-01, 5.1D-01, -1.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.690408 5 C s 310 10.122588 12 N s 196 8.338919 8 C py 169 7.508870 7 C s 99 -6.563254 4 C py 281 -6.029488 11 C s 223 -5.440042 9 C s 127 5.140931 5 C px 253 -5.038641 10 C px 426 -4.861287 16 N s Vector 319 Occ=0.000000D+00 E= 2.181423D+00 MO Center= 9.9D-01, -1.3D+00, 3.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.365679 10 C s 169 -3.276857 7 C s 98 3.237610 4 C px 298 2.684774 11 C dyy 126 2.540516 5 C s 194 -2.317496 8 C s 112 2.238707 4 C dxy 295 -2.247565 11 C dxx 269 2.161829 10 C dyy 267 -2.111991 10 C dxy Vector 320 Occ=0.000000D+00 E= 2.216036D+00 MO Center= 7.7D-01, 1.0D+00, 4.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.159854 11 C s 98 -3.659180 4 C px 282 -3.196629 11 C px 310 -3.039087 12 N s 97 -2.963178 4 C s 223 2.877630 9 C s 253 2.693484 10 C px 254 -2.281605 10 C py 39 -2.234661 2 N s 252 -1.837651 10 C s Vector 321 Occ=0.000000D+00 E= 2.221310D+00 MO Center= -7.2D-01, -2.1D+00, -2.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.902601 9 C s 281 -4.517517 11 C s 195 -4.091715 8 C px 426 -3.655926 16 N s 194 -3.571980 8 C s 196 2.998617 8 C py 254 -2.993591 10 C py 112 -2.506508 4 C dxy 225 -2.336437 9 C py 39 2.299827 2 N s Vector 322 Occ=0.000000D+00 E= 2.273170D+00 MO Center= 3.4D-01, -4.8D-01, 1.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.105889 11 C s 97 -5.356052 4 C s 535 5.072147 22 H s 296 5.003966 11 C dxy 39 -4.405114 2 N s 283 3.520142 11 C py 252 -3.465278 10 C s 298 -3.338532 11 C dyy 254 3.247605 10 C py 112 3.060845 4 C dxy Vector 323 Occ=0.000000D+00 E= 2.316837D+00 MO Center= -5.0D-01, 1.2D+00, 1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 16.135144 16 N s 126 -7.237786 5 C s 196 -6.766928 8 C py 401 -5.271845 15 O s 225 4.818098 9 C py 535 4.241516 22 H s 422 -3.916372 16 N s 546 3.713694 23 H s 266 3.570955 10 C dxx 296 3.521241 11 C dxy Vector 324 Occ=0.000000D+00 E= 2.331283D+00 MO Center= 7.3D-02, 2.1D-01, 2.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.104436 2 N s 310 3.244269 12 N s 238 -3.145040 9 C dxy 43 -2.619776 2 N s 169 -2.232169 7 C s 266 2.184229 10 C dxx 209 -1.982026 8 C dxy 225 1.989577 9 C py 130 1.847567 5 C s 240 -1.848738 9 C dyy Vector 325 Occ=0.000000D+00 E= 2.349383D+00 MO Center= 2.6D-01, 1.6D-01, 2.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 5.654832 16 N s 39 -4.368869 2 N s 535 -4.298153 22 H s 225 3.835598 9 C py 196 -3.690717 8 C py 298 3.185917 11 C dyy 401 -3.076664 15 O s 296 -2.983524 11 C dxy 43 -2.940691 2 N s 252 2.828070 10 C s Vector 326 Occ=0.000000D+00 E= 2.362642D+00 MO Center= 3.6D-01, 1.2D+00, 4.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.705908 2 N s 310 -2.017083 12 N s 169 1.811959 7 C s 238 -1.715223 9 C dxy 97 1.504597 4 C s 209 -1.492303 8 C dxy 328 -1.436176 12 N dyz 430 1.329737 16 N s 130 -1.155312 5 C s 427 -1.033125 16 N px Vector 327 Occ=0.000000D+00 E= 2.378468D+00 MO Center= -5.3D-01, -1.6D+00, -1.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.056571 7 C s 535 3.101719 22 H s 133 2.608212 5 C pz 43 2.579118 2 N s 426 2.570375 16 N s 130 -2.524844 5 C s 296 2.495065 11 C dxy 298 -2.312928 11 C dyy 266 2.034762 10 C dxx 112 1.922726 4 C dxy Vector 328 Occ=0.000000D+00 E= 2.422866D+00 MO Center= 1.1D+00, -8.7D-02, 4.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.699629 12 N s 281 -3.692341 11 C s 327 -3.251163 12 N dyy 324 -3.188842 12 N dxx 306 -2.819789 12 N s 314 2.688814 12 N s 253 -2.646595 10 C px 426 -2.470588 16 N s 43 -2.357863 2 N s 266 2.198046 10 C dxx Vector 329 Occ=0.000000D+00 E= 2.438010D+00 MO Center= 5.0D-01, -3.2D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.930984 2 N s 223 4.089799 9 C s 126 -2.672940 5 C s 310 -2.645419 12 N s 194 -2.629010 8 C s 99 2.374966 4 C py 53 -2.177660 2 N dxx 195 -1.867718 8 C px 430 1.768314 16 N s 254 -1.753812 10 C py Vector 330 Occ=0.000000D+00 E= 2.477291D+00 MO Center= -3.8D-01, 1.4D+00, 2.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 4.054169 17 O s 126 3.541567 5 C s 209 -3.130382 8 C dxy 223 3.052075 9 C s 238 -2.941005 9 C dxy 43 -2.544734 2 N s 440 -2.538292 16 N dxx 211 2.520224 8 C dyy 310 -2.518543 12 N s 399 -2.433337 15 O py Vector 331 Occ=0.000000D+00 E= 2.512690D+00 MO Center= 7.8D-01, 1.3D+00, 6.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 14.138893 15 O s 426 -7.317142 16 N s 225 -7.224160 9 C py 310 -5.365865 12 N s 196 5.283708 8 C py 252 -4.949561 10 C s 398 -4.945829 15 O px 240 -4.063417 9 C dyy 545 -3.818229 23 H s 430 3.429753 16 N s Vector 332 Occ=0.000000D+00 E= 2.561312D+00 MO Center= -6.4D-01, 1.2D+00, 5.0D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.145781 5 C s 455 -4.939633 17 O s 296 4.114943 11 C dxy 99 -3.878985 4 C py 194 -3.823469 8 C s 283 3.175533 11 C py 112 3.151481 4 C dxy 238 -3.125699 9 C dxy 484 -3.126189 18 O s 39 -3.084244 2 N s Vector 333 Occ=0.000000D+00 E= 2.598076D+00 MO Center= 5.2D-01, 1.7D-01, 3.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.840385 15 O s 225 -3.674302 9 C py 252 -2.920032 10 C s 310 -2.908670 12 N s 219 -2.887863 9 C s 368 2.900811 14 O s 545 -2.772704 23 H s 267 -2.570096 10 C dxy 398 -2.474466 15 O px 430 2.468684 16 N s Vector 334 Occ=0.000000D+00 E= 2.617388D+00 MO Center= 4.3D-01, 1.3D+00, 4.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 6.553959 9 C py 194 5.252874 8 C s 397 -5.188718 15 O s 223 -4.952007 9 C s 401 -4.667785 15 O s 195 4.153126 8 C px 455 4.108032 17 O s 430 4.065259 16 N s 399 3.914169 15 O py 252 3.711591 10 C s Vector 335 Occ=0.000000D+00 E= 2.634587D+00 MO Center= 6.7D-01, 5.1D-01, 4.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.639285 16 N s 455 6.381835 17 O s 339 -4.991082 13 O s 310 4.725776 12 N s 426 -3.809749 16 N s 428 -3.593587 16 N py 10 -3.391632 1 O s 195 3.202687 8 C px 39 3.139628 2 N s 43 -3.152072 2 N s Vector 336 Occ=0.000000D+00 E= 2.643626D+00 MO Center= -9.1D-01, -9.8D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.428248 2 N s 43 -5.971992 2 N s 68 -5.975187 3 O s 169 -5.350239 7 C s 10 -4.912759 1 O s 97 -3.530911 4 C s 69 -2.946142 3 O px 130 2.767346 5 C s 282 -2.423456 11 C px 126 2.325593 5 C s Vector 337 Occ=0.000000D+00 E= 2.657539D+00 MO Center= 7.1D-01, 5.0D-01, 5.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 5.485515 14 O s 455 4.032459 17 O s 310 -3.840829 12 N s 484 -3.859968 18 O s 314 3.533103 12 N s 428 -3.524912 16 N py 195 3.232786 8 C px 10 -3.136380 1 O s 427 -3.144949 16 N px 370 2.831998 14 O py Vector 338 Occ=0.000000D+00 E= 2.664957D+00 MO Center= 7.3D-01, 1.8D-01, 3.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.589619 13 O s 312 -5.526849 12 N py 68 -4.796138 3 O s 484 4.020030 18 O s 368 -3.974342 14 O s 128 -3.606950 5 C py 426 -3.180864 16 N s 40 -3.044240 2 N px 39 3.014730 2 N s 132 -2.846419 5 C py Vector 339 Occ=0.000000D+00 E= 2.691838D+00 MO Center= -3.2D-01, 8.3D-01, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.770006 9 C s 484 7.542815 18 O s 195 -7.065027 8 C px 426 -5.772218 16 N s 368 5.534004 14 O s 427 5.315325 16 N px 254 -5.206939 10 C py 312 5.178613 12 N py 169 4.969249 7 C s 455 -4.458789 17 O s Vector 340 Occ=0.000000D+00 E= 2.697546D+00 MO Center= -1.9D-01, -2.2D+00, -1.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.135114 1 O s 281 -7.965042 11 C s 68 -7.242363 3 O s 40 -7.089016 2 N px 98 6.492539 4 C px 312 4.751344 12 N py 41 4.476322 2 N py 126 4.346914 5 C s 339 -4.171254 13 O s 368 3.956586 14 O s Vector 341 Occ=0.000000D+00 E= 2.720894D+00 MO Center= -6.3D-01, 6.1D-01, -1.5D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.876512 8 C s 430 -7.352497 16 N s 126 -5.076793 5 C s 484 -4.529092 18 O s 97 4.100037 4 C s 296 4.009758 11 C dxy 459 3.891131 17 O s 546 -3.580247 23 H s 314 3.366691 12 N s 112 3.347270 4 C dxy Vector 342 Occ=0.000000D+00 E= 2.790420D+00 MO Center= -6.7D-02, 1.1D+00, 6.9D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -5.188411 9 C s 238 -5.128629 9 C dxy 281 -5.107779 11 C s 97 4.800285 4 C s 314 4.282255 12 N s 209 -4.049771 8 C dxy 257 -3.846392 10 C px 252 3.171090 10 C s 195 3.147065 8 C px 372 -3.050356 14 O s Vector 343 Occ=0.000000D+00 E= 2.805722D+00 MO Center= -5.7D-01, -2.0D+00, -1.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.884788 2 N s 281 -5.243969 11 C s 39 4.207612 2 N s 430 -3.821746 16 N s 72 -3.491505 3 O s 14 -3.043492 1 O s 98 2.810936 4 C px 283 -2.711173 11 C py 128 -2.697516 5 C py 112 2.432516 4 C dxy Vector 344 Occ=0.000000D+00 E= 2.837662D+00 MO Center= 1.8D+00, 1.3D-01, 6.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.963447 12 N s 310 5.430771 12 N s 430 -4.218457 16 N s 223 -3.905862 9 C s 426 -3.892695 16 N s 97 3.832303 4 C s 253 -3.486205 10 C px 282 3.389286 11 C px 372 -3.348467 14 O s 43 -2.987294 2 N s Vector 345 Occ=0.000000D+00 E= 2.858136D+00 MO Center= 6.9D-01, 4.3D-02, 2.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.928096 9 C s 97 -4.820039 4 C s 267 -4.232045 10 C dxy 169 -3.961247 7 C s 314 -3.554424 12 N s 310 -3.508949 12 N s 194 -3.476107 8 C s 219 -3.323373 9 C s 39 3.218767 2 N s 430 -3.158569 16 N s Vector 346 Occ=0.000000D+00 E= 2.902868D+00 MO Center= -3.5D-01, -1.4D-01, -2.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.232578 7 C s 43 5.785130 2 N s 130 -5.010244 5 C s 397 4.895022 15 O s 133 4.199137 5 C pz 102 4.151993 4 C px 39 4.106687 2 N s 281 -4.030940 11 C s 72 -3.845233 3 O s 225 -3.738416 9 C py Vector 347 Occ=0.000000D+00 E= 2.931722D+00 MO Center= -7.6D-01, 9.4D-01, -4.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.214159 5 C s 169 5.247023 7 C s 426 5.153528 16 N s 397 -4.551860 15 O s 430 3.717981 16 N s 133 3.296561 5 C pz 130 -2.996420 5 C s 223 -2.789705 9 C s 545 2.620392 23 H s 488 -2.580036 18 O s Vector 348 Occ=0.000000D+00 E= 2.951545D+00 MO Center= 8.1D-03, 1.1D-02, -2.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.102726 5 C s 169 -4.417638 7 C s 224 4.428949 9 C px 430 -4.084433 16 N s 281 -3.564028 11 C s 397 3.545492 15 O s 195 3.458819 8 C px 199 -3.258043 8 C px 130 2.813170 5 C s 133 -2.806909 5 C pz Vector 349 Occ=0.000000D+00 E= 2.981445D+00 MO Center= -3.0D-01, -2.1D-01, -7.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.070889 5 C s 281 -7.207660 11 C s 98 5.747569 4 C px 194 -5.753828 8 C s 196 4.953765 8 C py 169 -3.803298 7 C s 282 3.790157 11 C px 430 -3.341112 16 N s 130 3.038933 5 C s 197 2.929991 8 C pz Vector 350 Occ=0.000000D+00 E= 3.015860D+00 MO Center= 1.8D-01, 1.3D-01, -2.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.317533 5 C s 223 -4.268932 9 C s 98 3.452491 4 C px 43 -3.235945 2 N s 195 3.100944 8 C px 397 2.978341 15 O s 97 -2.380184 4 C s 130 2.296965 5 C s 282 2.271655 11 C px 169 -2.189618 7 C s Vector 351 Occ=0.000000D+00 E= 3.028167D+00 MO Center= 1.6D-02, -2.3D-01, -4.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.242274 4 C s 281 -6.036180 11 C s 126 -5.729154 5 C s 252 4.406659 10 C s 430 3.391399 16 N s 132 -3.161932 5 C py 253 -3.166066 10 C px 310 2.781659 12 N s 426 2.480340 16 N s 223 -2.462286 9 C s Vector 352 Occ=0.000000D+00 E= 3.041748D+00 MO Center= -2.6D-01, 1.1D+00, -3.5D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.776748 9 C s 546 -4.535025 23 H s 430 3.806072 16 N s 545 2.587723 23 H s 254 -2.199519 10 C py 99 2.174282 4 C py 128 2.179766 5 C py 455 -1.902903 17 O s 310 -1.882816 12 N s 488 -1.765914 18 O s Vector 353 Occ=0.000000D+00 E= 3.050875D+00 MO Center= 3.6D-02, 6.5D-01, 7.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.041978 11 C s 546 3.851604 23 H s 132 -3.289556 5 C py 283 3.167407 11 C py 254 3.028170 10 C py 39 -2.609248 2 N s 98 -2.417789 4 C px 224 -2.335494 9 C px 432 -2.298863 16 N py 223 -2.248285 9 C s Vector 354 Occ=0.000000D+00 E= 3.074014D+00 MO Center= -4.4D-01, 8.8D-03, -1.2D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.935524 7 C s 126 -7.293122 5 C s 194 5.402256 8 C s 281 5.082594 11 C s 130 -4.340773 5 C s 98 -3.781629 4 C px 43 3.445729 2 N s 515 3.416011 20 H s 430 3.195496 16 N s 122 3.144330 5 C s Vector 355 Occ=0.000000D+00 E= 3.141553D+00 MO Center= -1.2D-01, 1.7D-01, -1.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.115204 9 C s 281 4.411432 11 C s 252 -3.514053 10 C s 14 -3.229677 1 O s 97 -2.961564 4 C s 147 2.831319 6 H s 253 2.769242 10 C px 286 2.497019 11 C px 44 2.346387 2 N px 254 -2.190851 10 C py Vector 356 Occ=0.000000D+00 E= 3.161359D+00 MO Center= -2.3D-01, -2.9D-01, -3.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.004570 4 C s 281 -3.626224 11 C s 194 3.177228 8 C s 372 3.026428 14 O s 316 2.725355 12 N py 535 -2.435758 22 H s 147 -2.317618 6 H s 310 2.323864 12 N s 253 -2.036465 10 C px 277 2.008306 11 C s Vector 357 Occ=0.000000D+00 E= 3.185331D+00 MO Center= 6.9D-02, -9.7D-02, -1.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.845254 11 C s 316 -2.185076 12 N py 254 2.075328 10 C py 126 -1.932347 5 C s 343 1.779183 13 O s 252 -1.705732 10 C s 283 1.676039 11 C py 372 -1.621352 14 O s 224 -1.539407 9 C px 515 -1.523506 20 H s Vector 358 Occ=0.000000D+00 E= 3.210669D+00 MO Center= -4.5D-01, -1.3D-01, -4.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.941077 5 C s 97 -8.397497 4 C s 194 -7.315163 8 C s 252 -6.782666 10 C s 281 6.510339 11 C s 223 4.054867 9 C s 283 4.032690 11 C py 165 3.591343 7 C s 99 -3.516354 4 C py 14 -3.492986 1 O s Vector 359 Occ=0.000000D+00 E= 3.293301D+00 MO Center= -9.4D-01, -9.7D-03, -1.0D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.403748 11 C s 430 -4.166423 16 N s 147 -3.138998 6 H s 252 -3.110512 10 C s 455 -2.865259 17 O s 223 2.711457 9 C s 165 -2.592852 7 C s 127 -2.512225 5 C px 169 -2.492778 7 C s 199 -2.464702 8 C px Vector 360 Occ=0.000000D+00 E= 3.304719D+00 MO Center= -7.0D-01, 3.8D-01, -9.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.139366 16 N s 126 5.913407 5 C s 455 3.680092 17 O s 459 -3.558431 17 O s 488 -3.171426 18 O s 200 -3.100562 8 C py 165 -2.537703 7 C s 426 -2.398150 16 N s 196 2.348929 8 C py 97 -2.257431 4 C s Vector 361 Occ=0.000000D+00 E= 3.306752D+00 MO Center= -2.9D-01, -6.4D-01, -5.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.128027 2 N s 126 5.927248 5 C s 165 -4.168472 7 C s 72 -3.997512 3 O s 10 3.136710 1 O s 397 2.714516 15 O s 314 2.497043 12 N s 14 -2.469051 1 O s 515 2.344751 20 H s 287 -2.327894 11 C py Vector 362 Occ=0.000000D+00 E= 3.339959D+00 MO Center= -5.2D-01, 7.4D-01, -5.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.033862 16 N s 455 5.934261 17 O s 343 5.877343 13 O s 459 -5.868921 17 O s 126 4.836616 5 C s 314 -3.617218 12 N s 316 -3.435738 12 N py 339 -3.330285 13 O s 14 -2.733686 1 O s 372 -2.422641 14 O s Vector 363 Occ=0.000000D+00 E= 3.342965D+00 MO Center= 4.3D-01, -8.3D-01, -8.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.082444 2 N s 314 -8.580624 12 N s 14 -6.651446 1 O s 10 6.131356 1 O s 343 5.594287 13 O s 339 -4.594013 13 O s 368 -3.696348 14 O s 372 3.470840 14 O s 72 -3.108551 3 O s 459 -3.016542 17 O s Vector 364 Occ=0.000000D+00 E= 3.373021D+00 MO Center= -2.7D-01, 2.0D-01, -2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.524290 3 O s 459 7.256997 17 O s 455 -6.554576 17 O s 343 6.176358 13 O s 68 -6.103311 3 O s 314 -5.788780 12 N s 430 -5.619882 16 N s 339 -4.880945 13 O s 43 -4.036699 2 N s 44 3.440789 2 N px Vector 365 Occ=0.000000D+00 E= 3.390128D+00 MO Center= -2.8D-01, -1.0D+00, -1.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.137190 1 O s 72 -8.956503 3 O s 44 -6.416068 2 N px 10 -6.052672 1 O s 488 -6.079684 18 O s 459 5.827913 17 O s 68 5.763696 3 O s 126 4.890470 5 C s 169 -4.801938 7 C s 45 4.130540 2 N py Vector 366 Occ=0.000000D+00 E= 3.394733D+00 MO Center= -1.1D+00, 3.2D-01, -3.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.215192 18 O s 72 -8.790091 3 O s 484 -8.275952 18 O s 68 6.838548 3 O s 430 -6.431822 16 N s 43 5.194631 2 N s 44 -5.146489 2 N px 397 -4.962451 15 O s 431 4.966317 16 N px 14 4.502291 1 O s Vector 367 Occ=0.000000D+00 E= 3.401015D+00 MO Center= 1.3D+00, 2.9D-01, 5.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 12.174002 13 O s 372 -9.748812 14 O s 316 -9.296780 12 N py 339 -8.954298 13 O s 488 8.325673 18 O s 368 6.420888 14 O s 14 6.288240 1 O s 484 -6.043338 18 O s 459 -5.866755 17 O s 10 -4.966699 1 O s Vector 368 Occ=0.000000D+00 E= 3.410017D+00 MO Center= 7.1D-01, -4.5D-01, 2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.248031 5 C s 372 9.266668 14 O s 368 -8.097834 14 O s 314 -7.229974 12 N s 484 -6.243827 18 O s 488 5.788685 18 O s 72 5.639027 3 O s 281 5.254753 11 C s 316 4.547820 12 N py 196 4.221580 8 C py Vector 369 Occ=0.000000D+00 E= 3.418514D+00 MO Center= -2.0D-01, -3.3D-01, -1.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.834097 17 O s 455 -5.800446 17 O s 430 -5.666398 16 N s 343 5.007042 13 O s 72 -4.732065 3 O s 316 -4.707927 12 N py 372 -4.647765 14 O s 488 -4.168120 18 O s 432 -4.021902 16 N py 68 3.983924 3 O s Vector 370 Occ=0.000000D+00 E= 3.440673D+00 MO Center= 2.6D-01, 4.0D-01, 3.4D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 4.217866 13 O s 223 4.103782 9 C s 314 -3.501970 12 N s 459 3.486930 17 O s 397 3.416317 15 O s 339 -3.259470 13 O s 225 -3.190639 9 C py 43 3.084528 2 N s 132 -3.027652 5 C py 126 -2.963298 5 C s Vector 371 Occ=0.000000D+00 E= 3.445179D+00 MO Center= 2.5D-01, -7.6D-01, 9.7D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.243748 1 O s 281 6.163695 11 C s 372 5.821044 14 O s 10 -5.705332 1 O s 43 -5.607029 2 N s 314 -5.144713 12 N s 103 -3.754658 4 C py 368 -3.654635 14 O s 97 -3.566618 4 C s 316 3.256535 12 N py Vector 372 Occ=0.000000D+00 E= 3.470614D+00 MO Center= 2.6D-01, 3.1D-01, 9.0D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 10.024314 15 O s 194 -7.937745 8 C s 281 5.429693 11 C s 225 -5.384947 9 C py 252 -5.296537 10 C s 430 4.768607 16 N s 223 4.739323 9 C s 43 -4.048681 2 N s 196 3.967633 8 C py 459 -3.847598 17 O s Vector 373 Occ=0.000000D+00 E= 3.483038D+00 MO Center= 6.4D-01, -5.9D-02, 1.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.751522 5 C s 314 5.338789 12 N s 252 -5.029120 10 C s 459 -4.606089 17 O s 196 4.442188 8 C py 343 -4.460792 13 O s 194 -4.000850 8 C s 397 3.835103 15 O s 455 3.697068 17 O s 484 -3.422281 18 O s Vector 374 Occ=0.000000D+00 E= 3.504232D+00 MO Center= -2.5D-01, -4.2D-01, -4.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.029646 4 C s 281 -6.527277 11 C s 252 5.956875 10 C s 283 -4.769018 11 C py 99 4.486527 4 C py 430 -4.498573 16 N s 254 -3.501737 10 C py 43 -3.401220 2 N s 397 -3.239736 15 O s 253 -2.963353 10 C px Vector 375 Occ=0.000000D+00 E= 3.510512D+00 MO Center= -1.6D-01, 7.6D-02, -1.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.643593 16 N s 372 3.905568 14 O s 43 -3.699640 2 N s 488 -3.677689 18 O s 397 -3.500968 15 O s 223 -3.372108 9 C s 14 3.258395 1 O s 195 3.234858 8 C px 200 -3.158729 8 C py 224 2.911647 9 C px Vector 376 Occ=0.000000D+00 E= 3.539259D+00 MO Center= -1.7D-01, -2.2D-02, -3.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.373590 5 C s 165 -8.304714 7 C s 169 -8.080527 7 C s 281 -6.383881 11 C s 223 -4.177686 9 C s 130 4.034412 5 C s 133 -2.996324 5 C pz 168 -2.770539 7 C pz 430 -2.491392 16 N s 122 -2.444549 5 C s Vector 377 Occ=0.000000D+00 E= 3.563504D+00 MO Center= -4.0D-01, 1.8D-02, -3.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.335691 2 N s 281 -5.745205 11 C s 169 5.710509 7 C s 126 -5.314558 5 C s 165 4.707103 7 C s 223 3.746007 9 C s 130 -2.982494 5 C s 283 -2.909814 11 C py 314 2.807316 12 N s 102 2.641296 4 C px Vector 378 Occ=0.000000D+00 E= 3.584809D+00 MO Center= -1.8D-01, 9.0D-02, -5.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -6.565634 7 C s 126 6.284384 5 C s 165 -5.610845 7 C s 194 -4.954759 8 C s 223 4.663590 9 C s 397 3.815571 15 O s 97 -3.352615 4 C s 225 -3.260539 9 C py 253 2.905540 10 C px 168 -2.758340 7 C pz Vector 379 Occ=0.000000D+00 E= 3.607213D+00 MO Center= -2.6D-02, -3.1D-01, -1.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.066346 5 C s 252 -11.213614 10 C s 97 -7.845575 4 C s 169 -6.720241 7 C s 281 5.492913 11 C s 253 4.879999 10 C px 225 -4.815878 9 C py 283 4.766388 11 C py 430 -4.392089 16 N s 196 3.974250 8 C py Vector 380 Occ=0.000000D+00 E= 3.630390D+00 MO Center= 1.1D-01, -2.0D-01, -2.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.769505 5 C s 252 -5.650762 10 C s 169 -4.879268 7 C s 430 -3.844076 16 N s 196 3.566498 8 C py 43 -3.371178 2 N s 314 3.108244 12 N s 127 2.674939 5 C px 130 2.544118 5 C s 99 -2.409736 4 C py Vector 381 Occ=0.000000D+00 E= 3.642734D+00 MO Center= 2.0D-01, -3.6D-02, -1.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -3.611049 8 C s 128 3.324073 5 C py 97 2.552620 4 C s 430 2.535725 16 N s 126 -2.223754 5 C s 99 2.063493 4 C py 98 -1.862715 4 C px 252 1.623320 10 C s 459 -1.487855 17 O s 127 -1.463128 5 C px Vector 382 Occ=0.000000D+00 E= 3.663630D+00 MO Center= 4.7D-02, 3.2D-01, -1.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.811792 9 C s 97 -4.312284 4 C s 314 -4.279657 12 N s 127 3.858138 5 C px 195 -3.076454 8 C px 257 2.608807 10 C px 169 2.517008 7 C s 147 2.502726 6 H s 430 -2.505476 16 N s 39 -2.454837 2 N s Vector 383 Occ=0.000000D+00 E= 3.670818D+00 MO Center= -1.4D-01, 2.9D-01, -1.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.115867 12 N s 281 3.062208 11 C s 426 -2.807613 16 N s 98 -2.580600 4 C px 97 -2.567143 4 C s 430 2.507156 16 N s 397 -2.326498 15 O s 194 -2.262238 8 C s 126 2.102976 5 C s 127 2.095211 5 C px Vector 384 Occ=0.000000D+00 E= 3.677455D+00 MO Center= 1.3D-01, 3.4D-02, -1.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.301701 7 C s 97 -4.533056 4 C s 169 4.041208 7 C s 129 2.755320 5 C pz 43 2.609749 2 N s 195 2.353406 8 C px 14 -2.182514 1 O s 168 2.160919 7 C pz 194 -1.986256 8 C s 99 -1.960370 4 C py Vector 385 Occ=0.000000D+00 E= 3.697565D+00 MO Center= -3.0D-02, -3.0D-01, -2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.231220 10 C s 126 -5.649451 5 C s 165 -5.040477 7 C s 281 -4.462159 11 C s 169 -3.523647 7 C s 129 -3.420226 5 C pz 194 3.221697 8 C s 14 -3.007255 1 O s 253 -2.599331 10 C px 127 -2.406435 5 C px Vector 386 Occ=0.000000D+00 E= 3.700515D+00 MO Center= -5.3D-01, -1.8D-01, -9.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 4.219736 7 C s 169 3.983196 7 C s 252 3.931031 10 C s 314 -3.825103 12 N s 39 3.189926 2 N s 126 -2.926750 5 C s 99 2.874415 4 C py 283 -2.678912 11 C py 43 2.585578 2 N s 254 -2.506568 10 C py Vector 387 Occ=0.000000D+00 E= 3.715914D+00 MO Center= 1.9D-01, 1.3D-01, -2.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.770363 10 C s 126 3.703240 5 C s 194 -2.952389 8 C s 225 -2.356102 9 C py 253 2.262295 10 C px 397 1.981321 15 O s 515 1.831153 20 H s 98 1.721991 4 C px 162 -1.596877 7 C px 147 -1.585827 6 H s Vector 388 Occ=0.000000D+00 E= 3.723704D+00 MO Center= -5.0D-01, -1.7D-01, -8.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.379402 4 C s 165 -3.500719 7 C s 426 -2.860812 16 N s 223 -2.778066 9 C s 194 2.652205 8 C s 430 -2.519649 16 N s 282 2.425428 11 C px 515 -2.273947 20 H s 169 -2.234467 7 C s 254 2.165987 10 C py Vector 389 Occ=0.000000D+00 E= 3.735230D+00 MO Center= 1.4D-02, -1.7D-01, -2.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -3.092097 8 C s 223 -3.039569 9 C s 127 2.999767 5 C px 430 2.909286 16 N s 169 2.534249 7 C s 254 2.408335 10 C py 147 2.362174 6 H s 126 2.178969 5 C s 282 2.037017 11 C px 252 1.985560 10 C s Vector 390 Occ=0.000000D+00 E= 3.778910D+00 MO Center= -4.2D-01, -7.4D-03, -5.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.374390 10 C s 254 -3.181614 10 C py 283 -2.957244 11 C py 314 -2.235128 12 N s 282 -2.184290 11 C px 281 -2.167784 11 C s 99 1.995772 4 C py 196 1.942637 8 C py 257 1.939674 10 C px 39 1.751091 2 N s Vector 391 Occ=0.000000D+00 E= 3.784598D+00 MO Center= -9.2D-01, -2.3D-02, -1.4D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 3.587213 5 C px 430 2.814263 16 N s 166 -2.742564 7 C px 43 2.608489 2 N s 488 -2.364996 18 O s 515 1.917453 20 H s 484 1.761817 18 O s 72 -1.736510 3 O s 147 1.704021 6 H s 148 1.681420 6 H s Vector 392 Occ=0.000000D+00 E= 3.795835D+00 MO Center= -6.4D-01, -3.0D-01, -1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 4.151086 5 C py 126 2.842580 5 C s 195 2.050170 8 C px 167 -1.969475 7 C py 180 1.901901 7 C dxy 196 1.887535 8 C py 223 -1.696727 9 C s 484 -1.660024 18 O s 43 -1.497033 2 N s 197 1.438200 8 C pz Vector 393 Occ=0.000000D+00 E= 3.816277D+00 MO Center= -3.6D-01, 2.4D-01, -3.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 5.332256 8 C px 98 -4.236224 4 C px 281 3.874446 11 C s 224 3.416952 9 C px 194 3.295795 8 C s 223 -3.209351 9 C s 282 -3.150215 11 C px 97 -2.902899 4 C s 430 -2.821662 16 N s 128 2.728524 5 C py Vector 394 Occ=0.000000D+00 E= 3.827020D+00 MO Center= -2.2D-01, -4.5D-01, -2.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.791990 9 C s 252 -5.651918 10 C s 194 -5.056964 8 C s 97 4.053298 4 C s 225 -3.489713 9 C py 196 3.363243 8 C py 128 3.209764 5 C py 397 3.079141 15 O s 253 2.789973 10 C px 141 2.372061 5 C dxy Vector 395 Occ=0.000000D+00 E= 3.831113D+00 MO Center= -4.8D-01, 1.6D-02, -6.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 5.856121 5 C py 223 -4.201949 9 C s 97 3.853168 4 C s 98 -3.856691 4 C px 126 -3.800890 5 C s 252 3.480614 10 C s 283 -3.092521 11 C py 99 3.031957 4 C py 430 3.035759 16 N s 196 2.601274 8 C py Vector 396 Occ=0.000000D+00 E= 3.861975D+00 MO Center= -4.0D-01, -3.6D-01, -4.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.592028 4 C s 126 -5.263233 5 C s 99 3.008672 4 C py 535 -2.936411 22 H s 128 2.319110 5 C py 129 -2.323017 5 C pz 525 2.173461 21 H s 147 2.042888 6 H s 225 2.006536 9 C py 277 1.912227 11 C s Vector 397 Occ=0.000000D+00 E= 3.882878D+00 MO Center= -3.4D-01, -3.2D-02, -6.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.560949 9 C s 194 -6.055772 8 C s 126 4.667888 5 C s 252 -4.173098 10 C s 281 -3.900182 11 C s 254 -3.073465 10 C py 225 -2.861119 9 C py 97 2.303142 4 C s 296 -2.291826 11 C dxy 253 2.255626 10 C px Vector 398 Occ=0.000000D+00 E= 3.896397D+00 MO Center= -4.7D-01, -3.3D-01, -3.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.913100 5 C s 252 -6.058777 10 C s 194 -4.659545 8 C s 281 3.539976 11 C s 223 3.090730 9 C s 97 -2.931668 4 C s 225 -2.902111 9 C py 196 2.820017 8 C py 122 -2.326536 5 C s 430 -2.018111 16 N s Vector 399 Occ=0.000000D+00 E= 3.916110D+00 MO Center= -5.8D-01, 1.8D-01, -2.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.777721 7 C s 194 7.530472 8 C s 126 -6.071330 5 C s 223 -5.509507 9 C s 133 4.034503 5 C pz 97 3.997719 4 C s 130 -3.521118 5 C s 129 -2.721234 5 C pz 147 2.293936 6 H s 98 -2.224141 4 C px Vector 400 Occ=0.000000D+00 E= 3.923642D+00 MO Center= 7.1D-02, 3.7D-01, 1.9D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.361968 5 C s 97 -6.656784 4 C s 169 -6.230334 7 C s 194 -5.736808 8 C s 397 -4.075596 15 O s 130 3.326228 5 C s 225 2.967181 9 C py 133 -2.902079 5 C pz 99 -2.719503 4 C py 426 2.542604 16 N s Vector 401 Occ=0.000000D+00 E= 3.941466D+00 MO Center= -5.5D-01, 2.8D-01, -8.0D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 2.971551 7 C s 195 -2.703269 8 C px 97 2.191663 4 C s 223 2.102469 9 C s 430 2.073982 16 N s 426 -1.994103 16 N s 201 1.901675 8 C pz 103 -1.828210 4 C py 224 -1.731223 9 C px 488 -1.695154 18 O s Vector 402 Occ=0.000000D+00 E= 3.969898D+00 MO Center= 2.0D-01, 1.4D+00, 3.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.587133 10 C px 267 1.558823 10 C dxy 112 1.454698 4 C dxy 225 -1.410833 9 C py 287 -1.401675 11 C py 97 -1.337723 4 C s 122 1.271397 5 C s 296 1.275064 11 C dxy 314 -1.234552 12 N s 426 -1.112210 16 N s Vector 403 Occ=0.000000D+00 E= 3.982332D+00 MO Center= 3.1D-01, 2.3D-01, 9.3D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.847532 5 C s 252 -8.525084 10 C s 97 -8.280333 4 C s 194 -8.010876 8 C s 223 7.170397 9 C s 225 -6.979023 9 C py 281 6.455462 11 C s 169 -5.822087 7 C s 397 4.927558 15 O s 253 4.538712 10 C px Vector 404 Occ=0.000000D+00 E= 3.991798D+00 MO Center= 6.0D-02, 4.0D-03, -1.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.630532 9 C s 194 -6.753089 8 C s 126 5.833367 5 C s 97 -5.548811 4 C s 252 -5.415663 10 C s 281 3.162986 11 C s 169 -3.084961 7 C s 195 -2.633154 8 C px 283 2.586760 11 C py 133 -2.437535 5 C pz Vector 405 Occ=0.000000D+00 E= 4.001168D+00 MO Center= -4.3D-01, 4.5D-02, -5.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.484698 4 C s 126 -4.369939 5 C s 169 2.329650 7 C s 122 2.304668 5 C s 145 2.143406 5 C dzz 269 -2.135972 10 C dyy 238 -2.027174 9 C dxy 194 1.822503 8 C s 282 1.724236 11 C px 546 -1.598049 23 H s Vector 406 Occ=0.000000D+00 E= 4.014908D+00 MO Center= -1.1D+00, -2.2D-02, -2.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.503100 11 C s 132 3.329807 5 C py 195 2.513086 8 C px 426 2.263009 16 N s 39 -2.204351 2 N s 98 -2.126199 4 C px 430 -2.130635 16 N s 128 2.044093 5 C py 223 -1.845167 9 C s 43 1.704963 2 N s Vector 407 Occ=0.000000D+00 E= 4.030455D+00 MO Center= -3.2D-01, 2.7D-01, -4.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.670266 8 C s 126 -5.623582 5 C s 223 -5.623825 9 C s 252 4.629294 10 C s 128 -3.316768 5 C py 296 2.523670 11 C dxy 254 2.418078 10 C py 112 2.378370 4 C dxy 144 -2.371811 5 C dyz 225 2.035081 9 C py Vector 408 Occ=0.000000D+00 E= 4.078922D+00 MO Center= -5.0D-01, -1.7D-01, -7.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.256473 7 C s 194 -3.039217 8 C s 147 -2.680477 6 H s 169 -2.669971 7 C s 269 -2.381953 10 C dyy 238 -2.283332 9 C dxy 397 2.225199 15 O s 142 -2.025458 5 C dxz 122 1.877973 5 C s 296 1.881443 11 C dxy Vector 409 Occ=0.000000D+00 E= 4.084517D+00 MO Center= -2.5D-01, -6.7D-02, -2.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.140786 11 C s 238 3.425391 9 C dxy 252 -3.010567 10 C s 112 2.908611 4 C dxy 296 2.825400 11 C dxy 97 -2.582912 4 C s 196 2.583139 8 C py 427 -2.372734 16 N px 10 -2.281596 1 O s 209 2.228847 8 C dxy Vector 410 Occ=0.000000D+00 E= 4.114259D+00 MO Center= 6.0D-01, -1.2D+00, 5.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.357127 7 C s 169 2.490835 7 C s 281 2.271867 11 C s 194 -2.106180 8 C s 254 1.999749 10 C py 130 -1.796606 5 C s 97 -1.646191 4 C s 267 1.484086 10 C dxy 99 -1.474003 4 C py 133 1.463914 5 C pz Vector 411 Occ=0.000000D+00 E= 4.141777D+00 MO Center= 3.6D-01, -2.7D-01, 6.1D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.134991 10 C s 238 -2.777217 9 C dxy 281 -2.323247 11 C s 169 -2.186892 7 C s 254 -2.039595 10 C py 241 -1.925238 9 C dyz 397 1.779623 15 O s 93 1.600456 4 C s 111 1.598169 4 C dxx 194 1.561351 8 C s Vector 412 Occ=0.000000D+00 E= 4.158583D+00 MO Center= -9.3D-01, -6.4D-02, -1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.343637 11 C s 97 -4.315809 4 C s 223 -3.820334 9 C s 194 2.323963 8 C s 128 2.296053 5 C py 98 -2.264212 4 C px 277 -1.970303 11 C s 535 1.960328 22 H s 144 1.902849 5 C dyz 169 -1.881960 7 C s Vector 413 Occ=0.000000D+00 E= 4.170737D+00 MO Center= -4.9D-01, -3.1D-01, -8.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.298114 11 C s 254 3.162665 10 C py 535 2.606433 22 H s 296 2.563003 11 C dxy 223 -2.115253 9 C s 169 -2.094873 7 C s 194 -2.072018 8 C s 224 -1.929970 9 C px 298 -1.697556 11 C dyy 312 -1.607845 12 N py Vector 414 Occ=0.000000D+00 E= 4.212162D+00 MO Center= -3.2D-01, 6.7D-03, -4.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.467146 5 C s 223 -6.743456 9 C s 195 4.790988 8 C px 194 4.423943 8 C s 224 4.374349 9 C px 277 -3.594351 11 C s 269 3.538256 10 C dyy 93 3.366385 4 C s 98 3.169123 4 C px 295 -3.156647 11 C dxx Vector 415 Occ=0.000000D+00 E= 4.244410D+00 MO Center= -3.2D-01, -2.7D-01, -6.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.890307 11 C s 223 4.783802 9 C s 535 4.088360 22 H s 252 -4.067853 10 C s 277 -3.704549 11 C s 298 -3.505658 11 C dyy 194 -3.022539 8 C s 219 -2.552373 9 C s 296 2.280031 11 C dxy 248 2.229075 10 C s Vector 416 Occ=0.000000D+00 E= 4.245941D+00 MO Center= -2.9D-01, 7.9D-02, -9.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.995656 11 C s 252 -6.547314 10 C s 223 6.413706 9 C s 126 -5.193944 5 C s 97 -3.454553 4 C s 277 -3.091926 11 C s 269 2.675391 10 C dyy 98 -2.622925 4 C px 282 -2.565566 11 C px 295 -2.166403 11 C dxx Vector 417 Occ=0.000000D+00 E= 4.276652D+00 MO Center= -2.6D-01, -1.3D-01, -1.1D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.602472 11 C s 426 -1.872292 16 N s 252 -1.720238 10 C s 266 1.564879 10 C dxx 223 -1.480152 9 C s 208 -1.403845 8 C dxx 126 1.349903 5 C s 128 1.347225 5 C py 167 -1.332262 7 C py 194 1.310666 8 C s Vector 418 Occ=0.000000D+00 E= 4.288248D+00 MO Center= -1.2D+00, -1.1D-01, -2.0D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.502066 5 C s 252 -3.186875 10 C s 97 -3.072836 4 C s 430 2.747560 16 N s 165 2.606957 7 C s 169 2.254783 7 C s 296 -2.032921 11 C dxy 196 1.905985 8 C py 130 -1.839890 5 C s 166 1.774584 7 C px Vector 419 Occ=0.000000D+00 E= 4.296519D+00 MO Center= -5.2D-01, 2.0D-02, -1.0D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 3.859480 22 H s 252 3.044507 10 C s 298 -3.008651 11 C dyy 209 2.828907 8 C dxy 169 2.681088 7 C s 296 2.673687 11 C dxy 127 -2.487444 5 C px 128 -2.432204 5 C py 97 2.281630 4 C s 190 2.191689 8 C s Vector 420 Occ=0.000000D+00 E= 4.307689D+00 MO Center= -3.7D-01, -3.1D-02, -1.1D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.765104 10 C s 194 -3.091588 8 C s 535 1.933076 22 H s 209 -1.830025 8 C dxy 296 1.615814 11 C dxy 248 -1.510672 10 C s 112 1.475134 4 C dxy 169 1.389594 7 C s 397 1.338599 15 O s 97 1.304576 4 C s Vector 421 Occ=0.000000D+00 E= 4.344009D+00 MO Center= -2.0D-01, -2.3D-01, -2.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -5.698051 11 C s 97 5.333670 4 C s 223 3.997874 9 C s 252 -2.589383 10 C s 194 -2.408592 8 C s 426 2.069551 16 N s 248 1.947903 10 C s 401 -1.873649 15 O s 98 1.858540 4 C px 296 -1.852892 11 C dxy Vector 422 Occ=0.000000D+00 E= 4.359665D+00 MO Center= -6.6D-01, 2.2D-02, -4.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 11.030357 10 C s 223 -8.074409 9 C s 194 7.899217 8 C s 126 -7.733085 5 C s 281 -7.717231 11 C s 97 6.720459 4 C s 99 3.624917 4 C py 225 3.583334 9 C py 196 -3.560235 8 C py 127 -3.333108 5 C px Vector 423 Occ=0.000000D+00 E= 4.382481D+00 MO Center= 3.8D-01, 1.2D+00, 2.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 4.424757 23 H s 401 -3.346279 15 O s 224 2.922754 9 C px 254 -2.794739 10 C py 459 -2.228533 17 O s 397 -1.874931 15 O s 238 1.862910 9 C dxy 252 -1.754420 10 C s 282 -1.680398 11 C px 343 -1.509852 13 O s Vector 424 Occ=0.000000D+00 E= 4.398112D+00 MO Center= -2.9D-01, 2.1D-01, 5.1D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 2.970363 10 C s 194 -2.675811 8 C s 128 2.336369 5 C py 266 1.499885 10 C dxx 169 1.461589 7 C s 316 1.450161 12 N py 240 -1.411465 9 C dyy 14 -1.294653 1 O s 238 -1.294006 9 C dxy 459 1.228803 17 O s Vector 425 Occ=0.000000D+00 E= 4.432719D+00 MO Center= -7.6D-01, 1.2D-01, -1.3D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.373572 5 C s 97 7.687779 4 C s 281 -3.712810 11 C s 99 3.512774 4 C py 165 -3.465906 7 C s 127 -3.257544 5 C px 169 -2.901022 7 C s 194 2.831222 8 C s 546 2.784690 23 H s 252 2.493748 10 C s Vector 426 Occ=0.000000D+00 E= 4.450475D+00 MO Center= -1.7D-01, 7.2D-01, -1.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -4.227799 11 C s 252 3.975477 10 C s 97 3.935469 4 C s 223 -3.523494 9 C s 269 2.876424 10 C dyy 129 -2.612645 5 C pz 237 -2.314642 9 C dxx 194 1.973521 8 C s 296 -1.664391 11 C dxy 295 -1.545806 11 C dxx Vector 427 Occ=0.000000D+00 E= 4.458267D+00 MO Center= -9.2D-01, 7.1D-01, -2.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.697187 8 C s 223 -6.114307 9 C s 128 -5.202361 5 C py 97 -3.659038 4 C s 196 -3.651186 8 C py 225 3.405297 9 C py 252 2.702590 10 C s 397 -2.455024 15 O s 99 -2.286811 4 C py 224 2.143808 9 C px Vector 428 Occ=0.000000D+00 E= 4.525473D+00 MO Center= -1.3D+00, 3.5D-01, -3.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.219613 5 C s 97 -7.006751 4 C s 194 -6.182962 8 C s 252 -5.324890 10 C s 196 4.996693 8 C py 129 4.433379 5 C pz 223 4.444254 9 C s 127 3.608143 5 C px 122 -3.587430 5 C s 99 -3.472548 4 C py Vector 429 Occ=0.000000D+00 E= 4.563303D+00 MO Center= -5.4D-01, -3.4D-02, -1.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.775574 8 C s 224 4.071772 9 C px 126 -3.560595 5 C s 254 -3.513137 10 C py 223 -3.394262 9 C s 98 -3.115031 4 C px 128 2.987318 5 C py 238 -2.989547 9 C dxy 283 -2.550649 11 C py 195 2.535334 8 C px Vector 430 Occ=0.000000D+00 E= 4.586133D+00 MO Center= 1.1D+00, -4.9D-01, 3.9D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.483777 5 C s 225 -3.980639 9 C py 196 3.309881 8 C py 281 -2.978393 11 C s 224 2.772786 9 C px 254 -2.769876 10 C py 316 -2.752942 12 N py 267 2.719161 10 C dxy 372 -2.209971 14 O s 343 2.165474 13 O s Vector 431 Occ=0.000000D+00 E= 4.615307D+00 MO Center= 4.4D-02, -1.2D-01, -5.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.903328 4 C s 252 -3.817765 10 C s 254 3.083182 10 C py 282 2.799671 11 C px 238 2.733680 9 C dxy 283 2.541965 11 C py 126 2.475165 5 C s 269 2.416654 10 C dyy 224 -2.316415 9 C px 98 2.300103 4 C px Vector 432 Occ=0.000000D+00 E= 4.650737D+00 MO Center= 2.5D-01, -6.3D-01, 1.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 5.098816 11 C px 254 4.913917 10 C py 223 -3.952114 9 C s 97 3.491830 4 C s 112 3.098413 4 C dxy 98 3.014369 4 C px 283 2.882034 11 C py 238 -2.689042 9 C dxy 99 -2.660162 4 C py 397 2.454058 15 O s Vector 433 Occ=0.000000D+00 E= 4.712848D+00 MO Center= -2.2D-01, -6.8D-02, -2.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.379777 5 C s 281 7.536295 11 C s 194 -5.489165 8 C s 296 -5.057016 11 C dxy 252 -4.884983 10 C s 97 -4.378637 4 C s 209 3.186776 8 C dxy 397 3.057420 15 O s 122 -3.030330 5 C s 269 3.019318 10 C dyy Vector 434 Occ=0.000000D+00 E= 4.815013D+00 MO Center= -1.0D+00, -6.0D-01, -1.0D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.859675 5 C s 194 -3.314534 8 C s 97 -3.268567 4 C s 223 2.548282 9 C s 122 -2.455799 5 C s 238 2.334469 9 C dxy 169 2.231218 7 C s 281 2.233919 11 C s 209 2.217469 8 C dxy 269 2.137689 10 C dyy Vector 435 Occ=0.000000D+00 E= 4.844242D+00 MO Center= 7.5D-01, -1.2D-01, 9.5D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.794548 5 C s 535 3.867394 22 H s 298 -2.907584 11 C dyy 266 2.864815 10 C dxx 248 2.602497 10 C s 281 -2.376006 11 C s 430 2.295239 16 N s 296 2.225309 11 C dxy 277 -2.188398 11 C s 426 -2.114547 16 N s Vector 436 Occ=0.000000D+00 E= 4.877939D+00 MO Center= -1.2D+00, 1.3D-01, -2.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.009118 16 N s 126 -2.167648 5 C s 39 -1.967185 2 N s 296 1.936816 11 C dxy 114 1.868061 4 C dyy 535 1.870111 22 H s 112 1.789838 4 C dxy 97 1.765369 4 C s 211 -1.748305 8 C dyy 190 -1.643800 8 C s Vector 437 Occ=0.000000D+00 E= 4.933654D+00 MO Center= 7.4D-01, -1.3D-01, 1.9D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.244491 12 N s 426 -3.402392 16 N s 39 -2.075995 2 N s 112 1.778717 4 C dxy 269 -1.783426 10 C dyy 97 1.655275 4 C s 196 1.649690 8 C py 296 1.635996 11 C dxy 194 1.626658 8 C s 281 -1.613763 11 C s Vector 438 Occ=0.000000D+00 E= 4.969824D+00 MO Center= 1.4D+00, -3.7D-02, 5.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.665249 4 C s 195 1.610023 8 C px 322 1.510776 12 N dyz 328 -1.470442 12 N dyz 223 -1.357630 9 C s 224 1.331360 9 C px 426 1.216395 16 N s 281 -1.150663 11 C s 310 1.145566 12 N s 253 -1.123572 10 C px Vector 439 Occ=0.000000D+00 E= 4.984982D+00 MO Center= 5.0D-01, -9.1D-01, 1.9D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.467270 5 C s 281 -1.796277 11 C s 254 -1.085173 10 C py 320 1.048067 12 N dxz 194 -0.979019 8 C s 49 -0.896221 2 N dxz 98 0.891015 4 C px 196 0.885489 8 C py 326 -0.879771 12 N dxz 55 0.870839 2 N dxz Vector 440 Occ=0.000000D+00 E= 4.997862D+00 MO Center= 9.9D-01, -9.7D-01, 3.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 2.064712 7 C s 281 -1.756713 11 C s 130 -1.263398 5 C s 223 1.217058 9 C s 320 1.154205 12 N dxz 326 -1.086599 12 N dxz 254 -1.057936 10 C py 224 0.970637 9 C px 43 0.872065 2 N s 133 0.800866 5 C pz Vector 441 Occ=0.000000D+00 E= 5.013793D+00 MO Center= -4.0D-01, 1.1D+00, 9.5D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.521359 5 C s 310 1.358546 12 N s 281 -1.290272 11 C s 39 1.151426 2 N s 196 1.118135 8 C py 436 -1.117104 16 N dxz 442 1.053681 16 N dxz 426 -1.045238 16 N s 98 1.038934 4 C px 194 1.030762 8 C s Vector 442 Occ=0.000000D+00 E= 5.016888D+00 MO Center= -8.7D-01, -2.0D+00, -3.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.602231 2 N dyz 57 -1.470506 2 N dyz 97 -1.342343 4 C s 223 -1.066948 9 C s 126 1.006883 5 C s 113 -0.957432 4 C dxz 525 -0.855394 21 H s 54 0.779361 2 N dxy 131 0.719259 5 C px 100 0.708244 4 C pz Vector 443 Occ=0.000000D+00 E= 5.037733D+00 MO Center= -1.3D+00, 1.7D+00, -1.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 438 1.482950 16 N dyz 444 -1.369475 16 N dyz 194 1.257884 8 C s 128 1.123372 5 C py 132 -0.775693 5 C py 210 0.777280 8 C dxz 441 0.762943 16 N dxy 43 -0.749081 2 N s 126 -0.711482 5 C s 208 -0.711232 8 C dxx Vector 444 Occ=0.000000D+00 E= 5.127273D+00 MO Center= 4.1D-01, -8.3D-01, 1.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.710302 4 C dxy 296 2.547075 11 C dxy 281 -2.460880 11 C s 39 2.236695 2 N s 126 -2.183436 5 C s 430 2.185799 16 N s 343 1.701889 13 O s 535 1.535522 22 H s 122 1.434909 5 C s 287 1.390564 11 C py Vector 445 Occ=0.000000D+00 E= 5.135031D+00 MO Center= -6.1D-01, 1.5D+00, 3.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.814990 5 C s 281 1.740649 11 C s 296 -1.599298 11 C dxy 112 -1.568238 4 C dxy 39 -1.384418 2 N s 454 -1.190916 17 O pz 14 1.080995 1 O s 287 -1.001549 11 C py 450 0.948511 17 O pz 535 -0.916090 22 H s Vector 446 Occ=0.000000D+00 E= 5.142063D+00 MO Center= 1.2D+00, -9.9D-01, 6.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.411485 5 C s 133 1.017128 5 C pz 194 0.896527 8 C s 367 -0.846757 14 O pz 372 0.812264 14 O s 426 -0.773884 16 N s 228 -0.741548 9 C px 9 0.736106 1 O pz 316 0.728281 12 N py 363 0.694379 14 O pz Vector 447 Occ=0.000000D+00 E= 5.148477D+00 MO Center= 1.1D+00, -8.9D-01, 4.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 1.265423 17 O s 126 1.191482 5 C s 426 -1.140872 16 N s 257 1.074705 10 C px 267 -1.054718 10 C dxy 39 1.048297 2 N s 97 -1.007667 4 C s 250 0.997307 10 C py 430 -0.954461 16 N s 338 0.892246 13 O pz Vector 448 Occ=0.000000D+00 E= 5.155280D+00 MO Center= 2.0D+00, -8.9D-01, 7.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.582181 9 C s 426 -1.230169 16 N s 39 1.220396 2 N s 43 1.115250 2 N s 367 1.081878 14 O pz 250 1.012862 10 C py 267 -0.993839 10 C dxy 194 0.963083 8 C s 238 0.961718 9 C dxy 254 -0.870108 10 C py Vector 449 Occ=0.000000D+00 E= 5.160547D+00 MO Center= -9.0D-01, -4.7D-01, -4.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 -1.292058 2 N px 14 1.263698 1 O s 72 -1.083641 3 O s 128 -1.017145 5 C py 43 -0.983339 2 N s 103 -0.980111 4 C py 314 -0.974617 12 N s 67 -0.917144 3 O pz 431 0.921548 16 N px 39 -0.893680 2 N s Vector 450 Occ=0.000000D+00 E= 5.164910D+00 MO Center= 2.5D-01, 2.8D-01, 1.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.669603 2 N s 296 2.432804 11 C dxy 112 2.158444 4 C dxy 128 -1.710014 5 C py 97 -1.604250 4 C s 314 1.600681 12 N s 250 1.360845 10 C py 169 1.340502 7 C s 98 1.327953 4 C px 343 -1.304137 13 O s Vector 451 Occ=0.000000D+00 E= 5.174927D+00 MO Center= -2.0D+00, 2.5D-01, -7.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.987962 7 C s 223 0.940207 9 C s 147 0.916067 6 H s 483 0.920143 18 O pz 316 -0.788336 12 N py 343 0.756864 13 O s 127 0.736006 5 C px 479 -0.731239 18 O pz 67 0.666791 3 O pz 123 0.668398 5 C px Vector 452 Occ=0.000000D+00 E= 5.179391D+00 MO Center= 7.6D-01, 7.6D-01, 4.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -2.926449 16 N s 223 2.770658 9 C s 126 2.375344 5 C s 238 2.376124 9 C dxy 252 -2.200054 10 C s 195 -2.013864 8 C px 169 -1.838117 7 C s 267 -1.746092 10 C dxy 250 1.725590 10 C py 224 -1.650766 9 C px Vector 453 Occ=0.000000D+00 E= 5.188897D+00 MO Center= -7.7D-01, -1.4D-01, -3.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 1.972753 11 C dxy 238 -1.838005 9 C dxy 169 1.803714 7 C s 130 -1.691792 5 C s 223 -1.616246 9 C s 209 -1.487288 8 C dxy 343 -1.492026 13 O s 165 -1.410906 7 C s 269 -1.412644 10 C dyy 316 1.382243 12 N py Vector 454 Occ=0.000000D+00 E= 5.204073D+00 MO Center= -6.8D-01, -8.1D-01, -3.8D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.897422 5 C s 72 2.882088 3 O s 43 -2.354764 2 N s 44 2.327456 2 N px 122 -1.616736 5 C s 102 -1.432898 4 C px 343 1.405972 13 O s 431 1.411111 16 N px 228 1.356783 9 C px 194 -1.348781 8 C s Vector 455 Occ=0.000000D+00 E= 5.215746D+00 MO Center= -7.6D-01, 9.3D-01, -6.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.740962 16 N s 169 3.160237 7 C s 126 -2.599018 5 C s 488 -2.548717 18 O s 199 2.464440 8 C px 130 -2.148695 5 C s 343 2.114603 13 O s 287 -1.938382 11 C py 316 -1.908314 12 N py 257 1.879741 10 C px Vector 456 Occ=0.000000D+00 E= 5.227973D+00 MO Center= -4.5D-01, -9.7D-01, -1.1D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.471343 2 N s 169 3.269627 7 C s 102 2.223509 4 C px 130 -1.911724 5 C s 39 -1.804958 2 N s 343 1.695286 13 O s 133 1.600329 5 C pz 535 1.603329 22 H s 316 -1.552572 12 N py 72 -1.523680 3 O s Vector 457 Occ=0.000000D+00 E= 5.233121D+00 MO Center= 1.1D-02, -5.2D-01, -2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.557977 3 O s 44 3.290502 2 N px 132 -3.124411 5 C py 14 -3.097634 1 O s 343 -2.931185 13 O s 286 2.546619 11 C px 488 -2.532084 18 O s 316 2.461351 12 N py 45 -2.099899 2 N py 102 -1.954463 4 C px Vector 458 Occ=0.000000D+00 E= 5.258946D+00 MO Center= 1.3D+00, -4.1D-01, 6.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -4.040860 14 O s 430 -3.872917 16 N s 14 3.686161 1 O s 316 -3.352348 12 N py 314 3.250324 12 N s 43 -2.960739 2 N s 459 2.910713 17 O s 286 -2.731947 11 C px 44 -2.427125 2 N px 200 2.233614 8 C py Vector 459 Occ=0.000000D+00 E= 5.271957D+00 MO Center= 3.0D-01, 1.0D+00, 1.9D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.376087 8 C s 430 -2.954816 16 N s 314 -2.925615 12 N s 459 2.781172 17 O s 126 -2.481149 5 C s 372 2.320841 14 O s 224 2.248428 9 C px 43 2.096541 2 N s 195 1.712492 8 C px 14 -1.612165 1 O s Vector 460 Occ=0.000000D+00 E= 5.280706D+00 MO Center= -1.7D+00, 1.5D+00, -6.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 4.590611 18 O s 430 -3.548613 16 N s 431 3.531176 16 N px 132 2.453621 5 C py 459 -2.137120 17 O s 199 -1.912128 8 C px 43 1.888474 2 N s 228 1.860385 9 C px 72 -1.802243 3 O s 433 1.621591 16 N pz Vector 461 Occ=0.000000D+00 E= 5.293642D+00 MO Center= -1.3D+00, -1.3D+00, -8.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.376267 2 N s 72 -3.772305 3 O s 126 3.387785 5 C s 44 -2.454791 2 N px 223 -2.394529 9 C s 102 2.242579 4 C px 296 1.865247 11 C dxy 114 1.725318 4 C dyy 535 1.692913 22 H s 426 1.644333 16 N s Vector 462 Occ=0.000000D+00 E= 5.375879D+00 MO Center= 4.1D-01, -6.8D-01, 1.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.113283 5 C s 310 -5.919067 12 N s 39 -5.472776 2 N s 281 4.061957 11 C s 426 -3.643823 16 N s 223 3.553472 9 C s 122 -3.178023 5 C s 269 2.843698 10 C dyy 277 -2.649341 11 C s 248 2.270519 10 C s Vector 463 Occ=0.000000D+00 E= 5.517433D+00 MO Center= -7.6D-01, -4.3D-01, -1.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.621185 2 N s 426 -8.264978 16 N s 223 5.684352 9 C s 196 3.865555 8 C py 225 -3.883624 9 C py 310 -3.668433 12 N s 99 3.628223 4 C py 254 -2.791433 10 C py 43 -2.401585 2 N s 281 -2.362637 11 C s Vector 464 Occ=0.000000D+00 E= 5.534506D+00 MO Center= 5.5D-01, 5.2D-01, 3.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 8.787400 12 N s 426 -7.942177 16 N s 253 -4.486627 10 C px 281 -3.738659 11 C s 194 3.661093 8 C s 39 -3.502568 2 N s 224 2.598158 9 C px 97 2.438811 4 C s 248 -2.419658 10 C s 196 2.390478 8 C py Vector 465 Occ=0.000000D+00 E= 5.586624D+00 MO Center= 4.4D-01, -3.5D-01, 2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.083454 7 C s 252 2.581232 10 C s 253 -2.444413 10 C px 126 -2.339779 5 C s 281 -2.121247 11 C s 97 2.037827 4 C s 54 1.932152 2 N dxy 225 1.920541 9 C py 196 -1.895420 8 C py 194 1.876069 8 C s Vector 466 Occ=0.000000D+00 E= 5.596657D+00 MO Center= 3.8D-01, -5.1D-02, 2.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 2.456133 12 N dxy 267 2.442784 10 C dxy 223 -2.067075 9 C s 112 -1.710142 4 C dxy 310 1.636745 12 N s 253 -1.480209 10 C px 128 1.454714 5 C py 54 -1.221624 2 N dxy 252 1.213060 10 C s 440 1.111086 16 N dxx Vector 467 Occ=0.000000D+00 E= 5.651728D+00 MO Center= -1.4D+00, 9.3D-01, -1.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 2.822330 16 N dxy 430 -2.525777 16 N s 196 2.451744 8 C py 281 -2.381090 11 C s 428 2.338059 16 N py 195 -2.278213 8 C px 54 1.996756 2 N dxy 209 -1.982325 8 C dxy 223 1.868922 9 C s 99 1.770289 4 C py Vector 468 Occ=0.000000D+00 E= 5.665851D+00 MO Center= 9.2D-01, -1.3D+00, 3.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.616132 10 C px 223 2.520204 9 C s 112 -2.037490 4 C dxy 311 2.043270 12 N px 252 -1.815529 10 C s 41 1.623103 2 N py 54 1.610749 2 N dxy 99 1.591223 4 C py 249 1.440256 10 C px 324 -1.429928 12 N dxx Vector 469 Occ=0.000000D+00 E= 5.779472D+00 MO Center= -1.4D-01, 1.3D+00, 2.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.485848 5 C s 267 3.718917 10 C dxy 209 3.193415 8 C dxy 325 2.894161 12 N dxy 225 -2.878534 9 C py 97 -2.802364 4 C s 238 2.770814 9 C dxy 122 -2.527173 5 C s 196 2.329921 8 C py 212 2.226488 8 C dyz Vector 470 Occ=0.000000D+00 E= 5.799744D+00 MO Center= 8.7D-02, -1.5D+00, 4.9D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.649723 5 C s 112 -4.443532 4 C dxy 267 -3.747652 10 C dxy 296 -3.701819 11 C dxy 325 -2.900023 12 N dxy 194 -2.701298 8 C s 122 -2.489156 5 C s 277 2.354501 11 C s 115 -2.087696 4 C dyz 281 -2.092236 11 C s Vector 471 Occ=0.000000D+00 E= 5.989013D+00 MO Center= 8.4D-01, 2.2D+00, 7.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 4.180522 9 C py 252 4.138166 10 C s 196 -3.527005 8 C py 426 2.586434 16 N s 223 -2.417180 9 C s 126 -2.310082 5 C s 401 -2.320326 15 O s 253 -2.122083 10 C px 546 2.099572 23 H s 254 1.975998 10 C py Vector 472 Occ=0.000000D+00 E= 6.238987D+00 MO Center= -1.5D-01, 2.2D+00, 4.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.423458 8 C s 223 -1.920236 9 C s 252 1.872869 10 C s 224 1.848949 9 C px 238 -1.815915 9 C dxy 426 1.653875 16 N s 195 1.516606 8 C px 196 -1.407486 8 C py 221 -1.383429 9 C py 395 -1.371460 15 O py Vector 473 Occ=0.000000D+00 E= 6.339258D+00 MO Center= -3.2D-01, 1.9D+00, 3.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 2.817125 8 C dxy 238 2.303858 9 C dxy 252 -2.220654 10 C s 430 -1.901158 16 N s 281 1.596109 11 C s 441 -1.582052 16 N dxy 210 1.534029 8 C dxz 223 1.516984 9 C s 424 -1.415357 16 N py 237 -1.368428 9 C dxx Vector 474 Occ=0.000000D+00 E= 6.375688D+00 MO Center= -1.5D-01, -1.6D+00, -1.4D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 2.226257 9 C dxy 269 2.202827 10 C dyy 112 -2.103340 4 C dxy 223 2.052304 9 C s 194 -2.015802 8 C s 39 2.005163 2 N s 126 1.927364 5 C s 277 -1.738771 11 C s 122 -1.655324 5 C s 209 1.575673 8 C dxy Vector 475 Occ=0.000000D+00 E= 6.396118D+00 MO Center= 1.8D+00, -9.7D-01, 6.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 269 2.233152 10 C dyy 327 -1.951364 12 N dyy 126 1.930108 5 C s 97 -1.522143 4 C s 310 1.409105 12 N s 307 -1.379832 12 N px 314 -1.384048 12 N s 43 1.332226 2 N s 238 1.248428 9 C dxy 366 1.249548 14 O py Vector 476 Occ=0.000000D+00 E= 6.479459D+00 MO Center= -1.8D+00, 1.9D+00, -1.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.856085 16 N px 481 1.743674 18 O px 488 1.431549 18 O s 440 -1.373420 16 N dxx 498 1.335972 18 O dxx 459 -1.150029 17 O s 223 1.019512 9 C s 196 -0.960258 8 C py 500 0.963939 18 O dxz 477 -0.926748 18 O px Vector 477 Occ=0.000000D+00 E= 6.508639D+00 MO Center= -5.4D-02, -1.6D+00, 1.6D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.495292 2 N px 98 -1.418841 4 C px 308 1.239722 12 N py 325 1.170869 12 N dxy 126 -1.138043 5 C s 14 -1.101213 1 O s 40 1.086242 2 N px 254 -1.082805 10 C py 282 -1.052235 11 C px 8 -1.027910 1 O py Vector 478 Occ=0.000000D+00 E= 6.523482D+00 MO Center= 1.7D+00, -1.0D+00, 5.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 1.970824 12 N py 325 1.926072 12 N dxy 254 -1.767999 10 C py 281 -1.749322 11 C s 126 1.407546 5 C s 312 1.242678 12 N py 337 1.216384 13 O py 267 1.146745 10 C dxy 343 -1.142230 13 O s 98 1.131228 4 C px Vector 479 Occ=0.000000D+00 E= 6.858581D+00 MO Center= -7.1D-01, -3.5D+00, -1.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.179251 1 O dxz 22 0.830420 1 O dyz 223 0.627918 9 C s 26 -0.575326 1 O dxz 18 -0.553209 1 O dxx 80 -0.514314 3 O dyz 126 0.500615 5 C s 23 0.494694 1 O dzz 169 -0.449840 7 C s 97 -0.429429 4 C s Vector 480 Occ=0.000000D+00 E= 6.864370D+00 MO Center= 3.2D+00, -7.8D-01, 1.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 1.161952 14 O dxz 380 0.933798 14 O dyz 310 0.775829 12 N s 351 0.703386 13 O dyz 314 0.630343 12 N s 384 -0.575108 14 O dxz 97 0.494229 4 C s 349 -0.468146 13 O dxz 386 -0.451875 14 O dyz 376 -0.446457 14 O dxx Vector 481 Occ=0.000000D+00 E= 6.873422D+00 MO Center= -5.9D-01, 2.9D+00, 4.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.189207 17 O dxz 169 -0.696305 7 C s 407 0.688744 15 O dxz 126 0.625726 5 C s 471 -0.594181 17 O dxz 467 -0.583211 17 O dyz 409 -0.512327 15 O dyz 281 0.488466 11 C s 463 -0.448787 17 O dxx 133 -0.391614 5 C pz Vector 482 Occ=0.000000D+00 E= 6.893522D+00 MO Center= -6.4D-01, -1.3D+00, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.233727 3 O dyz 194 -0.800006 8 C s 349 -0.695974 13 O dxz 128 0.661695 5 C py 86 -0.635711 3 O dyz 546 0.518726 23 H s 22 0.506449 1 O dyz 254 -0.489531 10 C py 77 -0.479946 3 O dxy 223 0.451353 9 C s Vector 483 Occ=0.000000D+00 E= 6.896786D+00 MO Center= 1.8D+00, -4.2D-01, 5.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.777705 11 C s 349 1.143080 13 O dxz 80 0.861900 3 O dyz 169 0.810588 7 C s 546 -0.782737 23 H s 253 0.663249 10 C px 351 -0.648965 13 O dyz 252 -0.632902 10 C s 378 0.628426 14 O dxz 401 0.614673 15 O s Vector 484 Occ=0.000000D+00 E= 6.902384D+00 MO Center= -2.2D+00, 1.6D+00, -3.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.318748 7 C s 496 -1.221609 18 O dyz 223 1.082508 9 C s 252 -0.944749 10 C s 97 -0.773436 4 C s 130 -0.761241 5 C s 148 0.704546 6 H s 131 0.683627 5 C px 502 0.630565 18 O dyz 281 0.623282 11 C s Vector 485 Occ=0.000000D+00 E= 6.963695D+00 MO Center= 2.0D+00, -6.4D-01, 6.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -2.140583 12 N s 126 2.086570 5 C s 43 -1.578953 2 N s 252 1.461354 10 C s 257 0.981165 10 C px 535 0.906672 22 H s 169 -0.857746 7 C s 296 0.835187 11 C dxy 165 -0.777377 7 C s 194 0.701537 8 C s Vector 486 Occ=0.000000D+00 E= 6.971586D+00 MO Center= 6.1D-01, -2.4D+00, 2.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.261100 11 C s 43 2.245988 2 N s 253 1.648635 10 C px 194 -1.228680 8 C s 97 -1.173932 4 C s 314 -1.179777 12 N s 252 -1.089183 10 C s 310 -1.018960 12 N s 254 1.013736 10 C py 283 0.904376 11 C py Vector 487 Occ=0.000000D+00 E= 7.000548D+00 MO Center= 2.3D+00, -7.4D-01, 8.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.795299 11 C s 223 -2.325152 9 C s 97 -1.535560 4 C s 128 1.539561 5 C py 254 1.499653 10 C py 312 -1.496400 12 N py 43 1.274483 2 N s 98 -1.232411 4 C px 339 1.056501 13 O s 195 1.032336 8 C px Vector 488 Occ=0.000000D+00 E= 7.024415D+00 MO Center= -2.0D+00, 1.9D+00, -2.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -2.397318 9 C s 165 2.336199 7 C s 430 2.200232 16 N s 169 1.771794 7 C s 195 1.723279 8 C px 98 1.462125 4 C px 99 -1.338794 4 C py 129 1.314989 5 C pz 199 1.180227 8 C px 426 1.125815 16 N s Vector 489 Occ=0.000000D+00 E= 7.037231D+00 MO Center= -1.1D+00, -1.4D+00, -3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.961215 11 C s 98 -2.006575 4 C px 254 1.753434 10 C py 165 -1.735110 7 C s 196 -1.677599 8 C py 169 -1.531468 7 C s 194 1.401813 8 C s 129 -1.307646 5 C pz 41 -1.119199 2 N py 128 -1.071215 5 C py Vector 490 Occ=0.000000D+00 E= 7.042445D+00 MO Center= -1.7D+00, 1.7D+00, -1.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 2.410773 5 C py 223 2.043554 9 C s 169 -1.523407 7 C s 194 -1.521183 8 C s 99 1.502539 4 C py 196 1.463866 8 C py 225 -1.406467 9 C py 430 -1.385706 16 N s 254 -1.300792 10 C py 496 1.053649 18 O dyz Vector 491 Occ=0.000000D+00 E= 7.052397D+00 MO Center= -1.1D+00, -2.7D+00, -3.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.627845 5 C py 196 1.196146 8 C py 281 -1.180835 11 C s 254 -0.972191 10 C py 22 -0.966294 1 O dyz 194 -0.901858 8 C s 97 0.882717 4 C s 225 -0.770355 9 C py 169 0.720454 7 C s 81 0.666680 3 O dzz Vector 492 Occ=0.000000D+00 E= 7.055757D+00 MO Center= 2.7D+00, -6.4D-01, 9.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 380 1.010844 14 O dyz 349 0.816150 13 O dxz 351 0.792692 13 O dyz 386 -0.731408 14 O dyz 328 -0.710227 12 N dyz 378 -0.710480 14 O dxz 357 -0.576152 13 O dyz 355 -0.566901 13 O dxz 281 0.552292 11 C s 252 0.513385 10 C s Vector 493 Occ=0.000000D+00 E= 7.074693D+00 MO Center= -1.3D+00, 2.4D+00, 1.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 -0.913779 18 O dxz 467 0.904066 17 O dyz 169 0.703320 7 C s 409 -0.609819 15 O dyz 500 0.599928 18 O dxz 473 -0.594773 17 O dyz 165 0.534129 7 C s 197 0.507434 8 C pz 429 -0.502224 16 N pz 497 -0.457353 18 O dzz Vector 494 Occ=0.000000D+00 E= 7.086408D+00 MO Center= -8.7D-01, -2.5D+00, -2.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.991412 7 C s 78 0.962884 3 O dxz 22 0.828535 1 O dyz 223 -0.771844 9 C s 281 0.759402 11 C s 84 -0.646308 3 O dxz 20 -0.639813 1 O dxz 165 -0.627839 7 C s 133 -0.594243 5 C pz 28 -0.555105 1 O dyz Vector 495 Occ=0.000000D+00 E= 7.100207D+00 MO Center= 1.1D+00, 1.8D+00, 8.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.317717 11 C s 254 1.282568 10 C py 409 -1.108643 15 O dyz 223 -0.941520 9 C s 126 -0.920928 5 C s 169 -0.924471 7 C s 415 0.794156 15 O dyz 43 -0.783176 2 N s 283 0.779482 11 C py 97 -0.740093 4 C s Vector 496 Occ=0.000000D+00 E= 7.100455D+00 MO Center= 2.4D+00, -9.6D-02, 8.6D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 1.923650 10 C py 223 -1.543825 9 C s 281 1.405788 11 C s 351 1.112601 13 O dyz 380 -1.062733 14 O dyz 225 0.862436 9 C py 224 -0.853787 9 C px 357 -0.758220 13 O dyz 386 0.732997 14 O dyz 126 0.660861 5 C s Vector 497 Occ=0.000000D+00 E= 7.111380D+00 MO Center= -2.4D-01, 2.4D+00, 4.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 1.005761 15 O dxz 465 -0.742627 17 O dxz 413 -0.692238 15 O dxz 409 -0.672575 15 O dyz 494 0.661144 18 O dxz 223 0.538349 9 C s 500 -0.508105 18 O dxz 471 0.472055 17 O dxz 415 0.456529 15 O dyz 442 -0.420139 16 N dxz Vector 498 Occ=0.000000D+00 E= 7.178723D+00 MO Center= 1.3D+00, -1.3D+00, 4.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.047275 5 C py 312 0.849599 12 N py 77 -0.792906 3 O dxy 254 -0.784636 10 C py 195 0.666663 8 C px 224 0.641689 9 C px 165 0.627479 7 C s 252 0.604770 10 C s 350 -0.582691 13 O dyy 98 -0.576869 4 C px Vector 499 Occ=0.000000D+00 E= 7.188676D+00 MO Center= 4.9D-01, -1.8D+00, 1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.842713 11 C s 97 -1.598480 4 C s 283 1.162257 11 C py 126 1.133316 5 C s 252 -1.020051 10 C s 99 -0.998077 4 C py 196 -1.001291 8 C py 77 0.988349 3 O dxy 296 -0.932337 11 C dxy 128 -0.903725 5 C py Vector 500 Occ=0.000000D+00 E= 7.204326D+00 MO Center= -1.6D+00, 2.5D+00, 7.1D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.761635 8 C s 493 1.295502 18 O dxy 128 -1.171939 5 C py 464 -1.097676 17 O dxy 281 -0.987094 11 C s 499 -0.962641 18 O dxy 470 0.847465 17 O dxy 224 0.827502 9 C px 455 -0.784258 17 O s 98 0.715046 4 C px Vector 501 Occ=0.000000D+00 E= 7.267310D+00 MO Center= -8.3D-01, 2.7D+00, 3.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.321494 16 N s 455 -2.012154 17 O s 238 1.157660 9 C dxy 195 1.148756 8 C px 223 -0.933538 9 C s 126 0.907137 5 C s 43 0.838496 2 N s 314 0.820023 12 N s 209 0.806048 8 C dxy 474 0.806519 17 O dzz Vector 502 Occ=0.000000D+00 E= 7.315699D+00 MO Center= 7.5D-01, -7.5D-01, 3.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.348736 2 N s 310 1.886332 12 N s 169 1.612229 7 C s 43 1.588606 2 N s 99 1.514992 4 C py 311 -1.515357 12 N px 41 1.495663 2 N py 281 -1.400538 11 C s 430 1.398808 16 N s 253 -1.272656 10 C px Vector 503 Occ=0.000000D+00 E= 7.351402D+00 MO Center= 2.3D-01, -1.6D+00, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.477168 2 N s 310 -3.398575 12 N s 223 2.952497 9 C s 97 -2.899552 4 C s 99 2.860477 4 C py 253 2.328340 10 C px 41 1.987772 2 N py 43 1.938557 2 N s 252 1.771126 10 C s 282 -1.756953 11 C px Vector 504 Occ=0.000000D+00 E= 7.356820D+00 MO Center= -2.1D-01, 2.0D+00, 3.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 3.498085 12 N s 430 -3.505961 16 N s 426 -3.449250 16 N s 194 3.060589 8 C s 281 -2.650714 11 C s 253 -2.607812 10 C px 397 -2.246613 15 O s 428 2.122782 16 N py 195 -1.739215 8 C px 196 1.723210 8 C py Vector 505 Occ=0.000000D+00 E= 7.485916D+00 MO Center= 5.4D-01, 1.9D+00, 6.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.055176 15 O s 426 -4.746633 16 N s 225 -4.656810 9 C py 252 -4.452203 10 C s 196 3.574967 8 C py 398 -2.469996 15 O px 219 -2.411437 9 C s 223 2.314959 9 C s 240 -2.291791 9 C dyy 126 2.252074 5 C s Vector 506 Occ=0.000000D+00 E= 7.513414D+00 MO Center= 5.2D-01, 1.5D+00, 5.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 4.979233 15 O s 223 3.960293 9 C s 225 -3.909040 9 C py 126 3.637314 5 C s 281 3.319594 11 C s 253 3.162369 10 C px 194 -2.954157 8 C s 252 -2.863224 10 C s 196 2.784961 8 C py 219 -2.156973 9 C s Vector 507 Occ=0.000000D+00 E= 7.521630D+00 MO Center= -7.9D-01, -2.0D+00, -2.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.334537 2 N s 68 3.062070 3 O s 10 2.259583 1 O s 281 -2.254939 11 C s 368 2.003967 14 O s 484 -1.560376 18 O s 312 1.527726 12 N py 69 1.496467 3 O px 41 1.462677 2 N py 35 -1.366403 2 N s Vector 508 Occ=0.000000D+00 E= 7.528779D+00 MO Center= 1.4D+00, -4.3D-01, 5.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 3.358242 14 O s 314 2.299751 12 N s 484 -1.840645 18 O s 10 -1.694408 1 O s 430 -1.696196 16 N s 370 1.599949 14 O py 311 -1.555587 12 N px 43 -1.485118 2 N s 253 -1.484205 10 C px 281 -1.379917 11 C s Vector 509 Occ=0.000000D+00 E= 7.548018D+00 MO Center= 1.1D+00, 4.1D-01, 6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 3.637830 13 O s 312 -3.311686 12 N py 254 3.251939 10 C py 455 -3.020051 17 O s 10 2.769560 1 O s 368 -2.722008 14 O s 225 2.084921 9 C py 196 -1.933962 8 C py 223 -1.724045 9 C s 98 1.555250 4 C px Vector 510 Occ=0.000000D+00 E= 7.572923D+00 MO Center= 1.3D-01, -7.8D-01, 1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.179513 9 C s 281 -4.772942 11 C s 68 -3.804744 3 O s 312 3.393984 12 N py 339 -3.319485 13 O s 10 3.298474 1 O s 98 3.275043 4 C px 40 -3.012460 2 N px 254 -2.826081 10 C py 368 2.797728 14 O s Vector 511 Occ=0.000000D+00 E= 7.582754D+00 MO Center= -1.4D+00, 4.8D-01, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.309777 5 C s 223 -4.734819 9 C s 484 -4.228948 18 O s 455 4.166662 17 O s 195 3.849059 8 C px 98 3.715189 4 C px 427 -3.685212 16 N px 281 -3.573944 11 C s 10 3.518737 1 O s 68 -3.128703 3 O s Vector 512 Occ=0.000000D+00 E= 7.666473D+00 MO Center= -2.4D-02, 2.6D+00, 5.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -2.901054 16 N s 484 -2.840236 18 O s 194 2.794565 8 C s 427 -2.293203 16 N px 126 2.114752 5 C s 196 1.848321 8 C py 238 1.855697 9 C dxy 223 -1.779306 9 C s 455 1.707150 17 O s 209 1.546761 8 C dxy Vector 513 Occ=0.000000D+00 E= 7.693752D+00 MO Center= 9.9D-01, 2.3D+00, 8.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.244139 9 C px 195 2.691878 8 C px 399 2.411161 15 O py 412 -2.371778 15 O dxy 401 -2.348846 15 O s 545 -2.243318 23 H s 194 1.956371 8 C s 551 -1.809046 23 H px 406 1.784604 15 O dxy 254 -1.750351 10 C py Vector 514 Occ=0.000000D+00 E= 8.770069D+00 MO Center= 6.9D-01, -4.7D-01, 2.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.429814 11 C s 252 3.623874 10 C s 248 3.458941 10 C s 97 3.428083 4 C s 219 2.945245 9 C s 314 -2.708445 12 N s 281 2.366063 11 C s 93 2.287146 4 C s 223 2.238003 9 C s 169 2.111640 7 C s Vector 515 Occ=0.000000D+00 E= 8.810156D+00 MO Center= 1.7D-01, 2.8D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.205781 9 C s 194 4.048827 8 C s 223 3.408204 9 C s 97 -3.083066 4 C s 190 2.933012 8 C s 277 -2.764909 11 C s 93 -2.601911 4 C s 430 -2.324184 16 N s 43 2.257447 2 N s 236 -2.097128 9 C dzz Vector 516 Occ=0.000000D+00 E= 8.939486D+00 MO Center= -1.9D-01, 1.1D-02, -5.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.530069 10 C s 165 5.196768 7 C s 194 -3.720021 8 C s 97 -3.160410 4 C s 248 3.171573 10 C s 190 -3.133224 8 C s 169 2.885887 7 C s 161 2.790921 7 C s 126 -2.767519 5 C s 430 2.690536 16 N s Vector 517 Occ=0.000000D+00 E= 8.972459D+00 MO Center= -7.2D-01, -7.5D-02, -1.3D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.886118 7 C s 126 -5.743966 5 C s 169 5.610419 7 C s 161 3.950751 7 C s 252 -3.655492 10 C s 130 -2.479046 5 C s 97 2.341585 4 C s 173 -2.331765 7 C dxx 176 -2.329334 7 C dyy 179 -2.330651 7 C dxx Vector 518 Occ=0.000000D+00 E= 9.012255D+00 MO Center= -1.2D+00, -6.9D-02, -1.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.678080 5 C s 122 4.237449 5 C s 169 4.196826 7 C s 161 3.419785 7 C s 140 -3.003829 5 C dxx 143 -2.951430 5 C dyy 145 -2.863584 5 C dzz 139 -2.755594 5 C dzz 134 -2.710301 5 C dxx 137 -2.699742 5 C dyy Vector 519 Occ=0.000000D+00 E= 9.038187D+00 MO Center= -4.1D-02, 2.1D-01, 7.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.441257 8 C s 223 -7.037448 9 C s 97 -4.502991 4 C s 281 3.585580 11 C s 190 2.940777 8 C s 252 2.670084 10 C s 93 -2.632936 4 C s 219 -2.629021 9 C s 126 -2.318708 5 C s 277 2.172828 11 C s Vector 520 Occ=0.000000D+00 E= 9.137584D+00 MO Center= 3.5D-01, -5.9D-01, 1.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.942032 11 C s 97 7.367616 4 C s 252 6.905094 10 C s 223 -5.408689 9 C s 126 -4.998315 5 C s 194 4.570615 8 C s 277 -3.095330 11 C s 93 2.431152 4 C s 248 2.257978 10 C s 300 1.859338 11 C dzz Vector 521 Occ=0.000000D+00 E= 1.283876D+01 MO Center= 6.9D-01, -1.2D+00, 2.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.263874 2 N s 310 -5.277851 12 N s 35 4.682966 2 N s 306 -4.642082 12 N s 52 -2.248679 2 N dzz 47 -2.236836 2 N dxx 50 -2.246476 2 N dyy 318 2.233472 12 N dxx 323 2.235954 12 N dzz 321 2.212700 12 N dyy Vector 522 Occ=0.000000D+00 E= 1.285182D+01 MO Center= 7.3D-01, -5.5D-01, 3.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.485769 12 N s 306 4.724508 12 N s 39 4.447246 2 N s 35 3.847331 2 N s 426 -3.213401 16 N s 422 -2.767408 16 N s 318 -2.287344 12 N dxx 323 -2.290336 12 N dzz 321 -2.269611 12 N dyy 327 -1.943545 12 N dyy Vector 523 Occ=0.000000D+00 E= 1.287976D+01 MO Center= -1.3D+00, 1.2D+00, -9.0D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.424951 16 N s 422 5.809933 16 N s 39 3.733533 2 N s 434 -2.857170 16 N dxx 437 -2.865097 16 N dyy 439 -2.868776 16 N dzz 35 2.837025 2 N s 440 -2.491908 16 N dxx 445 -2.502233 16 N dzz 443 -2.459678 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.792803D+01 MO Center= 8.6D-01, -8.3D-01, 3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -5.036330 12 N s 43 4.914176 2 N s 364 -3.465365 14 O s 64 3.374599 3 O s 339 -3.368994 13 O s 335 -3.347951 13 O s 6 3.297536 1 O s 10 3.267505 1 O s 368 -3.275650 14 O s 343 3.254880 13 O s Vector 525 Occ=0.000000D+00 E= 1.795287D+01 MO Center= -6.4D-01, 2.2D+00, 3.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.257015 16 N s 451 4.988128 17 O s 455 4.919684 17 O s 459 -4.294830 17 O s 480 3.970720 18 O s 484 3.816520 18 O s 314 -3.628905 12 N s 488 -3.543516 18 O s 223 -2.653008 9 C s 397 -2.602490 15 O s Vector 526 Occ=0.000000D+00 E= 1.796459D+01 MO Center= 5.5D-01, -1.8D+00, 1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.032708 2 N s 314 5.669554 12 N s 64 4.062019 3 O s 68 4.004296 3 O s 6 3.948551 1 O s 10 3.943322 1 O s 14 -3.836588 1 O s 335 3.569861 13 O s 339 3.556910 13 O s 72 -3.450809 3 O s Vector 527 Occ=0.000000D+00 E= 1.802999D+01 MO Center= 1.2D-01, 2.0D+00, 5.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.494668 15 O s 393 5.730584 15 O s 430 5.310136 16 N s 488 -4.607899 18 O s 484 4.315312 18 O s 480 4.025331 18 O s 223 3.723452 9 C s 314 2.989074 12 N s 252 -2.676636 10 C s 405 -2.605701 15 O dxx Vector 528 Occ=0.000000D+00 E= 1.814371D+01 MO Center= 1.1D+00, -1.5D+00, 3.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.749909 1 O s 343 -5.588776 13 O s 372 5.477961 14 O s 72 -4.916748 3 O s 316 4.501601 12 N py 10 -4.355393 1 O s 339 4.325593 13 O s 368 -4.338070 14 O s 68 3.908768 3 O s 335 3.808309 13 O s Vector 529 Occ=0.000000D+00 E= 1.815486D+01 MO Center= 4.8D-01, -1.3D+00, 2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -5.876019 3 O s 14 5.664749 1 O s 343 5.418471 13 O s 372 -5.316715 14 O s 316 -4.766868 12 N py 68 4.477713 3 O s 10 -4.339513 1 O s 44 -4.190244 2 N px 339 -4.021272 13 O s 368 3.961157 14 O s Vector 530 Occ=0.000000D+00 E= 1.818418D+01 MO Center= -1.3D+00, 2.3D+00, 1.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.024981 17 O s 488 -6.726646 18 O s 455 -6.191124 17 O s 484 5.354671 18 O s 451 -4.881961 17 O s 480 4.288183 18 O s 431 -4.243964 16 N px 432 -3.653392 16 N py 397 -2.765226 15 O s 72 -2.587310 3 O s Vector 531 Occ=0.000000D+00 E= 3.554382D+01 MO Center= -1.1D+00, -7.3D-02, -2.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.669625 7 C s 169 5.754853 7 C s 161 5.274372 7 C s 157 -4.292218 7 C s 126 3.302161 5 C s 184 -2.947877 7 C dzz 182 -2.845655 7 C dyy 179 -2.762749 7 C dxx 133 2.746292 5 C pz 178 -2.653468 7 C dzz Vector 532 Occ=0.000000D+00 E= 3.569899D+01 MO Center= 3.7D-01, -3.5D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.458929 11 C s 194 4.134595 8 C s 97 4.040316 4 C s 252 3.835158 10 C s 126 3.784841 5 C s 169 3.306594 7 C s 219 3.029613 9 C s 273 -2.676477 11 C s 281 2.611819 11 C s 248 2.173600 10 C s Vector 533 Occ=0.000000D+00 E= 3.615505D+01 MO Center= 4.0D-01, -2.4D-02, 2.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.177656 9 C s 277 -3.973984 11 C s 223 3.311034 9 C s 281 -3.306057 11 C s 215 -2.883158 9 C s 194 2.811137 8 C s 273 2.742430 11 C s 97 -2.363248 4 C s 190 2.200102 8 C s 237 -2.101542 9 C dxx Vector 534 Occ=0.000000D+00 E= 3.625213D+01 MO Center= -1.0D-02, 3.0D-01, -8.6D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.979563 10 C s 194 -6.083738 8 C s 126 4.166670 5 C s 165 -3.881831 7 C s 281 -3.446063 11 C s 190 -3.199459 8 C s 248 3.120606 10 C s 314 -3.094318 12 N s 186 2.822874 8 C s 244 -2.764020 10 C s Vector 535 Occ=0.000000D+00 E= 3.634810D+01 MO Center= -1.4D-01, -4.1D-01, -5.3D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.138070 4 C s 223 5.287972 9 C s 194 -4.869098 8 C s 252 -3.920477 10 C s 93 3.731755 4 C s 281 -3.310812 11 C s 89 -3.261086 4 C s 43 -3.071136 2 N s 114 -2.840498 4 C dyy 116 -2.346597 4 C dzz Vector 536 Occ=0.000000D+00 E= 3.668958D+01 MO Center= -1.7D-01, -9.9D-02, -2.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.291563 5 C s 252 -5.130792 10 C s 122 4.363761 5 C s 223 4.107351 9 C s 281 3.863058 11 C s 248 -3.825633 10 C s 165 -3.461057 7 C s 118 -3.378821 5 C s 97 -3.337317 4 C s 194 -3.204692 8 C s Vector 537 Occ=0.000000D+00 E= 3.684730D+01 MO Center= -2.6D-01, -6.7D-02, -1.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.397833 5 C s 97 4.081772 4 C s 194 3.840604 8 C s 165 -3.399629 7 C s 223 -3.184990 9 C s 93 3.142380 4 C s 281 -3.046020 11 C s 190 2.998307 8 C s 219 -2.828672 9 C s 43 -2.598424 2 N s Vector 538 Occ=0.000000D+00 E= 5.106954D+01 MO Center= -1.4D-02, -1.4D+00, 2.3D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.652938 2 N s 310 -4.631662 12 N s 35 4.188560 2 N s 31 -3.500119 2 N s 306 -2.969400 12 N s 302 2.460109 12 N s 426 -2.447563 16 N s 58 -2.194284 2 N dzz 56 -2.162120 2 N dyy 53 -2.139158 2 N dxx Vector 539 Occ=0.000000D+00 E= 5.113251D+01 MO Center= 7.3D-01, 7.1D-01, 4.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.348738 12 N s 426 -5.822191 16 N s 306 3.861264 12 N s 422 -3.392903 16 N s 302 -3.243307 12 N s 418 2.924477 16 N s 39 2.085521 2 N s 329 -2.059415 12 N dzz 324 -2.034416 12 N dxx 327 -1.979193 12 N dyy Vector 540 Occ=0.000000D+00 E= 5.140052D+01 MO Center= -6.0D-01, 1.6D-01, 8.3D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.837060 16 N s 39 5.746454 2 N s 310 3.748085 12 N s 422 3.606936 16 N s 418 -3.146271 16 N s 35 3.006765 2 N s 31 -2.618341 2 N s 306 2.348327 12 N s 440 -2.092967 16 N dxx 445 -2.098035 16 N dzz Vector 541 Occ=0.000000D+00 E= 6.771839D+01 MO Center= 1.2D+00, -1.4D+00, 4.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.865421 12 N s 43 -6.138853 2 N s 368 4.015217 14 O s 343 -3.924794 13 O s 339 3.660553 13 O s 10 -3.590823 1 O s 372 -3.382320 14 O s 68 -3.348149 3 O s 72 3.337103 3 O s 14 3.185656 1 O s Vector 542 Occ=0.000000D+00 E= 6.784372D+01 MO Center= -2.2D-02, 7.9D-01, 2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -6.121308 16 N s 314 5.793848 12 N s 43 4.208976 2 N s 455 -3.838195 17 O s 459 3.696694 17 O s 343 -3.119607 13 O s 484 -3.059766 18 O s 339 3.039805 13 O s 488 2.927748 18 O s 68 2.808576 3 O s Vector 543 Occ=0.000000D+00 E= 6.789804D+01 MO Center= -4.9D-01, 1.3D-01, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.934913 16 N s 43 6.552267 2 N s 314 4.057577 12 N s 459 -3.821406 17 O s 455 3.776505 17 O s 14 -3.603037 1 O s 10 3.492215 1 O s 484 3.036757 18 O s 488 -2.945745 18 O s 68 2.843567 3 O s Vector 544 Occ=0.000000D+00 E= 6.824043D+01 MO Center= -2.9D-01, 2.1D+00, 3.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -6.638458 18 O s 397 6.409845 15 O s 484 5.340065 18 O s 430 4.643565 16 N s 223 4.386191 9 C s 393 3.715097 15 O s 389 -3.280693 15 O s 431 -3.200180 16 N px 480 3.159520 18 O s 252 -2.976752 10 C s Vector 545 Occ=0.000000D+00 E= 6.848506D+01 MO Center= 1.9D+00, -8.4D-01, 6.7D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 7.502628 13 O s 372 -7.384913 14 O s 316 -6.285194 12 N py 339 -5.251097 13 O s 368 5.275680 14 O s 14 -4.982561 1 O s 72 3.878145 3 O s 10 3.456945 1 O s 335 -3.056529 13 O s 364 3.019303 14 O s Vector 546 Occ=0.000000D+00 E= 6.855566D+01 MO Center= -2.6D-01, -2.2D+00, -7.7D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -8.015341 3 O s 14 7.876283 1 O s 44 -5.744243 2 N px 68 5.666356 3 O s 10 -5.461301 1 O s 343 4.886824 13 O s 372 -4.793801 14 O s 316 -4.443085 12 N py 339 -3.324858 13 O s 368 3.243042 14 O s Vector 547 Occ=0.000000D+00 E= 6.879358D+01 MO Center= -8.3D-01, 2.5D+00, 3.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.123426 17 O s 488 -6.659118 18 O s 455 -6.597267 17 O s 484 4.780506 18 O s 397 -4.666655 15 O s 431 -4.496331 16 N px 432 -4.218133 16 N py 451 -3.377820 17 O s 447 3.021067 17 O s 433 -2.826784 16 N pz center of mass -------------- x = 0.04566250 y = 0.00899281 z = 0.05267228 moments of inertia (a.u.) ------------------ 4060.682153676295 6.051107453439 -1057.724298335340 6.051107453439 3651.586376599794 -339.219695124544 -1057.724298335340 -339.219695124544 6385.717758320119 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 -0.299467 -0.909392 -0.909392 1.519316 1 0 1 0 0.294099 -0.618021 -0.618021 1.530141 1 0 0 1 -0.606970 -0.185480 -0.185480 -0.236009 2 2 0 0 -106.848412 -812.308068 -812.308068 1517.767724 2 1 1 0 0.721887 2.888297 2.888297 -5.054707 2 1 0 1 -10.134207 -280.030030 -280.030030 549.925852 2 0 2 0 -107.479985 -916.610413 -916.610413 1725.740840 2 0 1 1 -2.421982 -87.477805 -87.477805 172.533629 2 0 0 2 -75.614557 -223.621996 -223.621996 371.629435 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.997042 -6.939711 -0.175270 0.000002 0.000121 -0.000131 2 N -2.149452 -4.991672 -0.787494 -0.000042 -0.000104 0.000014 3 O -4.329785 -5.034657 -1.663338 0.000022 0.000039 0.000141 4 C -0.977233 -2.581561 -0.492225 -0.000033 -0.000101 0.000306 5 C -2.383728 -0.286123 -1.401994 -0.000075 -0.000098 -0.000236 6 H -4.359396 -0.436224 -0.851388 0.000059 -0.000019 -0.000041 7 C -2.307615 -0.070665 -4.320397 0.000014 0.000045 -0.000032 8 C -1.287327 2.040082 -0.151967 0.000047 0.000143 0.000054 9 C 1.197163 2.151426 0.833634 -0.000038 -0.000216 -0.000012 10 C 2.611244 -0.139898 0.953864 0.000195 0.000030 0.000038 11 C 1.389993 -2.463807 0.479812 -0.000097 0.000008 -0.000133 12 N 5.180602 -0.226782 1.766419 -0.000137 0.000005 0.000074 13 O 6.409452 1.752853 1.922872 0.000030 -0.000021 -0.000000 14 O 6.114627 -2.333460 2.247750 -0.000029 0.000015 -0.000001 15 O 2.119228 4.278978 1.732572 -0.000062 0.000293 -0.000049 16 N -2.812802 4.153346 -0.093988 -0.000062 0.000025 0.000104 17 O -1.978428 6.247210 0.834083 -0.000010 -0.000086 -0.000056 18 O -4.998665 4.057560 -0.947065 0.000074 0.000046 -0.000016 19 H -3.182501 -1.725603 -5.174000 0.000006 -0.000034 -0.000006 20 H -0.359186 0.066521 -4.978654 -0.000019 -0.000014 -0.000007 21 H -3.336629 1.603431 -4.929775 0.000011 0.000012 0.000018 22 H 2.383294 -4.180339 0.938319 0.000063 -0.000012 -0.000079 23 H 0.675225 5.531191 1.547737 0.000082 -0.000075 0.000052 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.10 | 194.13 | ---------------------------------------- | WALL | 0.10 | 194.37 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 15 -961.31335857 -2.6D-06 0.00019 0.00004 0.00142 0.00673 22143.9 ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.24077 -0.00013 2 Stretch 2 3 1.24360 -0.00007 3 Stretch 2 4 1.42681 -0.00004 4 Stretch 4 5 1.50373 0.00005 5 Stretch 4 11 1.35561 -0.00003 6 Stretch 5 6 1.08822 -0.00007 7 Stretch 5 7 1.54908 0.00003 8 Stretch 5 8 1.51310 0.00013 9 Stretch 7 19 1.08873 0.00003 10 Stretch 7 20 1.09073 -0.00002 11 Stretch 7 21 1.08872 -0.00000 12 Stretch 8 9 1.41564 -0.00001 13 Stretch 8 16 1.37955 -0.00001 14 Stretch 9 10 1.42625 0.00003 15 Stretch 9 15 1.31602 0.00019 16 Stretch 10 11 1.41170 0.00009 17 Stretch 10 12 1.42676 -0.00011 18 Stretch 11 22 1.07715 0.00002 19 Stretch 12 13 1.23577 -0.00000 20 Stretch 12 14 1.24578 -0.00003 21 Stretch 15 23 1.01615 -0.00011 22 Stretch 16 17 1.28991 -0.00010 23 Stretch 16 18 1.24271 -0.00006 24 Bend 1 2 3 122.55498 0.00003 25 Bend 1 2 4 120.02440 -0.00002 26 Bend 2 4 5 118.15159 -0.00002 27 Bend 2 4 11 118.97220 0.00002 28 Bend 3 2 4 117.42052 -0.00001 29 Bend 4 5 6 109.31947 0.00000 30 Bend 4 5 7 111.45461 0.00001 31 Bend 4 5 8 109.11201 -0.00002 32 Bend 4 11 10 122.03917 0.00004 33 Bend 4 11 22 119.84393 -0.00001 34 Bend 5 4 11 122.80130 -0.00001 35 Bend 5 7 19 110.08218 -0.00000 36 Bend 5 7 20 110.35654 0.00001 37 Bend 5 7 21 110.00934 -0.00001 38 Bend 5 8 9 123.43840 -0.00000 39 Bend 5 8 16 116.41202 0.00003 40 Bend 6 5 7 107.29440 -0.00001 41 Bend 6 5 8 108.10217 0.00001 42 Bend 7 5 8 111.46848 0.00001 43 Bend 8 9 10 117.92510 0.00000 44 Bend 8 9 15 120.87187 -0.00005 45 Bend 8 16 17 120.29749 -0.00003 46 Bend 8 16 18 120.23269 0.00003 47 Bend 9 8 16 120.10008 -0.00003 48 Bend 9 10 11 119.50279 -0.00001 49 Bend 9 10 12 122.73958 0.00003 50 Bend 9 15 23 104.13891 0.00001 51 Bend 10 9 15 121.10731 0.00005 52 Bend 10 11 22 118.11130 -0.00003 53 Bend 10 12 13 119.62582 0.00004 54 Bend 10 12 14 117.93982 -0.00003 55 Bend 11 10 12 117.49924 -0.00002 56 Bend 13 12 14 122.41946 -0.00001 57 Bend 17 16 18 119.46893 -0.00000 58 Bend 19 7 20 108.84525 -0.00001 59 Bend 19 7 21 108.59974 0.00001 60 Bend 20 7 21 108.90790 0.00000 61 Torsion 1 2 4 5 176.43106 -0.00007 62 Torsion 1 2 4 11 -0.51080 -0.00005 63 Torsion 2 4 5 6 42.88213 -0.00000 64 Torsion 2 4 5 7 -75.55861 -0.00000 65 Torsion 2 4 5 8 160.91256 -0.00001 66 Torsion 2 4 11 10 -176.45810 0.00003 67 Torsion 2 4 11 22 2.66436 0.00001 68 Torsion 3 2 4 5 -3.68142 -0.00008 69 Torsion 3 2 4 11 179.37672 -0.00006 70 Torsion 4 5 7 19 60.37819 0.00000 71 Torsion 4 5 7 20 -59.78613 0.00001 72 Torsion 4 5 7 21 -179.98159 0.00001 73 Torsion 4 5 8 9 23.25347 0.00000 74 Torsion 4 5 8 16 -159.30910 0.00001 75 Torsion 4 11 10 9 11.11626 -0.00003 76 Torsion 4 11 10 12 -174.56183 -0.00005 77 Torsion 5 4 11 10 6.74990 0.00006 78 Torsion 5 4 11 22 -174.12764 0.00004 79 Torsion 5 8 9 10 -8.60749 0.00001 80 Torsion 5 8 9 15 174.91135 0.00000 81 Torsion 5 8 16 17 -176.84311 0.00001 82 Torsion 5 8 16 18 2.81152 -0.00003 83 Torsion 6 5 4 11 -140.30093 -0.00002 84 Torsion 6 5 7 19 -59.26916 -0.00000 85 Torsion 6 5 7 20 -179.43348 0.00000 86 Torsion 6 5 7 21 60.37106 0.00000 87 Torsion 6 5 8 9 142.04606 -0.00000 88 Torsion 6 5 8 16 -40.51651 -0.00000 89 Torsion 7 5 4 11 101.25833 -0.00002 90 Torsion 7 5 8 9 -100.26713 -0.00000 91 Torsion 7 5 8 16 77.17030 -0.00000 92 Torsion 8 5 4 11 -22.27050 -0.00003 93 Torsion 8 5 7 19 -177.44219 -0.00001 94 Torsion 8 5 7 20 62.39349 -0.00000 95 Torsion 8 5 7 21 -57.80197 -0.00000 96 Torsion 8 9 10 11 -9.91047 0.00001 97 Torsion 8 9 10 12 176.07843 0.00003 98 Torsion 8 9 15 23 1.43715 0.00002 99 Torsion 9 8 16 17 0.68522 0.00001 100 Torsion 9 8 16 18 -179.66015 -0.00003 101 Torsion 9 10 11 22 -168.02078 -0.00001 102 Torsion 9 10 12 13 -14.16436 -0.00001 103 Torsion 9 10 12 14 167.20581 -0.00001 104 Torsion 10 9 8 16 174.04539 0.00001 105 Torsion 10 9 15 23 -174.93142 0.00002 106 Torsion 11 10 9 15 166.56199 0.00001 107 Torsion 11 10 12 13 171.71148 0.00000 108 Torsion 11 10 12 14 -6.91835 0.00000 109 Torsion 12 10 9 15 -7.44912 0.00003 110 Torsion 12 10 11 22 6.30114 -0.00003 111 Torsion 15 9 8 16 -2.43577 -0.00000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94626E-07 Largest S eigenvalue : 5.58475E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.95D-07 9.98D-07 1.18D-06 1.68D-06 3.89D-06 5.58D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 22155.1 Time prior to 1st pass: 22155.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.3133106082 -2.23D+03 5.42D-05 3.98D-04 22245.4 d= 0,ls=0.0,diis 2 -961.3133609874 -5.04D-05 8.24D-06 6.10D-06 22335.8 d= 0,ls=0.0,diis 3 -961.3133609359 5.15D-08 5.00D-06 9.69D-06 22425.1 Total DFT energy = -961.313360935875 One electron energy = -3851.729782948548 Coulomb energy = 1742.875276892009 Exchange-Corr. energy = -121.239374088218 Nuclear repulsion energy = 1268.780519208882 Numeric. integr. density = 126.000001757444 Total iterative time = 269.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.906069D+01 MO Center= 1.1D+00, 2.3D+00, 9.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552722 15 O s 389 0.463102 15 O s 397 0.048046 15 O s 223 0.029930 9 C s Vector 2 Occ=2.000000D+00 E=-1.904079D+01 MO Center= -2.3D+00, -2.7D+00, -8.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552702 3 O s 60 0.463230 3 O s 72 -0.059022 3 O s 68 0.045780 3 O s 43 0.039261 2 N s 44 -0.030283 2 N px Vector 3 Occ=2.000000D+00 E=-1.903961D+01 MO Center= -1.0D+00, 3.3D+00, 4.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552717 17 O s 447 0.463194 17 O s 459 -0.060572 17 O s 455 0.047748 17 O s 430 0.045319 16 N s Vector 4 Occ=2.000000D+00 E=-1.903723D+01 MO Center= -5.3D-01, -3.7D+00, -8.7D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552702 1 O s 2 0.463233 1 O s 14 -0.060803 1 O s 10 0.045973 1 O s 43 0.045567 2 N s Vector 5 Occ=2.000000D+00 E=-1.903672D+01 MO Center= -2.6D+00, 2.1D+00, -5.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552707 18 O s 476 0.463214 18 O s 488 -0.060126 18 O s 484 0.046836 18 O s 430 0.043706 16 N s 431 -0.028862 16 N px Vector 6 Occ=2.000000D+00 E=-1.903403D+01 MO Center= 3.4D+00, 9.3D-01, 1.0D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552695 13 O s 331 0.463242 13 O s 343 -0.059880 13 O s 339 0.045114 13 O s 314 0.042324 12 N s 316 0.032978 12 N py Vector 7 Occ=2.000000D+00 E=-1.903165D+01 MO Center= 3.2D+00, -1.2D+00, 1.2D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552699 14 O s 360 0.463240 14 O s 372 -0.057105 14 O s 368 0.045216 14 O s 314 0.041844 12 N s 316 -0.030243 12 N py Vector 8 Occ=2.000000D+00 E=-1.443413D+01 MO Center= -1.1D+00, -2.6D+00, -4.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559278 2 N s 31 0.457657 2 N s 39 0.054293 2 N s Vector 9 Occ=2.000000D+00 E=-1.443279D+01 MO Center= 2.7D+00, -1.2D-01, 9.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559282 12 N s 302 0.457663 12 N s 310 0.052084 12 N s Vector 10 Occ=2.000000D+00 E=-1.442933D+01 MO Center= -1.5D+00, 2.2D+00, -5.0D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559285 16 N s 418 0.457626 16 N s 426 0.054961 16 N s Vector 11 Occ=2.000000D+00 E=-1.018311D+01 MO Center= 6.3D-01, 1.1D+00, 4.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565317 9 C s 215 0.452709 9 C s 219 0.038535 9 C s 223 0.033251 9 C s Vector 12 Occ=2.000000D+00 E=-1.012288D+01 MO Center= 1.4D+00, -7.4D-02, 5.1D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.565165 10 C s 244 0.452387 10 C s 252 0.059793 10 C s 248 0.033610 10 C s 314 -0.030922 12 N s Vector 13 Occ=2.000000D+00 E=-1.012213D+01 MO Center= -6.8D-01, 1.1D+00, -8.0D-02, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565212 8 C s 186 0.452421 8 C s 194 0.059345 8 C s 190 0.031343 8 C s Vector 14 Occ=2.000000D+00 E=-1.011966D+01 MO Center= -5.2D-01, -1.4D+00, -2.6D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565055 4 C s 89 0.452307 4 C s 97 0.063597 4 C s 43 -0.032281 2 N s 93 0.031486 4 C s Vector 15 Occ=2.000000D+00 E=-1.010467D+01 MO Center= 7.3D-01, -1.3D+00, 2.6D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564916 11 C s 273 0.452420 11 C s 277 0.041071 11 C s 281 0.031859 11 C s Vector 16 Occ=2.000000D+00 E=-1.010361D+01 MO Center= -1.3D+00, -1.5D-01, -7.4D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565304 5 C s 118 0.452492 5 C s 126 0.038937 5 C s 122 0.036807 5 C s 165 -0.025548 7 C s Vector 17 Occ=2.000000D+00 E=-1.006749D+01 MO Center= -1.2D+00, -3.7D-02, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565199 7 C s 157 0.452923 7 C s 165 0.064590 7 C s 161 0.031095 7 C s 169 0.028227 7 C s Vector 18 Occ=2.000000D+00 E=-1.103639D+00 MO Center= -1.3D+00, -2.9D+00, -4.5D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.393025 2 N s 64 0.265126 3 O s 6 0.261333 1 O s 10 0.157812 1 O s 39 0.156780 2 N s 68 0.155935 3 O s 31 -0.139800 2 N s 43 0.106239 2 N s 30 -0.092528 2 N s 60 -0.091061 3 O s Vector 19 Occ=2.000000D+00 E=-1.100531D+00 MO Center= 3.0D+00, -1.0D-01, 1.0D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.391921 12 N s 335 0.268194 13 O s 364 0.255125 14 O s 310 0.163713 12 N s 339 0.156044 13 O s 368 0.151606 14 O s 302 -0.139791 12 N s 314 0.099651 12 N s 301 -0.092533 12 N s 331 -0.092024 13 O s Vector 20 Occ=2.000000D+00 E=-1.094281D+00 MO Center= -1.6D+00, 2.4D+00, -5.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.387590 16 N s 480 0.274782 18 O s 451 0.243775 17 O s 484 0.170689 18 O s 426 0.165824 16 N s 455 0.141381 17 O s 418 -0.137813 16 N s 430 0.115956 16 N s 476 -0.094872 18 O s 417 -0.091080 16 N s Vector 21 Occ=2.000000D+00 E=-9.855072D-01 MO Center= 7.6D-01, 2.1D+00, 7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.476925 15 O s 397 0.333382 15 O s 389 -0.162525 15 O s 219 0.159448 9 C s 223 0.150399 9 C s 388 -0.105259 15 O s 480 -0.102289 18 O s 252 -0.096125 10 C s 225 -0.094985 9 C py 484 -0.077404 18 O s Vector 22 Occ=2.000000D+00 E=-9.283270D-01 MO Center= -1.3D+00, -3.0D+00, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.357278 1 O s 64 -0.355370 3 O s 10 0.269726 1 O s 68 -0.268032 3 O s 36 0.166254 2 N px 2 -0.122487 1 O s 60 0.121674 3 O s 32 0.115980 2 N px 37 -0.096291 2 N py 1 -0.079320 1 O s Vector 23 Occ=2.000000D+00 E=-9.235393D-01 MO Center= 3.0D+00, -1.1D-01, 1.0D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 364 -0.355401 14 O s 335 0.350175 13 O s 368 -0.263066 14 O s 339 0.256359 13 O s 308 0.204147 12 N py 304 0.142823 12 N py 360 0.121593 14 O s 331 -0.119560 13 O s 359 0.078742 14 O s 330 -0.077447 13 O s Vector 24 Occ=2.000000D+00 E=-9.149267D-01 MO Center= -1.4D+00, 2.5D+00, 8.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.376147 17 O s 480 -0.320033 18 O s 455 0.283647 17 O s 484 -0.247503 18 O s 423 0.138605 16 N px 447 -0.128212 17 O s 393 -0.118736 15 O s 476 0.109664 18 O s 424 0.101417 16 N py 419 0.096028 16 N px Vector 25 Occ=2.000000D+00 E=-7.903724D-01 MO Center= -5.8D-02, -1.9D-01, -3.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.221672 4 C s 248 0.196600 10 C s 277 0.197476 11 C s 190 0.195197 8 C s 122 0.175277 5 C s 219 0.133916 9 C s 393 -0.102535 15 O s 89 -0.081597 4 C s 252 0.078646 10 C s 397 -0.078414 15 O s Vector 26 Occ=2.000000D+00 E=-7.338093D-01 MO Center= -1.5D-01, 7.0D-01, 9.2D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.261227 8 C s 248 -0.199491 10 C s 430 -0.170127 16 N s 277 -0.163212 11 C s 422 0.141722 16 N s 480 -0.137394 18 O s 451 -0.134778 17 O s 424 -0.124738 16 N py 484 -0.117659 18 O s 194 0.113218 8 C s Vector 27 Occ=2.000000D+00 E=-7.211420D-01 MO Center= 1.5D-01, -7.1D-01, 2.8D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.253455 4 C s 248 -0.211144 10 C s 43 -0.155918 2 N s 219 -0.148286 9 C s 314 0.126307 12 N s 37 0.123822 2 N py 252 -0.122368 10 C s 35 0.119237 2 N s 64 -0.118665 3 O s 6 -0.109262 1 O s Vector 28 Occ=2.000000D+00 E=-6.525093D-01 MO Center= -1.0D+00, -1.2D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.293008 7 C s 122 0.240855 5 C s 422 -0.135846 16 N s 169 0.125103 7 C s 43 0.120293 2 N s 430 0.116516 16 N s 35 -0.114013 2 N s 451 0.109674 17 O s 157 -0.106836 7 C s 6 0.099145 1 O s Vector 29 Occ=2.000000D+00 E=-6.195998D-01 MO Center= 8.0D-01, -1.3D-01, 3.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.221843 12 N s 219 -0.174136 9 C s 307 -0.149079 12 N px 335 -0.145503 13 O s 364 -0.145709 14 O s 249 0.144027 10 C px 277 -0.142341 11 C s 368 -0.134212 14 O s 35 0.133136 2 N s 339 -0.128860 13 O s Vector 30 Occ=2.000000D+00 E=-5.963810D-01 MO Center= 2.0D-01, -2.5D-01, 1.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 -0.284465 11 C s 219 0.279521 9 C s 35 0.168502 2 N s 250 0.124680 10 C py 64 -0.123968 3 O s 393 -0.115242 15 O s 68 -0.112939 3 O s 273 0.103098 11 C s 223 0.096557 9 C s 94 -0.095100 4 C px Vector 31 Occ=2.000000D+00 E=-5.517689D-01 MO Center= -7.5D-01, 1.3D-01, -1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.306151 7 C s 122 -0.207456 5 C s 422 0.115371 16 N s 157 -0.107513 7 C s 165 0.100047 7 C s 306 -0.098508 12 N s 219 0.097797 9 C s 126 -0.093989 5 C s 125 -0.093136 5 C pz 455 -0.093307 17 O s Vector 32 Occ=2.000000D+00 E=-5.105675D-01 MO Center= -3.3D-01, 1.4D+00, 1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.201587 16 N s 480 -0.171140 18 O s 484 -0.168004 18 O s 395 -0.150191 15 O py 190 -0.146320 8 C s 220 0.145629 9 C px 194 -0.127796 8 C s 455 -0.125567 17 O s 426 0.124309 16 N s 122 0.115295 5 C s Vector 33 Occ=2.000000D+00 E=-4.784950D-01 MO Center= 6.8D-01, -5.8D-01, 2.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.219536 12 N s 35 -0.182803 2 N s 339 -0.182801 13 O s 248 -0.178437 10 C s 335 -0.172109 13 O s 68 0.170877 3 O s 64 0.158666 3 O s 368 -0.155852 14 O s 364 -0.147769 14 O s 93 0.142231 4 C s Vector 34 Occ=2.000000D+00 E=-4.522211D-01 MO Center= -3.2D-01, -2.7D-01, 6.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.158249 3 O s 64 0.136763 3 O s 451 0.136759 17 O s 455 0.137397 17 O s 169 -0.129423 7 C s 10 0.128254 1 O s 484 0.125264 18 O s 35 -0.123883 2 N s 368 0.123245 14 O s 422 -0.118849 16 N s Vector 35 Occ=2.000000D+00 E=-4.409658D-01 MO Center= -6.4D-02, -2.6D-01, 1.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 395 0.182587 15 O py 10 0.179784 1 O s 6 0.166475 1 O s 399 0.128398 15 O py 391 0.125693 15 O py 37 0.125006 2 N py 277 -0.124270 11 C s 451 -0.123173 17 O s 455 -0.111952 17 O s 248 0.108202 10 C s Vector 36 Occ=2.000000D+00 E=-4.332517D-01 MO Center= 6.5D-01, 7.4D-01, 3.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 0.142113 13 O s 424 0.134516 16 N py 221 0.133052 9 C py 335 0.128116 13 O s 430 0.126887 16 N s 455 -0.123079 17 O s 250 -0.119169 10 C py 220 -0.110462 9 C px 278 0.106255 11 C px 451 -0.105188 17 O s Vector 37 Occ=2.000000D+00 E=-4.217013D-01 MO Center= -2.4D-01, -1.0D-01, 2.9D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.239857 7 C s 425 -0.177149 16 N pz 130 -0.151404 5 C s 38 -0.147608 2 N pz 126 0.143760 5 C s 309 -0.134805 12 N pz 43 0.128045 2 N s 133 0.123746 5 C pz 430 0.117723 16 N s 421 -0.116230 16 N pz Vector 38 Occ=2.000000D+00 E=-4.172822D-01 MO Center= -1.2D+00, -9.8D-01, -3.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.250775 2 N pz 34 0.164640 2 N pz 42 0.159363 2 N pz 425 -0.151748 16 N pz 9 0.128493 1 O pz 67 0.107179 3 O pz 421 -0.099631 16 N pz 429 -0.098213 16 N pz 13 0.096060 1 O pz 65 -0.091782 3 O px Vector 39 Occ=2.000000D+00 E=-4.123419D-01 MO Center= 2.0D+00, -3.3D-01, 7.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.200613 12 N px 309 -0.181026 12 N pz 303 0.132871 12 N px 313 -0.130426 12 N pz 368 -0.125331 14 O s 367 -0.124391 14 O pz 305 -0.118452 12 N pz 364 -0.107798 14 O s 338 -0.102194 13 O pz 366 0.097809 14 O py Vector 40 Occ=2.000000D+00 E=-4.106902D-01 MO Center= 7.4D-01, -2.1D-02, 3.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 0.204333 12 N pz 425 -0.166007 16 N pz 305 0.134126 12 N pz 368 -0.132626 14 O s 313 0.123700 12 N pz 364 -0.112391 14 O s 429 -0.110113 16 N pz 421 -0.109006 16 N pz 338 0.107157 13 O pz 126 0.104653 5 C s Vector 41 Occ=2.000000D+00 E=-4.055661D-01 MO Center= -1.3D+00, -2.1D-01, -3.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 0.182496 18 O s 423 0.176846 16 N px 36 -0.162567 2 N px 480 0.153508 18 O s 68 -0.151088 3 O s 64 -0.123849 3 O s 481 -0.118046 18 O px 419 0.116927 16 N px 93 0.114219 4 C s 32 -0.106920 2 N px Vector 42 Occ=2.000000D+00 E=-3.935619D-01 MO Center= -1.4D+00, -3.2D-01, -3.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.174194 1 O s 484 -0.172539 18 O s 68 -0.160499 3 O s 423 -0.155505 16 N px 36 -0.154381 2 N px 169 0.145676 7 C s 8 -0.140693 1 O py 481 0.134899 18 O px 455 0.133985 17 O s 65 0.131900 3 O px Vector 43 Occ=2.000000D+00 E=-3.903542D-01 MO Center= 2.2D+00, -1.2D-01, 7.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -0.243625 13 O s 308 0.224127 12 N py 335 -0.190349 13 O s 368 0.184353 14 O s 337 -0.162429 13 O py 316 -0.157821 12 N py 304 0.145911 12 N py 364 0.137650 14 O s 336 -0.134073 13 O px 366 -0.127469 14 O py Vector 44 Occ=2.000000D+00 E=-3.717456D-01 MO Center= -5.6D-01, 6.7D-01, -1.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.143324 15 O px 481 -0.135663 18 O px 397 0.134619 15 O s 124 0.127920 5 C py 484 0.126214 18 O s 393 0.120778 15 O s 430 0.114057 16 N s 398 0.109912 15 O px 190 0.105799 8 C s 10 0.102662 1 O s Vector 45 Occ=2.000000D+00 E=-3.449364D-01 MO Center= -3.1D-01, -2.8D-01, -6.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 0.144969 7 C px 123 0.138062 5 C px 278 0.124365 11 C px 250 -0.118296 10 C py 158 0.104146 7 C px 147 -0.103145 6 H s 515 0.100711 20 H s 119 0.097107 5 C px 279 0.094394 11 C py 94 -0.091308 4 C px Vector 46 Occ=2.000000D+00 E=-3.284775D-01 MO Center= 1.4D-01, 3.2D-01, -1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.132782 11 C py 396 0.126781 15 O pz 222 0.125776 9 C pz 250 -0.123411 10 C py 125 0.118055 5 C pz 400 0.112326 15 O pz 169 -0.111521 7 C s 164 -0.110498 7 C pz 395 -0.100045 15 O py 275 0.094918 11 C py Vector 47 Occ=2.000000D+00 E=-3.199781D-01 MO Center= 1.4D-01, 4.7D-01, -2.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.203554 15 O pz 400 0.169765 15 O pz 392 0.139570 15 O pz 163 -0.134056 7 C py 279 -0.123188 11 C py 221 -0.103783 9 C py 525 -0.102080 21 H s 535 0.097839 22 H s 159 -0.096532 7 C py 222 0.091601 9 C pz Vector 48 Occ=2.000000D+00 E=-3.123855D-01 MO Center= 1.6D-02, 1.0D+00, -3.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.215285 15 O px 398 0.172442 15 O px 390 0.148871 15 O px 505 0.134934 19 H s 222 -0.131930 9 C pz 397 0.128983 15 O s 164 -0.122365 7 C pz 396 -0.114047 15 O pz 400 -0.103157 15 O pz 125 0.101422 5 C pz Vector 49 Occ=2.000000D+00 E=-2.894075D-01 MO Center= -4.7D-01, 2.5D-01, -8.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.202633 7 C s 125 0.189884 5 C pz 164 -0.161964 7 C pz 515 0.151047 20 H s 430 -0.142416 16 N s 396 -0.131583 15 O pz 121 0.126638 5 C pz 162 0.126950 7 C px 130 0.117806 5 C s 168 -0.117320 7 C pz Vector 50 Occ=2.000000D+00 E=-2.710610D-01 MO Center= -8.4D-01, 5.7D-02, -1.2D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.191476 7 C py 525 0.164299 21 H s 124 -0.156717 5 C py 167 0.140735 7 C py 159 0.138336 7 C py 505 -0.132921 19 H s 128 -0.126780 5 C py 394 0.120020 15 O px 524 0.118706 21 H s 120 -0.105295 5 C py Vector 51 Occ=2.000000D+00 E=-2.566133D-01 MO Center= -8.0D-01, 1.8D-01, -9.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.193758 5 C px 162 -0.162331 7 C px 127 0.147966 5 C px 147 -0.148156 6 H s 515 -0.145076 20 H s 119 0.133042 5 C px 158 -0.116898 7 C px 166 -0.116543 7 C px 146 -0.113305 6 H s 514 -0.103842 20 H s Vector 52 Occ=2.000000D+00 E=-2.265167D-01 MO Center= 5.2D-01, -4.3D-01, 1.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.209318 11 C pz 251 0.170274 10 C pz 284 0.151631 11 C pz 169 -0.143772 7 C s 255 0.140614 10 C pz 276 0.137546 11 C pz 96 0.128033 4 C pz 396 -0.128035 15 O pz 400 -0.119270 15 O pz 247 0.111252 10 C pz Vector 53 Occ=2.000000D+00 E=-2.115626D-01 MO Center= -1.7D-01, 8.8D-01, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.221204 16 N s 452 -0.180964 17 O px 456 -0.170171 17 O px 169 0.164334 7 C s 336 0.151976 13 O px 453 0.151589 17 O py 482 0.150604 18 O py 486 0.140741 18 O py 457 0.137636 17 O py 340 0.136727 13 O px Vector 54 Occ=2.000000D+00 E=-2.020460D-01 MO Center= -1.4D+00, -1.2D+00, -3.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.252530 2 N s 66 -0.234273 3 O py 70 -0.221135 3 O py 8 -0.178211 1 O py 62 -0.164760 3 O py 430 -0.156339 16 N s 12 -0.154804 1 O py 482 -0.150353 18 O py 103 0.139591 4 C py 486 -0.140163 18 O py Vector 55 Occ=2.000000D+00 E=-2.008320D-01 MO Center= -1.6D+00, 1.9D+00, -5.9D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.273090 17 O pz 458 0.258536 17 O pz 483 -0.242232 18 O pz 487 -0.221537 18 O pz 450 0.188303 17 O pz 479 -0.166856 18 O pz 133 -0.106793 5 C pz 453 -0.105832 17 O py 481 0.100487 18 O px 457 -0.097040 17 O py Vector 56 Occ=2.000000D+00 E=-1.983494D-01 MO Center= -1.2D+00, -2.7D+00, -4.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.283839 1 O pz 67 -0.269174 3 O pz 13 0.260273 1 O pz 71 -0.248827 3 O pz 5 0.195409 1 O pz 63 -0.185149 3 O pz 65 0.123817 3 O px 69 0.112345 3 O px 7 -0.092531 1 O px 61 0.085866 3 O px Vector 57 Occ=2.000000D+00 E=-1.933671D-01 MO Center= 2.7D+00, -1.8D-01, 9.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 0.249089 14 O px 338 0.246932 13 O pz 314 0.235560 12 N s 369 0.231119 14 O px 342 0.225045 13 O pz 367 -0.184697 14 O pz 361 0.174102 14 O px 334 0.170549 13 O pz 371 -0.170230 14 O pz 257 -0.167840 10 C px Vector 58 Occ=2.000000D+00 E=-1.919073D-01 MO Center= 2.1D+00, 1.5D-01, 8.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 367 0.246972 14 O pz 371 0.227711 14 O pz 336 0.185797 13 O px 363 0.170945 14 O pz 340 0.162416 13 O px 252 0.158848 10 C s 482 -0.147508 18 O py 338 -0.145952 13 O pz 430 -0.145426 16 N s 365 0.144081 14 O px Vector 59 Occ=2.000000D+00 E=-1.824291D-01 MO Center= -8.2D-01, 1.8D+00, 1.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.289266 18 O py 486 0.274394 18 O py 452 0.228521 17 O px 456 0.211165 17 O px 478 0.201183 18 O py 488 -0.174261 18 O s 448 0.158732 17 O px 132 -0.151159 5 C py 431 -0.142321 16 N px 430 0.115786 16 N s Vector 60 Occ=2.000000D+00 E=-1.783243D-01 MO Center= -1.3D+00, -2.8D+00, -4.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.302719 3 O py 70 0.289596 3 O py 7 -0.267546 1 O px 11 -0.242980 1 O px 62 0.210318 3 O py 72 0.195896 3 O s 3 -0.187543 1 O px 44 0.184478 2 N px 14 -0.145398 1 O s 287 0.128431 11 C py Vector 61 Occ=2.000000D+00 E=-1.680254D-01 MO Center= 2.4D+00, 4.7D-01, 8.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.229575 13 O px 340 0.222676 13 O px 337 -0.213171 13 O py 365 -0.190193 14 O px 369 -0.190294 14 O px 341 -0.184159 13 O py 366 -0.177011 14 O py 316 0.165825 12 N py 332 0.157553 13 O px 333 -0.150743 13 O py Vector 62 Occ=2.000000D+00 E=-1.573067D-01 MO Center= -2.7D-01, 7.4D-01, 1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.197302 8 C pz 396 -0.185878 15 O pz 400 -0.181250 15 O pz 197 0.165072 8 C pz 201 0.138493 8 C pz 96 -0.130297 4 C pz 189 0.129557 8 C pz 392 -0.127264 15 O pz 222 0.120789 9 C pz 483 -0.119675 18 O pz Vector 63 Occ=2.000000D+00 E=-1.061974D-01 MO Center= 3.2D-02, -5.9D-02, 2.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 255 0.210559 10 C pz 251 0.205023 10 C pz 96 -0.172695 4 C pz 100 -0.172106 4 C pz 197 -0.162984 8 C pz 193 -0.156949 8 C pz 247 0.134578 10 C pz 259 0.116012 10 C pz 92 -0.113008 4 C pz 487 0.108950 18 O pz Vector 64 Occ=0.000000D+00 E= 8.705289D-03 MO Center= -5.3D-01, -1.0D+00, -8.0D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.238799 2 N pz 288 -0.232159 11 C pz 507 0.220792 19 H s 38 0.212380 2 N pz 284 -0.211813 11 C pz 43 0.209879 2 N s 71 -0.181813 3 O pz 131 -0.179826 5 C px 280 -0.177912 11 C pz 13 -0.167321 1 O pz Vector 65 Occ=0.000000D+00 E= 1.917153D-02 MO Center= 8.9D-01, 6.0D-01, 4.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 313 0.254333 12 N pz 309 0.223539 12 N pz 126 0.219723 5 C s 429 0.209809 16 N pz 149 -0.196116 6 H s 342 -0.186864 13 O pz 425 0.184339 16 N pz 226 -0.180087 9 C pz 371 -0.178282 14 O pz 133 0.170348 5 C pz Vector 66 Occ=0.000000D+00 E= 7.417332D-02 MO Center= 1.5D-01, -1.2D-01, -4.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.008043 7 C s 130 -1.206525 5 C s 133 0.923358 5 C pz 527 -0.799167 21 H s 507 -0.792478 19 H s 172 0.468017 7 C pz 259 -0.401807 10 C pz 517 -0.389933 20 H s 165 0.380044 7 C s 200 0.374512 8 C py Vector 67 Occ=0.000000D+00 E= 8.938690D-02 MO Center= -4.5D-01, 2.8D-02, -2.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.837313 7 C s 133 4.381567 5 C pz 130 -3.886903 5 C s 517 -2.393987 20 H s 199 1.998511 8 C px 102 1.856159 4 C px 172 1.862321 7 C pz 131 -1.817475 5 C px 430 1.753860 16 N s 43 1.540182 2 N s Vector 68 Occ=0.000000D+00 E= 1.076011D-01 MO Center= -5.2D-01, 9.5D-01, -2.3D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.348894 7 C s 130 -4.293951 5 C s 149 2.734610 6 H s 314 -2.664950 12 N s 200 2.503489 8 C py 133 2.477663 5 C pz 131 2.255118 5 C px 229 -2.253661 9 C py 547 2.055786 23 H s 257 1.797028 10 C px Vector 69 Occ=0.000000D+00 E= 1.130296D-01 MO Center= 5.7D-01, -4.9D-01, -6.7D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.717561 22 H s 287 5.320630 11 C py 229 3.314268 9 C py 103 -3.274733 4 C py 43 -2.461778 2 N s 286 -2.443108 11 C px 527 -2.297421 21 H s 547 -2.298087 23 H s 132 2.180471 5 C py 258 -2.138216 10 C py Vector 70 Occ=0.000000D+00 E= 1.142727D-01 MO Center= -1.6D+00, -2.2D-02, -1.4D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.568873 6 H s 131 3.157586 5 C px 517 -2.684891 20 H s 130 -2.267116 5 C s 430 2.075089 16 N s 169 1.759959 7 C s 507 1.634233 19 H s 256 -1.480572 10 C s 527 1.405823 21 H s 43 1.364818 2 N s Vector 71 Occ=0.000000D+00 E= 1.289241D-01 MO Center= -4.7D-01, -3.6D-01, -6.4D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.532654 7 C s 430 1.220692 16 N s 130 -1.190431 5 C s 104 1.106114 4 C pz 314 0.958018 12 N s 199 0.843673 8 C px 43 0.740031 2 N s 286 0.736364 11 C px 257 -0.680132 10 C px 288 -0.674962 11 C pz Vector 72 Occ=0.000000D+00 E= 1.329804D-01 MO Center= -1.3D+00, 4.5D-01, -2.0D+00, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 5.115475 19 H s 527 -2.858732 21 H s 547 2.334899 23 H s 149 -2.095868 6 H s 171 1.902109 7 C py 131 -1.842314 5 C px 169 -1.751778 7 C s 517 -1.750877 20 H s 229 -1.525521 9 C py 199 -1.234699 8 C px Vector 73 Occ=0.000000D+00 E= 1.343645D-01 MO Center= -3.7D-02, -4.9D-01, -9.0D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.219226 22 H s 131 -4.390575 5 C px 527 4.252143 21 H s 517 -4.120651 20 H s 149 -3.344944 6 H s 287 2.770911 11 C py 170 2.390267 7 C px 286 -2.316664 11 C px 430 2.192053 16 N s 43 1.983361 2 N s Vector 74 Occ=0.000000D+00 E= 1.506972D-01 MO Center= 7.7D-01, -2.6D-01, 6.2D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.782161 10 C px 169 8.176898 7 C s 199 6.681414 8 C px 102 6.400811 4 C px 43 6.210175 2 N s 430 6.014300 16 N s 314 -5.647250 12 N s 130 -4.840418 5 C s 103 4.338320 4 C py 133 3.433700 5 C pz Vector 75 Occ=0.000000D+00 E= 1.559347D-01 MO Center= -8.8D-01, 2.7D-01, -3.5D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.645429 7 C s 130 -7.522980 5 C s 430 7.098516 16 N s 43 6.983061 2 N s 102 4.685674 4 C px 199 4.129698 8 C px 133 4.063705 5 C pz 256 -3.673390 10 C s 101 -3.384057 4 C s 198 -3.321412 8 C s Vector 76 Occ=0.000000D+00 E= 1.616240D-01 MO Center= -4.8D-01, 8.7D-02, -2.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 27.007763 7 C s 133 12.710204 5 C pz 130 -11.544349 5 C s 172 8.265028 7 C pz 199 6.072843 8 C px 102 6.018209 4 C px 131 -5.733600 5 C px 149 -4.974077 6 H s 430 4.622770 16 N s 43 4.519561 2 N s Vector 77 Occ=0.000000D+00 E= 1.711593D-01 MO Center= -4.6D-01, -1.7D-01, -9.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 5.269977 5 C py 171 -3.733477 7 C py 314 -2.542750 12 N s 527 2.422992 21 H s 14 2.151674 1 O s 229 -2.160450 9 C py 257 2.155659 10 C px 102 2.133057 4 C px 45 2.067558 2 N py 133 1.960520 5 C pz Vector 78 Occ=0.000000D+00 E= 1.730501D-01 MO Center= -6.5D-01, -2.9D-02, -2.1D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.759023 8 C py 430 -7.080230 16 N s 103 6.674310 4 C py 43 4.807028 2 N s 527 -4.562260 21 H s 132 -4.250812 5 C py 199 -3.960645 8 C px 507 3.968625 19 H s 537 3.644060 22 H s 171 3.357381 7 C py Vector 79 Occ=0.000000D+00 E= 1.876052D-01 MO Center= 2.8D-01, 2.2D-01, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 6.993472 7 C s 229 -4.088387 9 C py 537 -3.126556 22 H s 200 2.983993 8 C py 430 -2.637946 16 N s 43 -2.166628 2 N s 401 2.111009 15 O s 256 1.806328 10 C s 287 -1.745995 11 C py 133 1.550441 5 C pz Vector 80 Occ=0.000000D+00 E= 1.883635D-01 MO Center= 5.8D-01, -2.2D-01, -7.4D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.300437 7 C s 130 -8.157537 5 C s 133 6.477068 5 C pz 199 4.468573 8 C px 102 3.805968 4 C px 430 3.647007 16 N s 172 3.498597 7 C pz 198 -3.441372 8 C s 101 -3.334447 4 C s 256 -3.233339 10 C s Vector 81 Occ=0.000000D+00 E= 2.003588D-01 MO Center= 4.1D-01, 6.7D-01, -6.0D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.890485 12 N s 132 5.208781 5 C py 257 -4.998292 10 C px 229 4.657452 9 C py 169 3.822078 7 C s 103 -3.622272 4 C py 287 3.601726 11 C py 343 -3.548358 13 O s 228 3.405851 9 C px 537 2.839094 22 H s Vector 82 Occ=0.000000D+00 E= 2.037195D-01 MO Center= 2.0D-02, -1.5D-01, 4.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.409700 2 N s 169 -5.954887 7 C s 103 3.268928 4 C py 230 3.036585 9 C pz 14 -2.965731 1 O s 132 2.665415 5 C py 102 2.547718 4 C px 517 2.469053 20 H s 287 -2.311874 11 C py 72 -2.277017 3 O s Vector 83 Occ=0.000000D+00 E= 2.079123D-01 MO Center= -6.7D-01, 3.8D-02, -4.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.881572 7 C s 132 -3.765315 5 C py 133 3.143762 5 C pz 287 -2.978124 11 C py 43 2.942690 2 N s 259 -2.846142 10 C pz 527 -2.749199 21 H s 200 2.708335 8 C py 430 -2.650393 16 N s 229 -2.559758 9 C py Vector 84 Occ=0.000000D+00 E= 2.089479D-01 MO Center= 1.2D-01, -3.2D-01, -4.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.105232 7 C s 314 7.768849 12 N s 257 -5.367817 10 C px 133 5.320593 5 C pz 130 -4.298510 5 C s 131 -4.244579 5 C px 43 2.736904 2 N s 228 2.511142 9 C px 517 -2.521383 20 H s 170 2.448605 7 C px Vector 85 Occ=0.000000D+00 E= 2.179728D-01 MO Center= -1.7D-01, -7.0D-01, -2.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.706391 7 C s 130 -6.947836 5 C s 199 5.518459 8 C px 287 4.685896 11 C py 537 4.322956 22 H s 149 4.034564 6 H s 257 3.902077 10 C px 430 3.769152 16 N s 133 3.450795 5 C pz 314 -3.255503 12 N s Vector 86 Occ=0.000000D+00 E= 2.203594D-01 MO Center= -7.3D-01, -2.4D-01, -3.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 5.367368 5 C px 430 -5.000596 16 N s 287 -4.722034 11 C py 201 3.906820 8 C pz 286 3.922918 11 C px 149 3.322671 6 H s 537 -3.241430 22 H s 133 -3.113887 5 C pz 507 3.103314 19 H s 104 3.024094 4 C pz Vector 87 Occ=0.000000D+00 E= 2.264524D-01 MO Center= -5.6D-01, 2.6D-01, -5.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.124085 7 C s 130 -10.763763 5 C s 172 5.504191 7 C pz 133 5.172792 5 C pz 131 4.776429 5 C px 198 -4.279404 8 C s 101 -3.709958 4 C s 285 -3.728024 11 C s 227 -3.702802 9 C s 102 3.598527 4 C px Vector 88 Occ=0.000000D+00 E= 2.278275D-01 MO Center= -1.7D-01, -5.7D-01, -5.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 -6.319095 11 C py 43 6.146005 2 N s 169 5.994881 7 C s 537 -5.895473 22 H s 286 5.281080 11 C px 131 4.826053 5 C px 149 4.753104 6 H s 103 4.231759 4 C py 104 3.179948 4 C pz 257 -2.817151 10 C px Vector 89 Occ=0.000000D+00 E= 2.353621D-01 MO Center= 1.3D-01, -5.1D-01, 1.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.260570 12 N s 229 6.565003 9 C py 259 -5.356522 10 C pz 257 -5.287796 10 C px 102 -4.989981 4 C px 430 4.990041 16 N s 169 -4.951638 7 C s 200 -4.031195 8 C py 372 -3.643790 14 O s 488 -3.659827 18 O s Vector 90 Occ=0.000000D+00 E= 2.434281D-01 MO Center= 4.4D-01, 1.4D-01, -5.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.974256 7 C s 200 8.866245 8 C py 133 7.782761 5 C pz 430 -5.450415 16 N s 130 -5.302039 5 C s 229 -5.225909 9 C py 201 -4.556037 8 C pz 517 4.157148 20 H s 258 3.675375 10 C py 170 -3.578648 7 C px Vector 91 Occ=0.000000D+00 E= 2.455805D-01 MO Center= -1.7D-01, 5.4D-01, -4.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.596580 7 C s 201 5.517133 8 C pz 230 -4.932200 9 C pz 314 4.837812 12 N s 131 4.788861 5 C px 488 4.340244 18 O s 259 4.268329 10 C pz 430 -4.045436 16 N s 517 3.963993 20 H s 130 -3.902971 5 C s Vector 92 Occ=0.000000D+00 E= 2.468404D-01 MO Center= 2.7D-01, 3.6D-01, -3.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.428078 2 N s 314 6.464571 12 N s 131 -5.365990 5 C px 430 4.569897 16 N s 170 4.503834 7 C px 102 4.448960 4 C px 517 -4.135046 20 H s 200 -3.804203 8 C py 201 3.579649 8 C pz 507 3.565901 19 H s Vector 93 Occ=0.000000D+00 E= 2.514930D-01 MO Center= -8.9D-01, -2.8D-01, -1.1D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.990974 7 C s 130 -7.288368 5 C s 527 6.844803 21 H s 133 6.278416 5 C pz 14 -5.600029 1 O s 43 5.193788 2 N s 171 -4.969507 7 C py 72 4.745579 3 O s 172 4.739930 7 C pz 104 4.606685 4 C pz Vector 94 Occ=0.000000D+00 E= 2.535791D-01 MO Center= 3.3D-01, 3.7D-01, -2.5D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.890516 16 N s 316 7.439183 12 N py 343 -6.866139 13 O s 229 6.454258 9 C py 258 -6.033173 10 C py 459 -5.971719 17 O s 200 -5.714529 8 C py 287 5.673275 11 C py 133 -5.079539 5 C pz 314 4.899665 12 N s Vector 95 Occ=0.000000D+00 E= 2.567402D-01 MO Center= -3.3D-01, 1.3D-01, 1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.557946 7 C s 257 8.450579 10 C px 133 8.209717 5 C pz 199 7.729533 8 C px 43 -6.572895 2 N s 103 -5.955523 4 C py 229 5.645437 9 C py 314 -5.270835 12 N s 149 5.063466 6 H s 130 -4.890347 5 C s Vector 96 Occ=0.000000D+00 E= 2.608414D-01 MO Center= 5.8D-01, -7.3D-01, -3.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.736774 12 N s 169 -8.132862 7 C s 537 -6.416022 22 H s 287 -5.665504 11 C py 430 5.379154 16 N s 200 -4.192775 8 C py 488 -4.170844 18 O s 199 3.837638 8 C px 228 -3.652306 9 C px 372 -3.566284 14 O s Vector 97 Occ=0.000000D+00 E= 2.641473D-01 MO Center= -1.4D-01, 1.2D-01, -3.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.479094 7 C s 257 -11.559498 10 C px 131 10.498961 5 C px 228 10.427053 9 C px 314 9.241018 12 N s 133 9.076718 5 C pz 286 8.335632 11 C px 102 -6.445920 4 C px 199 -5.959452 8 C px 72 5.873903 3 O s Vector 98 Occ=0.000000D+00 E= 2.733004D-01 MO Center= -4.1D-01, -1.3D-02, -4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.344564 7 C s 130 -8.939285 5 C s 103 -7.014809 4 C py 172 6.050215 7 C pz 314 -5.147242 12 N s 287 4.779430 11 C py 133 4.344445 5 C pz 104 4.278217 4 C pz 459 4.250630 17 O s 201 4.156965 8 C pz Vector 99 Occ=0.000000D+00 E= 2.791969D-01 MO Center= -6.2D-01, 3.7D-01, -9.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.005437 16 N s 200 -11.145607 8 C py 43 -9.959231 2 N s 103 -9.465539 4 C py 199 7.598473 8 C px 459 -5.642267 17 O s 169 5.391471 7 C s 132 4.685957 5 C py 14 4.388337 1 O s 130 -3.755357 5 C s Vector 100 Occ=0.000000D+00 E= 2.835026D-01 MO Center= -3.0D-01, 1.6D-01, -6.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.429758 7 C s 316 -8.159861 12 N py 132 -6.925289 5 C py 372 -5.969718 14 O s 133 5.867326 5 C pz 200 5.860546 8 C py 343 5.797984 13 O s 130 -5.540436 5 C s 131 -5.382302 5 C px 172 5.158861 7 C pz Vector 101 Occ=0.000000D+00 E= 2.863752D-01 MO Center= -7.5D-01, -3.1D-01, -2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 42.215643 7 C s 130 -23.253375 5 C s 43 22.838588 2 N s 133 21.127582 5 C pz 430 17.217520 16 N s 102 11.901810 4 C px 199 10.852671 8 C px 172 10.571468 7 C pz 256 -9.951882 10 C s 101 -9.041358 4 C s Vector 102 Occ=0.000000D+00 E= 2.926532D-01 MO Center= -2.9D-01, -7.5D-02, -4.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.435415 7 C s 314 -9.248845 12 N s 43 8.792992 2 N s 14 -6.582604 1 O s 103 6.521071 4 C py 257 5.823636 10 C px 45 -5.081677 2 N py 172 4.801790 7 C pz 372 4.793482 14 O s 133 4.359640 5 C pz Vector 103 Occ=0.000000D+00 E= 2.940323D-01 MO Center= -6.5D-01, -6.4D-01, -6.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.711283 7 C s 133 10.874610 5 C pz 314 -10.749519 12 N s 43 -9.053238 2 N s 103 -8.583077 4 C py 257 7.550161 10 C px 199 6.100098 8 C px 200 -5.983332 8 C py 132 5.744207 5 C py 459 -5.149381 17 O s Vector 104 Occ=0.000000D+00 E= 2.970227D-01 MO Center= 5.8D-01, -1.5D-01, 5.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -16.629217 12 N s 43 15.211853 2 N s 257 14.948091 10 C px 103 11.315335 4 C py 104 9.182809 4 C pz 102 8.454936 4 C px 259 8.379709 10 C pz 343 7.094496 13 O s 287 -7.042909 11 C py 258 6.810433 10 C py Vector 105 Occ=0.000000D+00 E= 3.011214D-01 MO Center= -2.0D-01, -2.4D-01, -2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.200643 10 C px 430 13.473401 16 N s 314 -11.852495 12 N s 199 10.793709 8 C px 102 8.479331 4 C px 43 7.686275 2 N s 133 7.503131 5 C pz 169 7.277381 7 C s 286 -7.106405 11 C px 488 -6.089758 18 O s Vector 106 Occ=0.000000D+00 E= 3.049589D-01 MO Center= -2.8D-01, -6.1D-01, -3.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.155499 7 C s 133 15.349997 5 C pz 130 -11.309936 5 C s 102 9.586355 4 C px 44 -8.898170 2 N px 72 -8.175066 3 O s 14 5.400107 1 O s 43 5.045601 2 N s 199 4.852532 8 C px 200 4.871823 8 C py Vector 107 Occ=0.000000D+00 E= 3.116253D-01 MO Center= 2.5D-01, 7.8D-02, 3.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.601093 12 N s 43 -12.162445 2 N s 257 -11.715864 10 C px 169 9.336451 7 C s 200 7.752577 8 C py 103 -7.602233 4 C py 430 -6.876979 16 N s 133 6.825148 5 C pz 102 -6.720619 4 C px 132 -6.139538 5 C py Vector 108 Occ=0.000000D+00 E= 3.173076D-01 MO Center= -3.5D-01, -1.1D-01, 2.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.000296 16 N s 200 -11.616974 8 C py 199 10.733660 8 C px 286 9.775244 11 C px 488 -9.272537 18 O s 258 -8.752746 10 C py 316 8.575487 12 N py 102 -7.489530 4 C px 431 -7.403973 16 N px 229 7.343156 9 C py Vector 109 Occ=0.000000D+00 E= 3.238496D-01 MO Center= -1.7D-01, -9.6D-02, -2.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.814538 7 C s 430 18.046743 16 N s 130 -13.215888 5 C s 199 10.865645 8 C px 102 10.033790 4 C px 133 10.013231 5 C pz 131 -8.761725 5 C px 200 -6.932017 8 C py 172 6.223098 7 C pz 256 -5.444265 10 C s Vector 110 Occ=0.000000D+00 E= 3.292026D-01 MO Center= -5.0D-01, -9.7D-02, -2.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.211331 5 C py 43 -8.158332 2 N s 103 -7.263424 4 C py 200 -6.840047 8 C py 14 6.367118 1 O s 459 -6.007362 17 O s 316 -5.678464 12 N py 431 5.456652 16 N px 372 -5.223278 14 O s 228 5.196272 9 C px Vector 111 Occ=0.000000D+00 E= 3.314517D-01 MO Center= -1.2D-01, -8.1D-02, -2.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.980543 7 C s 43 16.182477 2 N s 130 -10.399745 5 C s 133 7.669600 5 C pz 199 7.133625 8 C px 172 5.227390 7 C pz 316 4.957121 12 N py 256 -4.877500 10 C s 103 4.721060 4 C py 102 4.592569 4 C px Vector 112 Occ=0.000000D+00 E= 3.391946D-01 MO Center= 3.0D-01, 3.9D-01, -2.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.482008 16 N s 169 8.253341 7 C s 199 6.811628 8 C px 229 6.657315 9 C py 258 -5.957586 10 C py 130 -5.491785 5 C s 200 -5.086030 8 C py 316 4.988063 12 N py 343 -4.637580 13 O s 459 -4.487072 17 O s Vector 113 Occ=0.000000D+00 E= 3.458357D-01 MO Center= 1.5D-01, -2.6D-02, 2.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.435052 7 C s 430 8.066217 16 N s 133 6.939729 5 C pz 286 4.487454 11 C px 104 -4.306972 4 C pz 200 -4.291670 8 C py 130 -3.752627 5 C s 201 -3.732159 8 C pz 102 -3.611163 4 C px 343 -3.564678 13 O s Vector 114 Occ=0.000000D+00 E= 3.524579D-01 MO Center= 9.6D-01, -3.3D-02, 8.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.337367 7 C s 314 8.811432 12 N s 430 6.718709 16 N s 372 -5.883240 14 O s 133 5.829926 5 C pz 132 -5.776402 5 C py 130 -5.641754 5 C s 316 -5.148003 12 N py 257 -4.565596 10 C px 488 -4.371623 18 O s Vector 115 Occ=0.000000D+00 E= 3.535579D-01 MO Center= 2.3D-01, -1.8D-01, 3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.718127 7 C s 133 11.018170 5 C pz 228 7.954294 9 C px 130 -6.076042 5 C s 430 -5.853636 16 N s 229 -5.734563 9 C py 488 5.696356 18 O s 431 5.599263 16 N px 200 5.486999 8 C py 316 -5.491244 12 N py Vector 116 Occ=0.000000D+00 E= 3.565542D-01 MO Center= 2.5D-01, 5.5D-01, 3.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.673318 16 N s 169 9.609216 7 C s 314 7.612652 12 N s 257 -6.890043 10 C px 43 6.401865 2 N s 130 -6.106593 5 C s 228 6.037240 9 C px 259 -4.898513 10 C pz 229 4.835233 9 C py 133 4.680184 5 C pz Vector 117 Occ=0.000000D+00 E= 3.648455D-01 MO Center= -5.5D-01, 1.8D-01, 5.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.060052 16 N s 200 -7.967675 8 C py 43 -7.062738 2 N s 104 -5.964289 4 C pz 229 5.808612 9 C py 171 5.689185 7 C py 103 -5.649899 4 C py 258 -5.389992 10 C py 287 5.315110 11 C py 201 5.162572 8 C pz Vector 118 Occ=0.000000D+00 E= 3.692982D-01 MO Center= -4.2D-01, -1.8D-01, 3.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 13.463230 5 C py 43 11.755232 2 N s 430 -9.955089 16 N s 431 8.172507 16 N px 488 7.507335 18 O s 199 -7.456936 8 C px 257 -6.932097 10 C px 169 -6.452771 7 C s 432 6.445381 16 N py 228 5.498229 9 C px Vector 119 Occ=0.000000D+00 E= 3.730945D-01 MO Center= 1.2D-01, -4.5D-01, -9.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.883568 2 N s 169 12.709542 7 C s 102 10.947342 4 C px 130 -10.998486 5 C s 314 10.445393 12 N s 103 8.839904 4 C py 430 8.222750 16 N s 256 -7.823882 10 C s 72 -6.847734 3 O s 287 -6.817499 11 C py Vector 120 Occ=0.000000D+00 E= 3.756074D-01 MO Center= -4.1D-01, -2.1D-01, 6.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 9.031703 16 N s 132 -7.204722 5 C py 44 6.080538 2 N px 229 -5.548935 9 C py 43 5.458419 2 N s 14 -5.359965 1 O s 286 4.582594 11 C px 287 4.118659 11 C py 45 -4.074096 2 N py 257 -4.048138 10 C px Vector 121 Occ=0.000000D+00 E= 3.824239D-01 MO Center= 2.4D-01, 1.1D-01, -3.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.309867 7 C s 172 3.629487 7 C pz 516 -3.602717 20 H s 223 3.555687 9 C s 286 -3.552972 11 C px 430 -3.521478 16 N s 317 -3.338144 12 N pz 259 2.925213 10 C pz 43 -2.845284 2 N s 130 -2.739653 5 C s Vector 122 Occ=0.000000D+00 E= 3.899939D-01 MO Center= 3.7D-01, -1.9D-01, 2.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 6.257848 11 C py 169 5.214005 7 C s 430 4.832364 16 N s 132 4.520255 5 C py 258 -4.367705 10 C py 229 4.264738 9 C py 537 4.175602 22 H s 130 -3.957826 5 C s 288 -3.881542 11 C pz 104 3.783132 4 C pz Vector 123 Occ=0.000000D+00 E= 3.938732D-01 MO Center= -7.7D-01, -3.0D-01, -2.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.419624 7 C s 131 -6.349963 5 C px 132 -6.106517 5 C py 200 5.222786 8 C py 149 -5.131787 6 H s 133 4.307170 5 C pz 148 -3.557458 6 H s 43 -3.271728 2 N s 44 3.214817 2 N px 45 -2.736647 2 N py Vector 124 Occ=0.000000D+00 E= 4.005470D-01 MO Center= 1.6D-01, -1.1D-01, 3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.588853 7 C s 130 -6.921793 5 C s 287 5.462208 11 C py 133 5.086603 5 C pz 131 4.582939 5 C px 537 4.104385 22 H s 285 -3.967390 11 C s 230 -3.805523 9 C pz 201 3.621339 8 C pz 103 -3.357287 4 C py Vector 125 Occ=0.000000D+00 E= 4.063876D-01 MO Center= -2.2D-01, 7.3D-01, 2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.054767 7 C s 132 9.186602 5 C py 43 7.523904 2 N s 287 6.139437 11 C py 103 -5.643568 4 C py 133 5.444210 5 C pz 229 5.135901 9 C py 316 4.934856 12 N py 259 -4.631336 10 C pz 130 -4.377379 5 C s Vector 126 Occ=0.000000D+00 E= 4.087888D-01 MO Center= 2.2D-01, 2.4D-01, 5.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.339206 7 C s 130 -9.902374 5 C s 229 -9.299309 9 C py 133 8.995693 5 C pz 200 7.617896 8 C py 259 -5.791716 10 C pz 316 -5.151692 12 N py 44 -5.084148 2 N px 132 -4.802566 5 C py 102 4.742002 4 C px Vector 127 Occ=0.000000D+00 E= 4.104061D-01 MO Center= -3.0D-01, 3.9D-01, -1.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 6.299590 5 C px 286 4.737109 11 C px 171 -4.446103 7 C py 488 -4.188871 18 O s 102 -4.116137 4 C px 431 -4.008934 16 N px 44 3.890272 2 N px 14 -3.565193 1 O s 72 3.324026 3 O s 149 3.321573 6 H s Vector 128 Occ=0.000000D+00 E= 4.135919D-01 MO Center= -2.9D-02, -8.6D-02, -3.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.328713 7 C s 286 8.864445 11 C px 199 6.831061 8 C px 104 6.259820 4 C pz 102 -4.713619 4 C px 130 -4.710493 5 C s 537 -4.559702 22 H s 431 -4.419463 16 N px 401 -4.122741 15 O s 200 -3.758894 8 C py Vector 129 Occ=0.000000D+00 E= 4.171536D-01 MO Center= 2.0D-01, 5.1D-01, 3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 11.602770 5 C px 286 11.047910 11 C px 102 -9.416426 4 C px 199 -9.268245 8 C px 169 8.985988 7 C s 257 -8.233815 10 C px 228 7.710330 9 C px 44 6.616423 2 N px 316 6.608120 12 N py 72 6.144480 3 O s Vector 130 Occ=0.000000D+00 E= 4.209485D-01 MO Center= -5.1D-01, -8.1D-02, -7.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.291752 7 C s 130 -11.527584 5 C s 430 7.343754 16 N s 172 6.192019 7 C pz 259 -5.313606 10 C pz 101 -4.893110 4 C s 198 -4.813267 8 C s 43 4.711599 2 N s 133 4.671042 5 C pz 256 -4.619635 10 C s Vector 131 Occ=0.000000D+00 E= 4.318169D-01 MO Center= -2.3D-01, 1.0D+00, 2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 12.416897 8 C px 228 -10.649160 9 C px 133 9.447492 5 C pz 257 9.409286 10 C px 201 -9.260693 8 C pz 102 7.550091 4 C px 286 -7.130925 11 C px 431 -6.560299 16 N px 230 5.629419 9 C pz 131 -5.264283 5 C px Vector 132 Occ=0.000000D+00 E= 4.336173D-01 MO Center= -2.2D-01, 2.2D-01, -2.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.653432 7 C s 316 -7.695738 12 N py 130 -5.752988 5 C s 43 5.507326 2 N s 433 5.451066 16 N pz 102 5.296399 4 C px 258 5.269003 10 C py 229 -5.125072 9 C py 133 4.537866 5 C pz 200 4.454815 8 C py Vector 133 Occ=0.000000D+00 E= 4.354173D-01 MO Center= 7.5D-01, 1.4D-01, 3.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 9.039943 12 N py 200 -8.152558 8 C py 169 7.898325 7 C s 132 7.604192 5 C py 430 7.495736 16 N s 44 -6.730422 2 N px 258 -5.835904 10 C py 343 -5.262553 13 O s 103 -5.168931 4 C py 102 5.117527 4 C px Vector 134 Occ=0.000000D+00 E= 4.369096D-01 MO Center= -4.7D-01, -2.1D-01, -1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 13.513694 8 C py 132 -11.154993 5 C py 432 -9.627020 16 N py 103 8.657396 4 C py 104 8.409437 4 C pz 130 -5.524786 5 C s 169 5.530195 7 C s 288 -5.129688 11 C pz 45 -4.984178 2 N py 201 -4.949566 8 C pz Vector 135 Occ=0.000000D+00 E= 4.403192D-01 MO Center= 3.8D-01, -2.1D-01, -1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.367520 7 C s 102 12.086412 4 C px 199 11.473960 8 C px 130 -10.056339 5 C s 259 9.761329 10 C pz 201 9.412701 8 C pz 230 -9.238607 9 C pz 257 9.195263 10 C px 44 -8.409612 2 N px 430 7.621063 16 N s Vector 136 Occ=0.000000D+00 E= 4.426734D-01 MO Center= -4.7D-01, 8.8D-01, 1.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 8.684944 23 H s 257 8.489050 10 C px 229 8.368409 9 C py 286 -8.066385 11 C px 401 -7.004839 15 O s 199 5.922345 8 C px 228 -5.822405 9 C px 102 5.775840 4 C px 200 -5.551182 8 C py 131 -4.743779 5 C px Vector 137 Occ=0.000000D+00 E= 4.473266D-01 MO Center= 2.1D-01, -3.2D-01, 2.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.572627 10 C px 103 8.042781 4 C py 287 -8.062122 11 C py 169 -6.847650 7 C s 315 -5.928188 12 N px 228 -4.924201 9 C px 314 4.899701 12 N s 104 4.834231 4 C pz 130 4.824720 5 C s 200 -4.611271 8 C py Vector 138 Occ=0.000000D+00 E= 4.495192D-01 MO Center= 4.3D-01, -1.2D-01, 6.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.354666 7 C s 130 -10.526610 5 C s 133 8.672239 5 C pz 286 8.523165 11 C px 103 -8.324820 4 C py 132 8.127027 5 C py 287 7.911927 11 C py 316 7.638757 12 N py 43 7.143081 2 N s 314 -6.539655 12 N s Vector 139 Occ=0.000000D+00 E= 4.591571D-01 MO Center= -1.0D-01, -7.3D-01, 1.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.132859 5 C py 169 -11.686395 7 C s 229 8.740687 9 C py 45 8.572488 2 N py 287 7.995144 11 C py 103 -7.732640 4 C py 14 7.275883 1 O s 258 -6.996125 10 C py 257 6.915464 10 C px 315 -6.436251 12 N px Vector 140 Occ=0.000000D+00 E= 4.602318D-01 MO Center= 3.2D-01, -3.5D-01, 1.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 258 8.329644 10 C py 316 -7.641213 12 N py 228 5.504855 9 C px 287 -5.439542 11 C py 401 -5.273384 15 O s 169 -5.005780 7 C s 343 4.914379 13 O s 431 4.884882 16 N px 229 -4.774560 9 C py 45 4.561926 2 N py Vector 141 Occ=0.000000D+00 E= 4.644787D-01 MO Center= -5.8D-02, -1.6D-01, 1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.864758 5 C py 44 -7.398555 2 N px 286 -7.357220 11 C px 316 -7.213500 12 N py 200 -6.018497 8 C py 104 5.921054 4 C pz 102 5.844397 4 C px 430 -5.753557 16 N s 343 5.702966 13 O s 46 -5.402753 2 N pz Vector 142 Occ=0.000000D+00 E= 4.739137D-01 MO Center= 4.3D-01, 4.6D-02, 2.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 10.418519 15 O s 169 9.493054 7 C s 257 -9.486103 10 C px 546 -8.366784 23 H s 228 8.054811 9 C px 44 7.989396 2 N px 315 7.418931 12 N px 97 -6.220679 4 C s 102 -5.811039 4 C px 286 5.581954 11 C px Vector 143 Occ=0.000000D+00 E= 4.767890D-01 MO Center= 1.9D-03, -5.4D-01, -1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.775921 7 C s 43 10.225829 2 N s 130 -9.674472 5 C s 430 9.228947 16 N s 133 7.432058 5 C pz 252 -6.885647 10 C s 14 -6.426983 1 O s 45 -5.999037 2 N py 228 5.815456 9 C px 287 5.262629 11 C py Vector 144 Occ=0.000000D+00 E= 4.858055D-01 MO Center= -9.6D-02, 1.1D+00, 1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 10.352756 8 C px 200 -9.666905 8 C py 194 8.834625 8 C s 432 8.759862 16 N py 430 8.629361 16 N s 169 7.374212 7 C s 431 -7.320933 16 N px 228 -6.269309 9 C px 546 -5.542379 23 H s 133 5.298213 5 C pz Vector 145 Occ=0.000000D+00 E= 4.966356D-01 MO Center= 5.7D-01, 1.2D-01, 1.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 12.268716 11 C px 102 -10.066510 4 C px 257 -9.253551 10 C px 200 -8.423935 8 C py 229 8.015240 9 C py 258 -7.950761 10 C py 132 7.779585 5 C py 316 7.741454 12 N py 44 7.014034 2 N px 287 6.925574 11 C py Vector 146 Occ=0.000000D+00 E= 5.015153D-01 MO Center= 2.6D-01, 4.5D-02, 1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.386052 7 C s 314 14.843944 12 N s 130 -11.091465 5 C s 43 11.002235 2 N s 228 8.108479 9 C px 372 -8.035320 14 O s 133 7.716821 5 C pz 257 -7.614593 10 C px 343 -6.413870 13 O s 102 5.525132 4 C px Vector 147 Occ=0.000000D+00 E= 5.060033D-01 MO Center= 2.2D-01, -6.8D-01, -9.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 23.952865 2 N s 314 13.041154 12 N s 257 -12.170270 10 C px 132 9.239891 5 C py 287 8.749253 11 C py 229 8.624388 9 C py 72 -8.335615 3 O s 315 7.885307 12 N px 258 -7.395128 10 C py 343 -7.275280 13 O s Vector 148 Occ=0.000000D+00 E= 5.154414D-01 MO Center= 3.6D-01, 3.9D-02, 2.6D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 23.583526 12 N s 169 20.338015 7 C s 430 -14.139037 16 N s 43 -13.811460 2 N s 257 -11.043389 10 C px 133 10.904925 5 C pz 200 9.761568 8 C py 130 -9.462447 5 C s 372 -8.672206 14 O s 459 8.083604 17 O s Vector 149 Occ=0.000000D+00 E= 5.304254D-01 MO Center= -1.1D+00, 5.2D-03, -1.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.878070 7 C s 430 15.297133 16 N s 199 14.628687 8 C px 200 -13.998856 8 C py 257 10.854368 10 C px 133 10.502201 5 C pz 431 -9.518573 16 N px 287 -8.921677 11 C py 432 8.809303 16 N py 130 -8.080369 5 C s Vector 150 Occ=0.000000D+00 E= 5.335959D-01 MO Center= 5.7D-01, -7.6D-01, 2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.917260 2 N s 72 -8.126264 3 O s 316 5.465431 12 N py 131 5.250951 5 C px 314 5.263681 12 N s 169 -5.159225 7 C s 343 -5.110819 13 O s 286 4.939427 11 C px 223 4.319782 9 C s 430 -4.318317 16 N s Vector 151 Occ=0.000000D+00 E= 5.385596D-01 MO Center= -3.6D-01, 9.5D-01, 1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -15.126354 16 N s 43 13.990170 2 N s 132 8.716025 5 C py 488 8.185827 18 O s 14 -7.436747 1 O s 459 6.238816 17 O s 126 -5.533602 5 C s 169 4.408613 7 C s 372 -4.016100 14 O s 402 4.008343 15 O px Vector 152 Occ=0.000000D+00 E= 5.491352D-01 MO Center= -1.0D-01, -1.6D-01, -1.4D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 24.770595 2 N s 314 -18.225797 12 N s 430 -18.233501 16 N s 169 16.485909 7 C s 257 13.354526 10 C px 103 12.524692 4 C py 372 12.306466 14 O s 102 11.897017 4 C px 401 10.860721 15 O s 14 -10.681456 1 O s Vector 153 Occ=0.000000D+00 E= 5.645685D-01 MO Center= 7.6D-01, 2.8D-01, 4.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 21.720528 12 N s 169 -15.807401 7 C s 430 -15.337510 16 N s 257 -12.915062 10 C px 343 -12.069960 13 O s 126 11.805592 5 C s 199 -9.565274 8 C px 133 -8.494939 5 C pz 102 -7.971590 4 C px 488 7.377354 18 O s Vector 154 Occ=0.000000D+00 E= 5.712437D-01 MO Center= -6.7D-01, 4.1D-01, -7.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 21.280797 16 N s 488 -17.375276 18 O s 314 13.838581 12 N s 169 -11.506905 7 C s 43 -11.106127 2 N s 200 -10.412220 8 C py 281 -9.884916 11 C s 229 8.706459 9 C py 258 -7.789642 10 C py 257 -7.711851 10 C px Vector 155 Occ=0.000000D+00 E= 5.783390D-01 MO Center= -5.5D-01, -9.7D-01, -7.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 33.319592 2 N s 72 -17.070940 3 O s 103 15.087768 4 C py 102 11.659562 4 C px 281 -9.233867 11 C s 44 -8.624563 2 N px 287 -6.463923 11 C py 130 -6.072190 5 C s 488 5.991373 18 O s 343 -5.586638 13 O s Vector 156 Occ=0.000000D+00 E= 5.827816D-01 MO Center= -1.4D-01, 4.4D-01, -2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 26.925649 16 N s 199 14.868835 8 C px 200 -13.622229 8 C py 169 12.274223 7 C s 488 -11.272792 18 O s 257 9.711144 10 C px 130 -8.402720 5 C s 223 -8.197563 9 C s 431 -7.645681 16 N px 459 -6.369553 17 O s Vector 157 Occ=0.000000D+00 E= 5.913578D-01 MO Center= 3.7D-01, -2.0D-01, -1.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 25.845199 16 N s 372 -12.692504 14 O s 459 -12.445517 17 O s 14 -11.232491 1 O s 169 11.237174 7 C s 72 10.436274 3 O s 316 -9.969685 12 N py 200 -9.817276 8 C py 343 9.709937 13 O s 126 -8.758747 5 C s Vector 158 Occ=0.000000D+00 E= 5.993069D-01 MO Center= -6.0D-01, 1.7D-01, -6.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.979004 7 C s 459 -20.807103 17 O s 133 15.108172 5 C pz 430 12.468714 16 N s 431 12.118061 16 N px 14 -11.315166 1 O s 432 10.497762 16 N py 488 10.439038 18 O s 257 -10.334360 10 C px 343 -9.870433 13 O s Vector 159 Occ=0.000000D+00 E= 6.027923D-01 MO Center= -7.0D-01, -3.0D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.919328 18 O s 72 10.217009 3 O s 430 -8.238855 16 N s 431 6.170581 16 N px 43 -6.066126 2 N s 194 5.942926 8 C s 314 -5.868343 12 N s 223 4.819274 9 C s 459 -4.840247 17 O s 97 4.740783 4 C s Vector 160 Occ=0.000000D+00 E= 6.071584D-01 MO Center= 2.3D-01, -2.2D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.233704 7 C s 430 18.159229 16 N s 126 15.179535 5 C s 43 14.411911 2 N s 314 -13.383748 12 N s 130 -12.942906 5 C s 343 11.200489 13 O s 257 10.880024 10 C px 133 9.543577 5 C pz 199 9.377901 8 C px Vector 161 Occ=0.000000D+00 E= 6.159618D-01 MO Center= -5.3D-01, -4.0D-01, -9.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 13.020205 2 N px 132 -12.733933 5 C py 286 12.448548 11 C px 343 -11.306270 13 O s 14 -11.034275 1 O s 72 10.833089 3 O s 169 10.766300 7 C s 316 10.705551 12 N py 430 7.940865 16 N s 257 -7.401501 10 C px Vector 162 Occ=0.000000D+00 E= 6.214635D-01 MO Center= 6.8D-01, 1.5D-01, 4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 20.345203 12 N py 372 19.054780 14 O s 459 -18.991341 17 O s 343 -17.198096 13 O s 430 14.376233 16 N s 258 -11.582164 10 C py 200 -10.858556 8 C py 103 -10.413953 4 C py 132 10.369052 5 C py 14 9.961607 1 O s Vector 163 Occ=0.000000D+00 E= 6.377268D-01 MO Center= -4.4D-01, -9.8D-01, -4.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.865887 1 O s 72 -17.617220 3 O s 44 -17.422305 2 N px 45 8.278104 2 N py 132 8.058988 5 C py 430 -8.032642 16 N s 316 -7.943437 12 N py 286 -7.893488 11 C px 46 -7.405241 2 N pz 343 6.510891 13 O s Vector 164 Occ=0.000000D+00 E= 6.406989D-01 MO Center= -1.0D-01, -2.0D-01, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.138702 7 C s 72 -7.336511 3 O s 257 7.020855 10 C px 488 -6.559254 18 O s 43 6.388959 2 N s 430 6.308992 16 N s 199 5.865234 8 C px 126 -5.763973 5 C s 223 5.463901 9 C s 314 -5.490746 12 N s Vector 165 Occ=0.000000D+00 E= 6.456149D-01 MO Center= 1.9D-01, 3.4D-01, -8.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 16.873745 18 O s 459 -15.686583 17 O s 372 -14.281948 14 O s 431 12.375991 16 N px 316 -11.971717 12 N py 343 10.321524 13 O s 228 9.378715 9 C px 432 8.931694 16 N py 169 -8.448706 7 C s 433 7.441714 16 N pz Vector 166 Occ=0.000000D+00 E= 6.574567D-01 MO Center= 5.9D-02, -6.0D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.031188 7 C s 72 -11.826026 3 O s 316 -10.661961 12 N py 43 10.455899 2 N s 102 10.215488 4 C px 133 10.145673 5 C pz 44 -10.053371 2 N px 372 -8.796219 14 O s 343 8.319564 13 O s 130 -7.777512 5 C s Vector 167 Occ=0.000000D+00 E= 6.644239D-01 MO Center= -1.0D+00, -1.9D-01, -1.3D+00, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.431988 7 C s 459 9.383280 17 O s 430 -9.122665 16 N s 43 -8.771763 2 N s 165 8.216066 7 C s 252 -7.201817 10 C s 200 6.945513 8 C py 103 -6.402142 4 C py 431 -5.741061 16 N px 194 5.672041 8 C s Vector 168 Occ=0.000000D+00 E= 6.665813D-01 MO Center= -1.0D+00, -2.5D-01, -5.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.681598 2 N s 97 -13.953086 4 C s 14 -11.000465 1 O s 488 -9.849659 18 O s 431 -8.470603 16 N px 459 8.265800 17 O s 44 7.487148 2 N px 132 -7.367474 5 C py 103 6.541924 4 C py 194 6.320837 8 C s Vector 169 Occ=0.000000D+00 E= 6.751967D-01 MO Center= -7.2D-01, 2.9D-01, -1.5D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.971668 7 C s 165 10.622816 7 C s 133 8.383663 5 C pz 223 -8.355844 9 C s 194 6.960451 8 C s 130 -6.607125 5 C s 459 6.561007 17 O s 431 -6.382066 16 N px 488 -5.805136 18 O s 14 5.064213 1 O s Vector 170 Occ=0.000000D+00 E= 6.772637D-01 MO Center= -6.4D-01, -1.8D-01, -1.1D+00, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.327454 7 C s 133 8.084313 5 C pz 130 -7.726519 5 C s 430 6.986152 16 N s 199 5.408228 8 C px 165 5.136934 7 C s 72 -5.073150 3 O s 459 -5.020521 17 O s 44 -4.970008 2 N px 102 4.788480 4 C px Vector 171 Occ=0.000000D+00 E= 6.872461D-01 MO Center= 4.5D-01, 4.4D-01, -1.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -8.419856 10 C s 430 -8.302697 16 N s 194 7.982341 8 C s 314 5.399934 12 N s 131 4.203359 5 C px 315 -4.114369 12 N px 126 -4.074223 5 C s 223 3.548844 9 C s 281 -3.542318 11 C s 286 -3.446120 11 C px Vector 172 Occ=0.000000D+00 E= 6.906095D-01 MO Center= -3.4D-01, 2.2D-01, -5.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 12.697708 16 N s 316 12.047071 12 N py 286 10.690485 11 C px 44 10.546390 2 N px 72 10.449219 3 O s 343 -10.062458 13 O s 488 -9.704548 18 O s 14 -8.331749 1 O s 199 7.750804 8 C px 372 7.366040 14 O s Vector 173 Occ=0.000000D+00 E= 6.946785D-01 MO Center= -3.9D-01, 7.3D-01, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.582593 7 C s 130 -10.450098 5 C s 430 9.997547 16 N s 199 9.574083 8 C px 431 -9.221687 16 N px 488 -8.999293 18 O s 314 8.585419 12 N s 102 8.470149 4 C px 72 -8.113616 3 O s 133 7.638010 5 C pz Vector 174 Occ=0.000000D+00 E= 7.076706D-01 MO Center= -5.8D-03, 3.6D-01, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.701103 12 N s 126 6.921961 5 C s 252 -6.307425 10 C s 432 5.236110 16 N py 343 -5.031257 13 O s 194 4.959635 8 C s 229 4.524850 9 C py 43 -4.336256 2 N s 165 -4.157264 7 C s 459 -3.701924 17 O s Vector 175 Occ=0.000000D+00 E= 7.185729D-01 MO Center= -1.2D-01, 1.3D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -9.599053 12 N s 257 9.031853 10 C px 252 8.896220 10 C s 194 8.233799 8 C s 132 7.604028 5 C py 199 6.940498 8 C px 372 6.465577 14 O s 228 -6.425482 9 C px 223 -6.359891 9 C s 126 -6.105828 5 C s Vector 176 Occ=0.000000D+00 E= 7.289529D-01 MO Center= -2.7D-01, -1.4D-01, -6.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.350458 7 C s 126 -14.525664 5 C s 130 -12.451776 5 C s 165 12.273891 7 C s 133 8.988587 5 C pz 97 8.360459 4 C s 102 7.975254 4 C px 316 -6.076576 12 N py 172 5.999128 7 C pz 314 -5.700374 12 N s Vector 177 Occ=0.000000D+00 E= 7.315659D-01 MO Center= 2.1D-01, 2.1D-01, 1.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.596231 12 N s 546 7.431232 23 H s 252 -7.304596 10 C s 459 -4.665615 17 O s 372 -4.536542 14 O s 401 -4.238823 15 O s 44 -3.790976 2 N px 431 3.802945 16 N px 126 3.763854 5 C s 257 -3.753269 10 C px Vector 178 Occ=0.000000D+00 E= 7.396836D-01 MO Center= -2.9D-01, -1.2D-01, -6.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.156290 7 C s 130 -11.235499 5 C s 43 9.739002 2 N s 133 9.213866 5 C pz 430 7.167471 16 N s 165 6.870240 7 C s 172 6.287204 7 C pz 198 -6.181556 8 C s 459 -5.669762 17 O s 223 -5.590639 9 C s Vector 179 Occ=0.000000D+00 E= 7.480589D-01 MO Center= -1.6D-01, 1.7D-01, 2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.272032 5 C s 252 11.751115 10 C s 281 -9.223107 11 C s 131 -8.602798 5 C px 546 -7.658463 23 H s 314 -7.443870 12 N s 287 6.023532 11 C py 194 -5.961395 8 C s 343 5.848823 13 O s 430 5.700460 16 N s Vector 180 Occ=0.000000D+00 E= 7.590368D-01 MO Center= -2.5D-02, 8.4D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 12.914718 23 H s 401 -10.280246 15 O s 200 10.042248 8 C py 223 8.650824 9 C s 169 6.651606 7 C s 316 -6.081231 12 N py 372 -5.316551 14 O s 130 -5.217104 5 C s 194 5.159554 8 C s 132 -5.113259 5 C py Vector 181 Occ=0.000000D+00 E= 7.696561D-01 MO Center= -1.1D+00, -1.1D-01, -1.7D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 25.961171 7 C s 165 10.910230 7 C s 130 -8.919580 5 C s 131 8.067991 5 C px 286 6.550276 11 C px 516 -5.643550 20 H s 506 -5.248008 19 H s 257 -5.114968 10 C px 526 -4.701363 21 H s 172 4.591267 7 C pz Vector 182 Occ=0.000000D+00 E= 7.800432D-01 MO Center= 4.8D-02, -7.8D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.460460 7 C s 130 -13.867759 5 C s 43 12.721491 2 N s 430 9.923390 16 N s 133 9.730398 5 C pz 287 -8.391841 11 C py 546 -7.392874 23 H s 102 6.985392 4 C px 536 -6.896316 22 H s 199 6.579763 8 C px Vector 183 Occ=0.000000D+00 E= 8.006550D-01 MO Center= 5.6D-02, -3.5D-01, 3.9D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.254665 9 C s 169 9.191435 7 C s 401 -6.668902 15 O s 131 -6.540055 5 C px 281 5.163413 11 C s 252 -5.097018 10 C s 133 4.792509 5 C pz 165 4.276493 7 C s 43 4.127014 2 N s 126 3.791396 5 C s Vector 184 Occ=0.000000D+00 E= 8.075913D-01 MO Center= 2.6D-01, -2.1D-01, 7.1D-03, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.859937 7 C s 130 -15.783410 5 C s 43 12.258362 2 N s 102 10.720485 4 C px 133 10.536807 5 C pz 199 8.214721 8 C px 281 -6.713993 11 C s 72 -6.637117 3 O s 430 6.386716 16 N s 198 -6.018386 8 C s Vector 185 Occ=0.000000D+00 E= 8.109423D-01 MO Center= -1.3D-01, -4.7D-01, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.005410 4 C s 43 -14.168577 2 N s 430 12.719362 16 N s 252 -11.330451 10 C s 314 9.750080 12 N s 223 9.235014 9 C s 194 -9.021772 8 C s 401 -6.710442 15 O s 488 -6.361067 18 O s 546 6.305622 23 H s Vector 186 Occ=0.000000D+00 E= 8.272087D-01 MO Center= -2.3D-01, 7.8D-03, -2.0D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.463494 16 N s 169 12.361330 7 C s 194 -9.966201 8 C s 165 9.878036 7 C s 130 -7.830082 5 C s 199 6.640115 8 C px 102 5.545142 4 C px 223 4.853964 9 C s 133 4.512428 5 C pz 129 4.355987 5 C pz Vector 187 Occ=0.000000D+00 E= 8.375707D-01 MO Center= 4.5D-01, 2.8D-01, 6.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.286496 9 C s 310 -7.453549 12 N s 195 -6.626798 8 C px 430 -6.332614 16 N s 97 -5.967798 4 C s 194 -5.967831 8 C s 224 -5.405150 9 C px 229 5.133974 9 C py 169 -4.859462 7 C s 165 4.543128 7 C s Vector 188 Occ=0.000000D+00 E= 8.481599D-01 MO Center= 3.3D-01, -6.1D-01, 6.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 17.725912 10 C s 43 -12.071434 2 N s 130 11.533107 5 C s 169 -10.827707 7 C s 314 -9.969604 12 N s 281 -7.026493 11 C s 223 -6.725294 9 C s 97 6.576415 4 C s 198 5.681229 8 C s 546 5.654035 23 H s Vector 189 Occ=0.000000D+00 E= 8.497381D-01 MO Center= 2.9D-01, 2.6D-01, 1.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.347810 7 C s 169 8.517058 7 C s 430 7.391233 16 N s 130 -6.093061 5 C s 546 5.699138 23 H s 194 -5.665273 8 C s 199 5.605033 8 C px 314 -5.520077 12 N s 401 -5.051906 15 O s 126 -4.873226 5 C s Vector 190 Occ=0.000000D+00 E= 8.679504D-01 MO Center= 5.9D-01, -3.0D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.128830 9 C s 194 -9.785880 8 C s 39 -6.553435 2 N s 430 6.434244 16 N s 97 6.368482 4 C s 310 6.143941 12 N s 488 -4.776838 18 O s 546 4.277050 23 H s 130 -4.124389 5 C s 281 -4.071589 11 C s Vector 191 Occ=0.000000D+00 E= 8.712299D-01 MO Center= 2.1D-01, 8.0D-01, 1.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 7.309369 23 H s 223 -5.722335 9 C s 401 -5.557966 15 O s 165 5.166097 7 C s 314 5.145996 12 N s 194 -4.461790 8 C s 281 4.202391 11 C s 254 3.964150 10 C py 430 3.916477 16 N s 257 -3.721633 10 C px Vector 192 Occ=0.000000D+00 E= 8.840530D-01 MO Center= -4.5D-01, -2.8D-01, -3.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.801856 4 C s 126 -11.982146 5 C s 169 11.033462 7 C s 165 10.815939 7 C s 223 -10.291033 9 C s 194 8.556345 8 C s 133 6.909880 5 C pz 43 -5.111018 2 N s 282 4.635710 11 C px 401 4.404909 15 O s Vector 193 Occ=0.000000D+00 E= 8.859892D-01 MO Center= -6.3D-01, 2.1D-01, -4.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.758800 7 C s 426 -8.728760 16 N s 43 7.873373 2 N s 252 6.851236 10 C s 97 -6.108194 4 C s 130 -6.061184 5 C s 430 5.257453 16 N s 126 -4.708567 5 C s 223 -4.651337 9 C s 199 4.031617 8 C px Vector 194 Occ=0.000000D+00 E= 8.924262D-01 MO Center= -3.5D-02, -2.4D-01, 2.1D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 7.909518 23 H s 98 -6.906957 4 C px 281 6.757332 11 C s 128 6.359941 5 C py 195 6.337883 8 C px 401 -5.996154 15 O s 223 -5.800363 9 C s 430 5.747694 16 N s 39 -5.697650 2 N s 426 5.422867 16 N s Vector 195 Occ=0.000000D+00 E= 9.066871D-01 MO Center= -3.7D-01, 1.8D-01, -1.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.933869 11 C s 97 -9.163539 4 C s 254 5.182225 10 C py 165 -4.807402 7 C s 426 -4.370089 16 N s 45 4.002843 2 N py 225 3.906221 9 C py 132 3.714425 5 C py 224 -3.687353 9 C px 196 -3.548312 8 C py Vector 196 Occ=0.000000D+00 E= 9.118016D-01 MO Center= 3.4D-01, 3.5D-01, 2.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.101139 11 C s 257 6.234076 10 C px 224 -6.100743 9 C px 254 5.844600 10 C py 252 -5.774912 10 C s 546 4.974177 23 H s 199 4.829552 8 C px 228 -4.807201 9 C px 283 4.347825 11 C py 126 4.061892 5 C s Vector 197 Occ=0.000000D+00 E= 9.205653D-01 MO Center= 5.0D-02, -1.3D-01, -5.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 22.641265 11 C s 252 -13.954478 10 C s 97 -11.095177 4 C s 98 -8.892048 4 C px 401 7.093193 15 O s 546 -7.089582 23 H s 430 -6.291070 16 N s 43 -6.235841 2 N s 102 -5.146286 4 C px 199 -4.794111 8 C px Vector 198 Occ=0.000000D+00 E= 9.325626D-01 MO Center= -5.0D-01, 5.2D-01, -4.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.782369 7 C s 194 -10.395022 8 C s 169 -9.486870 7 C s 223 8.817200 9 C s 401 -6.334384 15 O s 546 5.512023 23 H s 459 -5.050200 17 O s 130 4.627627 5 C s 97 -4.492356 4 C s 129 4.417120 5 C pz Vector 199 Occ=0.000000D+00 E= 9.591548D-01 MO Center= 5.8D-02, -2.0D-01, 2.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.570853 16 N s 39 5.551332 2 N s 401 -5.235254 15 O s 225 5.104876 9 C py 430 4.767932 16 N s 252 4.498697 10 C s 43 4.376161 2 N s 196 -3.947176 8 C py 253 -3.483179 10 C px 194 -3.282118 8 C s Vector 200 Occ=0.000000D+00 E= 9.673644D-01 MO Center= -1.3D-01, -4.5D-01, -3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.781684 7 C s 133 9.182588 5 C pz 39 7.086245 2 N s 130 -6.121465 5 C s 310 5.029578 12 N s 281 -4.888948 11 C s 401 -4.797885 15 O s 199 4.642252 8 C px 99 4.574594 4 C py 43 4.509152 2 N s Vector 201 Occ=0.000000D+00 E= 9.846242D-01 MO Center= 1.1D+00, -4.7D-02, 3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.465961 7 C s 133 3.606559 5 C pz 259 3.432902 10 C pz 223 -3.208611 9 C s 317 -2.987618 12 N pz 316 -2.864540 12 N py 102 2.692246 4 C px 103 2.508017 4 C py 426 2.475928 16 N s 281 -2.195943 11 C s Vector 202 Occ=0.000000D+00 E= 9.909570D-01 MO Center= -1.0D+00, -4.6D-02, -6.5D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 -3.936170 8 C py 132 3.616432 5 C py 201 2.917675 8 C pz 104 -2.845297 4 C pz 401 2.746317 15 O s 252 -2.678640 10 C s 196 2.385816 8 C py 432 2.324137 16 N py 103 -2.246282 4 C py 546 -2.116567 23 H s Vector 203 Occ=0.000000D+00 E= 9.996819D-01 MO Center= -7.3D-01, -7.3D-02, -5.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.444510 10 C s 310 -4.121296 12 N s 254 4.080794 10 C py 223 -3.987708 9 C s 201 3.929863 8 C pz 104 -3.794752 4 C pz 257 3.613876 10 C px 102 3.454794 4 C px 286 -3.134494 11 C px 44 -3.088602 2 N px Vector 204 Occ=0.000000D+00 E= 1.014882D+00 MO Center= -2.9D-01, 2.5D-02, -5.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.036119 10 C s 225 5.858126 9 C py 401 -5.791755 15 O s 97 5.727512 4 C s 281 -5.157950 11 C s 430 5.106880 16 N s 310 -4.509649 12 N s 39 -4.243744 2 N s 196 -4.028218 8 C py 99 -2.944419 4 C py Vector 205 Occ=0.000000D+00 E= 1.024246D+00 MO Center= 3.9D-02, -4.1D-01, -2.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.387979 8 C s 426 -6.526304 16 N s 314 -5.994966 12 N s 43 5.926586 2 N s 126 -5.665892 5 C s 310 -5.485708 12 N s 132 4.322681 5 C py 98 -4.298006 4 C px 253 4.302816 10 C px 281 4.222307 11 C s Vector 206 Occ=0.000000D+00 E= 1.033379D+00 MO Center= 6.3D-01, 1.7D-01, 2.9D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.336955 9 C s 254 -7.802694 10 C py 252 -7.498951 10 C s 126 -6.927074 5 C s 224 4.327986 9 C px 282 -3.965267 11 C px 431 3.675976 16 N px 401 -3.599127 15 O s 314 3.580205 12 N s 281 -3.434984 11 C s Vector 207 Occ=0.000000D+00 E= 1.048226D+00 MO Center= 1.4D+00, 2.3D-01, 4.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.600711 5 C s 310 -8.614832 12 N s 314 7.657799 12 N s 254 -5.411036 10 C py 165 -4.983658 7 C s 252 4.993684 10 C s 311 4.787381 12 N px 253 4.653051 10 C px 196 4.618838 8 C py 225 -4.370873 9 C py Vector 208 Occ=0.000000D+00 E= 1.049738D+00 MO Center= -1.1D+00, -8.1D-01, -6.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.749748 2 N s 126 9.795742 5 C s 39 -6.659975 2 N s 430 -5.551284 16 N s 99 -4.715250 4 C py 223 -4.436316 9 C s 14 -4.402845 1 O s 195 4.115721 8 C px 97 4.063586 4 C s 41 -3.693731 2 N py Vector 209 Occ=0.000000D+00 E= 1.058488D+00 MO Center= -1.8D-01, 4.3D-01, 3.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.594538 5 C s 252 -11.889450 10 C s 430 10.674915 16 N s 194 -8.122273 8 C s 225 -5.695514 9 C py 97 -5.511032 4 C s 459 -5.299692 17 O s 99 -4.831296 4 C py 228 4.706622 9 C px 223 4.491768 9 C s Vector 210 Occ=0.000000D+00 E= 1.070768D+00 MO Center= 1.0D-01, -3.3D-02, -1.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.632560 5 C s 169 -7.223319 7 C s 281 -7.252174 11 C s 165 -5.674025 7 C s 130 5.156688 5 C s 224 4.983212 9 C px 43 -4.669753 2 N s 194 4.545634 8 C s 97 -4.473798 4 C s 133 -4.465747 5 C pz Vector 211 Occ=0.000000D+00 E= 1.082438D+00 MO Center= 8.1D-02, 1.4D-01, -2.4D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.427533 8 C s 426 -7.636453 16 N s 165 5.948106 7 C s 223 -4.992259 9 C s 196 4.797482 8 C py 169 4.424113 7 C s 253 -4.342484 10 C px 126 -4.305895 5 C s 431 -3.997280 16 N px 310 3.947220 12 N s Vector 212 Occ=0.000000D+00 E= 1.106495D+00 MO Center= 3.0D-01, 1.1D+00, 1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.250069 5 C s 224 11.241665 9 C px 194 10.618690 8 C s 169 -8.260758 7 C s 426 -7.847763 16 N s 252 -7.802526 10 C s 196 7.404643 8 C py 254 -6.059759 10 C py 430 -5.720923 16 N s 165 -5.509067 7 C s Vector 213 Occ=0.000000D+00 E= 1.116976D+00 MO Center= 2.0D-01, -1.1D-01, 1.8D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.922833 11 C s 97 -6.333973 4 C s 310 -6.040085 12 N s 253 5.615063 10 C px 252 -5.524619 10 C s 194 -5.343182 8 C s 43 5.278295 2 N s 223 5.050372 9 C s 430 -4.507269 16 N s 165 4.285958 7 C s Vector 214 Occ=0.000000D+00 E= 1.124386D+00 MO Center= 1.5D-01, 5.5D-02, 4.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.153190 5 C s 169 -7.850097 7 C s 194 -7.652106 8 C s 43 -6.947715 2 N s 99 -6.282823 4 C py 254 4.999348 10 C py 130 4.806176 5 C s 283 4.653050 11 C py 224 -4.213560 9 C px 282 3.765897 11 C px Vector 215 Occ=0.000000D+00 E= 1.144781D+00 MO Center= -4.3D-01, -4.5D-01, -3.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.228079 9 C s 252 -10.456965 10 C s 126 -9.154795 5 C s 97 -9.024909 4 C s 253 8.583626 10 C px 281 8.535706 11 C s 430 6.760380 16 N s 43 -5.603986 2 N s 132 -5.377696 5 C py 39 5.243782 2 N s Vector 216 Occ=0.000000D+00 E= 1.154269D+00 MO Center= 4.3D-01, -1.4D-01, 4.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -11.732639 8 C s 126 11.064436 5 C s 97 -9.965305 4 C s 281 9.053709 11 C s 223 7.119801 9 C s 253 5.677763 10 C px 43 -5.111963 2 N s 282 -4.418884 11 C px 196 4.257102 8 C py 225 -4.051064 9 C py Vector 217 Occ=0.000000D+00 E= 1.161098D+00 MO Center= -4.2D-01, -4.2D-01, -4.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.611321 5 C s 310 8.867404 12 N s 252 -8.361975 10 C s 43 5.681402 2 N s 39 -5.563228 2 N s 196 5.427175 8 C py 253 -4.892497 10 C px 131 -4.421382 5 C px 99 -3.617271 4 C py 224 3.470610 9 C px Vector 218 Occ=0.000000D+00 E= 1.172887D+00 MO Center= -3.4D-01, -8.5D-02, -3.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.426022 5 C s 169 5.050950 7 C s 426 -4.900874 16 N s 224 -4.495158 9 C px 194 -4.332108 8 C s 195 -3.722645 8 C px 310 -3.621583 12 N s 368 2.680988 14 O s 200 2.662113 8 C py 132 -2.539174 5 C py Vector 219 Occ=0.000000D+00 E= 1.175216D+00 MO Center= 1.6D+00, -2.5D-01, 4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.993406 10 C s 343 -4.811896 13 O s 430 -4.647276 16 N s 311 3.467196 12 N px 314 3.343391 12 N s 372 -3.228634 14 O s 281 -3.212313 11 C s 310 2.797343 12 N s 286 2.725432 11 C px 488 2.468013 18 O s Vector 220 Occ=0.000000D+00 E= 1.185829D+00 MO Center= -3.3D-01, 2.3D-01, -4.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.259322 9 C s 252 -11.557527 10 C s 281 11.299180 11 C s 126 10.451160 5 C s 97 -9.528755 4 C s 165 8.837555 7 C s 253 7.781797 10 C px 225 -7.322207 9 C py 196 6.924310 8 C py 169 6.704000 7 C s Vector 221 Occ=0.000000D+00 E= 1.187943D+00 MO Center= -4.6D-01, -2.9D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.504193 16 N s 39 5.660752 2 N s 126 -4.969574 5 C s 195 4.773871 8 C px 127 -4.529734 5 C px 401 -4.532958 15 O s 165 4.395625 7 C s 196 -3.862998 8 C py 14 -3.530019 1 O s 43 3.492497 2 N s Vector 222 Occ=0.000000D+00 E= 1.192886D+00 MO Center= -6.4D-01, 1.2D+00, -3.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.973661 5 C s 97 -8.330072 4 C s 426 -7.638352 16 N s 459 6.882810 17 O s 281 5.048987 11 C s 99 -4.517495 4 C py 430 -4.448162 16 N s 127 4.249401 5 C px 196 4.267183 8 C py 252 -4.145199 10 C s Vector 223 Occ=0.000000D+00 E= 1.199239D+00 MO Center= -9.3D-03, -1.6D+00, -9.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.252511 7 C s 165 4.953950 7 C s 194 -4.305224 8 C s 281 3.659768 11 C s 223 3.545356 9 C s 310 -3.503920 12 N s 430 -3.337958 16 N s 343 3.300516 13 O s 126 -3.202018 5 C s 43 3.174997 2 N s Vector 224 Occ=0.000000D+00 E= 1.206053D+00 MO Center= -1.7D-01, -1.0D-02, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.639085 11 C s 252 7.499222 10 C s 223 -6.750416 9 C s 253 -5.333137 10 C px 194 5.152328 8 C s 283 -3.823941 11 C py 39 3.358376 2 N s 43 3.323923 2 N s 225 3.267177 9 C py 103 2.828369 4 C py Vector 225 Occ=0.000000D+00 E= 1.209951D+00 MO Center= 6.4D-01, -1.3D+00, 7.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.899663 5 C s 97 -5.601955 4 C s 165 -3.730276 7 C s 43 -3.403559 2 N s 194 3.012363 8 C s 223 -2.802084 9 C s 169 -2.748975 7 C s 257 2.713741 10 C px 228 -2.518473 9 C px 286 -2.452827 11 C px Vector 226 Occ=0.000000D+00 E= 1.214184D+00 MO Center= 8.1D-02, 1.1D-01, 2.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.622558 7 C s 39 -6.316713 2 N s 426 5.815537 16 N s 165 5.451849 7 C s 99 -5.065198 4 C py 132 4.990138 5 C py 223 4.864567 9 C s 130 -4.410158 5 C s 281 4.380544 11 C s 133 4.257023 5 C pz Vector 227 Occ=0.000000D+00 E= 1.226923D+00 MO Center= -5.6D-01, -8.8D-01, -4.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.912006 2 N s 72 -8.009445 3 O s 39 6.592135 2 N s 165 -6.098435 7 C s 281 5.655729 11 C s 103 5.503503 4 C py 194 -5.250067 8 C s 287 -5.024024 11 C py 314 4.454302 12 N s 14 -4.006140 1 O s Vector 228 Occ=0.000000D+00 E= 1.228891D+00 MO Center= 3.9D-01, 1.3D+00, 3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.679526 9 C s 252 -6.022183 10 C s 194 -5.212739 8 C s 253 4.824805 10 C px 126 4.639741 5 C s 310 -4.255867 12 N s 97 -4.138728 4 C s 225 -3.916834 9 C py 201 -3.476924 8 C pz 314 -2.865713 12 N s Vector 229 Occ=0.000000D+00 E= 1.232166D+00 MO Center= 1.1D+00, 3.6D-01, 2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.178486 7 C s 372 -5.119225 14 O s 169 4.372840 7 C s 194 3.770880 8 C s 316 -3.715998 12 N py 312 -3.542182 12 N py 426 -3.294480 16 N s 126 -3.184190 5 C s 310 3.197404 12 N s 14 3.166660 1 O s Vector 230 Occ=0.000000D+00 E= 1.238874D+00 MO Center= -7.4D-02, 8.3D-01, 2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 11.991042 16 N s 314 6.721098 12 N s 169 5.796085 7 C s 488 -5.550970 18 O s 200 -5.447641 8 C py 281 4.810468 11 C s 459 -4.409127 17 O s 343 -4.359984 13 O s 133 3.998845 5 C pz 401 -3.995871 15 O s Vector 231 Occ=0.000000D+00 E= 1.241436D+00 MO Center= 6.2D-01, 4.6D-01, 3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 16.215794 10 C s 281 -10.919806 11 C s 283 -6.613534 11 C py 253 -6.344375 10 C px 39 6.101834 2 N s 225 4.935741 9 C py 99 4.751418 4 C py 546 -4.366753 23 H s 195 -4.159304 8 C px 169 3.874004 7 C s Vector 232 Occ=0.000000D+00 E= 1.249467D+00 MO Center= 5.6D-02, 2.5D-01, 8.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.178566 5 C s 281 6.651163 11 C s 97 -5.944116 4 C s 194 -5.371984 8 C s 99 -4.606719 4 C py 223 4.337536 9 C s 253 4.280148 10 C px 426 4.272221 16 N s 310 -4.019107 12 N s 132 3.473776 5 C py Vector 233 Occ=0.000000D+00 E= 1.257860D+00 MO Center= -6.6D-01, -4.8D-01, -3.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.667691 8 C s 14 7.044027 1 O s 43 -6.952281 2 N s 97 6.483095 4 C s 281 -6.472770 11 C s 126 -5.649201 5 C s 252 -5.259462 10 C s 310 5.242993 12 N s 314 4.802761 12 N s 372 -4.701724 14 O s Vector 234 Occ=0.000000D+00 E= 1.260674D+00 MO Center= 2.5D-01, 2.2D-01, -3.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.365731 9 C s 194 -11.680695 8 C s 169 -7.382626 7 C s 97 -5.635670 4 C s 126 5.617957 5 C s 253 5.287408 10 C px 372 -5.293033 14 O s 459 -5.258384 17 O s 310 -5.171605 12 N s 165 -5.031059 7 C s Vector 235 Occ=0.000000D+00 E= 1.265006D+00 MO Center= 7.3D-01, -6.9D-03, 7.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.730565 8 C s 314 7.735542 12 N s 372 -7.721381 14 O s 43 -6.946395 2 N s 223 -6.295404 9 C s 72 5.089504 3 O s 310 5.061197 12 N s 426 -4.111528 16 N s 224 3.849874 9 C px 257 -3.530710 10 C px Vector 236 Occ=0.000000D+00 E= 1.269560D+00 MO Center= -6.1D-01, 5.3D-01, 7.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -8.804110 18 O s 72 8.488214 3 O s 431 -6.301642 16 N px 44 5.981594 2 N px 223 5.743482 9 C s 169 -5.709652 7 C s 343 -5.145440 13 O s 316 5.027267 12 N py 372 5.016557 14 O s 14 -4.834718 1 O s Vector 237 Occ=0.000000D+00 E= 1.283171D+00 MO Center= -3.6D-01, -6.4D-01, -3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.882088 10 C s 430 7.251747 16 N s 169 6.678741 7 C s 223 -6.571075 9 C s 97 -6.157619 4 C s 488 -5.617319 18 O s 195 5.586021 8 C px 130 -5.398785 5 C s 199 5.179595 8 C px 426 5.171313 16 N s Vector 238 Occ=0.000000D+00 E= 1.288319D+00 MO Center= -4.6D-01, -4.7D-01, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.581008 17 O s 43 8.535161 2 N s 39 8.016635 2 N s 14 -7.680448 1 O s 488 -7.513260 18 O s 372 -7.044900 14 O s 431 -6.598921 16 N px 126 -6.544641 5 C s 169 6.305361 7 C s 343 6.289363 13 O s Vector 239 Occ=0.000000D+00 E= 1.290732D+00 MO Center= -7.4D-02, -4.7D-01, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.489872 5 C s 314 6.847637 12 N s 43 -6.337847 2 N s 372 -6.307475 14 O s 459 6.293717 17 O s 194 -5.259133 8 C s 97 -5.219009 4 C s 432 -4.782158 16 N py 252 4.667257 10 C s 131 -4.465522 5 C px Vector 240 Occ=0.000000D+00 E= 1.298954D+00 MO Center= -2.0D-01, -2.6D-01, -9.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.023855 12 N s 169 9.489084 7 C s 72 8.200904 3 O s 343 -7.594566 13 O s 97 6.768115 4 C s 281 -6.333304 11 C s 14 -5.767310 1 O s 44 5.673284 2 N px 488 5.566376 18 O s 310 5.134756 12 N s Vector 241 Occ=0.000000D+00 E= 1.302648D+00 MO Center= -5.6D-01, -6.9D-01, -6.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.101245 5 C s 165 -9.581010 7 C s 169 -8.678193 7 C s 314 -6.834792 12 N s 43 6.219514 2 N s 343 6.076221 13 O s 133 -4.366643 5 C pz 257 4.090907 10 C px 130 3.957125 5 C s 103 3.685936 4 C py Vector 242 Occ=0.000000D+00 E= 1.311806D+00 MO Center= 1.7D-01, 4.0D-01, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.567211 8 C s 281 -9.143130 11 C s 343 8.024035 13 O s 223 -7.556549 9 C s 252 6.007458 10 C s 314 -4.608840 12 N s 283 -4.391883 11 C py 316 -4.343932 12 N py 195 4.188087 8 C px 224 3.846153 9 C px Vector 243 Occ=0.000000D+00 E= 1.318325D+00 MO Center= -1.0D+00, 6.3D-01, -3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.285475 17 O s 488 -7.940064 18 O s 223 -7.368366 9 C s 126 -7.032576 5 C s 314 6.389183 12 N s 430 -6.287865 16 N s 397 5.091343 15 O s 194 4.964674 8 C s 97 4.863214 4 C s 254 4.819600 10 C py Vector 244 Occ=0.000000D+00 E= 1.333946D+00 MO Center= 1.3D-01, 2.0D-01, -5.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 21.442656 11 C s 169 12.696347 7 C s 252 -8.549913 10 C s 72 7.636758 3 O s 343 7.631826 13 O s 314 -7.167579 12 N s 430 7.027871 16 N s 133 6.753025 5 C pz 223 -6.697239 9 C s 253 6.217661 10 C px Vector 245 Occ=0.000000D+00 E= 1.338916D+00 MO Center= 3.4D-01, 4.9D-02, 9.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.792277 4 C s 254 13.414491 10 C py 43 -11.306613 2 N s 282 9.919820 11 C px 224 -9.200671 9 C px 223 -8.168346 9 C s 194 -7.820787 8 C s 14 6.342875 1 O s 225 6.181522 9 C py 98 5.857932 4 C px Vector 246 Occ=0.000000D+00 E= 1.340906D+00 MO Center= -4.0D-01, -4.7D-01, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.716692 7 C s 14 -9.162146 1 O s 43 9.084495 2 N s 133 7.140191 5 C pz 252 -6.687217 10 C s 97 6.246847 4 C s 130 -5.967892 5 C s 314 5.863925 12 N s 194 -4.974341 8 C s 223 4.994864 9 C s Vector 247 Occ=0.000000D+00 E= 1.354416D+00 MO Center= 4.5D-02, 2.6D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 13.348859 16 N s 223 -11.976918 9 C s 488 -9.788160 18 O s 126 8.848841 5 C s 252 -7.051174 10 C s 372 -6.956474 14 O s 195 6.401784 8 C px 281 6.087049 11 C s 316 -5.595475 12 N py 455 5.422021 17 O s Vector 248 Occ=0.000000D+00 E= 1.356504D+00 MO Center= -6.2D-01, -1.2D+00, -3.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.086626 2 N s 430 9.317506 16 N s 126 -7.851816 5 C s 68 7.231271 3 O s 14 -7.014479 1 O s 372 -6.712103 14 O s 459 -6.081272 17 O s 103 5.784020 4 C py 314 5.467100 12 N s 72 -4.837551 3 O s Vector 249 Occ=0.000000D+00 E= 1.368332D+00 MO Center= 5.9D-01, 1.7D-01, 3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.489306 1 O s 430 7.799714 16 N s 459 -7.396746 17 O s 98 6.863101 4 C px 252 -6.784860 10 C s 282 6.723214 11 C px 126 6.327402 5 C s 372 -6.356425 14 O s 314 6.261396 12 N s 195 -5.331229 8 C px Vector 250 Occ=0.000000D+00 E= 1.376929D+00 MO Center= -4.5D-01, 1.4D+00, 3.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.907856 16 N s 459 -12.129908 17 O s 169 10.835979 7 C s 43 8.694938 2 N s 126 -7.349823 5 C s 484 7.056806 18 O s 432 6.823801 16 N py 200 -6.679660 8 C py 199 6.553833 8 C px 130 -5.942967 5 C s Vector 251 Occ=0.000000D+00 E= 1.378594D+00 MO Center= 3.4D-01, 1.4D-02, 1.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.909358 11 C s 314 -9.116473 12 N s 43 -8.398209 2 N s 343 8.408979 13 O s 72 7.684647 3 O s 98 -7.126214 4 C px 97 -6.731360 4 C s 225 5.937995 9 C py 257 5.357535 10 C px 252 5.112811 10 C s Vector 252 Occ=0.000000D+00 E= 1.386022D+00 MO Center= -2.0D-01, -7.0D-01, -1.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.311618 4 C s 223 -10.167131 9 C s 281 -9.310392 11 C s 282 9.030199 11 C px 14 7.695462 1 O s 254 7.563844 10 C py 430 -7.360026 16 N s 252 -7.248248 10 C s 98 7.091066 4 C px 459 6.717052 17 O s Vector 253 Occ=0.000000D+00 E= 1.393925D+00 MO Center= 6.4D-01, 4.7D-01, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.660652 12 N s 343 -11.241920 13 O s 223 -7.982736 9 C s 339 6.986748 13 O s 488 -6.908471 18 O s 257 -5.668773 10 C px 430 5.496858 16 N s 316 4.706013 12 N py 254 -4.560780 10 C py 281 -4.335235 11 C s Vector 254 Occ=0.000000D+00 E= 1.404236D+00 MO Center= 3.7D-03, 6.1D-01, -2.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.371065 7 C s 314 -12.843880 12 N s 372 12.283591 14 O s 97 12.204977 4 C s 194 11.945292 8 C s 281 -10.277942 11 C s 126 -8.583794 5 C s 252 8.226242 10 C s 133 7.070705 5 C pz 257 6.968901 10 C px Vector 255 Occ=0.000000D+00 E= 1.411306D+00 MO Center= -5.2D-01, 2.8D-01, -3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.997356 17 O s 225 -7.900369 9 C py 223 7.822846 9 C s 126 7.362188 5 C s 72 7.088942 3 O s 132 -7.046313 5 C py 14 -6.725927 1 O s 44 6.595169 2 N px 252 -6.522018 10 C s 314 -5.653518 12 N s Vector 256 Occ=0.000000D+00 E= 1.422312D+00 MO Center= -5.1D-01, -4.6D-02, -3.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.468045 18 O s 43 -9.240583 2 N s 97 9.256702 4 C s 223 9.167868 9 C s 459 -8.341558 17 O s 431 7.747803 16 N px 165 -6.451226 7 C s 169 -6.457759 7 C s 372 6.110776 14 O s 316 5.861395 12 N py Vector 257 Occ=0.000000D+00 E= 1.428479D+00 MO Center= -4.4D-01, -3.8D-02, -2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -17.684794 4 C s 43 16.793136 2 N s 488 10.052158 18 O s 126 8.477645 5 C s 14 -7.741721 1 O s 397 7.768748 15 O s 430 -7.430244 16 N s 225 -6.216856 9 C py 223 5.661593 9 C s 431 5.619403 16 N px Vector 258 Occ=0.000000D+00 E= 1.433194D+00 MO Center= -3.8D-01, -1.1D-01, -3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.863928 2 N s 459 10.704818 17 O s 72 -9.601921 3 O s 488 -7.381299 18 O s 431 -5.920203 16 N px 68 5.473277 3 O s 430 -5.043324 16 N s 44 -4.960368 2 N px 281 -4.898280 11 C s 455 -4.746764 17 O s Vector 259 Occ=0.000000D+00 E= 1.436950D+00 MO Center= -3.4D-01, -7.0D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.006517 5 C s 194 -15.794249 8 C s 72 -11.590172 3 O s 14 10.460166 1 O s 314 -10.382527 12 N s 44 -9.017437 2 N px 257 6.832384 10 C px 97 -6.237279 4 C s 99 -6.100355 4 C py 165 6.071544 7 C s Vector 260 Occ=0.000000D+00 E= 1.442627D+00 MO Center= -9.3D-01, -2.5D-01, -5.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.885414 16 N s 281 -11.661596 11 C s 72 9.593525 3 O s 488 -9.460553 18 O s 44 7.811660 2 N px 169 7.200250 7 C s 254 -6.512684 10 C py 194 -5.531766 8 C s 43 -5.287322 2 N s 165 5.231631 7 C s Vector 261 Occ=0.000000D+00 E= 1.449203D+00 MO Center= 3.5D-01, -7.7D-02, 5.6D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 11.169079 10 C py 281 8.155481 11 C s 194 -6.868390 8 C s 430 5.865379 16 N s 14 5.749763 1 O s 283 4.573565 11 C py 224 -3.924616 9 C px 72 -3.666106 3 O s 397 3.469784 15 O s 44 -3.337355 2 N px Vector 262 Occ=0.000000D+00 E= 1.454188D+00 MO Center= 5.7D-01, -1.3D-01, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 14.603078 14 O s 316 13.259438 12 N py 281 12.575023 11 C s 343 -11.439780 13 O s 223 -8.289363 9 C s 430 7.847968 16 N s 194 7.153741 8 C s 488 -7.157581 18 O s 368 -6.520536 14 O s 14 6.019528 1 O s Vector 263 Occ=0.000000D+00 E= 1.463586D+00 MO Center= -3.9D-01, -7.8D-02, -7.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.338807 7 C s 97 15.521097 4 C s 126 -14.021858 5 C s 194 13.748402 8 C s 165 11.526718 7 C s 130 -10.613412 5 C s 133 10.585673 5 C pz 314 10.088682 12 N s 372 -6.992662 14 O s 225 6.540877 9 C py Vector 264 Occ=0.000000D+00 E= 1.476285D+00 MO Center= 7.5D-01, 6.1D-02, 5.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 -12.478656 12 N py 343 12.105681 13 O s 194 11.936569 8 C s 430 -10.952650 16 N s 254 -9.002800 10 C py 223 8.572716 9 C s 372 -8.001484 14 O s 72 -7.269942 3 O s 165 -7.293910 7 C s 286 -7.072747 11 C px Vector 265 Occ=0.000000D+00 E= 1.486908D+00 MO Center= 1.1D-02, -4.8D-01, -3.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.804993 4 C s 281 -11.416334 11 C s 126 -10.525908 5 C s 194 9.719507 8 C s 169 -8.671392 7 C s 165 -6.947257 7 C s 314 6.743868 12 N s 223 -6.604292 9 C s 282 6.534268 11 C px 195 5.940769 8 C px Vector 266 Occ=0.000000D+00 E= 1.493020D+00 MO Center= 2.7D-01, 2.6D-01, 3.1D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.655407 9 C s 194 -7.403350 8 C s 97 -7.329000 4 C s 165 6.359374 7 C s 252 -5.267572 10 C s 225 -4.970709 9 C py 372 -4.803724 14 O s 397 4.604994 15 O s 430 4.530294 16 N s 368 4.231525 14 O s Vector 267 Occ=0.000000D+00 E= 1.496662D+00 MO Center= -3.3D-01, 1.4D-01, -7.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.842673 5 C s 254 -6.537542 10 C py 223 6.415449 9 C s 281 -6.179875 11 C s 169 -6.123813 7 C s 97 -5.286813 4 C s 224 4.663042 9 C px 252 4.307239 10 C s 426 -4.304602 16 N s 196 4.255282 8 C py Vector 268 Occ=0.000000D+00 E= 1.506611D+00 MO Center= -1.6D-01, -7.8D-01, -3.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.561778 5 C s 98 12.029809 4 C px 282 12.074127 11 C px 254 9.655853 10 C py 223 -9.308620 9 C s 281 -7.970847 11 C s 97 7.751024 4 C s 10 6.615710 1 O s 14 -6.459416 1 O s 99 -6.237908 4 C py Vector 269 Occ=0.000000D+00 E= 1.510408D+00 MO Center= -2.0D-01, 1.6D-01, -2.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 18.906385 10 C s 97 18.629613 4 C s 126 -17.775626 5 C s 281 -11.295398 11 C s 430 9.550907 16 N s 127 -7.924958 5 C px 459 -7.397444 17 O s 223 -7.228526 9 C s 225 6.699972 9 C py 253 -6.275662 10 C px Vector 270 Occ=0.000000D+00 E= 1.516861D+00 MO Center= 9.5D-02, -9.1D-01, -1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -11.375325 7 C s 72 10.843275 3 O s 44 9.475348 2 N px 43 -9.398258 2 N s 102 -8.563465 4 C px 165 -8.460775 7 C s 126 7.879376 5 C s 343 -7.719586 13 O s 316 7.339012 12 N py 254 6.974716 10 C py Vector 271 Occ=0.000000D+00 E= 1.526215D+00 MO Center= -1.5D-01, -4.4D-02, -8.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.847167 7 C s 430 8.517867 16 N s 459 -8.322189 17 O s 14 -5.732508 1 O s 43 5.292297 2 N s 432 5.267514 16 N py 194 -5.014972 8 C s 165 4.856821 7 C s 200 -4.602131 8 C py 130 -4.542772 5 C s Vector 272 Occ=0.000000D+00 E= 1.535219D+00 MO Center= -1.2D-01, 1.4D+00, 1.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 27.428131 9 C s 252 -19.591149 10 C s 281 11.109464 11 C s 194 -9.197649 8 C s 546 9.064777 23 H s 401 -7.925451 15 O s 488 -7.711579 18 O s 253 7.469606 10 C px 195 -7.185970 8 C px 455 -5.919935 17 O s Vector 273 Occ=0.000000D+00 E= 1.543937D+00 MO Center= -5.8D-01, 2.3D-01, -8.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 21.112709 5 C s 195 9.737068 8 C px 224 7.668670 9 C px 98 6.986176 4 C px 99 -6.735470 4 C py 223 -6.432578 9 C s 14 -5.951622 1 O s 43 5.903498 2 N s 281 -5.638637 11 C s 197 5.605920 8 C pz Vector 274 Occ=0.000000D+00 E= 1.547612D+00 MO Center= -1.1D-01, -2.8D-01, 4.5D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 22.339412 10 C s 281 -17.701602 11 C s 97 16.191692 4 C s 126 -16.104230 5 C s 98 7.136021 4 C px 283 -7.137875 11 C py 169 7.098746 7 C s 196 -6.210698 8 C py 484 5.669811 18 O s 195 -5.522833 8 C px Vector 275 Occ=0.000000D+00 E= 1.585102D+00 MO Center= -4.0D-01, 4.9D-01, -2.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -16.299897 9 C s 126 15.057620 5 C s 97 -12.921288 4 C s 194 11.167620 8 C s 281 9.737345 11 C s 99 -8.183413 4 C py 430 -7.093654 16 N s 195 5.952908 8 C px 283 5.332775 11 C py 165 4.980255 7 C s Vector 276 Occ=0.000000D+00 E= 1.591236D+00 MO Center= -2.8D-01, -2.9D-01, -5.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.418132 4 C s 281 -13.748792 11 C s 194 10.982517 8 C s 223 -10.609894 9 C s 252 6.573569 10 C s 98 6.368655 4 C px 282 6.238631 11 C px 169 -4.960591 7 C s 165 -4.895492 7 C s 195 4.730025 8 C px Vector 277 Occ=0.000000D+00 E= 1.593510D+00 MO Center= 2.9D-01, -2.1D-01, 3.1D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 25.603289 11 C s 252 -18.062220 10 C s 165 -10.320415 7 C s 254 9.250349 10 C py 283 7.799972 11 C py 97 -7.204476 4 C s 169 -7.226365 7 C s 430 -6.669443 16 N s 194 5.230677 8 C s 39 -4.862659 2 N s Vector 278 Occ=0.000000D+00 E= 1.602129D+00 MO Center= -4.6D-01, 1.7D-01, -3.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 25.098977 9 C s 126 23.599916 5 C s 194 -21.733594 8 C s 252 -19.997274 10 C s 169 -13.190504 7 C s 225 -10.820755 9 C py 43 -9.244161 2 N s 196 7.641355 8 C py 130 7.021170 5 C s 397 6.746321 15 O s Vector 279 Occ=0.000000D+00 E= 1.612116D+00 MO Center= 1.3D-01, 5.2D-01, 6.7D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -16.510440 9 C s 194 16.377059 8 C s 126 -12.370348 5 C s 252 9.245265 10 C s 165 -7.645198 7 C s 169 -7.113589 7 C s 224 6.304116 9 C px 195 6.124600 8 C px 397 -5.855031 15 O s 225 5.716589 9 C py Vector 280 Occ=0.000000D+00 E= 1.621048D+00 MO Center= -6.1D-01, 5.8D-01, -5.9D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.913220 11 C s 169 -11.619917 7 C s 126 10.103518 5 C s 252 -8.945537 10 C s 194 -8.764846 8 C s 97 -8.646067 4 C s 130 7.421429 5 C s 133 -5.015051 5 C pz 99 -4.268569 4 C py 165 -4.275796 7 C s Vector 281 Occ=0.000000D+00 E= 1.625340D+00 MO Center= -7.5D-01, -6.9D-01, -5.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.160863 5 C s 99 -7.717247 4 C py 223 -7.642498 9 C s 252 -6.317871 10 C s 283 6.308895 11 C py 254 6.104830 10 C py 165 5.730926 7 C s 39 -5.251007 2 N s 281 5.221155 11 C s 129 5.119208 5 C pz Vector 282 Occ=0.000000D+00 E= 1.637093D+00 MO Center= -5.1D-01, -3.4D-01, -3.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.740749 5 C s 430 -6.329149 16 N s 196 6.053751 8 C py 169 -5.382353 7 C s 426 -5.050656 16 N s 225 -4.633802 9 C py 127 4.604607 5 C px 130 4.539673 5 C s 165 -4.084081 7 C s 281 -3.900601 11 C s Vector 283 Occ=0.000000D+00 E= 1.643326D+00 MO Center= -1.8D-01, -4.8D-01, -4.4D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.056314 5 C s 194 -13.257074 8 C s 223 11.177178 9 C s 252 -8.649133 10 C s 196 7.490308 8 C py 225 -5.950965 9 C py 426 -4.797498 16 N s 397 4.344509 15 O s 169 4.287867 7 C s 99 -4.166150 4 C py Vector 284 Occ=0.000000D+00 E= 1.660050D+00 MO Center= -7.4D-01, -1.2D-01, -5.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.980666 5 C s 281 10.720336 11 C s 252 -10.070968 10 C s 169 8.772084 7 C s 194 -6.292921 8 C s 196 5.816279 8 C py 165 5.350881 7 C s 130 -4.998335 5 C s 314 4.252224 12 N s 128 4.097659 5 C py Vector 285 Occ=0.000000D+00 E= 1.668275D+00 MO Center= 1.6D+00, 3.6D-02, 4.7D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.991620 5 C s 128 4.836625 5 C py 223 -4.193530 9 C s 97 3.634750 4 C s 484 -3.290184 18 O s 195 3.256127 8 C px 196 3.241037 8 C py 43 -3.132598 2 N s 455 2.898478 17 O s 224 2.587069 9 C px Vector 286 Occ=0.000000D+00 E= 1.678314D+00 MO Center= 1.4D-01, 1.5D-01, -2.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.136769 4 C s 126 -7.267748 5 C s 43 -5.948722 2 N s 224 -5.821268 9 C px 129 -5.225131 5 C pz 195 -5.146187 8 C px 98 -5.005607 4 C px 128 3.345623 5 C py 430 -3.137807 16 N s 93 -3.026255 4 C s Vector 287 Occ=0.000000D+00 E= 1.684902D+00 MO Center= -2.9D-01, -7.4D-02, -3.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.165759 11 C s 223 -6.298089 9 C s 254 5.832786 10 C py 426 5.405831 16 N s 126 -4.947958 5 C s 39 -4.646662 2 N s 430 4.519643 16 N s 165 -4.430383 7 C s 252 4.382705 10 C s 196 -4.353149 8 C py Vector 288 Occ=0.000000D+00 E= 1.693591D+00 MO Center= -1.8D-01, 2.3D-01, -4.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.384405 5 C s 281 -7.427680 11 C s 165 -5.355132 7 C s 169 -4.838985 7 C s 122 -4.753335 5 C s 426 -4.750898 16 N s 310 4.211450 12 N s 430 3.973380 16 N s 196 3.900380 8 C py 145 -3.784601 5 C dzz Vector 289 Occ=0.000000D+00 E= 1.715989D+00 MO Center= -9.4D-01, -1.1D-01, -5.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.598022 8 C s 281 -9.009121 11 C s 97 7.757620 4 C s 426 -6.974399 16 N s 126 6.317790 5 C s 225 -4.808377 9 C py 98 4.512857 4 C px 252 4.157777 10 C s 196 3.895791 8 C py 43 -3.731362 2 N s Vector 290 Occ=0.000000D+00 E= 1.722735D+00 MO Center= -3.1D-01, -6.8D-01, -3.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.267382 9 C s 281 9.846383 11 C s 126 -8.179935 5 C s 252 -8.206992 10 C s 225 -7.580292 9 C py 426 -6.995317 16 N s 194 -5.434956 8 C s 196 4.887590 8 C py 169 4.803316 7 C s 195 -4.468298 8 C px Vector 291 Occ=0.000000D+00 E= 1.728359D+00 MO Center= -2.1D-01, -1.0D+00, -1.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.593468 5 C s 194 -14.008576 8 C s 223 10.755675 9 C s 97 -9.058713 4 C s 39 8.035008 2 N s 281 7.322236 11 C s 310 -5.743035 12 N s 252 -5.713818 10 C s 253 4.903801 10 C px 224 -4.793452 9 C px Vector 292 Occ=0.000000D+00 E= 1.746237D+00 MO Center= 3.6D-01, -6.4D-01, -1.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.914923 9 C s 194 -9.187730 8 C s 310 -8.534203 12 N s 253 6.998315 10 C px 224 -6.526512 9 C px 126 -6.431657 5 C s 195 -5.572020 8 C px 43 -4.658372 2 N s 225 -4.553719 9 C py 397 4.136448 15 O s Vector 293 Occ=0.000000D+00 E= 1.762304D+00 MO Center= -9.9D-01, -6.0D-02, -6.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 13.836062 10 C s 223 -9.973645 9 C s 225 7.920205 9 C py 194 7.696084 8 C s 98 -7.028615 4 C px 283 -6.844722 11 C py 397 -6.202019 15 O s 253 -6.030035 10 C px 99 5.333361 4 C py 196 -5.131053 8 C py Vector 294 Occ=0.000000D+00 E= 1.776661D+00 MO Center= -7.7D-01, -6.5D-02, -7.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 -7.368205 10 C py 225 -7.262608 9 C py 196 6.856145 8 C py 126 5.695211 5 C s 224 5.348072 9 C px 282 -5.239481 11 C px 223 4.925170 9 C s 98 -4.374610 4 C px 194 -4.253782 8 C s 197 4.019448 8 C pz Vector 295 Occ=0.000000D+00 E= 1.792637D+00 MO Center= 1.4D-01, 9.5D-01, 1.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.145309 4 C s 196 8.012130 8 C py 169 -7.675351 7 C s 281 -7.638880 11 C s 427 -6.491862 16 N px 430 -5.271424 16 N s 484 -4.793730 18 O s 225 -4.375262 9 C py 165 -4.201976 7 C s 130 4.175770 5 C s Vector 296 Occ=0.000000D+00 E= 1.805364D+00 MO Center= -4.9D-01, 1.2D-01, -3.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 22.160023 5 C s 122 -7.141430 5 C s 140 -5.111822 5 C dxx 127 4.896251 5 C px 281 -4.724493 11 C s 224 4.489064 9 C px 39 -4.281716 2 N s 145 -4.003382 5 C dzz 196 3.966691 8 C py 165 -3.735755 7 C s Vector 297 Occ=0.000000D+00 E= 1.820877D+00 MO Center= 2.4D-01, -2.3D-01, -7.4D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.659792 11 C s 310 -7.261201 12 N s 224 -5.775745 9 C px 253 5.661336 10 C px 195 -5.521901 8 C px 196 -4.809108 8 C py 39 -4.653735 2 N s 126 4.666389 5 C s 223 4.499290 9 C s 99 -4.334498 4 C py Vector 298 Occ=0.000000D+00 E= 1.826094D+00 MO Center= 8.8D-01, -1.9D-01, 2.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.125063 10 C s 126 -3.329412 5 C s 165 -3.237681 7 C s 97 3.203868 4 C s 131 -3.211095 5 C px 98 -2.657806 4 C px 254 -2.300024 10 C py 282 -2.249413 11 C px 281 -2.231484 11 C s 546 2.104905 23 H s Vector 299 Occ=0.000000D+00 E= 1.846460D+00 MO Center= -3.2D-01, 2.9D-01, -1.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.520713 9 C s 426 -7.946363 16 N s 195 -6.085557 8 C px 97 -5.893407 4 C s 225 -4.826532 9 C py 310 -4.403074 12 N s 196 4.348188 8 C py 428 3.776946 16 N py 126 3.550972 5 C s 397 3.465286 15 O s Vector 300 Occ=0.000000D+00 E= 1.857312D+00 MO Center= -1.1D+00, -5.0D-02, -1.1D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 15.092641 7 C s 126 -12.673603 5 C s 161 -7.465405 7 C s 223 5.956858 9 C s 182 -5.494587 7 C dyy 179 -4.843999 7 C dxx 122 4.729441 5 C s 102 4.178910 4 C px 168 4.108868 7 C pz 143 3.922574 5 C dyy Vector 301 Occ=0.000000D+00 E= 1.868472D+00 MO Center= -6.6D-01, 9.8D-02, -2.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.480073 10 C s 126 5.796597 5 C s 223 -5.582481 9 C s 225 5.017634 9 C py 97 3.754631 4 C s 281 -3.363657 11 C s 122 -3.261419 5 C s 196 -3.056061 8 C py 397 -2.924751 15 O s 140 -2.758018 5 C dxx Vector 302 Occ=0.000000D+00 E= 1.894912D+00 MO Center= 3.7D-01, -3.4D-01, 2.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.748631 9 C s 126 6.703358 5 C s 281 5.517486 11 C s 253 5.253705 10 C px 426 -4.530803 16 N s 196 4.378745 8 C py 310 -4.376134 12 N s 195 -4.194659 8 C px 311 4.021981 12 N px 428 3.833599 16 N py Vector 303 Occ=0.000000D+00 E= 1.919435D+00 MO Center= -1.1D+00, -3.8D-01, -7.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.622876 5 C s 223 9.289519 9 C s 194 -8.489521 8 C s 281 7.912569 11 C s 252 -7.164410 10 C s 253 5.693940 10 C px 165 -5.588969 7 C s 97 -5.356035 4 C s 225 -4.256132 9 C py 161 3.870204 7 C s Vector 304 Occ=0.000000D+00 E= 1.951367D+00 MO Center= -2.6D-02, -1.3D+00, -1.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 12.169693 10 C px 310 -10.704186 12 N s 194 -10.636007 8 C s 223 10.098581 9 C s 126 9.175142 5 C s 97 -7.927546 4 C s 39 7.684145 2 N s 99 7.507714 4 C py 225 -7.094934 9 C py 311 5.931954 12 N px Vector 305 Occ=0.000000D+00 E= 1.967914D+00 MO Center= 4.5D-01, -1.5D-01, 1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.673333 5 C s 165 -4.572606 7 C s 310 -4.408880 12 N s 122 -4.160780 5 C s 43 4.093047 2 N s 140 -3.953487 5 C dxx 97 -3.917686 4 C s 430 3.816391 16 N s 39 -3.755801 2 N s 130 -3.365268 5 C s Vector 306 Occ=0.000000D+00 E= 1.982250D+00 MO Center= -1.8D-01, 5.3D-01, 4.1D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 10.884545 16 N s 196 -9.874858 8 C py 252 6.930172 10 C s 223 -6.292137 9 C s 195 6.227686 8 C px 428 -5.968377 16 N py 427 4.506668 16 N px 39 -4.327237 2 N s 225 4.236965 9 C py 281 -3.771642 11 C s Vector 307 Occ=0.000000D+00 E= 2.001601D+00 MO Center= 1.5D+00, -5.4D-01, 5.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.513723 9 C s 426 -5.997844 16 N s 254 -5.730184 10 C py 39 -5.471293 2 N s 312 5.359109 12 N py 310 -4.670786 12 N s 195 -4.643631 8 C px 368 3.877402 14 O s 41 -3.265314 2 N py 98 -3.048897 4 C px Vector 308 Occ=0.000000D+00 E= 2.023460D+00 MO Center= 1.7D-01, 1.1D-02, 7.2D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -10.937146 16 N s 281 10.303214 11 C s 310 -9.212394 12 N s 253 6.417952 10 C px 126 -5.442358 5 C s 98 -4.317841 4 C px 196 4.313521 8 C py 430 3.889623 16 N s 225 -3.820576 9 C py 128 3.763034 5 C py Vector 309 Occ=0.000000D+00 E= 2.031428D+00 MO Center= 4.9D-01, -9.5D-01, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.583042 2 N s 281 -9.050520 11 C s 426 -8.633411 16 N s 223 8.475181 9 C s 254 -7.393744 10 C py 126 5.855709 5 C s 310 5.726968 12 N s 43 -5.376190 2 N s 225 -5.380325 9 C py 196 5.127662 8 C py Vector 310 Occ=0.000000D+00 E= 2.048912D+00 MO Center= -9.6D-01, -7.9D-01, -2.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.563064 2 N s 426 -8.520653 16 N s 281 8.247186 11 C s 98 -6.115691 4 C px 196 5.178744 8 C py 97 -5.149301 4 C s 99 5.155398 4 C py 282 -4.898842 11 C px 43 -4.740994 2 N s 40 4.189909 2 N px Vector 311 Occ=0.000000D+00 E= 2.057076D+00 MO Center= 1.8D-01, -4.0D-01, 1.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 15.194893 12 N s 39 -12.717763 2 N s 426 -10.419894 16 N s 253 -6.108773 10 C px 97 5.902717 4 C s 43 5.228071 2 N s 195 -4.564713 8 C px 428 4.176898 16 N py 311 -4.063196 12 N px 98 -4.027494 4 C px Vector 312 Occ=0.000000D+00 E= 2.064956D+00 MO Center= -1.9D-01, 6.9D-02, 2.9D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.319220 9 C s 39 11.925456 2 N s 195 -10.520611 8 C px 43 -6.289580 2 N s 99 6.055305 4 C py 254 -5.560740 10 C py 310 -5.037880 12 N s 194 -4.759021 8 C s 224 -4.760846 9 C px 428 4.110764 16 N py Vector 313 Occ=0.000000D+00 E= 2.082657D+00 MO Center= -1.3D+00, 7.8D-01, -3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 14.012292 16 N s 194 -9.414227 8 C s 281 9.078907 11 C s 128 8.518268 5 C py 98 -8.352963 4 C px 430 -5.945036 16 N s 282 -5.179286 11 C px 310 -4.530025 12 N s 253 4.109423 10 C px 100 -4.073902 4 C pz Vector 314 Occ=0.000000D+00 E= 2.091525D+00 MO Center= 2.1D-01, 1.8D-01, 1.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.204693 11 C s 254 7.675085 10 C py 310 7.478216 12 N s 98 -6.715404 4 C px 39 -5.457889 2 N s 283 5.144016 11 C py 97 -4.758265 4 C s 196 -4.703275 8 C py 99 -4.254485 4 C py 223 -4.145779 9 C s Vector 315 Occ=0.000000D+00 E= 2.109573D+00 MO Center= 2.2D-02, 9.7D-01, 2.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.266007 11 C s 98 -5.782514 4 C px 169 -5.053781 7 C s 195 -4.903791 8 C px 254 4.613721 10 C py 224 -4.465094 9 C px 196 -3.828500 8 C py 126 -3.716116 5 C s 97 -3.594486 4 C s 253 3.519881 10 C px Vector 316 Occ=0.000000D+00 E= 2.118332D+00 MO Center= -4.2D-01, 1.1D+00, 6.2D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 7.460249 5 C py 401 5.519115 15 O s 546 -5.372606 23 H s 97 5.203037 4 C s 254 -4.876274 10 C py 225 -4.555771 9 C py 196 4.451001 8 C py 194 -4.156959 8 C s 99 3.327971 4 C py 281 -3.265885 11 C s Vector 317 Occ=0.000000D+00 E= 2.144064D+00 MO Center= 3.7D-01, 8.3D-01, 3.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.353106 12 N s 196 4.348441 8 C py 252 -3.966319 10 C s 225 -3.909571 9 C py 129 3.865828 5 C pz 314 -3.543912 12 N s 39 3.247419 2 N s 130 2.960553 5 C s 430 -2.874211 16 N s 97 -2.807995 4 C s Vector 318 Occ=0.000000D+00 E= 2.151258D+00 MO Center= -4.8D-01, 5.1D-01, -1.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.752671 5 C s 310 10.135827 12 N s 196 8.406022 8 C py 169 7.498669 7 C s 99 -6.559627 4 C py 281 -6.040474 11 C s 223 -5.397597 9 C s 127 5.157961 5 C px 253 -5.026166 10 C px 426 -4.885995 16 N s Vector 319 Occ=0.000000D+00 E= 2.181199D+00 MO Center= 9.9D-01, -1.3D+00, 3.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.359470 10 C s 169 -3.300530 7 C s 98 3.248457 4 C px 298 2.689211 11 C dyy 126 2.533889 5 C s 194 -2.324302 8 C s 112 2.237231 4 C dxy 295 -2.241060 11 C dxx 269 2.156828 10 C dyy 281 -2.122068 11 C s Vector 320 Occ=0.000000D+00 E= 2.215885D+00 MO Center= 7.5D-01, 1.0D+00, 4.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.168498 11 C s 98 -3.647306 4 C px 282 -3.171902 11 C px 310 -3.004901 12 N s 97 -2.960223 4 C s 223 2.729576 9 C s 253 2.648509 10 C px 39 -2.287299 2 N s 254 -2.232906 10 C py 252 -1.808506 10 C s Vector 321 Occ=0.000000D+00 E= 2.221183D+00 MO Center= -7.0D-01, -2.1D+00, -2.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.955782 9 C s 281 -4.361148 11 C s 195 -4.118045 8 C px 426 -3.647489 16 N s 194 -3.558120 8 C s 254 -3.013218 10 C py 196 2.932652 8 C py 112 -2.523214 4 C dxy 225 -2.331263 9 C py 39 2.304275 2 N s Vector 322 Occ=0.000000D+00 E= 2.272972D+00 MO Center= 3.3D-01, -4.9D-01, 1.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.057916 11 C s 97 -5.327494 4 C s 535 5.065947 22 H s 296 4.995207 11 C dxy 39 -4.362870 2 N s 283 3.486089 11 C py 252 -3.448555 10 C s 298 -3.334404 11 C dyy 254 3.205373 10 C py 112 3.041771 4 C dxy Vector 323 Occ=0.000000D+00 E= 2.316615D+00 MO Center= -5.0D-01, 1.2D+00, 1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 16.115438 16 N s 126 -7.246533 5 C s 196 -6.754374 8 C py 401 -5.273097 15 O s 225 4.809203 9 C py 535 4.228536 22 H s 422 -3.909655 16 N s 546 3.719415 23 H s 266 3.540120 10 C dxx 296 3.510217 11 C dxy Vector 324 Occ=0.000000D+00 E= 2.331264D+00 MO Center= 7.9D-02, 2.0D-01, 2.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.134001 2 N s 310 3.230493 12 N s 238 -3.152367 9 C dxy 43 -2.634955 2 N s 169 -2.238527 7 C s 266 2.205178 10 C dxx 225 2.037194 9 C py 209 -1.984347 8 C dxy 240 -1.869008 9 C dyy 130 1.856803 5 C s Vector 325 Occ=0.000000D+00 E= 2.349316D+00 MO Center= 2.5D-01, 1.6D-01, 2.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 5.627026 16 N s 39 -4.389863 2 N s 535 -4.305457 22 H s 225 3.818489 9 C py 196 -3.667173 8 C py 298 3.190147 11 C dyy 401 -3.058007 15 O s 296 -2.987059 11 C dxy 43 -2.951997 2 N s 252 2.835569 10 C s Vector 326 Occ=0.000000D+00 E= 2.362521D+00 MO Center= 3.6D-01, 1.2D+00, 4.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.704491 2 N s 310 -2.025236 12 N s 169 1.826402 7 C s 238 -1.713431 9 C dxy 209 -1.483369 8 C dxy 97 1.452895 4 C s 328 -1.443102 12 N dyz 430 1.319203 16 N s 130 -1.170023 5 C s 194 1.040627 8 C s Vector 327 Occ=0.000000D+00 E= 2.378460D+00 MO Center= -5.3D-01, -1.6D+00, -1.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.070121 7 C s 535 3.106433 22 H s 426 2.641160 16 N s 133 2.626297 5 C pz 43 2.585516 2 N s 130 -2.527321 5 C s 296 2.501600 11 C dxy 298 -2.320465 11 C dyy 266 2.031603 10 C dxx 112 1.929491 4 C dxy Vector 328 Occ=0.000000D+00 E= 2.422719D+00 MO Center= 1.1D+00, -8.6D-02, 4.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.707161 12 N s 281 -3.695056 11 C s 327 -3.255083 12 N dyy 324 -3.193247 12 N dxx 306 -2.821485 12 N s 314 2.686259 12 N s 253 -2.651389 10 C px 426 -2.469318 16 N s 43 -2.360934 2 N s 266 2.198434 10 C dxx Vector 329 Occ=0.000000D+00 E= 2.438177D+00 MO Center= 4.9D-01, -3.2D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.892084 2 N s 223 4.080758 9 C s 126 -2.671022 5 C s 310 -2.639591 12 N s 194 -2.622157 8 C s 99 2.370517 4 C py 53 -2.160661 2 N dxx 195 -1.876321 8 C px 430 1.775627 16 N s 254 -1.756220 10 C py Vector 330 Occ=0.000000D+00 E= 2.477075D+00 MO Center= -3.9D-01, 1.4D+00, 2.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 4.056952 17 O s 126 3.515212 5 C s 209 -3.119127 8 C dxy 223 3.057569 9 C s 238 -2.926778 9 C dxy 43 -2.531666 2 N s 440 -2.543106 16 N dxx 211 2.519146 8 C dyy 310 -2.500895 12 N s 399 -2.431540 15 O py Vector 331 Occ=0.000000D+00 E= 2.512547D+00 MO Center= 7.8D-01, 1.3D+00, 6.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 14.142778 15 O s 426 -7.314769 16 N s 225 -7.213532 9 C py 310 -5.354085 12 N s 196 5.271622 8 C py 252 -4.923400 10 C s 398 -4.945719 15 O px 240 -4.066270 9 C dyy 545 -3.820663 23 H s 430 3.435299 16 N s Vector 332 Occ=0.000000D+00 E= 2.561464D+00 MO Center= -6.4D-01, 1.2D+00, 5.0D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.171949 5 C s 455 -4.919563 17 O s 296 4.120841 11 C dxy 99 -3.886135 4 C py 194 -3.841013 8 C s 283 3.188577 11 C py 112 3.162997 4 C dxy 39 -3.122322 2 N s 238 -3.133936 9 C dxy 484 -3.119912 18 O s Vector 333 Occ=0.000000D+00 E= 2.598237D+00 MO Center= 5.3D-01, 1.7D-01, 3.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.817805 15 O s 225 -3.657416 9 C py 219 -2.896243 9 C s 252 -2.910549 10 C s 310 -2.909225 12 N s 368 2.898441 14 O s 545 -2.786286 23 H s 267 -2.559801 10 C dxy 398 -2.469775 15 O px 430 2.482085 16 N s Vector 334 Occ=0.000000D+00 E= 2.617231D+00 MO Center= 4.4D-01, 1.3D+00, 4.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 6.557779 9 C py 194 5.262859 8 C s 397 -5.193687 15 O s 223 -4.950107 9 C s 401 -4.659535 15 O s 195 4.137609 8 C px 455 4.082099 17 O s 430 4.040842 16 N s 399 3.915393 15 O py 252 3.717883 10 C s Vector 335 Occ=0.000000D+00 E= 2.634633D+00 MO Center= 6.5D-01, 5.0D-01, 4.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.669967 16 N s 455 6.383380 17 O s 339 -4.978834 13 O s 310 4.710335 12 N s 426 -3.828157 16 N s 428 -3.589244 16 N py 10 -3.425612 1 O s 195 3.195210 8 C px 39 3.176520 2 N s 43 -3.176589 2 N s Vector 336 Occ=0.000000D+00 E= 2.643510D+00 MO Center= -9.1D-01, -9.6D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.398023 2 N s 43 -5.943784 2 N s 68 -5.962515 3 O s 169 -5.388324 7 C s 10 -4.885047 1 O s 97 -3.563933 4 C s 69 -2.930143 3 O px 130 2.784443 5 C s 282 -2.430594 11 C px 126 2.346989 5 C s Vector 337 Occ=0.000000D+00 E= 2.657455D+00 MO Center= 7.2D-01, 5.0D-01, 5.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 5.499233 14 O s 455 4.033766 17 O s 310 -3.895778 12 N s 484 -3.817218 18 O s 314 3.546382 12 N s 428 -3.523835 16 N py 195 3.211538 8 C px 10 -3.106669 1 O s 427 -3.118016 16 N px 370 2.838972 14 O py Vector 338 Occ=0.000000D+00 E= 2.664888D+00 MO Center= 7.0D-01, 1.7D-01, 2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.551944 13 O s 312 -5.498634 12 N py 68 -4.842821 3 O s 484 4.063415 18 O s 368 -3.960989 14 O s 128 -3.638205 5 C py 426 -3.233418 16 N s 40 -3.072636 2 N px 39 3.029107 2 N s 132 -2.863563 5 C py Vector 339 Occ=0.000000D+00 E= 2.691931D+00 MO Center= -3.7D-01, 7.8D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.711446 9 C s 484 7.527956 18 O s 195 -7.052352 8 C px 426 -5.702811 16 N s 368 5.431826 14 O s 427 5.323685 16 N px 254 -5.134057 10 C py 169 5.057874 7 C s 312 5.069316 12 N py 455 -4.487129 17 O s Vector 340 Occ=0.000000D+00 E= 2.697669D+00 MO Center= -1.2D-01, -2.2D+00, -8.4D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.030732 1 O s 281 -8.001749 11 C s 68 -7.185450 3 O s 40 -7.000509 2 N px 98 6.437442 4 C px 312 4.937877 12 N py 41 4.426358 2 N py 339 -4.317107 13 O s 126 4.280845 5 C s 368 4.125791 14 O s Vector 341 Occ=0.000000D+00 E= 2.720844D+00 MO Center= -6.3D-01, 6.1D-01, -1.6D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.850238 8 C s 430 -7.319116 16 N s 126 -5.051474 5 C s 484 -4.539476 18 O s 97 4.135825 4 C s 296 3.989851 11 C dxy 459 3.886465 17 O s 546 -3.562078 23 H s 281 -3.409597 11 C s 314 3.358495 12 N s Vector 342 Occ=0.000000D+00 E= 2.790249D+00 MO Center= -7.7D-02, 1.1D+00, 6.7D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -5.146387 9 C s 238 -5.132790 9 C dxy 281 -5.067317 11 C s 97 4.811394 4 C s 314 4.245806 12 N s 209 -4.053302 8 C dxy 257 -3.824645 10 C px 252 3.149006 10 C s 195 3.131778 8 C px 372 -3.039959 14 O s Vector 343 Occ=0.000000D+00 E= 2.806097D+00 MO Center= -5.7D-01, -2.0D+00, -1.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.903184 2 N s 281 -5.281790 11 C s 39 4.216478 2 N s 430 -3.800575 16 N s 72 -3.504282 3 O s 14 -3.046373 1 O s 98 2.835553 4 C px 128 -2.714429 5 C py 283 -2.698734 11 C py 112 2.442043 4 C dxy Vector 344 Occ=0.000000D+00 E= 2.837847D+00 MO Center= 1.8D+00, 1.3D-01, 6.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.987613 12 N s 310 5.465095 12 N s 430 -4.212581 16 N s 223 -3.932977 9 C s 426 -3.896611 16 N s 97 3.864461 4 C s 253 -3.510177 10 C px 282 3.407518 11 C px 372 -3.367436 14 O s 43 -3.018850 2 N s Vector 345 Occ=0.000000D+00 E= 2.858580D+00 MO Center= 6.9D-01, 5.0D-02, 2.8D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.917989 9 C s 97 -4.839940 4 C s 267 -4.227521 10 C dxy 169 -4.014572 7 C s 314 -3.562228 12 N s 310 -3.536120 12 N s 194 -3.447308 8 C s 219 -3.329767 9 C s 39 3.210718 2 N s 430 -3.154952 16 N s Vector 346 Occ=0.000000D+00 E= 2.902954D+00 MO Center= -3.4D-01, -1.3D-01, -2.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.196391 7 C s 43 5.761623 2 N s 130 -4.994093 5 C s 397 4.927004 15 O s 133 4.171471 5 C pz 102 4.143623 4 C px 39 4.076896 2 N s 281 -3.988504 11 C s 72 -3.831634 3 O s 225 -3.753285 9 C py Vector 347 Occ=0.000000D+00 E= 2.932096D+00 MO Center= -7.5D-01, 9.2D-01, -4.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.236219 5 C s 169 5.328610 7 C s 426 5.096830 16 N s 397 -4.504613 15 O s 430 3.741897 16 N s 133 3.340259 5 C pz 130 -3.048945 5 C s 223 -2.691325 9 C s 545 2.612869 23 H s 488 -2.596307 18 O s Vector 348 Occ=0.000000D+00 E= 2.951464D+00 MO Center= 1.1D-02, 1.2D-02, -2.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.249274 5 C s 224 4.432700 9 C px 169 -4.389404 7 C s 430 -4.056704 16 N s 281 -3.588924 11 C s 397 3.541778 15 O s 195 3.482503 8 C px 199 -3.236528 8 C px 97 -2.789974 4 C s 130 2.786531 5 C s Vector 349 Occ=0.000000D+00 E= 2.980794D+00 MO Center= -3.0D-01, -2.2D-01, -7.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.967915 5 C s 281 -7.070530 11 C s 194 -5.764179 8 C s 98 5.657590 4 C px 196 4.945975 8 C py 169 -3.771395 7 C s 282 3.706243 11 C px 430 -3.342842 16 N s 130 3.004894 5 C s 197 2.902090 8 C pz Vector 350 Occ=0.000000D+00 E= 3.015954D+00 MO Center= 1.7D-01, 1.5D-01, -2.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.598876 5 C s 223 -4.250128 9 C s 98 3.588817 4 C px 43 -3.224460 2 N s 195 3.108479 8 C px 397 3.011345 15 O s 97 -2.356898 4 C s 282 2.363760 11 C px 130 2.331827 5 C s 281 -2.302649 11 C s Vector 351 Occ=0.000000D+00 E= 3.027936D+00 MO Center= 2.1D-02, -2.3D-01, -4.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.264008 4 C s 281 -6.166264 11 C s 126 -5.660591 5 C s 252 4.441116 10 C s 430 3.332554 16 N s 253 -3.218990 10 C px 132 -3.141823 5 C py 310 2.830477 12 N s 223 -2.509878 9 C s 283 -2.474319 11 C py Vector 352 Occ=0.000000D+00 E= 3.041666D+00 MO Center= -2.6D-01, 1.1D+00, -4.5D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.811483 9 C s 546 -4.493477 23 H s 430 3.818582 16 N s 545 2.561920 23 H s 128 2.194611 5 C py 254 -2.192955 10 C py 99 2.156847 4 C py 310 -1.915100 12 N s 455 -1.893800 17 O s 488 -1.789220 18 O s Vector 353 Occ=0.000000D+00 E= 3.050827D+00 MO Center= 3.9D-02, 6.6D-01, 7.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.974874 11 C s 546 3.885878 23 H s 132 -3.288462 5 C py 283 3.168072 11 C py 254 3.049137 10 C py 39 -2.619369 2 N s 98 -2.362466 4 C px 223 -2.329263 9 C s 224 -2.332077 9 C px 432 -2.312635 16 N py Vector 354 Occ=0.000000D+00 E= 3.074124D+00 MO Center= -4.4D-01, 7.9D-03, -1.2D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.928544 7 C s 126 -7.226088 5 C s 194 5.368590 8 C s 281 5.106583 11 C s 130 -4.339020 5 C s 98 -3.778254 4 C px 43 3.451042 2 N s 515 3.416672 20 H s 430 3.188551 16 N s 122 3.127604 5 C s Vector 355 Occ=0.000000D+00 E= 3.141662D+00 MO Center= -1.2D-01, 1.7D-01, -1.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.078285 9 C s 281 4.365365 11 C s 252 -3.491661 10 C s 14 -3.239465 1 O s 97 -2.929917 4 C s 147 2.828875 6 H s 253 2.734023 10 C px 286 2.509392 11 C px 44 2.342958 2 N px 254 -2.189907 10 C py Vector 356 Occ=0.000000D+00 E= 3.161501D+00 MO Center= -2.3D-01, -3.0D-01, -3.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.015247 4 C s 281 -3.647922 11 C s 194 3.186445 8 C s 372 3.048081 14 O s 316 2.728222 12 N py 535 -2.456498 22 H s 147 -2.314361 6 H s 310 2.305230 12 N s 253 -2.038699 10 C px 277 2.031592 11 C s Vector 357 Occ=0.000000D+00 E= 3.185513D+00 MO Center= 6.8D-02, -1.0D-01, -1.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.929549 11 C s 316 -2.171535 12 N py 254 2.077827 10 C py 126 -1.946511 5 C s 343 1.768715 13 O s 252 -1.726885 10 C s 283 1.697687 11 C py 372 -1.618338 14 O s 224 -1.546728 9 C px 515 -1.541083 20 H s Vector 358 Occ=0.000000D+00 E= 3.210285D+00 MO Center= -4.5D-01, -1.3D-01, -4.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.992801 5 C s 97 -8.397965 4 C s 194 -7.322673 8 C s 252 -6.772554 10 C s 281 6.477595 11 C s 223 4.058237 9 C s 283 4.022673 11 C py 165 3.592827 7 C s 99 -3.516507 4 C py 14 -3.487668 1 O s Vector 359 Occ=0.000000D+00 E= 3.293446D+00 MO Center= -9.4D-01, -5.3D-03, -1.0D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.432710 11 C s 430 -4.214541 16 N s 147 -3.151956 6 H s 252 -3.127559 10 C s 455 -2.885850 17 O s 223 2.713705 9 C s 165 -2.610584 7 C s 169 -2.527810 7 C s 127 -2.514742 5 C px 199 -2.476120 8 C px Vector 360 Occ=0.000000D+00 E= 3.304754D+00 MO Center= -6.9D-01, 3.8D-01, -9.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.093516 16 N s 126 6.136779 5 C s 455 3.645723 17 O s 459 -3.489448 17 O s 488 -3.181309 18 O s 200 -3.085446 8 C py 165 -2.690485 7 C s 426 -2.393403 16 N s 196 2.355608 8 C py 223 2.242526 9 C s Vector 361 Occ=0.000000D+00 E= 3.306621D+00 MO Center= -3.0D-01, -6.3D-01, -5.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.209082 2 N s 126 5.748298 5 C s 72 -4.076823 3 O s 165 -4.065300 7 C s 10 3.134980 1 O s 397 2.681271 15 O s 14 -2.460590 1 O s 314 2.422362 12 N s 287 -2.349579 11 C py 515 2.287916 20 H s Vector 362 Occ=0.000000D+00 E= 3.339983D+00 MO Center= -5.1D-01, 7.4D-01, -5.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.044151 16 N s 343 5.943029 13 O s 455 5.969665 17 O s 459 -5.893760 17 O s 126 4.886218 5 C s 314 -3.738432 12 N s 316 -3.440851 12 N py 339 -3.393452 13 O s 14 -2.794584 1 O s 372 -2.357515 14 O s Vector 363 Occ=0.000000D+00 E= 3.343020D+00 MO Center= 4.3D-01, -8.4D-01, -1.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.028431 2 N s 314 -8.563374 12 N s 14 -6.622184 1 O s 10 6.104419 1 O s 343 5.529766 13 O s 339 -4.562886 13 O s 368 -3.718026 14 O s 372 3.518074 14 O s 72 -3.079592 3 O s 257 2.922216 10 C px Vector 364 Occ=0.000000D+00 E= 3.373124D+00 MO Center= -2.7D-01, 1.9D-01, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.556298 3 O s 459 7.239487 17 O s 455 -6.551055 17 O s 343 6.171227 13 O s 68 -6.118222 3 O s 314 -5.759596 12 N s 430 -5.609077 16 N s 339 -4.876437 13 O s 43 -4.040386 2 N s 44 3.459717 2 N px Vector 365 Occ=0.000000D+00 E= 3.390030D+00 MO Center= -2.7D-01, -1.0D+00, -1.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.063113 1 O s 72 -8.786260 3 O s 44 -6.305349 2 N px 488 -6.153852 18 O s 10 -6.009617 1 O s 459 5.865873 17 O s 68 5.640339 3 O s 126 4.933390 5 C s 169 -4.838094 7 C s 45 4.094253 2 N py Vector 366 Occ=0.000000D+00 E= 3.394684D+00 MO Center= -1.1D+00, 2.9D-01, -3.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.105458 18 O s 72 -8.912787 3 O s 484 -8.211313 18 O s 68 6.934165 3 O s 430 -6.422021 16 N s 43 5.238998 2 N s 44 -5.202765 2 N px 397 -4.945386 15 O s 431 4.905118 16 N px 14 4.582672 1 O s Vector 367 Occ=0.000000D+00 E= 3.401039D+00 MO Center= 1.3D+00, 3.0D-01, 5.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 12.157709 13 O s 372 -9.701195 14 O s 316 -9.278303 12 N py 339 -8.938755 13 O s 488 8.426584 18 O s 368 6.382324 14 O s 14 6.284311 1 O s 484 -6.116715 18 O s 459 -5.945259 17 O s 10 -4.958700 1 O s Vector 368 Occ=0.000000D+00 E= 3.410106D+00 MO Center= 7.1D-01, -4.6D-01, 2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.274208 5 C s 372 9.268266 14 O s 368 -8.092934 14 O s 314 -7.231560 12 N s 484 -6.217552 18 O s 488 5.728077 18 O s 72 5.652959 3 O s 281 5.237983 11 C s 316 4.552175 12 N py 196 4.228092 8 C py Vector 369 Occ=0.000000D+00 E= 3.418321D+00 MO Center= -1.9D-01, -3.3D-01, -1.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.842717 17 O s 455 -5.815404 17 O s 430 -5.675748 16 N s 343 5.053665 13 O s 72 -4.808119 3 O s 316 -4.772385 12 N py 372 -4.750397 14 O s 488 -4.170451 18 O s 68 4.034374 3 O s 169 -4.029236 7 C s Vector 370 Occ=0.000000D+00 E= 3.440745D+00 MO Center= 2.6D-01, 4.3D-01, 4.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.220515 9 C s 343 4.153127 13 O s 314 -3.626474 12 N s 459 3.531888 17 O s 397 3.497384 15 O s 339 -3.255741 13 O s 225 -3.238484 9 C py 132 -2.935757 5 C py 43 2.904754 2 N s 126 -2.898745 5 C s Vector 371 Occ=0.000000D+00 E= 3.445018D+00 MO Center= 2.5D-01, -7.9D-01, 9.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.298877 1 O s 281 6.131754 11 C s 372 5.810010 14 O s 10 -5.745855 1 O s 43 -5.718081 2 N s 314 -5.038264 12 N s 103 -3.824052 4 C py 368 -3.632006 14 O s 97 -3.606791 4 C s 316 3.305229 12 N py Vector 372 Occ=0.000000D+00 E= 3.470667D+00 MO Center= 2.7D-01, 3.1D-01, 9.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 10.042718 15 O s 194 -8.009543 8 C s 281 5.480884 11 C s 225 -5.394731 9 C py 252 -5.350777 10 C s 430 4.770079 16 N s 223 4.733451 9 C s 43 -4.090797 2 N s 196 3.991400 8 C py 459 -3.900574 17 O s Vector 373 Occ=0.000000D+00 E= 3.483022D+00 MO Center= 6.4D-01, -6.0D-02, 1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.771030 5 C s 314 5.374036 12 N s 252 -5.043924 10 C s 459 -4.596191 17 O s 343 -4.450446 13 O s 196 4.408670 8 C py 194 -3.960884 8 C s 397 3.805840 15 O s 455 3.675800 17 O s 484 -3.434746 18 O s Vector 374 Occ=0.000000D+00 E= 3.504349D+00 MO Center= -2.7D-01, -4.2D-01, -4.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.005038 4 C s 281 -6.512766 11 C s 252 5.882039 10 C s 283 -4.753969 11 C py 430 -4.573499 16 N s 99 4.477339 4 C py 254 -3.495587 10 C py 43 -3.420704 2 N s 397 -3.125578 15 O s 253 -2.926754 10 C px Vector 375 Occ=0.000000D+00 E= 3.510440D+00 MO Center= -1.5D-01, 7.5D-02, -1.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.569060 16 N s 372 3.920900 14 O s 43 -3.770571 2 N s 488 -3.625612 18 O s 397 -3.505543 15 O s 223 -3.344521 9 C s 14 3.304009 1 O s 195 3.238430 8 C px 200 -3.153810 8 C py 224 2.936433 9 C px Vector 376 Occ=0.000000D+00 E= 3.539103D+00 MO Center= -1.7D-01, -1.7D-02, -3.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.340526 5 C s 165 -8.272527 7 C s 169 -8.028273 7 C s 281 -6.421902 11 C s 223 -4.170335 9 C s 130 3.998883 5 C s 133 -2.977347 5 C pz 168 -2.757936 7 C pz 430 -2.487706 16 N s 98 2.420465 4 C px Vector 377 Occ=0.000000D+00 E= 3.563448D+00 MO Center= -4.1D-01, 1.9D-02, -3.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.327746 2 N s 169 5.749235 7 C s 281 -5.670617 11 C s 126 -5.393567 5 C s 165 4.756811 7 C s 223 3.774879 9 C s 130 -3.003532 5 C s 283 -2.890045 11 C py 314 2.782705 12 N s 102 2.645740 4 C px Vector 378 Occ=0.000000D+00 E= 3.584947D+00 MO Center= -1.7D-01, 8.9D-02, -4.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -6.502762 7 C s 126 6.197570 5 C s 165 -5.567303 7 C s 194 -4.952874 8 C s 223 4.662733 9 C s 397 3.798900 15 O s 97 -3.307201 4 C s 225 -3.244864 9 C py 253 2.877679 10 C px 314 -2.762941 12 N s Vector 379 Occ=0.000000D+00 E= 3.607156D+00 MO Center= -3.0D-02, -3.2D-01, -1.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.086282 5 C s 252 -11.210972 10 C s 97 -7.878549 4 C s 169 -6.750218 7 C s 281 5.528082 11 C s 253 4.896931 10 C px 225 -4.831874 9 C py 283 4.766468 11 C py 430 -4.383358 16 N s 165 -3.971870 7 C s Vector 380 Occ=0.000000D+00 E= 3.630214D+00 MO Center= 1.1D-01, -2.0D-01, -2.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.809283 5 C s 252 -5.688285 10 C s 169 -4.889355 7 C s 430 -3.862862 16 N s 196 3.580830 8 C py 43 -3.381357 2 N s 314 3.125606 12 N s 127 2.701591 5 C px 130 2.550157 5 C s 99 -2.422862 4 C py Vector 381 Occ=0.000000D+00 E= 3.642651D+00 MO Center= 2.0D-01, -3.8D-02, -1.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -3.581805 8 C s 128 3.325157 5 C py 430 2.541015 16 N s 97 2.524556 4 C s 126 -2.274380 5 C s 99 2.076101 4 C py 98 -1.896222 4 C px 252 1.674318 10 C s 459 -1.486409 17 O s 127 -1.450680 5 C px Vector 382 Occ=0.000000D+00 E= 3.663391D+00 MO Center= 4.6D-02, 3.2D-01, -1.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.772255 9 C s 97 -4.254295 4 C s 314 -4.258885 12 N s 127 3.835542 5 C px 195 -3.109898 8 C px 257 2.607107 10 C px 430 -2.509156 16 N s 147 2.487846 6 H s 169 2.496028 7 C s 39 -2.455193 2 N s Vector 383 Occ=0.000000D+00 E= 3.670867D+00 MO Center= -1.4D-01, 3.0D-01, -1.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.139879 12 N s 281 3.026565 11 C s 426 -2.785196 16 N s 97 -2.628696 4 C s 98 -2.541640 4 C px 430 2.548210 16 N s 397 -2.353080 15 O s 194 -2.283666 8 C s 126 2.122985 5 C s 127 2.100723 5 C px Vector 384 Occ=0.000000D+00 E= 3.677525D+00 MO Center= 1.4D-01, 2.4D-02, -1.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.301445 7 C s 97 -4.537166 4 C s 169 4.012774 7 C s 129 2.760825 5 C pz 43 2.664323 2 N s 195 2.308978 8 C px 14 -2.197153 1 O s 168 2.153190 7 C pz 99 -1.995982 4 C py 10 1.950357 1 O s Vector 385 Occ=0.000000D+00 E= 3.697695D+00 MO Center= -3.2D-02, -3.0D-01, -2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.245610 10 C s 126 -5.673801 5 C s 165 -5.067186 7 C s 281 -4.470549 11 C s 169 -3.528318 7 C s 129 -3.439656 5 C pz 194 3.243103 8 C s 14 -3.005641 1 O s 253 -2.617479 10 C px 127 -2.421136 5 C px Vector 386 Occ=0.000000D+00 E= 3.700651D+00 MO Center= -5.3D-01, -1.8D-01, -9.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 4.222806 7 C s 169 4.015238 7 C s 252 3.897344 10 C s 314 -3.827499 12 N s 39 3.184835 2 N s 126 -2.946152 5 C s 99 2.873689 4 C py 283 -2.666148 11 C py 43 2.595528 2 N s 254 -2.496555 10 C py Vector 387 Occ=0.000000D+00 E= 3.715932D+00 MO Center= 1.9D-01, 1.4D-01, -2.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.740453 10 C s 126 3.690148 5 C s 194 -2.976751 8 C s 225 -2.302702 9 C py 253 2.235688 10 C px 397 1.936445 15 O s 515 1.883195 20 H s 98 1.730445 4 C px 162 -1.633234 7 C px 147 -1.586911 6 H s Vector 388 Occ=0.000000D+00 E= 3.724011D+00 MO Center= -4.9D-01, -1.6D-01, -8.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.387509 4 C s 165 -3.566807 7 C s 426 -2.858964 16 N s 223 -2.716953 9 C s 194 2.665019 8 C s 430 -2.544335 16 N s 282 2.416934 11 C px 169 -2.294322 7 C s 515 -2.214928 20 H s 254 2.170255 10 C py Vector 389 Occ=0.000000D+00 E= 3.734903D+00 MO Center= 9.1D-03, -1.7D-01, -2.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -3.070728 9 C s 194 -3.053735 8 C s 127 2.974714 5 C px 430 2.890758 16 N s 169 2.546001 7 C s 254 2.429264 10 C py 147 2.354063 6 H s 126 2.101524 5 C s 282 2.066809 11 C px 252 1.999265 10 C s Vector 390 Occ=0.000000D+00 E= 3.778934D+00 MO Center= -4.2D-01, -9.4D-03, -5.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.367324 10 C s 254 -3.166554 10 C py 283 -2.955631 11 C py 314 -2.236277 12 N s 281 -2.181226 11 C s 282 -2.167041 11 C px 99 2.020887 4 C py 257 1.920512 10 C px 196 1.907642 8 C py 39 1.782743 2 N s Vector 391 Occ=0.000000D+00 E= 3.784675D+00 MO Center= -9.2D-01, -1.8D-02, -1.4D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 3.610896 5 C px 430 2.820586 16 N s 166 -2.725961 7 C px 43 2.587208 2 N s 488 -2.392893 18 O s 515 1.868996 20 H s 484 1.790392 18 O s 147 1.729650 6 H s 72 -1.713911 3 O s 148 1.674982 6 H s Vector 392 Occ=0.000000D+00 E= 3.795930D+00 MO Center= -6.4D-01, -3.0D-01, -1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 4.143406 5 C py 126 2.800953 5 C s 195 2.024450 8 C px 167 -1.987546 7 C py 180 1.924946 7 C dxy 196 1.855505 8 C py 223 -1.679754 9 C s 484 -1.666871 18 O s 43 -1.502135 2 N s 197 1.415656 8 C pz Vector 393 Occ=0.000000D+00 E= 3.816368D+00 MO Center= -3.6D-01, 2.4D-01, -3.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 5.338550 8 C px 98 -4.202859 4 C px 281 3.842657 11 C s 224 3.414132 9 C px 194 3.291947 8 C s 223 -3.200394 9 C s 282 -3.131906 11 C px 97 -2.902832 4 C s 430 -2.855009 16 N s 128 2.726475 5 C py Vector 394 Occ=0.000000D+00 E= 3.827014D+00 MO Center= -2.2D-01, -4.5D-01, -2.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.841173 9 C s 252 -5.690377 10 C s 194 -5.047414 8 C s 97 3.973728 4 C s 225 -3.488998 9 C py 196 3.352739 8 C py 128 3.153384 5 C py 397 3.079722 15 O s 253 2.797314 10 C px 141 2.365255 5 C dxy Vector 395 Occ=0.000000D+00 E= 3.831064D+00 MO Center= -4.9D-01, 1.7D-02, -6.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 5.918259 5 C py 223 -4.143022 9 C s 97 3.909848 4 C s 98 -3.867732 4 C px 126 -3.831457 5 C s 252 3.451116 10 C s 99 3.085268 4 C py 283 -3.095226 11 C py 430 3.014910 16 N s 196 2.635119 8 C py Vector 396 Occ=0.000000D+00 E= 3.861630D+00 MO Center= -3.9D-01, -3.6D-01, -4.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.577397 4 C s 126 -5.290649 5 C s 99 3.016268 4 C py 535 -2.933169 22 H s 129 -2.332750 5 C pz 128 2.290664 5 C py 525 2.164351 21 H s 147 2.026805 6 H s 225 1.991860 9 C py 277 1.912469 11 C s Vector 397 Occ=0.000000D+00 E= 3.883223D+00 MO Center= -3.4D-01, -1.5D-02, -6.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.636839 9 C s 194 -6.124963 8 C s 126 4.749543 5 C s 252 -4.295697 10 C s 281 -3.827007 11 C s 254 -3.082451 10 C py 225 -2.936086 9 C py 296 -2.300066 11 C dxy 97 2.273792 4 C s 253 2.282612 10 C px Vector 398 Occ=0.000000D+00 E= 3.896679D+00 MO Center= -4.6D-01, -3.5D-01, -3.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.796369 5 C s 252 -5.954985 10 C s 194 -4.531445 8 C s 281 3.574579 11 C s 97 -2.911090 4 C s 223 2.913616 9 C s 225 -2.818627 9 C py 196 2.778143 8 C py 122 -2.305102 5 C s 430 -1.989526 16 N s Vector 399 Occ=0.000000D+00 E= 3.916100D+00 MO Center= -6.0D-01, 1.9D-01, -2.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.881556 7 C s 194 7.677171 8 C s 126 -6.248898 5 C s 223 -5.558928 9 C s 97 4.114522 4 C s 133 4.087071 5 C pz 130 -3.583289 5 C s 129 -2.760476 5 C pz 147 2.309188 6 H s 98 -2.252177 4 C px Vector 400 Occ=0.000000D+00 E= 3.923444D+00 MO Center= 9.1D-02, 3.7D-01, 3.0D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.248668 5 C s 97 -6.538569 4 C s 169 -6.052108 7 C s 194 -5.592703 8 C s 397 -4.108270 15 O s 130 3.243392 5 C s 225 3.026011 9 C py 133 -2.809368 5 C pz 99 -2.699418 4 C py 200 -2.506302 8 C py Vector 401 Occ=0.000000D+00 E= 3.941490D+00 MO Center= -5.4D-01, 2.7D-01, -8.2D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.104561 7 C s 195 -2.711263 8 C px 97 2.356852 4 C s 223 2.069249 9 C s 430 2.061070 16 N s 426 -2.020782 16 N s 201 1.896065 8 C pz 103 -1.839171 4 C py 224 -1.727248 9 C px 488 -1.691709 18 O s Vector 402 Occ=0.000000D+00 E= 3.969786D+00 MO Center= 2.0D-01, 1.4D+00, 3.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 1.591293 10 C dxy 257 1.581877 10 C px 225 -1.471717 9 C py 112 1.459745 4 C dxy 97 -1.422989 4 C s 287 -1.408520 11 C py 296 1.274009 11 C dxy 122 1.262573 5 C s 314 -1.232275 12 N s 426 -1.133651 16 N s Vector 403 Occ=0.000000D+00 E= 3.981827D+00 MO Center= 3.1D-01, 2.6D-01, 1.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.839812 5 C s 252 -8.522808 10 C s 97 -8.228289 4 C s 194 -8.005117 8 C s 223 7.154957 9 C s 225 -6.964145 9 C py 281 6.446198 11 C s 169 -5.818908 7 C s 397 4.916236 15 O s 253 4.524426 10 C px Vector 404 Occ=0.000000D+00 E= 3.991661D+00 MO Center= 6.0D-02, -2.3D-03, -1.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.661377 9 C s 194 -6.794448 8 C s 126 5.906746 5 C s 97 -5.653529 4 C s 252 -5.471342 10 C s 281 3.225397 11 C s 169 -3.134271 7 C s 195 -2.638837 8 C px 283 2.599391 11 C py 133 -2.443846 5 C pz Vector 405 Occ=0.000000D+00 E= 4.001205D+00 MO Center= -4.4D-01, 4.4D-02, -5.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.447677 4 C s 126 -4.338517 5 C s 122 2.313320 5 C s 169 2.300081 7 C s 145 2.143262 5 C dzz 269 -2.125194 10 C dyy 238 -2.022137 9 C dxy 194 1.784357 8 C s 282 1.736372 11 C px 131 1.582527 5 C px Vector 406 Occ=0.000000D+00 E= 4.014976D+00 MO Center= -1.1D+00, -2.0D-02, -2.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.483142 11 C s 132 3.341976 5 C py 195 2.531029 8 C px 426 2.258674 16 N s 39 -2.229651 2 N s 430 -2.145576 16 N s 98 -2.132101 4 C px 128 2.051030 5 C py 223 -1.898481 9 C s 43 1.685211 2 N s Vector 407 Occ=0.000000D+00 E= 4.030347D+00 MO Center= -3.1D-01, 2.8D-01, -4.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.660510 8 C s 126 -5.612870 5 C s 223 -5.613383 9 C s 252 4.618842 10 C s 128 -3.318549 5 C py 296 2.518305 11 C dxy 254 2.407839 10 C py 112 2.380955 4 C dxy 144 -2.372051 5 C dyz 225 2.020966 9 C py Vector 408 Occ=0.000000D+00 E= 4.078903D+00 MO Center= -5.1D-01, -1.7D-01, -7.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.227965 7 C s 194 -3.049933 8 C s 169 -2.722794 7 C s 147 -2.684462 6 H s 269 -2.373660 10 C dyy 397 2.233537 15 O s 238 -2.219122 9 C dxy 142 -2.037814 5 C dxz 296 1.941695 11 C dxy 122 1.873529 5 C s Vector 409 Occ=0.000000D+00 E= 4.084373D+00 MO Center= -2.5D-01, -6.9D-02, -2.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.130567 11 C s 238 3.470019 9 C dxy 252 -3.028036 10 C s 112 2.875488 4 C dxy 296 2.775965 11 C dxy 97 -2.579662 4 C s 196 2.545838 8 C py 427 -2.373052 16 N px 10 -2.259048 1 O s 209 2.254593 8 C dxy Vector 410 Occ=0.000000D+00 E= 4.114204D+00 MO Center= 6.0D-01, -1.2D+00, 5.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.366689 7 C s 169 2.499110 7 C s 281 2.262260 11 C s 194 -2.117136 8 C s 254 2.004936 10 C py 130 -1.795982 5 C s 97 -1.640665 4 C s 99 -1.486500 4 C py 267 1.491241 10 C dxy 133 1.470837 5 C pz Vector 411 Occ=0.000000D+00 E= 4.141933D+00 MO Center= 3.6D-01, -2.8D-01, 6.3D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.159864 10 C s 238 -2.778156 9 C dxy 281 -2.380650 11 C s 169 -2.180636 7 C s 254 -2.055833 10 C py 241 -1.919200 9 C dyz 397 1.769088 15 O s 93 1.586433 4 C s 111 1.580671 4 C dxx 194 1.541781 8 C s Vector 412 Occ=0.000000D+00 E= 4.158796D+00 MO Center= -9.2D-01, -5.9D-02, -1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.334650 11 C s 97 -4.295732 4 C s 223 -3.932612 9 C s 194 2.368956 8 C s 128 2.308791 5 C py 98 -2.263863 4 C px 277 -1.992138 11 C s 535 1.980619 22 H s 144 1.899702 5 C dyz 169 -1.876166 7 C s Vector 413 Occ=0.000000D+00 E= 4.170895D+00 MO Center= -5.0D-01, -3.1D-01, -8.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.265531 11 C s 254 3.166355 10 C py 535 2.588285 22 H s 296 2.558567 11 C dxy 169 -2.102606 7 C s 194 -2.108463 8 C s 223 -2.059333 9 C s 224 -1.953812 9 C px 298 -1.678968 11 C dyy 93 -1.611257 4 C s Vector 414 Occ=0.000000D+00 E= 4.212443D+00 MO Center= -3.2D-01, 7.0D-03, -5.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.462981 5 C s 223 -6.698552 9 C s 195 4.764260 8 C px 194 4.409391 8 C s 224 4.363368 9 C px 277 -3.590843 11 C s 269 3.540340 10 C dyy 93 3.352762 4 C s 98 3.183049 4 C px 295 -3.154781 11 C dxx Vector 415 Occ=0.000000D+00 E= 4.244332D+00 MO Center= -3.3D-01, -2.7D-01, -6.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.686876 11 C s 223 4.628902 9 C s 535 4.089454 22 H s 252 -3.913352 10 C s 277 -3.633945 11 C s 298 -3.488795 11 C dyy 194 -3.066183 8 C s 219 -2.507296 9 C s 296 2.329910 11 C dxy 248 2.182172 10 C s Vector 416 Occ=0.000000D+00 E= 4.246032D+00 MO Center= -2.8D-01, 7.5D-02, -9.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.108441 11 C s 252 -6.658550 10 C s 223 6.530248 9 C s 126 -5.134476 5 C s 97 -3.513665 4 C s 277 -3.165154 11 C s 269 2.715478 10 C dyy 98 -2.651287 4 C px 282 -2.589948 11 C px 295 -2.207900 11 C dxx Vector 417 Occ=0.000000D+00 E= 4.276802D+00 MO Center= -2.7D-01, -1.3D-01, -1.1D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.593055 11 C s 426 -1.866405 16 N s 252 -1.676801 10 C s 266 1.561633 10 C dxx 223 -1.475986 9 C s 208 -1.403839 8 C dxx 128 1.344162 5 C py 167 -1.335156 7 C py 194 1.312759 8 C s 126 1.303646 5 C s Vector 418 Occ=0.000000D+00 E= 4.288396D+00 MO Center= -1.2D+00, -1.2D-01, -1.9D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.567491 5 C s 252 -3.211855 10 C s 97 -3.092247 4 C s 430 2.738696 16 N s 165 2.605468 7 C s 169 2.222043 7 C s 296 -2.054000 11 C dxy 196 1.943758 8 C py 130 -1.820825 5 C s 166 1.769167 7 C px Vector 419 Occ=0.000000D+00 E= 4.296487D+00 MO Center= -5.2D-01, 2.2D-02, -1.0D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 3.845129 22 H s 252 3.015985 10 C s 298 -3.005600 11 C dyy 209 2.817396 8 C dxy 169 2.724414 7 C s 296 2.652494 11 C dxy 127 -2.511834 5 C px 128 -2.407033 5 C py 97 2.266661 4 C s 190 2.188557 8 C s Vector 420 Occ=0.000000D+00 E= 4.307967D+00 MO Center= -3.7D-01, -3.0D-02, -1.0D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.760822 10 C s 194 -3.089559 8 C s 535 1.913876 22 H s 209 -1.833976 8 C dxy 296 1.600363 11 C dxy 248 -1.511051 10 C s 112 1.470513 4 C dxy 169 1.375734 7 C s 97 1.333534 4 C s 397 1.336309 15 O s Vector 421 Occ=0.000000D+00 E= 4.343933D+00 MO Center= -2.0D-01, -2.3D-01, -2.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -5.672784 11 C s 97 5.314028 4 C s 223 4.011422 9 C s 252 -2.622078 10 C s 194 -2.400246 8 C s 426 2.065922 16 N s 248 1.956942 10 C s 401 -1.873647 15 O s 98 1.856687 4 C px 296 -1.856117 11 C dxy Vector 422 Occ=0.000000D+00 E= 4.359737D+00 MO Center= -6.6D-01, 1.3D-02, -4.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 11.027283 10 C s 223 -8.050539 9 C s 194 7.879451 8 C s 126 -7.726545 5 C s 281 -7.725536 11 C s 97 6.722832 4 C s 99 3.632771 4 C py 225 3.579268 9 C py 196 -3.554605 8 C py 127 -3.338894 5 C px Vector 423 Occ=0.000000D+00 E= 4.382419D+00 MO Center= 3.9D-01, 1.2D+00, 2.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 4.412816 23 H s 401 -3.338986 15 O s 224 2.909822 9 C px 254 -2.783226 10 C py 459 -2.218703 17 O s 397 -1.868802 15 O s 238 1.851162 9 C dxy 252 -1.748466 10 C s 282 -1.673664 11 C px 343 -1.516080 13 O s Vector 424 Occ=0.000000D+00 E= 4.398051D+00 MO Center= -2.8D-01, 2.2D-01, 5.4D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -2.943813 10 C s 194 2.715688 8 C s 128 -2.313429 5 C py 266 -1.509555 10 C dxx 169 -1.485458 7 C s 316 -1.446996 12 N py 240 1.424647 9 C dyy 238 1.317859 9 C dxy 14 1.288025 1 O s 459 -1.246575 17 O s Vector 425 Occ=0.000000D+00 E= 4.432834D+00 MO Center= -7.7D-01, 1.2D-01, -1.3D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.364337 5 C s 97 7.651543 4 C s 281 -3.715217 11 C s 99 3.505457 4 C py 165 -3.474566 7 C s 127 -3.250194 5 C px 169 -2.899344 7 C s 194 2.845327 8 C s 546 2.784643 23 H s 252 2.496466 10 C s Vector 426 Occ=0.000000D+00 E= 4.450461D+00 MO Center= -1.5D-01, 7.4D-01, -1.4D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -4.251071 11 C s 252 4.021867 10 C s 97 3.937785 4 C s 223 -3.594653 9 C s 269 2.872545 10 C dyy 129 -2.614911 5 C pz 237 -2.314344 9 C dxx 194 2.075274 8 C s 296 -1.675539 11 C dxy 225 1.560869 9 C py Vector 427 Occ=0.000000D+00 E= 4.458510D+00 MO Center= -9.4D-01, 6.8D-01, -2.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.679909 8 C s 223 -6.078764 9 C s 128 -5.248764 5 C py 97 -3.739626 4 C s 196 -3.649445 8 C py 225 3.391661 9 C py 252 2.650461 10 C s 397 -2.437072 15 O s 99 -2.323639 4 C py 224 2.132545 9 C px Vector 428 Occ=0.000000D+00 E= 4.525625D+00 MO Center= -1.3D+00, 3.4D-01, -3.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.270439 5 C s 97 -7.049600 4 C s 194 -6.220624 8 C s 252 -5.371303 10 C s 196 5.012412 8 C py 223 4.493369 9 C s 129 4.448531 5 C pz 127 3.625260 5 C px 122 -3.594510 5 C s 99 -3.496023 4 C py Vector 429 Occ=0.000000D+00 E= 4.563336D+00 MO Center= -5.4D-01, -3.3D-02, -1.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.763614 8 C s 224 4.080955 9 C px 126 -3.553675 5 C s 254 -3.525796 10 C py 223 -3.379850 9 C s 98 -3.128792 4 C px 128 3.009909 5 C py 238 -2.987147 9 C dxy 195 2.544344 8 C px 283 -2.553846 11 C py Vector 430 Occ=0.000000D+00 E= 4.586280D+00 MO Center= 1.1D+00, -4.9D-01, 3.9D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.448603 5 C s 225 -3.980305 9 C py 196 3.302366 8 C py 281 -2.969942 11 C s 224 2.785189 9 C px 254 -2.777610 10 C py 316 -2.757728 12 N py 267 2.723749 10 C dxy 372 -2.215786 14 O s 343 2.165029 13 O s Vector 431 Occ=0.000000D+00 E= 4.615204D+00 MO Center= 4.3D-02, -1.2D-01, -5.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.914353 4 C s 252 -3.797268 10 C s 254 3.069536 10 C py 282 2.794318 11 C px 238 2.729305 9 C dxy 283 2.526574 11 C py 126 2.444529 5 C s 269 2.412178 10 C dyy 98 2.294579 4 C px 224 -2.301728 9 C px Vector 432 Occ=0.000000D+00 E= 4.650841D+00 MO Center= 2.5D-01, -6.3D-01, 1.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 5.098000 11 C px 254 4.915735 10 C py 223 -3.971032 9 C s 97 3.503815 4 C s 112 3.097081 4 C dxy 98 3.007040 4 C px 283 2.884062 11 C py 238 -2.683437 9 C dxy 99 -2.656347 4 C py 397 2.453938 15 O s Vector 433 Occ=0.000000D+00 E= 4.712928D+00 MO Center= -2.1D-01, -6.8D-02, -2.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.409921 5 C s 281 7.549908 11 C s 194 -5.497818 8 C s 296 -5.061994 11 C dxy 252 -4.891230 10 C s 97 -4.402114 4 C s 209 3.196574 8 C dxy 397 3.054767 15 O s 122 -3.038740 5 C s 269 3.025151 10 C dyy Vector 434 Occ=0.000000D+00 E= 4.815485D+00 MO Center= -1.0D+00, -6.1D-01, -1.0D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.879239 5 C s 194 -3.304868 8 C s 97 -3.249841 4 C s 223 2.546033 9 C s 122 -2.470839 5 C s 238 2.333229 9 C dxy 169 2.226652 7 C s 209 2.210033 8 C dxy 281 2.203499 11 C s 269 2.143971 10 C dyy Vector 435 Occ=0.000000D+00 E= 4.844109D+00 MO Center= 7.6D-01, -1.2D-01, 9.0D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.757941 5 C s 535 3.859845 22 H s 298 -2.900093 11 C dyy 266 2.873121 10 C dxx 248 2.593332 10 C s 281 -2.378373 11 C s 430 2.290285 16 N s 296 2.229703 11 C dxy 277 -2.175074 11 C s 426 -2.093350 16 N s Vector 436 Occ=0.000000D+00 E= 4.877722D+00 MO Center= -1.1D+00, 1.3D-01, -2.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.005715 16 N s 126 -2.206749 5 C s 39 -1.970665 2 N s 296 1.937648 11 C dxy 114 1.869822 4 C dyy 535 1.873298 22 H s 97 1.791113 4 C s 112 1.789475 4 C dxy 211 -1.745539 8 C dyy 190 -1.641512 8 C s Vector 437 Occ=0.000000D+00 E= 4.933672D+00 MO Center= 7.3D-01, -1.3D-01, 1.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.225946 12 N s 426 -3.404602 16 N s 39 -2.076352 2 N s 112 1.781555 4 C dxy 269 -1.777340 10 C dyy 97 1.650192 4 C s 196 1.651285 8 C py 296 1.644028 11 C dxy 194 1.624071 8 C s 252 -1.597929 10 C s Vector 438 Occ=0.000000D+00 E= 4.969468D+00 MO Center= 1.4D+00, -3.8D-02, 5.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.614016 4 C s 195 1.607445 8 C px 322 1.515378 12 N dyz 328 -1.473576 12 N dyz 223 -1.333537 9 C s 224 1.335789 9 C px 426 1.203424 16 N s 281 -1.134825 11 C s 310 1.127659 12 N s 253 -1.106802 10 C px Vector 439 Occ=0.000000D+00 E= 4.985059D+00 MO Center= 5.3D-01, -9.0D-01, 2.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.482476 5 C s 281 -1.857697 11 C s 254 -1.118048 10 C py 320 1.060294 12 N dxz 194 -0.940893 8 C s 98 0.905701 4 C px 196 0.909389 8 C py 326 -0.887964 12 N dxz 49 -0.880301 2 N dxz 252 -0.866713 10 C s Vector 440 Occ=0.000000D+00 E= 4.997713D+00 MO Center= 9.6D-01, -9.9D-01, 3.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 2.058495 7 C s 281 -1.712940 11 C s 130 -1.258561 5 C s 223 1.172542 9 C s 320 1.146331 12 N dxz 326 -1.078221 12 N dxz 254 -1.020649 10 C py 224 0.956095 9 C px 43 0.868151 2 N s 133 0.796785 5 C pz Vector 441 Occ=0.000000D+00 E= 5.013705D+00 MO Center= -4.1D-01, 1.1D+00, 9.4D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.490245 5 C s 310 1.338787 12 N s 281 -1.275365 11 C s 39 1.140868 2 N s 436 -1.119174 16 N dxz 196 1.109950 8 C py 426 -1.050264 16 N s 442 1.054867 16 N dxz 194 1.036475 8 C s 98 1.026517 4 C px Vector 442 Occ=0.000000D+00 E= 5.016610D+00 MO Center= -8.7D-01, -2.0D+00, -3.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.601433 2 N dyz 57 -1.470067 2 N dyz 97 -1.368130 4 C s 223 -1.028328 9 C s 126 0.972788 5 C s 113 -0.958307 4 C dxz 525 -0.850466 21 H s 54 0.783968 2 N dxy 131 0.720526 5 C px 100 0.698759 4 C pz Vector 443 Occ=0.000000D+00 E= 5.037744D+00 MO Center= -1.3D+00, 1.7D+00, -1.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 438 1.483374 16 N dyz 444 -1.369139 16 N dyz 194 1.247905 8 C s 128 1.123743 5 C py 132 -0.776653 5 C py 210 0.778452 8 C dxz 441 0.763889 16 N dxy 43 -0.740890 2 N s 126 -0.730480 5 C s 208 -0.714863 8 C dxx Vector 444 Occ=0.000000D+00 E= 5.127341D+00 MO Center= 4.2D-01, -8.5D-01, 1.8D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.721977 4 C dxy 296 2.554802 11 C dxy 281 -2.485376 11 C s 39 2.248053 2 N s 126 -2.235450 5 C s 430 2.203329 16 N s 343 1.709408 13 O s 535 1.538065 22 H s 122 1.452652 5 C s 287 1.408347 11 C py Vector 445 Occ=0.000000D+00 E= 5.134967D+00 MO Center= -6.2D-01, 1.4D+00, 3.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.821502 5 C s 281 1.704051 11 C s 296 -1.567719 11 C dxy 112 -1.531749 4 C dxy 39 -1.363467 2 N s 454 -1.190473 17 O pz 14 1.063770 1 O s 287 -0.985735 11 C py 450 0.948238 17 O pz 43 -0.898444 2 N s Vector 446 Occ=0.000000D+00 E= 5.141962D+00 MO Center= 1.2D+00, -9.4D-01, 6.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.407315 5 C s 133 1.023265 5 C pz 194 0.892633 8 C s 367 -0.853318 14 O pz 372 0.788869 14 O s 426 -0.784402 16 N s 228 -0.741749 9 C px 9 0.722361 1 O pz 363 0.699622 14 O pz 316 0.696000 12 N py Vector 447 Occ=0.000000D+00 E= 5.148325D+00 MO Center= 1.1D+00, -9.0D-01, 4.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 1.251665 17 O s 126 1.161218 5 C s 426 -1.129297 16 N s 257 1.057639 10 C px 39 1.029718 2 N s 267 -1.031561 10 C dxy 97 -1.001342 4 C s 250 0.979282 10 C py 430 -0.946559 16 N s 338 0.897920 13 O pz Vector 448 Occ=0.000000D+00 E= 5.155287D+00 MO Center= 2.0D+00, -8.9D-01, 7.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.563629 9 C s 426 -1.203364 16 N s 39 1.184907 2 N s 43 1.105674 2 N s 367 1.086209 14 O pz 250 0.989702 10 C py 267 -0.971298 10 C dxy 194 0.953681 8 C s 238 0.950320 9 C dxy 254 -0.878850 10 C py Vector 449 Occ=0.000000D+00 E= 5.160375D+00 MO Center= -8.6D-01, -4.6D-01, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 -1.297435 2 N px 14 1.260116 1 O s 72 -1.089242 3 O s 128 -0.989950 5 C py 314 -0.987389 12 N s 43 -0.980824 2 N s 103 -0.958042 4 C py 39 -0.927460 2 N s 431 0.915368 16 N px 67 -0.908415 3 O pz Vector 450 Occ=0.000000D+00 E= 5.164953D+00 MO Center= 1.9D-01, 2.9D-01, 1.7D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.670523 2 N s 296 2.425617 11 C dxy 112 2.156675 4 C dxy 128 -1.716068 5 C py 97 -1.605386 4 C s 314 1.578847 12 N s 169 1.355502 7 C s 250 1.354691 10 C py 98 1.333647 4 C px 343 -1.276730 13 O s Vector 451 Occ=0.000000D+00 E= 5.174944D+00 MO Center= -2.0D+00, 2.3D-01, -7.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 0.970487 9 C s 169 0.951921 7 C s 147 0.919987 6 H s 483 0.915305 18 O pz 316 -0.787357 12 N py 343 0.767475 13 O s 127 0.744821 5 C px 479 -0.727221 18 O pz 123 0.674422 5 C px 432 0.671692 16 N py Vector 452 Occ=0.000000D+00 E= 5.179451D+00 MO Center= 7.5D-01, 7.4D-01, 4.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -2.953473 16 N s 223 2.787714 9 C s 126 2.392281 5 C s 238 2.401478 9 C dxy 252 -2.197952 10 C s 195 -2.021043 8 C px 169 -1.851024 7 C s 267 -1.771148 10 C dxy 250 1.752684 10 C py 224 -1.654634 9 C px Vector 453 Occ=0.000000D+00 E= 5.188901D+00 MO Center= -7.7D-01, -1.3D-01, -3.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 1.973345 11 C dxy 169 1.814065 7 C s 238 -1.818406 9 C dxy 130 -1.697912 5 C s 223 -1.587400 9 C s 343 -1.491601 13 O s 209 -1.475340 8 C dxy 165 -1.415381 7 C s 269 -1.406375 10 C dyy 316 1.382602 12 N py Vector 454 Occ=0.000000D+00 E= 5.203941D+00 MO Center= -6.9D-01, -8.2D-01, -3.9D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.891068 5 C s 72 2.893595 3 O s 43 -2.390804 2 N s 44 2.327392 2 N px 122 -1.615093 5 C s 102 -1.443562 4 C px 343 1.395232 13 O s 431 1.390732 16 N px 194 -1.367968 8 C s 228 1.342804 9 C px Vector 455 Occ=0.000000D+00 E= 5.215846D+00 MO Center= -7.5D-01, 9.4D-01, -6.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.762728 16 N s 169 3.203318 7 C s 126 -2.608690 5 C s 488 -2.543588 18 O s 199 2.476889 8 C px 130 -2.173643 5 C s 343 2.136960 13 O s 287 -1.937058 11 C py 316 -1.929062 12 N py 257 1.896055 10 C px Vector 456 Occ=0.000000D+00 E= 5.228080D+00 MO Center= -4.5D-01, -1.0D+00, -1.1D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.466720 2 N s 169 3.234635 7 C s 102 2.182497 4 C px 130 -1.885707 5 C s 39 -1.823019 2 N s 343 1.649113 13 O s 535 1.635156 22 H s 133 1.572248 5 C pz 316 -1.513586 12 N py 72 -1.482104 3 O s Vector 457 Occ=0.000000D+00 E= 5.233052D+00 MO Center= 1.9D-02, -5.1D-01, -2.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.565542 3 O s 44 3.284670 2 N px 132 -3.126848 5 C py 14 -3.083111 1 O s 343 -2.957186 13 O s 286 2.555701 11 C px 488 -2.546420 18 O s 316 2.485539 12 N py 45 -2.090432 2 N py 102 -1.972933 4 C px Vector 458 Occ=0.000000D+00 E= 5.258874D+00 MO Center= 1.3D+00, -4.1D-01, 6.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -4.033902 14 O s 430 -3.878191 16 N s 14 3.678265 1 O s 316 -3.348821 12 N py 314 3.241635 12 N s 43 -2.972022 2 N s 459 2.915043 17 O s 286 -2.726710 11 C px 44 -2.410619 2 N px 200 2.236337 8 C py Vector 459 Occ=0.000000D+00 E= 5.271926D+00 MO Center= 3.0D-01, 1.0D+00, 1.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.360208 8 C s 430 -2.951153 16 N s 314 -2.936142 12 N s 459 2.771800 17 O s 126 -2.487082 5 C s 372 2.342651 14 O s 224 2.237802 9 C px 43 2.097690 2 N s 195 1.707778 8 C px 14 -1.623106 1 O s Vector 460 Occ=0.000000D+00 E= 5.280619D+00 MO Center= -1.7D+00, 1.5D+00, -6.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 4.577409 18 O s 430 -3.516766 16 N s 431 3.527148 16 N px 132 2.433471 5 C py 459 -2.149850 17 O s 199 -1.913401 8 C px 228 1.863639 9 C px 43 1.816574 2 N s 72 -1.750248 3 O s 433 1.617271 16 N pz Vector 461 Occ=0.000000D+00 E= 5.294051D+00 MO Center= -1.3D+00, -1.3D+00, -9.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.391965 2 N s 72 -3.802012 3 O s 126 3.382981 5 C s 44 -2.475597 2 N px 223 -2.379128 9 C s 102 2.252605 4 C px 296 1.855225 11 C dxy 114 1.720391 4 C dyy 535 1.683517 22 H s 426 1.628144 16 N s Vector 462 Occ=0.000000D+00 E= 5.375774D+00 MO Center= 4.2D-01, -6.7D-01, 1.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.132088 5 C s 310 -5.939041 12 N s 39 -5.458988 2 N s 281 4.075317 11 C s 426 -3.649575 16 N s 223 3.567804 9 C s 122 -3.182999 5 C s 269 2.849967 10 C dyy 277 -2.652718 11 C s 248 2.278308 10 C s Vector 463 Occ=0.000000D+00 E= 5.517139D+00 MO Center= -7.7D-01, -4.1D-01, -1.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.601102 2 N s 426 -8.318882 16 N s 223 5.659329 9 C s 196 3.876669 8 C py 225 -3.876152 9 C py 99 3.619007 4 C py 310 -3.574643 12 N s 254 -2.786741 10 C py 43 -2.388551 2 N s 281 -2.398855 11 C s Vector 464 Occ=0.000000D+00 E= 5.534286D+00 MO Center= 5.6D-01, 4.9D-01, 3.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 8.826872 12 N s 426 -7.872888 16 N s 253 -4.513714 10 C px 281 -3.717988 11 C s 194 3.662000 8 C s 39 -3.588393 2 N s 224 2.599041 9 C px 97 2.442838 4 C s 248 -2.430269 10 C s 196 2.364839 8 C py Vector 465 Occ=0.000000D+00 E= 5.586672D+00 MO Center= 4.3D-01, -3.4D-01, 2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.079101 7 C s 252 2.584187 10 C s 253 -2.439148 10 C px 126 -2.346486 5 C s 281 -2.119626 11 C s 97 2.038618 4 C s 54 1.930846 2 N dxy 225 1.923379 9 C py 196 -1.905103 8 C py 194 1.884239 8 C s Vector 466 Occ=0.000000D+00 E= 5.596643D+00 MO Center= 3.8D-01, -5.1D-02, 2.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 2.455354 12 N dxy 267 2.442300 10 C dxy 223 -2.090488 9 C s 112 -1.715637 4 C dxy 310 1.623633 12 N s 253 -1.486367 10 C px 128 1.458202 5 C py 252 1.235337 10 C s 54 -1.209962 2 N dxy 440 1.106366 16 N dxx Vector 467 Occ=0.000000D+00 E= 5.651677D+00 MO Center= -1.4D+00, 9.2D-01, -1.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 2.820006 16 N dxy 430 -2.516672 16 N s 196 2.446153 8 C py 281 -2.375192 11 C s 428 2.334325 16 N py 195 -2.277810 8 C px 54 1.996958 2 N dxy 209 -1.978839 8 C dxy 223 1.871112 9 C s 99 1.770761 4 C py Vector 468 Occ=0.000000D+00 E= 5.665974D+00 MO Center= 9.2D-01, -1.3D+00, 3.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.614757 10 C px 223 2.519091 9 C s 112 -2.038190 4 C dxy 311 2.041801 12 N px 252 -1.821851 10 C s 41 1.620011 2 N py 54 1.603016 2 N dxy 99 1.588892 4 C py 249 1.440932 10 C px 324 -1.432235 12 N dxx Vector 469 Occ=0.000000D+00 E= 5.779535D+00 MO Center= -1.6D-01, 1.3D+00, 2.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.538545 5 C s 267 3.694268 10 C dxy 209 3.186084 8 C dxy 225 -2.880429 9 C py 325 2.874328 12 N dxy 97 -2.815910 4 C s 238 2.776838 9 C dxy 122 -2.549406 5 C s 196 2.340573 8 C py 212 2.228792 8 C dyz Vector 470 Occ=0.000000D+00 E= 5.799947D+00 MO Center= 1.1D-01, -1.5D+00, 5.5D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.583842 5 C s 112 -4.436865 4 C dxy 267 -3.784694 10 C dxy 296 -3.699666 11 C dxy 325 -2.927496 12 N dxy 194 -2.670559 8 C s 122 -2.464200 5 C s 277 2.363110 11 C s 115 -2.101795 4 C dyz 281 -2.103998 11 C s Vector 471 Occ=0.000000D+00 E= 5.989007D+00 MO Center= 8.4D-01, 2.2D+00, 7.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 4.183533 9 C py 252 4.135765 10 C s 196 -3.531812 8 C py 426 2.587344 16 N s 223 -2.418790 9 C s 126 -2.314341 5 C s 401 -2.322478 15 O s 253 -2.124352 10 C px 546 2.100445 23 H s 254 1.977240 10 C py Vector 472 Occ=0.000000D+00 E= 6.239148D+00 MO Center= -1.5D-01, 2.2D+00, 4.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.423387 8 C s 223 -1.920003 9 C s 252 1.869855 10 C s 224 1.846348 9 C px 238 -1.816390 9 C dxy 426 1.654386 16 N s 195 1.514887 8 C px 196 -1.405666 8 C py 221 -1.383089 9 C py 395 -1.372828 15 O py Vector 473 Occ=0.000000D+00 E= 6.339265D+00 MO Center= -3.3D-01, 1.9D+00, 3.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 2.814646 8 C dxy 238 2.297578 9 C dxy 252 -2.211855 10 C s 430 -1.904833 16 N s 281 1.590712 11 C s 441 -1.582540 16 N dxy 210 1.531388 8 C dxz 223 1.509361 9 C s 424 -1.413782 16 N py 237 -1.365016 9 C dxx Vector 474 Occ=0.000000D+00 E= 6.375607D+00 MO Center= -1.6D-01, -1.6D+00, -2.0D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 2.230159 9 C dxy 269 2.196779 10 C dyy 112 -2.103611 4 C dxy 223 2.058505 9 C s 39 2.004734 2 N s 194 -2.013251 8 C s 126 1.922072 5 C s 277 -1.738796 11 C s 122 -1.655720 5 C s 209 1.585440 8 C dxy Vector 475 Occ=0.000000D+00 E= 6.396098D+00 MO Center= 1.8D+00, -9.6D-01, 6.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 269 2.244768 10 C dyy 327 -1.959294 12 N dyy 126 1.942914 5 C s 97 -1.521400 4 C s 310 1.413383 12 N s 307 -1.385755 12 N px 314 -1.391435 12 N s 43 1.321398 2 N s 238 1.254924 9 C dxy 366 1.252392 14 O py Vector 476 Occ=0.000000D+00 E= 6.479327D+00 MO Center= -1.7D+00, 1.9D+00, -1.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.855061 16 N px 481 1.742104 18 O px 488 1.428786 18 O s 440 -1.371815 16 N dxx 498 1.335116 18 O dxx 459 -1.151581 17 O s 223 1.016554 9 C s 196 -0.958660 8 C py 500 0.961225 18 O dxz 477 -0.925995 18 O px Vector 477 Occ=0.000000D+00 E= 6.508444D+00 MO Center= -8.3D-02, -1.6D+00, 6.9D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.498271 2 N px 98 -1.426524 4 C px 308 1.225770 12 N py 126 -1.156931 5 C s 325 1.157540 12 N dxy 14 -1.105364 1 O s 40 1.088200 2 N px 254 -1.075473 10 C py 282 -1.055216 11 C px 8 -1.031770 1 O py Vector 478 Occ=0.000000D+00 E= 6.523356D+00 MO Center= 1.8D+00, -1.0D+00, 5.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 1.980586 12 N py 325 1.934966 12 N dxy 254 -1.782182 10 C py 281 -1.746803 11 C s 126 1.401782 5 C s 312 1.250841 12 N py 337 1.221558 13 O py 267 1.151087 10 C dxy 343 -1.145781 13 O s 98 1.119034 4 C px Vector 479 Occ=0.000000D+00 E= 6.858695D+00 MO Center= -7.1D-01, -3.5D+00, -1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.170897 1 O dxz 22 0.829468 1 O dyz 223 0.621656 9 C s 26 -0.571022 1 O dxz 18 -0.558018 1 O dxx 80 -0.515561 3 O dyz 126 0.505087 5 C s 23 0.496084 1 O dzz 169 -0.451641 7 C s 28 -0.417447 1 O dyz Vector 480 Occ=0.000000D+00 E= 6.864275D+00 MO Center= 3.2D+00, -7.8D-01, 1.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 1.163785 14 O dxz 380 0.932909 14 O dyz 310 0.769815 12 N s 351 0.706032 13 O dyz 314 0.625867 12 N s 384 -0.575916 14 O dxz 97 0.490837 4 C s 349 -0.472734 13 O dxz 386 -0.451273 14 O dyz 376 -0.442205 14 O dxx Vector 481 Occ=0.000000D+00 E= 6.873336D+00 MO Center= -5.9D-01, 2.9D+00, 4.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.189801 17 O dxz 169 -0.693245 7 C s 407 0.687633 15 O dxz 126 0.621046 5 C s 471 -0.594439 17 O dxz 467 -0.583443 17 O dyz 409 -0.512628 15 O dyz 281 0.491669 11 C s 463 -0.448787 17 O dxx 133 -0.391695 5 C pz Vector 482 Occ=0.000000D+00 E= 6.893425D+00 MO Center= -5.3D-01, -1.3D+00, -1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.208642 3 O dyz 194 -0.797432 8 C s 349 -0.723280 13 O dxz 128 0.637846 5 C py 86 -0.622874 3 O dyz 546 0.536976 23 H s 22 0.498830 1 O dyz 254 -0.493223 10 C py 77 -0.478648 3 O dxy 314 0.460983 12 N s Vector 483 Occ=0.000000D+00 E= 6.896580D+00 MO Center= 1.7D+00, -4.7D-01, 5.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.746780 11 C s 349 1.128222 13 O dxz 80 0.887149 3 O dyz 169 0.790413 7 C s 546 -0.769062 23 H s 253 0.649114 10 C px 351 -0.637916 13 O dyz 252 -0.624231 10 C s 378 0.623314 14 O dxz 401 0.601523 15 O s Vector 484 Occ=0.000000D+00 E= 6.902439D+00 MO Center= -2.2D+00, 1.6D+00, -3.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.310817 7 C s 496 -1.221909 18 O dyz 223 1.089099 9 C s 252 -0.946097 10 C s 97 -0.777744 4 C s 130 -0.756161 5 C s 148 0.703930 6 H s 131 0.686921 5 C px 502 0.630797 18 O dyz 281 0.617651 11 C s Vector 485 Occ=0.000000D+00 E= 6.963657D+00 MO Center= 2.0D+00, -6.1D-01, 6.8D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -2.153019 12 N s 126 2.081053 5 C s 43 -1.552716 2 N s 252 1.445887 10 C s 257 0.983608 10 C px 535 0.904236 22 H s 169 -0.841353 7 C s 296 0.832846 11 C dxy 165 -0.765535 7 C s 194 0.688142 8 C s Vector 486 Occ=0.000000D+00 E= 6.971621D+00 MO Center= 5.7D-01, -2.4D+00, 2.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.270551 2 N s 281 2.259774 11 C s 253 1.637628 10 C px 194 -1.229340 8 C s 97 -1.172222 4 C s 314 -1.155715 12 N s 252 -1.102322 10 C s 254 1.016927 10 C py 310 -1.006471 12 N s 169 0.905472 7 C s Vector 487 Occ=0.000000D+00 E= 7.000594D+00 MO Center= 2.3D+00, -7.3D-01, 8.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.804316 11 C s 223 -2.335568 9 C s 128 1.539068 5 C py 97 -1.530488 4 C s 254 1.512478 10 C py 312 -1.500101 12 N py 43 1.270445 2 N s 98 -1.237213 4 C px 339 1.059105 13 O s 195 1.028816 8 C px Vector 488 Occ=0.000000D+00 E= 7.024450D+00 MO Center= -2.0D+00, 1.9D+00, -2.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -2.410213 9 C s 165 2.334753 7 C s 430 2.204319 16 N s 169 1.777847 7 C s 195 1.718575 8 C px 98 1.449972 4 C px 99 -1.346818 4 C py 129 1.309428 5 C pz 199 1.182527 8 C px 426 1.128479 16 N s Vector 489 Occ=0.000000D+00 E= 7.037554D+00 MO Center= -1.2D+00, -1.3D+00, -3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.936540 11 C s 98 -2.028800 4 C px 165 -1.774589 7 C s 254 1.696481 10 C py 196 -1.620248 8 C py 169 -1.608367 7 C s 194 1.349755 8 C s 129 -1.324205 5 C pz 41 -1.106892 2 N py 43 -1.063735 2 N s Vector 490 Occ=0.000000D+00 E= 7.042568D+00 MO Center= -1.7D+00, 1.6D+00, -1.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 2.455660 5 C py 223 2.045069 9 C s 194 -1.574919 8 C s 196 1.522847 8 C py 99 1.511676 4 C py 169 -1.459116 7 C s 225 -1.433604 9 C py 254 -1.357117 10 C py 430 -1.350221 16 N s 496 1.040640 18 O dyz Vector 491 Occ=0.000000D+00 E= 7.052309D+00 MO Center= -1.1D+00, -2.7D+00, -3.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.624595 5 C py 196 1.204436 8 C py 281 -1.208840 11 C s 254 -0.986624 10 C py 22 -0.957549 1 O dyz 194 -0.908284 8 C s 97 0.871265 4 C s 225 -0.777501 9 C py 169 0.722814 7 C s 129 0.679669 5 C pz Vector 492 Occ=0.000000D+00 E= 7.055626D+00 MO Center= 2.6D+00, -6.6D-01, 8.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 380 1.006189 14 O dyz 349 0.815040 13 O dxz 351 0.792347 13 O dyz 386 -0.727781 14 O dyz 328 -0.708421 12 N dyz 378 -0.710928 14 O dxz 357 -0.575626 13 O dyz 355 -0.565929 13 O dxz 281 0.542999 11 C s 252 0.518809 10 C s Vector 493 Occ=0.000000D+00 E= 7.074704D+00 MO Center= -1.3D+00, 2.4D+00, 1.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 -0.913625 18 O dxz 467 0.907090 17 O dyz 169 0.720112 7 C s 409 -0.610818 15 O dyz 473 -0.596658 17 O dyz 500 0.599324 18 O dxz 165 0.547484 7 C s 197 0.517823 8 C pz 429 -0.505636 16 N pz 497 -0.454396 18 O dzz Vector 494 Occ=0.000000D+00 E= 7.086338D+00 MO Center= -8.6D-01, -2.5D+00, -2.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.972453 7 C s 78 0.948811 3 O dxz 22 0.826102 1 O dyz 223 -0.781342 9 C s 281 0.729059 11 C s 84 -0.637428 3 O dxz 20 -0.630344 1 O dxz 165 -0.605534 7 C s 133 -0.584137 5 C pz 28 -0.553867 1 O dyz Vector 495 Occ=0.000000D+00 E= 7.100068D+00 MO Center= 1.7D+00, 1.4D+00, 9.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.640614 11 C s 254 1.801994 10 C py 223 -1.348657 9 C s 409 -1.013228 15 O dyz 283 0.940131 11 C py 97 -0.903160 4 C s 43 -0.759011 2 N s 312 -0.726291 12 N py 351 0.726603 13 O dyz 415 0.722951 15 O dyz Vector 496 Occ=0.000000D+00 E= 7.100279D+00 MO Center= 1.8D+00, 3.3D-01, 7.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 1.422191 10 C py 223 -1.157857 9 C s 351 0.932463 13 O dyz 380 -0.906899 14 O dyz 126 0.898104 5 C s 169 0.809129 7 C s 225 0.684011 9 C py 224 -0.661298 9 C px 281 0.640740 11 C s 357 -0.630475 13 O dyz Vector 497 Occ=0.000000D+00 E= 7.111234D+00 MO Center= -2.4D-01, 2.4D+00, 4.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 1.000227 15 O dxz 465 -0.741094 17 O dxz 413 -0.688364 15 O dxz 409 -0.676387 15 O dyz 494 0.665794 18 O dxz 223 0.529887 9 C s 500 -0.511691 18 O dxz 471 0.471147 17 O dxz 415 0.459064 15 O dyz 442 -0.420302 16 N dxz Vector 498 Occ=0.000000D+00 E= 7.178703D+00 MO Center= 1.4D+00, -1.3D+00, 4.6D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.044078 5 C py 312 0.854272 12 N py 77 -0.781769 3 O dxy 254 -0.783852 10 C py 195 0.670006 8 C px 224 0.642046 9 C px 165 0.617706 7 C s 252 0.592205 10 C s 350 -0.587173 13 O dyy 98 -0.581043 4 C px Vector 499 Occ=0.000000D+00 E= 7.188687D+00 MO Center= 4.4D-01, -1.8D+00, 1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.836550 11 C s 97 -1.592081 4 C s 283 1.164566 11 C py 126 1.143479 5 C s 252 -1.020986 10 C s 99 -1.000436 4 C py 196 -1.005200 8 C py 77 0.992972 3 O dxy 296 -0.931939 11 C dxy 128 -0.914387 5 C py Vector 500 Occ=0.000000D+00 E= 7.204182D+00 MO Center= -1.6D+00, 2.5D+00, 7.7D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.765887 8 C s 493 1.296138 18 O dxy 128 -1.174215 5 C py 464 -1.098182 17 O dxy 281 -0.978099 11 C s 499 -0.963273 18 O dxy 470 0.847808 17 O dxy 224 0.829445 9 C px 455 -0.783080 17 O s 98 0.713043 4 C px Vector 501 Occ=0.000000D+00 E= 7.267008D+00 MO Center= -8.3D-01, 2.7D+00, 3.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.315077 16 N s 455 -2.010690 17 O s 238 1.157363 9 C dxy 195 1.148226 8 C px 223 -0.936669 9 C s 126 0.911642 5 C s 43 0.834974 2 N s 314 0.818243 12 N s 209 0.805941 8 C dxy 474 0.806753 17 O dzz Vector 502 Occ=0.000000D+00 E= 7.315713D+00 MO Center= 7.5D-01, -7.5D-01, 3.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.344683 2 N s 310 1.887856 12 N s 169 1.615015 7 C s 43 1.586415 2 N s 99 1.512541 4 C py 311 -1.515529 12 N px 41 1.493117 2 N py 281 -1.405107 11 C s 430 1.408565 16 N s 253 -1.275606 10 C px Vector 503 Occ=0.000000D+00 E= 7.351550D+00 MO Center= 1.8D-01, -1.6D+00, 1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.484484 2 N s 310 -3.330167 12 N s 223 2.940898 9 C s 97 -2.877601 4 C s 99 2.859051 4 C py 253 2.277127 10 C px 41 1.992674 2 N py 43 1.958146 2 N s 252 1.790724 10 C s 282 -1.733637 11 C px Vector 504 Occ=0.000000D+00 E= 7.356782D+00 MO Center= -1.7D-01, 2.0D+00, 3.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 3.569495 12 N s 430 -3.473074 16 N s 426 -3.434282 16 N s 194 3.062860 8 C s 253 -2.655337 10 C px 281 -2.645740 11 C s 397 -2.224930 15 O s 428 2.108404 16 N py 196 1.722409 8 C py 195 -1.702420 8 C px Vector 505 Occ=0.000000D+00 E= 7.485758D+00 MO Center= 5.3D-01, 1.9D+00, 6.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.059821 15 O s 426 -4.742414 16 N s 225 -4.657089 9 C py 252 -4.449216 10 C s 196 3.573451 8 C py 398 -2.470343 15 O px 219 -2.413328 9 C s 223 2.312855 9 C s 240 -2.293692 9 C dyy 126 2.253189 5 C s Vector 506 Occ=0.000000D+00 E= 7.513279D+00 MO Center= 5.2D-01, 1.5D+00, 5.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 4.968288 15 O s 223 3.971198 9 C s 225 -3.909447 9 C py 126 3.636688 5 C s 281 3.302747 11 C s 253 3.160074 10 C px 194 -2.957812 8 C s 252 -2.861557 10 C s 196 2.787841 8 C py 219 -2.156272 9 C s Vector 507 Occ=0.000000D+00 E= 7.521641D+00 MO Center= -8.0D-01, -2.0D+00, -2.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.335544 2 N s 68 3.065500 3 O s 10 2.270029 1 O s 281 -2.269084 11 C s 368 1.995979 14 O s 484 -1.546258 18 O s 312 1.515280 12 N py 69 1.495873 3 O px 41 1.465370 2 N py 35 -1.369087 2 N s Vector 508 Occ=0.000000D+00 E= 7.528728D+00 MO Center= 1.4D+00, -4.2D-01, 5.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 3.346814 14 O s 314 2.295594 12 N s 484 -1.851457 18 O s 430 -1.711693 16 N s 10 -1.685359 1 O s 370 1.596841 14 O py 311 -1.557968 12 N px 253 -1.483470 10 C px 43 -1.473333 2 N s 281 -1.371841 11 C s Vector 509 Occ=0.000000D+00 E= 7.548102D+00 MO Center= 1.1D+00, 4.2D-01, 6.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 3.622796 13 O s 312 -3.305637 12 N py 254 3.254989 10 C py 455 -3.048416 17 O s 10 2.767964 1 O s 368 -2.723906 14 O s 225 2.077939 9 C py 196 -1.939065 8 C py 223 -1.687566 9 C s 98 1.560561 4 C px Vector 510 Occ=0.000000D+00 E= 7.573207D+00 MO Center= 1.5D-01, -7.7D-01, 1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.216355 9 C s 281 -4.791179 11 C s 68 -3.788946 3 O s 312 3.427869 12 N py 339 -3.344242 13 O s 10 3.273123 1 O s 98 3.259805 4 C px 40 -2.989966 2 N px 254 -2.862684 10 C py 368 2.832937 14 O s Vector 511 Occ=0.000000D+00 E= 7.582761D+00 MO Center= -1.4D+00, 4.4D-01, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.318136 5 C s 223 -4.719744 9 C s 484 -4.209737 18 O s 455 4.146386 17 O s 195 3.824828 8 C px 98 3.738053 4 C px 427 -3.670717 16 N px 281 -3.585792 11 C s 10 3.545472 1 O s 68 -3.147912 3 O s Vector 512 Occ=0.000000D+00 E= 7.666101D+00 MO Center= -2.4D-02, 2.6D+00, 5.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -2.894233 16 N s 484 -2.845728 18 O s 194 2.796027 8 C s 427 -2.296996 16 N px 126 2.124085 5 C s 196 1.850269 8 C py 238 1.857574 9 C dxy 223 -1.790850 9 C s 455 1.710331 17 O s 209 1.548241 8 C dxy Vector 513 Occ=0.000000D+00 E= 7.693692D+00 MO Center= 9.9D-01, 2.3D+00, 8.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.241494 9 C px 195 2.690371 8 C px 399 2.408878 15 O py 412 -2.369813 15 O dxy 401 -2.349252 15 O s 545 -2.243605 23 H s 194 1.952836 8 C s 551 -1.808339 23 H px 406 1.783592 15 O dxy 254 -1.745217 10 C py Vector 514 Occ=0.000000D+00 E= 8.769943D+00 MO Center= 6.9D-01, -4.7D-01, 2.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.426841 11 C s 252 3.628952 10 C s 248 3.458977 10 C s 97 3.424702 4 C s 219 2.953608 9 C s 314 -2.712444 12 N s 281 2.363737 11 C s 93 2.281065 4 C s 223 2.237311 9 C s 169 2.114223 7 C s Vector 515 Occ=0.000000D+00 E= 8.809909D+00 MO Center= 1.6D-01, 2.7D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.200487 9 C s 194 4.050582 8 C s 223 3.403183 9 C s 97 -3.085599 4 C s 190 2.937058 8 C s 277 -2.771237 11 C s 93 -2.604508 4 C s 430 -2.327127 16 N s 43 2.256057 2 N s 236 -2.094448 9 C dzz Vector 516 Occ=0.000000D+00 E= 8.939605D+00 MO Center= -1.8D-01, 8.5D-03, -4.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.550819 10 C s 165 5.162493 7 C s 194 -3.725596 8 C s 97 -3.186682 4 C s 248 3.186210 10 C s 190 -3.130390 8 C s 169 2.868303 7 C s 161 2.777121 7 C s 126 -2.723489 5 C s 430 2.687245 16 N s Vector 517 Occ=0.000000D+00 E= 8.972694D+00 MO Center= -7.3D-01, -7.5D-02, -1.3D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.919931 7 C s 126 -5.725512 5 C s 169 5.648520 7 C s 161 3.974301 7 C s 252 -3.630983 10 C s 130 -2.497334 5 C s 173 -2.344172 7 C dxx 176 -2.341732 7 C dyy 179 -2.341845 7 C dxx 182 -2.352533 7 C dyy Vector 518 Occ=0.000000D+00 E= 9.011933D+00 MO Center= -1.2D+00, -7.0D-02, -1.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.709329 5 C s 122 4.246548 5 C s 169 4.173469 7 C s 161 3.404638 7 C s 140 -3.010702 5 C dxx 143 -2.958585 5 C dyy 145 -2.869962 5 C dzz 139 -2.761465 5 C dzz 134 -2.716580 5 C dxx 137 -2.705898 5 C dyy Vector 519 Occ=0.000000D+00 E= 9.038198D+00 MO Center= -4.2D-02, 2.1D-01, 7.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.442537 8 C s 223 -7.031084 9 C s 97 -4.502964 4 C s 281 3.588746 11 C s 190 2.947251 8 C s 252 2.656689 10 C s 93 -2.629219 4 C s 219 -2.630473 9 C s 126 -2.306560 5 C s 277 2.175358 11 C s Vector 520 Occ=0.000000D+00 E= 9.137611D+00 MO Center= 3.5D-01, -5.9D-01, 1.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.937841 11 C s 97 7.368770 4 C s 252 6.913614 10 C s 223 -5.417155 9 C s 126 -5.010088 5 C s 194 4.581243 8 C s 277 -3.093895 11 C s 93 2.428294 4 C s 248 2.258727 10 C s 300 1.858687 11 C dzz Vector 521 Occ=0.000000D+00 E= 1.283877D+01 MO Center= 7.1D-01, -1.2D+00, 2.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 -5.307162 12 N s 39 5.239144 2 N s 35 4.661479 2 N s 306 -4.667510 12 N s 52 -2.238192 2 N dzz 318 2.245779 12 N dxx 323 2.248253 12 N dzz 47 -2.226478 2 N dxx 50 -2.236073 2 N dyy 321 2.224899 12 N dyy Vector 522 Occ=0.000000D+00 E= 1.285186D+01 MO Center= 7.1D-01, -5.6D-01, 3.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.456084 12 N s 306 4.698099 12 N s 39 4.472053 2 N s 35 3.867461 2 N s 426 -3.231324 16 N s 422 -2.783638 16 N s 318 -2.274675 12 N dxx 323 -2.277643 12 N dzz 321 -2.257053 12 N dyy 327 -1.932799 12 N dyy Vector 523 Occ=0.000000D+00 E= 1.287978D+01 MO Center= -1.3D+00, 1.2D+00, -9.0D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.417629 16 N s 422 5.805599 16 N s 39 3.741680 2 N s 437 -2.862869 16 N dyy 439 -2.866538 16 N dzz 35 2.844368 2 N s 434 -2.854977 16 N dxx 440 -2.489769 16 N dxx 445 -2.500260 16 N dzz 443 -2.457796 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.792809D+01 MO Center= 8.7D-01, -8.0D-01, 4.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -5.043594 12 N s 43 4.886412 2 N s 364 -3.467342 14 O s 339 -3.376989 13 O s 64 3.352345 3 O s 335 -3.353266 13 O s 6 3.275562 1 O s 368 -3.275088 14 O s 10 3.245787 1 O s 343 3.261617 13 O s Vector 525 Occ=0.000000D+00 E= 1.795271D+01 MO Center= -6.3D-01, 2.2D+00, 3.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.238538 16 N s 451 4.979657 17 O s 455 4.912607 17 O s 459 -4.282742 17 O s 480 3.967204 18 O s 484 3.811733 18 O s 314 -3.678527 12 N s 488 -3.540841 18 O s 223 -2.639625 9 C s 397 -2.577141 15 O s Vector 526 Occ=0.000000D+00 E= 1.796476D+01 MO Center= 5.2D-01, -1.8D+00, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.082678 2 N s 314 5.628695 12 N s 64 4.080512 3 O s 68 4.023324 3 O s 6 3.967635 1 O s 10 3.963358 1 O s 14 -3.855914 1 O s 335 3.547298 13 O s 339 3.536385 13 O s 72 -3.473792 3 O s Vector 527 Occ=0.000000D+00 E= 1.802990D+01 MO Center= 1.2D-01, 1.9D+00, 5.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.490275 15 O s 393 5.727888 15 O s 430 5.304420 16 N s 488 -4.605448 18 O s 484 4.315549 18 O s 480 4.025383 18 O s 223 3.732110 9 C s 314 3.010291 12 N s 252 -2.681694 10 C s 405 -2.604419 15 O dxx Vector 528 Occ=0.000000D+00 E= 1.814368D+01 MO Center= 1.1D+00, -1.5D+00, 3.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.736368 1 O s 343 -5.596254 13 O s 372 5.495834 14 O s 72 -4.901894 3 O s 316 4.514109 12 N py 10 -4.346811 1 O s 339 4.331978 13 O s 368 -4.351577 14 O s 68 3.899307 3 O s 335 3.812211 13 O s Vector 529 Occ=0.000000D+00 E= 1.815493D+01 MO Center= 4.7D-01, -1.3D+00, 2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -5.886136 3 O s 14 5.673315 1 O s 343 5.407896 13 O s 372 -5.308590 14 O s 316 -4.762018 12 N py 68 4.483180 3 O s 10 -4.344454 1 O s 44 -4.188196 2 N px 339 -4.010545 13 O s 368 3.953757 14 O s Vector 530 Occ=0.000000D+00 E= 1.818419D+01 MO Center= -1.3D+00, 2.3D+00, 1.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.022570 17 O s 488 -6.719314 18 O s 455 -6.187302 17 O s 484 5.349352 18 O s 451 -4.879036 17 O s 480 4.283846 18 O s 431 -4.241217 16 N px 432 -3.654824 16 N py 397 -2.765788 15 O s 72 -2.603580 3 O s Vector 531 Occ=0.000000D+00 E= 3.554448D+01 MO Center= -1.1D+00, -7.2D-02, -2.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.666731 7 C s 169 5.766066 7 C s 161 5.275887 7 C s 157 -4.292097 7 C s 126 3.315734 5 C s 184 -2.947122 7 C dzz 182 -2.844664 7 C dyy 133 2.752451 5 C pz 179 -2.762015 7 C dxx 178 -2.653433 7 C dzz Vector 532 Occ=0.000000D+00 E= 3.569855D+01 MO Center= 3.7D-01, -3.5D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.464254 11 C s 194 4.149286 8 C s 97 4.040803 4 C s 252 3.835603 10 C s 126 3.756879 5 C s 169 3.299059 7 C s 219 3.029349 9 C s 273 -2.680612 11 C s 281 2.617550 11 C s 314 -2.185087 12 N s Vector 533 Occ=0.000000D+00 E= 3.615502D+01 MO Center= 4.0D-01, -2.3D-02, 2.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.176536 9 C s 277 -3.966787 11 C s 223 3.291530 9 C s 281 -3.280495 11 C s 215 -2.879269 9 C s 194 2.842380 8 C s 273 2.735312 11 C s 97 -2.390895 4 C s 190 2.215109 8 C s 237 -2.098245 9 C dxx Vector 534 Occ=0.000000D+00 E= 3.625189D+01 MO Center= -7.5D-03, 3.0D-01, -8.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.989937 10 C s 194 -6.067656 8 C s 126 4.170498 5 C s 165 -3.893595 7 C s 281 -3.450093 11 C s 190 -3.191693 8 C s 248 3.128433 10 C s 314 -3.104540 12 N s 186 2.816122 8 C s 244 -2.769891 10 C s Vector 535 Occ=0.000000D+00 E= 3.634827D+01 MO Center= -1.4D-01, -4.1D-01, -5.1D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.141339 4 C s 223 5.288686 9 C s 194 -4.852212 8 C s 252 -3.909304 10 C s 93 3.729438 4 C s 281 -3.321213 11 C s 89 -3.260371 4 C s 43 -3.065380 2 N s 114 -2.840119 4 C dyy 116 -2.347213 4 C dzz Vector 536 Occ=0.000000D+00 E= 3.669027D+01 MO Center= -1.7D-01, -9.8D-02, -2.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.272403 5 C s 252 -5.127206 10 C s 122 4.356361 5 C s 223 4.122746 9 C s 281 3.869539 11 C s 248 -3.819194 10 C s 165 -3.460178 7 C s 118 -3.372633 5 C s 97 -3.345168 4 C s 194 -3.218735 8 C s Vector 537 Occ=0.000000D+00 E= 3.684797D+01 MO Center= -2.6D-01, -6.6D-02, -1.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.426737 5 C s 97 4.062145 4 C s 194 3.837733 8 C s 165 -3.419437 7 C s 223 -3.171183 9 C s 93 3.135104 4 C s 281 -3.028351 11 C s 190 2.998444 8 C s 219 -2.822802 9 C s 43 -2.590223 2 N s Vector 538 Occ=0.000000D+00 E= 5.106905D+01 MO Center= -4.8D-03, -1.4D+00, 2.6D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.648418 2 N s 310 -4.649164 12 N s 35 4.184388 2 N s 31 -3.496941 2 N s 306 -2.979628 12 N s 302 2.468820 12 N s 426 -2.431388 16 N s 58 -2.191879 2 N dzz 56 -2.160275 2 N dyy 53 -2.137945 2 N dxx Vector 539 Occ=0.000000D+00 E= 5.113209D+01 MO Center= 7.2D-01, 7.1D-01, 4.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.334462 12 N s 426 -5.832124 16 N s 306 3.851928 12 N s 422 -3.399354 16 N s 302 -3.235701 12 N s 418 2.929800 16 N s 39 2.103240 2 N s 329 -2.054845 12 N dzz 324 -2.029912 12 N dxx 327 -1.974389 12 N dyy Vector 540 Occ=0.000000D+00 E= 5.140029D+01 MO Center= -6.0D-01, 1.5D-01, 8.3D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.831352 16 N s 39 5.748735 2 N s 310 3.752437 12 N s 422 3.605256 16 N s 418 -3.144618 16 N s 35 3.007409 2 N s 31 -2.619156 2 N s 306 2.349549 12 N s 440 -2.091574 16 N dxx 445 -2.096911 16 N dzz Vector 541 Occ=0.000000D+00 E= 6.771921D+01 MO Center= 1.2D+00, -1.4D+00, 4.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.886749 12 N s 43 -6.131753 2 N s 368 4.022413 14 O s 343 -3.936654 13 O s 339 3.671539 13 O s 10 -3.582581 1 O s 372 -3.390866 14 O s 68 -3.335420 3 O s 72 3.328413 3 O s 14 3.179955 1 O s Vector 542 Occ=0.000000D+00 E= 6.784338D+01 MO Center= -6.0D-02, 8.6D-01, 2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -6.231775 16 N s 314 5.717987 12 N s 43 4.123901 2 N s 455 -3.897946 17 O s 459 3.757852 17 O s 484 -3.110802 18 O s 343 -3.084731 13 O s 339 3.002633 13 O s 488 2.975213 18 O s 68 2.769822 3 O s Vector 543 Occ=0.000000D+00 E= 6.789835D+01 MO Center= -4.6D-01, 5.2D-02, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.830084 16 N s 43 6.652834 2 N s 314 4.136181 12 N s 459 -3.761459 17 O s 455 3.717267 17 O s 14 -3.652895 1 O s 10 3.532678 1 O s 484 2.985788 18 O s 68 2.896668 3 O s 488 -2.896372 18 O s Vector 544 Occ=0.000000D+00 E= 6.824030D+01 MO Center= -2.9D-01, 2.1D+00, 3.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -6.635840 18 O s 397 6.410834 15 O s 484 5.339220 18 O s 430 4.632736 16 N s 223 4.397593 9 C s 393 3.716792 15 O s 389 -3.281974 15 O s 431 -3.199616 16 N px 480 3.158876 18 O s 252 -2.984488 10 C s Vector 545 Occ=0.000000D+00 E= 6.848488D+01 MO Center= 1.9D+00, -8.6D-01, 6.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 7.474425 13 O s 372 -7.367744 14 O s 316 -6.265775 12 N py 368 5.264014 14 O s 339 -5.233166 13 O s 14 -5.023285 1 O s 72 3.919801 3 O s 10 3.487730 1 O s 335 -3.045558 13 O s 364 3.012252 14 O s Vector 546 Occ=0.000000D+00 E= 6.855574D+01 MO Center= -2.4D-01, -2.2D+00, -7.1D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -7.997185 3 O s 14 7.845381 1 O s 44 -5.717956 2 N px 68 5.651237 3 O s 10 -5.438504 1 O s 343 4.931848 13 O s 372 -4.836500 14 O s 316 -4.483334 12 N py 339 -3.353451 13 O s 368 3.272195 14 O s Vector 547 Occ=0.000000D+00 E= 6.879353D+01 MO Center= -8.3D-01, 2.5D+00, 3.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.121115 17 O s 488 -6.656854 18 O s 455 -6.592088 17 O s 484 4.779264 18 O s 397 -4.666956 15 O s 431 -4.496170 16 N px 432 -4.220054 16 N py 451 -3.374804 17 O s 447 3.018527 17 O s 433 -2.819701 16 N pz center of mass -------------- x = 0.04559621 y = 0.00874368 z = 0.05236422 moments of inertia (a.u.) ------------------ 4060.771578363319 6.065234049431 -1057.276789774670 6.065234049431 3651.623372394540 -339.067570538479 -1057.276789774670 -339.067570538479 6386.228568869826 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 -0.300046 -0.906040 -0.906040 1.512034 1 0 1 0 0.296686 -0.602556 -0.602556 1.501797 1 0 0 1 -0.603885 -0.166055 -0.166055 -0.271776 2 2 0 0 -106.852503 -812.361440 -812.361440 1517.870377 2 1 1 0 0.697352 2.879607 2.879607 -5.061862 2 1 0 1 -10.128901 -279.915291 -279.915291 549.701681 2 0 2 0 -107.468330 -916.675760 -916.675760 1725.883191 2 0 1 1 -2.426785 -87.431283 -87.431283 172.435781 2 0 0 2 -75.613030 -223.572839 -223.572839 371.532648 Line search: step= 1.00 grad=-4.2D-06 hess= 1.8D-06 energy= -961.313361 mode=accept new step= 1.00 predicted energy= -961.313361 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 16 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.52991133 -3.67241096 -0.08713349 2 N 7.0000 -1.13740621 -2.64168799 -0.41668404 3 O 8.0000 -2.28899927 -2.66500023 -0.88571158 4 C 6.0000 -0.51721954 -1.36641002 -0.26063422 5 C 6.0000 -1.26101499 -0.15135843 -0.74219978 6 H 1.0000 -2.30647315 -0.23121277 -0.45094295 7 C 6.0000 -1.22101668 -0.03678490 -2.28598705 8 C 6.0000 -0.68111748 1.07943760 -0.08017692 9 C 6.0000 0.63306500 1.13849883 0.44189407 10 C 6.0000 1.38122334 -0.07419244 0.50557813 11 C 6.0000 0.73486339 -1.30385880 0.25555424 12 N 7.0000 2.74192472 -0.12022274 0.93344537 13 O 8.0000 3.39165724 0.92770317 1.01681476 14 O 8.0000 3.23723416 -1.23515044 1.18539743 15 O 8.0000 1.12112733 2.26423695 0.91774510 16 N 7.0000 -1.48876021 2.19786996 -0.04977992 17 O 8.0000 -1.04719049 3.30618666 0.44028097 18 O 8.0000 -2.64585366 2.14621763 -0.50021390 19 H 1.0000 -1.68361446 -0.91235763 -2.73824997 20 H 1.0000 -0.18995302 0.03615491 -2.63459975 21 H 1.0000 -1.76541711 0.84922422 -2.60828941 22 H 1.0000 1.26035118 -2.21219369 0.49889951 23 H 1.0000 0.35772229 2.92713408 0.81888987 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1268.7805192089 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.5120335522 1.5017972958 -0.2717758502 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94626E-07 Largest S eigenvalue : 5.58475E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.95D-07 9.98D-07 1.18D-06 1.68D-06 3.89D-06 5.58D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 22445.5 Time prior to 1st pass: 22445.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.3133616789 -2.23D+03 6.43D-06 2.41D-06 22534.2 d= 0,ls=0.0,diis 2 -961.3133600537 1.63D-06 4.75D-06 1.91D-05 22622.6 d= 0,ls=0.0,diis 3 -961.3133619104 -1.86D-06 4.87D-07 1.39D-07 22713.6 d= 0,ls=0.0,diis 4 -961.3133619224 -1.19D-08 1.71D-07 1.76D-08 22802.4 Total DFT energy = -961.313361922388 One electron energy = -3851.731196200999 Coulomb energy = 1742.876605218345 Exchange-Corr. energy = -121.239290148616 Nuclear repulsion energy = 1268.780519208882 Numeric. integr. density = 126.000001759946 Total iterative time = 356.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.906057D+01 MO Center= 1.1D+00, 2.3D+00, 9.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552722 15 O s 389 0.463102 15 O s 397 0.048047 15 O s 223 0.029931 9 C s Vector 2 Occ=2.000000D+00 E=-1.904073D+01 MO Center= -2.3D+00, -2.7D+00, -8.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552702 3 O s 60 0.463230 3 O s 72 -0.059025 3 O s 68 0.045782 3 O s 43 0.039258 2 N s 44 -0.030286 2 N px Vector 3 Occ=2.000000D+00 E=-1.903974D+01 MO Center= -1.0D+00, 3.3D+00, 4.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552717 17 O s 447 0.463194 17 O s 459 -0.060568 17 O s 455 0.047746 17 O s 430 0.045320 16 N s Vector 4 Occ=2.000000D+00 E=-1.903734D+01 MO Center= -5.3D-01, -3.7D+00, -8.7D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552702 1 O s 2 0.463233 1 O s 14 -0.060799 1 O s 10 0.045971 1 O s 43 0.045569 2 N s Vector 5 Occ=2.000000D+00 E=-1.903674D+01 MO Center= -2.6D+00, 2.1D+00, -5.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552707 18 O s 476 0.463214 18 O s 488 -0.060127 18 O s 484 0.046836 18 O s 430 0.043702 16 N s 431 -0.028863 16 N px Vector 6 Occ=2.000000D+00 E=-1.903388D+01 MO Center= 3.4D+00, 9.3D-01, 1.0D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552695 13 O s 331 0.463241 13 O s 343 -0.059887 13 O s 339 0.045117 13 O s 314 0.042312 12 N s 316 0.032989 12 N py Vector 7 Occ=2.000000D+00 E=-1.903174D+01 MO Center= 3.2D+00, -1.2D+00, 1.2D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552698 14 O s 360 0.463240 14 O s 372 -0.057098 14 O s 368 0.045213 14 O s 314 0.041857 12 N s 316 -0.030231 12 N py Vector 8 Occ=2.000000D+00 E=-1.443411D+01 MO Center= -1.1D+00, -2.6D+00, -4.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559278 2 N s 31 0.457657 2 N s 39 0.054294 2 N s Vector 9 Occ=2.000000D+00 E=-1.443280D+01 MO Center= 2.7D+00, -1.2D-01, 9.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559283 12 N s 302 0.457663 12 N s 310 0.052083 12 N s Vector 10 Occ=2.000000D+00 E=-1.442942D+01 MO Center= -1.5D+00, 2.2D+00, -5.0D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559285 16 N s 418 0.457626 16 N s 426 0.054959 16 N s Vector 11 Occ=2.000000D+00 E=-1.018305D+01 MO Center= 6.3D-01, 1.1D+00, 4.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565317 9 C s 215 0.452709 9 C s 219 0.038535 9 C s 223 0.033251 9 C s Vector 12 Occ=2.000000D+00 E=-1.012285D+01 MO Center= 1.4D+00, -7.4D-02, 5.1D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.565164 10 C s 244 0.452386 10 C s 252 0.059793 10 C s 248 0.033610 10 C s 314 -0.030922 12 N s Vector 13 Occ=2.000000D+00 E=-1.012210D+01 MO Center= -6.8D-01, 1.1D+00, -8.0D-02, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565212 8 C s 186 0.452421 8 C s 194 0.059345 8 C s 190 0.031343 8 C s Vector 14 Occ=2.000000D+00 E=-1.011963D+01 MO Center= -5.2D-01, -1.4D+00, -2.6D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565054 4 C s 89 0.452306 4 C s 97 0.063598 4 C s 43 -0.032282 2 N s 93 0.031486 4 C s Vector 15 Occ=2.000000D+00 E=-1.010467D+01 MO Center= 7.3D-01, -1.3D+00, 2.6D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564916 11 C s 273 0.452420 11 C s 277 0.041072 11 C s 281 0.031861 11 C s Vector 16 Occ=2.000000D+00 E=-1.010358D+01 MO Center= -1.3D+00, -1.5D-01, -7.4D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565305 5 C s 118 0.452492 5 C s 126 0.038938 5 C s 122 0.036806 5 C s 165 -0.025547 7 C s Vector 17 Occ=2.000000D+00 E=-1.006748D+01 MO Center= -1.2D+00, -3.7D-02, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565199 7 C s 157 0.452923 7 C s 165 0.064590 7 C s 161 0.031095 7 C s 169 0.028227 7 C s Vector 18 Occ=2.000000D+00 E=-1.103641D+00 MO Center= -1.3D+00, -2.9D+00, -4.5D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.393019 2 N s 64 0.265067 3 O s 6 0.261408 1 O s 10 0.157867 1 O s 39 0.156777 2 N s 68 0.155892 3 O s 31 -0.139798 2 N s 43 0.106248 2 N s 30 -0.092527 2 N s 60 -0.091041 3 O s Vector 19 Occ=2.000000D+00 E=-1.100520D+00 MO Center= 3.0D+00, -1.0D-01, 1.0D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.391919 12 N s 335 0.268088 13 O s 364 0.255209 14 O s 310 0.163702 12 N s 339 0.155970 13 O s 368 0.151668 14 O s 302 -0.139789 12 N s 314 0.099645 12 N s 301 -0.092531 12 N s 331 -0.091989 13 O s Vector 20 Occ=2.000000D+00 E=-1.094331D+00 MO Center= -1.6D+00, 2.4D+00, -5.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.387587 16 N s 480 0.274747 18 O s 451 0.243810 17 O s 484 0.170659 18 O s 426 0.165830 16 N s 455 0.141406 17 O s 418 -0.137811 16 N s 430 0.115978 16 N s 476 -0.094860 18 O s 417 -0.091079 16 N s Vector 21 Occ=2.000000D+00 E=-9.854498D-01 MO Center= 7.6D-01, 2.1D+00, 7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.476872 15 O s 397 0.333347 15 O s 389 -0.162509 15 O s 219 0.159451 9 C s 223 0.150365 9 C s 388 -0.105248 15 O s 480 -0.102370 18 O s 252 -0.096112 10 C s 225 -0.094975 9 C py 484 -0.077469 18 O s Vector 22 Occ=2.000000D+00 E=-9.283351D-01 MO Center= -1.3D+00, -3.0D+00, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.357268 1 O s 64 -0.355394 3 O s 10 0.269724 1 O s 68 -0.268043 3 O s 36 0.166248 2 N px 2 -0.122482 1 O s 60 0.121683 3 O s 32 0.115976 2 N px 37 -0.096285 2 N py 1 -0.079317 1 O s Vector 23 Occ=2.000000D+00 E=-9.235287D-01 MO Center= 3.0D+00, -1.1D-01, 1.0D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 364 -0.355320 14 O s 335 0.350139 13 O s 368 -0.263012 14 O s 339 0.256319 13 O s 308 0.204118 12 N py 304 0.142803 12 N py 360 0.121564 14 O s 331 -0.119549 13 O s 359 0.078723 14 O s 330 -0.077441 13 O s Vector 24 Occ=2.000000D+00 E=-9.149757D-01 MO Center= -1.4D+00, 2.5D+00, 8.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.376067 17 O s 480 -0.319952 18 O s 455 0.283584 17 O s 484 -0.247435 18 O s 423 0.138569 16 N px 447 -0.128183 17 O s 393 -0.118910 15 O s 476 0.109636 18 O s 424 0.101404 16 N py 419 0.096002 16 N px Vector 25 Occ=2.000000D+00 E=-7.903551D-01 MO Center= -5.9D-02, -1.9D-01, -3.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.221670 4 C s 248 0.196569 10 C s 277 0.197476 11 C s 190 0.195216 8 C s 122 0.175279 5 C s 219 0.133879 9 C s 393 -0.102537 15 O s 89 -0.081597 4 C s 252 0.078634 10 C s 397 -0.078415 15 O s Vector 26 Occ=2.000000D+00 E=-7.338128D-01 MO Center= -1.5D-01, 7.0D-01, 9.2D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.261241 8 C s 248 -0.199376 10 C s 430 -0.170195 16 N s 277 -0.163238 11 C s 422 0.141813 16 N s 480 -0.137445 18 O s 451 -0.134816 17 O s 424 -0.124774 16 N py 484 -0.117700 18 O s 194 0.113236 8 C s Vector 27 Occ=2.000000D+00 E=-7.211263D-01 MO Center= 1.5D-01, -7.1D-01, 2.9D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.253387 4 C s 248 -0.211272 10 C s 43 -0.155887 2 N s 219 -0.148231 9 C s 314 0.126366 12 N s 37 0.123792 2 N py 252 -0.122425 10 C s 35 0.119231 2 N s 64 -0.118664 3 O s 6 -0.109229 1 O s Vector 28 Occ=2.000000D+00 E=-6.525060D-01 MO Center= -1.0D+00, -1.2D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.292991 7 C s 122 0.240869 5 C s 422 -0.135885 16 N s 169 0.125117 7 C s 43 0.120312 2 N s 430 0.116516 16 N s 35 -0.114043 2 N s 451 0.109682 17 O s 157 -0.106831 7 C s 6 0.099162 1 O s Vector 29 Occ=2.000000D+00 E=-6.195874D-01 MO Center= 8.0D-01, -1.3D-01, 3.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.221845 12 N s 219 -0.174133 9 C s 307 -0.149086 12 N px 335 -0.145501 13 O s 364 -0.145710 14 O s 249 0.144025 10 C px 277 -0.142375 11 C s 368 -0.134219 14 O s 35 0.133136 2 N s 339 -0.128851 13 O s Vector 30 Occ=2.000000D+00 E=-5.963617D-01 MO Center= 2.0D-01, -2.5D-01, 1.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 -0.284463 11 C s 219 0.279529 9 C s 35 0.168501 2 N s 250 0.124672 10 C py 64 -0.123961 3 O s 393 -0.115246 15 O s 68 -0.112934 3 O s 273 0.103098 11 C s 223 0.096559 9 C s 94 -0.095094 4 C px Vector 31 Occ=2.000000D+00 E=-5.517579D-01 MO Center= -7.5D-01, 1.3D-01, -1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.306142 7 C s 122 -0.207448 5 C s 422 0.115370 16 N s 157 -0.107511 7 C s 165 0.100043 7 C s 306 -0.098518 12 N s 219 0.097844 9 C s 126 -0.093994 5 C s 125 -0.093130 5 C pz 455 -0.093333 17 O s Vector 32 Occ=2.000000D+00 E=-5.105577D-01 MO Center= -3.4D-01, 1.4D+00, 1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.201634 16 N s 480 -0.171180 18 O s 484 -0.168046 18 O s 395 -0.150103 15 O py 190 -0.146341 8 C s 220 0.145562 9 C px 194 -0.127775 8 C s 455 -0.125683 17 O s 426 0.124347 16 N s 122 0.115305 5 C s Vector 33 Occ=2.000000D+00 E=-4.784802D-01 MO Center= 6.8D-01, -5.8D-01, 2.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.219530 12 N s 35 -0.182807 2 N s 339 -0.182716 13 O s 248 -0.178406 10 C s 335 -0.172043 13 O s 68 0.170851 3 O s 64 0.158644 3 O s 368 -0.155924 14 O s 364 -0.147823 14 O s 93 0.142231 4 C s Vector 34 Occ=2.000000D+00 E=-4.522291D-01 MO Center= -3.2D-01, -2.7D-01, 6.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.158249 3 O s 64 0.136780 3 O s 451 0.136780 17 O s 455 0.137427 17 O s 169 -0.129392 7 C s 10 0.128420 1 O s 484 0.125159 18 O s 35 -0.123972 2 N s 368 0.123335 14 O s 422 -0.118737 16 N s Vector 35 Occ=2.000000D+00 E=-4.409577D-01 MO Center= -6.3D-02, -2.6D-01, 1.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 395 0.182584 15 O py 10 0.179763 1 O s 6 0.166445 1 O s 399 0.128396 15 O py 391 0.125690 15 O py 37 0.125012 2 N py 277 -0.124187 11 C s 451 -0.123283 17 O s 455 -0.112069 17 O s 248 0.108184 10 C s Vector 36 Occ=2.000000D+00 E=-4.332409D-01 MO Center= 6.5D-01, 7.4D-01, 3.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 0.142036 13 O s 424 0.134466 16 N py 221 0.133112 9 C py 335 0.128057 13 O s 430 0.126709 16 N s 455 -0.122937 17 O s 250 -0.119128 10 C py 220 -0.110383 9 C px 278 0.106288 11 C px 451 -0.105020 17 O s Vector 37 Occ=2.000000D+00 E=-4.217101D-01 MO Center= -2.4D-01, -9.3D-02, 2.9D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.239880 7 C s 425 -0.177666 16 N pz 130 -0.151416 5 C s 38 -0.147218 2 N pz 126 0.143819 5 C s 309 -0.134639 12 N pz 43 0.127902 2 N s 133 0.123784 5 C pz 430 0.117909 16 N s 421 -0.116570 16 N pz Vector 38 Occ=2.000000D+00 E=-4.172899D-01 MO Center= -1.2D+00, -9.8D-01, -3.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.250907 2 N pz 34 0.164726 2 N pz 42 0.159466 2 N pz 425 -0.151776 16 N pz 9 0.128691 1 O pz 67 0.107295 3 O pz 421 -0.099650 16 N pz 429 -0.098235 16 N pz 13 0.096204 1 O pz 65 -0.091693 3 O px Vector 39 Occ=2.000000D+00 E=-4.123357D-01 MO Center= 2.0D+00, -3.3D-01, 7.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.200679 12 N px 309 -0.180382 12 N pz 303 0.132916 12 N px 313 -0.130036 12 N pz 368 -0.125867 14 O s 367 -0.124223 14 O pz 305 -0.118030 12 N pz 364 -0.108248 14 O s 338 -0.101812 13 O pz 366 0.098231 14 O py Vector 40 Occ=2.000000D+00 E=-4.107023D-01 MO Center= 7.4D-01, -2.3D-02, 3.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 0.205168 12 N pz 425 -0.165521 16 N pz 305 0.134673 12 N pz 368 -0.132314 14 O s 313 0.124278 12 N pz 364 -0.112107 14 O s 429 -0.109799 16 N pz 421 -0.108687 16 N pz 338 0.107580 13 O pz 126 0.104465 5 C s Vector 41 Occ=2.000000D+00 E=-4.055737D-01 MO Center= -1.3D+00, -2.0D-01, -3.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 0.182727 18 O s 423 0.176921 16 N px 36 -0.162476 2 N px 480 0.153684 18 O s 68 -0.151052 3 O s 64 -0.123832 3 O s 481 -0.118282 18 O px 419 0.116976 16 N px 93 0.114215 4 C s 32 -0.106860 2 N px Vector 42 Occ=2.000000D+00 E=-3.935810D-01 MO Center= -1.4D+00, -3.2D-01, -3.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.174075 1 O s 484 -0.172426 18 O s 68 -0.160655 3 O s 423 -0.155392 16 N px 36 -0.154493 2 N px 169 0.145738 7 C s 8 -0.140690 1 O py 481 0.134824 18 O px 455 0.133943 17 O s 65 0.131978 3 O px Vector 43 Occ=2.000000D+00 E=-3.903368D-01 MO Center= 2.2D+00, -1.2D-01, 7.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -0.243809 13 O s 308 0.224079 12 N py 335 -0.190518 13 O s 368 0.184110 14 O s 337 -0.162543 13 O py 316 -0.157832 12 N py 304 0.145880 12 N py 364 0.137446 14 O s 336 -0.134038 13 O px 366 -0.127296 14 O py Vector 44 Occ=2.000000D+00 E=-3.717394D-01 MO Center= -5.6D-01, 6.7D-01, -1.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.143257 15 O px 481 -0.135568 18 O px 397 0.134601 15 O s 124 0.128011 5 C py 484 0.126095 18 O s 393 0.120761 15 O s 430 0.114060 16 N s 398 0.109857 15 O px 190 0.105820 8 C s 10 0.102603 1 O s Vector 45 Occ=2.000000D+00 E=-3.449210D-01 MO Center= -3.1D-01, -2.8D-01, -6.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 0.144985 7 C px 123 0.138058 5 C px 278 0.124373 11 C px 250 -0.118266 10 C py 158 0.104158 7 C px 147 -0.103146 6 H s 515 0.100714 20 H s 119 0.097104 5 C px 279 0.094353 11 C py 94 -0.091299 4 C px Vector 46 Occ=2.000000D+00 E=-3.284572D-01 MO Center= 1.4D-01, 3.2D-01, -1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.132955 11 C py 396 0.126420 15 O pz 222 0.125588 9 C pz 250 -0.123547 10 C py 125 0.118106 5 C pz 169 -0.111558 7 C s 400 0.112022 15 O pz 164 -0.110553 7 C pz 395 -0.100029 15 O py 275 0.095040 11 C py Vector 47 Occ=2.000000D+00 E=-3.199562D-01 MO Center= 1.4D-01, 4.7D-01, -2.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.203559 15 O pz 400 0.169771 15 O pz 392 0.139573 15 O pz 163 -0.134030 7 C py 279 -0.123035 11 C py 221 -0.103742 9 C py 525 -0.101963 21 H s 535 0.097748 22 H s 159 -0.096515 7 C py 222 0.091652 9 C pz Vector 48 Occ=2.000000D+00 E=-3.123536D-01 MO Center= 1.7D-02, 1.0D+00, -3.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.215233 15 O px 398 0.172414 15 O px 390 0.148833 15 O px 505 0.134875 19 H s 222 -0.132095 9 C pz 397 0.128916 15 O s 164 -0.122253 7 C pz 396 -0.114268 15 O pz 400 -0.103346 15 O pz 125 0.101308 5 C pz Vector 49 Occ=2.000000D+00 E=-2.893908D-01 MO Center= -4.7D-01, 2.5D-01, -8.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.202598 7 C s 125 0.189865 5 C pz 164 -0.161950 7 C pz 515 0.151038 20 H s 430 -0.142431 16 N s 396 -0.131644 15 O pz 121 0.126625 5 C pz 162 0.126935 7 C px 130 0.117785 5 C s 168 -0.117309 7 C pz Vector 50 Occ=2.000000D+00 E=-2.710471D-01 MO Center= -8.4D-01, 5.7D-02, -1.2D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.191425 7 C py 525 0.164311 21 H s 124 -0.156708 5 C py 167 0.140700 7 C py 159 0.138299 7 C py 505 -0.132845 19 H s 128 -0.126767 5 C py 394 0.120039 15 O px 524 0.118714 21 H s 120 -0.105288 5 C py Vector 51 Occ=2.000000D+00 E=-2.565986D-01 MO Center= -8.0D-01, 1.8D-01, -9.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.193740 5 C px 162 -0.162293 7 C px 127 0.147967 5 C px 147 -0.148135 6 H s 515 -0.145041 20 H s 119 0.133028 5 C px 158 -0.116871 7 C px 166 -0.116522 7 C px 146 -0.113289 6 H s 514 -0.103818 20 H s Vector 52 Occ=2.000000D+00 E=-2.264945D-01 MO Center= 5.2D-01, -4.3D-01, 1.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.209341 11 C pz 251 0.170252 10 C pz 284 0.151651 11 C pz 169 -0.143738 7 C s 255 0.140594 10 C pz 276 0.137562 11 C pz 96 0.128055 4 C pz 396 -0.128039 15 O pz 400 -0.119274 15 O pz 247 0.111238 10 C pz Vector 53 Occ=2.000000D+00 E=-2.115769D-01 MO Center= -1.7D-01, 8.9D-01, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.221392 16 N s 452 -0.181131 17 O px 456 -0.170322 17 O px 169 0.164272 7 C s 336 0.151738 13 O px 453 0.151679 17 O py 482 0.150769 18 O py 486 0.140894 18 O py 457 0.137712 17 O py 340 0.136505 13 O px Vector 54 Occ=2.000000D+00 E=-2.020600D-01 MO Center= -1.4D+00, -1.2D+00, -3.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.252302 2 N s 66 -0.233365 3 O py 70 -0.220290 3 O py 8 -0.177843 1 O py 62 -0.164124 3 O py 430 -0.156333 16 N s 12 -0.154491 1 O py 482 -0.150445 18 O py 486 -0.140220 18 O py 103 0.139451 4 C py Vector 55 Occ=2.000000D+00 E=-2.008720D-01 MO Center= -1.6D+00, 1.9D+00, -6.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.272386 17 O pz 458 0.257887 17 O pz 483 -0.241716 18 O pz 487 -0.221072 18 O pz 450 0.187815 17 O pz 479 -0.166502 18 O pz 133 -0.106246 5 C pz 453 -0.106424 17 O py 481 0.100629 18 O px 457 -0.097536 17 O py Vector 56 Occ=2.000000D+00 E=-1.983633D-01 MO Center= -1.2D+00, -2.8D+00, -4.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.284070 1 O pz 67 -0.269381 3 O pz 13 0.260482 1 O pz 71 -0.249011 3 O pz 5 0.195570 1 O pz 63 -0.185292 3 O pz 65 0.123856 3 O px 69 0.112388 3 O px 7 -0.092738 1 O px 61 0.085891 3 O px Vector 57 Occ=2.000000D+00 E=-1.933639D-01 MO Center= 2.7D+00, -1.8D-01, 9.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 0.250233 14 O px 338 0.246104 13 O pz 314 0.236012 12 N s 369 0.232194 14 O px 342 0.224287 13 O pz 367 -0.183313 14 O pz 361 0.174907 14 O px 334 0.169982 13 O pz 257 -0.168151 10 C px 371 -0.168952 14 O pz Vector 58 Occ=2.000000D+00 E=-1.919065D-01 MO Center= 2.1D+00, 1.4D-01, 8.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 367 0.248065 14 O pz 371 0.228726 14 O pz 336 0.185244 13 O px 363 0.171694 14 O pz 340 0.161899 13 O px 252 0.158793 10 C s 338 -0.147399 13 O pz 482 -0.147131 18 O py 430 -0.144787 16 N s 365 0.143052 14 O px Vector 59 Occ=2.000000D+00 E=-1.824534D-01 MO Center= -8.3D-01, 1.8D+00, 1.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.289476 18 O py 486 0.274595 18 O py 452 0.228545 17 O px 456 0.211182 17 O px 478 0.201330 18 O py 488 -0.174446 18 O s 448 0.158749 17 O px 132 -0.151387 5 C py 431 -0.142456 16 N px 430 0.116127 16 N s Vector 60 Occ=2.000000D+00 E=-1.783355D-01 MO Center= -1.3D+00, -2.8D+00, -4.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.303085 3 O py 70 0.289941 3 O py 7 -0.267279 1 O px 11 -0.242713 1 O px 62 0.210574 3 O py 72 0.195918 3 O s 3 -0.187358 1 O px 44 0.184521 2 N px 14 -0.145286 1 O s 287 0.128486 11 C py Vector 61 Occ=2.000000D+00 E=-1.680055D-01 MO Center= 2.4D+00, 4.7D-01, 8.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.230035 13 O px 340 0.223108 13 O px 337 -0.213350 13 O py 365 -0.189851 14 O px 369 -0.189977 14 O px 341 -0.184338 13 O py 366 -0.177027 14 O py 316 0.165857 12 N py 332 0.157876 13 O px 333 -0.150865 13 O py Vector 62 Occ=2.000000D+00 E=-1.572879D-01 MO Center= -2.7D-01, 7.4D-01, 1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.197332 8 C pz 396 -0.185918 15 O pz 400 -0.181293 15 O pz 197 0.165100 8 C pz 201 0.138536 8 C pz 96 -0.130254 4 C pz 189 0.129577 8 C pz 392 -0.127291 15 O pz 222 0.120750 9 C pz 483 -0.119750 18 O pz Vector 63 Occ=2.000000D+00 E=-1.061911D-01 MO Center= 3.2D-02, -5.9D-02, 2.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 255 0.210569 10 C pz 251 0.205028 10 C pz 96 -0.172707 4 C pz 100 -0.172123 4 C pz 197 -0.162946 8 C pz 193 -0.156903 8 C pz 247 0.134582 10 C pz 259 0.116051 10 C pz 92 -0.113017 4 C pz 487 0.108972 18 O pz Vector 64 Occ=0.000000D+00 E= 8.706196D-03 MO Center= -5.3D-01, -1.0D+00, -8.0D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.238772 2 N pz 288 -0.232170 11 C pz 507 0.220749 19 H s 38 0.212347 2 N pz 284 -0.211772 11 C pz 43 0.209937 2 N s 71 -0.181795 3 O pz 131 -0.179814 5 C px 280 -0.177884 11 C pz 13 -0.167251 1 O pz Vector 65 Occ=0.000000D+00 E= 1.917236D-02 MO Center= 8.9D-01, 6.0D-01, 4.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 313 0.254308 12 N pz 309 0.223518 12 N pz 126 0.219718 5 C s 429 0.209809 16 N pz 149 -0.196201 6 H s 342 -0.186904 13 O pz 425 0.184338 16 N pz 226 -0.179968 9 C pz 371 -0.178231 14 O pz 133 0.170365 5 C pz Vector 66 Occ=0.000000D+00 E= 7.417453D-02 MO Center= 1.5D-01, -1.2D-01, -4.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.007439 7 C s 130 -1.206327 5 C s 133 0.923254 5 C pz 527 -0.799089 21 H s 507 -0.792443 19 H s 172 0.467961 7 C pz 259 -0.401785 10 C pz 517 -0.389734 20 H s 165 0.379976 7 C s 200 0.374479 8 C py Vector 67 Occ=0.000000D+00 E= 8.938969D-02 MO Center= -4.5D-01, 2.8D-02, -2.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.837948 7 C s 133 4.381830 5 C pz 130 -3.886994 5 C s 517 -2.393700 20 H s 199 1.998709 8 C px 102 1.856336 4 C px 172 1.862408 7 C pz 131 -1.817619 5 C px 430 1.753890 16 N s 43 1.540283 2 N s Vector 68 Occ=0.000000D+00 E= 1.076032D-01 MO Center= -5.2D-01, 9.5D-01, -2.3D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.349376 7 C s 130 -4.294432 5 C s 149 2.735262 6 H s 314 -2.664655 12 N s 200 2.503511 8 C py 133 2.477602 5 C pz 131 2.255422 5 C px 229 -2.253195 9 C py 547 2.055267 23 H s 257 1.796794 10 C px Vector 69 Occ=0.000000D+00 E= 1.130262D-01 MO Center= 5.7D-01, -4.9D-01, -6.7D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.719197 22 H s 287 5.321560 11 C py 229 3.313970 9 C py 103 -3.274553 4 C py 43 -2.462867 2 N s 286 -2.444435 11 C px 527 -2.298352 21 H s 547 -2.297413 23 H s 132 2.180284 5 C py 258 -2.137901 10 C py Vector 70 Occ=0.000000D+00 E= 1.142764D-01 MO Center= -1.6D+00, -2.0D-02, -1.4D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.568821 6 H s 131 3.156605 5 C px 517 -2.684925 20 H s 130 -2.268691 5 C s 430 2.077913 16 N s 169 1.763108 7 C s 507 1.635488 19 H s 256 -1.481431 10 C s 527 1.403273 21 H s 43 1.362661 2 N s Vector 71 Occ=0.000000D+00 E= 1.289301D-01 MO Center= -4.7D-01, -3.6D-01, -6.4D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.531388 7 C s 430 1.220376 16 N s 130 -1.189825 5 C s 104 1.106205 4 C pz 314 0.958193 12 N s 199 0.843148 8 C px 43 0.739777 2 N s 286 0.736904 11 C px 257 -0.680511 10 C px 288 -0.674987 11 C pz Vector 72 Occ=0.000000D+00 E= 1.329823D-01 MO Center= -1.3D+00, 4.5D-01, -2.0D+00, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 5.114981 19 H s 527 -2.863025 21 H s 547 2.333925 23 H s 149 -2.092513 6 H s 171 1.902936 7 C py 131 -1.837981 5 C px 169 -1.751113 7 C s 517 -1.746836 20 H s 229 -1.525572 9 C py 199 -1.235897 8 C px Vector 73 Occ=0.000000D+00 E= 1.343633D-01 MO Center= -3.7D-02, -4.9D-01, -9.0D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.218113 22 H s 131 -4.392692 5 C px 527 4.249763 21 H s 517 -4.122786 20 H s 149 -3.347151 6 H s 287 2.769467 11 C py 170 2.391483 7 C px 286 -2.316600 11 C px 430 2.192825 16 N s 43 1.984983 2 N s Vector 74 Occ=0.000000D+00 E= 1.507004D-01 MO Center= 7.7D-01, -2.6D-01, 6.2D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.782947 10 C px 169 8.175019 7 C s 199 6.681218 8 C px 102 6.400659 4 C px 43 6.209556 2 N s 430 6.013672 16 N s 314 -5.648346 12 N s 130 -4.839961 5 C s 103 4.338439 4 C py 133 3.432750 5 C pz Vector 75 Occ=0.000000D+00 E= 1.559383D-01 MO Center= -8.8D-01, 2.7D-01, -3.7D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.642812 7 C s 130 -7.522141 5 C s 430 7.098223 16 N s 43 6.983543 2 N s 102 4.685642 4 C px 199 4.129395 8 C px 133 4.062840 5 C pz 256 -3.673354 10 C s 101 -3.383936 4 C s 198 -3.321084 8 C s Vector 76 Occ=0.000000D+00 E= 1.616270D-01 MO Center= -4.8D-01, 8.7D-02, -2.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 27.010447 7 C s 133 12.711865 5 C pz 130 -11.545983 5 C s 172 8.265934 7 C pz 199 6.074614 8 C px 102 6.019778 4 C px 131 -5.733713 5 C px 149 -4.973512 6 H s 430 4.624879 16 N s 43 4.520791 2 N s Vector 77 Occ=0.000000D+00 E= 1.711612D-01 MO Center= -4.6D-01, -1.7D-01, -9.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 5.265083 5 C py 171 -3.728592 7 C py 314 -2.539129 12 N s 527 2.416072 21 H s 14 2.151600 1 O s 229 -2.161014 9 C py 257 2.151633 10 C px 102 2.132304 4 C px 45 2.067986 2 N py 133 1.955504 5 C pz Vector 78 Occ=0.000000D+00 E= 1.730492D-01 MO Center= -6.5D-01, -2.8D-02, -2.1D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.760259 8 C py 430 -7.078644 16 N s 103 6.675688 4 C py 43 4.806733 2 N s 527 -4.565650 21 H s 132 -4.258824 5 C py 199 -3.961031 8 C px 507 3.971209 19 H s 537 3.644786 22 H s 171 3.363124 7 C py Vector 79 Occ=0.000000D+00 E= 1.876158D-01 MO Center= 2.8D-01, 2.2D-01, -1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 6.942608 7 C s 229 -4.089601 9 C py 537 -3.132620 22 H s 200 2.984965 8 C py 430 -2.645514 16 N s 43 -2.171457 2 N s 401 2.114348 15 O s 256 1.815430 10 C s 287 -1.748712 11 C py 199 -1.552342 8 C px Vector 80 Occ=0.000000D+00 E= 1.883689D-01 MO Center= 5.8D-01, -2.2D-01, -7.5D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.325077 7 C s 130 -8.158773 5 C s 133 6.483241 5 C pz 199 4.463512 8 C px 102 3.807294 4 C px 430 3.637464 16 N s 172 3.500115 7 C pz 198 -3.439349 8 C s 101 -3.333156 4 C s 256 -3.228166 10 C s Vector 81 Occ=0.000000D+00 E= 2.003666D-01 MO Center= 4.1D-01, 6.7D-01, -6.1D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.889931 12 N s 132 5.206704 5 C py 257 -4.996648 10 C px 229 4.655691 9 C py 169 3.830975 7 C s 103 -3.622037 4 C py 287 3.600824 11 C py 343 -3.548260 13 O s 228 3.404873 9 C px 537 2.838039 22 H s Vector 82 Occ=0.000000D+00 E= 2.037218D-01 MO Center= 1.9D-02, -1.5D-01, 4.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.409126 2 N s 169 -5.961407 7 C s 103 3.268565 4 C py 230 3.035808 9 C pz 14 -2.966762 1 O s 132 2.665820 5 C py 102 2.547664 4 C px 517 2.470206 20 H s 287 -2.311233 11 C py 72 -2.276332 3 O s Vector 83 Occ=0.000000D+00 E= 2.079129D-01 MO Center= -6.7D-01, 3.8D-02, -4.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.865104 7 C s 132 -3.767072 5 C py 133 3.137296 5 C pz 287 -2.978371 11 C py 43 2.941501 2 N s 259 -2.844334 10 C pz 527 -2.748976 21 H s 200 2.709705 8 C py 430 -2.652608 16 N s 229 -2.562587 9 C py Vector 84 Occ=0.000000D+00 E= 2.089512D-01 MO Center= 1.2D-01, -3.2D-01, -4.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.105418 7 C s 314 7.768108 12 N s 257 -5.366449 10 C px 133 5.321608 5 C pz 130 -4.295479 5 C s 131 -4.245970 5 C px 43 2.743429 2 N s 228 2.509116 9 C px 517 -2.521344 20 H s 170 2.447755 7 C px Vector 85 Occ=0.000000D+00 E= 2.179770D-01 MO Center= -1.7D-01, -7.0D-01, -2.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.711239 7 C s 130 -6.950956 5 C s 199 5.517362 8 C px 287 4.686997 11 C py 537 4.324898 22 H s 149 4.035679 6 H s 257 3.902622 10 C px 430 3.767151 16 N s 133 3.451054 5 C pz 314 -3.257049 12 N s Vector 86 Occ=0.000000D+00 E= 2.203587D-01 MO Center= -7.3D-01, -2.4D-01, -3.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 5.369133 5 C px 430 -5.003017 16 N s 287 -4.726836 11 C py 201 3.905956 8 C pz 286 3.925033 11 C px 149 3.322702 6 H s 537 -3.245475 22 H s 133 -3.116500 5 C pz 507 3.101973 19 H s 104 3.024722 4 C pz Vector 87 Occ=0.000000D+00 E= 2.264592D-01 MO Center= -5.6D-01, 2.6D-01, -5.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.117087 7 C s 130 -10.760508 5 C s 172 5.504744 7 C pz 133 5.172507 5 C pz 131 4.773309 5 C px 198 -4.278685 8 C s 101 -3.709243 4 C s 285 -3.727365 11 C s 227 -3.702159 9 C s 102 3.596927 4 C px Vector 88 Occ=0.000000D+00 E= 2.278307D-01 MO Center= -1.7D-01, -5.7D-01, -5.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 -6.316320 11 C py 43 6.146248 2 N s 169 6.012542 7 C s 537 -5.892642 22 H s 286 5.278030 11 C px 131 4.827209 5 C px 149 4.754767 6 H s 103 4.230052 4 C py 104 3.180747 4 C pz 257 -2.814548 10 C px Vector 89 Occ=0.000000D+00 E= 2.353625D-01 MO Center= 1.3D-01, -5.1D-01, 1.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.260835 12 N s 229 6.566574 9 C py 259 -5.356744 10 C pz 257 -5.288782 10 C px 102 -4.991084 4 C px 430 4.992542 16 N s 169 -4.957023 7 C s 200 -4.033715 8 C py 372 -3.644171 14 O s 488 -3.661010 18 O s Vector 90 Occ=0.000000D+00 E= 2.434314D-01 MO Center= 4.4D-01, 1.4D-01, -5.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.962455 7 C s 200 8.866595 8 C py 133 7.779591 5 C pz 430 -5.449079 16 N s 130 -5.295258 5 C s 229 -5.225420 9 C py 201 -4.562875 8 C pz 517 4.156026 20 H s 258 3.677061 10 C py 170 -3.578212 7 C px Vector 91 Occ=0.000000D+00 E= 2.455823D-01 MO Center= -1.7D-01, 5.4D-01, -4.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.609963 7 C s 201 5.514328 8 C pz 230 -4.928555 9 C pz 314 4.839099 12 N s 131 4.791590 5 C px 488 4.344010 18 O s 259 4.265285 10 C pz 430 -4.047777 16 N s 517 3.965230 20 H s 130 -3.909708 5 C s Vector 92 Occ=0.000000D+00 E= 2.468441D-01 MO Center= 2.7D-01, 3.6D-01, -3.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.430158 2 N s 314 6.460583 12 N s 131 -5.365184 5 C px 430 4.567113 16 N s 170 4.501912 7 C px 102 4.451279 4 C px 517 -4.133722 20 H s 200 -3.799449 8 C py 201 3.574602 8 C pz 507 3.563413 19 H s Vector 93 Occ=0.000000D+00 E= 2.514932D-01 MO Center= -8.9D-01, -2.8D-01, -1.1D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.990837 7 C s 130 -7.288461 5 C s 527 6.844364 21 H s 133 6.277485 5 C pz 14 -5.601013 1 O s 43 5.196810 2 N s 171 -4.968916 7 C py 72 4.745323 3 O s 172 4.739970 7 C pz 104 4.607440 4 C pz Vector 94 Occ=0.000000D+00 E= 2.535797D-01 MO Center= 3.3D-01, 3.8D-01, -2.5D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.896063 16 N s 316 7.441873 12 N py 343 -6.866263 13 O s 229 6.458738 9 C py 258 -6.035915 10 C py 459 -5.973028 17 O s 200 -5.720298 8 C py 287 5.673049 11 C py 133 -5.069351 5 C pz 314 4.892937 12 N s Vector 95 Occ=0.000000D+00 E= 2.567372D-01 MO Center= -3.3D-01, 1.2D-01, 1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.561190 7 C s 257 8.451542 10 C px 133 8.216249 5 C pz 199 7.721793 8 C px 43 -6.569553 2 N s 103 -5.952698 4 C py 229 5.635739 9 C py 314 -5.274919 12 N s 149 5.066865 6 H s 130 -4.890547 5 C s Vector 96 Occ=0.000000D+00 E= 2.608433D-01 MO Center= 5.8D-01, -7.3D-01, -3.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.733641 12 N s 169 -8.137501 7 C s 537 -6.412881 22 H s 287 -5.662764 11 C py 430 5.381022 16 N s 200 -4.193968 8 C py 488 -4.171679 18 O s 199 3.842131 8 C px 228 -3.657381 9 C px 372 -3.562708 14 O s Vector 97 Occ=0.000000D+00 E= 2.641532D-01 MO Center= -1.4D-01, 1.2D-01, -3.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.472956 7 C s 257 -11.563120 10 C px 131 10.497051 5 C px 228 10.427811 9 C px 314 9.247781 12 N s 133 9.074245 5 C pz 286 8.336791 11 C px 102 -6.445886 4 C px 199 -5.958962 8 C px 72 5.874482 3 O s Vector 98 Occ=0.000000D+00 E= 2.733050D-01 MO Center= -4.1D-01, -1.3D-02, -4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.341904 7 C s 130 -8.938790 5 C s 103 -7.015187 4 C py 172 6.049985 7 C pz 314 -5.142930 12 N s 287 4.778794 11 C py 133 4.344028 5 C pz 104 4.277348 4 C pz 459 4.250325 17 O s 201 4.156147 8 C pz Vector 99 Occ=0.000000D+00 E= 2.791966D-01 MO Center= -6.2D-01, 3.7D-01, -9.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.002221 16 N s 200 -11.141584 8 C py 43 -9.956241 2 N s 103 -9.461635 4 C py 199 7.597946 8 C px 459 -5.639874 17 O s 169 5.391027 7 C s 132 4.682785 5 C py 14 4.387185 1 O s 130 -3.755143 5 C s Vector 100 Occ=0.000000D+00 E= 2.835056D-01 MO Center= -3.0D-01, 1.6D-01, -6.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.409078 7 C s 316 -8.156719 12 N py 132 -6.920123 5 C py 372 -5.967469 14 O s 133 5.858566 5 C pz 200 5.858850 8 C py 343 5.796456 13 O s 130 -5.528779 5 C s 131 -5.381158 5 C px 172 5.152799 7 C pz Vector 101 Occ=0.000000D+00 E= 2.863751D-01 MO Center= -7.5D-01, -3.1D-01, -2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 42.218567 7 C s 130 -23.253195 5 C s 43 22.834229 2 N s 133 21.127520 5 C pz 430 17.216874 16 N s 102 11.903848 4 C px 199 10.853457 8 C px 172 10.571868 7 C pz 256 -9.950883 10 C s 101 -9.040576 4 C s Vector 102 Occ=0.000000D+00 E= 2.926588D-01 MO Center= -2.9D-01, -7.6D-02, -4.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.460064 7 C s 314 -9.258138 12 N s 43 8.789170 2 N s 14 -6.582291 1 O s 103 6.515968 4 C py 257 5.831204 10 C px 45 -5.082094 2 N py 172 4.807486 7 C pz 372 4.795662 14 O s 133 4.374413 5 C pz Vector 103 Occ=0.000000D+00 E= 2.940293D-01 MO Center= -6.5D-01, -6.4D-01, -6.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.696701 7 C s 133 10.877610 5 C pz 314 -10.718278 12 N s 43 -9.087400 2 N s 103 -8.609105 4 C py 257 7.524208 10 C px 199 6.095750 8 C px 200 -5.985550 8 C py 132 5.752105 5 C py 459 -5.150706 17 O s Vector 104 Occ=0.000000D+00 E= 2.970235D-01 MO Center= 5.8D-01, -1.5D-01, 5.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -16.640219 12 N s 43 15.192311 2 N s 257 14.952204 10 C px 103 11.300077 4 C py 104 9.176917 4 C pz 102 8.453855 4 C px 259 8.377375 10 C pz 343 7.098086 13 O s 287 -7.041143 11 C py 258 6.811098 10 C py Vector 105 Occ=0.000000D+00 E= 3.011249D-01 MO Center= -2.0D-01, -2.4D-01, -2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.208154 10 C px 430 13.479731 16 N s 314 -11.861161 12 N s 199 10.797892 8 C px 102 8.479925 4 C px 43 7.691689 2 N s 133 7.498269 5 C pz 169 7.276096 7 C s 286 -7.104784 11 C px 488 -6.092206 18 O s Vector 106 Occ=0.000000D+00 E= 3.049612D-01 MO Center= -2.8D-01, -6.1D-01, -3.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.156886 7 C s 133 15.352758 5 C pz 130 -11.309930 5 C s 102 9.587595 4 C px 44 -8.898070 2 N px 72 -8.175062 3 O s 14 5.399065 1 O s 43 5.045894 2 N s 200 4.878616 8 C py 199 4.848403 8 C px Vector 107 Occ=0.000000D+00 E= 3.116267D-01 MO Center= 2.5D-01, 7.7D-02, 3.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.597906 12 N s 43 -12.168060 2 N s 257 -11.715042 10 C px 169 9.337271 7 C s 200 7.744160 8 C py 103 -7.606197 4 C py 430 -6.864634 16 N s 133 6.824351 5 C pz 102 -6.726799 4 C px 132 -6.140466 5 C py Vector 108 Occ=0.000000D+00 E= 3.173078D-01 MO Center= -3.5D-01, -1.1D-01, 2.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.008357 16 N s 200 -11.623711 8 C py 199 10.738688 8 C px 286 9.771219 11 C px 488 -9.271871 18 O s 258 -8.752660 10 C py 316 8.574701 12 N py 102 -7.481249 4 C px 431 -7.401002 16 N px 229 7.344393 9 C py Vector 109 Occ=0.000000D+00 E= 3.238515D-01 MO Center= -1.7D-01, -9.6D-02, -2.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.822665 7 C s 430 18.046219 16 N s 130 -13.220535 5 C s 199 10.863199 8 C px 102 10.038885 4 C px 133 10.018418 5 C pz 131 -8.763352 5 C px 200 -6.931906 8 C py 172 6.224407 7 C pz 256 -5.446056 10 C s Vector 110 Occ=0.000000D+00 E= 3.292075D-01 MO Center= -5.0D-01, -9.8D-02, -2.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.211761 5 C py 43 -8.174283 2 N s 103 -7.266351 4 C py 200 -6.839270 8 C py 14 6.371388 1 O s 459 -6.006177 17 O s 316 -5.678583 12 N py 431 5.458276 16 N px 228 5.199332 9 C px 372 -5.222851 14 O s Vector 111 Occ=0.000000D+00 E= 3.314559D-01 MO Center= -1.2D-01, -8.1D-02, -2.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.980958 7 C s 43 16.177496 2 N s 130 -10.399654 5 C s 133 7.670924 5 C pz 199 7.132509 8 C px 172 5.227908 7 C pz 316 4.958732 12 N py 256 -4.878785 10 C s 103 4.712410 4 C py 102 4.591525 4 C px Vector 112 Occ=0.000000D+00 E= 3.391937D-01 MO Center= 3.0D-01, 3.9D-01, -2.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.473806 16 N s 169 8.244068 7 C s 199 6.805318 8 C px 229 6.653087 9 C py 258 -5.952513 10 C py 130 -5.486722 5 C s 200 -5.079109 8 C py 316 4.982345 12 N py 343 -4.634398 13 O s 459 -4.483548 17 O s Vector 113 Occ=0.000000D+00 E= 3.458368D-01 MO Center= 1.5D-01, -2.6D-02, 2.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.441947 7 C s 430 8.073109 16 N s 133 6.944614 5 C pz 286 4.489047 11 C px 104 -4.309252 4 C pz 200 -4.289659 8 C py 130 -3.756596 5 C s 201 -3.732522 8 C pz 102 -3.612227 4 C px 343 -3.564064 13 O s Vector 114 Occ=0.000000D+00 E= 3.524647D-01 MO Center= 9.6D-01, -3.3D-02, 8.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.358475 7 C s 314 8.803599 12 N s 430 6.704735 16 N s 372 -5.887487 14 O s 133 5.845504 5 C pz 132 -5.775178 5 C py 130 -5.649310 5 C s 316 -5.157414 12 N py 257 -4.570096 10 C px 488 -4.364759 18 O s Vector 115 Occ=0.000000D+00 E= 3.535645D-01 MO Center= 2.3D-01, -1.8D-01, 3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.694758 7 C s 133 11.005171 5 C pz 228 7.946875 9 C px 130 -6.060467 5 C s 430 -5.870804 16 N s 229 -5.740953 9 C py 488 5.702951 18 O s 431 5.603341 16 N px 200 5.485251 8 C py 316 -5.483236 12 N py Vector 116 Occ=0.000000D+00 E= 3.565533D-01 MO Center= 2.5D-01, 5.5D-01, 3.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.660113 16 N s 169 9.612123 7 C s 314 7.607968 12 N s 257 -6.889678 10 C px 43 6.408363 2 N s 130 -6.107020 5 C s 228 6.040186 9 C px 259 -4.897906 10 C pz 229 4.828666 9 C py 133 4.683050 5 C pz Vector 117 Occ=0.000000D+00 E= 3.648403D-01 MO Center= -5.5D-01, 1.8D-01, 5.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.063765 16 N s 200 -7.968275 8 C py 43 -7.059299 2 N s 104 -5.963332 4 C pz 229 5.811781 9 C py 171 5.689314 7 C py 103 -5.648101 4 C py 258 -5.391006 10 C py 287 5.316020 11 C py 201 5.163905 8 C pz Vector 118 Occ=0.000000D+00 E= 3.693003D-01 MO Center= -4.2D-01, -1.8D-01, 3.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 13.466055 5 C py 43 11.762857 2 N s 430 -9.949811 16 N s 431 8.172540 16 N px 488 7.506380 18 O s 199 -7.454342 8 C px 257 -6.930684 10 C px 169 -6.444355 7 C s 432 6.446234 16 N py 228 5.498943 9 C px Vector 119 Occ=0.000000D+00 E= 3.730965D-01 MO Center= 1.2D-01, -4.5D-01, -9.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.880689 2 N s 169 12.714992 7 C s 130 -11.003135 5 C s 102 10.946749 4 C px 314 10.441524 12 N s 103 8.843459 4 C py 430 8.232102 16 N s 256 -7.824252 10 C s 72 -6.844008 3 O s 287 -6.821249 11 C py Vector 120 Occ=0.000000D+00 E= 3.756072D-01 MO Center= -4.1D-01, -2.1D-01, 6.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 9.025084 16 N s 132 -7.199881 5 C py 44 6.082048 2 N px 229 -5.549104 9 C py 43 5.455324 2 N s 14 -5.358992 1 O s 286 4.586280 11 C px 287 4.124073 11 C py 45 -4.072984 2 N py 257 -4.052226 10 C px Vector 121 Occ=0.000000D+00 E= 3.824282D-01 MO Center= 2.4D-01, 1.1D-01, -3.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.309572 7 C s 172 3.630213 7 C pz 516 -3.603551 20 H s 223 3.557244 9 C s 286 -3.554482 11 C px 430 -3.515831 16 N s 317 -3.338254 12 N pz 259 2.925719 10 C pz 43 -2.840657 2 N s 130 -2.741941 5 C s Vector 122 Occ=0.000000D+00 E= 3.899954D-01 MO Center= 3.7D-01, -1.9D-01, 2.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 6.254806 11 C py 169 5.208440 7 C s 430 4.837745 16 N s 132 4.514704 5 C py 258 -4.365775 10 C py 229 4.263109 9 C py 537 4.174242 22 H s 130 -3.956826 5 C s 288 -3.880891 11 C pz 104 3.781994 4 C pz Vector 123 Occ=0.000000D+00 E= 3.938781D-01 MO Center= -7.7D-01, -3.0D-01, -2.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.417265 7 C s 131 -6.347755 5 C px 132 -6.104133 5 C py 200 5.222530 8 C py 149 -5.131079 6 H s 133 4.307562 5 C pz 148 -3.557175 6 H s 43 -3.272271 2 N s 44 3.216724 2 N px 45 -2.736402 2 N py Vector 124 Occ=0.000000D+00 E= 4.005465D-01 MO Center= 1.6D-01, -1.1D-01, 3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.584598 7 C s 130 -6.921906 5 C s 287 5.463377 11 C py 133 5.086458 5 C pz 131 4.586356 5 C px 537 4.106758 22 H s 285 -3.967400 11 C s 230 -3.803610 9 C pz 201 3.620069 8 C pz 103 -3.357505 4 C py Vector 125 Occ=0.000000D+00 E= 4.063903D-01 MO Center= -2.2D-01, 7.3D-01, 2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.046369 7 C s 132 9.191554 5 C py 43 7.526246 2 N s 287 6.143367 11 C py 103 -5.643513 4 C py 133 5.440481 5 C pz 229 5.137226 9 C py 316 4.932741 12 N py 259 -4.628477 10 C pz 130 -4.377294 5 C s Vector 126 Occ=0.000000D+00 E= 4.087945D-01 MO Center= 2.2D-01, 2.4D-01, 5.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.335965 7 C s 130 -9.896835 5 C s 229 -9.296013 9 C py 133 8.991928 5 C pz 200 7.612432 8 C py 259 -5.789745 10 C pz 316 -5.146114 12 N py 44 -5.086592 2 N px 132 -4.801047 5 C py 102 4.740181 4 C px Vector 127 Occ=0.000000D+00 E= 4.104064D-01 MO Center= -3.0D-01, 3.9D-01, -1.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 6.304945 5 C px 286 4.734743 11 C px 171 -4.444617 7 C py 488 -4.181024 18 O s 102 -4.119408 4 C px 431 -4.002920 16 N px 44 3.888716 2 N px 14 -3.560536 1 O s 72 3.322973 3 O s 149 3.324901 6 H s Vector 128 Occ=0.000000D+00 E= 4.135939D-01 MO Center= -2.9D-02, -8.5D-02, -3.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.328378 7 C s 286 8.868371 11 C px 199 6.826841 8 C px 104 6.254510 4 C pz 102 -4.716711 4 C px 130 -4.707944 5 C s 537 -4.559071 22 H s 431 -4.418306 16 N px 401 -4.123092 15 O s 200 -3.766760 8 C py Vector 129 Occ=0.000000D+00 E= 4.171587D-01 MO Center= 2.0D-01, 5.1D-01, 3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 11.597837 5 C px 286 11.043160 11 C px 102 -9.415272 4 C px 199 -9.271612 8 C px 169 8.967635 7 C s 257 -8.235549 10 C px 228 7.710621 9 C px 44 6.613876 2 N px 316 6.610197 12 N py 72 6.143556 3 O s Vector 130 Occ=0.000000D+00 E= 4.209473D-01 MO Center= -5.1D-01, -8.1D-02, -7.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.302923 7 C s 130 -11.528272 5 C s 430 7.339955 16 N s 172 6.193962 7 C pz 259 -5.316663 10 C pz 101 -4.894619 4 C s 198 -4.813998 8 C s 43 4.710033 2 N s 133 4.675035 5 C pz 256 -4.619310 10 C s Vector 131 Occ=0.000000D+00 E= 4.318210D-01 MO Center= -2.4D-01, 1.0D+00, 2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 12.416060 8 C px 228 -10.642281 9 C px 133 9.458399 5 C pz 257 9.415060 10 C px 201 -9.268106 8 C pz 102 7.565473 4 C px 286 -7.142503 11 C px 431 -6.558467 16 N px 230 5.633367 9 C pz 131 -5.271721 5 C px Vector 132 Occ=0.000000D+00 E= 4.336193D-01 MO Center= -2.2D-01, 2.2D-01, -2.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.654518 7 C s 316 -7.689548 12 N py 130 -5.747420 5 C s 43 5.501972 2 N s 433 5.445174 16 N pz 102 5.276122 4 C px 258 5.261761 10 C py 229 -5.128179 9 C py 133 4.519895 5 C pz 200 4.447278 8 C py Vector 133 Occ=0.000000D+00 E= 4.354213D-01 MO Center= 7.5D-01, 1.4D-01, 3.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 9.044559 12 N py 200 -8.174778 8 C py 169 7.894938 7 C s 132 7.621955 5 C py 430 7.496212 16 N s 44 -6.722962 2 N px 258 -5.837249 10 C py 343 -5.261783 13 O s 103 -5.186750 4 C py 102 5.104130 4 C px Vector 134 Occ=0.000000D+00 E= 4.369075D-01 MO Center= -4.7D-01, -2.1D-01, -1.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 13.505481 8 C py 132 -11.140800 5 C py 432 -9.619600 16 N py 103 8.648277 4 C py 104 8.416593 4 C pz 130 -5.532449 5 C s 169 5.553280 7 C s 288 -5.131581 11 C pz 45 -4.978040 2 N py 201 -4.948323 8 C pz Vector 135 Occ=0.000000D+00 E= 4.403254D-01 MO Center= 3.8D-01, -2.1D-01, -1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.365076 7 C s 102 12.093290 4 C px 199 11.477729 8 C px 130 -10.055517 5 C s 259 9.759132 10 C pz 201 9.414136 8 C pz 230 -9.238097 9 C pz 257 9.202578 10 C px 44 -8.410681 2 N px 430 7.618049 16 N s Vector 136 Occ=0.000000D+00 E= 4.426704D-01 MO Center= -4.7D-01, 8.8D-01, 1.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 8.686041 23 H s 257 8.477995 10 C px 229 8.367789 9 C py 286 -8.057714 11 C px 401 -7.006294 15 O s 199 5.918301 8 C px 228 -5.817925 9 C px 102 5.770304 4 C px 200 -5.545112 8 C py 131 -4.744246 5 C px Vector 137 Occ=0.000000D+00 E= 4.473286D-01 MO Center= 2.1D-01, -3.2D-01, 2.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.578643 10 C px 103 8.053988 4 C py 287 -8.064399 11 C py 169 -6.861637 7 C s 315 -5.932951 12 N px 228 -4.922087 9 C px 314 4.905861 12 N s 104 4.832179 4 C pz 130 4.835228 5 C s 200 -4.614574 8 C py Vector 138 Occ=0.000000D+00 E= 4.495268D-01 MO Center= 4.3D-01, -1.2D-01, 6.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.346013 7 C s 130 -10.523185 5 C s 133 8.668317 5 C pz 286 8.524766 11 C px 103 -8.324521 4 C py 132 8.130406 5 C py 287 7.905602 11 C py 316 7.636139 12 N py 43 7.139939 2 N s 314 -6.534994 12 N s Vector 139 Occ=0.000000D+00 E= 4.591634D-01 MO Center= -1.0D-01, -7.3D-01, 1.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.125024 5 C py 169 -11.691932 7 C s 229 8.740878 9 C py 45 8.572440 2 N py 287 7.993399 11 C py 103 -7.732002 4 C py 14 7.277395 1 O s 258 -6.997428 10 C py 257 6.916173 10 C px 315 -6.436060 12 N px Vector 140 Occ=0.000000D+00 E= 4.602392D-01 MO Center= 3.2D-01, -3.5D-01, 1.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 258 8.329490 10 C py 316 -7.643276 12 N py 228 5.502317 9 C px 287 -5.441484 11 C py 401 -5.274839 15 O s 169 -5.014647 7 C s 343 4.914281 13 O s 431 4.881906 16 N px 229 -4.768405 9 C py 45 4.561284 2 N py Vector 141 Occ=0.000000D+00 E= 4.644833D-01 MO Center= -5.9D-02, -1.6D-01, 1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.868843 5 C py 44 -7.401419 2 N px 286 -7.361351 11 C px 316 -7.212074 12 N py 200 -6.021802 8 C py 104 5.918623 4 C pz 102 5.846355 4 C px 430 -5.754231 16 N s 343 5.704706 13 O s 46 -5.402631 2 N pz Vector 142 Occ=0.000000D+00 E= 4.739196D-01 MO Center= 4.3D-01, 4.6D-02, 2.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 10.417318 15 O s 169 9.481700 7 C s 257 -9.481453 10 C px 546 -8.364378 23 H s 228 8.051977 9 C px 44 7.983473 2 N px 315 7.419214 12 N px 97 -6.223460 4 C s 102 -5.809880 4 C px 286 5.576711 11 C px Vector 143 Occ=0.000000D+00 E= 4.767943D-01 MO Center= 1.8D-03, -5.4D-01, -1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.781343 7 C s 43 10.229192 2 N s 130 -9.678215 5 C s 430 9.232199 16 N s 133 7.431243 5 C pz 252 -6.884312 10 C s 14 -6.429350 1 O s 45 -5.999384 2 N py 228 5.820277 9 C px 287 5.267407 11 C py Vector 144 Occ=0.000000D+00 E= 4.858007D-01 MO Center= -9.6D-02, 1.1D+00, 1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 10.352060 8 C px 200 -9.664878 8 C py 194 8.835491 8 C s 432 8.760624 16 N py 430 8.636027 16 N s 169 7.385662 7 C s 431 -7.317713 16 N px 228 -6.266072 9 C px 546 -5.546556 23 H s 133 5.303519 5 C pz Vector 145 Occ=0.000000D+00 E= 4.966406D-01 MO Center= 5.7D-01, 1.2D-01, 1.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 12.266244 11 C px 102 -10.062355 4 C px 257 -9.252422 10 C px 200 -8.423904 8 C py 229 8.012454 9 C py 258 -7.946889 10 C py 132 7.780145 5 C py 316 7.737021 12 N py 44 7.010809 2 N px 287 6.921896 11 C py Vector 146 Occ=0.000000D+00 E= 5.015252D-01 MO Center= 2.6D-01, 4.4D-02, 1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.378387 7 C s 314 14.857783 12 N s 130 -11.094483 5 C s 43 11.038057 2 N s 228 8.112878 9 C px 372 -8.042260 14 O s 133 7.711354 5 C pz 257 -7.626648 10 C px 343 -6.418377 13 O s 102 5.532421 4 C px Vector 147 Occ=0.000000D+00 E= 5.060076D-01 MO Center= 2.2D-01, -6.8D-01, -9.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 23.946059 2 N s 314 13.006097 12 N s 257 -12.154536 10 C px 132 9.241848 5 C py 287 8.755023 11 C py 229 8.632147 9 C py 72 -8.333124 3 O s 315 7.874626 12 N px 258 -7.401231 10 C py 343 -7.262776 13 O s Vector 148 Occ=0.000000D+00 E= 5.154424D-01 MO Center= 3.6D-01, 4.0D-02, 2.7D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 23.591224 12 N s 169 20.339392 7 C s 430 -14.144444 16 N s 43 -13.799752 2 N s 257 -11.052176 10 C px 133 10.904486 5 C pz 200 9.762504 8 C py 130 -9.464115 5 C s 372 -8.674888 14 O s 459 8.084069 17 O s Vector 149 Occ=0.000000D+00 E= 5.304273D-01 MO Center= -1.1D+00, 3.7D-03, -1.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.872746 7 C s 430 15.298270 16 N s 199 14.628180 8 C px 200 -13.997439 8 C py 257 10.852950 10 C px 133 10.501785 5 C pz 431 -9.521325 16 N px 287 -8.924645 11 C py 432 8.805779 16 N py 130 -8.080655 5 C s Vector 150 Occ=0.000000D+00 E= 5.335994D-01 MO Center= 5.7D-01, -7.6D-01, 2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.923653 2 N s 72 -8.122126 3 O s 316 5.462824 12 N py 131 5.248315 5 C px 314 5.265152 12 N s 169 -5.169133 7 C s 343 -5.109235 13 O s 286 4.945102 11 C px 430 -4.341707 16 N s 223 4.319805 9 C s Vector 151 Occ=0.000000D+00 E= 5.385603D-01 MO Center= -3.6D-01, 9.5D-01, 1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -15.134447 16 N s 43 13.995200 2 N s 132 8.714279 5 C py 488 8.190909 18 O s 14 -7.440638 1 O s 459 6.241913 17 O s 126 -5.529183 5 C s 169 4.414862 7 C s 372 -4.016409 14 O s 402 4.008003 15 O px Vector 152 Occ=0.000000D+00 E= 5.491360D-01 MO Center= -9.9D-02, -1.6D-01, -1.1D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 24.769497 2 N s 314 -18.225405 12 N s 430 -18.237709 16 N s 169 16.481715 7 C s 257 13.353390 10 C px 103 12.526633 4 C py 372 12.309065 14 O s 102 11.896534 4 C px 401 10.863841 15 O s 14 -10.679738 1 O s Vector 153 Occ=0.000000D+00 E= 5.645754D-01 MO Center= 7.6D-01, 2.8D-01, 4.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 21.719047 12 N s 169 -15.807817 7 C s 430 -15.334309 16 N s 257 -12.912808 10 C px 343 -12.065167 13 O s 126 11.808382 5 C s 199 -9.564198 8 C px 133 -8.495786 5 C pz 102 -7.971548 4 C px 488 7.375736 18 O s Vector 154 Occ=0.000000D+00 E= 5.712463D-01 MO Center= -6.7D-01, 4.1D-01, -7.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 21.278627 16 N s 488 -17.378316 18 O s 314 13.838854 12 N s 169 -11.507164 7 C s 43 -11.111079 2 N s 200 -10.413483 8 C py 281 -9.881768 11 C s 229 8.706392 9 C py 258 -7.789294 10 C py 257 -7.710667 10 C px Vector 155 Occ=0.000000D+00 E= 5.783446D-01 MO Center= -5.5D-01, -9.7D-01, -7.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 33.315073 2 N s 72 -17.068325 3 O s 103 15.084732 4 C py 102 11.658177 4 C px 281 -9.235493 11 C s 44 -8.623263 2 N px 287 -6.463503 11 C py 130 -6.072803 5 C s 488 5.988164 18 O s 343 -5.587431 13 O s Vector 156 Occ=0.000000D+00 E= 5.827851D-01 MO Center= -1.4D-01, 4.4D-01, -2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 26.925921 16 N s 199 14.872164 8 C px 200 -13.622940 8 C py 169 12.283588 7 C s 488 -11.270494 18 O s 257 9.716349 10 C px 130 -8.405593 5 C s 223 -8.196190 9 C s 431 -7.645825 16 N px 459 -6.370880 17 O s Vector 157 Occ=0.000000D+00 E= 5.913647D-01 MO Center= 3.7D-01, -2.0D-01, -1.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 25.849090 16 N s 372 -12.690107 14 O s 459 -12.457916 17 O s 14 -11.246077 1 O s 169 11.255480 7 C s 72 10.445458 3 O s 316 -9.966107 12 N py 200 -9.815459 8 C py 343 9.706350 13 O s 126 -8.757241 5 C s Vector 158 Occ=0.000000D+00 E= 5.993079D-01 MO Center= -6.0D-01, 1.7D-01, -6.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.978226 7 C s 459 -20.803636 17 O s 133 15.106236 5 C pz 430 12.457547 16 N s 431 12.120926 16 N px 14 -11.310440 1 O s 432 10.495258 16 N py 488 10.444100 18 O s 257 -10.335255 10 C px 343 -9.875844 13 O s Vector 159 Occ=0.000000D+00 E= 6.027986D-01 MO Center= -7.0D-01, -3.0D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.920036 18 O s 72 10.216383 3 O s 430 -8.249570 16 N s 431 6.169170 16 N px 43 -6.075549 2 N s 194 5.947303 8 C s 314 -5.864981 12 N s 223 4.819757 9 C s 459 -4.834635 17 O s 97 4.743940 4 C s Vector 160 Occ=0.000000D+00 E= 6.071651D-01 MO Center= 2.3D-01, -2.2D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.223973 7 C s 430 18.147421 16 N s 126 15.185548 5 C s 43 14.403329 2 N s 314 -13.391316 12 N s 130 -12.937288 5 C s 343 11.200041 13 O s 257 10.882096 10 C px 133 9.536724 5 C pz 199 9.373770 8 C px Vector 161 Occ=0.000000D+00 E= 6.159694D-01 MO Center= -5.3D-01, -4.0D-01, -9.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 13.022021 2 N px 132 -12.737762 5 C py 286 12.448328 11 C px 343 -11.303651 13 O s 14 -11.038521 1 O s 72 10.833628 3 O s 169 10.765755 7 C s 316 10.702081 12 N py 430 7.936780 16 N s 257 -7.400913 10 C px Vector 162 Occ=0.000000D+00 E= 6.214643D-01 MO Center= 6.8D-01, 1.5D-01, 4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 20.343094 12 N py 372 19.049393 14 O s 459 -18.993116 17 O s 343 -17.199358 13 O s 430 14.370587 16 N s 258 -11.581447 10 C py 200 -10.857360 8 C py 103 -10.414976 4 C py 132 10.371337 5 C py 14 9.964961 1 O s Vector 163 Occ=0.000000D+00 E= 6.377333D-01 MO Center= -4.4D-01, -9.8D-01, -4.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.868304 1 O s 72 -17.627045 3 O s 44 -17.427102 2 N px 45 8.280731 2 N py 132 8.057383 5 C py 430 -8.018751 16 N s 316 -7.941356 12 N py 286 -7.899050 11 C px 46 -7.405447 2 N pz 343 6.511934 13 O s Vector 164 Occ=0.000000D+00 E= 6.407053D-01 MO Center= -9.7D-02, -2.0D-01, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.134086 7 C s 72 -7.309858 3 O s 257 7.018983 10 C px 488 -6.551668 18 O s 43 6.401803 2 N s 430 6.323608 16 N s 199 5.866759 8 C px 126 -5.757983 5 C s 223 5.474644 9 C s 314 -5.493924 12 N s Vector 165 Occ=0.000000D+00 E= 6.456169D-01 MO Center= 1.9D-01, 3.4D-01, -8.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 16.879482 18 O s 459 -15.684803 17 O s 372 -14.288993 14 O s 431 12.379128 16 N px 316 -11.980952 12 N py 343 10.329289 13 O s 228 9.382053 9 C px 432 8.931974 16 N py 169 -8.452252 7 C s 433 7.442982 16 N pz Vector 166 Occ=0.000000D+00 E= 6.574625D-01 MO Center= 6.0D-02, -6.0D-01, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.036974 7 C s 72 -11.828933 3 O s 316 -10.664892 12 N py 43 10.452283 2 N s 102 10.217993 4 C px 133 10.148123 5 C pz 44 -10.057519 2 N px 372 -8.797951 14 O s 343 8.321558 13 O s 130 -7.779938 5 C s Vector 167 Occ=0.000000D+00 E= 6.644319D-01 MO Center= -1.0D+00, -1.9D-01, -1.3D+00, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.434668 7 C s 459 9.392200 17 O s 430 -9.121933 16 N s 43 -8.760557 2 N s 165 8.217153 7 C s 252 -7.198267 10 C s 200 6.947001 8 C py 103 -6.397679 4 C py 431 -5.750652 16 N px 194 5.680127 8 C s Vector 168 Occ=0.000000D+00 E= 6.665879D-01 MO Center= -1.0D+00, -2.5D-01, -5.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.690926 2 N s 97 -13.955874 4 C s 14 -11.001530 1 O s 488 -9.840098 18 O s 431 -8.461205 16 N px 459 8.252196 17 O s 44 7.485092 2 N px 132 -7.360960 5 C py 103 6.547371 4 C py 194 6.316689 8 C s Vector 169 Occ=0.000000D+00 E= 6.752025D-01 MO Center= -7.2D-01, 2.9D-01, -1.5D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.964388 7 C s 165 10.620153 7 C s 133 8.380337 5 C pz 223 -8.355557 9 C s 194 6.964219 8 C s 130 -6.603912 5 C s 459 6.560991 17 O s 431 -6.382673 16 N px 488 -5.803783 18 O s 14 5.061471 1 O s Vector 170 Occ=0.000000D+00 E= 6.772698D-01 MO Center= -6.4D-01, -1.8D-01, -1.1D+00, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.330629 7 C s 133 8.086218 5 C pz 130 -7.728305 5 C s 430 6.988989 16 N s 199 5.410176 8 C px 165 5.140182 7 C s 72 -5.068141 3 O s 459 -5.016016 17 O s 44 -4.966166 2 N px 102 4.785517 4 C px Vector 171 Occ=0.000000D+00 E= 6.872627D-01 MO Center= 4.5D-01, 4.4D-01, -1.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -8.421757 10 C s 430 -8.307598 16 N s 194 7.981570 8 C s 314 5.398373 12 N s 131 4.201390 5 C px 315 -4.117395 12 N px 126 -4.072896 5 C s 223 3.556526 9 C s 281 -3.541338 11 C s 286 -3.454412 11 C px Vector 172 Occ=0.000000D+00 E= 6.906203D-01 MO Center= -3.4D-01, 2.2D-01, -5.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 12.691714 16 N s 316 12.043304 12 N py 286 10.686037 11 C px 44 10.541281 2 N px 72 10.444728 3 O s 343 -10.060965 13 O s 488 -9.703949 18 O s 14 -8.327474 1 O s 199 7.750837 8 C px 372 7.361563 14 O s Vector 173 Occ=0.000000D+00 E= 6.946879D-01 MO Center= -3.9D-01, 7.3D-01, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.577359 7 C s 130 -10.447540 5 C s 430 9.993794 16 N s 199 9.571932 8 C px 431 -9.219324 16 N px 488 -8.995652 18 O s 314 8.580642 12 N s 102 8.471156 4 C px 72 -8.116294 3 O s 133 7.635211 5 C pz Vector 174 Occ=0.000000D+00 E= 7.076792D-01 MO Center= -5.7D-03, 3.6D-01, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.697635 12 N s 126 6.920886 5 C s 252 -6.303177 10 C s 432 5.235730 16 N py 343 -5.032601 13 O s 194 4.960057 8 C s 229 4.526116 9 C py 43 -4.336251 2 N s 165 -4.157100 7 C s 459 -3.700213 17 O s Vector 175 Occ=0.000000D+00 E= 7.185799D-01 MO Center= -1.2D-01, 1.3D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -9.601948 12 N s 257 9.031055 10 C px 252 8.899384 10 C s 194 8.233332 8 C s 132 7.603371 5 C py 199 6.940146 8 C px 372 6.464444 14 O s 228 -6.423515 9 C px 223 -6.361897 9 C s 126 -6.109157 5 C s Vector 176 Occ=0.000000D+00 E= 7.289634D-01 MO Center= -2.7D-01, -1.4D-01, -6.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.353996 7 C s 126 -14.526817 5 C s 130 -12.453229 5 C s 165 12.276194 7 C s 133 8.989149 5 C pz 97 8.359383 4 C s 102 7.974943 4 C px 316 -6.075814 12 N py 172 5.999827 7 C pz 314 -5.705374 12 N s Vector 177 Occ=0.000000D+00 E= 7.315787D-01 MO Center= 2.1D-01, 2.1D-01, 1.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.594174 12 N s 546 7.430970 23 H s 252 -7.303514 10 C s 459 -4.664484 17 O s 372 -4.537819 14 O s 401 -4.239111 15 O s 44 -3.792550 2 N px 431 3.801376 16 N px 126 3.757129 5 C s 257 -3.751079 10 C px Vector 178 Occ=0.000000D+00 E= 7.396939D-01 MO Center= -2.9D-01, -1.2D-01, -6.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.151154 7 C s 130 -11.233176 5 C s 43 9.739530 2 N s 133 9.212325 5 C pz 430 7.164880 16 N s 165 6.868441 7 C s 172 6.286027 7 C pz 198 -6.180688 8 C s 459 -5.669059 17 O s 223 -5.591161 9 C s Vector 179 Occ=0.000000D+00 E= 7.480628D-01 MO Center= -1.6D-01, 1.7D-01, 2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.271941 5 C s 252 11.752112 10 C s 281 -9.223853 11 C s 131 -8.602872 5 C px 546 -7.660962 23 H s 314 -7.444850 12 N s 287 6.023447 11 C py 194 -5.962496 8 C s 343 5.849048 13 O s 430 5.701242 16 N s Vector 180 Occ=0.000000D+00 E= 7.590487D-01 MO Center= -2.4D-02, 8.4D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 12.913916 23 H s 401 -10.280128 15 O s 200 10.042452 8 C py 223 8.652254 9 C s 169 6.650218 7 C s 316 -6.082579 12 N py 372 -5.317062 14 O s 130 -5.215978 5 C s 194 5.156941 8 C s 132 -5.113476 5 C py Vector 181 Occ=0.000000D+00 E= 7.696634D-01 MO Center= -1.1D+00, -1.1D-01, -1.7D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 25.960191 7 C s 165 10.909587 7 C s 130 -8.918862 5 C s 131 8.067413 5 C px 286 6.550573 11 C px 516 -5.643596 20 H s 506 -5.248011 19 H s 257 -5.115278 10 C px 526 -4.701302 21 H s 172 4.591050 7 C pz Vector 182 Occ=0.000000D+00 E= 7.800475D-01 MO Center= 4.8D-02, -7.8D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.457436 7 C s 130 -13.865108 5 C s 43 12.718659 2 N s 430 9.921296 16 N s 133 9.729167 5 C pz 287 -8.392078 11 C py 546 -7.393341 23 H s 102 6.984244 4 C px 536 -6.896678 22 H s 199 6.578416 8 C px Vector 183 Occ=0.000000D+00 E= 8.006643D-01 MO Center= 5.6D-02, -3.5D-01, 3.9D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.255699 9 C s 169 9.195141 7 C s 401 -6.669230 15 O s 131 -6.541292 5 C px 281 5.161147 11 C s 252 -5.097052 10 C s 133 4.794142 5 C pz 165 4.277724 7 C s 43 4.126277 2 N s 126 3.790212 5 C s Vector 184 Occ=0.000000D+00 E= 8.076012D-01 MO Center= 2.6D-01, -2.1D-01, 7.0D-03, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.860996 7 C s 130 -15.784375 5 C s 43 12.263678 2 N s 102 10.720172 4 C px 133 10.537236 5 C pz 199 8.213622 8 C px 281 -6.710991 11 C s 72 -6.638184 3 O s 430 6.383822 16 N s 198 -6.019259 8 C s Vector 185 Occ=0.000000D+00 E= 8.109501D-01 MO Center= -1.3D-01, -4.7D-01, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.006159 4 C s 43 -14.166277 2 N s 430 12.722563 16 N s 252 -11.329932 10 C s 314 9.751374 12 N s 223 9.230194 9 C s 194 -9.019583 8 C s 401 -6.709459 15 O s 488 -6.361069 18 O s 546 6.305486 23 H s Vector 186 Occ=0.000000D+00 E= 8.272160D-01 MO Center= -2.3D-01, 7.9D-03, -2.0D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.466088 16 N s 169 12.365147 7 C s 194 -9.960096 8 C s 165 9.875545 7 C s 130 -7.833964 5 C s 199 6.639645 8 C px 102 5.545478 4 C px 223 4.844385 9 C s 133 4.513865 5 C pz 129 4.354592 5 C pz Vector 187 Occ=0.000000D+00 E= 8.375820D-01 MO Center= 4.6D-01, 2.8D-01, 6.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.290521 9 C s 310 -7.456782 12 N s 195 -6.625263 8 C px 430 -6.321422 16 N s 97 -5.969438 4 C s 194 -5.974987 8 C s 224 -5.404977 9 C px 229 5.135330 9 C py 169 -4.852975 7 C s 165 4.548294 7 C s Vector 188 Occ=0.000000D+00 E= 8.481674D-01 MO Center= 3.3D-01, -6.1D-01, 6.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 17.723572 10 C s 43 -12.075430 2 N s 130 11.539658 5 C s 169 -10.836786 7 C s 314 -9.962902 12 N s 281 -7.026707 11 C s 223 -6.728655 9 C s 97 6.576097 4 C s 198 5.683070 8 C s 133 -5.625082 5 C pz Vector 189 Occ=0.000000D+00 E= 8.497463D-01 MO Center= 2.9D-01, 2.6D-01, 1.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.344152 7 C s 169 8.508813 7 C s 430 7.388534 16 N s 130 -6.083647 5 C s 546 5.706425 23 H s 194 -5.667301 8 C s 199 5.602553 8 C px 314 -5.527773 12 N s 401 -5.053945 15 O s 126 -4.874615 5 C s Vector 190 Occ=0.000000D+00 E= 8.679583D-01 MO Center= 5.9D-01, -3.0D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.122505 9 C s 194 -9.793108 8 C s 39 -6.554677 2 N s 430 6.439505 16 N s 97 6.364698 4 C s 310 6.139430 12 N s 488 -4.776205 18 O s 546 4.287101 23 H s 130 -4.126478 5 C s 281 -4.067725 11 C s Vector 191 Occ=0.000000D+00 E= 8.712418D-01 MO Center= 2.1D-01, 8.0D-01, 1.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 7.303701 23 H s 223 -5.737554 9 C s 401 -5.553986 15 O s 165 5.164528 7 C s 314 5.148831 12 N s 194 -4.447694 8 C s 281 4.206900 11 C s 254 3.964252 10 C py 430 3.908542 16 N s 257 -3.724912 10 C px Vector 192 Occ=0.000000D+00 E= 8.840633D-01 MO Center= -4.5D-01, -2.8D-01, -3.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.798073 4 C s 126 -11.982708 5 C s 169 11.033408 7 C s 165 10.819871 7 C s 223 -10.293064 9 C s 194 8.555801 8 C s 133 6.909680 5 C pz 43 -5.108692 2 N s 282 4.635079 11 C px 401 4.403940 15 O s Vector 193 Occ=0.000000D+00 E= 8.859914D-01 MO Center= -6.3D-01, 2.1D-01, -4.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.750732 7 C s 426 -8.732418 16 N s 43 7.875746 2 N s 252 6.850791 10 C s 97 -6.112096 4 C s 130 -6.057801 5 C s 430 5.251911 16 N s 126 -4.705916 5 C s 223 -4.644580 9 C s 199 4.031203 8 C px Vector 194 Occ=0.000000D+00 E= 8.924288D-01 MO Center= -3.4D-02, -2.4D-01, 2.1D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 7.909368 23 H s 98 -6.907664 4 C px 281 6.757587 11 C s 128 6.360451 5 C py 195 6.339338 8 C px 401 -5.995448 15 O s 223 -5.804000 9 C s 430 5.749234 16 N s 39 -5.695671 2 N s 426 5.419320 16 N s Vector 195 Occ=0.000000D+00 E= 9.066880D-01 MO Center= -3.8D-01, 1.8D-01, -1.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.938676 11 C s 97 -9.163255 4 C s 254 5.186269 10 C py 165 -4.815220 7 C s 426 -4.370636 16 N s 45 4.003620 2 N py 225 3.906878 9 C py 132 3.716926 5 C py 224 -3.692267 9 C px 196 -3.548919 8 C py Vector 196 Occ=0.000000D+00 E= 9.118099D-01 MO Center= 3.4D-01, 3.5D-01, 2.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.086998 11 C s 257 6.233070 10 C px 224 -6.097458 9 C px 254 5.839771 10 C py 252 -5.770687 10 C s 546 4.975868 23 H s 199 4.829507 8 C px 228 -4.806642 9 C px 283 4.344410 11 C py 126 4.062542 5 C s Vector 197 Occ=0.000000D+00 E= 9.205714D-01 MO Center= 5.1D-02, -1.3D-01, -5.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 22.644068 11 C s 252 -13.954952 10 C s 97 -11.098424 4 C s 98 -8.890613 4 C px 401 7.090800 15 O s 546 -7.087616 23 H s 430 -6.289368 16 N s 43 -6.234359 2 N s 102 -5.145715 4 C px 199 -4.792334 8 C px Vector 198 Occ=0.000000D+00 E= 9.325661D-01 MO Center= -5.0D-01, 5.2D-01, -4.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.781072 7 C s 194 -10.396765 8 C s 169 -9.485880 7 C s 223 8.818015 9 C s 401 -6.336373 15 O s 546 5.514057 23 H s 459 -5.050560 17 O s 130 4.626002 5 C s 97 -4.493249 4 C s 129 4.416735 5 C pz Vector 199 Occ=0.000000D+00 E= 9.591600D-01 MO Center= 5.8D-02, -2.0D-01, 2.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.566685 16 N s 39 5.545788 2 N s 401 -5.231833 15 O s 225 5.102753 9 C py 430 4.768494 16 N s 252 4.497017 10 C s 43 4.373632 2 N s 196 -3.946544 8 C py 253 -3.480271 10 C px 194 -3.284985 8 C s Vector 200 Occ=0.000000D+00 E= 9.673655D-01 MO Center= -1.4D-01, -4.5D-01, -3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.786101 7 C s 133 9.185956 5 C pz 39 7.089774 2 N s 130 -6.125142 5 C s 310 5.032165 12 N s 281 -4.891544 11 C s 401 -4.801465 15 O s 199 4.643656 8 C px 99 4.576718 4 C py 43 4.512965 2 N s Vector 201 Occ=0.000000D+00 E= 9.846243D-01 MO Center= 1.1D+00, -4.3D-02, 3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.459926 7 C s 133 3.603121 5 C pz 259 3.432703 10 C pz 223 -3.207084 9 C s 317 -2.987690 12 N pz 316 -2.866406 12 N py 102 2.689755 4 C px 103 2.512205 4 C py 426 2.477646 16 N s 287 -2.204931 11 C py Vector 202 Occ=0.000000D+00 E= 9.909503D-01 MO Center= -1.0D+00, -5.0D-02, -6.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 -3.936824 8 C py 132 3.613012 5 C py 201 2.919331 8 C pz 104 -2.852459 4 C pz 401 2.746758 15 O s 252 -2.672887 10 C s 196 2.383067 8 C py 432 2.326062 16 N py 103 -2.242129 4 C py 546 -2.116068 23 H s Vector 203 Occ=0.000000D+00 E= 9.996826D-01 MO Center= -7.3D-01, -7.3D-02, -5.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.447540 10 C s 310 -4.121441 12 N s 254 4.081441 10 C py 223 -3.988410 9 C s 201 3.925675 8 C pz 104 -3.791759 4 C pz 257 3.613620 10 C px 102 3.455858 4 C px 286 -3.135827 11 C px 44 -3.088722 2 N px Vector 204 Occ=0.000000D+00 E= 1.014894D+00 MO Center= -2.9D-01, 2.5D-02, -5.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.035720 10 C s 225 5.857608 9 C py 401 -5.791912 15 O s 97 5.727617 4 C s 281 -5.156506 11 C s 430 5.108016 16 N s 310 -4.511291 12 N s 39 -4.244701 2 N s 196 -4.028348 8 C py 99 -2.944592 4 C py Vector 205 Occ=0.000000D+00 E= 1.024250D+00 MO Center= 3.9D-02, -4.1D-01, -2.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.387668 8 C s 426 -6.528095 16 N s 314 -5.994279 12 N s 43 5.926713 2 N s 126 -5.663223 5 C s 310 -5.485413 12 N s 132 4.321948 5 C py 98 -4.297378 4 C px 253 4.302843 10 C px 281 4.222750 11 C s Vector 206 Occ=0.000000D+00 E= 1.033385D+00 MO Center= 6.3D-01, 1.7D-01, 2.9D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.336711 9 C s 254 -7.800075 10 C py 252 -7.501470 10 C s 126 -6.933569 5 C s 224 4.327023 9 C px 282 -3.963835 11 C px 431 3.676127 16 N px 401 -3.600643 15 O s 314 3.577909 12 N s 281 -3.432731 11 C s Vector 207 Occ=0.000000D+00 E= 1.048234D+00 MO Center= 1.4D+00, 2.3D-01, 4.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.589284 5 C s 310 -8.613566 12 N s 314 7.658247 12 N s 254 -5.415939 10 C py 165 -4.980834 7 C s 252 4.983550 10 C s 311 4.784804 12 N px 253 4.654123 10 C px 196 4.619864 8 C py 225 -4.374314 9 C py Vector 208 Occ=0.000000D+00 E= 1.049735D+00 MO Center= -1.1D+00, -8.1D-01, -6.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.753329 2 N s 126 9.809101 5 C s 39 -6.658200 2 N s 430 -5.551671 16 N s 99 -4.709807 4 C py 223 -4.441039 9 C s 14 -4.402809 1 O s 195 4.120414 8 C px 97 4.061253 4 C s 41 -3.692793 2 N py Vector 209 Occ=0.000000D+00 E= 1.058489D+00 MO Center= -1.8D-01, 4.3D-01, 3.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.594031 5 C s 252 -11.892855 10 C s 430 10.670206 16 N s 194 -8.119536 8 C s 225 -5.693512 9 C py 97 -5.508229 4 C s 459 -5.297713 17 O s 99 -4.834542 4 C py 228 4.706127 9 C px 223 4.488758 9 C s Vector 210 Occ=0.000000D+00 E= 1.070774D+00 MO Center= 1.0D-01, -3.3D-02, -1.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.626121 5 C s 169 -7.222998 7 C s 281 -7.251510 11 C s 165 -5.672306 7 C s 130 5.157069 5 C s 224 4.982956 9 C px 43 -4.671592 2 N s 194 4.547969 8 C s 97 -4.472519 4 C s 133 -4.464852 5 C pz Vector 211 Occ=0.000000D+00 E= 1.082441D+00 MO Center= 8.1D-02, 1.4D-01, -2.4D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.426968 8 C s 426 -7.634739 16 N s 165 5.949295 7 C s 223 -4.992650 9 C s 196 4.795582 8 C py 169 4.424172 7 C s 253 -4.343154 10 C px 126 -4.310711 5 C s 431 -3.997566 16 N px 310 3.947574 12 N s Vector 212 Occ=0.000000D+00 E= 1.106505D+00 MO Center= 3.0D-01, 1.1D+00, 1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.251129 5 C s 224 11.240848 9 C px 194 10.618431 8 C s 169 -8.261413 7 C s 426 -7.847380 16 N s 252 -7.799905 10 C s 196 7.403972 8 C py 254 -6.058635 10 C py 430 -5.721122 16 N s 165 -5.510001 7 C s Vector 213 Occ=0.000000D+00 E= 1.116983D+00 MO Center= 2.0D-01, -1.1D-01, 1.8D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.921330 11 C s 97 -6.333511 4 C s 310 -6.037758 12 N s 253 5.613980 10 C px 252 -5.525785 10 C s 194 -5.339322 8 C s 43 5.280108 2 N s 223 5.048894 9 C s 430 -4.509120 16 N s 165 4.284799 7 C s Vector 214 Occ=0.000000D+00 E= 1.124393D+00 MO Center= 1.5D-01, 5.5D-02, 4.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.151763 5 C s 169 -7.850740 7 C s 194 -7.655205 8 C s 43 -6.947821 2 N s 99 -6.281329 4 C py 254 4.999354 10 C py 130 4.806558 5 C s 283 4.654092 11 C py 224 -4.214573 9 C px 282 3.764930 11 C px Vector 215 Occ=0.000000D+00 E= 1.144786D+00 MO Center= -4.3D-01, -4.5D-01, -3.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.228067 9 C s 252 -10.459434 10 C s 126 -9.153558 5 C s 97 -9.025138 4 C s 253 8.583230 10 C px 281 8.535677 11 C s 430 6.759657 16 N s 43 -5.603569 2 N s 132 -5.376042 5 C py 39 5.242854 2 N s Vector 216 Occ=0.000000D+00 E= 1.154279D+00 MO Center= 4.3D-01, -1.4D-01, 4.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -11.731136 8 C s 126 11.069014 5 C s 97 -9.963328 4 C s 281 9.051034 11 C s 223 7.117884 9 C s 253 5.674452 10 C px 43 -5.108995 2 N s 282 -4.419404 11 C px 196 4.259828 8 C py 225 -4.052590 9 C py Vector 217 Occ=0.000000D+00 E= 1.161102D+00 MO Center= -4.2D-01, -4.2D-01, -4.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.606277 5 C s 310 8.869848 12 N s 252 -8.355927 10 C s 43 5.683427 2 N s 39 -5.565968 2 N s 196 5.424200 8 C py 253 -4.896814 10 C px 131 -4.420876 5 C px 99 -3.617300 4 C py 224 3.470902 9 C px Vector 218 Occ=0.000000D+00 E= 1.172888D+00 MO Center= -3.4D-01, -8.6D-02, -3.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.426794 5 C s 169 5.051030 7 C s 426 -4.900348 16 N s 224 -4.493833 9 C px 194 -4.331230 8 C s 195 -3.720130 8 C px 310 -3.619718 12 N s 368 2.680987 14 O s 200 2.662321 8 C py 132 -2.539393 5 C py Vector 219 Occ=0.000000D+00 E= 1.175221D+00 MO Center= 1.6D+00, -2.5D-01, 4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.999602 10 C s 343 -4.807631 13 O s 430 -4.646166 16 N s 311 3.466986 12 N px 314 3.345087 12 N s 281 -3.218616 11 C s 372 -3.233253 14 O s 310 2.797484 12 N s 286 2.725873 11 C px 488 2.468583 18 O s Vector 220 Occ=0.000000D+00 E= 1.185837D+00 MO Center= -3.3D-01, 2.2D-01, -4.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.257561 9 C s 252 -11.545004 10 C s 281 11.299939 11 C s 126 10.440963 5 C s 97 -9.531507 4 C s 165 8.847673 7 C s 253 7.781716 10 C px 225 -7.314787 9 C py 196 6.915741 8 C py 169 6.703639 7 C s Vector 221 Occ=0.000000D+00 E= 1.187941D+00 MO Center= -4.6D-01, -2.9D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.523527 16 N s 39 5.651985 2 N s 126 -4.997532 5 C s 195 4.789067 8 C px 127 -4.542834 5 C px 401 -4.545338 15 O s 165 4.374693 7 C s 196 -3.880598 8 C py 14 -3.529173 1 O s 43 3.488909 2 N s Vector 222 Occ=0.000000D+00 E= 1.192878D+00 MO Center= -6.4D-01, 1.2D+00, -3.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.975526 5 C s 97 -8.330304 4 C s 426 -7.635844 16 N s 459 6.884990 17 O s 281 5.046207 11 C s 99 -4.518421 4 C py 430 -4.448435 16 N s 127 4.247472 5 C px 196 4.265521 8 C py 252 -4.145441 10 C s Vector 223 Occ=0.000000D+00 E= 1.199232D+00 MO Center= -1.1D-02, -1.6D+00, -9.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.247997 7 C s 165 4.950600 7 C s 194 -4.303649 8 C s 281 3.670953 11 C s 223 3.544781 9 C s 310 -3.502032 12 N s 430 -3.339706 16 N s 343 3.297947 13 O s 43 3.171944 2 N s 126 -3.175512 5 C s Vector 224 Occ=0.000000D+00 E= 1.206051D+00 MO Center= -1.7D-01, -9.6D-03, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.633262 11 C s 252 7.494716 10 C s 223 -6.748082 9 C s 253 -5.331770 10 C px 194 5.152357 8 C s 283 -3.820046 11 C py 39 3.351435 2 N s 43 3.323838 2 N s 225 3.264628 9 C py 103 2.825421 4 C py Vector 225 Occ=0.000000D+00 E= 1.209946D+00 MO Center= 6.5D-01, -1.3D+00, 7.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.903447 5 C s 97 -5.599705 4 C s 165 -3.737314 7 C s 43 -3.408771 2 N s 194 3.012815 8 C s 223 -2.801271 9 C s 169 -2.754863 7 C s 257 2.716429 10 C px 228 -2.522638 9 C px 286 -2.451450 11 C px Vector 226 Occ=0.000000D+00 E= 1.214185D+00 MO Center= 8.2D-02, 1.1D-01, 2.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.625203 7 C s 39 -6.316805 2 N s 426 5.812773 16 N s 165 5.452045 7 C s 99 -5.065113 4 C py 132 4.990403 5 C py 223 4.880105 9 C s 130 -4.411342 5 C s 281 4.389582 11 C s 133 4.259163 5 C pz Vector 227 Occ=0.000000D+00 E= 1.226928D+00 MO Center= -5.6D-01, -8.8D-01, -4.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.910810 2 N s 72 -8.007251 3 O s 39 6.600007 2 N s 165 -6.104957 7 C s 281 5.654766 11 C s 103 5.507062 4 C py 194 -5.258409 8 C s 287 -5.025860 11 C py 314 4.448339 12 N s 14 -4.010299 1 O s Vector 228 Occ=0.000000D+00 E= 1.228887D+00 MO Center= 3.9D-01, 1.3D+00, 3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.660486 9 C s 252 -6.018985 10 C s 194 -5.188874 8 C s 253 4.808547 10 C px 126 4.620136 5 C s 310 -4.243002 12 N s 97 -4.134420 4 C s 225 -3.911061 9 C py 201 -3.471585 8 C pz 314 -2.871028 12 N s Vector 229 Occ=0.000000D+00 E= 1.232175D+00 MO Center= 1.1D+00, 3.5D-01, 2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.178597 7 C s 372 -5.132171 14 O s 169 4.380136 7 C s 194 3.784420 8 C s 316 -3.718522 12 N py 312 -3.546906 12 N py 426 -3.287353 16 N s 310 3.210896 12 N s 126 -3.192538 5 C s 14 3.163555 1 O s Vector 230 Occ=0.000000D+00 E= 1.238877D+00 MO Center= -7.5D-02, 8.3D-01, 2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 11.990127 16 N s 314 6.717149 12 N s 169 5.792988 7 C s 488 -5.553607 18 O s 200 -5.446410 8 C py 281 4.814704 11 C s 459 -4.402119 17 O s 343 -4.359597 13 O s 133 3.997689 5 C pz 401 -3.997168 15 O s Vector 231 Occ=0.000000D+00 E= 1.241439D+00 MO Center= 6.2D-01, 4.6D-01, 3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 16.219749 10 C s 281 -10.915150 11 C s 283 -6.612575 11 C py 253 -6.347193 10 C px 39 6.096558 2 N s 225 4.938120 9 C py 99 4.746953 4 C py 546 -4.366503 23 H s 195 -4.155691 8 C px 169 3.882448 7 C s Vector 232 Occ=0.000000D+00 E= 1.249465D+00 MO Center= 5.6D-02, 2.5D-01, 8.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.189322 5 C s 281 6.661305 11 C s 97 -5.952269 4 C s 194 -5.378625 8 C s 99 -4.609666 4 C py 223 4.349380 9 C s 253 4.288995 10 C px 426 4.277014 16 N s 310 -4.023971 12 N s 132 3.477928 5 C py Vector 233 Occ=0.000000D+00 E= 1.257857D+00 MO Center= -6.6D-01, -4.8D-01, -3.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.643387 8 C s 14 7.051535 1 O s 43 -6.953791 2 N s 97 6.471371 4 C s 281 -6.471963 11 C s 126 -5.637221 5 C s 252 -5.261995 10 C s 310 5.230181 12 N s 314 4.800414 12 N s 372 -4.704457 14 O s Vector 234 Occ=0.000000D+00 E= 1.260681D+00 MO Center= 2.5D-01, 2.1D-01, -4.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.366069 9 C s 194 -11.697370 8 C s 169 -7.387685 7 C s 97 -5.645959 4 C s 126 5.624124 5 C s 253 5.290982 10 C px 372 -5.281469 14 O s 459 -5.259314 17 O s 310 -5.184134 12 N s 165 -5.032592 7 C s Vector 235 Occ=0.000000D+00 E= 1.265014D+00 MO Center= 7.3D-01, -6.7D-03, 7.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.730072 8 C s 314 7.738691 12 N s 372 -7.725692 14 O s 43 -6.948608 2 N s 223 -6.288783 9 C s 72 5.092233 3 O s 310 5.062136 12 N s 426 -4.112905 16 N s 224 3.850416 9 C px 257 -3.531813 10 C px Vector 236 Occ=0.000000D+00 E= 1.269559D+00 MO Center= -6.1D-01, 5.3D-01, 7.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -8.802597 18 O s 72 8.490637 3 O s 431 -6.301075 16 N px 44 5.983968 2 N px 223 5.741138 9 C s 169 -5.712050 7 C s 343 -5.139445 13 O s 316 5.022494 12 N py 372 5.012905 14 O s 14 -4.837899 1 O s Vector 237 Occ=0.000000D+00 E= 1.283175D+00 MO Center= -3.6D-01, -6.4D-01, -3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.885115 10 C s 430 7.254108 16 N s 169 6.675490 7 C s 223 -6.568606 9 C s 97 -6.156222 4 C s 488 -5.625366 18 O s 195 5.585812 8 C px 130 -5.397819 5 C s 199 5.180404 8 C px 426 5.169879 16 N s Vector 238 Occ=0.000000D+00 E= 1.288317D+00 MO Center= -4.6D-01, -4.7D-01, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.579656 17 O s 43 8.533957 2 N s 39 8.014911 2 N s 14 -7.680259 1 O s 488 -7.512194 18 O s 372 -7.045261 14 O s 431 -6.597159 16 N px 126 -6.549114 5 C s 169 6.302794 7 C s 343 6.289858 13 O s Vector 239 Occ=0.000000D+00 E= 1.290733D+00 MO Center= -7.4D-02, -4.7D-01, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.495227 5 C s 314 6.847632 12 N s 43 -6.335025 2 N s 372 -6.309925 14 O s 459 6.293166 17 O s 194 -5.261827 8 C s 97 -5.221171 4 C s 432 -4.781793 16 N py 252 4.666961 10 C s 131 -4.467530 5 C px Vector 240 Occ=0.000000D+00 E= 1.298960D+00 MO Center= -2.0D-01, -2.6D-01, -9.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.024427 12 N s 169 9.492326 7 C s 72 8.199157 3 O s 343 -7.592786 13 O s 97 6.763702 4 C s 281 -6.331871 11 C s 14 -5.765718 1 O s 44 5.671551 2 N px 488 5.563938 18 O s 310 5.134334 12 N s Vector 241 Occ=0.000000D+00 E= 1.302653D+00 MO Center= -5.6D-01, -6.9D-01, -6.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.097754 5 C s 165 -9.579845 7 C s 169 -8.674330 7 C s 314 -6.835945 12 N s 43 6.223052 2 N s 343 6.075819 13 O s 133 -4.364935 5 C pz 257 4.091116 10 C px 130 3.955926 5 C s 103 3.687896 4 C py Vector 242 Occ=0.000000D+00 E= 1.311812D+00 MO Center= 1.7D-01, 4.0D-01, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.569086 8 C s 281 -9.144110 11 C s 343 8.024454 13 O s 223 -7.555588 9 C s 252 6.008603 10 C s 314 -4.607855 12 N s 283 -4.393381 11 C py 316 -4.344478 12 N py 195 4.187790 8 C px 224 3.847639 9 C px Vector 243 Occ=0.000000D+00 E= 1.318324D+00 MO Center= -1.0D+00, 6.3D-01, -3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.286698 17 O s 488 -7.938658 18 O s 223 -7.367131 9 C s 126 -7.030126 5 C s 314 6.392289 12 N s 430 -6.291671 16 N s 397 5.089286 15 O s 194 4.967621 8 C s 97 4.864629 4 C s 254 4.817596 10 C py Vector 244 Occ=0.000000D+00 E= 1.333950D+00 MO Center= 1.3D-01, 2.0D-01, -5.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 21.441971 11 C s 169 12.704236 7 C s 252 -8.551735 10 C s 72 7.637457 3 O s 343 7.625790 13 O s 314 -7.163706 12 N s 430 7.019856 16 N s 133 6.757757 5 C pz 223 -6.692122 9 C s 253 6.217341 10 C px Vector 245 Occ=0.000000D+00 E= 1.338923D+00 MO Center= 3.3D-01, 4.9D-02, 9.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.801380 4 C s 254 13.417217 10 C py 43 -11.297385 2 N s 282 9.923732 11 C px 224 -9.201265 9 C px 223 -8.168273 9 C s 194 -7.829781 8 C s 14 6.329361 1 O s 225 6.179439 9 C py 98 5.858948 4 C px Vector 246 Occ=0.000000D+00 E= 1.340909D+00 MO Center= -4.0D-01, -4.7D-01, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.716125 7 C s 14 -9.171624 1 O s 43 9.104881 2 N s 133 7.139612 5 C pz 252 -6.691183 10 C s 97 6.217584 4 C s 130 -5.968342 5 C s 314 5.869371 12 N s 223 5.010575 9 C s 194 -4.963735 8 C s Vector 247 Occ=0.000000D+00 E= 1.354417D+00 MO Center= 4.5D-02, 2.6D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 13.365280 16 N s 223 -11.978598 9 C s 488 -9.790804 18 O s 126 8.844633 5 C s 252 -7.049455 10 C s 372 -6.961043 14 O s 195 6.402238 8 C px 281 6.091232 11 C s 316 -5.599236 12 N py 455 5.426562 17 O s Vector 248 Occ=0.000000D+00 E= 1.356505D+00 MO Center= -6.2D-01, -1.2D+00, -3.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.084723 2 N s 430 9.313005 16 N s 126 -7.862239 5 C s 68 7.230570 3 O s 14 -7.012607 1 O s 372 -6.706350 14 O s 459 -6.083495 17 O s 103 5.783270 4 C py 314 5.462188 12 N s 72 -4.836162 3 O s Vector 249 Occ=0.000000D+00 E= 1.368333D+00 MO Center= 6.0D-01, 1.7D-01, 3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.488112 1 O s 430 7.800288 16 N s 459 -7.395138 17 O s 98 6.856547 4 C px 252 -6.779470 10 C s 282 6.720137 11 C px 372 -6.355533 14 O s 126 6.321214 5 C s 314 6.255384 12 N s 195 -5.331402 8 C px Vector 250 Occ=0.000000D+00 E= 1.376929D+00 MO Center= -4.6D-01, 1.4D+00, 2.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.903615 16 N s 459 -12.155674 17 O s 169 10.853919 7 C s 43 8.730456 2 N s 126 -7.359218 5 C s 484 7.045439 18 O s 432 6.834851 16 N py 200 -6.667418 8 C py 199 6.548910 8 C px 130 -5.956968 5 C s Vector 251 Occ=0.000000D+00 E= 1.378601D+00 MO Center= 3.4D-01, 1.4D-02, 2.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.890843 11 C s 314 -9.130108 12 N s 343 8.413359 13 O s 43 -8.356046 2 N s 72 7.679832 3 O s 98 -7.122359 4 C px 97 -6.709143 4 C s 225 5.946239 9 C py 257 5.383149 10 C px 252 5.125272 10 C s Vector 252 Occ=0.000000D+00 E= 1.386023D+00 MO Center= -2.0D-01, -7.0D-01, -1.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.311938 4 C s 223 -10.170382 9 C s 281 -9.311673 11 C s 282 9.030646 11 C px 14 7.695293 1 O s 254 7.564113 10 C py 430 -7.349045 16 N s 252 -7.251604 10 C s 98 7.091980 4 C px 459 6.714355 17 O s Vector 253 Occ=0.000000D+00 E= 1.393937D+00 MO Center= 6.4D-01, 4.7D-01, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.659964 12 N s 343 -11.243772 13 O s 223 -7.978284 9 C s 339 6.987148 13 O s 488 -6.914704 18 O s 257 -5.667012 10 C px 430 5.504483 16 N s 316 4.706803 12 N py 254 -4.564020 10 C py 281 -4.346495 11 C s Vector 254 Occ=0.000000D+00 E= 1.404230D+00 MO Center= 4.6D-03, 6.1D-01, -2.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.375730 7 C s 314 -12.847679 12 N s 372 12.286766 14 O s 97 12.208004 4 C s 194 11.946760 8 C s 281 -10.277731 11 C s 126 -8.587745 5 C s 252 8.226064 10 C s 133 7.072781 5 C pz 257 6.970692 10 C px Vector 255 Occ=0.000000D+00 E= 1.411314D+00 MO Center= -5.2D-01, 2.8D-01, -3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 10.000663 17 O s 225 -7.895326 9 C py 223 7.821824 9 C s 126 7.358475 5 C s 72 7.086911 3 O s 132 -7.048654 5 C py 14 -6.729528 1 O s 44 6.594569 2 N px 252 -6.517589 10 C s 314 -5.653187 12 N s Vector 256 Occ=0.000000D+00 E= 1.422316D+00 MO Center= -5.1D-01, -4.6D-02, -3.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.469802 18 O s 43 -9.239093 2 N s 97 9.248856 4 C s 223 9.168895 9 C s 459 -8.340301 17 O s 431 7.749077 16 N px 165 -6.449164 7 C s 169 -6.455969 7 C s 372 6.107495 14 O s 316 5.858486 12 N py Vector 257 Occ=0.000000D+00 E= 1.428484D+00 MO Center= -4.4D-01, -3.9D-02, -2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -17.682205 4 C s 43 16.801911 2 N s 488 10.045019 18 O s 126 8.477353 5 C s 14 -7.745695 1 O s 397 7.767827 15 O s 430 -7.433249 16 N s 225 -6.214527 9 C py 223 5.657401 9 C s 103 5.585510 4 C py Vector 258 Occ=0.000000D+00 E= 1.433201D+00 MO Center= -3.8D-01, -1.1D-01, -3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.854283 2 N s 459 10.703458 17 O s 72 -9.596245 3 O s 488 -7.378590 18 O s 431 -5.918977 16 N px 68 5.469436 3 O s 430 -5.046933 16 N s 44 -4.957893 2 N px 281 -4.905537 11 C s 455 -4.747318 17 O s Vector 259 Occ=0.000000D+00 E= 1.436952D+00 MO Center= -3.4D-01, -7.0D-01, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.010880 5 C s 194 -15.799072 8 C s 72 -11.591093 3 O s 14 10.458355 1 O s 314 -10.384263 12 N s 44 -9.016125 2 N px 257 6.832728 10 C px 97 -6.240181 4 C s 99 -6.101704 4 C py 165 6.077781 7 C s Vector 260 Occ=0.000000D+00 E= 1.442628D+00 MO Center= -9.3D-01, -2.5D-01, -5.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.877577 16 N s 281 -11.665222 11 C s 72 9.599601 3 O s 488 -9.457632 18 O s 44 7.816461 2 N px 169 7.199494 7 C s 254 -6.516065 10 C py 194 -5.519951 8 C s 43 -5.287456 2 N s 165 5.229481 7 C s Vector 261 Occ=0.000000D+00 E= 1.449213D+00 MO Center= 3.5D-01, -7.7D-02, 5.5D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 11.162883 10 C py 281 8.147877 11 C s 194 -6.866461 8 C s 430 5.862175 16 N s 14 5.741263 1 O s 283 4.569843 11 C py 224 -3.922331 9 C px 72 -3.661138 3 O s 397 3.469568 15 O s 44 -3.332017 2 N px Vector 262 Occ=0.000000D+00 E= 1.454192D+00 MO Center= 5.7D-01, -1.3D-01, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 14.604443 14 O s 316 13.260579 12 N py 281 12.580424 11 C s 343 -11.441314 13 O s 223 -8.288029 9 C s 430 7.845281 16 N s 194 7.147451 8 C s 488 -7.157097 18 O s 368 -6.520866 14 O s 14 6.017038 1 O s Vector 263 Occ=0.000000D+00 E= 1.463594D+00 MO Center= -3.9D-01, -7.8D-02, -7.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.340390 7 C s 97 15.519069 4 C s 126 -14.024051 5 C s 194 13.754309 8 C s 165 11.526529 7 C s 130 -10.614898 5 C s 133 10.585842 5 C pz 314 10.086219 12 N s 372 -6.984194 14 O s 225 6.542144 9 C py Vector 264 Occ=0.000000D+00 E= 1.476292D+00 MO Center= 7.5D-01, 6.1D-02, 5.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 -12.478954 12 N py 343 12.106143 13 O s 194 11.936640 8 C s 430 -10.955726 16 N s 254 -9.002463 10 C py 223 8.573504 9 C s 372 -8.001588 14 O s 72 -7.268325 3 O s 165 -7.296743 7 C s 286 -7.072539 11 C px Vector 265 Occ=0.000000D+00 E= 1.486914D+00 MO Center= 1.0D-02, -4.8D-01, -3.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.800442 4 C s 281 -11.413086 11 C s 126 -10.528666 5 C s 194 9.717235 8 C s 169 -8.665961 7 C s 165 -6.941633 7 C s 314 6.745150 12 N s 223 -6.598847 9 C s 282 6.531418 11 C px 195 5.940284 8 C px Vector 266 Occ=0.000000D+00 E= 1.493033D+00 MO Center= 2.7D-01, 2.6D-01, 3.1D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.663703 9 C s 194 -7.404900 8 C s 97 -7.340832 4 C s 165 6.362468 7 C s 252 -5.269622 10 C s 225 -4.974949 9 C py 372 -4.802160 14 O s 397 4.606595 15 O s 430 4.529968 16 N s 368 4.231500 14 O s Vector 267 Occ=0.000000D+00 E= 1.496665D+00 MO Center= -3.3D-01, 1.4D-01, -7.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.841333 5 C s 254 -6.539806 10 C py 223 6.415953 9 C s 281 -6.178036 11 C s 169 -6.126483 7 C s 97 -5.289694 4 C s 224 4.664451 9 C px 252 4.306741 10 C s 426 -4.304328 16 N s 196 4.256481 8 C py Vector 268 Occ=0.000000D+00 E= 1.506612D+00 MO Center= -1.6D-01, -7.8D-01, -3.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.551198 5 C s 98 12.030622 4 C px 282 12.076996 11 C px 254 9.655207 10 C py 223 -9.305820 9 C s 281 -7.978526 11 C s 97 7.763191 4 C s 10 6.614251 1 O s 14 -6.456850 1 O s 99 -6.233883 4 C py Vector 269 Occ=0.000000D+00 E= 1.510413D+00 MO Center= -2.0D-01, 1.7D-01, -2.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 18.906552 10 C s 97 18.624266 4 C s 126 -17.782410 5 C s 281 -11.291918 11 C s 430 9.549186 16 N s 127 -7.926435 5 C px 459 -7.398563 17 O s 223 -7.217712 9 C s 225 6.694027 9 C py 253 -6.273121 10 C px Vector 270 Occ=0.000000D+00 E= 1.516864D+00 MO Center= 9.5D-02, -9.1D-01, -1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -11.374043 7 C s 72 10.846371 3 O s 44 9.478338 2 N px 43 -9.396561 2 N s 102 -8.564623 4 C px 165 -8.461650 7 C s 126 7.872476 5 C s 343 -7.721917 13 O s 316 7.341738 12 N py 254 6.978466 10 C py Vector 271 Occ=0.000000D+00 E= 1.526222D+00 MO Center= -1.5D-01, -4.4D-02, -8.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.843676 7 C s 430 8.515347 16 N s 459 -8.319687 17 O s 14 -5.732758 1 O s 43 5.290347 2 N s 432 5.266204 16 N py 194 -5.014766 8 C s 165 4.854391 7 C s 200 -4.601291 8 C py 130 -4.541158 5 C s Vector 272 Occ=0.000000D+00 E= 1.535227D+00 MO Center= -1.2D-01, 1.4D+00, 1.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 27.430943 9 C s 252 -19.581228 10 C s 281 11.106771 11 C s 194 -9.196654 8 C s 546 9.065026 23 H s 401 -7.924727 15 O s 488 -7.712179 18 O s 253 7.468563 10 C px 195 -7.191869 8 C px 455 -5.922929 17 O s Vector 273 Occ=0.000000D+00 E= 1.543939D+00 MO Center= -5.8D-01, 2.3D-01, -8.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 21.104555 5 C s 195 9.732307 8 C px 224 7.666417 9 C px 98 6.988391 4 C px 99 -6.734277 4 C py 223 -6.421204 9 C s 14 -5.952086 1 O s 43 5.902459 2 N s 281 -5.640881 11 C s 197 5.602727 8 C pz Vector 274 Occ=0.000000D+00 E= 1.547614D+00 MO Center= -1.1D-01, -2.8D-01, 4.5D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 22.348261 10 C s 281 -17.702783 11 C s 97 16.194679 4 C s 126 -16.114864 5 C s 98 7.133649 4 C px 283 -7.140183 11 C py 169 7.097417 7 C s 196 -6.213308 8 C py 484 5.669321 18 O s 195 -5.525707 8 C px Vector 275 Occ=0.000000D+00 E= 1.585111D+00 MO Center= -4.1D-01, 4.9D-01, -2.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -16.300831 9 C s 126 15.061964 5 C s 97 -12.910621 4 C s 194 11.172119 8 C s 281 9.728045 11 C s 99 -8.183520 4 C py 430 -7.096134 16 N s 195 5.954032 8 C px 283 5.332639 11 C py 129 4.952463 5 C pz Vector 276 Occ=0.000000D+00 E= 1.591237D+00 MO Center= -2.8D-01, -2.9D-01, -5.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.434117 4 C s 281 -13.778209 11 C s 194 10.968933 8 C s 223 -10.598152 9 C s 252 6.587193 10 C s 98 6.369726 4 C px 282 6.236552 11 C px 169 -4.951227 7 C s 165 -4.890060 7 C s 195 4.726961 8 C px Vector 277 Occ=0.000000D+00 E= 1.593524D+00 MO Center= 2.9D-01, -2.1D-01, 3.1D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 25.591205 11 C s 252 -18.053521 10 C s 165 -10.328402 7 C s 254 9.251027 10 C py 283 7.796163 11 C py 169 -7.232747 7 C s 97 -7.189225 4 C s 430 -6.672486 16 N s 194 5.245156 8 C s 39 -4.861961 2 N s Vector 278 Occ=0.000000D+00 E= 1.602141D+00 MO Center= -4.6D-01, 1.7D-01, -3.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 25.102211 9 C s 126 23.597981 5 C s 194 -21.735122 8 C s 252 -19.998390 10 C s 169 -13.190521 7 C s 225 -10.821723 9 C py 43 -9.245125 2 N s 196 7.641775 8 C py 130 7.021031 5 C s 397 6.746534 15 O s Vector 279 Occ=0.000000D+00 E= 1.612127D+00 MO Center= 1.3D-01, 5.2D-01, 6.7D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -16.512348 9 C s 194 16.376420 8 C s 126 -12.368611 5 C s 252 9.250378 10 C s 165 -7.640246 7 C s 169 -7.110775 7 C s 224 6.306552 9 C px 195 6.126257 8 C px 397 -5.855728 15 O s 225 5.715501 9 C py Vector 280 Occ=0.000000D+00 E= 1.621051D+00 MO Center= -6.1D-01, 5.8D-01, -5.9D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.911942 11 C s 169 -11.619638 7 C s 126 10.104172 5 C s 252 -8.944776 10 C s 194 -8.763447 8 C s 97 -8.646491 4 C s 130 7.421172 5 C s 133 -5.014656 5 C pz 99 -4.268276 4 C py 165 -4.275847 7 C s Vector 281 Occ=0.000000D+00 E= 1.625341D+00 MO Center= -7.5D-01, -6.9D-01, -5.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.157129 5 C s 99 -7.717202 4 C py 223 -7.645616 9 C s 252 -6.318175 10 C s 283 6.310125 11 C py 254 6.107462 10 C py 165 5.732774 7 C s 39 -5.249694 2 N s 281 5.224950 11 C s 129 5.119652 5 C pz Vector 282 Occ=0.000000D+00 E= 1.637097D+00 MO Center= -5.1D-01, -3.4D-01, -3.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.731127 5 C s 430 -6.330120 16 N s 196 6.048575 8 C py 169 -5.385649 7 C s 426 -5.044690 16 N s 225 -4.627382 9 C py 127 4.600779 5 C px 130 4.541731 5 C s 165 -4.084597 7 C s 281 -3.895178 11 C s Vector 283 Occ=0.000000D+00 E= 1.643333D+00 MO Center= -1.8D-01, -4.8D-01, -4.3D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.066726 5 C s 194 -13.256430 8 C s 223 11.178510 9 C s 252 -8.647139 10 C s 196 7.496155 8 C py 225 -5.954605 9 C py 426 -4.803014 16 N s 397 4.345007 15 O s 169 4.283155 7 C s 99 -4.169643 4 C py Vector 284 Occ=0.000000D+00 E= 1.660049D+00 MO Center= -7.4D-01, -1.2D-01, -5.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.979761 5 C s 281 10.722011 11 C s 252 -10.072115 10 C s 169 8.772474 7 C s 194 -6.293441 8 C s 196 5.814456 8 C py 165 5.352346 7 C s 130 -4.999447 5 C s 314 4.252865 12 N s 128 4.095542 5 C py Vector 285 Occ=0.000000D+00 E= 1.668282D+00 MO Center= 1.6D+00, 3.6D-02, 4.6D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.992793 5 C s 128 4.840178 5 C py 223 -4.194103 9 C s 97 3.642234 4 C s 484 -3.291630 18 O s 195 3.254339 8 C px 196 3.242287 8 C py 43 -3.134909 2 N s 455 2.899413 17 O s 224 2.582799 9 C px Vector 286 Occ=0.000000D+00 E= 1.678328D+00 MO Center= 1.4D-01, 1.5D-01, -2.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.132373 4 C s 126 -7.263884 5 C s 43 -5.946665 2 N s 224 -5.821413 9 C px 129 -5.223306 5 C pz 195 -5.146942 8 C px 98 -5.004464 4 C px 128 3.343598 5 C py 430 -3.137327 16 N s 93 -3.025377 4 C s Vector 287 Occ=0.000000D+00 E= 1.684910D+00 MO Center= -2.9D-01, -7.5D-02, -3.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.161676 11 C s 223 -6.297348 9 C s 254 5.830907 10 C py 426 5.401870 16 N s 126 -4.940719 5 C s 39 -4.646229 2 N s 430 4.521978 16 N s 165 -4.432864 7 C s 252 4.382289 10 C s 196 -4.350422 8 C py Vector 288 Occ=0.000000D+00 E= 1.693595D+00 MO Center= -1.8D-01, 2.3D-01, -4.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.383738 5 C s 281 -7.432179 11 C s 165 -5.350779 7 C s 169 -4.838691 7 C s 122 -4.752470 5 C s 426 -4.753177 16 N s 310 4.214470 12 N s 430 3.971401 16 N s 196 3.901580 8 C py 145 -3.784317 5 C dzz Vector 289 Occ=0.000000D+00 E= 1.715994D+00 MO Center= -9.4D-01, -1.1D-01, -5.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.596729 8 C s 281 -9.008925 11 C s 97 7.757072 4 C s 426 -6.974614 16 N s 126 6.319007 5 C s 225 -4.808404 9 C py 98 4.513250 4 C px 252 4.157732 10 C s 196 3.895691 8 C py 43 -3.730896 2 N s Vector 290 Occ=0.000000D+00 E= 1.722738D+00 MO Center= -3.1D-01, -6.8D-01, -3.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.278675 9 C s 281 9.853165 11 C s 252 -8.214349 10 C s 126 -8.167077 5 C s 225 -7.583400 9 C py 426 -6.994859 16 N s 194 -5.449201 8 C s 196 4.889442 8 C py 169 4.801426 7 C s 195 -4.472467 8 C px Vector 291 Occ=0.000000D+00 E= 1.728362D+00 MO Center= -2.2D-01, -1.0D+00, -1.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.603241 5 C s 194 -14.007504 8 C s 223 10.747329 9 C s 97 -9.058550 4 C s 39 8.032322 2 N s 281 7.315017 11 C s 310 -5.742532 12 N s 252 -5.709497 10 C s 253 4.901381 10 C px 224 -4.793837 9 C px Vector 292 Occ=0.000000D+00 E= 1.746238D+00 MO Center= 3.6D-01, -6.4D-01, -1.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.914306 9 C s 194 -9.187332 8 C s 310 -8.534634 12 N s 253 6.998225 10 C px 224 -6.527291 9 C px 126 -6.431222 5 C s 195 -5.572138 8 C px 43 -4.658643 2 N s 225 -4.553190 9 C py 397 4.136724 15 O s Vector 293 Occ=0.000000D+00 E= 1.762307D+00 MO Center= -9.9D-01, -6.0D-02, -6.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 13.836182 10 C s 223 -9.972851 9 C s 225 7.919107 9 C py 194 7.695935 8 C s 98 -7.028595 4 C px 283 -6.845577 11 C py 397 -6.201747 15 O s 253 -6.029716 10 C px 99 5.334469 4 C py 196 -5.129623 8 C py Vector 294 Occ=0.000000D+00 E= 1.776664D+00 MO Center= -7.7D-01, -6.5D-02, -7.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 -7.369026 10 C py 225 -7.265463 9 C py 196 6.858230 8 C py 126 5.696518 5 C s 224 5.347120 9 C px 282 -5.239098 11 C px 223 4.929618 9 C s 98 -4.373505 4 C px 194 -4.255960 8 C s 197 4.019248 8 C pz Vector 295 Occ=0.000000D+00 E= 1.792648D+00 MO Center= 1.4D-01, 9.5D-01, 1.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.144362 4 C s 196 8.012748 8 C py 169 -7.674839 7 C s 281 -7.639022 11 C s 427 -6.491993 16 N px 430 -5.271192 16 N s 484 -4.793462 18 O s 225 -4.375179 9 C py 165 -4.202819 7 C s 130 4.175410 5 C s Vector 296 Occ=0.000000D+00 E= 1.805366D+00 MO Center= -4.9D-01, 1.2D-01, -3.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 22.162052 5 C s 122 -7.142901 5 C s 140 -5.113096 5 C dxx 127 4.898034 5 C px 281 -4.718887 11 C s 224 4.485900 9 C px 39 -4.283415 2 N s 145 -4.004307 5 C dzz 196 3.964213 8 C py 165 -3.735248 7 C s Vector 297 Occ=0.000000D+00 E= 1.820879D+00 MO Center= 2.4D-01, -2.3D-01, -7.5D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.659359 11 C s 310 -7.260044 12 N s 224 -5.777299 9 C px 253 5.660753 10 C px 195 -5.523793 8 C px 196 -4.811444 8 C py 39 -4.651865 2 N s 126 4.651452 5 C s 223 4.502609 9 C s 99 -4.331955 4 C py Vector 298 Occ=0.000000D+00 E= 1.826106D+00 MO Center= 8.8D-01, -1.9D-01, 2.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.126189 10 C s 126 -3.333419 5 C s 165 -3.234942 7 C s 97 3.209055 4 C s 131 -3.208046 5 C px 98 -2.654291 4 C px 254 -2.301760 10 C py 281 -2.241175 11 C s 282 -2.247316 11 C px 546 2.106237 23 H s Vector 299 Occ=0.000000D+00 E= 1.846456D+00 MO Center= -3.2D-01, 2.9D-01, -1.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.518153 9 C s 426 -7.946414 16 N s 195 -6.085393 8 C px 97 -5.891680 4 C s 225 -4.824837 9 C py 310 -4.402316 12 N s 196 4.347198 8 C py 428 3.777570 16 N py 126 3.554252 5 C s 397 3.464898 15 O s Vector 300 Occ=0.000000D+00 E= 1.857316D+00 MO Center= -1.1D+00, -5.0D-02, -1.1D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 15.092829 7 C s 126 -12.673118 5 C s 161 -7.465326 7 C s 223 5.956869 9 C s 182 -5.494540 7 C dyy 179 -4.844017 7 C dxx 122 4.729321 5 C s 102 4.179202 4 C px 168 4.108859 7 C pz 143 3.922599 5 C dyy Vector 301 Occ=0.000000D+00 E= 1.868471D+00 MO Center= -6.6D-01, 9.7D-02, -2.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.481758 10 C s 126 5.800746 5 C s 223 -5.586563 9 C s 225 5.019352 9 C py 97 3.756111 4 C s 281 -3.365630 11 C s 122 -3.263042 5 C s 196 -3.056883 8 C py 397 -2.925668 15 O s 140 -2.759277 5 C dxx Vector 302 Occ=0.000000D+00 E= 1.894907D+00 MO Center= 3.7D-01, -3.4D-01, 2.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.749682 9 C s 126 6.700572 5 C s 281 5.517350 11 C s 253 5.252846 10 C px 426 -4.532432 16 N s 196 4.379043 8 C py 310 -4.375702 12 N s 195 -4.196194 8 C px 311 4.021306 12 N px 428 3.834506 16 N py Vector 303 Occ=0.000000D+00 E= 1.919438D+00 MO Center= -1.1D+00, -3.8D-01, -7.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.624598 5 C s 223 9.289155 9 C s 194 -8.489377 8 C s 281 7.911886 11 C s 252 -7.163351 10 C s 253 5.694200 10 C px 165 -5.590280 7 C s 97 -5.356304 4 C s 225 -4.255829 9 C py 161 3.870850 7 C s Vector 304 Occ=0.000000D+00 E= 1.951369D+00 MO Center= -2.5D-02, -1.3D+00, -1.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 12.171328 10 C px 310 -10.704628 12 N s 194 -10.635506 8 C s 223 10.101207 9 C s 126 9.174270 5 C s 97 -7.926428 4 C s 39 7.683381 2 N s 99 7.507924 4 C py 225 -7.096041 9 C py 311 5.933400 12 N px Vector 305 Occ=0.000000D+00 E= 1.967922D+00 MO Center= 4.5D-01, -1.5D-01, 1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.673912 5 C s 165 -4.573291 7 C s 310 -4.410828 12 N s 122 -4.161083 5 C s 43 4.093651 2 N s 140 -3.953950 5 C dxx 97 -3.918929 4 C s 430 3.816923 16 N s 39 -3.752906 2 N s 130 -3.365607 5 C s Vector 306 Occ=0.000000D+00 E= 1.982249D+00 MO Center= -1.8D-01, 5.3D-01, 4.1D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 10.885892 16 N s 196 -9.874700 8 C py 252 6.930308 10 C s 223 -6.293835 9 C s 195 6.229094 8 C px 428 -5.968494 16 N py 427 4.506153 16 N px 39 -4.325517 2 N s 225 4.237327 9 C py 281 -3.772412 11 C s Vector 307 Occ=0.000000D+00 E= 2.001612D+00 MO Center= 1.5D+00, -5.4D-01, 5.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.507461 9 C s 426 -5.998805 16 N s 254 -5.728465 10 C py 39 -5.476306 2 N s 312 5.357984 12 N py 310 -4.669780 12 N s 195 -4.641777 8 C px 368 3.877003 14 O s 41 -3.267996 2 N py 98 -3.051531 4 C px Vector 308 Occ=0.000000D+00 E= 2.023466D+00 MO Center= 1.7D-01, 1.1D-02, 7.1D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -10.940564 16 N s 281 10.303044 11 C s 310 -9.208654 12 N s 253 6.417765 10 C px 126 -5.440692 5 C s 98 -4.316883 4 C px 196 4.314901 8 C py 430 3.890220 16 N s 225 -3.821468 9 C py 128 3.763141 5 C py Vector 309 Occ=0.000000D+00 E= 2.031428D+00 MO Center= 4.9D-01, -9.5D-01, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.583466 2 N s 281 -9.054489 11 C s 426 -8.632075 16 N s 223 8.476855 9 C s 254 -7.395233 10 C py 126 5.857392 5 C s 310 5.728086 12 N s 43 -5.375867 2 N s 225 -5.380194 9 C py 196 5.127566 8 C py Vector 310 Occ=0.000000D+00 E= 2.048911D+00 MO Center= -9.6D-01, -7.9D-01, -2.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.561118 2 N s 426 -8.523208 16 N s 281 8.244167 11 C s 98 -6.113538 4 C px 196 5.179235 8 C py 97 -5.146916 4 C s 99 5.154245 4 C py 282 -4.896617 11 C px 43 -4.740329 2 N s 40 4.188962 2 N px Vector 311 Occ=0.000000D+00 E= 2.057079D+00 MO Center= 1.8D-01, -4.0D-01, 1.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 15.194674 12 N s 39 -12.717623 2 N s 426 -10.417555 16 N s 253 -6.108567 10 C px 97 5.903496 4 C s 43 5.227855 2 N s 195 -4.565342 8 C px 428 4.176660 16 N py 311 -4.062921 12 N px 98 -4.027244 4 C px Vector 312 Occ=0.000000D+00 E= 2.064964D+00 MO Center= -1.9D-01, 6.9D-02, 2.9D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.320296 9 C s 39 11.927129 2 N s 195 -10.518370 8 C px 43 -6.289225 2 N s 99 6.056383 4 C py 254 -5.562031 10 C py 310 -5.043071 12 N s 194 -4.762582 8 C s 224 -4.760406 9 C px 428 4.109469 16 N py Vector 313 Occ=0.000000D+00 E= 2.082649D+00 MO Center= -1.3D+00, 7.8D-01, -3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 14.010956 16 N s 194 -9.411872 8 C s 281 9.085426 11 C s 128 8.519977 5 C py 98 -8.356632 4 C px 430 -5.944031 16 N s 282 -5.180513 11 C px 310 -4.530474 12 N s 253 4.109620 10 C px 100 -4.075647 4 C pz Vector 314 Occ=0.000000D+00 E= 2.091538D+00 MO Center= 2.1D-01, 1.8D-01, 1.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.205755 11 C s 254 7.674257 10 C py 310 7.478220 12 N s 98 -6.716202 4 C px 39 -5.456391 2 N s 283 5.143819 11 C py 97 -4.758870 4 C s 196 -4.702916 8 C py 99 -4.253352 4 C py 223 -4.142892 9 C s Vector 315 Occ=0.000000D+00 E= 2.109588D+00 MO Center= 2.2D-02, 9.7D-01, 2.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.263375 11 C s 98 -5.779288 4 C px 169 -5.053470 7 C s 195 -4.904308 8 C px 254 4.614552 10 C py 224 -4.465103 9 C px 196 -3.830287 8 C py 126 -3.716477 5 C s 97 -3.595269 4 C s 253 3.519297 10 C px Vector 316 Occ=0.000000D+00 E= 2.118335D+00 MO Center= -4.2D-01, 1.1D+00, 6.2D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 7.459749 5 C py 401 5.519249 15 O s 546 -5.372150 23 H s 97 5.202042 4 C s 254 -4.876848 10 C py 225 -4.556664 9 C py 196 4.449325 8 C py 194 -4.159088 8 C s 99 3.330295 4 C py 281 -3.263489 11 C s Vector 317 Occ=0.000000D+00 E= 2.144077D+00 MO Center= 3.7D-01, 8.3D-01, 3.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.355190 12 N s 196 4.350161 8 C py 252 -3.965860 10 C s 225 -3.909810 9 C py 129 3.866607 5 C pz 314 -3.543984 12 N s 39 3.248402 2 N s 130 2.959678 5 C s 430 -2.872967 16 N s 97 -2.807028 4 C s Vector 318 Occ=0.000000D+00 E= 2.151258D+00 MO Center= -4.8D-01, 5.1D-01, -1.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.751527 5 C s 310 10.134118 12 N s 196 8.404298 8 C py 169 7.498052 7 C s 99 -6.559125 4 C py 281 -6.037190 11 C s 223 -5.396514 9 C s 127 5.157532 5 C px 253 -5.024995 10 C px 426 -4.884381 16 N s Vector 319 Occ=0.000000D+00 E= 2.181196D+00 MO Center= 9.9D-01, -1.3D+00, 3.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.359080 10 C s 169 -3.300344 7 C s 98 3.248771 4 C px 298 2.689035 11 C dyy 126 2.533398 5 C s 194 -2.324330 8 C s 112 2.237062 4 C dxy 295 -2.241092 11 C dxx 269 2.156906 10 C dyy 281 -2.122687 11 C s Vector 320 Occ=0.000000D+00 E= 2.215878D+00 MO Center= 7.5D-01, 1.0D+00, 4.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.170469 11 C s 98 -3.647664 4 C px 282 -3.172335 11 C px 310 -3.006157 12 N s 97 -2.960858 4 C s 223 2.729495 9 C s 253 2.649439 10 C px 39 -2.286844 2 N s 254 -2.232356 10 C py 252 -1.809195 10 C s Vector 321 Occ=0.000000D+00 E= 2.221181D+00 MO Center= -7.0D-01, -2.1D+00, -2.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.956243 9 C s 281 -4.358928 11 C s 195 -4.118340 8 C px 426 -3.647538 16 N s 194 -3.558172 8 C s 254 -3.012918 10 C py 196 2.932210 8 C py 112 -2.522735 4 C dxy 225 -2.331582 9 C py 39 2.302875 2 N s Vector 322 Occ=0.000000D+00 E= 2.272986D+00 MO Center= 3.3D-01, -4.9D-01, 1.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.058257 11 C s 97 -5.327360 4 C s 535 5.065562 22 H s 296 4.994951 11 C dxy 39 -4.362692 2 N s 283 3.486128 11 C py 252 -3.448460 10 C s 298 -3.334175 11 C dyy 254 3.205768 10 C py 112 3.041599 4 C dxy Vector 323 Occ=0.000000D+00 E= 2.316604D+00 MO Center= -5.0D-01, 1.2D+00, 1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 16.116230 16 N s 126 -7.247167 5 C s 196 -6.755448 8 C py 401 -5.273656 15 O s 225 4.809707 9 C py 535 4.227957 22 H s 422 -3.909467 16 N s 546 3.720377 23 H s 266 3.538916 10 C dxx 296 3.509818 11 C dxy Vector 324 Occ=0.000000D+00 E= 2.331273D+00 MO Center= 7.9D-02, 2.0D-01, 2.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.135824 2 N s 310 3.230555 12 N s 238 -3.152418 9 C dxy 43 -2.633398 2 N s 169 -2.237737 7 C s 266 2.206589 10 C dxx 225 2.037847 9 C py 209 -1.984309 8 C dxy 240 -1.869712 9 C dyy 130 1.856611 5 C s Vector 325 Occ=0.000000D+00 E= 2.349316D+00 MO Center= 2.5D-01, 1.6D-01, 2.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 5.624380 16 N s 39 -4.387862 2 N s 535 -4.306403 22 H s 225 3.817952 9 C py 196 -3.666419 8 C py 298 3.190745 11 C dyy 401 -3.057167 15 O s 296 -2.987918 11 C dxy 43 -2.953145 2 N s 252 2.835216 10 C s Vector 326 Occ=0.000000D+00 E= 2.362519D+00 MO Center= 3.6D-01, 1.2D+00, 4.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.707970 2 N s 310 -2.023695 12 N s 169 1.828246 7 C s 238 -1.715217 9 C dxy 209 -1.484951 8 C dxy 97 1.453570 4 C s 328 -1.442368 12 N dyz 430 1.319139 16 N s 130 -1.171048 5 C s 194 1.040632 8 C s Vector 327 Occ=0.000000D+00 E= 2.378462D+00 MO Center= -5.3D-01, -1.6D+00, -1.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.069590 7 C s 535 3.107118 22 H s 426 2.641613 16 N s 133 2.626264 5 C pz 43 2.586925 2 N s 130 -2.526997 5 C s 296 2.501933 11 C dxy 298 -2.321055 11 C dyy 266 2.031514 10 C dxx 112 1.929981 4 C dxy Vector 328 Occ=0.000000D+00 E= 2.422726D+00 MO Center= 1.1D+00, -8.6D-02, 4.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.706656 12 N s 281 -3.695307 11 C s 327 -3.254949 12 N dyy 324 -3.193229 12 N dxx 306 -2.821479 12 N s 314 2.686290 12 N s 253 -2.650992 10 C px 426 -2.469051 16 N s 43 -2.360482 2 N s 266 2.198682 10 C dxx Vector 329 Occ=0.000000D+00 E= 2.438181D+00 MO Center= 5.0D-01, -3.2D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.892546 2 N s 223 4.081340 9 C s 126 -2.671911 5 C s 310 -2.641694 12 N s 194 -2.622895 8 C s 99 2.370791 4 C py 53 -2.160936 2 N dxx 195 -1.876688 8 C px 430 1.775773 16 N s 254 -1.756084 10 C py Vector 330 Occ=0.000000D+00 E= 2.477069D+00 MO Center= -3.9D-01, 1.4D+00, 2.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 4.058140 17 O s 126 3.514548 5 C s 209 -3.118712 8 C dxy 223 3.057463 9 C s 238 -2.926207 9 C dxy 43 -2.531656 2 N s 440 -2.543022 16 N dxx 211 2.519314 8 C dyy 310 -2.500782 12 N s 399 -2.431546 15 O py Vector 331 Occ=0.000000D+00 E= 2.512571D+00 MO Center= 7.8D-01, 1.3D+00, 6.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 14.140736 15 O s 426 -7.313271 16 N s 225 -7.211941 9 C py 310 -5.353931 12 N s 196 5.270273 8 C py 252 -4.922119 10 C s 398 -4.945314 15 O px 240 -4.065666 9 C dyy 545 -3.820557 23 H s 430 3.435973 16 N s Vector 332 Occ=0.000000D+00 E= 2.561456D+00 MO Center= -6.4D-01, 1.2D+00, 5.0D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.172396 5 C s 455 -4.919961 17 O s 296 4.120826 11 C dxy 99 -3.885980 4 C py 194 -3.841846 8 C s 283 3.188675 11 C py 112 3.163035 4 C dxy 39 -3.122506 2 N s 238 -3.134150 9 C dxy 484 -3.120066 18 O s Vector 333 Occ=0.000000D+00 E= 2.598255D+00 MO Center= 5.3D-01, 1.7D-01, 3.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.816996 15 O s 225 -3.655863 9 C py 310 -2.910766 12 N s 219 -2.895676 9 C s 252 -2.909229 10 C s 368 2.900183 14 O s 545 -2.787208 23 H s 267 -2.560023 10 C dxy 430 2.483784 16 N s 398 -2.470163 15 O px Vector 334 Occ=0.000000D+00 E= 2.617244D+00 MO Center= 4.4D-01, 1.3D+00, 4.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 6.557621 9 C py 194 5.263199 8 C s 397 -5.195950 15 O s 223 -4.951747 9 C s 401 -4.659227 15 O s 195 4.139663 8 C px 455 4.087357 17 O s 430 4.045919 16 N s 399 3.914765 15 O py 252 3.718062 10 C s Vector 335 Occ=0.000000D+00 E= 2.634630D+00 MO Center= 6.5D-01, 5.0D-01, 4.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.669766 16 N s 455 6.385435 17 O s 339 -4.972500 13 O s 310 4.708467 12 N s 426 -3.826328 16 N s 428 -3.591745 16 N py 10 -3.427623 1 O s 195 3.196537 8 C px 39 3.178231 2 N s 43 -3.176618 2 N s Vector 336 Occ=0.000000D+00 E= 2.643506D+00 MO Center= -9.1D-01, -9.6D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.396561 2 N s 43 -5.944030 2 N s 68 -5.958371 3 O s 169 -5.385274 7 C s 10 -4.889819 1 O s 97 -3.563374 4 C s 69 -2.928250 3 O px 130 2.783412 5 C s 282 -2.431884 11 C px 126 2.344397 5 C s Vector 337 Occ=0.000000D+00 E= 2.657438D+00 MO Center= 7.3D-01, 5.0D-01, 5.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 5.509667 14 O s 455 4.026674 17 O s 310 -3.896623 12 N s 484 -3.828301 18 O s 314 3.544811 12 N s 428 -3.519790 16 N py 195 3.211779 8 C px 10 -3.108441 1 O s 427 -3.122076 16 N px 370 2.843715 14 O py Vector 338 Occ=0.000000D+00 E= 2.664905D+00 MO Center= 7.0D-01, 1.7D-01, 2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.559224 13 O s 312 -5.494040 12 N py 68 -4.848721 3 O s 484 4.056016 18 O s 368 -3.945668 14 O s 128 -3.636022 5 C py 426 -3.228419 16 N s 40 -3.073720 2 N px 39 3.037389 2 N s 132 -2.863356 5 C py Vector 339 Occ=0.000000D+00 E= 2.691918D+00 MO Center= -3.7D-01, 7.8D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.707127 9 C s 484 7.527503 18 O s 195 -7.051012 8 C px 426 -5.701749 16 N s 368 5.425656 14 O s 427 5.323242 16 N px 254 -5.129356 10 C py 169 5.062979 7 C s 312 5.063850 12 N py 455 -4.485795 17 O s Vector 340 Occ=0.000000D+00 E= 2.697667D+00 MO Center= -1.2D-01, -2.2D+00, -8.3D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.022820 1 O s 281 -8.002998 11 C s 68 -7.185525 3 O s 40 -6.997885 2 N px 98 6.434827 4 C px 312 4.945599 12 N py 41 4.422192 2 N py 339 -4.323840 13 O s 126 4.276226 5 C s 368 4.132291 14 O s Vector 341 Occ=0.000000D+00 E= 2.720848D+00 MO Center= -6.3D-01, 6.1D-01, -1.6D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.851543 8 C s 430 -7.318358 16 N s 126 -5.052386 5 C s 484 -4.537598 18 O s 97 4.135555 4 C s 296 3.990424 11 C dxy 459 3.886318 17 O s 546 -3.561870 23 H s 281 -3.409194 11 C s 314 3.358709 12 N s Vector 342 Occ=0.000000D+00 E= 2.790259D+00 MO Center= -7.7D-02, 1.1D+00, 6.7D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -5.145612 9 C s 238 -5.132544 9 C dxy 281 -5.068165 11 C s 97 4.810229 4 C s 314 4.245598 12 N s 209 -4.052993 8 C dxy 257 -3.824667 10 C px 252 3.149824 10 C s 195 3.131303 8 C px 372 -3.039628 14 O s Vector 343 Occ=0.000000D+00 E= 2.806094D+00 MO Center= -5.7D-01, -2.0D+00, -1.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.904489 2 N s 281 -5.280055 11 C s 39 4.217166 2 N s 430 -3.800310 16 N s 72 -3.504513 3 O s 14 -3.047008 1 O s 98 2.834693 4 C px 128 -2.714583 5 C py 283 -2.698775 11 C py 112 2.441943 4 C dxy Vector 344 Occ=0.000000D+00 E= 2.837857D+00 MO Center= 1.8D+00, 1.3D-01, 6.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.988589 12 N s 310 5.465559 12 N s 430 -4.212664 16 N s 223 -3.933554 9 C s 426 -3.897072 16 N s 97 3.865196 4 C s 253 -3.510642 10 C px 282 3.407912 11 C px 372 -3.367969 14 O s 43 -3.017952 2 N s Vector 345 Occ=0.000000D+00 E= 2.858585D+00 MO Center= 6.9D-01, 5.0D-02, 2.8D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.918257 9 C s 97 -4.838993 4 C s 267 -4.227251 10 C dxy 169 -4.013682 7 C s 314 -3.561394 12 N s 310 -3.535918 12 N s 194 -3.446468 8 C s 219 -3.330219 9 C s 39 3.211145 2 N s 430 -3.155105 16 N s Vector 346 Occ=0.000000D+00 E= 2.902965D+00 MO Center= -3.4D-01, -1.3D-01, -2.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.196165 7 C s 43 5.760525 2 N s 130 -4.993917 5 C s 397 4.927372 15 O s 133 4.171315 5 C pz 102 4.143285 4 C px 39 4.076134 2 N s 281 -3.988952 11 C s 72 -3.831319 3 O s 225 -3.753250 9 C py Vector 347 Occ=0.000000D+00 E= 2.932101D+00 MO Center= -7.5D-01, 9.2D-01, -4.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.234965 5 C s 169 5.330418 7 C s 426 5.096038 16 N s 397 -4.504530 15 O s 430 3.742160 16 N s 133 3.341327 5 C pz 130 -3.049954 5 C s 223 -2.690308 9 C s 545 2.613360 23 H s 488 -2.596528 18 O s Vector 348 Occ=0.000000D+00 E= 2.951473D+00 MO Center= 1.1D-02, 1.2D-02, -2.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.254015 5 C s 224 4.432595 9 C px 169 -4.388858 7 C s 430 -4.056229 16 N s 281 -3.590238 11 C s 397 3.541126 15 O s 195 3.483705 8 C px 199 -3.236154 8 C px 97 -2.790354 4 C s 130 2.786412 5 C s Vector 349 Occ=0.000000D+00 E= 2.980811D+00 MO Center= -3.0D-01, -2.2D-01, -7.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.965215 5 C s 281 -7.070216 11 C s 194 -5.764972 8 C s 98 5.656674 4 C px 196 4.945449 8 C py 169 -3.771163 7 C s 282 3.705925 11 C px 430 -3.341954 16 N s 130 3.004525 5 C s 197 2.901782 8 C pz Vector 350 Occ=0.000000D+00 E= 3.015975D+00 MO Center= 1.7D-01, 1.5D-01, -2.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.601173 5 C s 223 -4.250195 9 C s 98 3.590067 4 C px 43 -3.225015 2 N s 195 3.108759 8 C px 397 3.011175 15 O s 97 -2.356664 4 C s 282 2.364658 11 C px 130 2.332837 5 C s 281 -2.304487 11 C s Vector 351 Occ=0.000000D+00 E= 3.027953D+00 MO Center= 2.1D-02, -2.3D-01, -4.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.264263 4 C s 281 -6.165241 11 C s 126 -5.662446 5 C s 252 4.441164 10 C s 430 3.333692 16 N s 253 -3.218504 10 C px 132 -3.142344 5 C py 310 2.829819 12 N s 223 -2.508775 9 C s 283 -2.474282 11 C py Vector 352 Occ=0.000000D+00 E= 3.041682D+00 MO Center= -2.6D-01, 1.1D+00, -4.5D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.810796 9 C s 546 -4.492964 23 H s 430 3.817011 16 N s 545 2.561053 23 H s 128 2.193839 5 C py 254 -2.192105 10 C py 99 2.155923 4 C py 310 -1.915624 12 N s 455 -1.893679 17 O s 488 -1.788724 18 O s Vector 353 Occ=0.000000D+00 E= 3.050845D+00 MO Center= 3.9D-02, 6.6D-01, 7.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.975798 11 C s 546 3.886313 23 H s 132 -3.287794 5 C py 283 3.168775 11 C py 254 3.049540 10 C py 39 -2.619514 2 N s 98 -2.362095 4 C px 223 -2.329411 9 C s 224 -2.332184 9 C px 432 -2.312490 16 N py Vector 354 Occ=0.000000D+00 E= 3.074134D+00 MO Center= -4.4D-01, 8.0D-03, -1.2D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.927988 7 C s 126 -7.224676 5 C s 194 5.368187 8 C s 281 5.106229 11 C s 130 -4.338587 5 C s 98 -3.777782 4 C px 43 3.450767 2 N s 515 3.416469 20 H s 430 3.188126 16 N s 122 3.127228 5 C s Vector 355 Occ=0.000000D+00 E= 3.141677D+00 MO Center= -1.2D-01, 1.7D-01, -1.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.078389 9 C s 281 4.366156 11 C s 252 -3.492246 10 C s 14 -3.239857 1 O s 97 -2.931440 4 C s 147 2.829632 6 H s 253 2.734638 10 C px 286 2.509081 11 C px 44 2.342796 2 N px 254 -2.189972 10 C py Vector 356 Occ=0.000000D+00 E= 3.161513D+00 MO Center= -2.3D-01, -3.0D-01, -3.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.014583 4 C s 281 -3.646839 11 C s 194 3.186336 8 C s 372 3.048652 14 O s 316 2.729260 12 N py 535 -2.455948 22 H s 147 -2.313321 6 H s 310 2.304580 12 N s 253 -2.037875 10 C px 277 2.031022 11 C s Vector 357 Occ=0.000000D+00 E= 3.185534D+00 MO Center= 6.8D-02, -1.0D-01, -1.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.929577 11 C s 316 -2.171491 12 N py 254 2.077952 10 C py 126 -1.944375 5 C s 343 1.768621 13 O s 252 -1.727518 10 C s 283 1.697983 11 C py 372 -1.618479 14 O s 224 -1.546765 9 C px 515 -1.540992 20 H s Vector 358 Occ=0.000000D+00 E= 3.210294D+00 MO Center= -4.5D-01, -1.3D-01, -4.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.993092 5 C s 97 -8.397778 4 C s 194 -7.322921 8 C s 252 -6.772437 10 C s 281 6.476846 11 C s 223 4.058495 9 C s 283 4.022350 11 C py 165 3.592668 7 C s 99 -3.516292 4 C py 14 -3.487983 1 O s Vector 359 Occ=0.000000D+00 E= 3.293456D+00 MO Center= -9.4D-01, -5.1D-03, -1.0D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.432009 11 C s 430 -4.217202 16 N s 147 -3.151462 6 H s 252 -3.126941 10 C s 455 -2.887841 17 O s 223 2.713547 9 C s 165 -2.610706 7 C s 169 -2.528338 7 C s 127 -2.514606 5 C px 199 -2.476768 8 C px Vector 360 Occ=0.000000D+00 E= 3.304762D+00 MO Center= -6.9D-01, 3.8D-01, -9.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.097254 16 N s 126 6.136995 5 C s 455 3.648469 17 O s 459 -3.492880 17 O s 488 -3.181594 18 O s 200 -3.086480 8 C py 165 -2.690373 7 C s 426 -2.393250 16 N s 196 2.355737 8 C py 223 2.242597 9 C s Vector 361 Occ=0.000000D+00 E= 3.306632D+00 MO Center= -3.0D-01, -6.3D-01, -5.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.210298 2 N s 126 5.748744 5 C s 72 -4.075210 3 O s 165 -4.065488 7 C s 10 3.137157 1 O s 397 2.680449 15 O s 14 -2.463414 1 O s 314 2.420862 12 N s 287 -2.349931 11 C py 515 2.288092 20 H s Vector 362 Occ=0.000000D+00 E= 3.339985D+00 MO Center= -5.1D-01, 7.4D-01, -5.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.049712 16 N s 455 5.976235 17 O s 343 5.940452 13 O s 459 -5.902229 17 O s 126 4.883890 5 C s 314 -3.739307 12 N s 316 -3.437945 12 N py 339 -3.391942 13 O s 14 -2.799831 1 O s 372 -2.353618 14 O s Vector 363 Occ=0.000000D+00 E= 3.343024D+00 MO Center= 4.3D-01, -8.4D-01, -1.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.030152 2 N s 314 -8.558230 12 N s 14 -6.626285 1 O s 10 6.107216 1 O s 343 5.516756 13 O s 339 -4.554031 13 O s 368 -3.722394 14 O s 372 3.525740 14 O s 72 -3.076921 3 O s 257 2.919504 10 C px Vector 364 Occ=0.000000D+00 E= 3.373132D+00 MO Center= -2.7D-01, 1.9D-01, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.554537 3 O s 459 7.241017 17 O s 455 -6.550069 17 O s 343 6.171753 13 O s 68 -6.116369 3 O s 314 -5.765286 12 N s 430 -5.602113 16 N s 339 -4.876306 13 O s 43 -4.033865 2 N s 44 3.460352 2 N px Vector 365 Occ=0.000000D+00 E= 3.390028D+00 MO Center= -2.7D-01, -1.0D+00, -1.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.059573 1 O s 72 -8.786790 3 O s 44 -6.304162 2 N px 488 -6.161709 18 O s 10 -6.006571 1 O s 459 5.866362 17 O s 68 5.641058 3 O s 126 4.931490 5 C s 169 -4.837324 7 C s 45 4.093931 2 N py Vector 366 Occ=0.000000D+00 E= 3.394693D+00 MO Center= -1.1D+00, 2.9D-01, -3.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.132681 18 O s 72 -8.914964 3 O s 484 -8.232096 18 O s 68 6.933400 3 O s 430 -6.428999 16 N s 43 5.223910 2 N s 44 -5.209503 2 N px 397 -4.931299 15 O s 431 4.920673 16 N px 14 4.599582 1 O s Vector 367 Occ=0.000000D+00 E= 3.401051D+00 MO Center= 1.3D+00, 3.0D-01, 5.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 12.164713 13 O s 372 -9.709469 14 O s 316 -9.281292 12 N py 339 -8.946928 13 O s 488 8.393723 18 O s 368 6.390252 14 O s 14 6.277803 1 O s 484 -6.088176 18 O s 459 -5.934703 17 O s 10 -4.954029 1 O s Vector 368 Occ=0.000000D+00 E= 3.410102D+00 MO Center= 7.1D-01, -4.6D-01, 2.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.278971 5 C s 372 9.261515 14 O s 368 -8.087919 14 O s 314 -7.231205 12 N s 484 -6.219417 18 O s 488 5.732861 18 O s 72 5.660880 3 O s 281 5.240273 11 C s 316 4.547354 12 N py 196 4.229599 8 C py Vector 369 Occ=0.000000D+00 E= 3.418323D+00 MO Center= -1.9D-01, -3.3D-01, -1.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.833129 17 O s 455 -5.806702 17 O s 430 -5.682455 16 N s 343 5.060593 13 O s 72 -4.811395 3 O s 316 -4.775044 12 N py 372 -4.747673 14 O s 488 -4.155262 18 O s 68 4.036934 3 O s 169 -4.030825 7 C s Vector 370 Occ=0.000000D+00 E= 3.440771D+00 MO Center= 2.6D-01, 4.3D-01, 4.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.217314 9 C s 343 4.158580 13 O s 314 -3.621826 12 N s 459 3.526271 17 O s 397 3.497728 15 O s 339 -3.258350 13 O s 225 -3.237848 9 C py 132 -2.937235 5 C py 43 2.909381 2 N s 126 -2.901980 5 C s Vector 371 Occ=0.000000D+00 E= 3.445024D+00 MO Center= 2.5D-01, -7.9D-01, 9.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.295396 1 O s 281 6.134007 11 C s 372 5.809754 14 O s 10 -5.743374 1 O s 43 -5.715441 2 N s 314 -5.042001 12 N s 103 -3.822233 4 C py 368 -3.632180 14 O s 97 -3.604845 4 C s 316 3.303470 12 N py Vector 372 Occ=0.000000D+00 E= 3.470686D+00 MO Center= 2.7D-01, 3.1D-01, 9.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 10.042188 15 O s 194 -8.008685 8 C s 281 5.479442 11 C s 225 -5.394348 9 C py 252 -5.349721 10 C s 430 4.769650 16 N s 223 4.732781 9 C s 43 -4.089841 2 N s 196 3.990374 8 C py 459 -3.898125 17 O s Vector 373 Occ=0.000000D+00 E= 3.483040D+00 MO Center= 6.4D-01, -6.0D-02, 1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.770320 5 C s 314 5.373635 12 N s 252 -5.045440 10 C s 459 -4.595525 17 O s 343 -4.453399 13 O s 196 4.409425 8 C py 194 -3.962472 8 C s 397 3.808480 15 O s 455 3.675241 17 O s 484 -3.432696 18 O s Vector 374 Occ=0.000000D+00 E= 3.504364D+00 MO Center= -2.7D-01, -4.2D-01, -4.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.006022 4 C s 281 -6.516314 11 C s 252 5.882982 10 C s 283 -4.755285 11 C py 430 -4.578116 16 N s 99 4.478002 4 C py 254 -3.494561 10 C py 43 -3.416241 2 N s 397 -3.123354 15 O s 253 -2.927365 10 C px Vector 375 Occ=0.000000D+00 E= 3.510451D+00 MO Center= -1.5D-01, 7.5D-02, -1.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.564066 16 N s 372 3.919064 14 O s 43 -3.771264 2 N s 488 -3.623752 18 O s 397 -3.509441 15 O s 223 -3.344822 9 C s 14 3.304944 1 O s 195 3.238317 8 C px 200 -3.152324 8 C py 224 2.938069 9 C px Vector 376 Occ=0.000000D+00 E= 3.539119D+00 MO Center= -1.7D-01, -1.7D-02, -3.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.341007 5 C s 165 -8.271978 7 C s 169 -8.028313 7 C s 281 -6.422334 11 C s 223 -4.169022 9 C s 130 3.998622 5 C s 133 -2.977553 5 C pz 168 -2.757735 7 C pz 430 -2.487903 16 N s 98 2.420771 4 C px Vector 377 Occ=0.000000D+00 E= 3.563460D+00 MO Center= -4.1D-01, 1.9D-02, -3.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.328157 2 N s 169 5.751655 7 C s 281 -5.668646 11 C s 126 -5.396392 5 C s 165 4.759503 7 C s 223 3.776309 9 C s 130 -3.004667 5 C s 283 -2.889474 11 C py 314 2.781419 12 N s 102 2.646360 4 C px Vector 378 Occ=0.000000D+00 E= 3.584966D+00 MO Center= -1.7D-01, 8.9D-02, -4.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -6.501637 7 C s 126 6.195964 5 C s 165 -5.566177 7 C s 194 -4.953246 8 C s 223 4.663995 9 C s 397 3.799920 15 O s 97 -3.306964 4 C s 225 -3.245364 9 C py 253 2.877943 10 C px 314 -2.763129 12 N s Vector 379 Occ=0.000000D+00 E= 3.607170D+00 MO Center= -3.0D-02, -3.2D-01, -1.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.085242 5 C s 252 -11.210666 10 C s 97 -7.878571 4 C s 169 -6.749863 7 C s 281 5.527736 11 C s 253 4.896935 10 C px 225 -4.831883 9 C py 283 4.766364 11 C py 430 -4.384319 16 N s 165 -3.971375 7 C s Vector 380 Occ=0.000000D+00 E= 3.630233D+00 MO Center= 1.1D-01, -2.0D-01, -2.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.809957 5 C s 252 -5.688811 10 C s 169 -4.889308 7 C s 430 -3.863280 16 N s 196 3.580703 8 C py 43 -3.381416 2 N s 314 3.125565 12 N s 127 2.702154 5 C px 130 2.550180 5 C s 99 -2.423843 4 C py Vector 381 Occ=0.000000D+00 E= 3.642671D+00 MO Center= 2.0D-01, -3.8D-02, -1.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -3.581917 8 C s 128 3.325399 5 C py 430 2.539224 16 N s 97 2.523858 4 C s 126 -2.270459 5 C s 99 2.074941 4 C py 98 -1.896093 4 C px 252 1.672023 10 C s 459 -1.485710 17 O s 127 -1.449754 5 C px Vector 382 Occ=0.000000D+00 E= 3.663416D+00 MO Center= 4.6D-02, 3.2D-01, -1.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.770862 9 C s 97 -4.255609 4 C s 314 -4.257491 12 N s 127 3.836976 5 C px 195 -3.109471 8 C px 257 2.606334 10 C px 430 -2.506668 16 N s 147 2.489097 6 H s 169 2.498781 7 C s 39 -2.455099 2 N s Vector 383 Occ=0.000000D+00 E= 3.670885D+00 MO Center= -1.4D-01, 3.0D-01, -1.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.142456 12 N s 281 3.025486 11 C s 426 -2.785658 16 N s 97 -2.624913 4 C s 98 -2.541823 4 C px 430 2.548294 16 N s 397 -2.352838 15 O s 194 -2.282430 8 C s 126 2.123123 5 C s 127 2.098233 5 C px Vector 384 Occ=0.000000D+00 E= 3.677545D+00 MO Center= 1.4D-01, 2.4D-02, -1.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.299950 7 C s 97 -4.537190 4 C s 169 4.012020 7 C s 129 2.759889 5 C pz 43 2.663662 2 N s 195 2.308870 8 C px 14 -2.197363 1 O s 168 2.152623 7 C pz 99 -1.995585 4 C py 10 1.950289 1 O s Vector 385 Occ=0.000000D+00 E= 3.697709D+00 MO Center= -3.2D-02, -3.0D-01, -2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.247617 10 C s 126 -5.675999 5 C s 165 -5.066555 7 C s 281 -4.471138 11 C s 169 -3.527662 7 C s 129 -3.439547 5 C pz 194 3.244701 8 C s 14 -3.005151 1 O s 253 -2.618216 10 C px 127 -2.421298 5 C px Vector 386 Occ=0.000000D+00 E= 3.700664D+00 MO Center= -5.3D-01, -1.8D-01, -9.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 4.224175 7 C s 169 4.016287 7 C s 252 3.896084 10 C s 314 -3.827304 12 N s 39 3.184976 2 N s 126 -2.944648 5 C s 99 2.873355 4 C py 283 -2.665634 11 C py 43 2.595378 2 N s 254 -2.496238 10 C py Vector 387 Occ=0.000000D+00 E= 3.715956D+00 MO Center= 1.9D-01, 1.4D-01, -2.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.741012 10 C s 126 3.690239 5 C s 194 -2.976980 8 C s 225 -2.302623 9 C py 253 2.235933 10 C px 397 1.936142 15 O s 515 1.883962 20 H s 98 1.729961 4 C px 162 -1.633655 7 C px 147 -1.587171 6 H s Vector 388 Occ=0.000000D+00 E= 3.724025D+00 MO Center= -4.9D-01, -1.6D-01, -8.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.387375 4 C s 165 -3.566728 7 C s 426 -2.859016 16 N s 223 -2.716406 9 C s 194 2.664019 8 C s 430 -2.544363 16 N s 282 2.417251 11 C px 169 -2.294410 7 C s 515 -2.214776 20 H s 254 2.170655 10 C py Vector 389 Occ=0.000000D+00 E= 3.734921D+00 MO Center= 9.2D-03, -1.7D-01, -2.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -3.070831 9 C s 194 -3.054522 8 C s 127 2.974225 5 C px 430 2.891282 16 N s 169 2.545408 7 C s 254 2.429659 10 C py 147 2.353582 6 H s 126 2.102508 5 C s 282 2.067043 11 C px 252 1.998194 10 C s Vector 390 Occ=0.000000D+00 E= 3.778947D+00 MO Center= -4.2D-01, -9.3D-03, -5.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.367913 10 C s 254 -3.166180 10 C py 283 -2.955688 11 C py 314 -2.236199 12 N s 281 -2.181276 11 C s 282 -2.166905 11 C px 99 2.020626 4 C py 257 1.920469 10 C px 196 1.907099 8 C py 39 1.782584 2 N s Vector 391 Occ=0.000000D+00 E= 3.784687D+00 MO Center= -9.2D-01, -1.8D-02, -1.4D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 3.610879 5 C px 430 2.820635 16 N s 166 -2.725928 7 C px 43 2.587334 2 N s 488 -2.392735 18 O s 515 1.869107 20 H s 484 1.790539 18 O s 147 1.729713 6 H s 72 -1.714027 3 O s 148 1.674947 6 H s Vector 392 Occ=0.000000D+00 E= 3.795942D+00 MO Center= -6.4D-01, -3.0D-01, -1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 4.143277 5 C py 126 2.800720 5 C s 195 2.024064 8 C px 167 -1.987692 7 C py 180 1.925015 7 C dxy 196 1.855325 8 C py 223 -1.679976 9 C s 484 -1.666448 18 O s 43 -1.501710 2 N s 197 1.415463 8 C pz Vector 393 Occ=0.000000D+00 E= 3.816382D+00 MO Center= -3.6D-01, 2.4D-01, -3.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 5.339416 8 C px 98 -4.203504 4 C px 281 3.842916 11 C s 224 3.414635 9 C px 194 3.291352 8 C s 223 -3.201916 9 C s 282 -3.132414 11 C px 97 -2.902766 4 C s 430 -2.854115 16 N s 128 2.727792 5 C py Vector 394 Occ=0.000000D+00 E= 3.827029D+00 MO Center= -2.2D-01, -4.5D-01, -2.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.840088 9 C s 252 -5.688812 10 C s 194 -5.047057 8 C s 97 3.974467 4 C s 225 -3.489066 9 C py 196 3.353165 8 C py 128 3.154705 5 C py 397 3.079907 15 O s 253 2.796871 10 C px 141 2.365521 5 C dxy Vector 395 Occ=0.000000D+00 E= 3.831079D+00 MO Center= -4.9D-01, 1.7D-02, -6.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 5.917297 5 C py 223 -4.143344 9 C s 97 3.909719 4 C s 98 -3.867293 4 C px 126 -3.831834 5 C s 252 3.451752 10 C s 99 3.084984 4 C py 283 -3.095565 11 C py 430 3.015126 16 N s 196 2.634424 8 C py Vector 396 Occ=0.000000D+00 E= 3.861647D+00 MO Center= -3.9D-01, -3.6D-01, -4.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.577359 4 C s 126 -5.290293 5 C s 99 3.015896 4 C py 535 -2.932946 22 H s 129 -2.332743 5 C pz 128 2.290059 5 C py 525 2.164325 21 H s 147 2.026838 6 H s 225 1.991824 9 C py 277 1.912460 11 C s Vector 397 Occ=0.000000D+00 E= 3.883237D+00 MO Center= -3.4D-01, -1.5D-02, -6.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.636116 9 C s 194 -6.124506 8 C s 126 4.749638 5 C s 252 -4.294973 10 C s 281 -3.827082 11 C s 254 -3.082551 10 C py 225 -2.935847 9 C py 296 -2.299905 11 C dxy 97 2.273146 4 C s 253 2.282385 10 C px Vector 398 Occ=0.000000D+00 E= 3.896693D+00 MO Center= -4.6D-01, -3.5D-01, -3.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.797277 5 C s 252 -5.955693 10 C s 194 -4.533174 8 C s 281 3.573540 11 C s 97 -2.910795 4 C s 223 2.915853 9 C s 225 -2.819376 9 C py 196 2.778370 8 C py 122 -2.305054 5 C s 430 -1.989281 16 N s Vector 399 Occ=0.000000D+00 E= 3.916096D+00 MO Center= -6.0D-01, 1.9D-01, -2.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.877352 7 C s 194 7.673166 8 C s 126 -6.244625 5 C s 223 -5.558925 9 C s 97 4.110376 4 C s 133 4.084996 5 C pz 130 -3.581170 5 C s 129 -2.759825 5 C pz 147 2.308252 6 H s 98 -2.254277 4 C px Vector 400 Occ=0.000000D+00 E= 3.923461D+00 MO Center= 9.1D-02, 3.7D-01, 2.9D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.250268 5 C s 97 -6.540278 4 C s 169 -6.054331 7 C s 194 -5.594395 8 C s 397 -4.107653 15 O s 130 3.244514 5 C s 225 3.025023 9 C py 133 -2.810509 5 C pz 99 -2.699619 4 C py 200 -2.506087 8 C py Vector 401 Occ=0.000000D+00 E= 3.941484D+00 MO Center= -5.4D-01, 2.7D-01, -8.3D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.109381 7 C s 195 -2.712028 8 C px 97 2.358747 4 C s 223 2.064053 9 C s 430 2.060885 16 N s 426 -2.021737 16 N s 201 1.895496 8 C pz 103 -1.839374 4 C py 224 -1.727102 9 C px 488 -1.691053 18 O s Vector 402 Occ=0.000000D+00 E= 3.969789D+00 MO Center= 2.0D-01, 1.4D+00, 3.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 1.591621 10 C dxy 257 1.581963 10 C px 225 -1.470531 9 C py 112 1.461254 4 C dxy 97 -1.421485 4 C s 287 -1.409166 11 C py 296 1.274815 11 C dxy 122 1.263000 5 C s 314 -1.232501 12 N s 426 -1.132922 16 N s Vector 403 Occ=0.000000D+00 E= 3.981845D+00 MO Center= 3.1D-01, 2.6D-01, 1.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.838685 5 C s 252 -8.521839 10 C s 97 -8.227234 4 C s 194 -8.003724 8 C s 223 7.153789 9 C s 225 -6.964441 9 C py 281 6.445299 11 C s 169 -5.818530 7 C s 397 4.916693 15 O s 253 4.524370 10 C px Vector 404 Occ=0.000000D+00 E= 3.991670D+00 MO Center= 6.0D-02, -2.6D-03, -1.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.663441 9 C s 194 -6.796465 8 C s 126 5.908973 5 C s 97 -5.655367 4 C s 252 -5.473197 10 C s 281 3.226236 11 C s 169 -3.136056 7 C s 195 -2.639429 8 C px 283 2.599537 11 C py 133 -2.444700 5 C pz Vector 405 Occ=0.000000D+00 E= 4.001220D+00 MO Center= -4.4D-01, 4.4D-02, -5.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.447755 4 C s 126 -4.338501 5 C s 122 2.313285 5 C s 169 2.299856 7 C s 145 2.143248 5 C dzz 269 -2.125202 10 C dyy 238 -2.022178 9 C dxy 194 1.784369 8 C s 282 1.736315 11 C px 131 1.582434 5 C px Vector 406 Occ=0.000000D+00 E= 4.014985D+00 MO Center= -1.1D+00, -2.0D-02, -2.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.483166 11 C s 132 3.341676 5 C py 195 2.531020 8 C px 426 2.258491 16 N s 39 -2.229664 2 N s 430 -2.145769 16 N s 98 -2.132020 4 C px 128 2.051005 5 C py 223 -1.898134 9 C s 43 1.685061 2 N s Vector 407 Occ=0.000000D+00 E= 4.030363D+00 MO Center= -3.1D-01, 2.8D-01, -4.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.661378 8 C s 126 -5.613765 5 C s 223 -5.613996 9 C s 252 4.619454 10 C s 128 -3.318643 5 C py 296 2.518134 11 C dxy 254 2.407980 10 C py 112 2.380764 4 C dxy 144 -2.372031 5 C dyz 225 2.021735 9 C py Vector 408 Occ=0.000000D+00 E= 4.078913D+00 MO Center= -5.1D-01, -1.7D-01, -7.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.227830 7 C s 194 -3.049083 8 C s 169 -2.723013 7 C s 147 -2.684469 6 H s 269 -2.373775 10 C dyy 397 2.233774 15 O s 238 -2.218928 9 C dxy 142 -2.037833 5 C dxz 296 1.942079 11 C dxy 122 1.873749 5 C s Vector 409 Occ=0.000000D+00 E= 4.084388D+00 MO Center= -2.5D-01, -6.9D-02, -2.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.130186 11 C s 238 3.469917 9 C dxy 252 -3.027464 10 C s 112 2.875464 4 C dxy 296 2.775942 11 C dxy 97 -2.579611 4 C s 196 2.545542 8 C py 427 -2.372916 16 N px 10 -2.259024 1 O s 209 2.254523 8 C dxy Vector 410 Occ=0.000000D+00 E= 4.114206D+00 MO Center= 6.0D-01, -1.2D+00, 5.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.367012 7 C s 169 2.497735 7 C s 281 2.260723 11 C s 194 -2.116899 8 C s 254 2.003904 10 C py 130 -1.795450 5 C s 97 -1.640962 4 C s 99 -1.486815 4 C py 267 1.490517 10 C dxy 133 1.470293 5 C pz Vector 411 Occ=0.000000D+00 E= 4.141947D+00 MO Center= 3.6D-01, -2.8D-01, 6.2D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.160486 10 C s 238 -2.778555 9 C dxy 281 -2.382239 11 C s 169 -2.181701 7 C s 254 -2.056764 10 C py 241 -1.919695 9 C dyz 397 1.769434 15 O s 93 1.586435 4 C s 111 1.580633 4 C dxx 194 1.542448 8 C s Vector 412 Occ=0.000000D+00 E= 4.158808D+00 MO Center= -9.2D-01, -5.9D-02, -1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.334023 11 C s 97 -4.296000 4 C s 223 -3.931867 9 C s 194 2.368963 8 C s 128 2.309120 5 C py 98 -2.263808 4 C px 277 -1.991823 11 C s 535 1.980098 22 H s 144 1.899912 5 C dyz 169 -1.875918 7 C s Vector 413 Occ=0.000000D+00 E= 4.170907D+00 MO Center= -5.0D-01, -3.1D-01, -8.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.267381 11 C s 254 3.166983 10 C py 535 2.588614 22 H s 296 2.559043 11 C dxy 169 -2.102971 7 C s 194 -2.108490 8 C s 223 -2.059527 9 C s 224 -1.954192 9 C px 298 -1.679176 11 C dyy 93 -1.611233 4 C s Vector 414 Occ=0.000000D+00 E= 4.212461D+00 MO Center= -3.2D-01, 7.1D-03, -5.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.462507 5 C s 223 -6.699537 9 C s 195 4.764235 8 C px 194 4.409599 8 C s 224 4.363226 9 C px 277 -3.590574 11 C s 269 3.539940 10 C dyy 93 3.352518 4 C s 98 3.183022 4 C px 295 -3.154508 11 C dxx Vector 415 Occ=0.000000D+00 E= 4.244347D+00 MO Center= -3.3D-01, -2.7D-01, -6.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.675145 11 C s 223 4.620233 9 C s 535 4.089001 22 H s 252 -3.904717 10 C s 277 -3.629799 11 C s 298 -3.487456 11 C dyy 194 -3.068218 8 C s 219 -2.504558 9 C s 296 2.332204 11 C dxy 248 2.179447 10 C s Vector 416 Occ=0.000000D+00 E= 4.246045D+00 MO Center= -2.8D-01, 7.5D-02, -9.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.114627 11 C s 252 -6.663572 10 C s 223 6.536087 9 C s 126 -5.132572 5 C s 97 -3.516045 4 C s 277 -3.170001 11 C s 269 2.718211 10 C dyy 98 -2.652596 4 C px 282 -2.591158 11 C px 295 -2.210783 11 C dxx Vector 417 Occ=0.000000D+00 E= 4.276812D+00 MO Center= -2.7D-01, -1.3D-01, -1.1D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.592899 11 C s 426 -1.866354 16 N s 252 -1.676825 10 C s 266 1.561582 10 C dxx 223 -1.476107 9 C s 208 -1.403685 8 C dxx 128 1.344196 5 C py 167 -1.335219 7 C py 194 1.312737 8 C s 126 1.303920 5 C s Vector 418 Occ=0.000000D+00 E= 4.288405D+00 MO Center= -1.2D+00, -1.2D-01, -1.9D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.567257 5 C s 252 -3.211106 10 C s 97 -3.091588 4 C s 430 2.739098 16 N s 165 2.605390 7 C s 169 2.223100 7 C s 296 -2.053154 11 C dxy 196 1.943182 8 C py 130 -1.821321 5 C s 166 1.769332 7 C px Vector 419 Occ=0.000000D+00 E= 4.296500D+00 MO Center= -5.2D-01, 2.1D-02, -1.0D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 3.845745 22 H s 252 3.016389 10 C s 298 -3.005968 11 C dyy 209 2.817734 8 C dxy 169 2.723474 7 C s 296 2.653101 11 C dxy 127 -2.511461 5 C px 128 -2.407580 5 C py 97 2.267206 4 C s 190 2.188638 8 C s Vector 420 Occ=0.000000D+00 E= 4.307981D+00 MO Center= -3.7D-01, -3.0D-02, -1.0D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.760777 10 C s 194 -3.090014 8 C s 535 1.913964 22 H s 209 -1.833941 8 C dxy 296 1.600410 11 C dxy 248 -1.510974 10 C s 112 1.470524 4 C dxy 169 1.375890 7 C s 97 1.333695 4 C s 397 1.336165 15 O s Vector 421 Occ=0.000000D+00 E= 4.343951D+00 MO Center= -2.0D-01, -2.3D-01, -2.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -5.673226 11 C s 97 5.314612 4 C s 223 4.010703 9 C s 252 -2.621919 10 C s 194 -2.399180 8 C s 426 2.066066 16 N s 248 1.957103 10 C s 401 -1.873818 15 O s 98 1.856831 4 C px 296 -1.856453 11 C dxy Vector 422 Occ=0.000000D+00 E= 4.359749D+00 MO Center= -6.6D-01, 1.3D-02, -4.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 11.028190 10 C s 223 -8.051189 9 C s 194 7.880105 8 C s 126 -7.727029 5 C s 281 -7.725488 11 C s 97 6.722635 4 C s 99 3.633051 4 C py 225 3.579378 9 C py 196 -3.554646 8 C py 127 -3.339006 5 C px Vector 423 Occ=0.000000D+00 E= 4.382433D+00 MO Center= 3.9D-01, 1.2D+00, 2.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 4.412426 23 H s 401 -3.338526 15 O s 224 2.908936 9 C px 254 -2.782977 10 C py 459 -2.218112 17 O s 397 -1.868375 15 O s 238 1.850846 9 C dxy 252 -1.748596 10 C s 282 -1.673893 11 C px 343 -1.516353 13 O s Vector 424 Occ=0.000000D+00 E= 4.398056D+00 MO Center= -2.8D-01, 2.2D-01, 5.4D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -2.942793 10 C s 194 2.717836 8 C s 128 -2.312983 5 C py 266 -1.510012 10 C dxx 169 -1.485798 7 C s 316 -1.446539 12 N py 240 1.425248 9 C dyy 238 1.317768 9 C dxy 14 1.287737 1 O s 459 -1.247605 17 O s Vector 425 Occ=0.000000D+00 E= 4.432846D+00 MO Center= -7.7D-01, 1.2D-01, -1.3D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.363921 5 C s 97 7.651501 4 C s 281 -3.714361 11 C s 99 3.505429 4 C py 165 -3.474166 7 C s 127 -3.249930 5 C px 169 -2.899115 7 C s 194 2.843310 8 C s 546 2.784605 23 H s 252 2.495217 10 C s Vector 426 Occ=0.000000D+00 E= 4.450475D+00 MO Center= -1.5D-01, 7.4D-01, -1.4D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -4.251137 11 C s 252 4.020940 10 C s 97 3.940025 4 C s 223 -3.592092 9 C s 269 2.872475 10 C dyy 129 -2.614596 5 C pz 237 -2.314372 9 C dxx 194 2.071959 8 C s 296 -1.674700 11 C dxy 225 1.559576 9 C py Vector 427 Occ=0.000000D+00 E= 4.458522D+00 MO Center= -9.4D-01, 6.9D-01, -2.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.680460 8 C s 223 -6.079972 9 C s 128 -5.247373 5 C py 97 -3.737667 4 C s 196 -3.649220 8 C py 225 3.392248 9 C py 252 2.651994 10 C s 397 -2.437912 15 O s 99 -2.322780 4 C py 224 2.133310 9 C px Vector 428 Occ=0.000000D+00 E= 4.525617D+00 MO Center= -1.3D+00, 3.4D-01, -3.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.268443 5 C s 97 -7.048330 4 C s 194 -6.219634 8 C s 252 -5.370937 10 C s 196 5.012702 8 C py 223 4.492363 9 C s 129 4.448478 5 C pz 127 3.624895 5 C px 122 -3.593749 5 C s 99 -3.494871 4 C py Vector 429 Occ=0.000000D+00 E= 4.563327D+00 MO Center= -5.4D-01, -3.3D-02, -1.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.766010 8 C s 224 4.080849 9 C px 126 -3.561159 5 C s 254 -3.525932 10 C py 223 -3.381714 9 C s 98 -3.130168 4 C px 128 3.009869 5 C py 238 -2.989357 9 C dxy 195 2.543761 8 C px 283 -2.555561 11 C py Vector 430 Occ=0.000000D+00 E= 4.586292D+00 MO Center= 1.1D+00, -4.9D-01, 3.9D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.448088 5 C s 225 -3.980085 9 C py 196 3.302210 8 C py 281 -2.970038 11 C s 224 2.785857 9 C px 254 -2.778084 10 C py 316 -2.757916 12 N py 267 2.724007 10 C dxy 372 -2.215871 14 O s 343 2.165181 13 O s Vector 431 Occ=0.000000D+00 E= 4.615205D+00 MO Center= 4.3D-02, -1.2D-01, -5.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.914075 4 C s 252 -3.797352 10 C s 254 3.067078 10 C py 282 2.792759 11 C px 238 2.729505 9 C dxy 283 2.525232 11 C py 126 2.445385 5 C s 269 2.412251 10 C dyy 98 2.293717 4 C px 224 -2.299641 9 C px Vector 432 Occ=0.000000D+00 E= 4.650841D+00 MO Center= 2.5D-01, -6.3D-01, 1.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 5.098578 11 C px 254 4.916396 10 C py 223 -3.970910 9 C s 97 3.505386 4 C s 112 3.097570 4 C dxy 98 3.007243 4 C px 283 2.884173 11 C py 238 -2.683588 9 C dxy 99 -2.656036 4 C py 397 2.453787 15 O s Vector 433 Occ=0.000000D+00 E= 4.712946D+00 MO Center= -2.1D-01, -6.8D-02, -2.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.409907 5 C s 281 7.549735 11 C s 194 -5.497546 8 C s 296 -5.061734 11 C dxy 252 -4.891103 10 C s 97 -4.401531 4 C s 209 3.196181 8 C dxy 397 3.055075 15 O s 122 -3.038342 5 C s 269 3.024701 10 C dyy Vector 434 Occ=0.000000D+00 E= 4.815493D+00 MO Center= -1.0D+00, -6.1D-01, -1.0D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.881202 5 C s 194 -3.304917 8 C s 97 -3.250016 4 C s 223 2.545871 9 C s 122 -2.471602 5 C s 238 2.333618 9 C dxy 169 2.226506 7 C s 209 2.210102 8 C dxy 281 2.203211 11 C s 269 2.144543 10 C dyy Vector 435 Occ=0.000000D+00 E= 4.844112D+00 MO Center= 7.6D-01, -1.2D-01, 9.0D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.757921 5 C s 535 3.859105 22 H s 298 -2.899483 11 C dyy 266 2.872867 10 C dxx 248 2.593133 10 C s 281 -2.378265 11 C s 430 2.290506 16 N s 296 2.229347 11 C dxy 277 -2.174426 11 C s 426 -2.094582 16 N s Vector 436 Occ=0.000000D+00 E= 4.877702D+00 MO Center= -1.1D+00, 1.3D-01, -2.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.005940 16 N s 126 -2.204838 5 C s 39 -1.970501 2 N s 296 1.937929 11 C dxy 114 1.870389 4 C dyy 535 1.874580 22 H s 97 1.790720 4 C s 112 1.789163 4 C dxy 211 -1.745129 8 C dyy 190 -1.640807 8 C s Vector 437 Occ=0.000000D+00 E= 4.933675D+00 MO Center= 7.3D-01, -1.3D-01, 1.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.225905 12 N s 426 -3.403951 16 N s 39 -2.076733 2 N s 112 1.781929 4 C dxy 269 -1.777537 10 C dyy 97 1.650736 4 C s 196 1.650827 8 C py 296 1.644300 11 C dxy 194 1.624546 8 C s 252 -1.597414 10 C s Vector 438 Occ=0.000000D+00 E= 4.969462D+00 MO Center= 1.4D+00, -3.6D-02, 5.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 1.614014 4 C s 195 1.606881 8 C px 322 1.515145 12 N dyz 328 -1.473344 12 N dyz 223 -1.333566 9 C s 224 1.335330 9 C px 426 1.203538 16 N s 281 -1.133458 11 C s 310 1.126911 12 N s 253 -1.106614 10 C px Vector 439 Occ=0.000000D+00 E= 4.985057D+00 MO Center= 5.3D-01, -9.0D-01, 2.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.483709 5 C s 281 -1.858782 11 C s 254 -1.117806 10 C py 320 1.059977 12 N dxz 194 -0.940283 8 C s 98 0.906398 4 C px 196 0.910095 8 C py 326 -0.887693 12 N dxz 49 -0.880542 2 N dxz 252 -0.867399 10 C s Vector 440 Occ=0.000000D+00 E= 4.997716D+00 MO Center= 9.6D-01, -9.9D-01, 3.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 2.058827 7 C s 281 -1.712243 11 C s 130 -1.258648 5 C s 223 1.173439 9 C s 320 1.146542 12 N dxz 326 -1.078395 12 N dxz 254 -1.020900 10 C py 224 0.955491 9 C px 43 0.868270 2 N s 133 0.796904 5 C pz Vector 441 Occ=0.000000D+00 E= 5.013672D+00 MO Center= -4.1D-01, 1.1D+00, 9.5D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.490691 5 C s 310 1.339871 12 N s 281 -1.274886 11 C s 39 1.141339 2 N s 436 -1.118753 16 N dxz 196 1.110768 8 C py 426 -1.051125 16 N s 442 1.054413 16 N dxz 194 1.036738 8 C s 98 1.027076 4 C px Vector 442 Occ=0.000000D+00 E= 5.016612D+00 MO Center= -8.7D-01, -2.0D+00, -3.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.601346 2 N dyz 57 -1.469994 2 N dyz 97 -1.367741 4 C s 223 -1.026577 9 C s 126 0.970314 5 C s 113 -0.957956 4 C dxz 525 -0.850496 21 H s 54 0.784047 2 N dxy 131 0.721472 5 C px 100 0.698276 4 C pz Vector 443 Occ=0.000000D+00 E= 5.037696D+00 MO Center= -1.3D+00, 1.7D+00, -1.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 438 1.483109 16 N dyz 444 -1.368913 16 N dyz 194 1.247228 8 C s 128 1.124108 5 C py 132 -0.776825 5 C py 210 0.778194 8 C dxz 441 0.763819 16 N dxy 43 -0.741124 2 N s 126 -0.730053 5 C s 208 -0.714975 8 C dxx Vector 444 Occ=0.000000D+00 E= 5.127324D+00 MO Center= 4.2D-01, -8.4D-01, 1.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.716941 4 C dxy 296 2.550088 11 C dxy 281 -2.478793 11 C s 39 2.242450 2 N s 126 -2.230505 5 C s 430 2.202578 16 N s 343 1.706754 13 O s 535 1.535671 22 H s 122 1.450239 5 C s 287 1.406043 11 C py Vector 445 Occ=0.000000D+00 E= 5.134900D+00 MO Center= -6.1D-01, 1.4D+00, 3.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.826901 5 C s 281 1.713094 11 C s 296 -1.576502 11 C dxy 112 -1.540800 4 C dxy 39 -1.371895 2 N s 454 -1.189861 17 O pz 14 1.067283 1 O s 287 -0.990199 11 C py 450 0.947722 17 O pz 43 -0.897167 2 N s Vector 446 Occ=0.000000D+00 E= 5.141918D+00 MO Center= 1.2D+00, -9.5D-01, 6.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.405971 5 C s 133 1.021849 5 C pz 194 0.890607 8 C s 367 -0.853221 14 O pz 372 0.790634 14 O s 426 -0.778570 16 N s 228 -0.738204 9 C px 9 0.727254 1 O pz 316 0.698828 12 N py 363 0.699507 14 O pz Vector 447 Occ=0.000000D+00 E= 5.148335D+00 MO Center= 1.1D+00, -9.0D-01, 4.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 1.249862 17 O s 126 1.165851 5 C s 426 -1.127649 16 N s 257 1.060939 10 C px 39 1.031167 2 N s 267 -1.031707 10 C dxy 97 -1.002323 4 C s 250 0.979165 10 C py 430 -0.944571 16 N s 338 0.893536 13 O pz Vector 448 Occ=0.000000D+00 E= 5.155260D+00 MO Center= 2.0D+00, -8.8D-01, 7.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.568156 9 C s 426 -1.213025 16 N s 39 1.195716 2 N s 43 1.109856 2 N s 367 1.083692 14 O pz 250 0.998862 10 C py 267 -0.980717 10 C dxy 194 0.956176 8 C s 238 0.956353 9 C dxy 254 -0.879155 10 C py Vector 449 Occ=0.000000D+00 E= 5.160405D+00 MO Center= -8.7D-01, -4.6D-01, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 -1.297531 2 N px 14 1.258802 1 O s 72 -1.090881 3 O s 128 -0.998981 5 C py 43 -0.976743 2 N s 314 -0.980788 12 N s 103 -0.958604 4 C py 39 -0.913281 2 N s 431 0.914782 16 N px 67 -0.909419 3 O pz Vector 450 Occ=0.000000D+00 E= 5.164990D+00 MO Center= 2.0D-01, 2.9D-01, 1.7D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.672623 2 N s 296 2.427024 11 C dxy 112 2.156949 4 C dxy 128 -1.712739 5 C py 97 -1.607477 4 C s 314 1.583143 12 N s 169 1.357569 7 C s 250 1.356947 10 C py 98 1.330874 4 C px 343 -1.281241 13 O s Vector 451 Occ=0.000000D+00 E= 5.174943D+00 MO Center= -2.0D+00, 2.3D-01, -7.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 0.974447 9 C s 169 0.949390 7 C s 147 0.920102 6 H s 483 0.914277 18 O pz 316 -0.787629 12 N py 343 0.767999 13 O s 127 0.745506 5 C px 479 -0.726375 18 O pz 123 0.674558 5 C px 432 0.671286 16 N py Vector 452 Occ=0.000000D+00 E= 5.179492D+00 MO Center= 7.6D-01, 7.4D-01, 4.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -2.952772 16 N s 223 2.788139 9 C s 238 2.401042 9 C dxy 126 2.388863 5 C s 252 -2.195773 10 C s 195 -2.021186 8 C px 169 -1.853306 7 C s 267 -1.769204 10 C dxy 250 1.751076 10 C py 224 -1.654409 9 C px Vector 453 Occ=0.000000D+00 E= 5.188910D+00 MO Center= -7.7D-01, -1.3D-01, -3.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 1.971466 11 C dxy 169 1.812463 7 C s 238 -1.816827 9 C dxy 130 -1.697036 5 C s 223 -1.585373 9 C s 343 -1.487931 13 O s 209 -1.475094 8 C dxy 165 -1.416739 7 C s 269 -1.405401 10 C dyy 316 1.379890 12 N py Vector 454 Occ=0.000000D+00 E= 5.203959D+00 MO Center= -6.9D-01, -8.2D-01, -3.9D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.892813 5 C s 72 2.894948 3 O s 43 -2.391982 2 N s 44 2.328575 2 N px 122 -1.615493 5 C s 102 -1.445239 4 C px 343 1.393454 13 O s 431 1.391773 16 N px 194 -1.369201 8 C s 228 1.343410 9 C px Vector 455 Occ=0.000000D+00 E= 5.215844D+00 MO Center= -7.5D-01, 9.5D-01, -6.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.764796 16 N s 169 3.200184 7 C s 126 -2.606014 5 C s 488 -2.545504 18 O s 199 2.476428 8 C px 130 -2.171022 5 C s 343 2.134007 13 O s 287 -1.936189 11 C py 316 -1.926929 12 N py 257 1.892957 10 C px Vector 456 Occ=0.000000D+00 E= 5.228086D+00 MO Center= -4.5D-01, -1.0D+00, -1.1D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.463064 2 N s 169 3.238947 7 C s 102 2.176563 4 C px 130 -1.888531 5 C s 39 -1.828480 2 N s 343 1.640003 13 O s 535 1.638420 22 H s 133 1.573296 5 C pz 316 -1.506119 12 N py 14 -1.477065 1 O s Vector 457 Occ=0.000000D+00 E= 5.233054D+00 MO Center= 1.9D-02, -5.0D-01, -2.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.570082 3 O s 44 3.286772 2 N px 132 -3.130671 5 C py 14 -3.077291 1 O s 343 -2.964052 13 O s 286 2.559490 11 C px 488 -2.551264 18 O s 316 2.492720 12 N py 45 -2.086995 2 N py 102 -1.981041 4 C px Vector 458 Occ=0.000000D+00 E= 5.258832D+00 MO Center= 1.3D+00, -4.1D-01, 6.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -4.033549 14 O s 430 -3.877350 16 N s 14 3.677757 1 O s 316 -3.349724 12 N py 314 3.239479 12 N s 43 -2.970422 2 N s 459 2.915327 17 O s 286 -2.727367 11 C px 44 -2.411024 2 N px 200 2.236124 8 C py Vector 459 Occ=0.000000D+00 E= 5.271899D+00 MO Center= 3.1D-01, 1.0D+00, 1.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.360515 8 C s 314 -2.940635 12 N s 430 -2.942701 16 N s 459 2.771229 17 O s 126 -2.487129 5 C s 372 2.344614 14 O s 224 2.237625 9 C px 43 2.098009 2 N s 195 1.707551 8 C px 14 -1.624156 1 O s Vector 460 Occ=0.000000D+00 E= 5.280598D+00 MO Center= -1.7D+00, 1.5D+00, -6.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 4.576716 18 O s 430 -3.521264 16 N s 431 3.525446 16 N px 132 2.431809 5 C py 459 -2.144444 17 O s 199 -1.913335 8 C px 228 1.861512 9 C px 43 1.818294 2 N s 72 -1.750083 3 O s 433 1.615743 16 N pz Vector 461 Occ=0.000000D+00 E= 5.294067D+00 MO Center= -1.3D+00, -1.3D+00, -9.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.392116 2 N s 72 -3.802755 3 O s 126 3.382506 5 C s 44 -2.476303 2 N px 223 -2.379429 9 C s 102 2.253013 4 C px 296 1.855189 11 C dxy 114 1.720301 4 C dyy 535 1.683192 22 H s 426 1.628094 16 N s Vector 462 Occ=0.000000D+00 E= 5.375774D+00 MO Center= 4.2D-01, -6.7D-01, 1.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.132466 5 C s 310 -5.938771 12 N s 39 -5.458426 2 N s 281 4.074866 11 C s 426 -3.650835 16 N s 223 3.568210 9 C s 122 -3.183045 5 C s 269 2.849829 10 C dyy 277 -2.652645 11 C s 248 2.278248 10 C s Vector 463 Occ=0.000000D+00 E= 5.517129D+00 MO Center= -7.7D-01, -4.1D-01, -1.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.597755 2 N s 426 -8.326884 16 N s 223 5.657107 9 C s 196 3.879260 8 C py 225 -3.876025 9 C py 99 3.617881 4 C py 310 -3.564737 12 N s 254 -2.787272 10 C py 281 -2.403078 11 C s 43 -2.387960 2 N s Vector 464 Occ=0.000000D+00 E= 5.534272D+00 MO Center= 5.6D-01, 4.9D-01, 3.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 8.830891 12 N s 426 -7.863878 16 N s 253 -4.516165 10 C px 281 -3.715686 11 C s 194 3.663490 8 C s 39 -3.596967 2 N s 224 2.598856 9 C px 97 2.443570 4 C s 248 -2.431485 10 C s 196 2.360934 8 C py Vector 465 Occ=0.000000D+00 E= 5.586664D+00 MO Center= 4.3D-01, -3.4D-01, 2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.079137 7 C s 252 2.582103 10 C s 253 -2.436628 10 C px 126 -2.346782 5 C s 281 -2.118201 11 C s 97 2.036928 4 C s 54 1.931798 2 N dxy 225 1.922772 9 C py 196 -1.906471 8 C py 194 1.884590 8 C s Vector 466 Occ=0.000000D+00 E= 5.596640D+00 MO Center= 3.9D-01, -5.0D-02, 2.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 2.454521 12 N dxy 267 2.441616 10 C dxy 223 -2.092367 9 C s 112 -1.717722 4 C dxy 310 1.625881 12 N s 253 -1.489408 10 C px 128 1.457928 5 C py 252 1.238780 10 C s 54 -1.206659 2 N dxy 440 1.106143 16 N dxx Vector 467 Occ=0.000000D+00 E= 5.651644D+00 MO Center= -1.4D+00, 9.2D-01, -1.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 2.819698 16 N dxy 430 -2.516789 16 N s 196 2.445191 8 C py 281 -2.376245 11 C s 428 2.333921 16 N py 195 -2.277442 8 C px 54 1.997025 2 N dxy 209 -1.978560 8 C dxy 223 1.869881 9 C s 99 1.770513 4 C py Vector 468 Occ=0.000000D+00 E= 5.665971D+00 MO Center= 9.2D-01, -1.3D+00, 3.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.614979 10 C px 223 2.520164 9 C s 112 -2.037885 4 C dxy 311 2.041879 12 N px 252 -1.822508 10 C s 41 1.620369 2 N py 54 1.603770 2 N dxy 99 1.589322 4 C py 249 1.440946 10 C px 324 -1.432302 12 N dxx Vector 469 Occ=0.000000D+00 E= 5.779512D+00 MO Center= -1.6D-01, 1.3D+00, 2.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.541036 5 C s 267 3.693095 10 C dxy 209 3.185721 8 C dxy 225 -2.880291 9 C py 325 2.873405 12 N dxy 97 -2.816189 4 C s 238 2.777042 9 C dxy 122 -2.550447 5 C s 196 2.341197 8 C py 212 2.228842 8 C dyz Vector 470 Occ=0.000000D+00 E= 5.799945D+00 MO Center= 1.1D-01, -1.5D+00, 5.5D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.581289 5 C s 112 -4.436791 4 C dxy 267 -3.786283 10 C dxy 296 -3.699672 11 C dxy 325 -2.928699 12 N dxy 194 -2.669617 8 C s 122 -2.463233 5 C s 277 2.363578 11 C s 115 -2.101740 4 C dyz 281 -2.104103 11 C s Vector 471 Occ=0.000000D+00 E= 5.989071D+00 MO Center= 8.4D-01, 2.2D+00, 7.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 4.183536 9 C py 252 4.135767 10 C s 196 -3.531800 8 C py 426 2.587109 16 N s 223 -2.418592 9 C s 126 -2.314518 5 C s 401 -2.322505 15 O s 253 -2.124382 10 C px 546 2.100445 23 H s 254 1.977244 10 C py Vector 472 Occ=0.000000D+00 E= 6.239143D+00 MO Center= -1.5D-01, 2.2D+00, 4.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.422404 8 C s 223 -1.918881 9 C s 252 1.868346 10 C s 224 1.846411 9 C px 238 -1.814666 9 C dxy 426 1.654816 16 N s 195 1.515145 8 C px 196 -1.405686 8 C py 221 -1.382398 9 C py 395 -1.371871 15 O py Vector 473 Occ=0.000000D+00 E= 6.339264D+00 MO Center= -3.3D-01, 1.9D+00, 3.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 2.814471 8 C dxy 238 2.298270 9 C dxy 252 -2.212703 10 C s 430 -1.904154 16 N s 281 1.590986 11 C s 441 -1.581708 16 N dxy 210 1.530700 8 C dxz 223 1.510021 9 C s 424 -1.413098 16 N py 237 -1.364581 9 C dxx Vector 474 Occ=0.000000D+00 E= 6.375615D+00 MO Center= -1.6D-01, -1.6D+00, -1.9D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 2.230736 9 C dxy 269 2.196792 10 C dyy 112 -2.103542 4 C dxy 223 2.059303 9 C s 39 2.004555 2 N s 194 -2.013915 8 C s 126 1.922580 5 C s 277 -1.738972 11 C s 122 -1.655770 5 C s 209 1.586029 8 C dxy Vector 475 Occ=0.000000D+00 E= 6.396098D+00 MO Center= 1.8D+00, -9.6D-01, 6.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 269 2.244817 10 C dyy 327 -1.959363 12 N dyy 126 1.943030 5 C s 97 -1.521530 4 C s 310 1.413341 12 N s 307 -1.385700 12 N px 314 -1.391544 12 N s 43 1.321332 2 N s 238 1.254805 9 C dxy 366 1.252896 14 O py Vector 476 Occ=0.000000D+00 E= 6.479288D+00 MO Center= -1.8D+00, 1.9D+00, -1.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.855328 16 N px 481 1.742398 18 O px 488 1.429076 18 O s 440 -1.372061 16 N dxx 498 1.335332 18 O dxx 459 -1.151625 17 O s 223 1.016904 9 C s 196 -0.958687 8 C py 500 0.961357 18 O dxz 477 -0.926151 18 O px Vector 477 Occ=0.000000D+00 E= 6.508441D+00 MO Center= -8.8D-02, -1.6D+00, 5.2D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.500054 2 N px 98 -1.428104 4 C px 308 1.223165 12 N py 126 -1.159192 5 C s 325 1.155001 12 N dxy 14 -1.106393 1 O s 40 1.089538 2 N px 254 -1.072983 10 C py 282 -1.055238 11 C px 8 -1.032724 1 O py Vector 478 Occ=0.000000D+00 E= 6.523365D+00 MO Center= 1.8D+00, -1.0D+00, 5.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 1.982240 12 N py 325 1.936620 12 N dxy 254 -1.783573 10 C py 281 -1.746364 11 C s 126 1.399508 5 C s 312 1.251746 12 N py 337 1.223043 13 O py 267 1.152033 10 C dxy 343 -1.146560 13 O s 98 1.116901 4 C px Vector 479 Occ=0.000000D+00 E= 6.858639D+00 MO Center= -7.1D-01, -3.5D+00, -1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.171298 1 O dxz 22 0.830064 1 O dyz 223 0.622225 9 C s 26 -0.571268 1 O dxz 18 -0.558196 1 O dxx 80 -0.514241 3 O dyz 126 0.505614 5 C s 23 0.496208 1 O dzz 169 -0.451202 7 C s 28 -0.417719 1 O dyz Vector 480 Occ=0.000000D+00 E= 6.864251D+00 MO Center= 3.2D+00, -7.9D-01, 1.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 1.165221 14 O dxz 380 0.933267 14 O dyz 310 0.768720 12 N s 351 0.704464 13 O dyz 314 0.624653 12 N s 384 -0.576661 14 O dxz 97 0.489669 4 C s 349 -0.470389 13 O dxz 386 -0.451536 14 O dyz 376 -0.442761 14 O dxx Vector 481 Occ=0.000000D+00 E= 6.873299D+00 MO Center= -5.9D-01, 2.9D+00, 4.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.190127 17 O dxz 169 -0.693774 7 C s 407 0.687290 15 O dxz 126 0.620955 5 C s 471 -0.594640 17 O dxz 467 -0.583598 17 O dyz 409 -0.512284 15 O dyz 281 0.490968 11 C s 463 -0.448909 17 O dxx 133 -0.391861 5 C pz Vector 482 Occ=0.000000D+00 E= 6.893450D+00 MO Center= -5.5D-01, -1.3D+00, -2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.212933 3 O dyz 194 -0.796441 8 C s 349 -0.716863 13 O dxz 128 0.640934 5 C py 86 -0.625041 3 O dyz 546 0.532504 23 H s 22 0.499896 1 O dyz 254 -0.490368 10 C py 77 -0.480309 3 O dxy 314 0.457816 12 N s Vector 483 Occ=0.000000D+00 E= 6.896627D+00 MO Center= 1.7D+00, -4.6D-01, 5.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.748049 11 C s 349 1.133023 13 O dxz 80 0.880171 3 O dyz 169 0.789932 7 C s 546 -0.772603 23 H s 253 0.650545 10 C px 351 -0.641572 13 O dyz 252 -0.622435 10 C s 378 0.624120 14 O dxz 401 0.604363 15 O s Vector 484 Occ=0.000000D+00 E= 6.902421D+00 MO Center= -2.2D+00, 1.6D+00, -3.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.310928 7 C s 496 -1.221060 18 O dyz 223 1.089696 9 C s 252 -0.946618 10 C s 97 -0.777043 4 C s 130 -0.756199 5 C s 148 0.704383 6 H s 131 0.687751 5 C px 502 0.630357 18 O dyz 281 0.617752 11 C s Vector 485 Occ=0.000000D+00 E= 6.963681D+00 MO Center= 2.0D+00, -6.3D-01, 6.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -2.146790 12 N s 126 2.086885 5 C s 43 -1.567297 2 N s 252 1.453106 10 C s 257 0.983087 10 C px 535 0.905101 22 H s 169 -0.847125 7 C s 296 0.834493 11 C dxy 165 -0.769214 7 C s 194 0.694277 8 C s Vector 486 Occ=0.000000D+00 E= 6.971585D+00 MO Center= 5.9D-01, -2.4D+00, 2.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.259494 2 N s 281 2.256535 11 C s 253 1.641742 10 C px 194 -1.225441 8 C s 97 -1.166947 4 C s 314 -1.169171 12 N s 252 -1.093550 10 C s 254 1.015042 10 C py 310 -1.010313 12 N s 169 0.898970 7 C s Vector 487 Occ=0.000000D+00 E= 7.000585D+00 MO Center= 2.3D+00, -7.3D-01, 8.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.808603 11 C s 223 -2.334781 9 C s 128 1.539327 5 C py 97 -1.531108 4 C s 254 1.514080 10 C py 312 -1.501037 12 N py 43 1.270219 2 N s 98 -1.238410 4 C px 339 1.059109 13 O s 195 1.028226 8 C px Vector 488 Occ=0.000000D+00 E= 7.024420D+00 MO Center= -2.0D+00, 1.9D+00, -2.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -2.410773 9 C s 165 2.332454 7 C s 430 2.202469 16 N s 169 1.775170 7 C s 195 1.717927 8 C px 98 1.446822 4 C px 99 -1.345883 4 C py 129 1.308032 5 C pz 199 1.181483 8 C px 426 1.128585 16 N s Vector 489 Occ=0.000000D+00 E= 7.037558D+00 MO Center= -1.2D+00, -1.2D+00, -3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.933711 11 C s 98 -2.032391 4 C px 165 -1.780813 7 C s 254 1.688414 10 C py 169 -1.617250 7 C s 196 -1.611380 8 C py 194 1.341288 8 C s 129 -1.326566 5 C pz 41 -1.105107 2 N py 43 -1.064378 2 N s Vector 490 Occ=0.000000D+00 E= 7.042544D+00 MO Center= -1.7D+00, 1.6D+00, -1.7D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 2.460496 5 C py 223 2.049257 9 C s 194 -1.581049 8 C s 196 1.530615 8 C py 99 1.513449 4 C py 169 -1.453663 7 C s 225 -1.438358 9 C py 254 -1.366136 10 C py 430 -1.348104 16 N s 496 1.039622 18 O dyz Vector 491 Occ=0.000000D+00 E= 7.052304D+00 MO Center= -1.1D+00, -2.7D+00, -3.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.626189 5 C py 196 1.206688 8 C py 281 -1.211590 11 C s 254 -0.987109 10 C py 22 -0.958352 1 O dyz 194 -0.910943 8 C s 97 0.871534 4 C s 225 -0.778238 9 C py 169 0.725551 7 C s 129 0.680927 5 C pz Vector 492 Occ=0.000000D+00 E= 7.055631D+00 MO Center= 2.6D+00, -6.6D-01, 8.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 380 1.008446 14 O dyz 349 0.814611 13 O dxz 351 0.790992 13 O dyz 386 -0.729396 14 O dyz 328 -0.708466 12 N dyz 378 -0.710930 14 O dxz 357 -0.574716 13 O dyz 355 -0.565612 13 O dxz 281 0.537700 11 C s 252 0.519054 10 C s Vector 493 Occ=0.000000D+00 E= 7.074676D+00 MO Center= -1.3D+00, 2.4D+00, 1.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 -0.915135 18 O dxz 467 0.905792 17 O dyz 169 0.719166 7 C s 409 -0.609612 15 O dyz 500 0.600409 18 O dxz 473 -0.595794 17 O dyz 165 0.547291 7 C s 197 0.518556 8 C pz 429 -0.505864 16 N pz 497 -0.455071 18 O dzz Vector 494 Occ=0.000000D+00 E= 7.086333D+00 MO Center= -8.6D-01, -2.5D+00, -2.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.973858 7 C s 78 0.950632 3 O dxz 22 0.824778 1 O dyz 223 -0.780882 9 C s 281 0.730295 11 C s 84 -0.638710 3 O dxz 20 -0.630082 1 O dxz 165 -0.606906 7 C s 133 -0.585098 5 C pz 28 -0.552912 1 O dyz Vector 495 Occ=0.000000D+00 E= 7.100128D+00 MO Center= 1.9D+00, 1.2D+00, 9.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.694387 11 C s 254 1.946575 10 C py 223 -1.466931 9 C s 283 0.973838 11 C py 409 -0.957436 15 O dyz 97 -0.937649 4 C s 351 0.825014 13 O dyz 224 -0.788179 9 C px 312 -0.764823 12 N py 380 -0.756370 14 O dyz Vector 496 Occ=0.000000D+00 E= 7.100312D+00 MO Center= 1.6D+00, 5.5D-01, 7.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 1.217130 10 C py 223 -1.004140 9 C s 126 0.965260 5 C s 169 0.880835 7 C s 351 0.848863 13 O dyz 380 -0.828112 14 O dyz 225 0.609334 9 C py 430 0.596771 16 N s 224 -0.578644 9 C px 133 0.575404 5 C pz Vector 497 Occ=0.000000D+00 E= 7.111247D+00 MO Center= -2.4D-01, 2.4D+00, 4.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 1.001185 15 O dxz 465 -0.740810 17 O dxz 413 -0.688977 15 O dxz 409 -0.676341 15 O dyz 494 0.664875 18 O dxz 223 0.529901 9 C s 500 -0.511075 18 O dxz 471 0.470997 17 O dxz 415 0.458983 15 O dyz 442 -0.420172 16 N dxz Vector 498 Occ=0.000000D+00 E= 7.178709D+00 MO Center= 1.4D+00, -1.3D+00, 4.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.045806 5 C py 312 0.853618 12 N py 77 -0.783390 3 O dxy 254 -0.785778 10 C py 195 0.669486 8 C px 224 0.642212 9 C px 165 0.618911 7 C s 252 0.594402 10 C s 350 -0.586116 13 O dyy 98 -0.580838 4 C px Vector 499 Occ=0.000000D+00 E= 7.188688D+00 MO Center= 4.5D-01, -1.8D+00, 1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.837742 11 C s 97 -1.593002 4 C s 283 1.164389 11 C py 126 1.143555 5 C s 252 -1.019838 10 C s 99 -1.000636 4 C py 196 -1.004609 8 C py 77 0.991143 3 O dxy 296 -0.932122 11 C dxy 128 -0.912048 5 C py Vector 500 Occ=0.000000D+00 E= 7.204145D+00 MO Center= -1.6D+00, 2.5D+00, 7.7D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.765536 8 C s 493 1.296062 18 O dxy 128 -1.174205 5 C py 464 -1.098302 17 O dxy 281 -0.977857 11 C s 499 -0.963180 18 O dxy 470 0.847938 17 O dxy 224 0.829289 9 C px 455 -0.782981 17 O s 98 0.712876 4 C px Vector 501 Occ=0.000000D+00 E= 7.266964D+00 MO Center= -8.3D-01, 2.7D+00, 3.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.315431 16 N s 455 -2.011927 17 O s 238 1.157093 9 C dxy 195 1.147632 8 C px 223 -0.936289 9 C s 126 0.911236 5 C s 43 0.834806 2 N s 314 0.817860 12 N s 209 0.805765 8 C dxy 474 0.807016 17 O dzz Vector 502 Occ=0.000000D+00 E= 7.315704D+00 MO Center= 7.5D-01, -7.5D-01, 3.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.346116 2 N s 310 1.885474 12 N s 169 1.614934 7 C s 43 1.587341 2 N s 99 1.513578 4 C py 311 -1.514500 12 N px 41 1.493717 2 N py 281 -1.403093 11 C s 430 1.409295 16 N s 253 -1.273981 10 C px Vector 503 Occ=0.000000D+00 E= 7.351551D+00 MO Center= 1.8D-01, -1.6D+00, 1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.483548 2 N s 310 -3.324269 12 N s 223 2.941004 9 C s 97 -2.875226 4 C s 99 2.857986 4 C py 253 2.272979 10 C px 41 1.992032 2 N py 43 1.957590 2 N s 252 1.791725 10 C s 282 -1.731614 11 C px Vector 504 Occ=0.000000D+00 E= 7.356765D+00 MO Center= -1.6D-01, 2.0D+00, 3.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 3.576175 12 N s 430 -3.470484 16 N s 426 -3.434561 16 N s 194 3.062893 8 C s 253 -2.659548 10 C px 281 -2.644811 11 C s 397 -2.219453 15 O s 428 2.107738 16 N py 196 1.723720 8 C py 195 -1.699209 8 C px Vector 505 Occ=0.000000D+00 E= 7.485791D+00 MO Center= 5.3D-01, 1.9D+00, 6.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.057621 15 O s 426 -4.740436 16 N s 225 -4.655147 9 C py 252 -4.447859 10 C s 196 3.571586 8 C py 398 -2.470258 15 O px 219 -2.412317 9 C s 223 2.310717 9 C s 240 -2.293324 9 C dyy 126 2.251865 5 C s Vector 506 Occ=0.000000D+00 E= 7.513296D+00 MO Center= 5.2D-01, 1.5D+00, 5.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 4.973675 15 O s 223 3.968867 9 C s 225 -3.910518 9 C py 126 3.636810 5 C s 281 3.308257 11 C s 253 3.159715 10 C px 194 -2.955843 8 C s 252 -2.864806 10 C s 196 2.788752 8 C py 219 -2.157277 9 C s Vector 507 Occ=0.000000D+00 E= 7.521633D+00 MO Center= -8.0D-01, -2.0D+00, -2.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.333551 2 N s 68 3.060832 3 O s 10 2.270424 1 O s 281 -2.269079 11 C s 368 1.997102 14 O s 484 -1.552025 18 O s 312 1.516120 12 N py 69 1.493748 3 O px 41 1.465444 2 N py 35 -1.367884 2 N s Vector 508 Occ=0.000000D+00 E= 7.528716D+00 MO Center= 1.4D+00, -4.2D-01, 5.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 3.351472 14 O s 314 2.295070 12 N s 484 -1.848345 18 O s 430 -1.707978 16 N s 10 -1.692535 1 O s 370 1.598186 14 O py 311 -1.557222 12 N px 43 -1.478373 2 N s 253 -1.483040 10 C px 281 -1.371973 11 C s Vector 509 Occ=0.000000D+00 E= 7.548091D+00 MO Center= 1.1D+00, 4.3D-01, 6.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 3.622327 13 O s 312 -3.299150 12 N py 254 3.248138 10 C py 455 -3.052044 17 O s 10 2.768259 1 O s 368 -2.713192 14 O s 225 2.078179 9 C py 196 -1.940055 8 C py 223 -1.681800 9 C s 98 1.562754 4 C px Vector 510 Occ=0.000000D+00 E= 7.573206D+00 MO Center= 1.6D-01, -7.6D-01, 1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.228228 9 C s 281 -4.783085 11 C s 68 -3.782570 3 O s 312 3.433206 12 N py 339 -3.351076 13 O s 10 3.261884 1 O s 98 3.250868 4 C px 40 -2.982571 2 N px 254 -2.867903 10 C py 368 2.836422 14 O s Vector 511 Occ=0.000000D+00 E= 7.582723D+00 MO Center= -1.4D+00, 4.3D-01, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.322713 5 C s 223 -4.711363 9 C s 484 -4.205660 18 O s 455 4.141384 17 O s 195 3.820981 8 C px 98 3.743794 4 C px 427 -3.667699 16 N px 281 -3.593353 11 C s 10 3.550630 1 O s 68 -3.156371 3 O s Vector 512 Occ=0.000000D+00 E= 7.666113D+00 MO Center= -2.4D-02, 2.6D+00, 5.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -2.894674 16 N s 484 -2.845734 18 O s 194 2.795136 8 C s 427 -2.297023 16 N px 126 2.122581 5 C s 196 1.849988 8 C py 238 1.857698 9 C dxy 223 -1.790416 9 C s 455 1.711184 17 O s 209 1.548188 8 C dxy Vector 513 Occ=0.000000D+00 E= 7.693753D+00 MO Center= 9.9D-01, 2.3D+00, 8.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.241917 9 C px 195 2.689864 8 C px 399 2.409765 15 O py 412 -2.370141 15 O dxy 401 -2.348877 15 O s 545 -2.244589 23 H s 194 1.954544 8 C s 551 -1.807912 23 H px 406 1.783964 15 O dxy 254 -1.745634 10 C py Vector 514 Occ=0.000000D+00 E= 8.769966D+00 MO Center= 6.9D-01, -4.7D-01, 2.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.427833 11 C s 252 3.628766 10 C s 248 3.458674 10 C s 97 3.425507 4 C s 219 2.952190 9 C s 314 -2.712254 12 N s 281 2.364559 11 C s 93 2.281812 4 C s 223 2.235995 9 C s 169 2.114093 7 C s Vector 515 Occ=0.000000D+00 E= 8.809941D+00 MO Center= 1.6D-01, 2.7D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.201269 9 C s 194 4.051542 8 C s 223 3.403402 9 C s 97 -3.084489 4 C s 190 2.937486 8 C s 277 -2.769856 11 C s 93 -2.603806 4 C s 430 -2.327453 16 N s 43 2.255594 2 N s 236 -2.094777 9 C dzz Vector 516 Occ=0.000000D+00 E= 8.939625D+00 MO Center= -1.8D-01, 8.5D-03, -4.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.550268 10 C s 165 5.163652 7 C s 194 -3.725416 8 C s 97 -3.186304 4 C s 248 3.185927 10 C s 190 -3.130223 8 C s 169 2.869205 7 C s 161 2.777752 7 C s 126 -2.724040 5 C s 430 2.687238 16 N s Vector 517 Occ=0.000000D+00 E= 8.972711D+00 MO Center= -7.3D-01, -7.5D-02, -1.3D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.919386 7 C s 126 -5.724450 5 C s 169 5.648491 7 C s 161 3.974188 7 C s 252 -3.631475 10 C s 130 -2.497242 5 C s 173 -2.344075 7 C dxx 176 -2.341635 7 C dyy 179 -2.341716 7 C dxx 182 -2.352408 7 C dyy Vector 518 Occ=0.000000D+00 E= 9.011951D+00 MO Center= -1.2D+00, -7.0D-02, -1.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.710100 5 C s 122 4.246804 5 C s 169 4.172890 7 C s 161 3.404259 7 C s 140 -3.010905 5 C dxx 143 -2.958777 5 C dyy 145 -2.870140 5 C dzz 139 -2.761633 5 C dzz 134 -2.716754 5 C dxx 137 -2.706069 5 C dyy Vector 519 Occ=0.000000D+00 E= 9.038225D+00 MO Center= -4.2D-02, 2.1D-01, 7.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.441717 8 C s 223 -7.030926 9 C s 97 -4.503914 4 C s 281 3.589324 11 C s 190 2.947020 8 C s 252 2.656334 10 C s 93 -2.629445 4 C s 219 -2.630713 9 C s 126 -2.305084 5 C s 277 2.175490 11 C s Vector 520 Occ=0.000000D+00 E= 9.137632D+00 MO Center= 3.5D-01, -5.9D-01, 1.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.937464 11 C s 97 7.368454 4 C s 252 6.913916 10 C s 223 -5.417855 9 C s 126 -5.010176 5 C s 194 4.581708 8 C s 277 -3.093603 11 C s 93 2.428150 4 C s 248 2.258843 10 C s 300 1.858563 11 C dzz Vector 521 Occ=0.000000D+00 E= 1.283877D+01 MO Center= 7.1D-01, -1.2D+00, 2.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 -5.307134 12 N s 39 5.238151 2 N s 35 4.660761 2 N s 306 -4.667532 12 N s 52 -2.237831 2 N dzz 318 2.245785 12 N dxx 323 2.248260 12 N dzz 47 -2.226119 2 N dxx 50 -2.235713 2 N dyy 321 2.224905 12 N dyy Vector 522 Occ=0.000000D+00 E= 1.285186D+01 MO Center= 7.1D-01, -5.5D-01, 3.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.455411 12 N s 306 4.697415 12 N s 39 4.468084 2 N s 35 3.864385 2 N s 426 -3.238172 16 N s 422 -2.788975 16 N s 318 -2.274356 12 N dxx 323 -2.277320 12 N dzz 321 -2.256733 12 N dyy 327 -1.932516 12 N dyy Vector 523 Occ=0.000000D+00 E= 1.287973D+01 MO Center= -1.3D+00, 1.2D+00, -9.0D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.414034 16 N s 422 5.802446 16 N s 39 3.747815 2 N s 439 -2.865013 16 N dzz 35 2.849723 2 N s 434 -2.853458 16 N dxx 437 -2.861345 16 N dyy 440 -2.488500 16 N dxx 445 -2.498976 16 N dzz 443 -2.456519 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.792810D+01 MO Center= 8.7D-01, -8.1D-01, 4.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -5.041264 12 N s 43 4.890305 2 N s 364 -3.467107 14 O s 339 -3.373706 13 O s 64 3.353711 3 O s 335 -3.350260 13 O s 6 3.278369 1 O s 368 -3.275178 14 O s 10 3.248751 1 O s 343 3.258474 13 O s Vector 525 Occ=0.000000D+00 E= 1.795267D+01 MO Center= -6.3D-01, 2.2D+00, 3.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.242102 16 N s 451 4.981464 17 O s 455 4.914725 17 O s 459 -4.285074 17 O s 480 3.968310 18 O s 484 3.812715 18 O s 314 -3.672154 12 N s 488 -3.541759 18 O s 223 -2.638766 9 C s 397 -2.574262 15 O s Vector 526 Occ=0.000000D+00 E= 1.796476D+01 MO Center= 5.3D-01, -1.8D+00, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.078355 2 N s 314 5.635426 12 N s 64 4.076948 3 O s 68 4.019737 3 O s 6 3.966089 1 O s 10 3.961944 1 O s 14 -3.855667 1 O s 335 3.549672 13 O s 339 3.538254 13 O s 72 -3.469583 3 O s Vector 527 Occ=0.000000D+00 E= 1.802994D+01 MO Center= 1.3D-01, 1.9D+00, 5.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.492183 15 O s 393 5.729680 15 O s 430 5.299945 16 N s 488 -4.604463 18 O s 484 4.314041 18 O s 480 4.023697 18 O s 223 3.734001 9 C s 314 3.008715 12 N s 252 -2.682545 10 C s 405 -2.605233 15 O dxx Vector 528 Occ=0.000000D+00 E= 1.814368D+01 MO Center= 1.1D+00, -1.5D+00, 3.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.745457 1 O s 343 -5.587879 13 O s 372 5.484798 14 O s 72 -4.913575 3 O s 316 4.505421 12 N py 10 -4.353437 1 O s 339 4.326282 13 O s 368 -4.342889 14 O s 68 3.908659 3 O s 335 3.807762 13 O s Vector 529 Occ=0.000000D+00 E= 1.815492D+01 MO Center= 4.8D-01, -1.3D+00, 2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -5.876422 3 O s 14 5.661069 1 O s 343 5.417095 13 O s 372 -5.316219 14 O s 316 -4.768755 12 N py 68 4.475851 3 O s 10 -4.335179 1 O s 44 -4.181192 2 N px 339 -4.017996 13 O s 368 3.959463 14 O s Vector 530 Occ=0.000000D+00 E= 1.818416D+01 MO Center= -1.3D+00, 2.3D+00, 1.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.019830 17 O s 488 -6.716998 18 O s 455 -6.184825 17 O s 484 5.347723 18 O s 451 -4.876856 17 O s 480 4.282697 18 O s 431 -4.239591 16 N px 432 -3.653817 16 N py 397 -2.767520 15 O s 72 -2.607558 3 O s Vector 531 Occ=0.000000D+00 E= 3.554449D+01 MO Center= -1.1D+00, -7.2D-02, -2.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.666751 7 C s 169 5.766056 7 C s 161 5.275887 7 C s 157 -4.292101 7 C s 126 3.315699 5 C s 184 -2.947126 7 C dzz 182 -2.844669 7 C dyy 133 2.752445 5 C pz 179 -2.762021 7 C dxx 178 -2.653435 7 C dzz Vector 532 Occ=0.000000D+00 E= 3.569857D+01 MO Center= 3.7D-01, -3.5D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.464392 11 C s 194 4.149277 8 C s 97 4.040768 4 C s 252 3.835599 10 C s 126 3.756861 5 C s 169 3.299085 7 C s 219 3.029184 9 C s 273 -2.680712 11 C s 281 2.617707 11 C s 314 -2.185072 12 N s Vector 533 Occ=0.000000D+00 E= 3.615505D+01 MO Center= 4.0D-01, -2.3D-02, 2.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.176476 9 C s 277 -3.966683 11 C s 223 3.291293 9 C s 281 -3.280542 11 C s 215 -2.879191 9 C s 194 2.842557 8 C s 273 2.735267 11 C s 97 -2.390862 4 C s 190 2.215165 8 C s 237 -2.098161 9 C dxx Vector 534 Occ=0.000000D+00 E= 3.625191D+01 MO Center= -7.5D-03, 3.0D-01, -8.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.989767 10 C s 194 -6.067907 8 C s 126 4.170466 5 C s 165 -3.893500 7 C s 281 -3.450027 11 C s 190 -3.191820 8 C s 248 3.128334 10 C s 314 -3.104468 12 N s 186 2.816226 8 C s 244 -2.769811 10 C s Vector 535 Occ=0.000000D+00 E= 3.634830D+01 MO Center= -1.4D-01, -4.1D-01, -5.1D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.141401 4 C s 223 5.288716 9 C s 194 -4.851784 8 C s 252 -3.909336 10 C s 93 3.729446 4 C s 281 -3.321291 11 C s 89 -3.260385 4 C s 43 -3.065388 2 N s 114 -2.840119 4 C dyy 116 -2.347230 4 C dzz Vector 536 Occ=0.000000D+00 E= 3.669029D+01 MO Center= -1.7D-01, -9.8D-02, -2.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.272450 5 C s 252 -5.127303 10 C s 122 4.356382 5 C s 223 4.122807 9 C s 281 3.869412 11 C s 248 -3.819246 10 C s 165 -3.460203 7 C s 118 -3.372642 5 C s 97 -3.344995 4 C s 194 -3.218664 8 C s Vector 537 Occ=0.000000D+00 E= 3.684800D+01 MO Center= -2.6D-01, -6.6D-02, -1.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.426593 5 C s 97 4.062131 4 C s 194 3.837803 8 C s 165 -3.419351 7 C s 223 -3.171408 9 C s 93 3.135100 4 C s 281 -3.028312 11 C s 190 2.998438 8 C s 219 -2.822948 9 C s 43 -2.590234 2 N s Vector 538 Occ=0.000000D+00 E= 5.106905D+01 MO Center= -5.2D-03, -1.4D+00, 2.5D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.648300 2 N s 310 -4.648479 12 N s 35 4.184366 2 N s 31 -3.496912 2 N s 306 -2.979217 12 N s 302 2.468472 12 N s 426 -2.432808 16 N s 58 -2.191853 2 N dzz 56 -2.160248 2 N dyy 53 -2.137919 2 N dxx Vector 539 Occ=0.000000D+00 E= 5.113205D+01 MO Center= 7.2D-01, 7.1D-01, 4.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.334688 12 N s 426 -5.832644 16 N s 306 3.852080 12 N s 422 -3.399564 16 N s 302 -3.235828 12 N s 418 2.929997 16 N s 39 2.101469 2 N s 329 -2.054922 12 N dzz 324 -2.029990 12 N dxx 327 -1.974457 12 N dyy Vector 540 Occ=0.000000D+00 E= 5.140026D+01 MO Center= -6.0D-01, 1.5D-01, 8.3D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.830409 16 N s 39 5.749517 2 N s 310 3.752908 12 N s 422 3.604684 16 N s 418 -3.144130 16 N s 35 3.007905 2 N s 31 -2.619569 2 N s 306 2.349824 12 N s 440 -2.091268 16 N dxx 445 -2.096599 16 N dzz Vector 541 Occ=0.000000D+00 E= 6.771921D+01 MO Center= 1.2D+00, -1.4D+00, 4.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.885852 12 N s 43 -6.132930 2 N s 368 4.022554 14 O s 343 -3.935333 13 O s 339 3.670401 13 O s 10 -3.583504 1 O s 372 -3.391223 14 O s 68 -3.335631 3 O s 72 3.328411 3 O s 14 3.181076 1 O s Vector 542 Occ=0.000000D+00 E= 6.784336D+01 MO Center= -6.1D-02, 8.6D-01, 2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -6.235731 16 N s 314 5.716262 12 N s 43 4.119968 2 N s 455 -3.900324 17 O s 459 3.760242 17 O s 484 -3.112353 18 O s 343 -3.083214 13 O s 339 3.001206 13 O s 488 2.976752 18 O s 68 2.767687 3 O s Vector 543 Occ=0.000000D+00 E= 6.789832D+01 MO Center= -4.6D-01, 5.0D-02, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.827257 16 N s 43 6.654324 2 N s 314 4.140133 12 N s 459 -3.759897 17 O s 455 3.715425 17 O s 14 -3.654368 1 O s 10 3.533749 1 O s 484 2.984211 18 O s 68 2.897336 3 O s 488 -2.894754 18 O s Vector 544 Occ=0.000000D+00 E= 6.824035D+01 MO Center= -2.9D-01, 2.1D+00, 3.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -6.636206 18 O s 397 6.410602 15 O s 484 5.339352 18 O s 430 4.631700 16 N s 223 4.397668 9 C s 393 3.716676 15 O s 389 -3.281876 15 O s 431 -3.200056 16 N px 480 3.158879 18 O s 252 -2.984395 10 C s Vector 545 Occ=0.000000D+00 E= 6.848489D+01 MO Center= 1.9D+00, -8.6D-01, 6.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 7.473496 13 O s 372 -7.365545 14 O s 316 -6.264317 12 N py 368 5.262310 14 O s 339 -5.232752 13 O s 14 -5.025349 1 O s 72 3.922688 3 O s 10 3.489068 1 O s 335 -3.045437 13 O s 364 3.011225 14 O s Vector 546 Occ=0.000000D+00 E= 6.855574D+01 MO Center= -2.4D-01, -2.2D+00, -7.1D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -7.996116 3 O s 14 7.843357 1 O s 44 -5.717051 2 N px 68 5.650578 3 O s 10 -5.436999 1 O s 343 4.934342 13 O s 372 -4.838506 14 O s 316 -4.485222 12 N py 339 -3.355296 13 O s 368 3.273520 14 O s Vector 547 Occ=0.000000D+00 E= 6.879350D+01 MO Center= -8.3D-01, 2.5D+00, 3.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.120346 17 O s 488 -6.656277 18 O s 455 -6.591434 17 O s 484 4.778899 18 O s 397 -4.667834 15 O s 431 -4.495760 16 N px 432 -4.219781 16 N py 451 -3.374397 17 O s 447 3.018177 17 O s 433 -2.819459 16 N pz center of mass -------------- x = 0.04559621 y = 0.00874368 z = 0.05236422 moments of inertia (a.u.) ------------------ 4060.771578363319 6.065234049431 -1057.276789774670 6.065234049431 3651.623372394540 -339.067570538479 -1057.276789774670 -339.067570538479 6386.228568869826 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 -0.299245 -0.905639 -0.905639 1.512034 1 0 1 0 0.298066 -0.601866 -0.601866 1.501797 1 0 0 1 -0.604161 -0.166192 -0.166192 -0.271776 2 2 0 0 -106.848681 -812.359529 -812.359529 1517.870377 2 1 1 0 0.712111 2.886986 2.886986 -5.061862 2 1 0 1 -10.127386 -279.914534 -279.914534 549.701681 2 0 2 0 -107.484403 -916.683797 -916.683797 1725.883191 2 0 1 1 -2.422720 -87.429251 -87.429251 172.435781 2 0 0 2 -75.612928 -223.572788 -223.572788 371.532648 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.001387 -6.939850 -0.164658 0.000024 -0.000079 -0.000059 2 N -2.149386 -4.992066 -0.787419 0.000001 0.000085 -0.000023 3 O -4.325581 -5.036120 -1.673752 0.000004 -0.000003 0.000107 4 C -0.977403 -2.582141 -0.492527 -0.000165 -0.000163 0.000125 5 C -2.382973 -0.286026 -1.402554 -0.000003 0.000067 -0.000354 6 H -4.358602 -0.436929 -0.852159 0.000101 -0.000047 -0.000064 7 C -2.307387 -0.069513 -4.319889 -0.000161 -0.000010 0.000221 8 C -1.287125 2.039841 -0.151512 0.000262 -0.000035 0.000100 9 C 1.196319 2.151451 0.835059 -0.000163 -0.000096 0.000024 10 C 2.610134 -0.140203 0.955404 -0.000053 -0.000004 -0.000077 11 C 1.388690 -2.463936 0.482927 -0.000069 0.000138 0.000027 12 N 5.181486 -0.227188 1.763956 0.000055 -0.000072 0.000107 13 O 6.409303 1.753105 1.921501 0.000032 0.000053 -0.000009 14 O 6.117486 -2.334096 2.240076 -0.000012 -0.000024 -0.000007 15 O 2.118623 4.278787 1.734287 -0.000096 0.000266 -0.000050 16 N -2.813349 4.153372 -0.094070 -0.000056 0.000208 0.000067 17 O -1.978903 6.247787 0.832010 -0.000006 -0.000071 -0.000042 18 O -4.999938 4.055763 -0.945267 -0.000024 -0.000019 -0.000017 19 H -3.181570 -1.724106 -5.174542 0.000048 -0.000010 -0.000014 20 H -0.358959 0.068323 -4.978672 0.000019 -0.000012 -0.000036 21 H -3.336155 1.604801 -4.928952 0.000043 0.000004 0.000011 22 H 2.381718 -4.180440 0.942783 0.000091 -0.000051 -0.000067 23 H 0.675997 5.531481 1.547477 0.000129 -0.000125 0.000031 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.10 | 187.88 | ---------------------------------------- | WALL | 0.10 | 188.26 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 16 -961.31336192 -3.4D-06 0.00018 0.00004 0.00243 0.01060 23051.5 ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.24098 0.00006 2 Stretch 2 3 1.24366 -0.00004 3 Stretch 2 4 1.42665 -0.00002 4 Stretch 4 5 1.50382 0.00004 5 Stretch 4 11 1.35576 0.00002 6 Stretch 5 6 1.08820 -0.00011 7 Stretch 5 7 1.54855 -0.00018 8 Stretch 5 8 1.51308 0.00013 9 Stretch 7 19 1.08865 -0.00001 10 Stretch 7 20 1.09085 0.00003 11 Stretch 7 21 1.08870 -0.00002 12 Stretch 8 9 1.41532 -0.00010 13 Stretch 8 16 1.37989 0.00015 14 Stretch 9 10 1.42633 0.00006 15 Stretch 9 15 1.31603 0.00013 16 Stretch 10 11 1.41151 0.00001 17 Stretch 10 12 1.42713 0.00010 18 Stretch 11 22 1.07723 0.00007 19 Stretch 12 13 1.23582 0.00006 20 Stretch 12 14 1.24574 0.00002 21 Stretch 15 23 1.01587 -0.00018 22 Stretch 16 17 1.28977 -0.00008 23 Stretch 16 18 1.24275 0.00003 24 Bend 1 2 3 122.53859 -0.00002 25 Bend 1 2 4 120.03921 0.00003 26 Bend 2 4 5 118.17778 0.00004 27 Bend 2 4 11 118.97073 0.00003 28 Bend 3 2 4 117.42209 -0.00001 29 Bend 4 5 6 109.27938 -0.00001 30 Bend 4 5 7 111.48436 0.00002 31 Bend 4 5 8 109.12116 -0.00001 32 Bend 4 11 10 122.04176 0.00003 33 Bend 4 11 22 119.84237 -0.00000 34 Bend 5 4 11 122.78075 -0.00006 35 Bend 5 7 19 110.10087 0.00001 36 Bend 5 7 20 110.36251 0.00001 37 Bend 5 7 21 110.02502 -0.00000 38 Bend 5 8 9 123.44994 0.00002 39 Bend 5 8 16 116.39960 -0.00001 40 Bend 6 5 7 107.28170 -0.00002 41 Bend 6 5 8 108.10668 0.00001 42 Bend 7 5 8 111.47553 0.00001 43 Bend 8 9 10 117.90730 -0.00000 44 Bend 8 9 15 120.89281 -0.00003 45 Bend 8 16 17 120.29675 -0.00001 46 Bend 8 16 18 120.21734 -0.00001 47 Bend 9 8 16 120.10074 -0.00001 48 Bend 9 10 11 119.51029 0.00001 49 Bend 9 10 12 122.74681 0.00003 50 Bend 9 15 23 104.14097 -0.00000 51 Bend 10 9 15 121.10508 0.00003 52 Bend 10 11 22 118.11137 -0.00003 53 Bend 10 12 13 119.61397 0.00000 54 Bend 10 12 14 117.94334 -0.00002 55 Bend 11 10 12 117.49120 -0.00004 56 Bend 13 12 14 122.42755 0.00001 57 Bend 17 16 18 119.48514 0.00002 58 Bend 19 7 20 108.82344 -0.00002 59 Bend 19 7 21 108.60645 0.00001 60 Bend 20 7 21 108.88179 -0.00001 61 Torsion 1 2 4 5 176.73991 -0.00004 62 Torsion 1 2 4 11 -0.28763 -0.00003 63 Torsion 2 4 5 6 42.86386 -0.00000 64 Torsion 2 4 5 7 -75.55384 0.00001 65 Torsion 2 4 5 8 160.88183 0.00000 66 Torsion 2 4 11 10 -176.49595 0.00002 67 Torsion 2 4 11 22 2.71807 0.00002 68 Torsion 3 2 4 5 -3.37733 -0.00006 69 Torsion 3 2 4 11 179.59513 -0.00005 70 Torsion 4 5 7 19 60.33423 -0.00001 71 Torsion 4 5 7 20 -59.81879 -0.00000 72 Torsion 4 5 7 21 -179.99567 0.00000 73 Torsion 4 5 8 9 23.26674 0.00001 74 Torsion 4 5 8 16 -159.30116 0.00001 75 Torsion 4 11 10 9 11.24588 -0.00001 76 Torsion 4 11 10 12 -174.35801 -0.00002 77 Torsion 5 4 11 10 6.62068 0.00003 78 Torsion 5 4 11 22 -174.16530 0.00003 79 Torsion 5 8 9 10 -8.61253 0.00001 80 Torsion 5 8 9 15 174.88964 -0.00001 81 Torsion 5 8 16 17 -176.76364 0.00001 82 Torsion 5 8 16 18 2.91380 -0.00000 83 Torsion 6 5 4 11 -140.22934 -0.00001 84 Torsion 6 5 7 19 -59.27344 0.00000 85 Torsion 6 5 7 20 -179.42646 0.00001 86 Torsion 6 5 7 21 60.39666 0.00002 87 Torsion 6 5 8 9 142.01902 0.00000 88 Torsion 6 5 8 16 -40.54889 -0.00000 89 Torsion 7 5 4 11 101.35296 0.00000 90 Torsion 7 5 8 9 -100.30282 -0.00001 91 Torsion 7 5 8 16 77.12928 -0.00001 92 Torsion 8 5 4 11 -22.21137 -0.00001 93 Torsion 8 5 7 19 -177.44813 -0.00001 94 Torsion 8 5 7 20 62.39885 -0.00000 95 Torsion 8 5 7 21 -57.77804 0.00001 96 Torsion 8 9 10 11 -9.97323 -0.00000 97 Torsion 8 9 10 12 175.93831 0.00001 98 Torsion 8 9 15 23 1.38922 0.00002 99 Torsion 9 8 16 17 0.75987 0.00001 100 Torsion 9 8 16 18 -179.56269 -0.00000 101 Torsion 9 10 11 22 -167.98118 -0.00002 102 Torsion 9 10 12 13 -14.00575 -0.00001 103 Torsion 9 10 12 14 167.37492 -0.00000 104 Torsion 10 9 8 16 174.04617 0.00001 105 Torsion 10 9 15 23 -174.99604 0.00000 106 Torsion 11 10 9 15 166.51678 0.00001 107 Torsion 11 10 12 13 171.79335 -0.00000 108 Torsion 11 10 12 14 -6.82598 0.00001 109 Torsion 12 10 9 15 -7.57168 0.00002 110 Torsion 12 10 11 22 6.41492 -0.00002 111 Torsion 15 9 8 16 -2.45165 -0.00001 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94035E-07 Largest S eigenvalue : 5.56927E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.94D-07 9.97D-07 1.18D-06 1.68D-06 3.89D-06 5.57D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 23062.3 Time prior to 1st pass: 23062.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.3133265571 -2.23D+03 4.39D-05 2.88D-04 23151.6 d= 0,ls=0.0,diis 2 -961.3133629225 -3.64D-05 5.95D-06 3.50D-06 23244.0 d= 0,ls=0.0,diis 3 -961.3133633749 -4.52D-07 2.73D-06 1.25D-06 23334.3 Total DFT energy = -961.313363374914 One electron energy = -3851.767351472034 Coulomb energy = 1742.894846940666 Exchange-Corr. energy = -121.239536746212 Nuclear repulsion energy = 1268.798677902666 Numeric. integr. density = 126.000001848732 Total iterative time = 271.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.906055D+01 MO Center= 1.1D+00, 2.3D+00, 9.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552722 15 O s 389 0.463102 15 O s 397 0.048047 15 O s 223 0.029961 9 C s Vector 2 Occ=2.000000D+00 E=-1.904083D+01 MO Center= -2.3D+00, -2.7D+00, -8.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552702 3 O s 60 0.463230 3 O s 72 -0.059063 3 O s 68 0.045793 3 O s 43 0.039372 2 N s 44 -0.030251 2 N px Vector 3 Occ=2.000000D+00 E=-1.903977D+01 MO Center= -1.0D+00, 3.3D+00, 4.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552718 17 O s 447 0.463194 17 O s 459 -0.060568 17 O s 455 0.047744 17 O s 430 0.045305 16 N s Vector 4 Occ=2.000000D+00 E=-1.903719D+01 MO Center= -5.3D-01, -3.7D+00, -8.2D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552702 1 O s 2 0.463233 1 O s 14 -0.060819 1 O s 10 0.045978 1 O s 43 0.045640 2 N s Vector 5 Occ=2.000000D+00 E=-1.903664D+01 MO Center= -2.6D+00, 2.1D+00, -5.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552707 18 O s 476 0.463214 18 O s 488 -0.060137 18 O s 484 0.046837 18 O s 430 0.043683 16 N s 431 -0.028885 16 N px Vector 6 Occ=2.000000D+00 E=-1.903392D+01 MO Center= 3.4D+00, 9.3D-01, 1.0D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552695 13 O s 331 0.463241 13 O s 343 -0.059908 13 O s 339 0.045124 13 O s 314 0.042352 12 N s 316 0.033012 12 N py Vector 7 Occ=2.000000D+00 E=-1.903164D+01 MO Center= 3.2D+00, -1.2D+00, 1.2D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552698 14 O s 360 0.463240 14 O s 372 -0.057134 14 O s 368 0.045224 14 O s 314 0.041883 12 N s 316 -0.030262 12 N py Vector 8 Occ=2.000000D+00 E=-1.443409D+01 MO Center= -1.1D+00, -2.6D+00, -4.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559278 2 N s 31 0.457657 2 N s 39 0.054303 2 N s Vector 9 Occ=2.000000D+00 E=-1.443279D+01 MO Center= 2.7D+00, -1.2D-01, 9.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559283 12 N s 302 0.457663 12 N s 310 0.052095 12 N s Vector 10 Occ=2.000000D+00 E=-1.442946D+01 MO Center= -1.5D+00, 2.2D+00, -5.0D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559285 16 N s 418 0.457626 16 N s 426 0.054963 16 N s Vector 11 Occ=2.000000D+00 E=-1.018308D+01 MO Center= 6.3D-01, 1.1D+00, 4.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565316 9 C s 215 0.452709 9 C s 219 0.038549 9 C s 223 0.033197 9 C s Vector 12 Occ=2.000000D+00 E=-1.012286D+01 MO Center= 1.4D+00, -7.4D-02, 5.1D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.565156 10 C s 244 0.452380 10 C s 252 0.059796 10 C s 248 0.033612 10 C s 314 -0.030949 12 N s Vector 13 Occ=2.000000D+00 E=-1.012217D+01 MO Center= -6.8D-01, 1.1D+00, -8.0D-02, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565204 8 C s 186 0.452415 8 C s 194 0.059344 8 C s 190 0.031347 8 C s Vector 14 Occ=2.000000D+00 E=-1.011964D+01 MO Center= -5.2D-01, -1.4D+00, -2.6D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565054 4 C s 89 0.452306 4 C s 97 0.063617 4 C s 43 -0.032289 2 N s 93 0.031481 4 C s Vector 15 Occ=2.000000D+00 E=-1.010468D+01 MO Center= 7.3D-01, -1.3D+00, 2.6D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564915 11 C s 273 0.452419 11 C s 277 0.041090 11 C s 281 0.031788 11 C s Vector 16 Occ=2.000000D+00 E=-1.010362D+01 MO Center= -1.3D+00, -1.5D-01, -7.4D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565304 5 C s 118 0.452491 5 C s 126 0.038798 5 C s 122 0.036836 5 C s 165 -0.025573 7 C s Vector 17 Occ=2.000000D+00 E=-1.006743D+01 MO Center= -1.2D+00, -3.6D-02, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565199 7 C s 157 0.452923 7 C s 165 0.064604 7 C s 161 0.031091 7 C s 169 0.028237 7 C s Vector 18 Occ=2.000000D+00 E=-1.103587D+00 MO Center= -1.3D+00, -2.9D+00, -4.5D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.393026 2 N s 64 0.265099 3 O s 6 0.261324 1 O s 10 0.157809 1 O s 39 0.156759 2 N s 68 0.155961 3 O s 31 -0.139797 2 N s 43 0.106289 2 N s 30 -0.092526 2 N s 60 -0.091053 3 O s Vector 19 Occ=2.000000D+00 E=-1.100522D+00 MO Center= 3.0D+00, -1.0D-01, 1.0D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.391891 12 N s 335 0.268100 13 O s 364 0.255177 14 O s 310 0.163664 12 N s 339 0.155981 13 O s 368 0.151644 14 O s 302 -0.139778 12 N s 314 0.099583 12 N s 301 -0.092525 12 N s 331 -0.091993 13 O s Vector 20 Occ=2.000000D+00 E=-1.094378D+00 MO Center= -1.6D+00, 2.4D+00, -5.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.387578 16 N s 480 0.274719 18 O s 451 0.243805 17 O s 484 0.170630 18 O s 426 0.165853 16 N s 455 0.141405 17 O s 418 -0.137810 16 N s 430 0.115978 16 N s 476 -0.094852 18 O s 417 -0.091078 16 N s Vector 21 Occ=2.000000D+00 E=-9.854734D-01 MO Center= 7.6D-01, 2.1D+00, 7.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.476861 15 O s 397 0.333296 15 O s 389 -0.162503 15 O s 219 0.159496 9 C s 223 0.150350 9 C s 388 -0.105245 15 O s 480 -0.102355 18 O s 252 -0.096026 10 C s 225 -0.094945 9 C py 484 -0.077461 18 O s Vector 22 Occ=2.000000D+00 E=-9.283094D-01 MO Center= -1.3D+00, -3.0D+00, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.357247 1 O s 64 -0.355395 3 O s 10 0.269755 1 O s 68 -0.268111 3 O s 36 0.165877 2 N px 2 -0.122479 1 O s 60 0.121683 3 O s 32 0.115712 2 N px 37 -0.096200 2 N py 1 -0.079315 1 O s Vector 23 Occ=2.000000D+00 E=-9.235177D-01 MO Center= 3.0D+00, -1.1D-01, 1.0D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 364 -0.355285 14 O s 335 0.350119 13 O s 368 -0.263044 14 O s 339 0.256371 13 O s 308 0.204147 12 N py 304 0.142825 12 N py 360 0.121556 14 O s 331 -0.119545 13 O s 359 0.078718 14 O s 330 -0.077438 13 O s Vector 24 Occ=2.000000D+00 E=-9.149800D-01 MO Center= -1.4D+00, 2.5D+00, 8.2D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.376065 17 O s 480 -0.319914 18 O s 455 0.283561 17 O s 484 -0.247383 18 O s 423 0.138635 16 N px 447 -0.128181 17 O s 393 -0.118904 15 O s 476 0.109625 18 O s 424 0.101414 16 N py 419 0.096051 16 N px Vector 25 Occ=2.000000D+00 E=-7.903878D-01 MO Center= -5.9D-02, -1.9D-01, -3.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.221639 4 C s 248 0.196488 10 C s 277 0.197423 11 C s 190 0.195349 8 C s 122 0.175300 5 C s 219 0.133878 9 C s 393 -0.102568 15 O s 89 -0.081582 4 C s 252 0.078618 10 C s 397 -0.078448 15 O s Vector 26 Occ=2.000000D+00 E=-7.338515D-01 MO Center= -1.5D-01, 7.0D-01, 9.1D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.261325 8 C s 248 -0.199132 10 C s 430 -0.170261 16 N s 277 -0.163386 11 C s 422 0.141894 16 N s 480 -0.137464 18 O s 451 -0.134872 17 O s 424 -0.124836 16 N py 484 -0.117695 18 O s 194 0.113284 8 C s Vector 27 Occ=2.000000D+00 E=-7.211240D-01 MO Center= 1.5D-01, -7.1D-01, 2.9D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.253286 4 C s 248 -0.211551 10 C s 43 -0.155910 2 N s 219 -0.148220 9 C s 314 0.126516 12 N s 37 0.123785 2 N py 252 -0.122742 10 C s 35 0.119185 2 N s 64 -0.118671 3 O s 6 -0.109224 1 O s Vector 28 Occ=2.000000D+00 E=-6.525035D-01 MO Center= -1.0D+00, -1.2D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.292862 7 C s 122 0.240927 5 C s 422 -0.135964 16 N s 169 0.124984 7 C s 43 0.120403 2 N s 430 0.116536 16 N s 35 -0.114086 2 N s 451 0.109723 17 O s 157 -0.106790 7 C s 6 0.099239 1 O s Vector 29 Occ=2.000000D+00 E=-6.195863D-01 MO Center= 8.0D-01, -1.3D-01, 3.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.221897 12 N s 219 -0.174089 9 C s 307 -0.149205 12 N px 335 -0.145533 13 O s 364 -0.145734 14 O s 249 0.144072 10 C px 277 -0.142349 11 C s 368 -0.134254 14 O s 35 0.133062 2 N s 339 -0.128866 13 O s Vector 30 Occ=2.000000D+00 E=-5.963749D-01 MO Center= 2.0D-01, -2.5D-01, 1.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 -0.284495 11 C s 219 0.279522 9 C s 35 0.168476 2 N s 250 0.124679 10 C py 64 -0.123967 3 O s 393 -0.115265 15 O s 68 -0.112904 3 O s 273 0.103108 11 C s 223 0.096431 9 C s 94 -0.095079 4 C px Vector 31 Occ=2.000000D+00 E=-5.517681D-01 MO Center= -7.5D-01, 1.3D-01, -1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.306208 7 C s 122 -0.207351 5 C s 422 0.115321 16 N s 157 -0.107536 7 C s 165 0.100068 7 C s 306 -0.098528 12 N s 219 0.097941 9 C s 126 -0.093885 5 C s 125 -0.093170 5 C pz 455 -0.093312 17 O s Vector 32 Occ=2.000000D+00 E=-5.105681D-01 MO Center= -3.4D-01, 1.4D+00, 1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.201609 16 N s 480 -0.171173 18 O s 484 -0.168030 18 O s 395 -0.150127 15 O py 190 -0.146310 8 C s 220 0.145564 9 C px 194 -0.127646 8 C s 455 -0.125659 17 O s 426 0.124344 16 N s 122 0.115357 5 C s Vector 33 Occ=2.000000D+00 E=-4.784899D-01 MO Center= 6.8D-01, -5.8D-01, 2.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.219466 12 N s 35 -0.182906 2 N s 339 -0.182687 13 O s 248 -0.178392 10 C s 335 -0.171994 13 O s 68 0.170982 3 O s 64 0.158748 3 O s 368 -0.155811 14 O s 364 -0.147737 14 O s 93 0.142281 4 C s Vector 34 Occ=2.000000D+00 E=-4.522243D-01 MO Center= -3.2D-01, -2.6D-01, 6.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.158276 3 O s 455 0.137614 17 O s 64 0.136796 3 O s 451 0.136973 17 O s 169 -0.129356 7 C s 10 0.128213 1 O s 484 0.125139 18 O s 35 -0.123911 2 N s 368 0.123297 14 O s 422 -0.118785 16 N s Vector 35 Occ=2.000000D+00 E=-4.409492D-01 MO Center= -6.2D-02, -2.5D-01, 1.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 395 0.182618 15 O py 10 0.179708 1 O s 6 0.166422 1 O s 399 0.128423 15 O py 391 0.125714 15 O py 37 0.124958 2 N py 277 -0.124294 11 C s 451 -0.123264 17 O s 455 -0.112078 17 O s 248 0.108291 10 C s Vector 36 Occ=2.000000D+00 E=-4.332304D-01 MO Center= 6.4D-01, 7.4D-01, 3.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 0.142278 13 O s 424 0.134528 16 N py 221 0.133076 9 C py 335 0.128288 13 O s 430 0.126360 16 N s 455 -0.123056 17 O s 250 -0.119180 10 C py 220 -0.110528 9 C px 278 0.106285 11 C px 451 -0.105137 17 O s Vector 37 Occ=2.000000D+00 E=-4.217599D-01 MO Center= -2.4D-01, -8.2D-02, 3.1D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.240134 7 C s 425 -0.177940 16 N pz 130 -0.151471 5 C s 38 -0.146000 2 N pz 126 0.143801 5 C s 309 -0.135024 12 N pz 43 0.127662 2 N s 133 0.123934 5 C pz 430 0.118469 16 N s 421 -0.116750 16 N pz Vector 38 Occ=2.000000D+00 E=-4.172545D-01 MO Center= -1.2D+00, -9.9D-01, -3.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.251005 2 N pz 34 0.164791 2 N pz 42 0.159529 2 N pz 425 -0.152015 16 N pz 9 0.128744 1 O pz 67 0.107080 3 O pz 421 -0.099808 16 N pz 429 -0.098414 16 N pz 13 0.096241 1 O pz 65 -0.092277 3 O px Vector 39 Occ=2.000000D+00 E=-4.123110D-01 MO Center= 2.0D+00, -3.3D-01, 7.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.199767 12 N px 309 -0.183439 12 N pz 303 0.132321 12 N px 313 -0.131796 12 N pz 367 -0.125105 14 O pz 368 -0.124179 14 O s 305 -0.120034 12 N pz 364 -0.106807 14 O s 338 -0.103409 13 O pz 366 0.097034 14 O py Vector 40 Occ=2.000000D+00 E=-4.107180D-01 MO Center= 7.3D-01, -4.4D-02, 3.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 0.202948 12 N pz 425 -0.165149 16 N pz 305 0.133216 12 N pz 368 -0.133654 14 O s 313 0.122715 12 N pz 364 -0.113263 14 O s 429 -0.109578 16 N pz 421 -0.108446 16 N pz 169 0.106216 7 C s 338 0.106304 13 O pz Vector 41 Occ=2.000000D+00 E=-4.055969D-01 MO Center= -1.3D+00, -2.0D-01, -3.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 0.183025 18 O s 423 0.177069 16 N px 36 -0.162061 2 N px 480 0.153922 18 O s 68 -0.150573 3 O s 64 -0.123428 3 O s 481 -0.118453 18 O px 419 0.117075 16 N px 93 0.114619 4 C s 32 -0.106591 2 N px Vector 42 Occ=2.000000D+00 E=-3.935659D-01 MO Center= -1.4D+00, -3.3D-01, -3.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.174237 1 O s 484 -0.172368 18 O s 68 -0.160622 3 O s 36 -0.154607 2 N px 423 -0.155268 16 N px 169 0.146371 7 C s 8 -0.140684 1 O py 481 0.134847 18 O px 455 0.133771 17 O s 65 0.131607 3 O px Vector 43 Occ=2.000000D+00 E=-3.903361D-01 MO Center= 2.2D+00, -1.1D-01, 7.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -0.243768 13 O s 308 0.224088 12 N py 335 -0.190471 13 O s 368 0.184300 14 O s 337 -0.162580 13 O py 316 -0.158054 12 N py 304 0.145887 12 N py 364 0.137592 14 O s 336 -0.133888 13 O px 366 -0.127353 14 O py Vector 44 Occ=2.000000D+00 E=-3.717542D-01 MO Center= -5.6D-01, 6.7D-01, -1.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.143154 15 O px 481 -0.135649 18 O px 397 0.134501 15 O s 124 0.127918 5 C py 484 0.126239 18 O s 393 0.120694 15 O s 430 0.113793 16 N s 398 0.109790 15 O px 190 0.105698 8 C s 10 0.102853 1 O s Vector 45 Occ=2.000000D+00 E=-3.449173D-01 MO Center= -3.1D-01, -2.8D-01, -6.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 0.144911 7 C px 123 0.138180 5 C px 278 0.124332 11 C px 250 -0.118307 10 C py 158 0.104104 7 C px 147 -0.103273 6 H s 515 0.100631 20 H s 119 0.097187 5 C px 279 0.094355 11 C py 94 -0.091161 4 C px Vector 46 Occ=2.000000D+00 E=-3.284744D-01 MO Center= 1.4D-01, 3.2D-01, -1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.132681 11 C py 396 0.126998 15 O pz 222 0.125838 9 C pz 250 -0.123330 10 C py 125 0.118102 5 C pz 400 0.112488 15 O pz 169 -0.111106 7 C s 164 -0.110537 7 C pz 395 -0.099946 15 O py 275 0.094848 11 C py Vector 47 Occ=2.000000D+00 E=-3.199710D-01 MO Center= 1.4D-01, 4.6D-01, -2.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.203311 15 O pz 400 0.169517 15 O pz 392 0.139405 15 O pz 163 -0.134078 7 C py 279 -0.123370 11 C py 221 -0.103874 9 C py 525 -0.102104 21 H s 535 0.097982 22 H s 159 -0.096545 7 C py 222 0.091334 9 C pz Vector 48 Occ=2.000000D+00 E=-3.123266D-01 MO Center= 1.7D-02, 1.0D+00, -3.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.215328 15 O px 398 0.172542 15 O px 390 0.148895 15 O px 505 0.134834 19 H s 222 -0.132051 9 C pz 397 0.128771 15 O s 164 -0.122309 7 C pz 396 -0.114114 15 O pz 400 -0.103207 15 O pz 125 0.101341 5 C pz Vector 49 Occ=2.000000D+00 E=-2.894047D-01 MO Center= -4.7D-01, 2.5D-01, -8.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.202855 7 C s 125 0.189912 5 C pz 164 -0.161942 7 C pz 515 0.150982 20 H s 430 -0.142682 16 N s 396 -0.131663 15 O pz 121 0.126645 5 C pz 162 0.126873 7 C px 130 0.117853 5 C s 168 -0.117333 7 C pz Vector 50 Occ=2.000000D+00 E=-2.710477D-01 MO Center= -8.4D-01, 5.8D-02, -1.2D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.191557 7 C py 525 0.164358 21 H s 124 -0.156613 5 C py 167 0.140801 7 C py 159 0.138394 7 C py 505 -0.132978 19 H s 128 -0.126762 5 C py 394 0.120067 15 O px 524 0.118735 21 H s 120 -0.105224 5 C py Vector 51 Occ=2.000000D+00 E=-2.566096D-01 MO Center= -8.0D-01, 1.8D-01, -9.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.193755 5 C px 162 -0.162438 7 C px 127 0.148034 5 C px 147 -0.148224 6 H s 515 -0.145208 20 H s 119 0.133042 5 C px 158 -0.116977 7 C px 166 -0.116625 7 C px 146 -0.113344 6 H s 514 -0.103935 20 H s Vector 52 Occ=2.000000D+00 E=-2.264974D-01 MO Center= 5.2D-01, -4.3D-01, 1.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.209173 11 C pz 251 0.170285 10 C pz 284 0.151579 11 C pz 169 -0.143687 7 C s 255 0.140678 10 C pz 276 0.137446 11 C pz 96 0.128078 4 C pz 396 -0.127910 15 O pz 400 -0.119176 15 O pz 247 0.111262 10 C pz Vector 53 Occ=2.000000D+00 E=-2.115851D-01 MO Center= -1.7D-01, 8.9D-01, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.221320 16 N s 452 -0.181370 17 O px 456 -0.170546 17 O px 169 0.163551 7 C s 336 0.151888 13 O px 453 0.151832 17 O py 482 0.150954 18 O py 486 0.141059 18 O py 457 0.137839 17 O py 340 0.136649 13 O px Vector 54 Occ=2.000000D+00 E=-2.020455D-01 MO Center= -1.4D+00, -1.2D+00, -3.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.252542 2 N s 66 -0.233542 3 O py 70 -0.220469 3 O py 8 -0.177211 1 O py 62 -0.164245 3 O py 430 -0.156919 16 N s 12 -0.153898 1 O py 482 -0.150187 18 O py 103 0.139578 4 C py 486 -0.139960 18 O py Vector 55 Occ=2.000000D+00 E=-2.008656D-01 MO Center= -1.6D+00, 1.8D+00, -6.3D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.271936 17 O pz 458 0.257490 17 O pz 483 -0.241306 18 O pz 487 -0.220696 18 O pz 450 0.187504 17 O pz 479 -0.166217 18 O pz 133 -0.106077 5 C pz 453 -0.106461 17 O py 481 0.100421 18 O px 457 -0.097516 17 O py Vector 56 Occ=2.000000D+00 E=-1.983314D-01 MO Center= -1.2D+00, -2.8D+00, -4.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.283419 1 O pz 67 -0.268658 3 O pz 13 0.259913 1 O pz 71 -0.248368 3 O pz 5 0.195117 1 O pz 63 -0.184791 3 O pz 65 0.125307 3 O px 69 0.113702 3 O px 7 -0.093231 1 O px 61 0.086900 3 O px Vector 57 Occ=2.000000D+00 E=-1.933487D-01 MO Center= 2.7D+00, -1.8D-01, 9.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 0.250181 14 O px 338 0.245814 13 O pz 314 0.235442 12 N s 369 0.232124 14 O px 342 0.224020 13 O pz 367 -0.183200 14 O pz 361 0.174874 14 O px 334 0.169783 13 O pz 371 -0.168844 14 O pz 257 -0.167322 10 C px Vector 58 Occ=2.000000D+00 E=-1.918943D-01 MO Center= 2.1D+00, 1.4D-01, 8.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 367 0.248298 14 O pz 371 0.228950 14 O pz 336 0.185182 13 O px 363 0.171849 14 O pz 340 0.161863 13 O px 252 0.158421 10 C s 338 -0.148008 13 O pz 482 -0.146939 18 O py 430 -0.144243 16 N s 365 0.142912 14 O px Vector 59 Occ=2.000000D+00 E=-1.824218D-01 MO Center= -8.3D-01, 1.8D+00, 1.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.289767 18 O py 486 0.274878 18 O py 452 0.228501 17 O px 456 0.211137 17 O px 478 0.201531 18 O py 488 -0.174417 18 O s 448 0.158717 17 O px 132 -0.151303 5 C py 431 -0.142480 16 N px 430 0.116349 16 N s Vector 60 Occ=2.000000D+00 E=-1.783202D-01 MO Center= -1.3D+00, -2.8D+00, -4.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.302608 3 O py 70 0.289510 3 O py 7 -0.267372 1 O px 11 -0.242857 1 O px 62 0.210241 3 O py 72 0.196162 3 O s 3 -0.187418 1 O px 44 0.184472 2 N px 14 -0.145734 1 O s 287 0.128373 11 C py Vector 61 Occ=2.000000D+00 E=-1.679901D-01 MO Center= 2.4D+00, 4.7D-01, 8.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.230139 13 O px 340 0.223200 13 O px 337 -0.213322 13 O py 365 -0.189914 14 O px 369 -0.190055 14 O px 341 -0.184306 13 O py 366 -0.177214 14 O py 316 0.165987 12 N py 332 0.157948 13 O px 333 -0.150851 13 O py Vector 62 Occ=2.000000D+00 E=-1.573111D-01 MO Center= -2.7D-01, 7.4D-01, 1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.197477 8 C pz 396 -0.185920 15 O pz 400 -0.181305 15 O pz 197 0.165126 8 C pz 201 0.138844 8 C pz 96 -0.130174 4 C pz 189 0.129680 8 C pz 392 -0.127291 15 O pz 222 0.120713 9 C pz 483 -0.119892 18 O pz Vector 63 Occ=2.000000D+00 E=-1.061949D-01 MO Center= 3.2D-02, -6.0D-02, 2.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 255 0.210705 10 C pz 251 0.205118 10 C pz 96 -0.172666 4 C pz 100 -0.172104 4 C pz 197 -0.162868 8 C pz 193 -0.156803 8 C pz 247 0.134643 10 C pz 259 0.115946 10 C pz 92 -0.112983 4 C pz 487 0.108971 18 O pz Vector 64 Occ=0.000000D+00 E= 8.699234D-03 MO Center= -5.3D-01, -1.0D+00, -8.0D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.238303 2 N pz 288 -0.231956 11 C pz 507 0.220125 19 H s 38 0.211949 2 N pz 284 -0.211818 11 C pz 43 0.207769 2 N s 71 -0.181398 3 O pz 131 -0.179737 5 C px 280 -0.177921 11 C pz 13 -0.166975 1 O pz Vector 65 Occ=0.000000D+00 E= 1.917458D-02 MO Center= 8.9D-01, 6.0D-01, 4.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 313 0.254370 12 N pz 309 0.223553 12 N pz 126 0.219634 5 C s 429 0.210026 16 N pz 149 -0.196496 6 H s 342 -0.186895 13 O pz 425 0.184507 16 N pz 226 -0.180012 9 C pz 371 -0.178300 14 O pz 133 0.170322 5 C pz Vector 66 Occ=0.000000D+00 E= 7.419322D-02 MO Center= 1.5D-01, -1.2D-01, -4.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.010870 7 C s 130 -1.206139 5 C s 133 0.924413 5 C pz 527 -0.799099 21 H s 507 -0.792610 19 H s 172 0.468518 7 C pz 259 -0.403024 10 C pz 517 -0.390460 20 H s 165 0.380117 7 C s 200 0.373420 8 C py Vector 67 Occ=0.000000D+00 E= 8.940783D-02 MO Center= -4.5D-01, 3.0D-02, -2.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.829885 7 C s 133 4.379955 5 C pz 130 -3.878980 5 C s 517 -2.393525 20 H s 199 1.996811 8 C px 102 1.859104 4 C px 172 1.860857 7 C pz 131 -1.817815 5 C px 430 1.756993 16 N s 43 1.541764 2 N s Vector 68 Occ=0.000000D+00 E= 1.075863D-01 MO Center= -5.2D-01, 9.4D-01, -2.6D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.363694 7 C s 130 -4.298882 5 C s 149 2.738432 6 H s 314 -2.669699 12 N s 200 2.497899 8 C py 133 2.483965 5 C pz 131 2.254522 5 C px 229 -2.247702 9 C py 547 2.049738 23 H s 257 1.801632 10 C px Vector 69 Occ=0.000000D+00 E= 1.130246D-01 MO Center= 5.6D-01, -4.7D-01, -6.0D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.704199 22 H s 287 5.315017 11 C py 229 3.327141 9 C py 103 -3.271329 4 C py 43 -2.456330 2 N s 286 -2.424399 11 C px 547 -2.309977 23 H s 527 -2.283215 21 H s 132 2.180191 5 C py 258 -2.144414 10 C py Vector 70 Occ=0.000000D+00 E= 1.142684D-01 MO Center= -1.6D+00, -2.7D-02, -1.4D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.566428 6 H s 131 3.157421 5 C px 517 -2.683905 20 H s 130 -2.264271 5 C s 430 2.069350 16 N s 169 1.753923 7 C s 507 1.625935 19 H s 256 -1.480085 10 C s 527 1.425943 21 H s 43 1.404448 2 N s Vector 71 Occ=0.000000D+00 E= 1.289415D-01 MO Center= -4.7D-01, -3.6D-01, -6.4D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.516334 7 C s 430 1.224925 16 N s 130 -1.188191 5 C s 104 1.104276 4 C pz 314 0.955817 12 N s 199 0.840002 8 C px 43 0.735830 2 N s 286 0.724932 11 C px 257 -0.680425 10 C px 288 -0.679853 11 C pz Vector 72 Occ=0.000000D+00 E= 1.329997D-01 MO Center= -1.3D+00, 4.5D-01, -2.0D+00, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 5.118527 19 H s 527 -2.859904 21 H s 547 2.333163 23 H s 149 -2.090313 6 H s 171 1.906834 7 C py 131 -1.832829 5 C px 169 -1.783737 7 C s 517 -1.750086 20 H s 229 -1.522577 9 C py 199 -1.241150 8 C px Vector 73 Occ=0.000000D+00 E= 1.343527D-01 MO Center= -3.7D-02, -4.9D-01, -9.0D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.219619 22 H s 131 -4.388618 5 C px 527 4.250944 21 H s 517 -4.120885 20 H s 149 -3.341060 6 H s 287 2.770838 11 C py 170 2.390479 7 C px 286 -2.316390 11 C px 430 2.193733 16 N s 43 1.990800 2 N s Vector 74 Occ=0.000000D+00 E= 1.507023D-01 MO Center= 7.7D-01, -2.6D-01, 6.8D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.774326 10 C px 169 8.122893 7 C s 199 6.662058 8 C px 102 6.381222 4 C px 43 6.192829 2 N s 430 5.993499 16 N s 314 -5.655921 12 N s 130 -4.801400 5 C s 103 4.328565 4 C py 133 3.406382 5 C pz Vector 75 Occ=0.000000D+00 E= 1.559406D-01 MO Center= -8.8D-01, 2.7D-01, -5.9D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.682819 7 C s 130 -7.535620 5 C s 430 7.120564 16 N s 43 6.984262 2 N s 102 4.699687 4 C px 199 4.139461 8 C px 133 4.073663 5 C pz 256 -3.677586 10 C s 101 -3.399134 4 C s 198 -3.320032 8 C s Vector 76 Occ=0.000000D+00 E= 1.616394D-01 MO Center= -4.8D-01, 8.4D-02, -2.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.996467 7 C s 133 12.704921 5 C pz 130 -11.525524 5 C s 172 8.263999 7 C pz 199 6.066421 8 C px 102 6.020052 4 C px 131 -5.728004 5 C px 149 -4.973179 6 H s 430 4.633291 16 N s 43 4.496309 2 N s Vector 77 Occ=0.000000D+00 E= 1.711770D-01 MO Center= -4.5D-01, -1.6D-01, -9.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 5.295252 5 C py 171 -3.751118 7 C py 314 -2.551711 12 N s 527 2.440924 21 H s 14 2.157303 1 O s 257 2.166515 10 C px 229 -2.149516 9 C py 102 2.110816 4 C px 45 2.067755 2 N py 133 1.949802 5 C pz Vector 78 Occ=0.000000D+00 E= 1.730414D-01 MO Center= -6.6D-01, -2.9D-02, -2.0D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.760143 8 C py 430 -7.071142 16 N s 103 6.665045 4 C py 43 4.819745 2 N s 527 -4.547501 21 H s 132 -4.222119 5 C py 199 -3.949195 8 C px 507 3.962428 19 H s 537 3.635299 22 H s 171 3.334595 7 C py Vector 79 Occ=0.000000D+00 E= 1.875632D-01 MO Center= 2.8D-01, 2.1D-01, -1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.004579 7 C s 229 -4.082385 9 C py 537 -3.132045 22 H s 200 2.973811 8 C py 430 -2.634166 16 N s 43 -2.173232 2 N s 401 2.102972 15 O s 256 1.804639 10 C s 287 -1.747395 11 C py 133 1.558573 5 C pz Vector 80 Occ=0.000000D+00 E= 1.883629D-01 MO Center= 5.8D-01, -2.2D-01, -7.1D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.293726 7 C s 130 -8.158365 5 C s 133 6.487127 5 C pz 199 4.483544 8 C px 102 3.821997 4 C px 430 3.669906 16 N s 172 3.506980 7 C pz 198 -3.433299 8 C s 101 -3.349402 4 C s 256 -3.242716 10 C s Vector 81 Occ=0.000000D+00 E= 2.003582D-01 MO Center= 4.1D-01, 6.7D-01, -6.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.941204 12 N s 132 5.177372 5 C py 257 -5.046474 10 C px 229 4.638026 9 C py 169 3.953725 7 C s 103 -3.648553 4 C py 287 3.610046 11 C py 343 -3.557289 13 O s 228 3.419717 9 C px 537 2.836711 22 H s Vector 82 Occ=0.000000D+00 E= 2.037132D-01 MO Center= 1.6D-02, -1.4D-01, 4.6D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.388230 2 N s 169 -5.962248 7 C s 103 3.236140 4 C py 230 3.025762 9 C pz 14 -2.962519 1 O s 132 2.710919 5 C py 102 2.540939 4 C px 517 2.446505 20 H s 287 -2.276839 11 C py 72 -2.265233 3 O s Vector 83 Occ=0.000000D+00 E= 2.079178D-01 MO Center= -6.7D-01, 3.9D-02, -4.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.805147 7 C s 132 -3.782645 5 C py 133 3.118854 5 C pz 287 -2.991905 11 C py 43 2.935025 2 N s 259 -2.839207 10 C pz 527 -2.746900 21 H s 200 2.702222 8 C py 430 -2.653465 16 N s 229 -2.562677 9 C py Vector 84 Occ=0.000000D+00 E= 2.089790D-01 MO Center= 1.2D-01, -3.2D-01, -4.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.006984 7 C s 314 7.715675 12 N s 133 5.304825 5 C pz 257 -5.323426 10 C px 130 -4.252491 5 C s 131 -4.259140 5 C px 43 2.754341 2 N s 517 -2.509380 20 H s 228 2.478067 9 C px 170 2.450141 7 C px Vector 85 Occ=0.000000D+00 E= 2.179810D-01 MO Center= -1.8D-01, -7.0D-01, -2.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.852549 7 C s 130 -7.004692 5 C s 199 5.519330 8 C px 287 4.692424 11 C py 537 4.327302 22 H s 149 4.060884 6 H s 257 3.917305 10 C px 430 3.764403 16 N s 133 3.471181 5 C pz 314 -3.263679 12 N s Vector 86 Occ=0.000000D+00 E= 2.203155D-01 MO Center= -7.4D-01, -2.4D-01, -3.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 5.371186 5 C px 430 -5.003353 16 N s 287 -4.701080 11 C py 201 3.916189 8 C pz 286 3.898738 11 C px 149 3.315842 6 H s 537 -3.222088 22 H s 133 -3.129228 5 C pz 507 3.103418 19 H s 104 3.028231 4 C pz Vector 87 Occ=0.000000D+00 E= 2.264783D-01 MO Center= -5.6D-01, 2.7D-01, -5.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.216634 7 C s 130 -10.779198 5 C s 172 5.509377 7 C pz 133 5.188725 5 C pz 131 4.798099 5 C px 198 -4.262298 8 C s 101 -3.735660 4 C s 227 -3.705791 9 C s 285 -3.716525 11 C s 102 3.626449 4 C px Vector 88 Occ=0.000000D+00 E= 2.278206D-01 MO Center= -1.5D-01, -5.8D-01, -5.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 -6.374871 11 C py 43 6.201776 2 N s 537 -5.947339 22 H s 169 5.847375 7 C s 286 5.319409 11 C px 131 4.787154 5 C px 149 4.733303 6 H s 103 4.285470 4 C py 104 3.166868 4 C pz 257 -2.820950 10 C px Vector 89 Occ=0.000000D+00 E= 2.353731D-01 MO Center= 1.3D-01, -5.1D-01, 1.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.303985 12 N s 229 6.559343 9 C py 257 -5.323962 10 C px 259 -5.337109 10 C pz 430 5.029568 16 N s 102 -4.996966 4 C px 169 -4.821410 7 C s 200 -4.027047 8 C py 372 -3.651425 14 O s 488 -3.668583 18 O s Vector 90 Occ=0.000000D+00 E= 2.434357D-01 MO Center= 4.5D-01, 1.4D-01, -5.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.969217 7 C s 200 8.832071 8 C py 133 7.807077 5 C pz 430 -5.394631 16 N s 130 -5.304010 5 C s 229 -5.248426 9 C py 201 -4.586927 8 C pz 517 4.103293 20 H s 258 3.695031 10 C py 170 -3.531145 7 C px Vector 91 Occ=0.000000D+00 E= 2.455970D-01 MO Center= -1.7D-01, 5.4D-01, -4.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.618459 7 C s 201 5.446850 8 C pz 230 -4.893603 9 C pz 131 4.860176 5 C px 314 4.738832 12 N s 259 4.290556 10 C pz 488 4.309670 18 O s 430 -4.093870 16 N s 517 4.043350 20 H s 130 -3.886639 5 C s Vector 92 Occ=0.000000D+00 E= 2.468516D-01 MO Center= 2.7D-01, 3.6D-01, -3.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.434961 2 N s 314 6.483987 12 N s 131 -5.351062 5 C px 170 4.504720 7 C px 430 4.509847 16 N s 102 4.429124 4 C px 517 -4.128078 20 H s 200 -3.831623 8 C py 201 3.677548 8 C pz 507 3.538533 19 H s Vector 93 Occ=0.000000D+00 E= 2.514650D-01 MO Center= -8.9D-01, -2.8D-01, -1.1D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.960927 7 C s 130 -7.296193 5 C s 527 6.854565 21 H s 133 6.242539 5 C pz 14 -5.625928 1 O s 43 5.248534 2 N s 171 -4.955034 7 C py 72 4.748899 3 O s 172 4.751100 7 C pz 104 4.630523 4 C pz Vector 94 Occ=0.000000D+00 E= 2.536098D-01 MO Center= 3.3D-01, 3.8D-01, -2.4D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.958698 16 N s 316 7.473554 12 N py 343 -6.873122 13 O s 229 6.492235 9 C py 258 -6.068286 10 C py 459 -5.997442 17 O s 200 -5.770732 8 C py 287 5.659866 11 C py 133 -5.069682 5 C pz 372 4.944372 14 O s Vector 95 Occ=0.000000D+00 E= 2.567354D-01 MO Center= -3.3D-01, 1.2D-01, 1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.575990 7 C s 257 8.402366 10 C px 133 8.248398 5 C pz 199 7.692899 8 C px 43 -6.568262 2 N s 103 -5.961898 4 C py 229 5.617932 9 C py 314 -5.220233 12 N s 149 5.064217 6 H s 130 -4.879899 5 C s Vector 96 Occ=0.000000D+00 E= 2.608314D-01 MO Center= 5.8D-01, -7.3D-01, -3.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.698563 12 N s 169 -8.229692 7 C s 537 -6.389832 22 H s 287 -5.674009 11 C py 430 5.388316 16 N s 200 -4.197063 8 C py 488 -4.189328 18 O s 199 3.866516 8 C px 228 -3.695458 9 C px 372 -3.556434 14 O s Vector 97 Occ=0.000000D+00 E= 2.641752D-01 MO Center= -1.3D-01, 1.1D-01, -3.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.384583 7 C s 257 -11.553254 10 C px 131 10.493110 5 C px 228 10.399193 9 C px 314 9.285608 12 N s 133 9.031247 5 C pz 286 8.344276 11 C px 102 -6.432608 4 C px 199 -5.962101 8 C px 72 5.882004 3 O s Vector 98 Occ=0.000000D+00 E= 2.733557D-01 MO Center= -4.1D-01, -1.5D-02, -4.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.438973 7 C s 130 -8.983792 5 C s 103 -7.034471 4 C py 172 6.068801 7 C pz 314 -5.109872 12 N s 287 4.765157 11 C py 133 4.402004 5 C pz 104 4.307055 4 C pz 459 4.238185 17 O s 201 4.125600 8 C pz Vector 99 Occ=0.000000D+00 E= 2.791907D-01 MO Center= -6.2D-01, 3.6D-01, -9.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.979719 16 N s 200 -11.110601 8 C py 43 -10.018058 2 N s 103 -9.501786 4 C py 199 7.598504 8 C px 459 -5.660012 17 O s 169 5.547401 7 C s 132 4.685092 5 C py 14 4.424611 1 O s 130 -3.805378 5 C s Vector 100 Occ=0.000000D+00 E= 2.834873D-01 MO Center= -3.0D-01, 1.6D-01, -6.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.117746 7 C s 316 -8.143967 12 N py 132 -6.936115 5 C py 372 -5.980379 14 O s 200 5.929972 8 C py 133 5.737270 5 C pz 343 5.762185 13 O s 130 -5.366092 5 C s 131 -5.338148 5 C px 172 5.077835 7 C pz Vector 101 Occ=0.000000D+00 E= 2.864128D-01 MO Center= -7.5D-01, -3.1D-01, -2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 42.201893 7 C s 130 -23.235714 5 C s 43 22.825564 2 N s 133 21.119512 5 C pz 430 17.144933 16 N s 102 11.956583 4 C px 199 10.764864 8 C px 172 10.565296 7 C pz 256 -9.936619 10 C s 101 -9.082050 4 C s Vector 102 Occ=0.000000D+00 E= 2.926815D-01 MO Center= -2.8D-01, -7.7D-02, -4.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.014879 7 C s 314 -9.629349 12 N s 43 8.825425 2 N s 14 -6.562620 1 O s 103 6.442809 4 C py 257 6.179897 10 C px 45 -5.063296 2 N py 172 4.935428 7 C pz 372 4.881946 14 O s 133 4.690475 5 C pz Vector 103 Occ=0.000000D+00 E= 2.939911D-01 MO Center= -6.6D-01, -6.4D-01, -7.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.486742 7 C s 133 10.839778 5 C pz 314 -10.429120 12 N s 43 -9.275405 2 N s 103 -8.737759 4 C py 257 7.301078 10 C px 199 6.031511 8 C px 200 -5.947502 8 C py 132 5.731737 5 C py 459 -5.118608 17 O s Vector 104 Occ=0.000000D+00 E= 2.969978D-01 MO Center= 5.9D-01, -1.5D-01, 5.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 16.711415 12 N s 43 -15.047360 2 N s 257 -15.034753 10 C px 103 -11.160751 4 C py 104 -9.123368 4 C pz 102 -8.482820 4 C px 259 -8.374938 10 C pz 343 -7.143080 13 O s 287 6.985980 11 C py 258 -6.799810 10 C py Vector 105 Occ=0.000000D+00 E= 3.010528D-01 MO Center= -2.1D-01, -2.4D-01, -2.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.095682 10 C px 430 13.392474 16 N s 314 -11.677235 12 N s 199 10.754109 8 C px 102 8.516236 4 C px 43 7.656445 2 N s 133 7.583760 5 C pz 169 7.341319 7 C s 286 -7.138260 11 C px 488 -6.080868 18 O s Vector 106 Occ=0.000000D+00 E= 3.050332D-01 MO Center= -2.7D-01, -6.1D-01, -3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.879728 7 C s 133 15.214098 5 C pz 130 -11.159881 5 C s 102 9.502636 4 C px 44 -8.853512 2 N px 72 -8.151816 3 O s 14 5.375126 1 O s 43 5.026833 2 N s 200 4.860187 8 C py 199 4.777264 8 C px Vector 107 Occ=0.000000D+00 E= 3.116219D-01 MO Center= 2.5D-01, 7.6D-02, 3.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.614808 12 N s 43 -12.170117 2 N s 257 -11.715365 10 C px 169 9.518606 7 C s 103 -7.633089 4 C py 200 7.659851 8 C py 133 6.919882 5 C pz 102 -6.748595 4 C px 430 -6.674377 16 N s 132 -6.196269 5 C py Vector 108 Occ=0.000000D+00 E= 3.171836D-01 MO Center= -3.4D-01, -1.1D-01, 2.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.267163 16 N s 200 -11.703485 8 C py 199 10.943395 8 C px 286 9.741877 11 C px 488 -9.351779 18 O s 258 -8.781470 10 C py 316 8.608612 12 N py 431 -7.447668 16 N px 229 7.398325 9 C py 102 -7.299689 4 C px Vector 109 Occ=0.000000D+00 E= 3.239023D-01 MO Center= -1.7D-01, -8.8D-02, -2.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.963542 7 C s 430 17.993033 16 N s 130 -13.303572 5 C s 199 10.895351 8 C px 102 10.146973 4 C px 133 10.118066 5 C pz 131 -8.819141 5 C px 200 -6.862946 8 C py 172 6.245822 7 C pz 256 -5.477061 10 C s Vector 110 Occ=0.000000D+00 E= 3.291479D-01 MO Center= -5.1D-01, -9.7D-02, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.172506 5 C py 43 -8.536523 2 N s 103 -7.403944 4 C py 200 -6.947957 8 C py 14 6.425842 1 O s 459 -6.026306 17 O s 316 -5.689030 12 N py 431 5.435355 16 N px 228 5.205750 9 C px 372 -5.220658 14 O s Vector 111 Occ=0.000000D+00 E= 3.314717D-01 MO Center= -1.3D-01, -8.2D-02, -2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.733483 7 C s 43 16.051079 2 N s 130 -10.239137 5 C s 133 7.549894 5 C pz 199 6.946674 8 C px 172 5.148004 7 C pz 256 -4.823730 10 C s 316 4.819736 12 N py 103 4.638111 4 C py 102 4.577714 4 C px Vector 112 Occ=0.000000D+00 E= 3.392370D-01 MO Center= 2.9D-01, 3.9D-01, -2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.329655 16 N s 169 8.233625 7 C s 199 6.767529 8 C px 229 6.638994 9 C py 258 -5.922457 10 C py 130 -5.465916 5 C s 200 -5.018779 8 C py 316 4.980256 12 N py 343 -4.618068 13 O s 459 -4.449346 17 O s Vector 113 Occ=0.000000D+00 E= 3.458958D-01 MO Center= 1.5D-01, -2.5D-02, 2.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.554744 7 C s 430 8.069567 16 N s 133 7.023341 5 C pz 286 4.525757 11 C px 104 -4.320238 4 C pz 200 -4.273997 8 C py 130 -3.805662 5 C s 201 -3.750383 8 C pz 102 -3.585767 4 C px 343 -3.557617 13 O s Vector 114 Occ=0.000000D+00 E= 3.524599D-01 MO Center= 9.5D-01, -3.5D-02, 8.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.579892 7 C s 314 8.790794 12 N s 430 6.700832 16 N s 133 5.996139 5 C pz 372 -5.942922 14 O s 130 -5.739573 5 C s 132 -5.767853 5 C py 316 -5.232248 12 N py 257 -4.683090 10 C px 488 -4.293475 18 O s Vector 115 Occ=0.000000D+00 E= 3.535654D-01 MO Center= 2.3D-01, -1.9D-01, 3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.455692 7 C s 133 10.859857 5 C pz 228 7.869210 9 C px 430 -6.041840 16 N s 130 -5.910919 5 C s 229 -5.825429 9 C py 488 5.739250 18 O s 431 5.624539 16 N px 200 5.495993 8 C py 316 -5.436054 12 N py Vector 116 Occ=0.000000D+00 E= 3.566077D-01 MO Center= 2.5D-01, 5.4D-01, 3.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.671049 16 N s 169 9.756838 7 C s 314 7.618456 12 N s 257 -6.925882 10 C px 43 6.490041 2 N s 130 -6.180165 5 C s 228 6.097122 9 C px 259 -4.893119 10 C pz 229 4.828382 9 C py 133 4.755744 5 C pz Vector 117 Occ=0.000000D+00 E= 3.648597D-01 MO Center= -5.5D-01, 1.9D-01, 5.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.896635 16 N s 200 -7.970463 8 C py 43 -7.171553 2 N s 104 -5.953248 4 C pz 229 5.848239 9 C py 103 -5.684489 4 C py 171 5.685257 7 C py 258 -5.400785 10 C py 287 5.323557 11 C py 201 5.148977 8 C pz Vector 118 Occ=0.000000D+00 E= 3.692778D-01 MO Center= -4.2D-01, -1.8D-01, 3.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 13.483278 5 C py 43 11.744342 2 N s 430 -9.998058 16 N s 431 8.190982 16 N px 199 -7.490329 8 C px 488 7.521487 18 O s 257 -6.931815 10 C px 169 -6.470245 7 C s 432 6.450491 16 N py 228 5.510285 9 C px Vector 119 Occ=0.000000D+00 E= 3.730983D-01 MO Center= 1.1D-01, -4.6D-01, -1.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.956824 2 N s 169 12.790631 7 C s 130 -11.067588 5 C s 102 10.923173 4 C px 314 10.432003 12 N s 103 8.851858 4 C py 430 8.360845 16 N s 256 -7.850944 10 C s 72 -6.787584 3 O s 287 -6.737439 11 C py Vector 120 Occ=0.000000D+00 E= 3.755817D-01 MO Center= -3.9D-01, -2.2D-01, 6.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.989069 16 N s 132 -7.222503 5 C py 44 6.158368 2 N px 229 -5.512823 9 C py 14 -5.355591 1 O s 43 5.229553 2 N s 286 4.642201 11 C px 287 4.244072 11 C py 45 -4.086390 2 N py 257 -4.081866 10 C px Vector 121 Occ=0.000000D+00 E= 3.824195D-01 MO Center= 2.4D-01, 1.1D-01, -3.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.226906 7 C s 172 3.595517 7 C pz 430 -3.607886 16 N s 516 -3.585904 20 H s 223 3.551208 9 C s 286 -3.568257 11 C px 317 -3.331399 12 N pz 43 -2.953104 2 N s 259 2.917204 10 C pz 431 2.718586 16 N px Vector 122 Occ=0.000000D+00 E= 3.899944D-01 MO Center= 3.8D-01, -1.9D-01, 2.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 6.305399 11 C py 169 5.238400 7 C s 430 4.748925 16 N s 132 4.552951 5 C py 258 -4.383538 10 C py 229 4.279085 9 C py 537 4.202087 22 H s 130 -3.927605 5 C s 288 -3.889825 11 C pz 104 3.775381 4 C pz Vector 123 Occ=0.000000D+00 E= 3.939237D-01 MO Center= -7.6D-01, -3.1D-01, -2.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.331385 7 C s 131 -6.359482 5 C px 132 -6.098560 5 C py 200 5.183536 8 C py 149 -5.142042 6 H s 133 4.268343 5 C pz 148 -3.566177 6 H s 44 3.253974 2 N px 43 -3.219439 2 N s 45 -2.752842 2 N py Vector 124 Occ=0.000000D+00 E= 4.005715D-01 MO Center= 1.5D-01, -9.9D-02, 3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.527550 7 C s 130 -6.860809 5 C s 287 5.391992 11 C py 133 5.042389 5 C pz 131 4.574656 5 C px 537 4.058439 22 H s 285 -3.943390 11 C s 230 -3.871271 9 C pz 201 3.655305 8 C pz 103 -3.292526 4 C py Vector 125 Occ=0.000000D+00 E= 4.064013D-01 MO Center= -2.1D-01, 7.4D-01, 2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.460039 7 C s 132 9.101657 5 C py 43 7.498170 2 N s 287 6.168303 11 C py 103 -5.692402 4 C py 133 5.612157 5 C pz 229 5.001702 9 C py 316 4.853062 12 N py 259 -4.710994 10 C pz 130 -4.583630 5 C s Vector 126 Occ=0.000000D+00 E= 4.087490D-01 MO Center= 2.1D-01, 2.1D-01, 4.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.074406 7 C s 130 -9.804077 5 C s 229 -9.363477 9 C py 133 8.895527 5 C pz 200 7.683556 8 C py 259 -5.707576 10 C pz 44 -5.211203 2 N px 316 -5.166783 12 N py 132 -5.005577 5 C py 102 4.879682 4 C px Vector 127 Occ=0.000000D+00 E= 4.104183D-01 MO Center= -2.9D-01, 4.0D-01, -1.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 6.266669 5 C px 286 4.800275 11 C px 171 -4.442239 7 C py 488 -4.233110 18 O s 431 -4.087743 16 N px 102 -4.049819 4 C px 44 3.826227 2 N px 14 -3.491787 1 O s 149 3.316996 6 H s 507 -3.329944 19 H s Vector 128 Occ=0.000000D+00 E= 4.136402D-01 MO Center= -4.1D-02, -9.0D-02, -3.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.485175 7 C s 286 8.881963 11 C px 199 6.782530 8 C px 104 6.193803 4 C pz 102 -4.713125 4 C px 130 -4.733928 5 C s 537 -4.566831 22 H s 431 -4.339214 16 N px 401 -4.136226 15 O s 200 -3.766904 8 C py Vector 129 Occ=0.000000D+00 E= 4.171232D-01 MO Center= 2.0D-01, 5.2D-01, 3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 11.547510 5 C px 286 10.967265 11 C px 102 -9.352818 4 C px 199 -9.267143 8 C px 169 8.946003 7 C s 257 -8.166467 10 C px 228 7.672576 9 C px 44 6.615880 2 N px 316 6.532422 12 N py 72 6.162220 3 O s Vector 130 Occ=0.000000D+00 E= 4.209138D-01 MO Center= -5.2D-01, -8.2D-02, -7.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.306433 7 C s 130 -11.543040 5 C s 430 7.333253 16 N s 172 6.192341 7 C pz 259 -5.316766 10 C pz 101 -4.910820 4 C s 198 -4.815214 8 C s 43 4.693462 2 N s 133 4.706159 5 C pz 256 -4.622601 10 C s Vector 131 Occ=0.000000D+00 E= 4.317857D-01 MO Center= -2.3D-01, 1.0D+00, 2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 12.429251 8 C px 228 -10.661268 9 C px 133 9.467320 5 C pz 257 9.439529 10 C px 201 -9.250270 8 C pz 102 7.628921 4 C px 286 -7.188734 11 C px 431 -6.579563 16 N px 230 5.617331 9 C pz 131 -5.307713 5 C px Vector 132 Occ=0.000000D+00 E= 4.335933D-01 MO Center= -2.0D-01, 2.1D-01, -1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.525390 7 C s 316 -7.825472 12 N py 130 -5.716733 5 C s 43 5.497156 2 N s 433 5.395793 16 N pz 258 5.355621 10 C py 102 5.269856 4 C px 229 -5.207038 9 C py 200 4.568804 8 C py 343 4.549667 13 O s Vector 133 Occ=0.000000D+00 E= 4.353752D-01 MO Center= 7.4D-01, 1.5D-01, 3.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 8.994184 12 N py 200 -8.207042 8 C py 169 8.154585 7 C s 132 7.738665 5 C py 430 7.461722 16 N s 44 -6.675312 2 N px 258 -5.780899 10 C py 103 -5.255764 4 C py 343 -5.216882 13 O s 102 5.096543 4 C px Vector 134 Occ=0.000000D+00 E= 4.368893D-01 MO Center= -4.7D-01, -2.1D-01, -1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 13.418340 8 C py 132 -11.090396 5 C py 432 -9.551907 16 N py 103 8.652106 4 C py 104 8.438496 4 C pz 169 5.493280 7 C s 130 -5.448082 5 C s 288 -5.165407 11 C pz 45 -4.990814 2 N py 201 -4.974628 8 C pz Vector 135 Occ=0.000000D+00 E= 4.403885D-01 MO Center= 3.7D-01, -1.9D-01, -1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.305053 7 C s 102 12.249442 4 C px 199 11.593287 8 C px 130 -10.054659 5 C s 259 9.741598 10 C pz 201 9.443251 8 C pz 257 9.329594 10 C px 230 -9.234992 9 C pz 44 -8.373315 2 N px 430 7.600860 16 N s Vector 136 Occ=0.000000D+00 E= 4.426905D-01 MO Center= -4.5D-01, 8.6D-01, 1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 8.685310 23 H s 257 8.414163 10 C px 229 8.370997 9 C py 286 -7.979794 11 C px 401 -7.026841 15 O s 228 -5.773479 9 C px 199 5.688304 8 C px 200 -5.538309 8 C py 102 5.505837 4 C px 459 -4.742041 17 O s Vector 137 Occ=0.000000D+00 E= 4.473434D-01 MO Center= 2.3D-01, -3.2D-01, 2.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.627636 10 C px 287 -8.211390 11 C py 103 8.170319 4 C py 169 -7.269881 7 C s 315 -5.995961 12 N px 130 5.152623 5 C s 314 5.002075 12 N s 228 -4.915382 9 C px 104 4.722715 4 C pz 200 -4.682746 8 C py Vector 138 Occ=0.000000D+00 E= 4.495391D-01 MO Center= 4.1D-01, -1.2D-01, 5.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.106437 7 C s 130 -10.372462 5 C s 133 8.584865 5 C pz 286 8.444403 11 C px 103 -8.075036 4 C py 132 8.028517 5 C py 287 7.755381 11 C py 316 7.644236 12 N py 43 7.073230 2 N s 314 -6.360285 12 N s Vector 139 Occ=0.000000D+00 E= 4.591756D-01 MO Center= -1.3D-01, -7.7D-01, -9.4D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.436695 5 C py 169 -11.920727 7 C s 45 8.768564 2 N py 229 8.580992 9 C py 103 -7.767603 4 C py 287 7.774284 11 C py 14 7.416818 1 O s 257 6.922087 10 C px 258 -6.677596 10 C py 315 -6.493015 12 N px Vector 140 Occ=0.000000D+00 E= 4.601947D-01 MO Center= 3.4D-01, -3.0D-01, 1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 258 8.583359 10 C py 316 -7.789883 12 N py 287 -5.761048 11 C py 228 5.638950 9 C px 401 -5.289565 15 O s 229 -5.073240 9 C py 431 4.939354 16 N px 343 4.911741 13 O s 169 -4.597087 7 C s 45 4.189135 2 N py Vector 141 Occ=0.000000D+00 E= 4.644599D-01 MO Center= -5.0D-02, -1.6D-01, 1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.761961 5 C py 44 -7.352488 2 N px 286 -7.267476 11 C px 316 -7.267570 12 N py 104 5.917857 4 C pz 200 -5.940266 8 C py 102 5.851676 4 C px 343 5.730999 13 O s 430 -5.693563 16 N s 46 -5.392479 2 N pz Vector 142 Occ=0.000000D+00 E= 4.739646D-01 MO Center= 4.2D-01, 4.3D-02, 1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 10.431216 15 O s 169 9.565996 7 C s 257 -9.498926 10 C px 546 -8.372236 23 H s 228 8.081691 9 C px 44 8.005316 2 N px 315 7.391939 12 N px 97 -6.188715 4 C s 102 -5.811141 4 C px 286 5.592744 11 C px Vector 143 Occ=0.000000D+00 E= 4.768419D-01 MO Center= 1.3D-02, -5.4D-01, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.674512 7 C s 43 10.171439 2 N s 130 -9.623815 5 C s 430 9.164137 16 N s 133 7.413631 5 C pz 252 -6.920474 10 C s 14 -6.354954 1 O s 45 -5.977553 2 N py 228 5.684463 9 C px 287 5.253325 11 C py Vector 144 Occ=0.000000D+00 E= 4.858065D-01 MO Center= -9.0D-02, 1.1D+00, 1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 10.350125 8 C px 200 -9.691972 8 C py 194 8.813361 8 C s 432 8.755928 16 N py 430 8.606602 16 N s 431 -7.327690 16 N px 169 7.284301 7 C s 228 -6.301698 9 C px 546 -5.535814 23 H s 133 5.250020 5 C pz Vector 145 Occ=0.000000D+00 E= 4.966590D-01 MO Center= 5.7D-01, 1.2D-01, 1.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 12.276201 11 C px 102 -10.074536 4 C px 257 -9.260710 10 C px 200 -8.391876 8 C py 229 7.963118 9 C py 258 -7.900878 10 C py 132 7.769319 5 C py 316 7.693809 12 N py 44 7.041466 2 N px 287 6.904041 11 C py Vector 146 Occ=0.000000D+00 E= 5.015162D-01 MO Center= 2.5D-01, 2.7D-02, 1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.436553 7 C s 314 15.090505 12 N s 43 11.297411 2 N s 130 -11.163052 5 C s 228 8.133325 9 C px 372 -8.071531 14 O s 257 -7.806505 10 C px 133 7.761901 5 C pz 343 -6.542181 13 O s 102 5.564652 4 C px Vector 147 Occ=0.000000D+00 E= 5.060138D-01 MO Center= 2.4D-01, -6.5D-01, -9.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 23.672099 2 N s 314 12.794955 12 N s 257 -12.127842 10 C px 132 9.268034 5 C py 287 8.873817 11 C py 229 8.696604 9 C py 72 -8.209004 3 O s 315 7.845545 12 N px 258 -7.467791 10 C py 343 -7.169035 13 O s Vector 148 Occ=0.000000D+00 E= 5.154036D-01 MO Center= 3.4D-01, 4.1D-02, 2.0D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 23.475560 12 N s 169 20.297213 7 C s 430 -14.204025 16 N s 43 -13.880291 2 N s 257 -10.991974 10 C px 133 10.913113 5 C pz 200 9.749930 8 C py 130 -9.402023 5 C s 372 -8.612653 14 O s 459 8.109056 17 O s Vector 149 Occ=0.000000D+00 E= 5.303459D-01 MO Center= -1.1D+00, -9.1D-03, -1.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.074221 7 C s 430 15.008256 16 N s 199 14.625201 8 C px 200 -14.007002 8 C py 257 10.848657 10 C px 133 10.637520 5 C pz 431 -9.516448 16 N px 287 -8.908058 11 C py 432 8.793540 16 N py 130 -8.183436 5 C s Vector 150 Occ=0.000000D+00 E= 5.336298D-01 MO Center= 5.7D-01, -7.5D-01, 2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.911113 2 N s 72 -8.119254 3 O s 169 -5.462187 7 C s 316 5.446199 12 N py 314 5.242180 12 N s 131 5.180582 5 C px 343 -5.078970 13 O s 286 4.925789 11 C px 430 -4.415207 16 N s 223 4.313392 9 C s Vector 151 Occ=0.000000D+00 E= 5.385519D-01 MO Center= -3.7D-01, 9.5D-01, 1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.252493 16 N s 43 -13.860883 2 N s 132 -8.688578 5 C py 488 -8.251347 18 O s 14 7.417779 1 O s 459 -6.234852 17 O s 126 5.556514 5 C s 169 -4.078245 7 C s 372 4.037806 14 O s 402 -4.006955 15 O px Vector 152 Occ=0.000000D+00 E= 5.489733D-01 MO Center= -8.8D-02, -1.7D-01, -1.7D-05, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 24.902440 2 N s 314 -18.408936 12 N s 430 -18.344089 16 N s 169 16.388728 7 C s 257 13.345004 10 C px 103 12.477120 4 C py 372 12.325310 14 O s 102 11.892010 4 C px 401 10.813702 15 O s 14 -10.745209 1 O s Vector 153 Occ=0.000000D+00 E= 5.646471D-01 MO Center= 7.5D-01, 2.9D-01, 4.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 21.613794 12 N s 169 -15.830549 7 C s 430 -15.677621 16 N s 257 -12.842386 10 C px 343 -12.012192 13 O s 126 11.771264 5 C s 199 -9.637008 8 C px 133 -8.507336 5 C pz 102 -7.947523 4 C px 488 7.479077 18 O s Vector 154 Occ=0.000000D+00 E= 5.712876D-01 MO Center= -6.7D-01, 4.0D-01, -7.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 21.029894 16 N s 488 -17.315658 18 O s 314 13.839807 12 N s 169 -11.583959 7 C s 43 -11.050244 2 N s 200 -10.319469 8 C py 281 -9.855724 11 C s 229 8.652310 9 C py 257 -7.771900 10 C px 258 -7.772652 10 C py Vector 155 Occ=0.000000D+00 E= 5.783397D-01 MO Center= -5.4D-01, -9.8D-01, -7.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 33.341171 2 N s 72 -17.042073 3 O s 103 15.096903 4 C py 102 11.627732 4 C px 281 -9.284175 11 C s 44 -8.582802 2 N px 287 -6.454907 11 C py 130 -6.011348 5 C s 488 5.978628 18 O s 343 -5.662074 13 O s Vector 156 Occ=0.000000D+00 E= 5.827955D-01 MO Center= -1.4D-01, 4.5D-01, -2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 26.968640 16 N s 199 14.861473 8 C px 200 -13.674995 8 C py 169 12.139211 7 C s 488 -11.258447 18 O s 257 9.654813 10 C px 130 -8.343867 5 C s 223 -8.249179 9 C s 431 -7.630004 16 N px 459 -6.422438 17 O s Vector 157 Occ=0.000000D+00 E= 5.914037D-01 MO Center= 3.7D-01, -2.0D-01, -1.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 25.927862 16 N s 372 -12.739442 14 O s 459 -12.415236 17 O s 14 -11.288424 1 O s 169 11.165768 7 C s 72 10.496193 3 O s 316 -9.941504 12 N py 200 -9.794796 8 C py 343 9.617693 13 O s 126 -8.738688 5 C s Vector 158 Occ=0.000000D+00 E= 5.993539D-01 MO Center= -5.9D-01, 1.8D-01, -6.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.821285 7 C s 459 -20.771648 17 O s 133 15.049398 5 C pz 430 12.307887 16 N s 431 12.143668 16 N px 14 -11.190569 1 O s 432 10.492205 16 N py 488 10.486514 18 O s 257 -10.423957 10 C px 343 -10.031909 13 O s Vector 159 Occ=0.000000D+00 E= 6.028137D-01 MO Center= -7.1D-01, -3.0D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 11.006007 18 O s 72 10.358439 3 O s 430 -8.177469 16 N s 431 6.255325 16 N px 43 -6.196709 2 N s 194 6.001224 8 C s 314 -5.656387 12 N s 459 -5.004778 17 O s 97 4.830266 4 C s 223 4.748285 9 C s Vector 160 Occ=0.000000D+00 E= 6.072672D-01 MO Center= 2.4D-01, -2.3D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.391987 7 C s 430 18.045918 16 N s 126 15.218830 5 C s 43 14.622404 2 N s 314 -13.428840 12 N s 130 -12.972232 5 C s 343 11.222803 13 O s 257 10.884121 10 C px 133 9.639356 5 C pz 199 9.353604 8 C px Vector 161 Occ=0.000000D+00 E= 6.160217D-01 MO Center= -5.3D-01, -4.0D-01, -9.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 13.129148 2 N px 132 -12.836271 5 C py 286 12.483245 11 C px 343 -11.253693 13 O s 14 -11.193437 1 O s 72 10.964216 3 O s 169 10.670938 7 C s 316 10.641530 12 N py 430 7.820912 16 N s 257 -7.423732 10 C px Vector 162 Occ=0.000000D+00 E= 6.214738D-01 MO Center= 6.8D-01, 1.4D-01, 4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 20.375866 12 N py 372 19.060726 14 O s 459 -18.914315 17 O s 343 -17.212018 13 O s 430 14.442237 16 N s 258 -11.575723 10 C py 200 -10.821919 8 C py 103 -10.361797 4 C py 132 10.273278 5 C py 14 9.943978 1 O s Vector 163 Occ=0.000000D+00 E= 6.375985D-01 MO Center= -4.3D-01, -9.7D-01, -4.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.666238 1 O s 72 -17.517440 3 O s 44 -17.260052 2 N px 45 8.156951 2 N py 430 -8.077664 16 N s 316 -7.935215 12 N py 132 7.846399 5 C py 286 -7.795955 11 C px 46 -7.427000 2 N pz 223 -6.535610 9 C s Vector 164 Occ=0.000000D+00 E= 6.406616D-01 MO Center= -1.1D-01, -2.1D-01, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.119206 7 C s 72 -7.466831 3 O s 257 7.014451 10 C px 488 -6.522978 18 O s 43 6.415692 2 N s 430 6.271231 16 N s 199 5.850609 8 C px 126 -5.791778 5 C s 165 5.428196 7 C s 314 -5.444309 12 N s Vector 165 Occ=0.000000D+00 E= 6.456123D-01 MO Center= 1.8D-01, 3.5D-01, -8.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -16.856423 18 O s 459 15.669436 17 O s 372 14.228248 14 O s 431 -12.353807 16 N px 316 11.895357 12 N py 343 -10.237666 13 O s 228 -9.378709 9 C px 432 -8.930460 16 N py 169 8.683058 7 C s 433 -7.435318 16 N pz Vector 166 Occ=0.000000D+00 E= 6.574851D-01 MO Center= 6.4D-02, -6.0D-01, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.842726 7 C s 72 -11.919486 3 O s 316 -10.835013 12 N py 43 10.636553 2 N s 102 10.249679 4 C px 44 -10.078191 2 N px 133 10.095481 5 C pz 372 -8.989103 14 O s 343 8.472870 13 O s 459 -7.967429 17 O s Vector 167 Occ=0.000000D+00 E= 6.644272D-01 MO Center= -1.0D+00, -1.8D-01, -1.3D+00, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.520445 7 C s 459 9.429277 17 O s 430 -9.139861 16 N s 43 -8.409888 2 N s 165 8.171624 7 C s 252 -7.169745 10 C s 200 6.989507 8 C py 103 -6.243647 4 C py 194 5.771357 8 C s 431 -5.788552 16 N px Vector 168 Occ=0.000000D+00 E= 6.666863D-01 MO Center= -1.0D+00, -2.6D-01, -5.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.924063 2 N s 97 -13.959965 4 C s 14 -11.116091 1 O s 488 -9.791910 18 O s 431 -8.401917 16 N px 459 8.135658 17 O s 44 7.498137 2 N px 132 -7.337467 5 C py 103 6.690048 4 C py 194 6.252441 8 C s Vector 169 Occ=0.000000D+00 E= 6.752326D-01 MO Center= -7.3D-01, 2.9D-01, -1.5D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.838309 7 C s 165 10.627192 7 C s 133 8.322344 5 C pz 223 -8.311966 9 C s 194 7.002016 8 C s 130 -6.521188 5 C s 459 6.531310 17 O s 431 -6.330132 16 N px 488 -5.708388 18 O s 14 5.078237 1 O s Vector 170 Occ=0.000000D+00 E= 6.773249D-01 MO Center= -6.4D-01, -1.8D-01, -1.1D+00, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.440128 7 C s 133 8.141380 5 C pz 130 -7.783938 5 C s 430 6.914384 16 N s 199 5.392353 8 C px 165 5.227948 7 C s 72 -5.139396 3 O s 44 -4.999899 2 N px 459 -4.963171 17 O s 102 4.851535 4 C px Vector 171 Occ=0.000000D+00 E= 6.873241D-01 MO Center= 4.5D-01, 4.3D-01, -1.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -8.589806 16 N s 252 -8.344567 10 C s 194 7.967159 8 C s 314 5.214655 12 N s 131 4.182827 5 C px 315 -4.163229 12 N px 126 -4.054024 5 C s 286 -3.708807 11 C px 223 3.640589 9 C s 281 -3.594455 11 C s Vector 172 Occ=0.000000D+00 E= 6.907093D-01 MO Center= -3.3D-01, 2.3D-01, -5.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 12.383915 16 N s 316 11.988477 12 N py 286 10.629843 11 C px 44 10.535910 2 N px 72 10.508407 3 O s 343 -9.996804 13 O s 488 -9.644734 18 O s 14 -8.328133 1 O s 199 7.693876 8 C px 372 7.315787 14 O s Vector 173 Occ=0.000000D+00 E= 6.946539D-01 MO Center= -3.8D-01, 7.4D-01, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.661061 7 C s 130 -10.466725 5 C s 430 10.072281 16 N s 199 9.659864 8 C px 431 -9.351631 16 N px 488 -9.119944 18 O s 314 8.737918 12 N s 102 8.375946 4 C px 72 -7.937274 3 O s 133 7.666032 5 C pz Vector 174 Occ=0.000000D+00 E= 7.076850D-01 MO Center= -1.2D-02, 3.5D-01, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.739451 12 N s 126 6.941609 5 C s 252 -6.344351 10 C s 432 5.276162 16 N py 343 -5.061590 13 O s 194 4.946581 8 C s 229 4.517242 9 C py 43 -4.251558 2 N s 165 -4.159102 7 C s 459 -3.745705 17 O s Vector 175 Occ=0.000000D+00 E= 7.185304D-01 MO Center= -1.2D-01, 1.2D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -9.515543 12 N s 257 9.019744 10 C px 252 8.854710 10 C s 194 8.246437 8 C s 132 7.601732 5 C py 199 6.956373 8 C px 228 -6.423464 9 C px 372 6.455572 14 O s 223 -6.384382 9 C s 126 -6.041613 5 C s Vector 176 Occ=0.000000D+00 E= 7.290580D-01 MO Center= -2.8D-01, -1.4D-01, -6.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.401237 7 C s 126 -14.606766 5 C s 130 -12.471615 5 C s 165 12.282101 7 C s 133 9.012085 5 C pz 97 8.375458 4 C s 102 7.984640 4 C px 172 6.012834 7 C pz 316 -6.021224 12 N py 314 -5.904617 12 N s Vector 177 Occ=0.000000D+00 E= 7.315373D-01 MO Center= 2.2D-01, 2.2D-01, 1.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.520683 12 N s 546 7.441885 23 H s 252 -7.296728 10 C s 459 -4.746834 17 O s 372 -4.603641 14 O s 401 -4.203623 15 O s 431 3.857828 16 N px 44 -3.784591 2 N px 257 -3.769979 10 C px 343 -3.684055 13 O s Vector 178 Occ=0.000000D+00 E= 7.397498D-01 MO Center= -3.0D-01, -1.3D-01, -6.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.135780 7 C s 130 -11.203519 5 C s 43 9.670387 2 N s 133 9.191811 5 C pz 430 7.241196 16 N s 165 6.858545 7 C s 172 6.277742 7 C pz 198 -6.169655 8 C s 459 -5.652521 17 O s 223 -5.610173 9 C s Vector 179 Occ=0.000000D+00 E= 7.480544D-01 MO Center= -1.5D-01, 1.8D-01, 2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.189504 5 C s 252 11.764961 10 C s 281 -9.257513 11 C s 131 -8.573263 5 C px 546 -7.660869 23 H s 314 -7.544722 12 N s 194 -5.972089 8 C s 287 5.965578 11 C py 343 5.939983 13 O s 430 5.685722 16 N s Vector 180 Occ=0.000000D+00 E= 7.590519D-01 MO Center= -2.1D-02, 8.5D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 12.956810 23 H s 401 -10.308398 15 O s 200 10.048636 8 C py 223 8.695614 9 C s 169 6.768293 7 C s 316 -6.089157 12 N py 372 -5.339535 14 O s 130 -5.249186 5 C s 132 -5.136528 5 C py 194 5.135462 8 C s Vector 181 Occ=0.000000D+00 E= 7.696854D-01 MO Center= -1.1D+00, -1.1D-01, -1.7D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 25.895838 7 C s 165 10.911926 7 C s 130 -8.867813 5 C s 131 8.090163 5 C px 286 6.518160 11 C px 516 -5.655110 20 H s 506 -5.260789 19 H s 257 -5.055187 10 C px 526 -4.714288 21 H s 172 4.576920 7 C pz Vector 182 Occ=0.000000D+00 E= 7.800026D-01 MO Center= 4.8D-02, -7.8D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.471304 7 C s 130 -13.858335 5 C s 43 12.761130 2 N s 430 9.915330 16 N s 133 9.731683 5 C pz 287 -8.403513 11 C py 546 -7.369643 23 H s 102 7.002115 4 C px 536 -6.906180 22 H s 199 6.570939 8 C px Vector 183 Occ=0.000000D+00 E= 8.006218D-01 MO Center= 5.9D-02, -3.5D-01, 3.8D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.414203 7 C s 223 9.248860 9 C s 401 -6.710355 15 O s 131 -6.558285 5 C px 252 -5.111230 10 C s 281 5.055342 11 C s 133 4.887800 5 C pz 165 4.317842 7 C s 43 4.105493 2 N s 199 3.895127 8 C px Vector 184 Occ=0.000000D+00 E= 8.075331D-01 MO Center= 2.6D-01, -2.1D-01, 7.4D-03, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.758027 7 C s 130 -15.765930 5 C s 43 12.068223 2 N s 102 10.661989 4 C px 133 10.464498 5 C pz 199 8.180178 8 C px 281 -6.794493 11 C s 72 -6.590267 3 O s 430 6.524789 16 N s 198 -5.998979 8 C s Vector 185 Occ=0.000000D+00 E= 8.108858D-01 MO Center= -1.3D-01, -4.7D-01, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.040099 4 C s 43 -14.292453 2 N s 430 12.660653 16 N s 252 -11.290361 10 C s 314 9.742992 12 N s 223 9.226317 9 C s 194 -9.064267 8 C s 401 -6.660294 15 O s 488 -6.349113 18 O s 546 6.240278 23 H s Vector 186 Occ=0.000000D+00 E= 8.271497D-01 MO Center= -2.3D-01, 1.1D-02, -2.0D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.423569 16 N s 169 12.240414 7 C s 194 -10.020794 8 C s 165 9.870453 7 C s 130 -7.754685 5 C s 199 6.598920 8 C px 102 5.508950 4 C px 223 4.873059 9 C s 133 4.472602 5 C pz 129 4.356835 5 C pz Vector 187 Occ=0.000000D+00 E= 8.375748D-01 MO Center= 4.5D-01, 2.8D-01, 6.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.247610 9 C s 310 -7.432657 12 N s 195 -6.634753 8 C px 430 -6.380388 16 N s 194 -5.949242 8 C s 97 -5.894097 4 C s 224 -5.411573 9 C px 229 5.136212 9 C py 169 -4.896103 7 C s 165 4.477721 7 C s Vector 188 Occ=0.000000D+00 E= 8.482385D-01 MO Center= 3.4D-01, -6.0D-01, 7.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 17.743667 10 C s 43 -12.028886 2 N s 130 11.475433 5 C s 169 -10.738645 7 C s 314 -10.032008 12 N s 281 -7.006113 11 C s 223 -6.672855 9 C s 97 6.548950 4 C s 546 5.694611 23 H s 198 5.656461 8 C s Vector 189 Occ=0.000000D+00 E= 8.497362D-01 MO Center= 2.7D-01, 2.5D-01, 1.7D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.451304 7 C s 169 8.682251 7 C s 430 7.430971 16 N s 130 -6.205273 5 C s 194 -5.710047 8 C s 546 5.692319 23 H s 199 5.633005 8 C px 314 -5.382198 12 N s 401 -5.072935 15 O s 43 4.912805 2 N s Vector 190 Occ=0.000000D+00 E= 8.678194D-01 MO Center= 5.7D-01, -3.2D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.951968 9 C s 194 -9.891102 8 C s 39 -6.577967 2 N s 430 6.543174 16 N s 97 6.228715 4 C s 310 6.129338 12 N s 488 -4.726154 18 O s 546 4.452796 23 H s 130 -4.266793 5 C s 281 -3.923653 11 C s Vector 191 Occ=0.000000D+00 E= 8.711950D-01 MO Center= 2.4D-01, 8.1D-01, 1.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 7.090182 23 H s 223 -6.028655 9 C s 401 -5.399109 15 O s 314 5.252500 12 N s 165 5.125731 7 C s 281 4.269979 11 C s 194 -4.153927 8 C s 254 4.005123 10 C py 257 -3.788660 10 C px 430 3.636571 16 N s Vector 192 Occ=0.000000D+00 E= 8.840375D-01 MO Center= -4.6D-01, -2.7D-01, -3.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.723514 4 C s 126 -12.076854 5 C s 169 11.101941 7 C s 165 10.960155 7 C s 223 -10.306211 9 C s 194 8.670289 8 C s 133 6.949822 5 C pz 43 -4.984357 2 N s 282 4.675160 11 C px 401 4.490699 15 O s Vector 193 Occ=0.000000D+00 E= 8.860324D-01 MO Center= -6.1D-01, 1.9D-01, -4.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -8.661206 16 N s 165 8.569728 7 C s 43 8.025084 2 N s 252 6.902264 10 C s 97 -6.410733 4 C s 130 -6.007997 5 C s 430 5.402907 16 N s 223 -4.580560 9 C s 126 -4.479929 5 C s 199 4.015687 8 C px Vector 194 Occ=0.000000D+00 E= 8.924052D-01 MO Center= -4.4D-02, -2.4D-01, 2.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 7.866058 23 H s 98 -6.858835 4 C px 281 6.855929 11 C s 128 6.342832 5 C py 195 6.328601 8 C px 401 -5.948859 15 O s 223 -5.917973 9 C s 39 -5.750186 2 N s 430 5.637827 16 N s 426 5.498214 16 N s Vector 195 Occ=0.000000D+00 E= 9.068000D-01 MO Center= -3.8D-01, 1.8D-01, -1.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.967210 11 C s 97 -9.189812 4 C s 254 5.255540 10 C py 165 -4.824067 7 C s 426 -4.439642 16 N s 45 4.006151 2 N py 225 3.908891 9 C py 132 3.771194 5 C py 224 -3.773954 9 C px 196 -3.558834 8 C py Vector 196 Occ=0.000000D+00 E= 9.117349D-01 MO Center= 3.4D-01, 3.5D-01, 2.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.060623 11 C s 257 6.212252 10 C px 224 -6.064071 9 C px 252 -5.825113 10 C s 254 5.825807 10 C py 546 4.957423 23 H s 199 4.821428 8 C px 228 -4.806510 9 C px 283 4.334286 11 C py 126 4.051318 5 C s Vector 197 Occ=0.000000D+00 E= 9.205789D-01 MO Center= 4.8D-02, -1.3D-01, -5.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 22.607276 11 C s 252 -13.944988 10 C s 97 -11.070056 4 C s 98 -8.882712 4 C px 401 7.113120 15 O s 546 -7.116340 23 H s 430 -6.301439 16 N s 43 -6.242041 2 N s 102 -5.189428 4 C px 199 -4.819023 8 C px Vector 198 Occ=0.000000D+00 E= 9.325544D-01 MO Center= -5.0D-01, 5.2D-01, -4.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.788700 7 C s 194 -10.373548 8 C s 169 -9.460222 7 C s 223 8.809987 9 C s 401 -6.335943 15 O s 546 5.496477 23 H s 459 -5.040686 17 O s 130 4.617028 5 C s 97 -4.492720 4 C s 129 4.410414 5 C pz Vector 199 Occ=0.000000D+00 E= 9.592116D-01 MO Center= 6.0D-02, -2.0D-01, 2.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.528166 16 N s 39 5.536779 2 N s 401 -5.177849 15 O s 225 5.074267 9 C py 430 4.740183 16 N s 252 4.460910 10 C s 43 4.368593 2 N s 196 -3.942595 8 C py 253 -3.446374 10 C px 194 -3.274068 8 C s Vector 200 Occ=0.000000D+00 E= 9.674139D-01 MO Center= -1.4D-01, -4.6D-01, -3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.799791 7 C s 133 9.198246 5 C pz 39 7.108447 2 N s 130 -6.135379 5 C s 310 5.034946 12 N s 281 -4.838914 11 C s 401 -4.792707 15 O s 199 4.626956 8 C px 99 4.595632 4 C py 43 4.544145 2 N s Vector 201 Occ=0.000000D+00 E= 9.845960D-01 MO Center= 1.1D+00, -3.5D-02, 3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.434254 7 C s 133 3.577413 5 C pz 259 3.452422 10 C pz 223 -3.174653 9 C s 317 -2.998338 12 N pz 316 -2.868839 12 N py 102 2.691542 4 C px 103 2.511735 4 C py 426 2.487041 16 N s 287 -2.216262 11 C py Vector 202 Occ=0.000000D+00 E= 9.909814D-01 MO Center= -1.0D+00, -5.2D-02, -6.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 -3.938824 8 C py 132 3.600751 5 C py 201 2.935221 8 C pz 104 -2.853500 4 C pz 401 2.769775 15 O s 252 -2.674431 10 C s 196 2.387774 8 C py 432 2.308089 16 N py 103 -2.234075 4 C py 546 -2.128516 23 H s Vector 203 Occ=0.000000D+00 E= 9.997637D-01 MO Center= -7.3D-01, -7.2D-02, -5.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.409174 10 C s 254 4.105465 10 C py 310 -4.051521 12 N s 223 -4.007532 9 C s 201 3.914936 8 C pz 104 -3.772520 4 C pz 257 3.641067 10 C px 102 3.515513 4 C px 286 -3.180553 11 C px 44 -3.123176 2 N px Vector 204 Occ=0.000000D+00 E= 1.014742D+00 MO Center= -2.9D-01, 2.2D-02, -6.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.032489 10 C s 225 5.874564 9 C py 401 -5.808022 15 O s 97 5.733995 4 C s 281 -5.195675 11 C s 430 5.156661 16 N s 310 -4.437335 12 N s 39 -4.277739 2 N s 196 -4.027595 8 C py 99 -2.985161 4 C py Vector 205 Occ=0.000000D+00 E= 1.024338D+00 MO Center= 4.7D-02, -4.3D-01, -2.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.381702 8 C s 426 -6.503188 16 N s 314 -5.963061 12 N s 43 5.901815 2 N s 126 -5.698680 5 C s 310 -5.481629 12 N s 132 4.343979 5 C py 253 4.317379 10 C px 98 -4.283327 4 C px 281 4.165179 11 C s Vector 206 Occ=0.000000D+00 E= 1.033295D+00 MO Center= 6.3D-01, 1.8D-01, 3.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.396571 9 C s 254 -7.820046 10 C py 252 -7.542047 10 C s 126 -6.853090 5 C s 224 4.314187 9 C px 282 -3.962756 11 C px 314 3.675738 12 N s 431 3.675757 16 N px 401 -3.641286 15 O s 281 -3.471504 11 C s Vector 207 Occ=0.000000D+00 E= 1.048262D+00 MO Center= 1.4D+00, 2.2D-01, 4.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.627515 5 C s 310 -8.619238 12 N s 314 7.696968 12 N s 254 -5.403352 10 C py 252 5.133962 10 C s 165 -5.026841 7 C s 311 4.808223 12 N px 196 4.602404 8 C py 253 4.608444 10 C px 225 -4.301966 9 C py Vector 208 Occ=0.000000D+00 E= 1.049868D+00 MO Center= -1.1D+00, -8.0D-01, -6.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.762356 2 N s 126 9.637364 5 C s 39 -6.644611 2 N s 430 -5.622645 16 N s 99 -4.720970 4 C py 14 -4.404926 1 O s 223 -4.262527 9 C s 195 4.104439 8 C px 97 4.038461 4 C s 41 -3.695873 2 N py Vector 209 Occ=0.000000D+00 E= 1.058535D+00 MO Center= -1.9D-01, 4.5D-01, 3.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.650285 5 C s 252 -11.873022 10 C s 430 10.765234 16 N s 194 -8.232808 8 C s 225 -5.768525 9 C py 97 -5.560284 4 C s 459 -5.319027 17 O s 99 -4.825690 4 C py 228 4.705536 9 C px 223 4.480904 9 C s Vector 210 Occ=0.000000D+00 E= 1.070901D+00 MO Center= 1.1D-01, -3.9D-02, -1.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.700750 5 C s 169 -7.205726 7 C s 281 -7.234545 11 C s 165 -5.658290 7 C s 130 5.149890 5 C s 224 4.969347 9 C px 43 -4.686159 2 N s 194 4.579753 8 C s 133 -4.471139 5 C pz 97 -4.440244 4 C s Vector 211 Occ=0.000000D+00 E= 1.082402D+00 MO Center= 7.8D-02, 1.3D-01, -2.8D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.354860 8 C s 426 -7.648236 16 N s 165 5.953304 7 C s 223 -4.868378 9 C s 196 4.826264 8 C py 169 4.438145 7 C s 126 -4.268325 5 C s 253 -4.229628 10 C px 431 -3.975154 16 N px 310 3.853597 12 N s Vector 212 Occ=0.000000D+00 E= 1.106501D+00 MO Center= 3.0D-01, 1.2D+00, 1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.284087 5 C s 224 11.229644 9 C px 194 10.495880 8 C s 169 -8.293387 7 C s 252 -7.867172 10 C s 426 -7.769665 16 N s 196 7.398614 8 C py 254 -6.064899 10 C py 430 -5.765874 16 N s 165 -5.496884 7 C s Vector 213 Occ=0.000000D+00 E= 1.116957D+00 MO Center= 2.1D-01, -1.1D-01, 1.9D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.935308 11 C s 97 -6.367243 4 C s 310 -6.146245 12 N s 253 5.666353 10 C px 194 -5.498947 8 C s 252 -5.422224 10 C s 43 5.251459 2 N s 223 5.093063 9 C s 430 -4.446695 16 N s 165 4.247062 7 C s Vector 214 Occ=0.000000D+00 E= 1.124577D+00 MO Center= 1.5D-01, 6.4D-02, 4.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.178750 5 C s 169 -7.744490 7 C s 194 -7.607036 8 C s 43 -6.839443 2 N s 99 -6.299168 4 C py 254 4.996988 10 C py 130 4.737512 5 C s 283 4.622645 11 C py 224 -4.224570 9 C px 282 3.793704 11 C px Vector 215 Occ=0.000000D+00 E= 1.144582D+00 MO Center= -4.2D-01, -4.5D-01, -3.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.168941 9 C s 252 -10.463907 10 C s 97 -8.998657 4 C s 126 -9.016889 5 C s 253 8.531163 10 C px 281 8.446704 11 C s 430 6.739468 16 N s 43 -5.558427 2 N s 132 -5.388133 5 C py 39 5.204230 2 N s Vector 216 Occ=0.000000D+00 E= 1.154197D+00 MO Center= 4.2D-01, -1.4D-01, 3.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.800157 8 C s 126 -11.054782 5 C s 97 10.127322 4 C s 281 -9.140672 11 C s 223 -7.308622 9 C s 253 -5.832620 10 C px 43 5.264528 2 N s 282 4.417685 11 C px 196 -4.205586 8 C py 225 4.073425 9 C py Vector 217 Occ=0.000000D+00 E= 1.161187D+00 MO Center= -4.2D-01, -4.0D-01, -4.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.575102 5 C s 310 8.920015 12 N s 252 -8.377999 10 C s 43 5.676161 2 N s 39 -5.598537 2 N s 196 5.430634 8 C py 253 -4.954639 10 C px 131 -4.408752 5 C px 99 -3.590738 4 C py 224 3.516760 9 C px Vector 218 Occ=0.000000D+00 E= 1.172702D+00 MO Center= -3.4D-01, -9.9D-02, -3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.196340 5 C s 169 4.996312 7 C s 426 -4.787392 16 N s 224 -4.413660 9 C px 194 -4.128729 8 C s 195 -3.629868 8 C px 310 -3.475729 12 N s 368 2.694046 14 O s 200 2.586286 8 C py 287 -2.491140 11 C py Vector 219 Occ=0.000000D+00 E= 1.175338D+00 MO Center= 1.6D+00, -2.5D-01, 4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.938665 10 C s 343 -4.816653 13 O s 430 -4.642232 16 N s 311 3.442287 12 N px 314 3.370003 12 N s 281 -3.272906 11 C s 372 -3.240578 14 O s 310 2.902980 12 N s 286 2.731701 11 C px 488 2.480773 18 O s Vector 220 Occ=0.000000D+00 E= 1.185970D+00 MO Center= -3.0D-01, 3.0D-01, -4.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.186227 9 C s 252 -11.643053 10 C s 281 11.149967 11 C s 126 10.907043 5 C s 97 -9.490633 4 C s 165 8.546747 7 C s 253 7.689883 10 C px 225 -7.433029 9 C py 196 7.176169 8 C py 169 6.748473 7 C s Vector 221 Occ=0.000000D+00 E= 1.188041D+00 MO Center= -4.8D-01, -3.0D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.023810 16 N s 39 5.798086 2 N s 165 4.746382 7 C s 195 4.481325 8 C px 401 -4.281602 15 O s 127 -4.196198 5 C px 126 -4.087025 5 C s 14 -3.552677 1 O s 43 3.562489 2 N s 196 -3.437887 8 C py Vector 222 Occ=0.000000D+00 E= 1.192984D+00 MO Center= -6.5D-01, 1.1D+00, -5.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.105177 5 C s 97 -8.241313 4 C s 426 -7.811877 16 N s 459 6.922139 17 O s 281 4.887880 11 C s 99 -4.489347 4 C py 430 -4.508547 16 N s 127 4.357606 5 C px 196 4.370021 8 C py 252 -4.059257 10 C s Vector 223 Occ=0.000000D+00 E= 1.199243D+00 MO Center= -1.7D-02, -1.6D+00, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.324935 7 C s 165 5.046768 7 C s 194 -4.405271 8 C s 281 3.802698 11 C s 223 3.684733 9 C s 310 -3.525693 12 N s 430 -3.352324 16 N s 343 3.265824 13 O s 43 3.210878 2 N s 126 -3.095464 5 C s Vector 224 Occ=0.000000D+00 E= 1.205912D+00 MO Center= -1.6D-01, -1.9D-02, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.647645 11 C s 252 7.563422 10 C s 223 -6.741598 9 C s 253 -5.322491 10 C px 194 5.072414 8 C s 283 -3.842742 11 C py 39 3.377995 2 N s 43 3.358848 2 N s 225 3.241997 9 C py 103 2.906661 4 C py Vector 225 Occ=0.000000D+00 E= 1.210047D+00 MO Center= 6.7D-01, -1.3D+00, 8.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.917215 5 C s 97 -5.574357 4 C s 165 -3.737803 7 C s 43 -3.341903 2 N s 194 2.966009 8 C s 223 -2.724805 9 C s 257 2.729358 10 C px 169 -2.680293 7 C s 228 -2.498735 9 C px 286 -2.458790 11 C px Vector 226 Occ=0.000000D+00 E= 1.214287D+00 MO Center= 7.1D-02, 1.0D-01, 1.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.594644 7 C s 39 -6.256087 2 N s 426 5.802240 16 N s 165 5.477949 7 C s 99 -5.018970 4 C py 132 4.961806 5 C py 223 4.883273 9 C s 130 -4.391876 5 C s 281 4.336055 11 C s 133 4.242387 5 C pz Vector 227 Occ=0.000000D+00 E= 1.226887D+00 MO Center= -5.5D-01, -8.9D-01, -4.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.993977 2 N s 72 -8.010501 3 O s 39 6.472203 2 N s 165 -6.077420 7 C s 281 5.792089 11 C s 103 5.443955 4 C py 194 -5.246380 8 C s 287 -4.994737 11 C py 314 4.479421 12 N s 14 -4.066871 1 O s Vector 228 Occ=0.000000D+00 E= 1.228912D+00 MO Center= 3.2D-01, 1.3D+00, 3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.698054 9 C s 252 -6.027149 10 C s 194 -5.224487 8 C s 253 4.818241 10 C px 126 4.541830 5 C s 310 -4.128781 12 N s 97 -4.084296 4 C s 225 -3.917236 9 C py 201 -3.424233 8 C pz 200 2.704824 8 C py Vector 229 Occ=0.000000D+00 E= 1.232249D+00 MO Center= 1.1D+00, 3.5D-01, 2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.190714 7 C s 372 -5.183845 14 O s 169 4.391155 7 C s 194 3.773145 8 C s 316 -3.754098 12 N py 312 -3.574417 12 N py 126 -3.284241 5 C s 426 -3.288074 16 N s 310 3.254959 12 N s 14 3.113714 1 O s Vector 230 Occ=0.000000D+00 E= 1.238887D+00 MO Center= -7.6D-02, 8.3D-01, 1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 12.015671 16 N s 314 6.788243 12 N s 169 5.889801 7 C s 488 -5.560552 18 O s 200 -5.438475 8 C py 281 4.797523 11 C s 343 -4.387501 13 O s 459 -4.384931 17 O s 130 -4.007720 5 C s 133 4.019704 5 C pz Vector 231 Occ=0.000000D+00 E= 1.241511D+00 MO Center= 6.1D-01, 4.7D-01, 3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 16.240039 10 C s 281 -10.825626 11 C s 283 -6.624659 11 C py 253 -6.340964 10 C px 39 6.165716 2 N s 225 4.935030 9 C py 99 4.781340 4 C py 546 -4.336907 23 H s 195 -4.174723 8 C px 169 3.876410 7 C s Vector 232 Occ=0.000000D+00 E= 1.249258D+00 MO Center= 6.9D-02, 2.3D-01, 8.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.336338 5 C s 281 6.787369 11 C s 97 -6.081950 4 C s 194 -5.512228 8 C s 99 -4.598829 4 C py 223 4.371402 9 C s 253 4.313969 10 C px 426 4.289977 16 N s 310 -4.088433 12 N s 132 3.460128 5 C py Vector 233 Occ=0.000000D+00 E= 1.257928D+00 MO Center= -6.6D-01, -4.5D-01, -2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.679882 8 C s 14 6.987137 1 O s 43 -6.981724 2 N s 281 -6.436853 11 C s 97 6.386275 4 C s 126 -5.487944 5 C s 252 -5.176128 10 C s 310 5.194399 12 N s 314 4.836320 12 N s 372 -4.788926 14 O s Vector 234 Occ=0.000000D+00 E= 1.260593D+00 MO Center= 2.2D-01, 2.1D-01, -5.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.407631 9 C s 194 -11.990182 8 C s 169 -7.412727 7 C s 97 -5.718509 4 C s 126 5.666030 5 C s 253 5.373079 10 C px 310 -5.342718 12 N s 459 -5.277444 17 O s 372 -5.143272 14 O s 165 -5.048273 7 C s Vector 235 Occ=0.000000D+00 E= 1.265037D+00 MO Center= 7.5D-01, -8.5D-03, 8.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.423977 8 C s 372 -7.787908 14 O s 314 7.724903 12 N s 43 -6.908310 2 N s 223 -6.108960 9 C s 72 5.010950 3 O s 310 4.921552 12 N s 426 -3.992855 16 N s 224 3.766971 9 C px 257 -3.505378 10 C px Vector 236 Occ=0.000000D+00 E= 1.269547D+00 MO Center= -6.2D-01, 5.4D-01, 7.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -8.808574 18 O s 72 8.470328 3 O s 431 -6.294408 16 N px 44 5.957956 2 N px 223 5.840113 9 C s 169 -5.738070 7 C s 343 -5.085319 13 O s 316 4.977246 12 N py 372 4.941657 14 O s 14 -4.840213 1 O s Vector 237 Occ=0.000000D+00 E= 1.283264D+00 MO Center= -3.6D-01, -6.6D-01, -3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.969847 10 C s 430 7.207784 16 N s 169 6.639771 7 C s 223 -6.609862 9 C s 97 -6.179916 4 C s 488 -5.665864 18 O s 195 5.552146 8 C px 130 -5.372281 5 C s 426 5.191912 16 N s 199 5.154034 8 C px Vector 238 Occ=0.000000D+00 E= 1.288381D+00 MO Center= -4.5D-01, -5.2D-01, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.654668 2 N s 459 8.332278 17 O s 39 7.993095 2 N s 14 -7.800677 1 O s 488 -7.287030 18 O s 372 -7.001003 14 O s 126 -6.732323 5 C s 169 6.483327 7 C s 431 -6.427128 16 N px 281 -6.246991 11 C s Vector 239 Occ=0.000000D+00 E= 1.290824D+00 MO Center= -6.7D-02, -4.3D-01, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.325664 5 C s 314 6.855582 12 N s 459 6.496284 17 O s 372 -6.422889 14 O s 43 -6.175760 2 N s 97 -5.208365 4 C s 194 -5.152156 8 C s 432 -4.851801 16 N py 252 4.779087 10 C s 131 -4.446005 5 C px Vector 240 Occ=0.000000D+00 E= 1.299041D+00 MO Center= -1.8D-01, -2.5D-01, -8.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.141565 12 N s 169 9.418754 7 C s 72 8.200155 3 O s 343 -7.751174 13 O s 97 6.713016 4 C s 281 -6.347652 11 C s 488 5.650781 18 O s 44 5.611547 2 N px 14 -5.535012 1 O s 310 5.148575 12 N s Vector 241 Occ=0.000000D+00 E= 1.302640D+00 MO Center= -5.7D-01, -6.9D-01, -6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.030657 5 C s 165 -9.566509 7 C s 169 -8.591916 7 C s 314 -6.729373 12 N s 43 6.246516 2 N s 343 6.039913 13 O s 133 -4.329323 5 C pz 257 4.017149 10 C px 130 3.930565 5 C s 103 3.662287 4 C py Vector 242 Occ=0.000000D+00 E= 1.311875D+00 MO Center= 1.7D-01, 3.9D-01, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.496521 8 C s 281 -9.205594 11 C s 343 8.059762 13 O s 223 -7.628963 9 C s 252 6.082096 10 C s 314 -4.638689 12 N s 283 -4.382567 11 C py 316 -4.358428 12 N py 195 4.215653 8 C px 224 3.788481 9 C px Vector 243 Occ=0.000000D+00 E= 1.318121D+00 MO Center= -1.1D+00, 6.4D-01, -2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.339748 17 O s 488 -7.950896 18 O s 223 -7.424510 9 C s 126 -7.097978 5 C s 314 6.367675 12 N s 430 -6.356314 16 N s 194 5.127116 8 C s 397 5.099716 15 O s 97 4.888062 4 C s 254 4.808842 10 C py Vector 244 Occ=0.000000D+00 E= 1.334114D+00 MO Center= 1.3D-01, 2.1D-01, -5.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 21.341812 11 C s 169 12.751612 7 C s 252 -8.549247 10 C s 72 7.617573 3 O s 343 7.615483 13 O s 314 -7.127665 12 N s 430 6.965272 16 N s 133 6.780830 5 C pz 223 -6.678717 9 C s 253 6.234132 10 C px Vector 245 Occ=0.000000D+00 E= 1.338980D+00 MO Center= 3.3D-01, 4.6D-02, 9.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 20.106453 4 C s 254 13.452436 10 C py 43 -10.761519 2 N s 282 10.089785 11 C px 224 -9.205567 9 C px 194 -8.231611 8 C s 223 -7.889064 9 C s 225 6.102656 9 C py 98 5.816412 4 C px 14 5.694216 1 O s Vector 246 Occ=0.000000D+00 E= 1.340943D+00 MO Center= -4.1D-01, -4.9D-01, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.039452 7 C s 43 9.709806 2 N s 14 -9.583058 1 O s 133 7.326049 5 C pz 252 -7.056427 10 C s 130 -6.106362 5 C s 314 5.881932 12 N s 223 5.340698 9 C s 72 4.904606 3 O s 97 4.864558 4 C s Vector 247 Occ=0.000000D+00 E= 1.354428D+00 MO Center= 4.7D-02, 2.9D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 13.655908 16 N s 223 -12.113434 9 C s 488 -9.823750 18 O s 126 8.609272 5 C s 372 -7.139909 14 O s 252 -6.920604 10 C s 195 6.402674 8 C px 281 5.920133 11 C s 316 -5.679795 12 N py 455 5.492067 17 O s Vector 248 Occ=0.000000D+00 E= 1.356589D+00 MO Center= -6.3D-01, -1.2D+00, -3.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.195650 2 N s 430 8.814497 16 N s 126 -8.254088 5 C s 68 7.228965 3 O s 14 -6.996926 1 O s 372 -6.492600 14 O s 459 -6.031605 17 O s 103 5.771765 4 C py 314 5.370272 12 N s 281 -5.035791 11 C s Vector 249 Occ=0.000000D+00 E= 1.368463D+00 MO Center= 5.9D-01, 1.7D-01, 3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.490819 1 O s 430 7.860288 16 N s 459 -7.401184 17 O s 98 6.765808 4 C px 252 -6.728185 10 C s 282 6.650945 11 C px 126 6.430671 5 C s 372 -6.344743 14 O s 314 6.184186 12 N s 195 -5.340658 8 C px Vector 250 Occ=0.000000D+00 E= 1.376949D+00 MO Center= -4.5D-01, 1.4D+00, 3.3D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.870760 16 N s 459 -12.111340 17 O s 169 10.750015 7 C s 43 8.712597 2 N s 126 -7.382031 5 C s 484 7.054913 18 O s 432 6.815214 16 N py 200 -6.666108 8 C py 199 6.510180 8 C px 130 -5.892426 5 C s Vector 251 Occ=0.000000D+00 E= 1.378625D+00 MO Center= 3.5D-01, 1.2D-02, 2.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.951373 11 C s 314 -9.177335 12 N s 43 -8.499231 2 N s 343 8.469998 13 O s 72 7.747838 3 O s 98 -7.170698 4 C px 97 -6.722058 4 C s 225 5.963534 9 C py 257 5.351027 10 C px 252 5.176696 10 C s Vector 252 Occ=0.000000D+00 E= 1.386093D+00 MO Center= -1.9D-01, -7.0D-01, -1.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.332015 4 C s 223 -10.133034 9 C s 281 -9.326280 11 C s 282 9.058342 11 C px 14 7.711592 1 O s 254 7.569708 10 C py 252 -7.303550 10 C s 430 -7.288741 16 N s 98 7.082701 4 C px 459 6.704527 17 O s Vector 253 Occ=0.000000D+00 E= 1.393807D+00 MO Center= 6.3D-01, 4.7D-01, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.556990 12 N s 343 -11.231716 13 O s 223 -7.956257 9 C s 339 6.972264 13 O s 488 -6.964548 18 O s 257 -5.582614 10 C px 430 5.528829 16 N s 316 4.747706 12 N py 254 -4.597246 10 C py 281 -4.346309 11 C s Vector 254 Occ=0.000000D+00 E= 1.404264D+00 MO Center= 1.2D-02, 6.1D-01, -2.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.438072 7 C s 314 -12.995156 12 N s 372 12.248737 14 O s 97 12.151965 4 C s 194 11.962999 8 C s 281 -10.256811 11 C s 126 -8.551620 5 C s 252 8.217005 10 C s 133 7.065805 5 C pz 257 7.052748 10 C px Vector 255 Occ=0.000000D+00 E= 1.411265D+00 MO Center= -5.3D-01, 2.7D-01, -3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 10.009309 17 O s 225 -7.831409 9 C py 223 7.744425 9 C s 126 7.355509 5 C s 72 7.133633 3 O s 132 -7.054576 5 C py 14 -6.728260 1 O s 44 6.604753 2 N px 252 -6.514496 10 C s 314 -5.549087 12 N s Vector 256 Occ=0.000000D+00 E= 1.422313D+00 MO Center= -5.2D-01, -3.7D-02, -3.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.564096 18 O s 223 9.275112 9 C s 43 -9.191457 2 N s 97 8.921334 4 C s 459 -8.300790 17 O s 431 7.797374 16 N px 169 -6.458180 7 C s 165 -6.399507 7 C s 372 6.179272 14 O s 316 5.890267 12 N py Vector 257 Occ=0.000000D+00 E= 1.428614D+00 MO Center= -4.3D-01, -3.1D-02, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -17.739308 4 C s 43 16.653583 2 N s 488 10.054957 18 O s 126 8.322872 5 C s 397 7.826072 15 O s 14 -7.785649 1 O s 430 -7.439865 16 N s 225 -6.219120 9 C py 431 5.605348 16 N px 103 5.570668 4 C py Vector 258 Occ=0.000000D+00 E= 1.433209D+00 MO Center= -3.9D-01, -1.3D-01, -3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.988965 2 N s 459 10.657859 17 O s 72 -9.764188 3 O s 488 -7.207203 18 O s 431 -5.830058 16 N px 68 5.538479 3 O s 430 -5.220145 16 N s 44 -5.061992 2 N px 455 -4.717248 17 O s 281 -4.693714 11 C s Vector 259 Occ=0.000000D+00 E= 1.437130D+00 MO Center= -3.4D-01, -6.9D-01, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.062921 5 C s 194 -15.794387 8 C s 72 -11.538048 3 O s 314 -10.398338 12 N s 14 10.324130 1 O s 44 -8.927500 2 N px 257 6.825320 10 C px 97 -6.527240 4 C s 165 6.255495 7 C s 430 6.200503 16 N s Vector 260 Occ=0.000000D+00 E= 1.442648D+00 MO Center= -9.4D-01, -2.3D-01, -5.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.986259 16 N s 281 -11.497411 11 C s 72 9.582885 3 O s 488 -9.542009 18 O s 44 7.770957 2 N px 169 7.298557 7 C s 254 -6.358240 10 C py 43 -5.399346 2 N s 194 -5.399430 8 C s 165 5.268218 7 C s Vector 261 Occ=0.000000D+00 E= 1.449151D+00 MO Center= 3.5D-01, -8.5D-02, 5.4D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 11.255523 10 C py 281 8.224354 11 C s 194 -6.835688 8 C s 14 5.745277 1 O s 430 5.621223 16 N s 283 4.599347 11 C py 224 -3.969496 9 C px 72 -3.786826 3 O s 397 3.455814 15 O s 44 -3.430950 2 N px Vector 262 Occ=0.000000D+00 E= 1.454256D+00 MO Center= 5.7D-01, -1.5D-01, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 14.521756 14 O s 316 13.186334 12 N py 281 12.702369 11 C s 343 -11.420208 13 O s 223 -8.301023 9 C s 430 7.661130 16 N s 194 7.323199 8 C s 488 -7.063631 18 O s 368 -6.513864 14 O s 14 6.146884 1 O s Vector 263 Occ=0.000000D+00 E= 1.463540D+00 MO Center= -3.8D-01, -7.3D-02, -7.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.235170 7 C s 97 15.598703 4 C s 126 -14.114610 5 C s 194 13.733188 8 C s 165 11.488281 7 C s 130 -10.552841 5 C s 133 10.556953 5 C pz 314 10.194245 12 N s 372 -7.106507 14 O s 225 6.542326 9 C py Vector 264 Occ=0.000000D+00 E= 1.476491D+00 MO Center= 7.4D-01, 6.5D-02, 5.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 -12.393504 12 N py 194 12.088283 8 C s 343 11.966522 13 O s 430 -10.977073 16 N s 254 -8.975627 10 C py 223 8.436168 9 C s 372 -7.997743 14 O s 165 -7.388752 7 C s 72 -7.116560 3 O s 286 -6.964077 11 C px Vector 265 Occ=0.000000D+00 E= 1.486854D+00 MO Center= 1.4D-02, -4.7D-01, -3.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.874860 4 C s 281 -11.384857 11 C s 126 -10.405402 5 C s 194 9.727986 8 C s 169 -8.725896 7 C s 165 -7.021049 7 C s 223 -6.828151 9 C s 314 6.701817 12 N s 282 6.571310 11 C px 195 5.956954 8 C px Vector 266 Occ=0.000000D+00 E= 1.492954D+00 MO Center= 2.7D-01, 2.5D-01, 4.0D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.699138 9 C s 97 -7.187269 4 C s 194 -7.183457 8 C s 165 6.224005 7 C s 252 -5.331792 10 C s 225 -4.999443 9 C py 372 -4.980595 14 O s 397 4.587024 15 O s 368 4.310406 14 O s 430 4.315231 16 N s Vector 267 Occ=0.000000D+00 E= 1.496596D+00 MO Center= -3.3D-01, 1.3D-01, -7.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.118886 5 C s 223 6.617206 9 C s 254 -6.551266 10 C py 169 -6.112321 7 C s 281 -6.087956 11 C s 97 -5.561522 4 C s 224 4.602493 9 C px 196 4.364509 8 C py 426 -4.340435 16 N s 133 -4.131139 5 C pz Vector 268 Occ=0.000000D+00 E= 1.506688D+00 MO Center= -1.5D-01, -7.9D-01, -3.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.299021 5 C s 282 12.192783 11 C px 98 12.052640 4 C px 254 9.722766 10 C py 223 -9.266738 9 C s 281 -8.154403 11 C s 97 8.012581 4 C s 10 6.621174 1 O s 14 -6.577279 1 O s 100 6.264909 4 C pz Vector 269 Occ=0.000000D+00 E= 1.510509D+00 MO Center= -2.1D-01, 1.8D-01, -2.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 19.008983 10 C s 97 18.386281 4 C s 126 -17.899443 5 C s 281 -11.161717 11 C s 430 9.449262 16 N s 127 -7.931845 5 C px 459 -7.405109 17 O s 223 -7.019576 9 C s 225 6.539358 9 C py 253 -6.183301 10 C px Vector 270 Occ=0.000000D+00 E= 1.516832D+00 MO Center= 1.1D-01, -9.2D-01, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -11.272193 7 C s 72 10.867028 3 O s 44 9.476657 2 N px 43 -9.428657 2 N s 102 -8.579793 4 C px 165 -8.359398 7 C s 126 8.069710 5 C s 343 -7.845399 13 O s 316 7.437985 12 N py 254 7.078916 10 C py Vector 271 Occ=0.000000D+00 E= 1.526287D+00 MO Center= -1.5D-01, -4.6D-02, -8.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.953856 7 C s 430 8.573646 16 N s 459 -8.329883 17 O s 14 -5.846130 1 O s 43 5.389778 2 N s 432 5.271670 16 N py 194 -5.006456 8 C s 165 4.913937 7 C s 200 -4.612571 8 C py 130 -4.588079 5 C s Vector 272 Occ=0.000000D+00 E= 1.535105D+00 MO Center= -1.2D-01, 1.4D+00, 1.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 27.438334 9 C s 252 -19.629293 10 C s 281 11.157670 11 C s 194 -9.172479 8 C s 546 9.044158 23 H s 401 -7.914203 15 O s 488 -7.709873 18 O s 253 7.474542 10 C px 195 -7.188019 8 C px 455 -5.903250 17 O s Vector 273 Occ=0.000000D+00 E= 1.543976D+00 MO Center= -5.7D-01, 2.0D-01, -7.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 20.601866 5 C s 195 9.527749 8 C px 224 7.578581 9 C px 98 7.159769 4 C px 99 -6.673896 4 C py 223 -6.306728 9 C s 14 -6.066225 1 O s 43 6.024370 2 N s 281 -6.039034 11 C s 197 5.445816 8 C pz Vector 274 Occ=0.000000D+00 E= 1.547916D+00 MO Center= -1.1D-01, -2.5D-01, 4.0D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 22.490509 10 C s 281 -17.612833 11 C s 126 -16.898277 5 C s 97 16.318384 4 C s 283 -7.222708 11 C py 169 7.027707 7 C s 98 6.913400 4 C px 196 -6.409250 8 C py 195 -5.901764 8 C px 484 5.760100 18 O s Vector 275 Occ=0.000000D+00 E= 1.584977D+00 MO Center= -4.1D-01, 4.8D-01, -2.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -16.419007 9 C s 126 15.029618 5 C s 97 -12.907083 4 C s 194 11.313484 8 C s 281 9.819466 11 C s 99 -8.190119 4 C py 430 -7.179472 16 N s 195 5.954030 8 C px 283 5.365749 11 C py 129 4.890523 5 C pz Vector 276 Occ=0.000000D+00 E= 1.591090D+00 MO Center= -2.5D-01, -2.9D-01, -4.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -14.942778 11 C s 97 14.836177 4 C s 194 10.668962 8 C s 223 -10.579911 9 C s 252 7.357946 10 C s 98 6.420000 4 C px 282 6.126835 11 C px 195 4.808980 8 C px 169 -4.500569 7 C s 165 -4.435704 7 C s Vector 277 Occ=0.000000D+00 E= 1.593366D+00 MO Center= 2.8D-01, -2.0D-01, 1.9D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 24.778948 11 C s 252 -17.670519 10 C s 165 -10.418643 7 C s 254 9.298236 10 C py 283 7.668837 11 C py 169 -7.228287 7 C s 430 -6.730485 16 N s 97 -6.429005 4 C s 194 5.602065 8 C s 39 -4.783758 2 N s Vector 278 Occ=0.000000D+00 E= 1.602314D+00 MO Center= -4.7D-01, 1.7D-01, -3.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 25.198015 9 C s 126 23.790975 5 C s 194 -21.890069 8 C s 252 -20.160212 10 C s 169 -13.201854 7 C s 225 -10.865924 9 C py 43 -9.305550 2 N s 196 7.676699 8 C py 130 7.039645 5 C s 397 6.817236 15 O s Vector 279 Occ=0.000000D+00 E= 1.612051D+00 MO Center= 1.2D-01, 5.2D-01, 6.8D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 16.344689 8 C s 223 -16.331455 9 C s 126 -12.326063 5 C s 252 9.086427 10 C s 165 -7.772309 7 C s 169 -7.243314 7 C s 224 6.273421 9 C px 195 6.057163 8 C px 397 -5.821186 15 O s 225 5.657512 9 C py Vector 280 Occ=0.000000D+00 E= 1.620894D+00 MO Center= -6.2D-01, 5.6D-01, -5.9D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.130254 11 C s 169 -11.706646 7 C s 126 10.272455 5 C s 252 -8.991994 10 C s 194 -8.641688 8 C s 97 -8.587742 4 C s 130 7.516412 5 C s 133 -5.059241 5 C pz 99 -4.465216 4 C py 165 -4.279398 7 C s Vector 281 Occ=0.000000D+00 E= 1.625422D+00 MO Center= -7.3D-01, -6.5D-01, -5.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.825322 5 C s 223 -7.994072 9 C s 99 -7.628328 4 C py 283 6.217808 11 C py 254 6.059117 10 C py 252 -5.936186 10 C s 165 5.710290 7 C s 39 -5.255402 2 N s 129 4.978676 5 C pz 195 4.914867 8 C px Vector 282 Occ=0.000000D+00 E= 1.637125D+00 MO Center= -5.0D-01, -3.6D-01, -3.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.499058 5 C s 430 -6.302968 16 N s 196 5.992702 8 C py 169 -5.251285 7 C s 426 -5.159406 16 N s 225 -4.643056 9 C py 127 4.545287 5 C px 130 4.437001 5 C s 281 -4.182840 11 C s 165 -4.129068 7 C s Vector 283 Occ=0.000000D+00 E= 1.643601D+00 MO Center= -1.8D-01, -5.0D-01, -4.9D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.169127 5 C s 194 -13.239567 8 C s 223 10.936232 9 C s 252 -8.679953 10 C s 196 7.503568 8 C py 225 -5.897224 9 C py 426 -4.677153 16 N s 169 4.342536 7 C s 397 4.339291 15 O s 99 -4.283090 4 C py Vector 284 Occ=0.000000D+00 E= 1.660029D+00 MO Center= -7.5D-01, -1.2D-01, -5.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.945251 5 C s 281 10.768594 11 C s 252 -10.170443 10 C s 169 8.683275 7 C s 194 -6.366470 8 C s 196 5.839392 8 C py 165 5.340866 7 C s 130 -4.956198 5 C s 314 4.201591 12 N s 128 4.038037 5 C py Vector 285 Occ=0.000000D+00 E= 1.668281D+00 MO Center= 1.6D+00, 3.7D-02, 4.6D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.948194 5 C s 128 4.848333 5 C py 223 -4.107683 9 C s 97 3.760242 4 C s 484 -3.297951 18 O s 196 3.255824 8 C py 43 -3.195866 2 N s 195 3.186996 8 C px 455 2.900740 17 O s 98 -2.549373 4 C px Vector 286 Occ=0.000000D+00 E= 1.678297D+00 MO Center= 1.6D-01, 1.3D-01, -2.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.015455 4 C s 126 -7.170853 5 C s 43 -5.981062 2 N s 224 -5.786835 9 C px 195 -5.209646 8 C px 129 -5.155189 5 C pz 98 -4.941925 4 C px 128 3.246478 5 C py 430 -3.229922 16 N s 93 -3.037151 4 C s Vector 287 Occ=0.000000D+00 E= 1.684847D+00 MO Center= -3.0D-01, -9.0D-02, -3.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.068210 11 C s 223 -6.325703 9 C s 254 5.831925 10 C py 426 5.320034 16 N s 126 -5.053722 5 C s 39 -4.637240 2 N s 165 -4.519740 7 C s 430 4.540064 16 N s 252 4.433479 10 C s 196 -4.370766 8 C py Vector 288 Occ=0.000000D+00 E= 1.693704D+00 MO Center= -1.8D-01, 2.4D-01, -4.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.548909 5 C s 281 -7.682530 11 C s 165 -5.332630 7 C s 426 -4.837342 16 N s 122 -4.779189 5 C s 169 -4.795232 7 C s 310 4.253587 12 N s 196 3.990037 8 C py 430 3.832454 16 N s 145 -3.782464 5 C dzz Vector 289 Occ=0.000000D+00 E= 1.715717D+00 MO Center= -9.5D-01, -1.2D-01, -5.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.408051 8 C s 281 -8.826098 11 C s 97 7.600544 4 C s 426 -6.722014 16 N s 126 6.528311 5 C s 225 -4.667303 9 C py 98 4.501371 4 C px 252 4.244898 10 C s 196 3.761440 8 C py 43 -3.667070 2 N s Vector 290 Occ=0.000000D+00 E= 1.722719D+00 MO Center= -3.3D-01, -6.2D-01, -3.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.744015 9 C s 281 9.198478 11 C s 126 -8.626997 5 C s 252 -7.907018 10 C s 225 -7.559573 9 C py 426 -7.194310 16 N s 169 4.932346 7 C s 196 4.910735 8 C py 194 -4.650598 8 C s 195 -4.307941 8 C px Vector 291 Occ=0.000000D+00 E= 1.728151D+00 MO Center= -1.9D-01, -1.0D+00, -1.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.232948 5 C s 194 -14.422825 8 C s 223 11.280168 9 C s 97 -9.307948 4 C s 39 8.112406 2 N s 281 7.991733 11 C s 252 -6.155940 10 C s 310 -5.670313 12 N s 253 4.993004 10 C px 224 -4.771987 9 C px Vector 292 Occ=0.000000D+00 E= 1.746497D+00 MO Center= 3.7D-01, -6.4D-01, -1.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.090741 9 C s 194 -9.324589 8 C s 310 -8.586956 12 N s 253 7.071265 10 C px 224 -6.575272 9 C px 126 -6.440569 5 C s 195 -5.638532 8 C px 225 -4.648286 9 C py 43 -4.598911 2 N s 397 4.195358 15 O s Vector 293 Occ=0.000000D+00 E= 1.762357D+00 MO Center= -9.9D-01, -6.0D-02, -6.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 13.794558 10 C s 223 -9.923945 9 C s 225 7.908061 9 C py 194 7.619559 8 C s 98 -7.103716 4 C px 283 -6.828632 11 C py 397 -6.183571 15 O s 253 -5.986925 10 C px 99 5.354864 4 C py 196 -5.145663 8 C py Vector 294 Occ=0.000000D+00 E= 1.776700D+00 MO Center= -7.7D-01, -6.3D-02, -7.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 -7.361885 10 C py 225 -7.241195 9 C py 196 6.833365 8 C py 126 5.715007 5 C s 224 5.363133 9 C px 282 -5.248406 11 C px 223 4.855409 9 C s 98 -4.385950 4 C px 194 -4.147346 8 C s 197 4.025895 8 C pz Vector 295 Occ=0.000000D+00 E= 1.792586D+00 MO Center= 1.4D-01, 9.6D-01, 1.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.162585 4 C s 196 8.010295 8 C py 169 -7.704242 7 C s 281 -7.666336 11 C s 427 -6.497687 16 N px 430 -5.310659 16 N s 484 -4.801304 18 O s 225 -4.370987 9 C py 165 -4.249650 7 C s 130 4.200683 5 C s Vector 296 Occ=0.000000D+00 E= 1.805273D+00 MO Center= -5.0D-01, 1.2D-01, -3.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 22.123081 5 C s 122 -7.139102 5 C s 140 -5.113523 5 C dxx 127 4.908485 5 C px 281 -4.656679 11 C s 224 4.451659 9 C px 39 -4.308904 2 N s 145 -3.997771 5 C dzz 196 3.927364 8 C py 165 -3.713298 7 C s Vector 297 Occ=0.000000D+00 E= 1.821070D+00 MO Center= 3.0D-01, -2.2D-01, -5.0D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.810628 11 C s 310 -7.231480 12 N s 224 -5.810614 9 C px 253 5.682673 10 C px 195 -5.559489 8 C px 196 -4.800307 8 C py 126 4.702861 5 C s 39 -4.602269 2 N s 223 4.508846 9 C s 99 -4.364730 4 C py Vector 298 Occ=0.000000D+00 E= 1.826244D+00 MO Center= 8.3D-01, -2.1D-01, 1.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.185805 10 C s 165 -3.375627 7 C s 131 -3.257452 5 C px 126 -3.156857 5 C s 97 3.083408 4 C s 98 -2.752034 4 C px 282 -2.278341 11 C px 254 -2.201190 10 C py 546 2.060420 23 H s 41 -1.979074 2 N py Vector 299 Occ=0.000000D+00 E= 1.846349D+00 MO Center= -3.3D-01, 3.0D-01, -1.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.419491 9 C s 426 -7.968256 16 N s 195 -6.060604 8 C px 97 -5.853211 4 C s 225 -4.802687 9 C py 196 4.361800 8 C py 310 -4.353561 12 N s 428 3.788090 16 N py 126 3.726830 5 C s 397 3.464659 15 O s Vector 300 Occ=0.000000D+00 E= 1.857451D+00 MO Center= -1.1D+00, -5.6D-02, -1.1D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 15.115824 7 C s 126 -12.708536 5 C s 161 -7.464986 7 C s 223 6.008218 9 C s 182 -5.492544 7 C dyy 179 -4.842329 7 C dxx 122 4.748990 5 C s 102 4.190622 4 C px 168 4.114186 7 C pz 143 3.933595 5 C dyy Vector 301 Occ=0.000000D+00 E= 1.868456D+00 MO Center= -6.6D-01, 1.0D-01, -2.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.444303 10 C s 126 5.809005 5 C s 223 -5.570269 9 C s 225 5.015739 9 C py 97 3.742983 4 C s 281 -3.380972 11 C s 122 -3.261991 5 C s 196 -3.061140 8 C py 397 -2.925384 15 O s 140 -2.756390 5 C dxx Vector 302 Occ=0.000000D+00 E= 1.894864D+00 MO Center= 3.7D-01, -3.5D-01, 2.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.709299 9 C s 126 6.554586 5 C s 281 5.496493 11 C s 253 5.225000 10 C px 426 -4.500600 16 N s 196 4.354575 8 C py 310 -4.339159 12 N s 195 -4.172891 8 C px 311 4.018498 12 N px 428 3.824668 16 N py Vector 303 Occ=0.000000D+00 E= 1.919525D+00 MO Center= -1.1D+00, -3.8D-01, -7.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.791941 5 C s 223 9.341115 9 C s 194 -8.521626 8 C s 281 7.918974 11 C s 252 -7.198586 10 C s 253 5.751602 10 C px 165 -5.649610 7 C s 97 -5.393826 4 C s 225 -4.288898 9 C py 161 3.886649 7 C s Vector 304 Occ=0.000000D+00 E= 1.951332D+00 MO Center= -1.8D-02, -1.3D+00, -1.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 12.217359 10 C px 310 -10.682172 12 N s 194 -10.595680 8 C s 223 10.212604 9 C s 126 8.966737 5 C s 97 -7.915150 4 C s 39 7.786446 2 N s 99 7.581794 4 C py 225 -7.161551 9 C py 252 -5.969070 10 C s Vector 305 Occ=0.000000D+00 E= 1.968015D+00 MO Center= 4.4D-01, -1.6D-01, 1.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.757498 5 C s 165 -4.593187 7 C s 310 -4.521380 12 N s 122 -4.185569 5 C s 43 4.093533 2 N s 97 -4.018647 4 C s 140 -3.981936 5 C dxx 430 3.817951 16 N s 39 -3.632396 2 N s 130 -3.361040 5 C s Vector 306 Occ=0.000000D+00 E= 1.982010D+00 MO Center= -1.9D-01, 5.4D-01, 4.0D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 10.946158 16 N s 196 -9.889414 8 C py 252 6.921240 10 C s 195 6.286264 8 C px 223 -6.311002 9 C s 428 -6.013422 16 N py 427 4.502650 16 N px 39 -4.293884 2 N s 225 4.236478 9 C py 281 -3.759634 11 C s Vector 307 Occ=0.000000D+00 E= 2.001693D+00 MO Center= 1.5D+00, -5.4D-01, 5.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.483649 9 C s 426 -5.999964 16 N s 254 -5.736426 10 C py 39 -5.543010 2 N s 312 5.350617 12 N py 310 -4.694224 12 N s 195 -4.605746 8 C px 368 3.877294 14 O s 41 -3.300690 2 N py 98 -3.110975 4 C px Vector 308 Occ=0.000000D+00 E= 2.023504D+00 MO Center= 1.6D-01, 2.0D-02, 6.7D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -11.051169 16 N s 281 10.199737 11 C s 310 -9.073322 12 N s 253 6.396658 10 C px 126 -5.434463 5 C s 196 4.336215 8 C py 98 -4.268142 4 C px 430 3.901730 16 N s 225 -3.849064 9 C py 128 3.774700 5 C py Vector 309 Occ=0.000000D+00 E= 2.031641D+00 MO Center= 5.2D-01, -9.4D-01, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.535311 2 N s 281 -9.138578 11 C s 223 8.425339 9 C s 426 -8.463695 16 N s 254 -7.414933 10 C py 126 5.847355 5 C s 310 5.856398 12 N s 43 -5.353581 2 N s 225 -5.314876 9 C py 196 5.019875 8 C py Vector 310 Occ=0.000000D+00 E= 2.048832D+00 MO Center= -9.5D-01, -7.9D-01, -2.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.375532 2 N s 426 -8.713625 16 N s 281 8.196406 11 C s 98 -6.147642 4 C px 196 5.256279 8 C py 99 5.183693 4 C py 97 -5.035092 4 C s 282 -4.880598 11 C px 43 -4.675668 2 N s 40 4.191352 2 N px Vector 311 Occ=0.000000D+00 E= 2.057010D+00 MO Center= 2.0D-01, -3.7D-01, 1.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 15.064735 12 N s 39 -12.505511 2 N s 426 -10.340730 16 N s 253 -6.004423 10 C px 97 5.915800 4 C s 43 5.089854 2 N s 195 -4.951289 8 C px 428 4.286233 16 N py 311 -4.017774 12 N px 98 -3.845855 4 C px Vector 312 Occ=0.000000D+00 E= 2.065025D+00 MO Center= -2.0D-01, 2.4D-02, 2.4D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.260241 9 C s 39 12.373696 2 N s 195 -10.328970 8 C px 43 -6.449076 2 N s 99 6.052627 4 C py 254 -5.600733 10 C py 310 -5.506082 12 N s 194 -4.761049 8 C s 224 -4.735431 9 C px 169 -3.995750 7 C s Vector 313 Occ=0.000000D+00 E= 2.082890D+00 MO Center= -1.3D+00, 7.7D-01, -3.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 13.968040 16 N s 194 -9.390132 8 C s 281 9.204038 11 C s 128 8.542921 5 C py 98 -8.455530 4 C px 430 -5.942359 16 N s 282 -5.217908 11 C px 310 -4.494073 12 N s 100 -4.134057 4 C pz 253 4.116168 10 C px Vector 314 Occ=0.000000D+00 E= 2.091499D+00 MO Center= 2.1D-01, 2.1D-01, 1.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.102987 11 C s 254 7.609575 10 C py 310 7.441878 12 N s 98 -6.686756 4 C px 39 -5.376133 2 N s 283 5.095354 11 C py 97 -4.744872 4 C s 196 -4.649105 8 C py 223 -4.251916 9 C s 99 -4.229937 4 C py Vector 315 Occ=0.000000D+00 E= 2.109649D+00 MO Center= 2.8D-02, 9.5D-01, 2.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.309723 11 C s 98 -5.801254 4 C px 169 -5.064587 7 C s 195 -4.928886 8 C px 254 4.666441 10 C py 224 -4.493060 9 C px 196 -3.855977 8 C py 126 -3.806132 5 C s 97 -3.581785 4 C s 253 3.505568 10 C px Vector 316 Occ=0.000000D+00 E= 2.118465D+00 MO Center= -4.3D-01, 1.1D+00, 5.6D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 7.504361 5 C py 401 5.495580 15 O s 546 -5.354196 23 H s 97 5.279953 4 C s 254 -4.963767 10 C py 225 -4.575096 9 C py 196 4.463324 8 C py 194 -4.171435 8 C s 281 -3.399261 11 C s 99 3.370183 4 C py Vector 317 Occ=0.000000D+00 E= 2.143906D+00 MO Center= 3.7D-01, 8.3D-01, 3.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.350344 12 N s 196 4.371378 8 C py 252 -3.952955 10 C s 225 -3.918362 9 C py 129 3.864688 5 C pz 314 -3.547903 12 N s 39 3.253537 2 N s 130 2.956204 5 C s 430 -2.850467 16 N s 97 -2.789753 4 C s Vector 318 Occ=0.000000D+00 E= 2.151596D+00 MO Center= -4.8D-01, 5.0D-01, -1.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.807745 5 C s 310 10.135442 12 N s 196 8.453985 8 C py 169 7.480431 7 C s 99 -6.544515 4 C py 281 -6.063379 11 C s 223 -5.363321 9 C s 127 5.167686 5 C px 253 -5.020266 10 C px 426 -4.908423 16 N s Vector 319 Occ=0.000000D+00 E= 2.181050D+00 MO Center= 9.8D-01, -1.3D+00, 3.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.361368 10 C s 169 -3.310942 7 C s 98 3.239940 4 C px 298 2.690856 11 C dyy 126 2.518060 5 C s 194 -2.330249 8 C s 112 2.239773 4 C dxy 295 -2.234714 11 C dxx 269 2.151176 10 C dyy 267 -2.106939 10 C dxy Vector 320 Occ=0.000000D+00 E= 2.215845D+00 MO Center= 7.4D-01, 1.0D+00, 4.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.201379 11 C s 98 -3.639458 4 C px 282 -3.148060 11 C px 97 -2.969759 4 C s 310 -2.977285 12 N s 253 2.608020 10 C px 223 2.570417 9 C s 39 -2.347243 2 N s 254 -2.169090 10 C py 252 -1.780942 10 C s Vector 321 Occ=0.000000D+00 E= 2.221051D+00 MO Center= -6.8D-01, -2.1D+00, -2.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.009135 9 C s 281 -4.176503 11 C s 195 -4.139436 8 C px 426 -3.639240 16 N s 194 -3.543215 8 C s 254 -3.032111 10 C py 196 2.874959 8 C py 112 -2.528516 4 C dxy 225 -2.338334 9 C py 39 2.279813 2 N s Vector 322 Occ=0.000000D+00 E= 2.272822D+00 MO Center= 3.3D-01, -5.0D-01, 1.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.031130 11 C s 97 -5.310571 4 C s 535 5.069136 22 H s 296 4.994388 11 C dxy 39 -4.318429 2 N s 283 3.461368 11 C py 252 -3.429351 10 C s 298 -3.337084 11 C dyy 254 3.180913 10 C py 112 3.033814 4 C dxy Vector 323 Occ=0.000000D+00 E= 2.316502D+00 MO Center= -5.0D-01, 1.2D+00, 1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 16.102693 16 N s 126 -7.273455 5 C s 196 -6.753199 8 C py 401 -5.271206 15 O s 225 4.803001 9 C py 535 4.220753 22 H s 422 -3.905470 16 N s 546 3.722028 23 H s 266 3.522716 10 C dxx 296 3.498809 11 C dxy Vector 324 Occ=0.000000D+00 E= 2.331399D+00 MO Center= 7.7D-02, 2.0D-01, 2.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.169463 2 N s 310 3.214250 12 N s 238 -3.158721 9 C dxy 43 -2.632983 2 N s 169 -2.236441 7 C s 266 2.224101 10 C dxx 225 2.049265 9 C py 209 -1.988655 8 C dxy 240 -1.881378 9 C dyy 130 1.857792 5 C s Vector 325 Occ=0.000000D+00 E= 2.349353D+00 MO Center= 2.4D-01, 1.7D-01, 2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 5.624514 16 N s 39 -4.365766 2 N s 535 -4.314305 22 H s 225 3.815291 9 C py 196 -3.659554 8 C py 298 3.194284 11 C dyy 401 -3.048954 15 O s 43 -2.984373 2 N s 296 -2.990420 11 C dxy 252 2.843665 10 C s Vector 326 Occ=0.000000D+00 E= 2.362454D+00 MO Center= 3.6D-01, 1.2D+00, 4.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.740376 2 N s 310 -2.025254 12 N s 169 1.835794 7 C s 238 -1.721562 9 C dxy 209 -1.483510 8 C dxy 328 -1.449301 12 N dyz 97 1.420020 4 C s 430 1.307877 16 N s 130 -1.178508 5 C s 194 1.052735 8 C s Vector 327 Occ=0.000000D+00 E= 2.378583D+00 MO Center= -5.2D-01, -1.6D+00, -1.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.086397 7 C s 535 3.108516 22 H s 426 2.693841 16 N s 133 2.643200 5 C pz 43 2.596658 2 N s 130 -2.531537 5 C s 296 2.502045 11 C dxy 298 -2.326831 11 C dyy 266 2.023671 10 C dxx 112 1.933616 4 C dxy Vector 328 Occ=0.000000D+00 E= 2.422692D+00 MO Center= 1.1D+00, -8.6D-02, 4.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.713511 12 N s 281 -3.705065 11 C s 327 -3.258726 12 N dyy 324 -3.197068 12 N dxx 306 -2.823636 12 N s 314 2.687323 12 N s 253 -2.655690 10 C px 426 -2.470726 16 N s 43 -2.364362 2 N s 266 2.199197 10 C dxx Vector 329 Occ=0.000000D+00 E= 2.438360D+00 MO Center= 4.9D-01, -3.2D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.852944 2 N s 223 4.074621 9 C s 126 -2.670533 5 C s 310 -2.641919 12 N s 194 -2.617055 8 C s 99 2.365354 4 C py 53 -2.145401 2 N dxx 195 -1.883015 8 C px 430 1.779815 16 N s 254 -1.759294 10 C py Vector 330 Occ=0.000000D+00 E= 2.477083D+00 MO Center= -3.9D-01, 1.4D+00, 2.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 4.062403 17 O s 126 3.506068 5 C s 209 -3.114635 8 C dxy 223 3.060816 9 C s 238 -2.922932 9 C dxy 440 -2.543919 16 N dxx 43 -2.520067 2 N s 211 2.521409 8 C dyy 310 -2.494119 12 N s 399 -2.432142 15 O py Vector 331 Occ=0.000000D+00 E= 2.512513D+00 MO Center= 7.8D-01, 1.3D+00, 6.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 14.140291 15 O s 426 -7.317443 16 N s 225 -7.200602 9 C py 310 -5.343794 12 N s 196 5.260047 8 C py 398 -4.944386 15 O px 252 -4.899210 10 C s 240 -4.068390 9 C dyy 545 -3.818308 23 H s 430 3.447438 16 N s Vector 332 Occ=0.000000D+00 E= 2.561594D+00 MO Center= -6.4D-01, 1.2D+00, 5.0D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.181168 5 C s 455 -4.914607 17 O s 296 4.125319 11 C dxy 99 -3.886788 4 C py 194 -3.850093 8 C s 283 3.196495 11 C py 112 3.174060 4 C dxy 39 -3.144009 2 N s 238 -3.133648 9 C dxy 484 -3.114872 18 O s Vector 333 Occ=0.000000D+00 E= 2.598428D+00 MO Center= 5.3D-01, 1.7D-01, 3.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.795545 15 O s 225 -3.641006 9 C py 219 -2.902007 9 C s 310 -2.913653 12 N s 252 -2.891623 10 C s 368 2.900765 14 O s 545 -2.791927 23 H s 267 -2.547716 10 C dxy 430 2.500545 16 N s 398 -2.463476 15 O px Vector 334 Occ=0.000000D+00 E= 2.617210D+00 MO Center= 4.3D-01, 1.3D+00, 4.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 6.560726 9 C py 194 5.271493 8 C s 397 -5.200209 15 O s 223 -4.972458 9 C s 401 -4.651069 15 O s 195 4.148085 8 C px 455 4.104701 17 O s 430 4.058928 16 N s 399 3.910979 15 O py 252 3.723795 10 C s Vector 335 Occ=0.000000D+00 E= 2.634685D+00 MO Center= 6.3D-01, 4.9D-01, 4.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.688320 16 N s 455 6.394574 17 O s 339 -4.951591 13 O s 310 4.698958 12 N s 426 -3.820063 16 N s 428 -3.599545 16 N py 10 -3.452756 1 O s 39 3.220404 2 N s 43 -3.195135 2 N s 195 3.201252 8 C px Vector 336 Occ=0.000000D+00 E= 2.643488D+00 MO Center= -9.1D-01, -9.6D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.395562 2 N s 43 -5.942615 2 N s 68 -5.969648 3 O s 169 -5.405875 7 C s 10 -4.875083 1 O s 97 -3.599112 4 C s 69 -2.925827 3 O px 130 2.788338 5 C s 282 -2.446016 11 C px 126 2.360359 5 C s Vector 337 Occ=0.000000D+00 E= 2.657441D+00 MO Center= 7.4D-01, 5.0D-01, 5.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 5.526309 14 O s 455 4.003776 17 O s 310 -3.930746 12 N s 484 -3.839419 18 O s 314 3.543888 12 N s 428 -3.507961 16 N py 195 3.193147 8 C px 427 -3.121291 16 N px 10 -3.060933 1 O s 370 2.852983 14 O py Vector 338 Occ=0.000000D+00 E= 2.664961D+00 MO Center= 6.9D-01, 1.7D-01, 2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.548225 13 O s 312 -5.477367 12 N py 68 -4.882388 3 O s 484 4.049461 18 O s 368 -3.921530 14 O s 128 -3.653568 5 C py 426 -3.248454 16 N s 40 -3.103040 2 N px 39 3.026570 2 N s 132 -2.863892 5 C py Vector 339 Occ=0.000000D+00 E= 2.692102D+00 MO Center= -4.2D-01, 7.4D-01, 1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.631321 9 C s 484 7.522832 18 O s 195 -7.026293 8 C px 426 -5.661227 16 N s 368 5.329370 14 O s 427 5.328132 16 N px 169 5.144405 7 C s 254 -5.058425 10 C py 312 4.959098 12 N py 455 -4.481374 17 O s Vector 340 Occ=0.000000D+00 E= 2.697900D+00 MO Center= -5.8D-02, -2.1D+00, -6.2D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -8.043114 11 C s 10 7.935174 1 O s 68 -7.129435 3 O s 40 -6.921834 2 N px 98 6.388725 4 C px 312 5.101106 12 N py 339 -4.445765 13 O s 41 4.374927 2 N py 368 4.272758 14 O s 126 4.209026 5 C s Vector 341 Occ=0.000000D+00 E= 2.720791D+00 MO Center= -6.4D-01, 6.0D-01, -1.7D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.830106 8 C s 430 -7.288654 16 N s 126 -5.037976 5 C s 484 -4.537969 18 O s 97 4.164409 4 C s 296 3.977233 11 C dxy 459 3.880075 17 O s 546 -3.546088 23 H s 281 -3.447000 11 C s 314 3.361597 12 N s Vector 342 Occ=0.000000D+00 E= 2.790197D+00 MO Center= -8.4D-02, 1.1D+00, 6.6D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -5.119449 9 C s 238 -5.135840 9 C dxy 281 -5.018265 11 C s 97 4.818933 4 C s 314 4.219249 12 N s 209 -4.056563 8 C dxy 257 -3.811005 10 C px 195 3.124905 8 C px 252 3.126074 10 C s 372 -3.033275 14 O s Vector 343 Occ=0.000000D+00 E= 2.806575D+00 MO Center= -5.7D-01, -2.0D+00, -1.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.911876 2 N s 281 -5.319682 11 C s 39 4.217778 2 N s 430 -3.788768 16 N s 72 -3.508728 3 O s 14 -3.050751 1 O s 98 2.861337 4 C px 128 -2.727710 5 C py 283 -2.685233 11 C py 112 2.452081 4 C dxy Vector 344 Occ=0.000000D+00 E= 2.838164D+00 MO Center= 1.8D+00, 1.3D-01, 6.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.009844 12 N s 310 5.503722 12 N s 430 -4.203701 16 N s 223 -3.959944 9 C s 97 3.892100 4 C s 426 -3.896159 16 N s 253 -3.532528 10 C px 282 3.428089 11 C px 372 -3.383505 14 O s 43 -3.065159 2 N s Vector 345 Occ=0.000000D+00 E= 2.859026D+00 MO Center= 6.9D-01, 6.0D-02, 2.8D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.897120 9 C s 97 -4.846682 4 C s 267 -4.227524 10 C dxy 169 -4.068183 7 C s 310 -3.548771 12 N s 314 -3.561847 12 N s 194 -3.420612 8 C s 219 -3.338730 9 C s 39 3.197781 2 N s 430 -3.160616 16 N s Vector 346 Occ=0.000000D+00 E= 2.903082D+00 MO Center= -3.4D-01, -1.2D-01, -2.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.153036 7 C s 43 5.744794 2 N s 130 -4.971487 5 C s 397 4.944955 15 O s 102 4.135409 4 C px 133 4.141440 5 C pz 39 4.054808 2 N s 281 -3.965917 11 C s 72 -3.821857 3 O s 225 -3.761093 9 C py Vector 347 Occ=0.000000D+00 E= 2.932606D+00 MO Center= -7.5D-01, 9.0D-01, -4.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.250356 5 C s 169 5.364102 7 C s 426 5.051160 16 N s 397 -4.464222 15 O s 430 3.746587 16 N s 133 3.359224 5 C pz 130 -3.074323 5 C s 223 -2.628509 9 C s 488 -2.601549 18 O s 545 2.600465 23 H s Vector 348 Occ=0.000000D+00 E= 2.951541D+00 MO Center= 1.3D-02, 1.5D-02, -2.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.320446 5 C s 224 4.444406 9 C px 169 -4.358916 7 C s 430 -4.037227 16 N s 281 -3.621765 11 C s 397 3.543289 15 O s 195 3.500366 8 C px 199 -3.220338 8 C px 97 -2.819345 4 C s 196 2.814973 8 C py Vector 349 Occ=0.000000D+00 E= 2.980276D+00 MO Center= -3.0D-01, -2.2D-01, -7.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.898425 5 C s 281 -6.966212 11 C s 194 -5.771562 8 C s 98 5.590600 4 C px 196 4.942199 8 C py 169 -3.752204 7 C s 282 3.640430 11 C px 430 -3.346430 16 N s 130 2.981364 5 C s 197 2.885350 8 C pz Vector 350 Occ=0.000000D+00 E= 3.016104D+00 MO Center= 1.7D-01, 1.5D-01, -2.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.795312 5 C s 223 -4.239719 9 C s 98 3.697106 4 C px 43 -3.220155 2 N s 195 3.119364 8 C px 397 3.026374 15 O s 281 -2.448969 11 C s 282 2.436997 11 C px 130 2.352016 5 C s 97 -2.317795 4 C s Vector 351 Occ=0.000000D+00 E= 3.027776D+00 MO Center= 2.3D-02, -2.4D-01, -4.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.290660 4 C s 281 -6.246128 11 C s 126 -5.647027 5 C s 252 4.470744 10 C s 430 3.292380 16 N s 253 -3.258555 10 C px 132 -3.126194 5 C py 310 2.871110 12 N s 223 -2.546473 9 C s 283 -2.501742 11 C py Vector 352 Occ=0.000000D+00 E= 3.041675D+00 MO Center= -2.8D-01, 1.1D+00, -5.9D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.805813 9 C s 546 -4.439719 23 H s 430 3.839620 16 N s 545 2.534897 23 H s 128 2.208797 5 C py 254 -2.168084 10 C py 99 2.135033 4 C py 310 -1.935000 12 N s 455 -1.872807 17 O s 488 -1.823786 18 O s Vector 353 Occ=0.000000D+00 E= 3.050785D+00 MO Center= 4.6D-02, 6.7D-01, 8.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.940770 11 C s 546 3.937898 23 H s 132 -3.266798 5 C py 283 3.182431 11 C py 254 3.078427 10 C py 39 -2.639112 2 N s 223 -2.422247 9 C s 98 -2.318638 4 C px 224 -2.327244 9 C px 432 -2.326037 16 N py Vector 354 Occ=0.000000D+00 E= 3.074015D+00 MO Center= -4.4D-01, 8.4D-03, -1.2D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.913469 7 C s 126 -7.173884 5 C s 194 5.351188 8 C s 281 5.115616 11 C s 130 -4.332413 5 C s 98 -3.768951 4 C px 43 3.466148 2 N s 515 3.411999 20 H s 430 3.180727 16 N s 122 3.114467 5 C s Vector 355 Occ=0.000000D+00 E= 3.141691D+00 MO Center= -1.3D-01, 1.8D-01, -1.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.049809 9 C s 281 4.316854 11 C s 252 -3.459927 10 C s 14 -3.244765 1 O s 97 -2.896151 4 C s 147 2.826230 6 H s 253 2.698578 10 C px 286 2.517728 11 C px 44 2.339663 2 N px 126 -2.191561 5 C s Vector 356 Occ=0.000000D+00 E= 3.161732D+00 MO Center= -2.3D-01, -3.0D-01, -3.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.019963 4 C s 281 -3.666019 11 C s 194 3.193558 8 C s 372 3.059721 14 O s 316 2.723414 12 N py 535 -2.472154 22 H s 147 -2.324587 6 H s 310 2.294342 12 N s 253 -2.042389 10 C px 277 2.050013 11 C s Vector 357 Occ=0.000000D+00 E= 3.185652D+00 MO Center= 6.6D-02, -1.1D-01, -1.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.004060 11 C s 316 -2.163752 12 N py 254 2.082708 10 C py 126 -1.938022 5 C s 343 1.761884 13 O s 252 -1.751229 10 C s 283 1.719999 11 C py 372 -1.620640 14 O s 224 -1.551374 9 C px 515 -1.556609 20 H s Vector 358 Occ=0.000000D+00 E= 3.210044D+00 MO Center= -4.5D-01, -1.3D-01, -4.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.035194 5 C s 97 -8.413582 4 C s 194 -7.340412 8 C s 252 -6.771685 10 C s 281 6.464851 11 C s 223 4.071042 9 C s 283 4.019204 11 C py 165 3.591696 7 C s 99 -3.514495 4 C py 14 -3.493237 1 O s Vector 359 Occ=0.000000D+00 E= 3.293456D+00 MO Center= -9.4D-01, -4.3D-03, -1.0D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.448537 11 C s 430 -4.223713 16 N s 147 -3.160166 6 H s 252 -3.138731 10 C s 455 -2.893448 17 O s 223 2.723568 9 C s 165 -2.615041 7 C s 169 -2.538520 7 C s 127 -2.516915 5 C px 199 -2.477242 8 C px Vector 360 Occ=0.000000D+00 E= 3.304782D+00 MO Center= -7.0D-01, 3.8D-01, -9.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.115306 16 N s 126 6.129466 5 C s 455 3.655071 17 O s 459 -3.510820 17 O s 488 -3.181877 18 O s 200 -3.097972 8 C py 165 -2.667935 7 C s 426 -2.389836 16 N s 196 2.357488 8 C py 223 2.267945 9 C s Vector 361 Occ=0.000000D+00 E= 3.306605D+00 MO Center= -3.0D-01, -6.3D-01, -5.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.206328 2 N s 126 5.764767 5 C s 72 -4.077981 3 O s 165 -4.070578 7 C s 10 3.119385 1 O s 397 2.686534 15 O s 14 -2.443896 1 O s 314 2.425073 12 N s 287 -2.339040 11 C py 515 2.297026 20 H s Vector 362 Occ=0.000000D+00 E= 3.339928D+00 MO Center= -5.1D-01, 7.5D-01, -5.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.062603 16 N s 455 6.005067 17 O s 343 5.962019 13 O s 459 -5.920539 17 O s 126 4.914048 5 C s 314 -3.789824 12 N s 316 -3.436514 12 N py 339 -3.415027 13 O s 14 -2.815759 1 O s 372 -2.317941 14 O s Vector 363 Occ=0.000000D+00 E= 3.343073D+00 MO Center= 4.3D-01, -8.4D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.998862 2 N s 314 -8.555321 12 N s 14 -6.619834 1 O s 10 6.097761 1 O s 343 5.480764 13 O s 339 -4.537546 13 O s 368 -3.736372 14 O s 372 3.558531 14 O s 72 -3.042531 3 O s 257 2.911051 10 C px Vector 364 Occ=0.000000D+00 E= 3.373241D+00 MO Center= -2.8D-01, 1.8D-01, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.605035 3 O s 459 7.218672 17 O s 455 -6.536073 17 O s 68 -6.147809 3 O s 343 6.165491 13 O s 314 -5.740896 12 N s 430 -5.549241 16 N s 339 -4.873915 13 O s 43 -4.041792 2 N s 44 3.491962 2 N px Vector 365 Occ=0.000000D+00 E= 3.389953D+00 MO Center= -2.6D-01, -9.9D-01, -1.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.979937 1 O s 72 -8.682558 3 O s 44 -6.223915 2 N px 488 -6.196242 18 O s 10 -5.955291 1 O s 459 5.912796 17 O s 68 5.573764 3 O s 126 4.952654 5 C s 169 -4.851480 7 C s 45 4.057852 2 N py Vector 366 Occ=0.000000D+00 E= 3.394703D+00 MO Center= -1.1D+00, 2.8D-01, -3.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.113908 18 O s 72 -8.959450 3 O s 484 -8.219772 18 O s 68 6.971138 3 O s 430 -6.436270 16 N s 43 5.242568 2 N s 44 -5.224174 2 N px 397 -4.920441 15 O s 431 4.912154 16 N px 14 4.628365 1 O s Vector 367 Occ=0.000000D+00 E= 3.401073D+00 MO Center= 1.3D+00, 3.0D-01, 5.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 12.159393 13 O s 372 -9.681122 14 O s 316 -9.269414 12 N py 339 -8.942270 13 O s 488 8.409495 18 O s 368 6.367875 14 O s 14 6.297701 1 O s 484 -6.091318 18 O s 459 -5.969323 17 O s 10 -4.964195 1 O s Vector 368 Occ=0.000000D+00 E= 3.410197D+00 MO Center= 7.0D-01, -4.7D-01, 2.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.296346 5 C s 372 9.238974 14 O s 368 -8.066585 14 O s 314 -7.236663 12 N s 484 -6.224211 18 O s 488 5.721850 18 O s 72 5.679069 3 O s 281 5.223480 11 C s 316 4.528624 12 N py 196 4.237224 8 C py Vector 369 Occ=0.000000D+00 E= 3.418178D+00 MO Center= -1.8D-01, -3.3D-01, -1.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.828824 17 O s 455 -5.808955 17 O s 430 -5.702253 16 N s 343 5.152698 13 O s 72 -4.857912 3 O s 316 -4.862825 12 N py 372 -4.858215 14 O s 488 -4.128429 18 O s 68 4.073143 3 O s 169 -4.038653 7 C s Vector 370 Occ=0.000000D+00 E= 3.440809D+00 MO Center= 2.7D-01, 4.6D-01, 5.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.335506 9 C s 343 4.074890 13 O s 314 -3.766602 12 N s 397 3.577904 15 O s 459 3.525937 17 O s 225 -3.287661 9 C py 339 -3.247644 13 O s 196 2.843557 8 C py 126 -2.797374 5 C s 132 -2.808552 5 C py Vector 371 Occ=0.000000D+00 E= 3.444962D+00 MO Center= 2.4D-01, -8.2D-01, 8.3D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.349917 1 O s 281 6.097190 11 C s 43 -5.832271 2 N s 10 -5.780016 1 O s 372 5.795322 14 O s 314 -4.929076 12 N s 103 -3.897890 4 C py 97 -3.607601 4 C s 368 -3.609244 14 O s 316 3.352205 12 N py Vector 372 Occ=0.000000D+00 E= 3.470699D+00 MO Center= 2.7D-01, 3.0D-01, 9.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 10.047143 15 O s 194 -8.057002 8 C s 281 5.517181 11 C s 225 -5.394288 9 C py 252 -5.383749 10 C s 430 4.768266 16 N s 223 4.718042 9 C s 43 -4.135257 2 N s 196 4.003307 8 C py 459 -3.940818 17 O s Vector 373 Occ=0.000000D+00 E= 3.483089D+00 MO Center= 6.5D-01, -5.9D-02, 1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.776517 5 C s 314 5.406677 12 N s 252 -5.051725 10 C s 459 -4.594721 17 O s 343 -4.456366 13 O s 196 4.386672 8 C py 194 -3.925878 8 C s 397 3.790575 15 O s 455 3.660845 17 O s 484 -3.442648 18 O s Vector 374 Occ=0.000000D+00 E= 3.504496D+00 MO Center= -2.8D-01, -4.3D-01, -4.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.984208 4 C s 281 -6.510778 11 C s 252 5.830338 10 C s 283 -4.746666 11 C py 430 -4.669716 16 N s 99 4.472886 4 C py 254 -3.481296 10 C py 43 -3.408373 2 N s 397 -3.030070 15 O s 253 -2.900126 10 C px Vector 375 Occ=0.000000D+00 E= 3.510402D+00 MO Center= -1.4D-01, 7.3D-02, -1.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.494639 16 N s 372 3.928895 14 O s 43 -3.839498 2 N s 488 -3.586908 18 O s 397 -3.516959 15 O s 14 3.355416 1 O s 223 -3.317888 9 C s 195 3.232450 8 C px 200 -3.143460 8 C py 224 2.956478 9 C px Vector 376 Occ=0.000000D+00 E= 3.539076D+00 MO Center= -1.7D-01, -1.2D-02, -3.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.298387 5 C s 165 -8.249130 7 C s 169 -7.986606 7 C s 281 -6.432197 11 C s 223 -4.170444 9 C s 130 3.968487 5 C s 133 -2.959705 5 C pz 168 -2.749609 7 C pz 430 -2.476864 16 N s 194 2.435004 8 C s Vector 377 Occ=0.000000D+00 E= 3.563482D+00 MO Center= -4.2D-01, 1.9D-02, -3.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.312884 2 N s 169 5.788629 7 C s 281 -5.621325 11 C s 126 -5.478016 5 C s 165 4.796176 7 C s 223 3.788985 9 C s 130 -3.022645 5 C s 283 -2.882133 11 C py 314 2.761287 12 N s 102 2.649953 4 C px Vector 378 Occ=0.000000D+00 E= 3.585007D+00 MO Center= -1.7D-01, 8.8D-02, -4.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -6.451323 7 C s 126 6.122822 5 C s 165 -5.537233 7 C s 194 -4.950760 8 C s 223 4.659136 9 C s 397 3.787100 15 O s 97 -3.267619 4 C s 225 -3.231443 9 C py 253 2.854871 10 C px 314 -2.768212 12 N s Vector 379 Occ=0.000000D+00 E= 3.607194D+00 MO Center= -3.2D-02, -3.2D-01, -1.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.084966 5 C s 252 -11.199711 10 C s 97 -7.895920 4 C s 169 -6.751759 7 C s 281 5.539155 11 C s 253 4.907310 10 C px 225 -4.847516 9 C py 283 4.757654 11 C py 430 -4.368722 16 N s 165 -3.976457 7 C s Vector 380 Occ=0.000000D+00 E= 3.630110D+00 MO Center= 1.0D-01, -2.0D-01, -2.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.863849 5 C s 252 -5.719338 10 C s 169 -4.911753 7 C s 430 -3.883532 16 N s 196 3.592739 8 C py 43 -3.395457 2 N s 314 3.147034 12 N s 127 2.725047 5 C px 130 2.561431 5 C s 99 -2.437746 4 C py Vector 381 Occ=0.000000D+00 E= 3.642540D+00 MO Center= 2.0D-01, -4.0D-02, -1.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -3.555549 8 C s 128 3.320109 5 C py 430 2.532147 16 N s 97 2.504133 4 C s 126 -2.333378 5 C s 99 2.075534 4 C py 98 -1.925588 4 C px 252 1.716343 10 C s 459 -1.482240 17 O s 127 -1.433784 5 C px Vector 382 Occ=0.000000D+00 E= 3.663299D+00 MO Center= 4.4D-02, 3.1D-01, -1.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.736997 9 C s 97 -4.249582 4 C s 314 -4.210835 12 N s 127 3.843931 5 C px 195 -3.132229 8 C px 257 2.590150 10 C px 147 2.487325 6 H s 169 2.493987 7 C s 430 -2.494622 16 N s 39 -2.457198 2 N s Vector 383 Occ=0.000000D+00 E= 3.670901D+00 MO Center= -1.4D-01, 3.2D-01, -1.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.178533 12 N s 281 2.998227 11 C s 426 -2.757569 16 N s 97 -2.653847 4 C s 430 2.605528 16 N s 98 -2.511273 4 C px 397 -2.377503 15 O s 194 -2.308850 8 C s 126 2.138184 5 C s 127 2.072736 5 C px Vector 384 Occ=0.000000D+00 E= 3.677701D+00 MO Center= 1.4D-01, 1.7D-02, -1.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.296650 7 C s 97 -4.525097 4 C s 169 3.978486 7 C s 129 2.765920 5 C pz 43 2.703153 2 N s 195 2.279732 8 C px 14 -2.200416 1 O s 168 2.145583 7 C pz 99 -2.016318 4 C py 10 1.970274 1 O s Vector 385 Occ=0.000000D+00 E= 3.697839D+00 MO Center= -3.5D-02, -3.0D-01, -2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -6.258239 10 C s 126 5.706231 5 C s 165 5.075869 7 C s 281 4.479192 11 C s 169 3.519938 7 C s 129 3.451462 5 C pz 194 -3.258765 8 C s 14 3.006610 1 O s 253 2.627175 10 C px 127 2.429399 5 C px Vector 386 Occ=0.000000D+00 E= 3.700736D+00 MO Center= -5.4D-01, -1.8D-01, -9.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 4.229552 7 C s 169 4.045241 7 C s 252 3.877308 10 C s 314 -3.828119 12 N s 39 3.182953 2 N s 126 -2.963642 5 C s 99 2.877054 4 C py 283 -2.661864 11 C py 43 2.602368 2 N s 254 -2.488693 10 C py Vector 387 Occ=0.000000D+00 E= 3.716007D+00 MO Center= 1.8D-01, 1.4D-01, -2.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.723862 10 C s 126 3.684085 5 C s 194 -2.999874 8 C s 225 -2.264496 9 C py 253 2.218599 10 C px 515 1.921936 20 H s 397 1.901527 15 O s 98 1.738825 4 C px 162 -1.659023 7 C px 147 -1.584495 6 H s Vector 388 Occ=0.000000D+00 E= 3.724175D+00 MO Center= -4.9D-01, -1.6D-01, -8.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.387416 4 C s 165 -3.609982 7 C s 426 -2.855665 16 N s 194 2.655994 8 C s 223 -2.660125 9 C s 430 -2.562056 16 N s 282 2.406426 11 C px 169 -2.333952 7 C s 254 2.170429 10 C py 515 -2.167752 20 H s Vector 389 Occ=0.000000D+00 E= 3.734672D+00 MO Center= 5.9D-03, -1.8D-01, -2.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -3.113479 9 C s 194 -3.023496 8 C s 127 2.951871 5 C px 430 2.870751 16 N s 169 2.539885 7 C s 254 2.449217 10 C py 147 2.342299 6 H s 282 2.092315 11 C px 126 2.058886 5 C s 252 2.011340 10 C s Vector 390 Occ=0.000000D+00 E= 3.778914D+00 MO Center= -4.2D-01, -9.0D-03, -5.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.355851 10 C s 254 -3.162287 10 C py 283 -2.953297 11 C py 314 -2.235339 12 N s 281 -2.190351 11 C s 282 -2.157990 11 C px 99 2.028766 4 C py 257 1.913971 10 C px 196 1.897417 8 C py 39 1.785463 2 N s Vector 391 Occ=0.000000D+00 E= 3.784769D+00 MO Center= -9.2D-01, -1.7D-02, -1.4D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 3.620727 5 C px 430 2.826359 16 N s 166 -2.720288 7 C px 43 2.573931 2 N s 488 -2.402747 18 O s 515 1.854308 20 H s 484 1.805695 18 O s 147 1.741537 6 H s 72 -1.705785 3 O s 148 1.673310 6 H s Vector 392 Occ=0.000000D+00 E= 3.795940D+00 MO Center= -6.4D-01, -3.0D-01, -1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 4.145451 5 C py 126 2.777049 5 C s 195 2.024589 8 C px 167 -1.996170 7 C py 180 1.935074 7 C dxy 196 1.848569 8 C py 223 -1.679569 9 C s 484 -1.662089 18 O s 43 -1.484290 2 N s 197 1.412758 8 C pz Vector 393 Occ=0.000000D+00 E= 3.816425D+00 MO Center= -3.5D-01, 2.4D-01, -3.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 5.349624 8 C px 98 -4.185795 4 C px 281 3.825338 11 C s 224 3.418176 9 C px 194 3.311578 8 C s 223 -3.223137 9 C s 282 -3.125949 11 C px 97 -2.914861 4 C s 430 -2.882042 16 N s 197 2.732884 8 C pz Vector 394 Occ=0.000000D+00 E= 3.827026D+00 MO Center= -2.1D-01, -4.6D-01, -2.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.952977 9 C s 252 -5.799277 10 C s 194 -4.969839 8 C s 97 3.799038 4 C s 225 -3.475080 9 C py 196 3.299267 8 C py 397 3.090305 15 O s 128 2.978230 5 C py 253 2.832620 10 C px 141 2.342623 5 C dxy Vector 395 Occ=0.000000D+00 E= 3.830949D+00 MO Center= -5.0D-01, 2.2D-02, -6.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 6.031434 5 C py 97 4.064266 4 C s 223 -3.907781 9 C s 98 -3.839955 4 C px 126 -3.844969 5 C s 252 3.291694 10 C s 99 3.169225 4 C py 283 -3.051262 11 C py 430 3.014680 16 N s 196 2.729204 8 C py Vector 396 Occ=0.000000D+00 E= 3.861399D+00 MO Center= -3.8D-01, -3.6D-01, -3.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.567433 4 C s 126 -5.279173 5 C s 99 3.014951 4 C py 535 -2.924788 22 H s 129 -2.334799 5 C pz 128 2.260910 5 C py 525 2.154023 21 H s 147 2.011207 6 H s 225 1.952777 9 C py 277 1.910499 11 C s Vector 397 Occ=0.000000D+00 E= 3.883347D+00 MO Center= -3.4D-01, 3.5D-03, -6.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.708060 9 C s 194 -6.208142 8 C s 126 4.866582 5 C s 252 -4.415296 10 C s 281 -3.753544 11 C s 254 -3.092587 10 C py 225 -3.003302 9 C py 253 2.312820 10 C px 296 -2.308781 11 C dxy 505 -2.298905 19 H s Vector 398 Occ=0.000000D+00 E= 3.896911D+00 MO Center= -4.6D-01, -3.7D-01, -3.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.724607 5 C s 252 -5.865769 10 C s 194 -4.429967 8 C s 281 3.622914 11 C s 97 -2.936661 4 C s 196 2.745362 8 C py 223 2.753891 9 C s 225 -2.741568 9 C py 122 -2.291689 5 C s 430 -1.968352 16 N s Vector 399 Occ=0.000000D+00 E= 3.916084D+00 MO Center= -6.1D-01, 2.0D-01, -2.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.950004 7 C s 194 7.755158 8 C s 126 -6.358536 5 C s 223 -5.556619 9 C s 97 4.194539 4 C s 133 4.120621 5 C pz 130 -3.622777 5 C s 129 -2.787333 5 C pz 147 2.318943 6 H s 98 -2.268650 4 C px Vector 400 Occ=0.000000D+00 E= 3.923437D+00 MO Center= 1.1D-01, 3.6D-01, 3.8D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.148524 5 C s 97 -6.444098 4 C s 169 -5.910626 7 C s 194 -5.474528 8 C s 397 -4.132147 15 O s 130 3.174075 5 C s 225 3.073546 9 C py 133 -2.736045 5 C pz 99 -2.682293 4 C py 200 -2.495604 8 C py Vector 401 Occ=0.000000D+00 E= 3.941506D+00 MO Center= -5.4D-01, 2.6D-01, -8.4D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.179647 7 C s 195 -2.717199 8 C px 97 2.457268 4 C s 223 2.054873 9 C s 430 2.049721 16 N s 426 -2.037941 16 N s 201 1.891681 8 C pz 103 -1.844612 4 C py 224 -1.724629 9 C px 488 -1.685392 18 O s Vector 402 Occ=0.000000D+00 E= 3.969721D+00 MO Center= 2.0D-01, 1.4D+00, 3.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 -1.634451 10 C dxy 257 -1.571623 10 C px 225 1.553766 9 C py 97 1.521367 4 C s 112 -1.469102 4 C dxy 287 1.418614 11 C py 296 -1.272789 11 C dxy 122 -1.248229 5 C s 314 1.231522 12 N s 426 1.160618 16 N s Vector 403 Occ=0.000000D+00 E= 3.981425D+00 MO Center= 3.2D-01, 3.0D-01, 1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.827443 5 C s 252 -8.500048 10 C s 97 -8.175308 4 C s 194 -7.984803 8 C s 223 7.125606 9 C s 225 -6.940235 9 C py 281 6.418158 11 C s 169 -5.809794 7 C s 397 4.901344 15 O s 253 4.507520 10 C px Vector 404 Occ=0.000000D+00 E= 3.991497D+00 MO Center= 4.8D-02, -9.3D-03, -1.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.687472 9 C s 194 -6.817674 8 C s 126 5.939196 5 C s 97 -5.690116 4 C s 252 -5.513021 10 C s 281 3.277226 11 C s 169 -3.169468 7 C s 195 -2.631018 8 C px 283 2.609041 11 C py 133 -2.461037 5 C pz Vector 405 Occ=0.000000D+00 E= 4.001140D+00 MO Center= -4.4D-01, 4.5D-02, -4.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.470538 4 C s 126 -4.357767 5 C s 122 2.316384 5 C s 169 2.305368 7 C s 145 2.145357 5 C dzz 269 -2.126217 10 C dyy 238 -2.017012 9 C dxy 194 1.822255 8 C s 282 1.734094 11 C px 546 -1.592021 23 H s Vector 406 Occ=0.000000D+00 E= 4.015019D+00 MO Center= -1.1D+00, -1.7D-02, -2.3D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.474138 11 C s 132 3.350267 5 C py 195 2.545630 8 C px 39 -2.241963 2 N s 426 2.250040 16 N s 430 -2.157664 16 N s 98 -2.139935 4 C px 128 2.050644 5 C py 223 -1.964916 9 C s 43 1.676956 2 N s Vector 407 Occ=0.000000D+00 E= 4.030256D+00 MO Center= -3.1D-01, 2.8D-01, -4.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.670296 8 C s 126 -5.627156 5 C s 223 -5.613324 9 C s 252 4.630162 10 C s 128 -3.318324 5 C py 296 2.517589 11 C dxy 254 2.395480 10 C py 112 2.383537 4 C dxy 144 -2.368604 5 C dyz 269 -2.028166 10 C dyy Vector 408 Occ=0.000000D+00 E= 4.078776D+00 MO Center= -5.2D-01, -1.6D-01, -7.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.214002 7 C s 194 -3.062507 8 C s 169 -2.754999 7 C s 147 -2.689465 6 H s 269 -2.367977 10 C dyy 397 2.245295 15 O s 238 -2.178554 9 C dxy 142 -2.044916 5 C dxz 296 1.982704 11 C dxy 122 1.872045 5 C s Vector 409 Occ=0.000000D+00 E= 4.084209D+00 MO Center= -2.4D-01, -7.2D-02, -2.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.115326 11 C s 238 3.496927 9 C dxy 252 -3.025986 10 C s 112 2.854503 4 C dxy 296 2.747979 11 C dxy 97 -2.578660 4 C s 196 2.515769 8 C py 427 -2.372711 16 N px 209 2.272919 8 C dxy 10 -2.244424 1 O s Vector 410 Occ=0.000000D+00 E= 4.114172D+00 MO Center= 6.0D-01, -1.2D+00, 5.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.370802 7 C s 169 2.511974 7 C s 281 2.261438 11 C s 194 -2.120257 8 C s 254 2.014510 10 C py 130 -1.798490 5 C s 97 -1.627029 4 C s 267 1.497269 10 C dxy 99 -1.484976 4 C py 133 1.476906 5 C pz Vector 411 Occ=0.000000D+00 E= 4.142098D+00 MO Center= 3.6D-01, -2.9D-01, 6.5D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.178206 10 C s 238 -2.775089 9 C dxy 281 -2.430632 11 C s 169 -2.162335 7 C s 254 -2.071664 10 C py 241 -1.914161 9 C dyz 397 1.755278 15 O s 93 1.574377 4 C s 111 1.566591 4 C dxx 194 1.537807 8 C s Vector 412 Occ=0.000000D+00 E= 4.158989D+00 MO Center= -9.1D-01, -5.5D-02, -1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.341248 11 C s 97 -4.271098 4 C s 223 -4.027962 9 C s 194 2.396936 8 C s 128 2.323011 5 C py 98 -2.273249 4 C px 277 -2.014939 11 C s 535 2.005541 22 H s 144 1.895607 5 C dyz 169 -1.871955 7 C s Vector 413 Occ=0.000000D+00 E= 4.171116D+00 MO Center= -5.1D-01, -3.1D-01, -8.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.232973 11 C s 254 3.169758 10 C py 296 2.554130 11 C dxy 535 2.563676 22 H s 194 -2.142264 8 C s 169 -2.110384 7 C s 223 -1.993248 9 C s 224 -1.983150 9 C px 298 -1.653810 11 C dyy 93 -1.639716 4 C s Vector 414 Occ=0.000000D+00 E= 4.212700D+00 MO Center= -3.3D-01, 6.8D-03, -5.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.464055 5 C s 223 -6.680804 9 C s 195 4.738978 8 C px 194 4.390567 8 C s 224 4.343834 9 C px 277 -3.582429 11 C s 269 3.533460 10 C dyy 93 3.336723 4 C s 98 3.199573 4 C px 295 -3.147189 11 C dxx Vector 415 Occ=0.000000D+00 E= 4.244268D+00 MO Center= -3.5D-01, -2.5D-01, -7.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.224290 9 C s 281 4.138399 11 C s 535 4.077323 22 H s 252 -3.509568 10 C s 277 -3.446049 11 C s 298 -3.433979 11 C dyy 194 -3.147613 8 C s 296 2.442187 11 C dxy 219 -2.384134 9 C s 248 2.059241 10 C s Vector 416 Occ=0.000000D+00 E= 4.246106D+00 MO Center= -2.6D-01, 6.1D-02, -9.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.372170 11 C s 252 -6.895684 10 C s 223 6.795915 9 C s 126 -5.014818 5 C s 97 -3.623646 4 C s 277 -3.373065 11 C s 269 2.829345 10 C dyy 98 -2.704973 4 C px 282 -2.638159 11 C px 295 -2.330095 11 C dxx Vector 417 Occ=0.000000D+00 E= 4.276845D+00 MO Center= -2.7D-01, -1.2D-01, -1.1D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.586406 11 C s 426 -1.861403 16 N s 252 -1.650399 10 C s 266 1.565102 10 C dxx 223 -1.471344 9 C s 208 -1.401037 8 C dxx 128 1.335905 5 C py 167 -1.333973 7 C py 194 1.310669 8 C s 126 1.277766 5 C s Vector 418 Occ=0.000000D+00 E= 4.288482D+00 MO Center= -1.2D+00, -1.2D-01, -1.9D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.604796 5 C s 252 -3.218922 10 C s 97 -3.096652 4 C s 430 2.738450 16 N s 165 2.600576 7 C s 169 2.211193 7 C s 296 -2.047145 11 C dxy 196 1.963751 8 C py 130 -1.810414 5 C s 166 1.767575 7 C px Vector 419 Occ=0.000000D+00 E= 4.296446D+00 MO Center= -5.2D-01, 2.2D-02, -1.0D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 3.845747 22 H s 252 3.003256 10 C s 298 -3.009036 11 C dyy 209 2.811451 8 C dxy 169 2.739871 7 C s 296 2.648857 11 C dxy 127 -2.519812 5 C px 128 -2.399987 5 C py 97 2.260969 4 C s 190 2.185739 8 C s Vector 420 Occ=0.000000D+00 E= 4.308088D+00 MO Center= -3.7D-01, -2.9D-02, -1.0D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.782325 10 C s 194 -3.090063 8 C s 535 1.917491 22 H s 209 -1.828545 8 C dxy 296 1.608991 11 C dxy 248 -1.518861 10 C s 112 1.472896 4 C dxy 169 1.366835 7 C s 97 1.359804 4 C s 397 1.338662 15 O s Vector 421 Occ=0.000000D+00 E= 4.343917D+00 MO Center= -2.0D-01, -2.3D-01, -2.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -5.692641 11 C s 97 5.333375 4 C s 223 3.986643 9 C s 252 -2.587892 10 C s 194 -2.364678 8 C s 426 2.073257 16 N s 248 1.956640 10 C s 98 1.861655 4 C px 296 -1.860518 11 C dxy 401 -1.869099 15 O s Vector 422 Occ=0.000000D+00 E= 4.359700D+00 MO Center= -6.6D-01, 8.3D-03, -4.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 11.034346 10 C s 223 -8.050628 9 C s 194 7.881634 8 C s 126 -7.746387 5 C s 281 -7.706136 11 C s 97 6.714993 4 C s 99 3.640716 4 C py 225 3.572610 9 C py 196 -3.551902 8 C py 127 -3.350514 5 C px Vector 423 Occ=0.000000D+00 E= 4.382324D+00 MO Center= 3.9D-01, 1.2D+00, 2.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 4.405616 23 H s 401 -3.332659 15 O s 224 2.901933 9 C px 254 -2.776692 10 C py 459 -2.213082 17 O s 397 -1.865409 15 O s 238 1.845057 9 C dxy 252 -1.740459 10 C s 282 -1.670174 11 C px 343 -1.521202 13 O s Vector 424 Occ=0.000000D+00 E= 4.397991D+00 MO Center= -2.8D-01, 2.3D-01, 5.6D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -2.935963 10 C s 194 2.735471 8 C s 128 -2.302031 5 C py 266 -1.515441 10 C dxx 169 -1.496974 7 C s 316 -1.444604 12 N py 240 1.434767 9 C dyy 238 1.331128 9 C dxy 14 1.283778 1 O s 459 -1.257098 17 O s Vector 425 Occ=0.000000D+00 E= 4.432817D+00 MO Center= -7.6D-01, 1.3D-01, -1.3D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.378778 5 C s 97 7.643675 4 C s 281 -3.731642 11 C s 99 3.505490 4 C py 165 -3.484642 7 C s 127 -3.252500 5 C px 169 -2.900999 7 C s 194 2.871125 8 C s 546 2.789202 23 H s 252 2.511325 10 C s Vector 426 Occ=0.000000D+00 E= 4.450410D+00 MO Center= -1.4D-01, 7.6D-01, -1.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -4.250233 11 C s 252 4.061769 10 C s 97 3.891809 4 C s 223 -3.691689 9 C s 269 2.869783 10 C dyy 129 -2.614730 5 C pz 237 -2.311430 9 C dxx 194 2.193840 8 C s 296 -1.695502 11 C dxy 225 1.609321 9 C py Vector 427 Occ=0.000000D+00 E= 4.458667D+00 MO Center= -9.6D-01, 6.6D-01, -2.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.658838 8 C s 223 -6.034257 9 C s 128 -5.292079 5 C py 97 -3.820815 4 C s 196 -3.651245 8 C py 225 3.374909 9 C py 252 2.592121 10 C s 397 -2.419207 15 O s 99 -2.358951 4 C py 224 2.122216 9 C px Vector 428 Occ=0.000000D+00 E= 4.525748D+00 MO Center= -1.3D+00, 3.4D-01, -3.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.322539 5 C s 97 -7.078126 4 C s 194 -6.244089 8 C s 252 -5.398860 10 C s 196 5.028139 8 C py 223 4.511123 9 C s 129 4.459299 5 C pz 127 3.639988 5 C px 122 -3.603230 5 C s 99 -3.516174 4 C py Vector 429 Occ=0.000000D+00 E= 4.563394D+00 MO Center= -5.5D-01, -2.8D-02, -1.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.746189 8 C s 224 4.097636 9 C px 126 -3.545423 5 C s 254 -3.548918 10 C py 223 -3.366432 9 C s 98 -3.140792 4 C px 128 3.031063 5 C py 238 -2.987699 9 C dxy 195 2.555320 8 C px 283 -2.565713 11 C py Vector 430 Occ=0.000000D+00 E= 4.586459D+00 MO Center= 1.1D+00, -4.9D-01, 3.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.421208 5 C s 225 -3.979084 9 C py 196 3.294337 8 C py 281 -2.957125 11 C s 224 2.780889 9 C px 254 -2.773747 10 C py 316 -2.766071 12 N py 267 2.727246 10 C dxy 372 -2.223719 14 O s 343 2.168834 13 O s Vector 431 Occ=0.000000D+00 E= 4.615136D+00 MO Center= 4.3D-02, -1.2D-01, -5.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.926464 4 C s 252 -3.790892 10 C s 254 3.061881 10 C py 282 2.793394 11 C px 238 2.722133 9 C dxy 283 2.517468 11 C py 126 2.435466 5 C s 269 2.405751 10 C dyy 98 2.290412 4 C px 224 -2.289404 9 C px Vector 432 Occ=0.000000D+00 E= 4.650977D+00 MO Center= 2.5D-01, -6.3D-01, 1.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 5.090698 11 C px 254 4.910437 10 C py 223 -3.986048 9 C s 97 3.504477 4 C s 112 3.100021 4 C dxy 98 2.996954 4 C px 283 2.879749 11 C py 238 -2.684505 9 C dxy 99 -2.652334 4 C py 397 2.454603 15 O s Vector 433 Occ=0.000000D+00 E= 4.712924D+00 MO Center= -2.1D-01, -6.9D-02, -2.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.415248 5 C s 281 7.557013 11 C s 194 -5.497088 8 C s 296 -5.057611 11 C dxy 252 -4.884038 10 C s 97 -4.410919 4 C s 209 3.194640 8 C dxy 122 -3.040036 5 C s 397 3.051608 15 O s 269 3.021255 10 C dyy Vector 434 Occ=0.000000D+00 E= 4.815645D+00 MO Center= -1.0D+00, -6.0D-01, -1.0D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.884378 5 C s 194 -3.312578 8 C s 97 -3.255095 4 C s 223 2.552467 9 C s 122 -2.475683 5 C s 238 2.335209 9 C dxy 169 2.220733 7 C s 209 2.211857 8 C dxy 281 2.214267 11 C s 269 2.147246 10 C dyy Vector 435 Occ=0.000000D+00 E= 4.844060D+00 MO Center= 7.6D-01, -1.2D-01, 9.0D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.758487 5 C s 535 3.865210 22 H s 298 -2.904909 11 C dyy 266 2.876909 10 C dxx 248 2.595007 10 C s 281 -2.372696 11 C s 430 2.295678 16 N s 296 2.229678 11 C dxy 277 -2.180394 11 C s 426 -2.083122 16 N s Vector 436 Occ=0.000000D+00 E= 4.877677D+00 MO Center= -1.2D+00, 1.3D-01, -2.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.008582 16 N s 126 -2.244100 5 C s 39 -1.980292 2 N s 296 1.926951 11 C dxy 114 1.867612 4 C dyy 535 1.863996 22 H s 97 1.803644 4 C s 112 1.785792 4 C dxy 211 -1.748554 8 C dyy 190 -1.644761 8 C s Vector 437 Occ=0.000000D+00 E= 4.933650D+00 MO Center= 7.3D-01, -1.3D-01, 1.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.213185 12 N s 426 -3.409188 16 N s 39 -2.078050 2 N s 112 1.780590 4 C dxy 269 -1.772046 10 C dyy 196 1.652418 8 C py 97 1.637602 4 C s 296 1.642490 11 C dxy 194 1.616728 8 C s 252 -1.607402 10 C s Vector 438 Occ=0.000000D+00 E= 4.969180D+00 MO Center= 1.5D+00, -3.4D-02, 5.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 1.601728 8 C px 97 1.571787 4 C s 322 1.519264 12 N dyz 328 -1.476357 12 N dyz 224 1.338274 9 C px 223 -1.309878 9 C s 426 1.190748 16 N s 281 -1.121868 11 C s 310 1.112097 12 N s 253 -1.092859 10 C px Vector 439 Occ=0.000000D+00 E= 4.985183D+00 MO Center= 5.6D-01, -8.9D-01, 2.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.500870 5 C s 281 -1.910396 11 C s 254 -1.143955 10 C py 320 1.069143 12 N dxz 196 0.927860 8 C py 98 0.921304 4 C px 194 -0.911247 8 C s 326 -0.893789 12 N dxz 49 -0.868282 2 N dxz 252 -0.859407 10 C s Vector 440 Occ=0.000000D+00 E= 4.997650D+00 MO Center= 9.3D-01, -1.0D+00, 3.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 2.052470 7 C s 281 -1.670000 11 C s 130 -1.253214 5 C s 223 1.133900 9 C s 320 1.138972 12 N dxz 326 -1.070494 12 N dxz 254 -0.985777 10 C py 224 0.940504 9 C px 43 0.864045 2 N s 133 0.792790 5 C pz Vector 441 Occ=0.000000D+00 E= 5.013615D+00 MO Center= -4.2D-01, 1.1D+00, 9.1D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.461337 5 C s 310 1.321425 12 N s 281 -1.269766 11 C s 39 1.128807 2 N s 436 -1.119073 16 N dxz 196 1.098752 8 C py 426 -1.051134 16 N s 442 1.054788 16 N dxz 194 1.044137 8 C s 98 1.015279 4 C px Vector 442 Occ=0.000000D+00 E= 5.016272D+00 MO Center= -8.7D-01, -2.0D+00, -3.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.598301 2 N dyz 57 -1.467569 2 N dyz 97 -1.400980 4 C s 223 -1.004254 9 C s 113 -0.961203 4 C dxz 126 0.963292 5 C s 525 -0.846822 21 H s 54 0.787037 2 N dxy 131 0.716951 5 C px 48 -0.697023 2 N dxy Vector 443 Occ=0.000000D+00 E= 5.037708D+00 MO Center= -1.3D+00, 1.7D+00, -1.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 438 1.485601 16 N dyz 444 -1.371004 16 N dyz 194 1.248503 8 C s 128 1.119790 5 C py 132 -0.777087 5 C py 210 0.780542 8 C dxz 441 0.764471 16 N dxy 126 -0.741791 5 C s 43 -0.735067 2 N s 208 -0.715461 8 C dxx Vector 444 Occ=0.000000D+00 E= 5.127432D+00 MO Center= 4.2D-01, -8.4D-01, 1.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.715892 4 C dxy 296 2.547109 11 C dxy 281 -2.484785 11 C s 39 2.242811 2 N s 126 -2.249817 5 C s 430 2.213101 16 N s 343 1.706932 13 O s 535 1.532664 22 H s 122 1.456811 5 C s 287 1.409820 11 C py Vector 445 Occ=0.000000D+00 E= 5.134848D+00 MO Center= -6.1D-01, 1.4D+00, 3.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.840440 5 C s 281 1.706240 11 C s 296 -1.570678 11 C dxy 112 -1.531180 4 C dxy 39 -1.374669 2 N s 454 -1.188617 17 O pz 14 1.062333 1 O s 287 -0.989364 11 C py 450 0.946724 17 O pz 43 -0.896355 2 N s Vector 446 Occ=0.000000D+00 E= 5.141861D+00 MO Center= 1.3D+00, -9.2D-01, 6.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.414914 5 C s 133 1.022275 5 C pz 194 0.892850 8 C s 367 -0.856855 14 O pz 426 -0.793834 16 N s 372 0.772658 14 O s 228 -0.740347 9 C px 9 0.716613 1 O pz 267 -0.703351 10 C dxy 363 0.702400 14 O pz Vector 447 Occ=0.000000D+00 E= 5.148243D+00 MO Center= 1.1D+00, -9.2D-01, 3.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 1.241305 17 O s 126 1.140447 5 C s 426 -1.117990 16 N s 257 1.042007 10 C px 39 1.026035 2 N s 267 -1.017505 10 C dxy 97 -1.003483 4 C s 250 0.969501 10 C py 430 -0.944877 16 N s 338 0.894605 13 O pz Vector 448 Occ=0.000000D+00 E= 5.155303D+00 MO Center= 2.0D+00, -8.8D-01, 7.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.549563 9 C s 426 -1.187836 16 N s 39 1.167535 2 N s 43 1.105077 2 N s 367 1.089121 14 O pz 250 0.980156 10 C py 267 -0.962646 10 C dxy 194 0.951915 8 C s 238 0.943867 9 C dxy 254 -0.883225 10 C py Vector 449 Occ=0.000000D+00 E= 5.160265D+00 MO Center= -8.6D-01, -4.6D-01, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 -1.302792 2 N px 14 1.255434 1 O s 72 -1.096676 3 O s 128 -0.987459 5 C py 314 -0.982792 12 N s 43 -0.974024 2 N s 103 -0.941429 4 C py 39 -0.920130 2 N s 67 -0.907507 3 O pz 431 0.907830 16 N px Vector 450 Occ=0.000000D+00 E= 5.165024D+00 MO Center= 1.9D-01, 2.9D-01, 1.7D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.680554 2 N s 296 2.435175 11 C dxy 112 2.162215 4 C dxy 128 -1.709133 5 C py 97 -1.606635 4 C s 314 1.575836 12 N s 169 1.364862 7 C s 250 1.355326 10 C py 98 1.336040 4 C px 343 -1.271354 13 O s Vector 451 Occ=0.000000D+00 E= 5.174961D+00 MO Center= -2.0D+00, 2.3D-01, -7.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 0.995931 9 C s 169 0.928481 7 C s 147 0.921908 6 H s 483 0.913039 18 O pz 316 -0.786438 12 N py 343 0.772149 13 O s 127 0.749220 5 C px 479 -0.725253 18 O pz 432 0.686385 16 N py 123 0.681976 5 C px Vector 452 Occ=0.000000D+00 E= 5.179655D+00 MO Center= 7.5D-01, 7.3D-01, 4.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -2.966920 16 N s 223 2.804219 9 C s 238 2.412695 9 C dxy 126 2.397785 5 C s 252 -2.198325 10 C s 195 -2.028591 8 C px 169 -1.856544 7 C s 267 -1.784195 10 C dxy 250 1.767373 10 C py 224 -1.661088 9 C px Vector 453 Occ=0.000000D+00 E= 5.188880D+00 MO Center= -7.8D-01, -1.2D-01, -3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 1.957948 11 C dxy 169 1.817992 7 C s 238 -1.808233 9 C dxy 130 -1.696191 5 C s 223 -1.572222 9 C s 343 -1.478727 13 O s 209 -1.467950 8 C dxy 165 -1.422844 7 C s 269 -1.395889 10 C dyy 316 1.375139 12 N py Vector 454 Occ=0.000000D+00 E= 5.203804D+00 MO Center= -7.0D-01, -8.2D-01, -4.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.903181 5 C s 72 2.907465 3 O s 43 -2.434423 2 N s 44 2.329008 2 N px 122 -1.623364 5 C s 102 -1.462017 4 C px 194 -1.384903 8 C s 343 1.380581 13 O s 431 1.377265 16 N px 228 1.333319 9 C px Vector 455 Occ=0.000000D+00 E= 5.215907D+00 MO Center= -7.5D-01, 9.6D-01, -6.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.781779 16 N s 169 3.220320 7 C s 126 -2.603932 5 C s 488 -2.543554 18 O s 199 2.482745 8 C px 130 -2.180183 5 C s 343 2.137494 13 O s 287 -1.931627 11 C py 316 -1.927932 12 N py 257 1.895650 10 C px Vector 456 Occ=0.000000D+00 E= 5.228197D+00 MO Center= -4.4D-01, -9.9D-01, -1.1D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.473083 2 N s 169 3.224861 7 C s 102 2.184503 4 C px 130 -1.876374 5 C s 39 -1.824606 2 N s 343 1.671020 13 O s 535 1.642482 22 H s 133 1.563558 5 C pz 316 -1.536479 12 N py 72 -1.498103 3 O s Vector 457 Occ=0.000000D+00 E= 5.233026D+00 MO Center= 3.0D-02, -5.1D-01, -2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.543488 3 O s 44 3.260913 2 N px 132 -3.108563 5 C py 14 -3.084209 1 O s 343 -2.955402 13 O s 286 2.541074 11 C px 488 -2.533271 18 O s 316 2.481383 12 N py 45 -2.090716 2 N py 102 -1.951081 4 C px Vector 458 Occ=0.000000D+00 E= 5.258801D+00 MO Center= 1.3D+00, -4.1D-01, 6.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -4.031499 14 O s 430 -3.883753 16 N s 14 3.679506 1 O s 316 -3.355231 12 N py 314 3.226410 12 N s 43 -2.970669 2 N s 459 2.913631 17 O s 286 -2.729101 11 C px 44 -2.408401 2 N px 200 2.237107 8 C py Vector 459 Occ=0.000000D+00 E= 5.271826D+00 MO Center= 3.0D-01, 1.0D+00, 1.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.346347 8 C s 430 -2.967488 16 N s 314 -2.948043 12 N s 459 2.739784 17 O s 126 -2.501398 5 C s 372 2.351197 14 O s 224 2.221173 9 C px 43 2.128616 2 N s 195 1.693388 8 C px 14 -1.632182 1 O s Vector 460 Occ=0.000000D+00 E= 5.280408D+00 MO Center= -1.6D+00, 1.5D+00, -6.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 4.570818 18 O s 431 3.530448 16 N px 430 -3.476450 16 N s 132 2.430327 5 C py 459 -2.181319 17 O s 199 -1.913614 8 C px 228 1.874730 9 C px 43 1.779469 2 N s 72 -1.728696 3 O s 433 1.620962 16 N pz Vector 461 Occ=0.000000D+00 E= 5.294482D+00 MO Center= -1.3D+00, -1.3D+00, -9.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.396895 2 N s 72 -3.817157 3 O s 126 3.385847 5 C s 44 -2.485298 2 N px 223 -2.372227 9 C s 102 2.254711 4 C px 296 1.845034 11 C dxy 114 1.716047 4 C dyy 535 1.675906 22 H s 430 -1.633408 16 N s Vector 462 Occ=0.000000D+00 E= 5.375852D+00 MO Center= 4.2D-01, -6.7D-01, 1.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.138492 5 C s 310 -5.950367 12 N s 39 -5.454603 2 N s 281 4.084678 11 C s 426 -3.651105 16 N s 223 3.572491 9 C s 122 -3.184846 5 C s 269 2.852058 10 C dyy 277 -2.655097 11 C s 248 2.281663 10 C s Vector 463 Occ=0.000000D+00 E= 5.517076D+00 MO Center= -7.8D-01, -4.1D-01, -1.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.598354 2 N s 426 -8.335846 16 N s 223 5.650145 9 C s 196 3.877286 8 C py 225 -3.870290 9 C py 99 3.619940 4 C py 310 -3.539267 12 N s 254 -2.781503 10 C py 281 -2.414313 11 C s 43 -2.374059 2 N s Vector 464 Occ=0.000000D+00 E= 5.534324D+00 MO Center= 5.6D-01, 4.9D-01, 3.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 8.846360 12 N s 426 -7.851577 16 N s 253 -4.527446 10 C px 281 -3.714754 11 C s 194 3.658785 8 C s 39 -3.619244 2 N s 224 2.601487 9 C px 97 2.442643 4 C s 248 -2.434627 10 C s 196 2.360732 8 C py Vector 465 Occ=0.000000D+00 E= 5.586730D+00 MO Center= 4.2D-01, -3.4D-01, 2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.070744 7 C s 252 2.577646 10 C s 253 -2.427188 10 C px 126 -2.354276 5 C s 281 -2.110667 11 C s 97 2.038336 4 C s 54 1.938578 2 N dxy 196 -1.917706 8 C py 225 1.925702 9 C py 194 1.887037 8 C s Vector 466 Occ=0.000000D+00 E= 5.596705D+00 MO Center= 3.9D-01, -5.1D-02, 2.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 2.441552 10 C dxy 325 2.453632 12 N dxy 223 -2.122071 9 C s 112 -1.722075 4 C dxy 310 1.624784 12 N s 253 -1.504101 10 C px 128 1.458085 5 C py 252 1.263463 10 C s 54 -1.194311 2 N dxy 440 1.102142 16 N dxx Vector 467 Occ=0.000000D+00 E= 5.651686D+00 MO Center= -1.4D+00, 9.0D-01, -1.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 2.814455 16 N dxy 430 -2.506073 16 N s 196 2.446959 8 C py 281 -2.360420 11 C s 428 2.333898 16 N py 195 -2.281950 8 C px 54 2.005333 2 N dxy 209 -1.975145 8 C dxy 223 1.894789 9 C s 99 1.781193 4 C py Vector 468 Occ=0.000000D+00 E= 5.666154D+00 MO Center= 9.3D-01, -1.3D+00, 3.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.617439 10 C px 223 2.499954 9 C s 311 2.046168 12 N px 112 -2.032524 4 C dxy 252 -1.829569 10 C s 41 1.602715 2 N py 54 1.579224 2 N dxy 99 1.569206 4 C py 249 1.446862 10 C px 324 -1.439688 12 N dxx Vector 469 Occ=0.000000D+00 E= 5.779550D+00 MO Center= -1.7D-01, 1.3D+00, 2.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.576698 5 C s 267 3.673809 10 C dxy 209 3.182438 8 C dxy 225 -2.876452 9 C py 325 2.858665 12 N dxy 97 -2.824066 4 C s 238 2.782349 9 C dxy 122 -2.567905 5 C s 196 2.346697 8 C py 212 2.232202 8 C dyz Vector 470 Occ=0.000000D+00 E= 5.800248D+00 MO Center= 1.2D-01, -1.5D+00, 6.0D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.530934 5 C s 112 -4.432678 4 C dxy 267 -3.817284 10 C dxy 296 -3.699803 11 C dxy 325 -2.950500 12 N dxy 194 -2.643738 8 C s 122 -2.443965 5 C s 277 2.371427 11 C s 115 -2.113529 4 C dyz 281 -2.115192 11 C s Vector 471 Occ=0.000000D+00 E= 5.988990D+00 MO Center= 8.4D-01, 2.2D+00, 7.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 4.185713 9 C py 252 4.131098 10 C s 196 -3.534572 8 C py 426 2.590458 16 N s 223 -2.413605 9 C s 126 -2.314591 5 C s 401 -2.323008 15 O s 253 -2.124505 10 C px 546 2.100243 23 H s 254 1.978520 10 C py Vector 472 Occ=0.000000D+00 E= 6.239118D+00 MO Center= -1.5D-01, 2.2D+00, 4.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.421048 8 C s 223 -1.920463 9 C s 252 1.866776 10 C s 224 1.843685 9 C px 238 -1.812923 9 C dxy 426 1.656207 16 N s 195 1.514783 8 C px 196 -1.406545 8 C py 221 -1.382769 9 C py 395 -1.371744 15 O py Vector 473 Occ=0.000000D+00 E= 6.339261D+00 MO Center= -3.3D-01, 1.9D+00, 3.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 2.813555 8 C dxy 238 2.297742 9 C dxy 252 -2.211599 10 C s 430 -1.905037 16 N s 281 1.591206 11 C s 441 -1.581482 16 N dxy 210 1.529474 8 C dxz 223 1.508709 9 C s 424 -1.413591 16 N py 237 -1.363452 9 C dxx Vector 474 Occ=0.000000D+00 E= 6.375809D+00 MO Center= -1.8D-01, -1.6D+00, -2.5D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 2.227819 9 C dxy 269 2.192013 10 C dyy 112 -2.107601 4 C dxy 223 2.060054 9 C s 39 2.003021 2 N s 194 -2.008875 8 C s 126 1.917457 5 C s 277 -1.738328 11 C s 122 -1.656278 5 C s 209 1.585770 8 C dxy Vector 475 Occ=0.000000D+00 E= 6.396347D+00 MO Center= 1.9D+00, -9.5D-01, 6.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 269 2.252401 10 C dyy 327 -1.964404 12 N dyy 126 1.952375 5 C s 97 -1.520696 4 C s 310 1.415247 12 N s 307 -1.389834 12 N px 314 -1.396735 12 N s 43 1.315295 2 N s 238 1.258057 9 C dxy 366 1.255058 14 O py Vector 476 Occ=0.000000D+00 E= 6.479458D+00 MO Center= -1.7D+00, 1.9D+00, -1.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.855158 16 N px 481 1.742408 18 O px 488 1.428057 18 O s 440 -1.372048 16 N dxx 498 1.335568 18 O dxx 459 -1.149632 17 O s 223 1.016401 9 C s 196 -0.959573 8 C py 500 0.959506 18 O dxz 477 -0.926115 18 O px Vector 477 Occ=0.000000D+00 E= 6.508454D+00 MO Center= -1.1D-01, -1.6D+00, -1.0D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.499874 2 N px 98 -1.434664 4 C px 308 1.212849 12 N py 126 -1.174793 5 C s 325 1.145754 12 N dxy 14 -1.111030 1 O s 40 1.089957 2 N px 254 -1.068772 10 C py 282 -1.058488 11 C px 8 -1.036038 1 O py Vector 478 Occ=0.000000D+00 E= 6.523431D+00 MO Center= 1.8D+00, -9.9D-01, 5.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 1.988682 12 N py 325 1.943127 12 N dxy 254 -1.796107 10 C py 281 -1.747088 11 C s 126 1.393030 5 C s 312 1.258580 12 N py 337 1.227012 13 O py 267 1.155372 10 C dxy 343 -1.149572 13 O s 98 1.108970 4 C px Vector 479 Occ=0.000000D+00 E= 6.858676D+00 MO Center= -7.1D-01, -3.5D+00, -1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.163962 1 O dxz 22 0.829273 1 O dyz 223 0.617367 9 C s 26 -0.567451 1 O dxz 18 -0.562398 1 O dxx 80 -0.516984 3 O dyz 126 0.511273 5 C s 23 0.497616 1 O dzz 169 -0.455133 7 C s 28 -0.417659 1 O dyz Vector 480 Occ=0.000000D+00 E= 6.864251D+00 MO Center= 3.2D+00, -7.8D-01, 1.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 1.167689 14 O dxz 380 0.933255 14 O dyz 310 0.763017 12 N s 351 0.706019 13 O dyz 314 0.620821 12 N s 384 -0.577839 14 O dxz 97 0.486304 4 C s 349 -0.473194 13 O dxz 386 -0.451464 14 O dyz 376 -0.439632 14 O dxx Vector 481 Occ=0.000000D+00 E= 6.873312D+00 MO Center= -5.8D-01, 2.9D+00, 4.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.190465 17 O dxz 169 -0.691293 7 C s 407 0.686733 15 O dxz 126 0.618365 5 C s 471 -0.594849 17 O dxz 467 -0.584098 17 O dyz 409 -0.512656 15 O dyz 281 0.493835 11 C s 463 -0.448905 17 O dxx 133 -0.392196 5 C pz Vector 482 Occ=0.000000D+00 E= 6.893378D+00 MO Center= -5.2D-01, -1.3D+00, -1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.201951 3 O dyz 194 -0.794388 8 C s 349 -0.725290 13 O dxz 128 0.623790 5 C py 86 -0.619494 3 O dyz 546 0.537880 23 H s 22 0.498220 1 O dyz 254 -0.487358 10 C py 77 -0.483338 3 O dxy 314 0.462496 12 N s Vector 483 Occ=0.000000D+00 E= 6.896499D+00 MO Center= 1.7D+00, -4.7D-01, 5.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.723866 11 C s 349 1.130014 13 O dxz 80 0.885733 3 O dyz 169 0.770935 7 C s 546 -0.767726 23 H s 253 0.641615 10 C px 351 -0.638345 13 O dyz 378 0.623950 14 O dxz 252 -0.613550 10 C s 401 0.598242 15 O s Vector 484 Occ=0.000000D+00 E= 6.902461D+00 MO Center= -2.2D+00, 1.6D+00, -3.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.303633 7 C s 496 -1.221001 18 O dyz 223 1.093293 9 C s 252 -0.946015 10 C s 97 -0.778290 4 C s 130 -0.751597 5 C s 148 0.703468 6 H s 131 0.690416 5 C px 502 0.630318 18 O dyz 281 0.608784 11 C s Vector 485 Occ=0.000000D+00 E= 6.963726D+00 MO Center= 2.1D+00, -5.8D-01, 6.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -2.163671 12 N s 126 2.076189 5 C s 43 -1.533310 2 N s 252 1.434695 10 C s 257 0.984331 10 C px 535 0.903600 22 H s 169 -0.829407 7 C s 296 0.832856 11 C dxy 165 -0.757872 7 C s 348 -0.686885 13 O dxy Vector 486 Occ=0.000000D+00 E= 6.971724D+00 MO Center= 5.4D-01, -2.4D+00, 2.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.284132 2 N s 281 2.248703 11 C s 253 1.630095 10 C px 194 -1.232553 8 C s 97 -1.166453 4 C s 314 -1.138184 12 N s 252 -1.111229 10 C s 254 1.013480 10 C py 310 -0.998747 12 N s 169 0.913811 7 C s Vector 487 Occ=0.000000D+00 E= 7.000646D+00 MO Center= 2.3D+00, -7.3D-01, 8.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.825165 11 C s 223 -2.339385 9 C s 128 1.542644 5 C py 97 -1.530802 4 C s 254 1.525833 10 C py 312 -1.504852 12 N py 43 1.268841 2 N s 98 -1.246658 4 C px 339 1.061068 13 O s 195 1.024178 8 C px Vector 488 Occ=0.000000D+00 E= 7.024409D+00 MO Center= -2.0D+00, 1.9D+00, -2.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -2.426191 9 C s 165 2.332408 7 C s 430 2.207509 16 N s 169 1.779951 7 C s 195 1.717822 8 C px 98 1.440706 4 C px 99 -1.355382 4 C py 129 1.304786 5 C pz 199 1.183304 8 C px 426 1.132811 16 N s Vector 489 Occ=0.000000D+00 E= 7.037822D+00 MO Center= -1.2D+00, -1.1D+00, -3.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.903148 11 C s 98 -2.047350 4 C px 165 -1.807641 7 C s 169 -1.678265 7 C s 254 1.634924 10 C py 196 -1.555594 8 C py 129 -1.334775 5 C pz 194 1.289764 8 C s 41 -1.090019 2 N py 43 -1.065026 2 N s Vector 490 Occ=0.000000D+00 E= 7.042637D+00 MO Center= -1.6D+00, 1.5D+00, -1.7D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 2.495091 5 C py 223 2.056403 9 C s 194 -1.629873 8 C s 196 1.585649 8 C py 99 1.518294 4 C py 225 -1.465001 9 C py 254 -1.419395 10 C py 169 -1.389635 7 C s 430 -1.313102 16 N s 496 1.025793 18 O dyz Vector 491 Occ=0.000000D+00 E= 7.052239D+00 MO Center= -1.1D+00, -2.7D+00, -3.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.621898 5 C py 281 -1.240342 11 C s 196 1.215227 8 C py 254 -0.999550 10 C py 22 -0.951005 1 O dyz 194 -0.917081 8 C s 97 0.860576 4 C s 225 -0.783486 9 C py 169 0.731275 7 C s 129 0.693069 5 C pz Vector 492 Occ=0.000000D+00 E= 7.055572D+00 MO Center= 2.6D+00, -6.6D-01, 8.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 380 1.005986 14 O dyz 349 0.814222 13 O dxz 351 0.792053 13 O dyz 386 -0.727435 14 O dyz 378 -0.711453 14 O dxz 328 -0.707568 12 N dyz 357 -0.575195 13 O dyz 355 -0.565181 13 O dxz 252 0.524275 10 C s 281 0.525500 11 C s Vector 493 Occ=0.000000D+00 E= 7.074722D+00 MO Center= -1.3D+00, 2.4D+00, 1.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 -0.917692 18 O dxz 467 0.905406 17 O dyz 169 0.728859 7 C s 409 -0.609286 15 O dyz 500 0.601879 18 O dxz 473 -0.595372 17 O dyz 165 0.556962 7 C s 197 0.526195 8 C pz 429 -0.508388 16 N pz 497 -0.453845 18 O dzz Vector 494 Occ=0.000000D+00 E= 7.086276D+00 MO Center= -8.5D-01, -2.5D+00, -2.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.959312 7 C s 78 0.938783 3 O dxz 22 0.823856 1 O dyz 223 -0.788599 9 C s 281 0.703618 11 C s 84 -0.631291 3 O dxz 20 -0.622929 1 O dxz 165 -0.588369 7 C s 133 -0.578124 5 C pz 28 -0.552691 1 O dyz Vector 495 Occ=0.000000D+00 E= 7.100040D+00 MO Center= 2.6D+00, 3.2D-01, 9.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.614836 11 C s 254 2.255483 10 C py 223 -1.720174 9 C s 351 1.094027 13 O dyz 380 -1.026024 14 O dyz 283 0.992862 11 C py 97 -0.973473 4 C s 224 -0.951525 9 C px 225 0.891371 9 C py 312 -0.820806 12 N py Vector 496 Occ=0.000000D+00 E= 7.100342D+00 MO Center= 9.3D-01, 1.4D+00, 7.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.092900 5 C s 169 1.048618 7 C s 409 0.902807 15 O dyz 281 -0.748032 11 C s 130 -0.690837 5 C s 133 0.681736 5 C pz 406 -0.670809 15 O dxy 415 -0.653738 15 O dyz 407 0.643010 15 O dxz 410 0.615477 15 O dzz Vector 497 Occ=0.000000D+00 E= 7.111270D+00 MO Center= -2.5D-01, 2.4D+00, 4.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.997620 15 O dxz 465 -0.739969 17 O dxz 413 -0.686466 15 O dxz 409 -0.679728 15 O dyz 494 0.667287 18 O dxz 223 0.519757 9 C s 500 -0.513063 18 O dxz 471 0.470628 17 O dxz 415 0.461235 15 O dyz 442 -0.420278 16 N dxz Vector 498 Occ=0.000000D+00 E= 7.178754D+00 MO Center= 1.3D+00, -1.4D+00, 4.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.059678 5 C py 312 0.852917 12 N py 254 -0.801109 10 C py 77 -0.790370 3 O dxy 195 0.672246 8 C px 224 0.649781 9 C px 165 0.623467 7 C s 252 0.600786 10 C s 98 -0.580400 4 C px 350 -0.581940 13 O dyy Vector 499 Occ=0.000000D+00 E= 7.188688D+00 MO Center= 4.9D-01, -1.8D+00, 1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.829743 11 C s 97 -1.595617 4 C s 283 1.158547 11 C py 126 1.142692 5 C s 252 -1.008937 10 C s 196 -1.002217 8 C py 99 -0.996525 4 C py 77 0.982013 3 O dxy 296 -0.933218 11 C dxy 128 -0.905393 5 C py Vector 500 Occ=0.000000D+00 E= 7.204272D+00 MO Center= -1.6D+00, 2.5D+00, 8.8D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.766813 8 C s 493 1.295834 18 O dxy 128 -1.173273 5 C py 464 -1.098745 17 O dxy 281 -0.971353 11 C s 499 -0.963204 18 O dxy 470 0.848423 17 O dxy 224 0.830178 9 C px 455 -0.786399 17 O s 98 0.710533 4 C px Vector 501 Occ=0.000000D+00 E= 7.267030D+00 MO Center= -8.3D-01, 2.7D+00, 3.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.315830 16 N s 455 -2.011276 17 O s 238 1.155768 9 C dxy 195 1.147674 8 C px 223 -0.936588 9 C s 126 0.911235 5 C s 43 0.834926 2 N s 314 0.818084 12 N s 209 0.805443 8 C dxy 465 0.803714 17 O dxz Vector 502 Occ=0.000000D+00 E= 7.315811D+00 MO Center= 7.5D-01, -7.4D-01, 3.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.340844 2 N s 310 1.887894 12 N s 169 1.614547 7 C s 43 1.582025 2 N s 99 1.509570 4 C py 311 -1.515220 12 N px 41 1.489967 2 N py 430 1.417694 16 N s 281 -1.408011 11 C s 253 -1.276150 10 C px Vector 503 Occ=0.000000D+00 E= 7.351746D+00 MO Center= 1.3D-01, -1.6D+00, 9.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.490890 2 N s 310 -3.260379 12 N s 223 2.931245 9 C s 97 -2.852125 4 C s 99 2.854911 4 C py 253 2.227031 10 C px 41 1.995029 2 N py 43 1.970551 2 N s 252 1.807130 10 C s 195 -1.728140 8 C px Vector 504 Occ=0.000000D+00 E= 7.356731D+00 MO Center= -1.2D-01, 2.0D+00, 4.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 3.642847 12 N s 430 -3.443835 16 N s 426 -3.417665 16 N s 194 3.062982 8 C s 253 -2.703287 10 C px 281 -2.639088 11 C s 397 -2.199564 15 O s 428 2.096020 16 N py 196 1.723607 8 C py 195 -1.666643 8 C px Vector 505 Occ=0.000000D+00 E= 7.485753D+00 MO Center= 5.3D-01, 1.9D+00, 6.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.061933 15 O s 426 -4.739412 16 N s 225 -4.656048 9 C py 252 -4.444899 10 C s 196 3.574323 8 C py 398 -2.469530 15 O px 219 -2.414424 9 C s 223 2.309231 9 C s 240 -2.294544 9 C dyy 126 2.254604 5 C s Vector 506 Occ=0.000000D+00 E= 7.513204D+00 MO Center= 5.2D-01, 1.5D+00, 5.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 4.958642 15 O s 223 3.977144 9 C s 225 -3.906333 9 C py 126 3.632827 5 C s 281 3.296523 11 C s 253 3.159122 10 C px 194 -2.958595 8 C s 252 -2.859585 10 C s 196 2.786119 8 C py 219 -2.154478 9 C s Vector 507 Occ=0.000000D+00 E= 7.521730D+00 MO Center= -8.0D-01, -2.0D+00, -2.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.333875 2 N s 68 3.061333 3 O s 10 2.278610 1 O s 281 -2.279136 11 C s 368 1.990648 14 O s 484 -1.544040 18 O s 312 1.504703 12 N py 69 1.491891 3 O px 41 1.466874 2 N py 35 -1.369432 2 N s Vector 508 Occ=0.000000D+00 E= 7.528715D+00 MO Center= 1.4D+00, -4.1D-01, 5.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 3.337693 14 O s 314 2.288986 12 N s 484 -1.856769 18 O s 430 -1.718085 16 N s 10 -1.687373 1 O s 370 1.593284 14 O py 311 -1.557405 12 N px 43 -1.473835 2 N s 253 -1.479979 10 C px 281 -1.360076 11 C s Vector 509 Occ=0.000000D+00 E= 7.548281D+00 MO Center= 1.1D+00, 4.3D-01, 6.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 3.607237 13 O s 312 -3.291871 12 N py 254 3.249237 10 C py 455 -3.075664 17 O s 10 2.771410 1 O s 368 -2.712786 14 O s 225 2.075497 9 C py 196 -1.951776 8 C py 223 -1.648717 9 C s 98 1.570720 4 C px Vector 510 Occ=0.000000D+00 E= 7.573536D+00 MO Center= 1.8D-01, -7.5D-01, 1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.256782 9 C s 281 -4.804590 11 C s 68 -3.771075 3 O s 312 3.465495 12 N py 339 -3.376515 13 O s 10 3.242209 1 O s 98 3.240759 4 C px 40 -2.965494 2 N px 254 -2.902227 10 C py 368 2.867836 14 O s Vector 511 Occ=0.000000D+00 E= 7.582787D+00 MO Center= -1.4D+00, 4.1D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.332243 5 C s 223 -4.704194 9 C s 484 -4.195003 18 O s 455 4.124481 17 O s 195 3.801818 8 C px 98 3.761076 4 C px 427 -3.660494 16 N px 281 -3.603071 11 C s 10 3.571278 1 O s 68 -3.170893 3 O s Vector 512 Occ=0.000000D+00 E= 7.666114D+00 MO Center= -2.4D-02, 2.6D+00, 5.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -2.890784 16 N s 484 -2.846696 18 O s 194 2.793477 8 C s 427 -2.298147 16 N px 126 2.126860 5 C s 196 1.851696 8 C py 238 1.858322 9 C dxy 223 -1.791398 9 C s 455 1.712164 17 O s 209 1.549131 8 C dxy Vector 513 Occ=0.000000D+00 E= 7.693692D+00 MO Center= 9.9D-01, 2.3D+00, 8.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.239558 9 C px 195 2.687887 8 C px 399 2.408535 15 O py 412 -2.369146 15 O dxy 401 -2.349765 15 O s 545 -2.242281 23 H s 194 1.951358 8 C s 551 -1.807377 23 H px 406 1.782896 15 O dxy 254 -1.741813 10 C py Vector 514 Occ=0.000000D+00 E= 8.769906D+00 MO Center= 6.9D-01, -4.7D-01, 2.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.430513 11 C s 252 3.632386 10 C s 248 3.457846 10 C s 97 3.427766 4 C s 219 2.950796 9 C s 314 -2.714415 12 N s 281 2.365660 11 C s 93 2.281568 4 C s 223 2.230618 9 C s 169 2.113950 7 C s Vector 515 Occ=0.000000D+00 E= 8.809884D+00 MO Center= 1.6D-01, 2.8D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.203208 9 C s 194 4.054654 8 C s 223 3.403953 9 C s 97 -3.081466 4 C s 190 2.939439 8 C s 277 -2.766999 11 C s 93 -2.602713 4 C s 430 -2.329443 16 N s 43 2.253718 2 N s 236 -2.095432 9 C dzz Vector 516 Occ=0.000000D+00 E= 8.939603D+00 MO Center= -1.8D-01, 8.2D-03, -4.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.545645 10 C s 165 5.163606 7 C s 194 -3.726697 8 C s 97 -3.187148 4 C s 248 3.184911 10 C s 190 -3.131134 8 C s 169 2.862146 7 C s 161 2.773949 7 C s 126 -2.741913 5 C s 430 2.685138 16 N s Vector 517 Occ=0.000000D+00 E= 8.972751D+00 MO Center= -7.3D-01, -7.5D-02, -1.3D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.915070 7 C s 126 -5.733977 5 C s 169 5.647815 7 C s 161 3.969121 7 C s 252 -3.635753 10 C s 130 -2.495124 5 C s 182 -2.350516 7 C dyy 97 2.336867 4 C s 173 -2.341713 7 C dxx 176 -2.339293 7 C dyy Vector 518 Occ=0.000000D+00 E= 9.011864D+00 MO Center= -1.2D+00, -6.9D-02, -1.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.694639 5 C s 122 4.242568 5 C s 169 4.181074 7 C s 161 3.412848 7 C s 140 -3.006262 5 C dxx 143 -2.955300 5 C dyy 145 -2.866415 5 C dzz 139 -2.758490 5 C dzz 134 -2.713428 5 C dxx 137 -2.702712 5 C dyy Vector 519 Occ=0.000000D+00 E= 9.038195D+00 MO Center= -4.2D-02, 2.1D-01, 7.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.439330 8 C s 223 -7.026796 9 C s 97 -4.502664 4 C s 281 3.586420 11 C s 190 2.944933 8 C s 252 2.651993 10 C s 93 -2.631739 4 C s 219 -2.630409 9 C s 126 -2.320890 5 C s 277 2.176816 11 C s Vector 520 Occ=0.000000D+00 E= 9.137659D+00 MO Center= 3.5D-01, -5.9D-01, 1.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.935759 11 C s 97 7.372178 4 C s 252 6.919731 10 C s 223 -5.421794 9 C s 126 -5.026588 5 C s 194 4.589023 8 C s 277 -3.093260 11 C s 93 2.425699 4 C s 248 2.259007 10 C s 300 1.858154 11 C dzz Vector 521 Occ=0.000000D+00 E= 1.283878D+01 MO Center= 7.2D-01, -1.2D+00, 2.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 -5.320469 12 N s 39 5.228404 2 N s 306 -4.678115 12 N s 35 4.651465 2 N s 318 2.250972 12 N dxx 323 2.253440 12 N dzz 52 -2.233302 2 N dzz 47 -2.221685 2 N dxx 50 -2.231239 2 N dyy 321 2.230039 12 N dyy Vector 522 Occ=0.000000D+00 E= 1.285190D+01 MO Center= 7.0D-01, -5.5D-01, 3.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.442594 12 N s 306 4.685245 12 N s 39 4.476229 2 N s 35 3.870222 2 N s 426 -3.252666 16 N s 422 -2.800553 16 N s 318 -2.268567 12 N dxx 323 -2.271520 12 N dzz 321 -2.250989 12 N dyy 327 -1.927677 12 N dyy Vector 523 Occ=0.000000D+00 E= 1.287971D+01 MO Center= -1.3D+00, 1.2D+00, -9.0D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.409319 16 N s 422 5.798074 16 N s 39 3.754922 2 N s 35 2.856418 2 N s 434 -2.851348 16 N dxx 437 -2.859232 16 N dyy 439 -2.862896 16 N dzz 440 -2.486685 16 N dxx 445 -2.497237 16 N dzz 443 -2.454791 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.792823D+01 MO Center= 8.8D-01, -7.9D-01, 4.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -5.049569 12 N s 43 4.877340 2 N s 364 -3.469368 14 O s 339 -3.379826 13 O s 64 3.340370 3 O s 335 -3.354122 13 O s 6 3.265072 1 O s 343 3.265107 13 O s 368 -3.275645 14 O s 10 3.235615 1 O s Vector 525 Occ=0.000000D+00 E= 1.795267D+01 MO Center= -6.2D-01, 2.2D+00, 3.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.235026 16 N s 451 4.977698 17 O s 455 4.911847 17 O s 459 -4.279036 17 O s 480 3.968620 18 O s 484 3.812799 18 O s 314 -3.706222 12 N s 488 -3.544312 18 O s 223 -2.627142 9 C s 397 -2.553103 15 O s Vector 526 Occ=0.000000D+00 E= 1.796495D+01 MO Center= 5.1D-01, -1.8D+00, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.115858 2 N s 314 5.604068 12 N s 64 4.090999 3 O s 68 4.034792 3 O s 6 3.978192 1 O s 10 3.974721 1 O s 14 -3.867025 1 O s 335 3.531923 13 O s 339 3.522573 13 O s 72 -3.488540 3 O s Vector 527 Occ=0.000000D+00 E= 1.802998D+01 MO Center= 1.3D-01, 1.9D+00, 5.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.490897 15 O s 393 5.729393 15 O s 430 5.292640 16 N s 488 -4.599606 18 O s 484 4.310088 18 O s 480 4.019833 18 O s 223 3.739992 9 C s 314 3.029405 12 N s 252 -2.686149 10 C s 405 -2.605066 15 O dxx Vector 528 Occ=0.000000D+00 E= 1.814371D+01 MO Center= 1.1D+00, -1.5D+00, 3.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.777010 1 O s 343 -5.554422 13 O s 372 5.460225 14 O s 72 -4.944825 3 O s 316 4.480618 12 N py 10 -4.379305 1 O s 368 -4.324571 14 O s 339 4.302112 13 O s 68 3.933491 3 O s 335 3.786262 13 O s Vector 529 Occ=0.000000D+00 E= 1.815503D+01 MO Center= 5.0D-01, -1.3D+00, 2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -5.851013 3 O s 14 5.629723 1 O s 343 5.450428 13 O s 372 -5.347157 14 O s 316 -4.797474 12 N py 68 4.453411 3 O s 10 -4.310615 1 O s 44 -4.156488 2 N px 339 -4.041317 13 O s 368 3.982530 14 O s Vector 530 Occ=0.000000D+00 E= 1.818428D+01 MO Center= -1.2D+00, 2.3D+00, 1.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.017471 17 O s 488 -6.714620 18 O s 455 -6.181922 17 O s 484 5.345532 18 O s 451 -4.874366 17 O s 480 4.281043 18 O s 431 -4.239859 16 N px 432 -3.653224 16 N py 397 -2.768549 15 O s 72 -2.612050 3 O s Vector 531 Occ=0.000000D+00 E= 3.554498D+01 MO Center= -1.1D+00, -7.1D-02, -2.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.668215 7 C s 169 5.772750 7 C s 161 5.277334 7 C s 157 -4.292873 7 C s 126 3.319370 5 C s 184 -2.947606 7 C dzz 182 -2.844842 7 C dyy 133 2.757038 5 C pz 179 -2.762397 7 C dxx 178 -2.653928 7 C dzz Vector 532 Occ=0.000000D+00 E= 3.569868D+01 MO Center= 3.7D-01, -3.5D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.469051 11 C s 194 4.159112 8 C s 97 4.043307 4 C s 252 3.835608 10 C s 126 3.734248 5 C s 169 3.288395 7 C s 219 3.030418 9 C s 273 -2.683427 11 C s 281 2.617953 11 C s 314 -2.186953 12 N s Vector 533 Occ=0.000000D+00 E= 3.615511D+01 MO Center= 3.9D-01, -2.3D-02, 2.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.175293 9 C s 277 -3.964418 11 C s 223 3.278369 9 C s 281 -3.265013 11 C s 215 -2.876343 9 C s 194 2.854214 8 C s 273 2.732094 11 C s 97 -2.410044 4 C s 190 2.220554 8 C s 237 -2.095846 9 C dxx Vector 534 Occ=0.000000D+00 E= 3.625165D+01 MO Center= -6.5D-03, 3.0D-01, -8.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.995596 10 C s 194 -6.061312 8 C s 126 4.172155 5 C s 165 -3.896559 7 C s 281 -3.447211 11 C s 190 -3.188384 8 C s 248 3.130878 10 C s 314 -3.110307 12 N s 186 2.813033 8 C s 244 -2.772253 10 C s Vector 535 Occ=0.000000D+00 E= 3.634840D+01 MO Center= -1.4D-01, -4.1D-01, -5.0D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.144361 4 C s 223 5.287796 9 C s 194 -4.841701 8 C s 252 -3.900278 10 C s 93 3.726828 4 C s 281 -3.326675 11 C s 89 -3.259046 4 C s 43 -3.061942 2 N s 114 -2.838955 4 C dyy 116 -2.347142 4 C dzz Vector 536 Occ=0.000000D+00 E= 3.669095D+01 MO Center= -1.7D-01, -9.8D-02, -2.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.262087 5 C s 252 -5.125977 10 C s 122 4.355352 5 C s 223 4.129176 9 C s 281 3.871660 11 C s 248 -3.817651 10 C s 165 -3.458011 7 C s 118 -3.370767 5 C s 97 -3.345083 4 C s 194 -3.224785 8 C s Vector 537 Occ=0.000000D+00 E= 3.684796D+01 MO Center= -2.6D-01, -6.6D-02, -1.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.433366 5 C s 97 4.057244 4 C s 194 3.839777 8 C s 165 -3.422723 7 C s 223 -3.164759 9 C s 93 3.132580 4 C s 281 -3.022024 11 C s 190 2.999363 8 C s 219 -2.818576 9 C s 43 -2.587473 2 N s Vector 538 Occ=0.000000D+00 E= 5.106904D+01 MO Center= 3.0D-03, -1.4D+00, 2.7D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.644421 2 N s 310 -4.665279 12 N s 35 4.180606 2 N s 31 -3.493948 2 N s 306 -2.988697 12 N s 302 2.476552 12 N s 426 -2.418781 16 N s 58 -2.189616 2 N dzz 56 -2.158454 2 N dyy 53 -2.136719 2 N dxx Vector 539 Occ=0.000000D+00 E= 5.113219D+01 MO Center= 7.1D-01, 7.1D-01, 4.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.322903 12 N s 426 -5.842498 16 N s 306 3.843766 12 N s 422 -3.404999 16 N s 302 -3.229055 12 N s 418 2.934552 16 N s 39 2.118061 2 N s 329 -2.050879 12 N dzz 324 -2.025890 12 N dxx 327 -1.970345 12 N dyy Vector 540 Occ=0.000000D+00 E= 5.140047D+01 MO Center= -6.0D-01, 1.5D-01, 8.2D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.827725 16 N s 39 5.750786 2 N s 310 3.756389 12 N s 422 3.603432 16 N s 418 -3.142964 16 N s 35 3.008617 2 N s 31 -2.620267 2 N s 306 2.350569 12 N s 440 -2.090349 16 N dxx 445 -2.095889 16 N dzz Vector 541 Occ=0.000000D+00 E= 6.772008D+01 MO Center= 1.2D+00, -1.4D+00, 4.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.910631 12 N s 43 -6.120202 2 N s 368 4.031843 14 O s 343 -3.948625 13 O s 339 3.682723 13 O s 10 -3.572894 1 O s 372 -3.402453 14 O s 68 -3.321384 3 O s 72 3.318802 3 O s 14 3.170960 1 O s Vector 542 Occ=0.000000D+00 E= 6.784342D+01 MO Center= -9.0D-02, 9.0D-01, 2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.309411 16 N s 314 -5.660042 12 N s 43 -4.070821 2 N s 455 3.937444 17 O s 459 -3.798217 17 O s 484 3.147604 18 O s 343 3.054278 13 O s 488 -3.011461 18 O s 339 -2.972641 13 O s 68 -2.747482 3 O s Vector 543 Occ=0.000000D+00 E= 6.789899D+01 MO Center= -4.5D-01, -6.4D-04, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.728778 2 N s 430 6.758003 16 N s 314 4.184073 12 N s 459 -3.718467 17 O s 14 -3.688757 1 O s 455 3.675866 17 O s 10 3.562545 1 O s 484 2.951257 18 O s 68 2.936169 3 O s 72 -2.851380 3 O s Vector 544 Occ=0.000000D+00 E= 6.824037D+01 MO Center= -2.9D-01, 2.1D+00, 3.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -6.631704 18 O s 397 6.412595 15 O s 484 5.335704 18 O s 430 4.625957 16 N s 223 4.404830 9 C s 393 3.718470 15 O s 389 -3.283338 15 O s 431 -3.198340 16 N px 480 3.156788 18 O s 252 -2.989748 10 C s Vector 545 Occ=0.000000D+00 E= 6.848512D+01 MO Center= 1.9D+00, -8.8D-01, 6.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 7.436251 13 O s 372 -7.336001 14 O s 316 -6.234951 12 N py 368 5.241856 14 O s 339 -5.208169 13 O s 14 -5.081915 1 O s 72 3.979744 3 O s 10 3.530534 1 O s 335 -3.031122 13 O s 364 2.999400 14 O s Vector 546 Occ=0.000000D+00 E= 6.855597D+01 MO Center= -2.2D-01, -2.2D+00, -6.2D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -7.970692 3 O s 14 7.805666 1 O s 44 -5.688513 2 N px 68 5.630219 3 O s 10 -5.410209 1 O s 343 4.994698 13 O s 372 -4.892454 14 O s 316 -4.536382 12 N py 339 -3.394752 13 O s 368 3.310208 14 O s Vector 547 Occ=0.000000D+00 E= 6.879419D+01 MO Center= -8.3D-01, 2.5D+00, 3.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.120057 17 O s 488 -6.656923 18 O s 455 -6.589305 17 O s 484 4.778633 18 O s 397 -4.666440 15 O s 431 -4.497996 16 N px 432 -4.220544 16 N py 451 -3.373289 17 O s 447 3.017163 17 O s 433 -2.815539 16 N pz center of mass -------------- x = 0.04567765 y = 0.00868498 z = 0.05209513 moments of inertia (a.u.) ------------------ 4060.470510080584 6.151313505762 -1056.895097203439 6.151313505762 3651.579964706335 -339.064104212452 -1056.895097203439 -339.064104212452 6386.049210367138 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 -0.299522 -0.910517 -0.910517 1.521511 1 0 1 0 0.297303 -0.599011 -0.599011 1.495324 1 0 0 1 -0.601953 -0.149515 -0.149515 -0.302924 2 2 0 0 -106.847794 -812.365719 -812.365719 1517.883644 2 1 1 0 0.697785 2.900804 2.900804 -5.103823 2 1 0 1 -10.124364 -279.817990 -279.817990 549.511616 2 0 2 0 -107.473328 -916.624481 -916.624481 1725.775635 2 0 1 1 -2.430696 -87.424559 -87.424559 172.418422 2 0 0 2 -75.613520 -223.553526 -223.553526 371.493533 Line search: step= 1.00 grad=-2.4D-06 hess= 9.0D-07 energy= -961.313363 mode=accept new step= 1.00 predicted energy= -961.313363 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 17 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.53160933 -3.67192028 -0.08244929 2 N 7.0000 -1.13735293 -2.64165171 -0.41670428 3 O 8.0000 -2.28698173 -2.66528462 -0.89070849 4 C 6.0000 -0.51717227 -1.36651939 -0.26068506 5 C 6.0000 -1.26088535 -0.15142417 -0.74220379 6 H 1.0000 -2.30647274 -0.23150495 -0.45096241 7 C 6.0000 -1.22086309 -0.03647215 -2.28600132 8 C 6.0000 -0.68128405 1.07922590 -0.08002678 9 C 6.0000 0.63275935 1.13829336 0.44232092 10 C 6.0000 1.38087940 -0.07447332 0.50617363 11 C 6.0000 0.73440366 -1.30410083 0.25691043 12 N 7.0000 2.74227500 -0.12022657 0.93227047 13 O 8.0000 3.39144458 0.92799071 1.01630537 14 O 8.0000 3.23869304 -1.23509886 1.18203135 15 O 8.0000 1.12078512 2.26383757 0.91841629 16 N 7.0000 -1.48883083 2.19773336 -0.04968466 17 O 8.0000 -1.04697515 3.30624602 0.43968206 18 O 8.0000 -2.64618618 2.14618533 -0.49926676 19 H 1.0000 -1.68327637 -0.91196833 -2.73852737 20 H 1.0000 -0.18977402 0.03678876 -2.63453790 21 H 1.0000 -1.76533915 0.84952382 -2.60828680 22 H 1.0000 1.25934810 -2.21246638 0.50106910 23 H 1.0000 0.35763598 2.92710969 0.81876176 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1268.7986779027 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.5215112153 1.4953242477 -0.3029238228 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94035E-07 Largest S eigenvalue : 5.56927E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.94D-07 9.97D-07 1.18D-06 1.68D-06 3.89D-06 5.57D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 23355.1 Time prior to 1st pass: 23355.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.3133633082 -2.23D+03 5.74D-06 2.02D-06 23446.2 d= 0,ls=0.0,diis 2 -961.3133618678 1.44D-06 4.31D-06 1.72D-05 23537.1 d= 0,ls=0.0,diis 3 -961.3133634963 -1.63D-06 2.82D-07 5.55D-08 23627.9 d= 0,ls=0.0,diis 4 -961.3133635008 -4.49D-09 8.71D-08 1.01D-08 23718.5 Total DFT energy = -961.313363500808 One electron energy = -3851.767836056930 Coulomb energy = 1742.895196118769 Exchange-Corr. energy = -121.239401465313 Nuclear repulsion energy = 1268.798677902666 Numeric. integr. density = 126.000001854084 Total iterative time = 363.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.906057D+01 MO Center= 1.1D+00, 2.3D+00, 9.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552722 15 O s 389 0.463102 15 O s 397 0.048046 15 O s 223 0.029961 9 C s Vector 2 Occ=2.000000D+00 E=-1.904071D+01 MO Center= -2.3D+00, -2.7D+00, -8.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552702 3 O s 60 0.463230 3 O s 72 -0.059068 3 O s 68 0.045796 3 O s 43 0.039367 2 N s 44 -0.030255 2 N px Vector 3 Occ=2.000000D+00 E=-1.903974D+01 MO Center= -1.0D+00, 3.3D+00, 4.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552717 17 O s 447 0.463194 17 O s 459 -0.060570 17 O s 455 0.047745 17 O s 430 0.045301 16 N s Vector 4 Occ=2.000000D+00 E=-1.903732D+01 MO Center= -5.3D-01, -3.7D+00, -8.2D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552702 1 O s 2 0.463233 1 O s 14 -0.060814 1 O s 10 0.045976 1 O s 43 0.045644 2 N s Vector 5 Occ=2.000000D+00 E=-1.903676D+01 MO Center= -2.6D+00, 2.1D+00, -5.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552707 18 O s 476 0.463214 18 O s 488 -0.060133 18 O s 484 0.046834 18 O s 430 0.043686 16 N s 431 -0.028882 16 N px Vector 6 Occ=2.000000D+00 E=-1.903386D+01 MO Center= 3.4D+00, 9.3D-01, 1.0D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552695 13 O s 331 0.463241 13 O s 343 -0.059912 13 O s 339 0.045125 13 O s 314 0.042343 12 N s 316 0.033019 12 N py Vector 7 Occ=2.000000D+00 E=-1.903173D+01 MO Center= 3.2D+00, -1.2D+00, 1.2D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552698 14 O s 360 0.463240 14 O s 372 -0.057129 14 O s 368 0.045222 14 O s 314 0.041891 12 N s 316 -0.030253 12 N py Vector 8 Occ=2.000000D+00 E=-1.443408D+01 MO Center= -1.1D+00, -2.6D+00, -4.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559278 2 N s 31 0.457657 2 N s 39 0.054304 2 N s Vector 9 Occ=2.000000D+00 E=-1.443280D+01 MO Center= 2.7D+00, -1.2D-01, 9.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559283 12 N s 302 0.457663 12 N s 310 0.052095 12 N s Vector 10 Occ=2.000000D+00 E=-1.442944D+01 MO Center= -1.5D+00, 2.2D+00, -5.0D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559285 16 N s 418 0.457626 16 N s 426 0.054964 16 N s Vector 11 Occ=2.000000D+00 E=-1.018305D+01 MO Center= 6.3D-01, 1.1D+00, 4.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565316 9 C s 215 0.452709 9 C s 219 0.038549 9 C s 223 0.033197 9 C s Vector 12 Occ=2.000000D+00 E=-1.012285D+01 MO Center= 1.4D+00, -7.5D-02, 5.1D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.565163 10 C s 244 0.452386 10 C s 252 0.059791 10 C s 248 0.033611 10 C s 314 -0.030950 12 N s Vector 13 Occ=2.000000D+00 E=-1.012211D+01 MO Center= -6.8D-01, 1.1D+00, -8.0D-02, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565211 8 C s 186 0.452420 8 C s 194 0.059344 8 C s 190 0.031348 8 C s Vector 14 Occ=2.000000D+00 E=-1.011962D+01 MO Center= -5.2D-01, -1.4D+00, -2.6D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565054 4 C s 89 0.452306 4 C s 97 0.063617 4 C s 43 -0.032289 2 N s 93 0.031481 4 C s Vector 15 Occ=2.000000D+00 E=-1.010467D+01 MO Center= 7.3D-01, -1.3D+00, 2.6D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564915 11 C s 273 0.452419 11 C s 277 0.041090 11 C s 281 0.031788 11 C s Vector 16 Occ=2.000000D+00 E=-1.010360D+01 MO Center= -1.3D+00, -1.5D-01, -7.4D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565304 5 C s 118 0.452491 5 C s 126 0.038797 5 C s 122 0.036836 5 C s 165 -0.025573 7 C s Vector 17 Occ=2.000000D+00 E=-1.006744D+01 MO Center= -1.2D+00, -3.6D-02, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565199 7 C s 157 0.452923 7 C s 165 0.064604 7 C s 161 0.031091 7 C s 169 0.028237 7 C s Vector 18 Occ=2.000000D+00 E=-1.103584D+00 MO Center= -1.3D+00, -2.9D+00, -4.5D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.393022 2 N s 64 0.265003 3 O s 6 0.261424 1 O s 10 0.157881 1 O s 39 0.156758 2 N s 68 0.155891 3 O s 31 -0.139796 2 N s 43 0.106292 2 N s 30 -0.092526 2 N s 60 -0.091021 3 O s Vector 19 Occ=2.000000D+00 E=-1.100526D+00 MO Center= 3.0D+00, -1.0D-01, 1.0D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.391891 12 N s 335 0.268042 13 O s 364 0.255238 14 O s 310 0.163662 12 N s 339 0.155940 13 O s 368 0.151687 14 O s 302 -0.139778 12 N s 314 0.099584 12 N s 301 -0.092525 12 N s 331 -0.091973 13 O s Vector 20 Occ=2.000000D+00 E=-1.094382D+00 MO Center= -1.6D+00, 2.4D+00, -5.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.387562 16 N s 480 0.274788 18 O s 451 0.243760 17 O s 484 0.170681 18 O s 426 0.165844 16 N s 455 0.141372 17 O s 418 -0.137806 16 N s 430 0.115994 16 N s 476 -0.094874 18 O s 417 -0.091076 16 N s Vector 21 Occ=2.000000D+00 E=-9.854705D-01 MO Center= 7.6D-01, 2.1D+00, 7.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.476864 15 O s 397 0.333297 15 O s 389 -0.162504 15 O s 219 0.159486 9 C s 223 0.150340 9 C s 388 -0.105245 15 O s 480 -0.102367 18 O s 252 -0.096027 10 C s 225 -0.094943 9 C py 484 -0.077472 18 O s Vector 22 Occ=2.000000D+00 E=-9.283088D-01 MO Center= -1.3D+00, -3.0D+00, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.357223 1 O s 64 -0.355423 3 O s 10 0.269745 1 O s 68 -0.268123 3 O s 36 0.165876 2 N px 2 -0.122468 1 O s 60 0.121694 3 O s 32 0.115712 2 N px 37 -0.096196 2 N py 1 -0.079308 1 O s Vector 23 Occ=2.000000D+00 E=-9.235239D-01 MO Center= 3.0D+00, -1.1D-01, 1.0D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 364 -0.355268 14 O s 335 0.350131 13 O s 368 -0.263036 14 O s 339 0.256374 13 O s 308 0.204144 12 N py 304 0.142823 12 N py 360 0.121549 14 O s 331 -0.119550 13 O s 359 0.078714 14 O s 330 -0.077442 13 O s Vector 24 Occ=2.000000D+00 E=-9.149861D-01 MO Center= -1.4D+00, 2.5D+00, 8.2D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.376073 17 O s 480 -0.319899 18 O s 455 0.283564 17 O s 484 -0.247377 18 O s 423 0.138626 16 N px 447 -0.128184 17 O s 393 -0.118941 15 O s 476 0.109618 18 O s 424 0.101408 16 N py 419 0.096045 16 N px Vector 25 Occ=2.000000D+00 E=-7.903715D-01 MO Center= -5.9D-02, -1.9D-01, -3.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.221646 4 C s 248 0.196508 10 C s 277 0.197444 11 C s 190 0.195314 8 C s 122 0.175290 5 C s 219 0.133870 9 C s 393 -0.102552 15 O s 89 -0.081585 4 C s 252 0.078627 10 C s 397 -0.078435 15 O s Vector 26 Occ=2.000000D+00 E=-7.338372D-01 MO Center= -1.5D-01, 7.0D-01, 9.1D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.261306 8 C s 248 -0.199164 10 C s 430 -0.170240 16 N s 277 -0.163360 11 C s 422 0.141901 16 N s 480 -0.137450 18 O s 451 -0.134873 17 O s 424 -0.124831 16 N py 484 -0.117686 18 O s 194 0.113272 8 C s Vector 27 Occ=2.000000D+00 E=-7.211131D-01 MO Center= 1.5D-01, -7.1D-01, 2.9D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.253304 4 C s 248 -0.211500 10 C s 43 -0.155928 2 N s 219 -0.148210 9 C s 314 0.126499 12 N s 37 0.123787 2 N py 252 -0.122719 10 C s 35 0.119202 2 N s 64 -0.118689 3 O s 6 -0.109229 1 O s Vector 28 Occ=2.000000D+00 E=-6.524956D-01 MO Center= -1.0D+00, -1.2D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.292883 7 C s 122 0.240914 5 C s 422 -0.135973 16 N s 169 0.124980 7 C s 43 0.120394 2 N s 430 0.116537 16 N s 35 -0.114082 2 N s 451 0.109727 17 O s 157 -0.106797 7 C s 6 0.099231 1 O s Vector 29 Occ=2.000000D+00 E=-6.195765D-01 MO Center= 8.0D-01, -1.3D-01, 3.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.221902 12 N s 219 -0.174081 9 C s 307 -0.149196 12 N px 335 -0.145532 13 O s 364 -0.145733 14 O s 249 0.144072 10 C px 277 -0.142372 11 C s 368 -0.134258 14 O s 35 0.133081 2 N s 339 -0.128862 13 O s Vector 30 Occ=2.000000D+00 E=-5.963616D-01 MO Center= 2.0D-01, -2.5D-01, 1.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 -0.284485 11 C s 219 0.279532 9 C s 35 0.168465 2 N s 250 0.124682 10 C py 64 -0.123953 3 O s 393 -0.115269 15 O s 68 -0.112887 3 O s 273 0.103105 11 C s 223 0.096443 9 C s 94 -0.095069 4 C px Vector 31 Occ=2.000000D+00 E=-5.517599D-01 MO Center= -7.5D-01, 1.3D-01, -1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.306191 7 C s 122 -0.207363 5 C s 422 0.115336 16 N s 157 -0.107530 7 C s 165 0.100065 7 C s 306 -0.098532 12 N s 219 0.097933 9 C s 126 -0.093894 5 C s 125 -0.093160 5 C pz 455 -0.093315 17 O s Vector 32 Occ=2.000000D+00 E=-5.105630D-01 MO Center= -3.4D-01, 1.4D+00, 1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.201617 16 N s 480 -0.171206 18 O s 484 -0.168071 18 O s 395 -0.150107 15 O py 190 -0.146314 8 C s 220 0.145545 9 C px 194 -0.127633 8 C s 455 -0.125653 17 O s 426 0.124348 16 N s 122 0.115365 5 C s Vector 33 Occ=2.000000D+00 E=-4.784807D-01 MO Center= 6.8D-01, -5.8D-01, 2.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.219468 12 N s 35 -0.182903 2 N s 339 -0.182657 13 O s 248 -0.178389 10 C s 335 -0.171972 13 O s 68 0.170914 3 O s 64 0.158694 3 O s 368 -0.155876 14 O s 364 -0.147788 14 O s 93 0.142272 4 C s Vector 34 Occ=2.000000D+00 E=-4.522245D-01 MO Center= -3.2D-01, -2.6D-01, 6.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.158180 3 O s 455 0.137513 17 O s 64 0.136721 3 O s 451 0.136881 17 O s 169 -0.129317 7 C s 10 0.128364 1 O s 484 0.125193 18 O s 35 -0.123946 2 N s 368 0.123363 14 O s 422 -0.118748 16 N s Vector 35 Occ=2.000000D+00 E=-4.409513D-01 MO Center= -6.2D-02, -2.5D-01, 1.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 395 0.182653 15 O py 10 0.179759 1 O s 6 0.166454 1 O s 399 0.128449 15 O py 391 0.125738 15 O py 37 0.124992 2 N py 277 -0.124280 11 C s 451 -0.123242 17 O s 455 -0.112043 17 O s 248 0.108287 10 C s Vector 36 Occ=2.000000D+00 E=-4.332178D-01 MO Center= 6.4D-01, 7.4D-01, 3.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 0.142257 13 O s 424 0.134562 16 N py 221 0.133032 9 C py 335 0.128269 13 O s 430 0.126413 16 N s 455 -0.123123 17 O s 250 -0.119176 10 C py 220 -0.110530 9 C px 278 0.106288 11 C px 451 -0.105205 17 O s Vector 37 Occ=2.000000D+00 E=-4.217562D-01 MO Center= -2.3D-01, -8.3D-02, 3.1D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.240066 7 C s 425 -0.177887 16 N pz 130 -0.151438 5 C s 38 -0.145970 2 N pz 126 0.143764 5 C s 309 -0.135070 12 N pz 43 0.127653 2 N s 133 0.123891 5 C pz 430 0.118436 16 N s 421 -0.116715 16 N pz Vector 38 Occ=2.000000D+00 E=-4.172497D-01 MO Center= -1.2D+00, -9.9D-01, -3.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.250994 2 N pz 34 0.164783 2 N pz 42 0.159523 2 N pz 425 -0.152038 16 N pz 9 0.128806 1 O pz 67 0.107057 3 O pz 421 -0.099823 16 N pz 429 -0.098424 16 N pz 13 0.096287 1 O pz 65 -0.092231 3 O px Vector 39 Occ=2.000000D+00 E=-4.123135D-01 MO Center= 2.0D+00, -3.3D-01, 7.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.199807 12 N px 309 -0.183111 12 N pz 303 0.132348 12 N px 313 -0.131598 12 N pz 367 -0.125031 14 O pz 368 -0.124451 14 O s 305 -0.119819 12 N pz 364 -0.107034 14 O s 338 -0.103213 13 O pz 366 0.097262 14 O py Vector 40 Occ=2.000000D+00 E=-4.107218D-01 MO Center= 7.3D-01, -4.2D-02, 3.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 0.203184 12 N pz 425 -0.165186 16 N pz 305 0.133370 12 N pz 368 -0.133456 14 O s 313 0.122892 12 N pz 364 -0.113086 14 O s 429 -0.109596 16 N pz 421 -0.108470 16 N pz 169 0.106271 7 C s 338 0.106428 13 O pz Vector 41 Occ=2.000000D+00 E=-4.055962D-01 MO Center= -1.3D+00, -1.9D-01, -3.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 0.183148 18 O s 423 0.177224 16 N px 36 -0.161955 2 N px 480 0.154008 18 O s 68 -0.150560 3 O s 64 -0.123425 3 O s 481 -0.118599 18 O px 419 0.117177 16 N px 93 0.114540 4 C s 32 -0.106521 2 N px Vector 42 Occ=2.000000D+00 E=-3.935719D-01 MO Center= -1.4D+00, -3.3D-01, -3.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.174123 1 O s 484 -0.172159 18 O s 68 -0.160874 3 O s 36 -0.154763 2 N px 423 -0.155135 16 N px 169 0.146394 7 C s 8 -0.140707 1 O py 481 0.134733 18 O px 455 0.133773 17 O s 65 0.131754 3 O px Vector 43 Occ=2.000000D+00 E=-3.903322D-01 MO Center= 2.2D+00, -1.1D-01, 7.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -0.243875 13 O s 308 0.224048 12 N py 335 -0.190568 13 O s 368 0.184118 14 O s 337 -0.162673 13 O py 316 -0.158041 12 N py 304 0.145860 12 N py 364 0.137438 14 O s 336 -0.133852 13 O px 366 -0.127229 14 O py Vector 44 Occ=2.000000D+00 E=-3.717570D-01 MO Center= -5.6D-01, 6.7D-01, -1.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.143180 15 O px 481 -0.135575 18 O px 397 0.134529 15 O s 124 0.127963 5 C py 484 0.126098 18 O s 393 0.120723 15 O s 430 0.113880 16 N s 398 0.109807 15 O px 190 0.105739 8 C s 10 0.102782 1 O s Vector 45 Occ=2.000000D+00 E=-3.449080D-01 MO Center= -3.1D-01, -2.8D-01, -6.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 0.144929 7 C px 123 0.138168 5 C px 278 0.124333 11 C px 250 -0.118294 10 C py 158 0.104117 7 C px 147 -0.103265 6 H s 515 0.100642 20 H s 119 0.097178 5 C px 279 0.094339 11 C py 94 -0.091157 4 C px Vector 46 Occ=2.000000D+00 E=-3.284675D-01 MO Center= 1.4D-01, 3.2D-01, -1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.132718 11 C py 396 0.126966 15 O pz 222 0.125818 9 C pz 250 -0.123362 10 C py 125 0.118081 5 C pz 400 0.112463 15 O pz 169 -0.111087 7 C s 164 -0.110511 7 C pz 395 -0.099962 15 O py 275 0.094875 11 C py Vector 47 Occ=2.000000D+00 E=-3.199675D-01 MO Center= 1.4D-01, 4.6D-01, -2.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.203347 15 O pz 400 0.169547 15 O pz 392 0.139431 15 O pz 163 -0.134074 7 C py 279 -0.123333 11 C py 221 -0.103858 9 C py 525 -0.102084 21 H s 535 0.097959 22 H s 159 -0.096542 7 C py 222 0.091355 9 C pz Vector 48 Occ=2.000000D+00 E=-3.123196D-01 MO Center= 1.7D-02, 1.0D+00, -3.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.215318 15 O px 398 0.172534 15 O px 390 0.148889 15 O px 505 0.134832 19 H s 222 -0.132040 9 C pz 397 0.128761 15 O s 164 -0.122318 7 C pz 396 -0.114124 15 O pz 400 -0.103214 15 O pz 125 0.101348 5 C pz Vector 49 Occ=2.000000D+00 E=-2.893975D-01 MO Center= -4.7D-01, 2.5D-01, -8.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.202857 7 C s 125 0.189910 5 C pz 164 -0.161944 7 C pz 515 0.150990 20 H s 430 -0.142664 16 N s 396 -0.131651 15 O pz 121 0.126645 5 C pz 162 0.126882 7 C px 130 0.117858 5 C s 168 -0.117334 7 C pz Vector 50 Occ=2.000000D+00 E=-2.710401D-01 MO Center= -8.4D-01, 5.7D-02, -1.2D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.191536 7 C py 525 0.164355 21 H s 124 -0.156620 5 C py 167 0.140785 7 C py 159 0.138380 7 C py 505 -0.132954 19 H s 128 -0.126761 5 C py 394 0.120061 15 O px 524 0.118732 21 H s 120 -0.105228 5 C py Vector 51 Occ=2.000000D+00 E=-2.565985D-01 MO Center= -8.0D-01, 1.8D-01, -9.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.193760 5 C px 162 -0.162407 7 C px 127 0.148041 5 C px 147 -0.148223 6 H s 515 -0.145180 20 H s 119 0.133045 5 C px 158 -0.116955 7 C px 166 -0.116604 7 C px 146 -0.113342 6 H s 514 -0.103915 20 H s Vector 52 Occ=2.000000D+00 E=-2.264859D-01 MO Center= 5.2D-01, -4.3D-01, 1.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.209182 11 C pz 251 0.170303 10 C pz 284 0.151586 11 C pz 169 -0.143707 7 C s 255 0.140696 10 C pz 276 0.137452 11 C pz 96 0.128076 4 C pz 396 -0.127919 15 O pz 400 -0.119183 15 O pz 247 0.111275 10 C pz Vector 53 Occ=2.000000D+00 E=-2.115851D-01 MO Center= -1.7D-01, 9.0D-01, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.221569 16 N s 452 -0.181259 17 O px 456 -0.170449 17 O px 169 0.163537 7 C s 336 0.151806 13 O px 453 0.151857 17 O py 482 0.151257 18 O py 486 0.141341 18 O py 457 0.137841 17 O py 340 0.136570 13 O px Vector 54 Occ=2.000000D+00 E=-2.020465D-01 MO Center= -1.4D+00, -1.2D+00, -3.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.252495 2 N s 66 -0.232936 3 O py 70 -0.219902 3 O py 8 -0.177258 1 O py 62 -0.163822 3 O py 430 -0.156773 16 N s 12 -0.153975 1 O py 482 -0.150355 18 O py 103 0.139535 4 C py 486 -0.140106 18 O py Vector 55 Occ=2.000000D+00 E=-2.008751D-01 MO Center= -1.6D+00, 1.8D+00, -6.3D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.271710 17 O pz 458 0.257280 17 O pz 483 -0.241264 18 O pz 487 -0.220657 18 O pz 450 0.187346 17 O pz 479 -0.166190 18 O pz 453 -0.106595 17 O py 133 -0.105936 5 C pz 481 0.100469 18 O px 457 -0.097620 17 O py Vector 56 Occ=2.000000D+00 E=-1.983340D-01 MO Center= -1.2D+00, -2.8D+00, -4.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.283570 1 O pz 67 -0.268722 3 O pz 13 0.260052 1 O pz 71 -0.248428 3 O pz 5 0.195224 1 O pz 63 -0.184834 3 O pz 65 0.125363 3 O px 69 0.113746 3 O px 7 -0.093204 1 O px 61 0.086939 3 O px Vector 57 Occ=2.000000D+00 E=-1.933587D-01 MO Center= 2.7D+00, -1.8D-01, 9.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 0.250593 14 O px 338 0.245484 13 O pz 314 0.235550 12 N s 369 0.232514 14 O px 342 0.223714 13 O pz 367 -0.182723 14 O pz 361 0.175163 14 O px 334 0.169556 13 O pz 371 -0.168401 14 O pz 257 -0.167401 10 C px Vector 58 Occ=2.000000D+00 E=-1.919090D-01 MO Center= 2.1D+00, 1.4D-01, 8.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 367 0.248653 14 O pz 371 0.229277 14 O pz 336 0.184918 13 O px 363 0.172092 14 O pz 340 0.161619 13 O px 252 0.158333 10 C s 338 -0.148539 13 O pz 482 -0.147075 18 O py 430 -0.144126 16 N s 365 0.142515 14 O px Vector 59 Occ=2.000000D+00 E=-1.824437D-01 MO Center= -8.3D-01, 1.8D+00, 1.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.289514 18 O py 486 0.274630 18 O py 452 0.228734 17 O px 456 0.211358 17 O px 478 0.201354 18 O py 488 -0.174396 18 O s 448 0.158879 17 O px 132 -0.151460 5 C py 431 -0.142448 16 N px 430 0.116122 16 N s Vector 60 Occ=2.000000D+00 E=-1.783208D-01 MO Center= -1.3D+00, -2.8D+00, -4.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.303122 3 O py 70 0.290001 3 O py 7 -0.267035 1 O px 11 -0.242520 1 O px 62 0.210602 3 O py 72 0.196274 3 O s 3 -0.187184 1 O px 44 0.184584 2 N px 14 -0.145596 1 O s 287 0.128434 11 C py Vector 61 Occ=2.000000D+00 E=-1.679903D-01 MO Center= 2.4D+00, 4.7D-01, 8.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.230401 13 O px 340 0.223442 13 O px 337 -0.213397 13 O py 365 -0.189640 14 O px 369 -0.189797 14 O px 341 -0.184387 13 O py 366 -0.177184 14 O py 316 0.165994 12 N py 332 0.158132 13 O px 333 -0.150901 13 O py Vector 62 Occ=2.000000D+00 E=-1.573013D-01 MO Center= -2.7D-01, 7.4D-01, 1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.197475 8 C pz 396 -0.185910 15 O pz 400 -0.181293 15 O pz 197 0.165114 8 C pz 201 0.138821 8 C pz 96 -0.130185 4 C pz 189 0.129678 8 C pz 392 -0.127284 15 O pz 222 0.120729 9 C pz 483 -0.119830 18 O pz Vector 63 Occ=2.000000D+00 E=-1.061876D-01 MO Center= 3.2D-02, -6.0D-02, 2.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 255 0.210700 10 C pz 251 0.205109 10 C pz 96 -0.172656 4 C pz 100 -0.172103 4 C pz 197 -0.162856 8 C pz 193 -0.156801 8 C pz 247 0.134638 10 C pz 259 0.115960 10 C pz 92 -0.112977 4 C pz 487 0.108951 18 O pz Vector 64 Occ=0.000000D+00 E= 8.704352D-03 MO Center= -5.3D-01, -1.0D+00, -8.0D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.238303 2 N pz 288 -0.231972 11 C pz 507 0.220158 19 H s 38 0.211948 2 N pz 284 -0.211811 11 C pz 43 0.207807 2 N s 71 -0.181426 3 O pz 131 -0.179781 5 C px 280 -0.177915 11 C pz 13 -0.166928 1 O pz Vector 65 Occ=0.000000D+00 E= 1.917490D-02 MO Center= 8.9D-01, 6.0D-01, 4.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 313 0.254387 12 N pz 309 0.223567 12 N pz 126 0.219582 5 C s 429 0.210025 16 N pz 149 -0.196482 6 H s 342 -0.186929 13 O pz 425 0.184502 16 N pz 226 -0.180000 9 C pz 371 -0.178284 14 O pz 133 0.170329 5 C pz Vector 66 Occ=0.000000D+00 E= 7.419715D-02 MO Center= 1.5D-01, -1.2D-01, -4.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.011970 7 C s 130 -1.206505 5 C s 133 0.924761 5 C pz 527 -0.799242 21 H s 507 -0.792693 19 H s 172 0.468688 7 C pz 259 -0.403095 10 C pz 517 -0.390620 20 H s 165 0.380152 7 C s 200 0.373495 8 C py Vector 67 Occ=0.000000D+00 E= 8.940987D-02 MO Center= -4.5D-01, 3.0D-02, -2.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.830211 7 C s 133 4.380016 5 C pz 130 -3.879077 5 C s 517 -2.393573 20 H s 199 1.996757 8 C px 102 1.859187 4 C px 172 1.860960 7 C pz 131 -1.817581 5 C px 430 1.756797 16 N s 43 1.541884 2 N s Vector 68 Occ=0.000000D+00 E= 1.075897D-01 MO Center= -5.2D-01, 9.4D-01, -2.6D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.363864 7 C s 130 -4.299258 5 C s 149 2.738312 6 H s 314 -2.669962 12 N s 200 2.497517 8 C py 133 2.484117 5 C pz 131 2.254067 5 C px 229 -2.246821 9 C py 547 2.049219 23 H s 257 1.802099 10 C px Vector 69 Occ=0.000000D+00 E= 1.130224D-01 MO Center= 5.6D-01, -4.7D-01, -6.1D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.706616 22 H s 287 5.316463 11 C py 229 3.326272 9 C py 103 -3.271236 4 C py 43 -2.458079 2 N s 286 -2.426463 11 C px 547 -2.308916 23 H s 527 -2.284880 21 H s 132 2.179998 5 C py 258 -2.143873 10 C py Vector 70 Occ=0.000000D+00 E= 1.142710D-01 MO Center= -1.6D+00, -2.5D-02, -1.4D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.566769 6 H s 131 3.156402 5 C px 517 -2.684188 20 H s 130 -2.266452 5 C s 430 2.072216 16 N s 169 1.757802 7 C s 507 1.627618 19 H s 256 -1.481181 10 C s 527 1.422331 21 H s 43 1.400363 2 N s Vector 71 Occ=0.000000D+00 E= 1.289529D-01 MO Center= -4.7D-01, -3.6D-01, -6.5D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.516226 7 C s 430 1.224984 16 N s 130 -1.188145 5 C s 104 1.104186 4 C pz 314 0.955917 12 N s 199 0.839732 8 C px 43 0.735832 2 N s 286 0.724857 11 C px 257 -0.680710 10 C px 288 -0.680049 11 C pz Vector 72 Occ=0.000000D+00 E= 1.330024D-01 MO Center= -1.3D+00, 4.5D-01, -2.0D+00, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 5.117907 19 H s 527 -2.864370 21 H s 547 2.331915 23 H s 149 -2.086788 6 H s 171 1.907669 7 C py 131 -1.827888 5 C px 169 -1.785656 7 C s 517 -1.745544 20 H s 229 -1.522189 9 C py 199 -1.243200 8 C px Vector 73 Occ=0.000000D+00 E= 1.343511D-01 MO Center= -3.7D-02, -4.9D-01, -9.0D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.218515 22 H s 131 -4.391000 5 C px 527 4.248215 21 H s 517 -4.122780 20 H s 149 -3.344026 6 H s 287 2.769406 11 C py 170 2.391662 7 C px 286 -2.316554 11 C px 430 2.193505 16 N s 43 1.991730 2 N s Vector 74 Occ=0.000000D+00 E= 1.507029D-01 MO Center= 7.7D-01, -2.6D-01, 6.8D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.774637 10 C px 169 8.121058 7 C s 199 6.661831 8 C px 102 6.380858 4 C px 43 6.192248 2 N s 430 5.993432 16 N s 314 -5.656110 12 N s 130 -4.800748 5 C s 103 4.328355 4 C py 133 3.405590 5 C pz Vector 75 Occ=0.000000D+00 E= 1.559452D-01 MO Center= -8.8D-01, 2.7D-01, -5.7D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.683454 7 C s 130 -7.536173 5 C s 430 7.120604 16 N s 43 6.985366 2 N s 102 4.700377 4 C px 199 4.139489 8 C px 133 4.074214 5 C pz 256 -3.677909 10 C s 101 -3.399515 4 C s 198 -3.320211 8 C s Vector 76 Occ=0.000000D+00 E= 1.616415D-01 MO Center= -4.8D-01, 8.3D-02, -2.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.997744 7 C s 133 12.705747 5 C pz 130 -11.525906 5 C s 172 8.264415 7 C pz 199 6.067419 8 C px 102 6.020570 4 C px 131 -5.728012 5 C px 149 -4.973114 6 H s 430 4.634426 16 N s 43 4.495672 2 N s Vector 77 Occ=0.000000D+00 E= 1.711780D-01 MO Center= -4.5D-01, -1.6D-01, -9.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 5.296216 5 C py 171 -3.751328 7 C py 314 -2.552021 12 N s 527 2.441065 21 H s 14 2.158081 1 O s 257 2.165747 10 C px 229 -2.149285 9 C py 102 2.108009 4 C px 45 2.067883 2 N py 133 1.946233 5 C pz Vector 78 Occ=0.000000D+00 E= 1.730426D-01 MO Center= -6.6D-01, -2.8D-02, -2.0D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.760680 8 C py 430 -7.070958 16 N s 103 6.664776 4 C py 43 4.820054 2 N s 527 -4.546762 21 H s 132 -4.222179 5 C py 199 -3.948771 8 C px 507 3.963040 19 H s 537 3.634859 22 H s 171 3.334324 7 C py Vector 79 Occ=0.000000D+00 E= 1.875691D-01 MO Center= 2.8D-01, 2.1D-01, -1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 6.981139 7 C s 229 -4.083428 9 C py 537 -3.134777 22 H s 200 2.974680 8 C py 430 -2.638061 16 N s 43 -2.175625 2 N s 401 2.104800 15 O s 256 1.808943 10 C s 287 -1.748698 11 C py 133 1.549812 5 C pz Vector 80 Occ=0.000000D+00 E= 1.883651D-01 MO Center= 5.8D-01, -2.2D-01, -7.2D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.304813 7 C s 130 -8.158669 5 C s 133 6.489919 5 C pz 199 4.481157 8 C px 102 3.822829 4 C px 430 3.665378 16 N s 172 3.507620 7 C pz 198 -3.432155 8 C s 101 -3.348635 4 C s 256 -3.240205 10 C s Vector 81 Occ=0.000000D+00 E= 2.003627D-01 MO Center= 4.1D-01, 6.7D-01, -6.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.940809 12 N s 132 5.176738 5 C py 257 -5.045958 10 C px 229 4.637172 9 C py 169 3.957126 7 C s 103 -3.647980 4 C py 287 3.609310 11 C py 343 -3.557161 13 O s 228 3.419406 9 C px 537 2.836156 22 H s Vector 82 Occ=0.000000D+00 E= 2.037138D-01 MO Center= 1.6D-02, -1.4D-01, 4.6D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.388292 2 N s 169 -5.966076 7 C s 103 3.236857 4 C py 230 3.024973 9 C pz 14 -2.962760 1 O s 132 2.711413 5 C py 102 2.541551 4 C px 517 2.447390 20 H s 287 -2.276601 11 C py 72 -2.264434 3 O s Vector 83 Occ=0.000000D+00 E= 2.079192D-01 MO Center= -6.7D-01, 3.9D-02, -4.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.800412 7 C s 132 -3.783686 5 C py 133 3.117153 5 C pz 287 -2.994086 11 C py 43 2.937946 2 N s 259 -2.837952 10 C pz 527 -2.747305 21 H s 200 2.703716 8 C py 430 -2.655057 16 N s 229 -2.564591 9 C py Vector 84 Occ=0.000000D+00 E= 2.089807D-01 MO Center= 1.2D-01, -3.2D-01, -4.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.008458 7 C s 314 7.716397 12 N s 133 5.304881 5 C pz 257 -5.323673 10 C px 130 -4.252815 5 C s 131 -4.258237 5 C px 43 2.755562 2 N s 517 -2.509649 20 H s 228 2.477899 9 C px 170 2.450189 7 C px Vector 85 Occ=0.000000D+00 E= 2.179843D-01 MO Center= -1.8D-01, -7.0D-01, -2.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.854761 7 C s 130 -7.004650 5 C s 199 5.520950 8 C px 287 4.698627 11 C py 537 4.332488 22 H s 149 4.057966 6 H s 257 3.919892 10 C px 430 3.768235 16 N s 133 3.473727 5 C pz 314 -3.265861 12 N s Vector 86 Occ=0.000000D+00 E= 2.203175D-01 MO Center= -7.4D-01, -2.4D-01, -3.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 5.372216 5 C px 430 -5.000968 16 N s 287 -4.699757 11 C py 201 3.915308 8 C pz 286 3.898225 11 C px 149 3.319941 6 H s 537 -3.221138 22 H s 133 -3.129892 5 C pz 507 3.101782 19 H s 104 3.028031 4 C pz Vector 87 Occ=0.000000D+00 E= 2.264834D-01 MO Center= -5.6D-01, 2.7D-01, -5.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.209990 7 C s 130 -10.777867 5 C s 172 5.511245 7 C pz 133 5.188226 5 C pz 131 4.796643 5 C px 198 -4.262791 8 C s 101 -3.735628 4 C s 227 -3.705955 9 C s 285 -3.717023 11 C s 102 3.624976 4 C px Vector 88 Occ=0.000000D+00 E= 2.278231D-01 MO Center= -1.5D-01, -5.8D-01, -5.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 -6.371453 11 C py 43 6.201925 2 N s 537 -5.943963 22 H s 169 5.866626 7 C s 286 5.316040 11 C px 131 4.789036 5 C px 149 4.736111 6 H s 103 4.283082 4 C py 104 3.168595 4 C pz 257 -2.817740 10 C px Vector 89 Occ=0.000000D+00 E= 2.353725D-01 MO Center= 1.3D-01, -5.1D-01, 1.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.304242 12 N s 229 6.560074 9 C py 257 -5.325573 10 C px 259 -5.338153 10 C pz 430 5.030418 16 N s 102 -4.998496 4 C px 169 -4.825440 7 C s 200 -4.027845 8 C py 372 -3.651858 14 O s 488 -3.669113 18 O s Vector 90 Occ=0.000000D+00 E= 2.434376D-01 MO Center= 4.5D-01, 1.4D-01, -5.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.966931 7 C s 200 8.830817 8 C py 133 7.805907 5 C pz 430 -5.391057 16 N s 130 -5.302944 5 C s 229 -5.246144 9 C py 201 -4.588887 8 C pz 517 4.101643 20 H s 258 3.694130 10 C py 170 -3.529950 7 C px Vector 91 Occ=0.000000D+00 E= 2.455984D-01 MO Center= -1.7D-01, 5.4D-01, -4.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.618594 7 C s 201 5.445313 8 C pz 230 -4.892112 9 C pz 131 4.860739 5 C px 314 4.741729 12 N s 488 4.310882 18 O s 259 4.288107 10 C pz 430 -4.095524 16 N s 517 4.044660 20 H s 130 -3.886899 5 C s Vector 92 Occ=0.000000D+00 E= 2.468545D-01 MO Center= 2.7D-01, 3.6D-01, -3.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.436813 2 N s 314 6.483798 12 N s 131 -5.351506 5 C px 170 4.506079 7 C px 430 4.508631 16 N s 102 4.430151 4 C px 517 -4.129782 20 H s 200 -3.828989 8 C py 201 3.674228 8 C pz 507 3.538297 19 H s Vector 93 Occ=0.000000D+00 E= 2.514651D-01 MO Center= -8.9D-01, -2.8D-01, -1.1D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.956126 7 C s 130 -7.293174 5 C s 527 6.854113 21 H s 133 6.240815 5 C pz 14 -5.627947 1 O s 43 5.251686 2 N s 171 -4.956969 7 C py 72 4.748728 3 O s 172 4.749048 7 C pz 104 4.632320 4 C pz Vector 94 Occ=0.000000D+00 E= 2.536127D-01 MO Center= 3.3D-01, 3.8D-01, -2.4D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.956634 16 N s 316 7.472245 12 N py 343 -6.872954 13 O s 229 6.490843 9 C py 258 -6.067123 10 C py 459 -5.997669 17 O s 200 -5.770037 8 C py 287 5.660736 11 C py 133 -5.072000 5 C pz 372 4.942498 14 O s Vector 95 Occ=0.000000D+00 E= 2.567388D-01 MO Center= -3.3D-01, 1.2D-01, 1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.574367 7 C s 257 8.402547 10 C px 133 8.246700 5 C pz 199 7.697548 8 C px 43 -6.567632 2 N s 103 -5.961866 4 C py 229 5.620481 9 C py 314 -5.215088 12 N s 149 5.064645 6 H s 130 -4.880313 5 C s Vector 96 Occ=0.000000D+00 E= 2.608335D-01 MO Center= 5.8D-01, -7.3D-01, -3.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.701481 12 N s 169 -8.230647 7 C s 537 -6.387943 22 H s 287 -5.673703 11 C py 430 5.388087 16 N s 200 -4.195191 8 C py 488 -4.189534 18 O s 199 3.863734 8 C px 228 -3.692851 9 C px 372 -3.557905 14 O s Vector 97 Occ=0.000000D+00 E= 2.641791D-01 MO Center= -1.3D-01, 1.1D-01, -3.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.384791 7 C s 257 -11.552538 10 C px 131 10.493379 5 C px 228 10.399133 9 C px 314 9.285343 12 N s 133 9.032776 5 C pz 286 8.343557 11 C px 102 -6.431841 4 C px 199 -5.961390 8 C px 72 5.883168 3 O s Vector 98 Occ=0.000000D+00 E= 2.733593D-01 MO Center= -4.1D-01, -1.5D-02, -4.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.445261 7 C s 130 -8.985987 5 C s 103 -7.036705 4 C py 172 6.071083 7 C pz 314 -5.109540 12 N s 287 4.765625 11 C py 133 4.405541 5 C pz 104 4.305693 4 C pz 459 4.236513 17 O s 201 4.125746 8 C pz Vector 99 Occ=0.000000D+00 E= 2.791920D-01 MO Center= -6.2D-01, 3.6D-01, -9.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.979873 16 N s 200 -11.108060 8 C py 43 -10.019535 2 N s 103 -9.501612 4 C py 199 7.599836 8 C px 459 -5.660598 17 O s 169 5.556375 7 C s 132 4.682811 5 C py 14 4.424855 1 O s 130 -3.808365 5 C s Vector 100 Occ=0.000000D+00 E= 2.834908D-01 MO Center= -3.0D-01, 1.6D-01, -6.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.115678 7 C s 316 -8.144398 12 N py 132 -6.936734 5 C py 372 -5.980458 14 O s 200 5.933245 8 C py 133 5.736744 5 C pz 343 5.762527 13 O s 130 -5.365703 5 C s 131 -5.337970 5 C px 172 5.076719 7 C pz Vector 101 Occ=0.000000D+00 E= 2.864152D-01 MO Center= -7.5D-01, -3.1D-01, -2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 42.197508 7 C s 130 -23.233519 5 C s 43 22.824130 2 N s 133 21.116456 5 C pz 430 17.144410 16 N s 102 11.954546 4 C px 199 10.763964 8 C px 172 10.564354 7 C pz 256 -9.935993 10 C s 101 -9.081271 4 C s Vector 102 Occ=0.000000D+00 E= 2.926854D-01 MO Center= -2.8D-01, -7.7D-02, -4.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.025283 7 C s 314 -9.636353 12 N s 43 8.821726 2 N s 14 -6.561932 1 O s 103 6.439434 4 C py 257 6.186686 10 C px 45 -5.063162 2 N py 172 4.937301 7 C pz 372 4.882736 14 O s 133 4.698572 5 C pz Vector 103 Occ=0.000000D+00 E= 2.939946D-01 MO Center= -6.7D-01, -6.4D-01, -7.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.475876 7 C s 133 10.837169 5 C pz 314 -10.413860 12 N s 43 -9.284535 2 N s 103 -8.743377 4 C py 257 7.288990 10 C px 199 6.025161 8 C px 200 -5.943106 8 C py 132 5.734052 5 C py 459 -5.116666 17 O s Vector 104 Occ=0.000000D+00 E= 2.969992D-01 MO Center= 5.9D-01, -1.5D-01, 5.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 16.711749 12 N s 43 -15.039063 2 N s 257 -15.032138 10 C px 103 -11.154402 4 C py 104 -9.121834 4 C pz 102 -8.478733 4 C px 259 -8.374192 10 C pz 343 -7.141692 13 O s 287 6.984863 11 C py 258 -6.798401 10 C py Vector 105 Occ=0.000000D+00 E= 3.010561D-01 MO Center= -2.1D-01, -2.4D-01, -2.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.103351 10 C px 430 13.396201 16 N s 314 -11.683205 12 N s 199 10.760791 8 C px 102 8.523069 4 C px 43 7.660678 2 N s 133 7.591475 5 C pz 169 7.354148 7 C s 286 -7.141160 11 C px 488 -6.084125 18 O s Vector 106 Occ=0.000000D+00 E= 3.050355D-01 MO Center= -2.7D-01, -6.1D-01, -3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.879365 7 C s 133 15.211894 5 C pz 130 -11.158738 5 C s 102 9.497685 4 C px 44 -8.851752 2 N px 72 -8.150887 3 O s 14 5.374076 1 O s 43 5.025508 2 N s 200 4.868962 8 C py 199 4.768065 8 C px Vector 107 Occ=0.000000D+00 E= 3.116244D-01 MO Center= 2.5D-01, 7.6D-02, 3.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.611166 12 N s 43 -12.175870 2 N s 257 -11.713554 10 C px 169 9.514879 7 C s 103 -7.635516 4 C py 200 7.655292 8 C py 133 6.917374 5 C pz 102 -6.752334 4 C px 430 -6.667737 16 N s 132 -6.197838 5 C py Vector 108 Occ=0.000000D+00 E= 3.171846D-01 MO Center= -3.4D-01, -1.1D-01, 2.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.262573 16 N s 200 -11.703540 8 C py 199 10.940457 8 C px 286 9.742024 11 C px 488 -9.349893 18 O s 258 -8.781775 10 C py 316 8.609229 12 N py 431 -7.446157 16 N px 229 7.398837 9 C py 102 -7.302077 4 C px Vector 109 Occ=0.000000D+00 E= 3.239057D-01 MO Center= -1.7D-01, -8.9D-02, -2.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.968578 7 C s 430 17.996731 16 N s 130 -13.306368 5 C s 199 10.898223 8 C px 102 10.149714 4 C px 133 10.120885 5 C pz 131 -8.819564 5 C px 200 -6.866550 8 C py 172 6.246680 7 C pz 256 -5.478592 10 C s Vector 110 Occ=0.000000D+00 E= 3.291551D-01 MO Center= -5.0D-01, -9.7D-02, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.171723 5 C py 43 -8.560071 2 N s 103 -7.410504 4 C py 200 -6.949148 8 C py 14 6.431139 1 O s 459 -6.026511 17 O s 316 -5.692054 12 N py 431 5.437023 16 N px 228 5.210002 9 C px 372 -5.222230 14 O s Vector 111 Occ=0.000000D+00 E= 3.314766D-01 MO Center= -1.3D-01, -8.2D-02, -2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.727280 7 C s 43 16.035634 2 N s 130 -10.234044 5 C s 133 7.548400 5 C pz 199 6.943908 8 C px 172 5.145983 7 C pz 256 -4.823276 10 C s 316 4.816607 12 N py 103 4.625278 4 C py 102 4.572913 4 C px Vector 112 Occ=0.000000D+00 E= 3.392381D-01 MO Center= 2.9D-01, 3.9D-01, -2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.332108 16 N s 169 8.238082 7 C s 199 6.767431 8 C px 229 6.638630 9 C py 258 -5.921833 10 C py 130 -5.467815 5 C s 200 -5.016919 8 C py 316 4.978068 12 N py 343 -4.617468 13 O s 459 -4.448752 17 O s Vector 113 Occ=0.000000D+00 E= 3.458975D-01 MO Center= 1.5D-01, -2.5D-02, 2.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.556340 7 C s 430 8.069354 16 N s 133 7.025248 5 C pz 286 4.524166 11 C px 104 -4.321554 4 C pz 200 -4.271666 8 C py 130 -3.806430 5 C s 201 -3.750283 8 C pz 102 -3.583960 4 C px 343 -3.555476 13 O s Vector 114 Occ=0.000000D+00 E= 3.524635D-01 MO Center= 9.5D-01, -3.6D-02, 8.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.588705 7 C s 314 8.786814 12 N s 430 6.694284 16 N s 133 6.001978 5 C pz 372 -5.944564 14 O s 130 -5.742831 5 C s 132 -5.767060 5 C py 316 -5.236702 12 N py 257 -4.683584 10 C px 488 -4.289938 18 O s Vector 115 Occ=0.000000D+00 E= 3.535704D-01 MO Center= 2.3D-01, -1.9D-01, 3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.441139 7 C s 133 10.851674 5 C pz 228 7.863600 9 C px 430 -6.051339 16 N s 130 -5.901443 5 C s 229 -5.830182 9 C py 488 5.740795 18 O s 431 5.624551 16 N px 200 5.495481 8 C py 316 -5.432482 12 N py Vector 116 Occ=0.000000D+00 E= 3.566089D-01 MO Center= 2.5D-01, 5.4D-01, 3.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.666915 16 N s 169 9.764324 7 C s 314 7.618220 12 N s 257 -6.927991 10 C px 43 6.494651 2 N s 130 -6.183210 5 C s 228 6.101979 9 C px 259 -4.893024 10 C pz 229 4.824893 9 C py 133 4.761108 5 C pz Vector 117 Occ=0.000000D+00 E= 3.648601D-01 MO Center= -5.5D-01, 1.9D-01, 5.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.896498 16 N s 200 -7.970904 8 C py 43 -7.170446 2 N s 104 -5.952817 4 C pz 229 5.848491 9 C py 103 -5.683966 4 C py 171 5.685221 7 C py 258 -5.400564 10 C py 287 5.323514 11 C py 201 5.149301 8 C pz Vector 118 Occ=0.000000D+00 E= 3.692802D-01 MO Center= -4.2D-01, -1.8D-01, 3.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 13.484329 5 C py 43 11.749093 2 N s 430 -9.997551 16 N s 431 8.191049 16 N px 199 -7.489705 8 C px 488 7.521599 18 O s 257 -6.931366 10 C px 169 -6.466700 7 C s 432 6.451057 16 N py 228 5.510486 9 C px Vector 119 Occ=0.000000D+00 E= 3.731009D-01 MO Center= 1.1D-01, -4.6D-01, -1.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.956601 2 N s 169 12.791386 7 C s 130 -11.067952 5 C s 102 10.923027 4 C px 314 10.429556 12 N s 103 8.853699 4 C py 430 8.361071 16 N s 256 -7.850635 10 C s 72 -6.786479 3 O s 287 -6.740195 11 C py Vector 120 Occ=0.000000D+00 E= 3.755821D-01 MO Center= -3.9D-01, -2.2D-01, 6.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.989415 16 N s 132 -7.221116 5 C py 44 6.159605 2 N px 229 -5.512221 9 C py 14 -5.355967 1 O s 43 5.229908 2 N s 286 4.644069 11 C px 287 4.245498 11 C py 45 -4.086261 2 N py 257 -4.083523 10 C px Vector 121 Occ=0.000000D+00 E= 3.824216D-01 MO Center= 2.4D-01, 1.1D-01, -3.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.227910 7 C s 172 3.596113 7 C pz 430 -3.605085 16 N s 286 -3.570038 11 C px 516 -3.586483 20 H s 223 3.551978 9 C s 317 -3.331833 12 N pz 43 -2.951493 2 N s 259 2.918203 10 C pz 431 2.721099 16 N px Vector 122 Occ=0.000000D+00 E= 3.899950D-01 MO Center= 3.8D-01, -1.9D-01, 2.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 6.302665 11 C py 169 5.228749 7 C s 430 4.752868 16 N s 132 4.552568 5 C py 258 -4.383301 10 C py 229 4.279572 9 C py 537 4.200214 22 H s 130 -3.925797 5 C s 288 -3.889240 11 C pz 104 3.776499 4 C pz Vector 123 Occ=0.000000D+00 E= 3.939298D-01 MO Center= -7.6D-01, -3.1D-01, -2.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.328515 7 C s 131 -6.357767 5 C px 132 -6.096131 5 C py 200 5.183116 8 C py 149 -5.141528 6 H s 133 4.267793 5 C pz 148 -3.565894 6 H s 44 3.254696 2 N px 43 -3.219981 2 N s 45 -2.752102 2 N py Vector 124 Occ=0.000000D+00 E= 4.005728D-01 MO Center= 1.5D-01, -9.9D-02, 3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.527781 7 C s 130 -6.862069 5 C s 287 5.394506 11 C py 133 5.044081 5 C pz 131 4.572861 5 C px 537 4.061344 22 H s 285 -3.943065 11 C s 230 -3.869551 9 C pz 201 3.653134 8 C pz 103 -3.294095 4 C py Vector 125 Occ=0.000000D+00 E= 4.064038D-01 MO Center= -2.1D-01, 7.4D-01, 2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.451677 7 C s 132 9.102310 5 C py 43 7.496664 2 N s 287 6.170840 11 C py 103 -5.693560 4 C py 133 5.610347 5 C pz 229 5.001442 9 C py 316 4.851775 12 N py 259 -4.710238 10 C pz 130 -4.581087 5 C s Vector 126 Occ=0.000000D+00 E= 4.087519D-01 MO Center= 2.1D-01, 2.1D-01, 4.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.073646 7 C s 130 -9.802198 5 C s 229 -9.361809 9 C py 133 8.893822 5 C pz 200 7.681270 8 C py 259 -5.708049 10 C pz 44 -5.208961 2 N px 316 -5.164291 12 N py 132 -5.004969 5 C py 102 4.876287 4 C px Vector 127 Occ=0.000000D+00 E= 4.104233D-01 MO Center= -2.9D-01, 4.0D-01, -1.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 6.267128 5 C px 286 4.801710 11 C px 171 -4.443990 7 C py 488 -4.233424 18 O s 431 -4.089406 16 N px 102 -4.052558 4 C px 44 3.829339 2 N px 14 -3.493477 1 O s 149 3.317453 6 H s 507 -3.330252 19 H s Vector 128 Occ=0.000000D+00 E= 4.136407D-01 MO Center= -4.1D-02, -9.0D-02, -3.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.488360 7 C s 286 8.884243 11 C px 199 6.779088 8 C px 104 6.190094 4 C pz 102 -4.714796 4 C px 130 -4.733156 5 C s 537 -4.566607 22 H s 431 -4.337870 16 N px 401 -4.135826 15 O s 200 -3.770143 8 C py Vector 129 Occ=0.000000D+00 E= 4.171258D-01 MO Center= 2.0D-01, 5.2D-01, 3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 11.547992 5 C px 286 10.965614 11 C px 102 -9.352289 4 C px 199 -9.267812 8 C px 169 8.940329 7 C s 257 -8.166485 10 C px 228 7.671268 9 C px 44 6.615789 2 N px 316 6.533762 12 N py 72 6.162916 3 O s Vector 130 Occ=0.000000D+00 E= 4.209150D-01 MO Center= -5.2D-01, -8.2D-02, -7.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.311691 7 C s 130 -11.543463 5 C s 430 7.331333 16 N s 172 6.193383 7 C pz 259 -5.317403 10 C pz 101 -4.911237 4 C s 198 -4.815311 8 C s 43 4.692661 2 N s 133 4.707207 5 C pz 256 -4.622557 10 C s Vector 131 Occ=0.000000D+00 E= 4.317889D-01 MO Center= -2.4D-01, 1.0D+00, 2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 12.430157 8 C px 228 -10.658611 9 C px 133 9.472978 5 C pz 257 9.443423 10 C px 201 -9.253820 8 C pz 102 7.638400 4 C px 286 -7.195899 11 C px 431 -6.579092 16 N px 230 5.619050 9 C pz 131 -5.312061 5 C px Vector 132 Occ=0.000000D+00 E= 4.335943D-01 MO Center= -2.0D-01, 2.1D-01, -1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.518510 7 C s 316 -7.825857 12 N py 130 -5.710395 5 C s 43 5.493316 2 N s 433 5.392315 16 N pz 258 5.354321 10 C py 102 5.258318 4 C px 229 -5.209005 9 C py 200 4.567581 8 C py 343 4.550055 13 O s Vector 133 Occ=0.000000D+00 E= 4.353769D-01 MO Center= 7.4D-01, 1.5D-01, 3.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 8.993577 12 N py 200 -8.214840 8 C py 169 8.156038 7 C s 132 7.747909 5 C py 430 7.460507 16 N s 44 -6.669702 2 N px 258 -5.779656 10 C py 103 -5.264762 4 C py 343 -5.214981 13 O s 102 5.087297 4 C px Vector 134 Occ=0.000000D+00 E= 4.368902D-01 MO Center= -4.7D-01, -2.1D-01, -1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 13.411378 8 C py 132 -11.082755 5 C py 432 -9.548536 16 N py 103 8.645528 4 C py 104 8.442024 4 C pz 169 5.512233 7 C s 130 -5.456257 5 C s 288 -5.166870 11 C pz 45 -4.987243 2 N py 201 -4.969397 8 C pz Vector 135 Occ=0.000000D+00 E= 4.403916D-01 MO Center= 3.7D-01, -1.9D-01, -1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.301339 7 C s 102 12.252657 4 C px 199 11.597460 8 C px 130 -10.051255 5 C s 259 9.739900 10 C pz 201 9.446295 8 C pz 257 9.337555 10 C px 230 -9.235414 9 C pz 44 -8.374553 2 N px 430 7.600858 16 N s Vector 136 Occ=0.000000D+00 E= 4.426924D-01 MO Center= -4.5D-01, 8.6D-01, 1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 8.687103 23 H s 229 8.372854 9 C py 257 8.403236 10 C px 286 -7.973187 11 C px 401 -7.030740 15 O s 228 -5.766701 9 C px 199 5.682466 8 C px 200 -5.534910 8 C py 102 5.499532 4 C px 459 -4.744919 17 O s Vector 137 Occ=0.000000D+00 E= 4.473458D-01 MO Center= 2.3D-01, -3.2D-01, 2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.637913 10 C px 103 8.179911 4 C py 287 -8.216218 11 C py 169 -7.290647 7 C s 315 -6.003650 12 N px 130 5.167131 5 C s 314 5.011990 12 N s 228 -4.917690 9 C px 104 4.716350 4 C pz 200 -4.691051 8 C py Vector 138 Occ=0.000000D+00 E= 4.495424D-01 MO Center= 4.1D-01, -1.2D-01, 5.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.097226 7 C s 130 -10.366912 5 C s 133 8.579270 5 C pz 286 8.439801 11 C px 103 -8.069329 4 C py 132 8.031722 5 C py 287 7.746275 11 C py 316 7.644310 12 N py 43 7.070022 2 N s 314 -6.354834 12 N s Vector 139 Occ=0.000000D+00 E= 4.591820D-01 MO Center= -1.3D-01, -7.7D-01, -9.0D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.429031 5 C py 169 -11.922344 7 C s 45 8.766177 2 N py 229 8.583265 9 C py 103 -7.768409 4 C py 287 7.779258 11 C py 14 7.415241 1 O s 257 6.920455 10 C px 258 -6.683024 10 C py 315 -6.490394 12 N px Vector 140 Occ=0.000000D+00 E= 4.601987D-01 MO Center= 3.4D-01, -3.0D-01, 1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 258 8.578945 10 C py 316 -7.788522 12 N py 287 -5.756072 11 C py 228 5.636908 9 C px 401 -5.289005 15 O s 229 -5.065698 9 C py 431 4.938279 16 N px 343 4.911832 13 O s 169 -4.608661 7 C s 45 4.195088 2 N py Vector 141 Occ=0.000000D+00 E= 4.644599D-01 MO Center= -5.1D-02, -1.6D-01, 1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.765353 5 C py 44 -7.355258 2 N px 286 -7.270609 11 C px 316 -7.265336 12 N py 104 5.917216 4 C pz 200 -5.942544 8 C py 102 5.853896 4 C px 343 5.731560 13 O s 430 -5.695628 16 N s 46 -5.393223 2 N pz Vector 142 Occ=0.000000D+00 E= 4.739675D-01 MO Center= 4.2D-01, 4.3D-02, 1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 10.430630 15 O s 169 9.559656 7 C s 257 -9.498067 10 C px 546 -8.370825 23 H s 228 8.080904 9 C px 44 8.000540 2 N px 315 7.394444 12 N px 97 -6.190599 4 C s 102 -5.810782 4 C px 286 5.591270 11 C px Vector 143 Occ=0.000000D+00 E= 4.768443D-01 MO Center= 1.3D-02, -5.4D-01, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.686920 7 C s 43 10.174944 2 N s 130 -9.630364 5 C s 430 9.169906 16 N s 133 7.417399 5 C pz 252 -6.918401 10 C s 14 -6.358367 1 O s 45 -5.978149 2 N py 228 5.688673 9 C px 287 5.257455 11 C py Vector 144 Occ=0.000000D+00 E= 4.858123D-01 MO Center= -8.9D-02, 1.1D+00, 1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 10.350421 8 C px 200 -9.689420 8 C py 194 8.813655 8 C s 432 8.753233 16 N py 430 8.608134 16 N s 431 -7.329912 16 N px 169 7.283846 7 C s 228 -6.302929 9 C px 546 -5.536477 23 H s 133 5.249240 5 C pz Vector 145 Occ=0.000000D+00 E= 4.966590D-01 MO Center= 5.7D-01, 1.2D-01, 1.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 12.273997 11 C px 102 -10.074617 4 C px 257 -9.257010 10 C px 200 -8.394534 8 C py 229 7.963762 9 C py 258 -7.900286 10 C py 132 7.771930 5 C py 316 7.692966 12 N py 44 7.039529 2 N px 287 6.903588 11 C py Vector 146 Occ=0.000000D+00 E= 5.015229D-01 MO Center= 2.5D-01, 2.7D-02, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.429737 7 C s 314 15.093677 12 N s 43 11.305370 2 N s 130 -11.161396 5 C s 228 8.135536 9 C px 372 -8.071541 14 O s 257 -7.813041 10 C px 133 7.758058 5 C pz 343 -6.543830 13 O s 102 5.562735 4 C px Vector 147 Occ=0.000000D+00 E= 5.060157D-01 MO Center= 2.4D-01, -6.5D-01, -9.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 23.667397 2 N s 314 12.782725 12 N s 257 -12.123883 10 C px 132 9.267829 5 C py 287 8.876126 11 C py 229 8.698013 9 C py 72 -8.207642 3 O s 315 7.842552 12 N px 258 -7.469266 10 C py 343 -7.164278 13 O s Vector 148 Occ=0.000000D+00 E= 5.154028D-01 MO Center= 3.5D-01, 4.1D-02, 2.1D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 23.480554 12 N s 169 20.297957 7 C s 430 -14.205107 16 N s 43 -13.877777 2 N s 257 -10.997142 10 C px 133 10.913021 5 C pz 200 9.750019 8 C py 130 -9.402721 5 C s 372 -8.614961 14 O s 459 8.107345 17 O s Vector 149 Occ=0.000000D+00 E= 5.303481D-01 MO Center= -1.1D+00, -1.0D-02, -1.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.067405 7 C s 430 15.010580 16 N s 199 14.623705 8 C px 200 -14.006339 8 C py 257 10.844693 10 C px 133 10.635879 5 C pz 431 -9.517315 16 N px 287 -8.909929 11 C py 432 8.791953 16 N py 130 -8.182698 5 C s Vector 150 Occ=0.000000D+00 E= 5.336308D-01 MO Center= 5.7D-01, -7.5D-01, 2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.914520 2 N s 72 -8.114963 3 O s 169 -5.472701 7 C s 316 5.444964 12 N py 314 5.242777 12 N s 131 5.177668 5 C px 343 -5.078065 13 O s 286 4.930301 11 C px 430 -4.429683 16 N s 223 4.313018 9 C s Vector 151 Occ=0.000000D+00 E= 5.385539D-01 MO Center= -3.7D-01, 9.5D-01, 1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.252845 16 N s 43 -13.859432 2 N s 132 -8.688558 5 C py 488 -8.255057 18 O s 14 7.418379 1 O s 459 -6.232966 17 O s 126 5.553594 5 C s 169 -4.081960 7 C s 372 4.041874 14 O s 402 -4.007596 15 O px Vector 152 Occ=0.000000D+00 E= 5.489760D-01 MO Center= -8.9D-02, -1.7D-01, -1.4D-04, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 24.906385 2 N s 314 -18.406584 12 N s 430 -18.348123 16 N s 169 16.393741 7 C s 257 13.345304 10 C px 103 12.478738 4 C py 372 12.325903 14 O s 102 11.893571 4 C px 401 10.813785 15 O s 14 -10.745481 1 O s Vector 153 Occ=0.000000D+00 E= 5.646522D-01 MO Center= 7.5D-01, 2.9D-01, 4.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 21.611791 12 N s 169 -15.831638 7 C s 430 -15.675413 16 N s 257 -12.841312 10 C px 343 -12.009063 13 O s 126 11.773121 5 C s 199 -9.636727 8 C px 133 -8.508338 5 C pz 102 -7.948135 4 C px 488 7.478051 18 O s Vector 154 Occ=0.000000D+00 E= 5.712891D-01 MO Center= -6.7D-01, 4.0D-01, -7.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 21.026900 16 N s 488 -17.317362 18 O s 314 13.837402 12 N s 169 -11.582036 7 C s 43 -11.052470 2 N s 200 -10.319734 8 C py 281 -9.853867 11 C s 229 8.652048 9 C py 257 -7.769362 10 C px 258 -7.772055 10 C py Vector 155 Occ=0.000000D+00 E= 5.783435D-01 MO Center= -5.4D-01, -9.8D-01, -7.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 33.338347 2 N s 72 -17.038843 3 O s 103 15.094898 4 C py 102 11.625421 4 C px 281 -9.285802 11 C s 44 -8.580151 2 N px 287 -6.453934 11 C py 130 -6.010358 5 C s 488 5.977525 18 O s 343 -5.664032 13 O s Vector 156 Occ=0.000000D+00 E= 5.827997D-01 MO Center= -1.4D-01, 4.5D-01, -2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 26.969228 16 N s 199 14.863555 8 C px 200 -13.674116 8 C py 169 12.142659 7 C s 488 -11.259635 18 O s 257 9.658751 10 C px 130 -8.346056 5 C s 223 -8.249198 9 C s 431 -7.631640 16 N px 459 -6.420427 17 O s Vector 157 Occ=0.000000D+00 E= 5.914075D-01 MO Center= 3.7D-01, -2.0D-01, -1.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 25.926902 16 N s 372 -12.741232 14 O s 459 -12.414777 17 O s 14 -11.292865 1 O s 169 11.170228 7 C s 72 10.499219 3 O s 316 -9.943861 12 N py 200 -9.792588 8 C py 343 9.620658 13 O s 126 -8.736900 5 C s Vector 158 Occ=0.000000D+00 E= 5.993565D-01 MO Center= -5.9D-01, 1.8D-01, -6.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.822307 7 C s 459 -20.771122 17 O s 133 15.048959 5 C pz 430 12.310739 16 N s 431 12.142525 16 N px 14 -11.189785 1 O s 432 10.491344 16 N py 488 10.484361 18 O s 257 -10.423999 10 C px 343 -10.032577 13 O s Vector 159 Occ=0.000000D+00 E= 6.028231D-01 MO Center= -7.1D-01, -3.0D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 11.004957 18 O s 72 10.357762 3 O s 430 -8.168898 16 N s 431 6.255879 16 N px 43 -6.198085 2 N s 194 5.999845 8 C s 314 -5.659441 12 N s 459 -5.009812 17 O s 97 4.830351 4 C s 223 4.749006 9 C s Vector 160 Occ=0.000000D+00 E= 6.072733D-01 MO Center= 2.4D-01, -2.3D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.386309 7 C s 430 18.039266 16 N s 126 15.219525 5 C s 43 14.622237 2 N s 314 -13.428833 12 N s 130 -12.970015 5 C s 343 11.222634 13 O s 257 10.883029 10 C px 133 9.635807 5 C pz 199 9.350860 8 C px Vector 161 Occ=0.000000D+00 E= 6.160273D-01 MO Center= -5.3D-01, -4.0D-01, -9.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 13.132465 2 N px 132 -12.837423 5 C py 286 12.484628 11 C px 343 -11.254114 13 O s 14 -11.196374 1 O s 72 10.968291 3 O s 169 10.669769 7 C s 316 10.642074 12 N py 430 7.822408 16 N s 257 -7.424214 10 C px Vector 162 Occ=0.000000D+00 E= 6.214751D-01 MO Center= 6.8D-01, 1.4D-01, 4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 20.373776 12 N py 372 19.057423 14 O s 459 -18.916004 17 O s 343 -17.210856 13 O s 430 14.446464 16 N s 258 -11.575458 10 C py 200 -10.823859 8 C py 103 -10.362429 4 C py 132 10.274830 5 C py 14 9.944992 1 O s Vector 163 Occ=0.000000D+00 E= 6.376029D-01 MO Center= -4.3D-01, -9.7D-01, -4.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.664399 1 O s 72 -17.519809 3 O s 44 -17.260236 2 N px 45 8.156429 2 N py 430 -8.074194 16 N s 316 -7.935917 12 N py 132 7.844941 5 C py 286 -7.796558 11 C px 46 -7.426508 2 N pz 223 -6.534288 9 C s Vector 164 Occ=0.000000D+00 E= 6.406660D-01 MO Center= -1.1D-01, -2.1D-01, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.119010 7 C s 72 -7.462301 3 O s 257 7.011170 10 C px 488 -6.513443 18 O s 43 6.423906 2 N s 430 6.271833 16 N s 199 5.848471 8 C px 126 -5.791104 5 C s 165 5.427383 7 C s 223 5.417472 9 C s Vector 165 Occ=0.000000D+00 E= 6.456139D-01 MO Center= 1.8D-01, 3.5D-01, -8.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -16.862526 18 O s 459 15.672930 17 O s 372 14.230615 14 O s 431 -12.359009 16 N px 316 11.899154 12 N py 343 -10.240228 13 O s 228 -9.382546 9 C px 432 -8.932179 16 N py 169 8.690518 7 C s 433 -7.437412 16 N pz Vector 166 Occ=0.000000D+00 E= 6.574899D-01 MO Center= 6.4D-02, -6.0D-01, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.845814 7 C s 72 -11.920982 3 O s 316 -10.835199 12 N py 43 10.633007 2 N s 102 10.250223 4 C px 44 -10.080434 2 N px 133 10.096935 5 C pz 372 -8.989061 14 O s 343 8.472348 13 O s 459 -7.967733 17 O s Vector 167 Occ=0.000000D+00 E= 6.644342D-01 MO Center= -1.0D+00, -1.8D-01, -1.3D+00, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.520060 7 C s 459 9.435144 17 O s 430 -9.138759 16 N s 43 -8.401593 2 N s 165 8.170651 7 C s 252 -7.167832 10 C s 200 6.990939 8 C py 103 -6.239390 4 C py 194 5.775520 8 C s 431 -5.794596 16 N px Vector 168 Occ=0.000000D+00 E= 6.666943D-01 MO Center= -1.0D+00, -2.6D-01, -5.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.930675 2 N s 97 -13.961986 4 C s 14 -11.116279 1 O s 488 -9.783086 18 O s 431 -8.393033 16 N px 459 8.123985 17 O s 44 7.496406 2 N px 132 -7.331664 5 C py 103 6.692687 4 C py 194 6.248236 8 C s Vector 169 Occ=0.000000D+00 E= 6.752355D-01 MO Center= -7.3D-01, 2.9D-01, -1.5D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.834565 7 C s 165 10.625984 7 C s 133 8.320408 5 C pz 223 -8.312436 9 C s 194 7.003808 8 C s 130 -6.519301 5 C s 459 6.533090 17 O s 431 -6.331305 16 N px 488 -5.708912 18 O s 14 5.075069 1 O s Vector 170 Occ=0.000000D+00 E= 6.773307D-01 MO Center= -6.4D-01, -1.9D-01, -1.1D+00, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.444441 7 C s 133 8.143460 5 C pz 130 -7.785706 5 C s 430 6.916859 16 N s 199 5.394097 8 C px 165 5.231110 7 C s 72 -5.137099 3 O s 44 -4.998845 2 N px 459 -4.962150 17 O s 102 4.850395 4 C px Vector 171 Occ=0.000000D+00 E= 6.873327D-01 MO Center= 4.5D-01, 4.3D-01, -1.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -8.591699 16 N s 252 -8.345135 10 C s 194 7.966155 8 C s 314 5.213971 12 N s 131 4.181619 5 C px 315 -4.163832 12 N px 126 -4.053076 5 C s 286 -3.712100 11 C px 223 3.643933 9 C s 281 -3.594179 11 C s Vector 172 Occ=0.000000D+00 E= 6.907177D-01 MO Center= -3.3D-01, 2.3D-01, -5.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 12.372967 16 N s 316 11.985582 12 N py 286 10.631345 11 C px 44 10.538909 2 N px 72 10.512188 3 O s 343 -9.993790 13 O s 488 -9.636082 18 O s 14 -8.328168 1 O s 199 7.685985 8 C px 372 7.313762 14 O s Vector 173 Occ=0.000000D+00 E= 6.946629D-01 MO Center= -3.8D-01, 7.4D-01, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.661602 7 C s 130 -10.467360 5 C s 430 10.079345 16 N s 199 9.663679 8 C px 431 -9.354503 16 N px 488 -9.124672 18 O s 314 8.739854 12 N s 102 8.371030 4 C px 72 -7.931517 3 O s 133 7.666632 5 C pz Vector 174 Occ=0.000000D+00 E= 7.076940D-01 MO Center= -1.2D-02, 3.5D-01, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.740392 12 N s 126 6.942165 5 C s 252 -6.345184 10 C s 432 5.275078 16 N py 343 -5.061373 13 O s 194 4.946021 8 C s 229 4.516877 9 C py 43 -4.252521 2 N s 165 -4.158333 7 C s 459 -3.744887 17 O s Vector 175 Occ=0.000000D+00 E= 7.185380D-01 MO Center= -1.2D-01, 1.3D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -9.515180 12 N s 257 9.019711 10 C px 252 8.855352 10 C s 194 8.247904 8 C s 132 7.601430 5 C py 199 6.956228 8 C px 228 -6.422662 9 C px 372 6.453912 14 O s 223 -6.384290 9 C s 126 -6.040490 5 C s Vector 176 Occ=0.000000D+00 E= 7.290650D-01 MO Center= -2.8D-01, -1.4D-01, -6.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.406276 7 C s 126 -14.606625 5 C s 130 -12.474338 5 C s 165 12.283103 7 C s 133 9.014257 5 C pz 97 8.374862 4 C s 102 7.985739 4 C px 172 6.014032 7 C pz 316 -6.020221 12 N py 314 -5.901923 12 N s Vector 177 Occ=0.000000D+00 E= 7.315469D-01 MO Center= 2.2D-01, 2.2D-01, 1.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.521466 12 N s 546 7.441626 23 H s 252 -7.296406 10 C s 459 -4.746948 17 O s 372 -4.602693 14 O s 401 -4.203640 15 O s 431 3.857223 16 N px 44 -3.784004 2 N px 257 -3.770712 10 C px 343 -3.685385 13 O s Vector 178 Occ=0.000000D+00 E= 7.397578D-01 MO Center= -3.0D-01, -1.3D-01, -6.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.131444 7 C s 130 -11.201131 5 C s 43 9.670066 2 N s 133 9.189583 5 C pz 430 7.239779 16 N s 165 6.858335 7 C s 172 6.276726 7 C pz 198 -6.168778 8 C s 459 -5.651164 17 O s 223 -5.611167 9 C s Vector 179 Occ=0.000000D+00 E= 7.480604D-01 MO Center= -1.5D-01, 1.8D-01, 2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.189939 5 C s 252 11.764743 10 C s 281 -9.258272 11 C s 131 -8.573764 5 C px 546 -7.659925 23 H s 314 -7.544777 12 N s 194 -5.972769 8 C s 287 5.966229 11 C py 343 5.940256 13 O s 430 5.686343 16 N s Vector 180 Occ=0.000000D+00 E= 7.590615D-01 MO Center= -2.1D-02, 8.5D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 12.957115 23 H s 401 -10.308552 15 O s 200 10.048450 8 C py 223 8.696280 9 C s 169 6.770578 7 C s 316 -6.088353 12 N py 372 -5.339061 14 O s 130 -5.249702 5 C s 132 -5.136725 5 C py 194 5.134982 8 C s Vector 181 Occ=0.000000D+00 E= 7.696917D-01 MO Center= -1.1D+00, -1.1D-01, -1.7D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 25.893198 7 C s 165 10.911067 7 C s 130 -8.866115 5 C s 131 8.090385 5 C px 286 6.518143 11 C px 516 -5.655053 20 H s 506 -5.260951 19 H s 257 -5.054473 10 C px 526 -4.714202 21 H s 172 4.576342 7 C pz Vector 182 Occ=0.000000D+00 E= 7.800063D-01 MO Center= 4.8D-02, -7.8D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.469008 7 C s 130 -13.856095 5 C s 43 12.758342 2 N s 430 9.913842 16 N s 133 9.730802 5 C pz 287 -8.403724 11 C py 546 -7.369529 23 H s 102 7.001118 4 C px 536 -6.906548 22 H s 199 6.569872 8 C px Vector 183 Occ=0.000000D+00 E= 8.006289D-01 MO Center= 5.8D-02, -3.5D-01, 3.8D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.414324 7 C s 223 9.248125 9 C s 401 -6.710347 15 O s 131 -6.559295 5 C px 252 -5.110897 10 C s 281 5.053104 11 C s 133 4.888075 5 C pz 165 4.317377 7 C s 43 4.104616 2 N s 199 3.895599 8 C px Vector 184 Occ=0.000000D+00 E= 8.075410D-01 MO Center= 2.6D-01, -2.1D-01, 7.4D-03, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.760604 7 C s 130 -15.768371 5 C s 43 12.067960 2 N s 102 10.662780 4 C px 133 10.465746 5 C pz 199 8.181820 8 C px 281 -6.793216 11 C s 72 -6.590590 3 O s 430 6.528750 16 N s 198 -5.999860 8 C s Vector 185 Occ=0.000000D+00 E= 8.108918D-01 MO Center= -1.3D-01, -4.7D-01, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.039775 4 C s 43 -14.293899 2 N s 430 12.658535 16 N s 252 -11.291828 10 C s 314 9.743150 12 N s 223 9.225866 9 C s 194 -9.063865 8 C s 401 -6.659703 15 O s 488 -6.347687 18 O s 546 6.239056 23 H s Vector 186 Occ=0.000000D+00 E= 8.271574D-01 MO Center= -2.3D-01, 1.1D-02, -2.0D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.423035 16 N s 169 12.237148 7 C s 194 -10.020133 8 C s 165 9.868442 7 C s 130 -7.752597 5 C s 199 6.597589 8 C px 102 5.507514 4 C px 223 4.870669 9 C s 133 4.471147 5 C pz 129 4.356024 5 C pz Vector 187 Occ=0.000000D+00 E= 8.375827D-01 MO Center= 4.5D-01, 2.8D-01, 6.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.248158 9 C s 310 -7.434352 12 N s 195 -6.633853 8 C px 430 -6.379294 16 N s 194 -5.949434 8 C s 97 -5.895080 4 C s 224 -5.410799 9 C px 229 5.136383 9 C py 169 -4.895472 7 C s 165 4.479302 7 C s Vector 188 Occ=0.000000D+00 E= 8.482433D-01 MO Center= 3.4D-01, -6.0D-01, 7.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 17.741967 10 C s 43 -12.031719 2 N s 130 11.479931 5 C s 169 -10.745629 7 C s 314 -10.028284 12 N s 281 -7.007868 11 C s 223 -6.672776 9 C s 97 6.551419 4 C s 546 5.691975 23 H s 198 5.658072 8 C s Vector 189 Occ=0.000000D+00 E= 8.497425D-01 MO Center= 2.7D-01, 2.5D-01, 1.7D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.448924 7 C s 169 8.677632 7 C s 430 7.430307 16 N s 130 -6.199974 5 C s 194 -5.711389 8 C s 546 5.695448 23 H s 199 5.632259 8 C px 314 -5.388015 12 N s 401 -5.073221 15 O s 43 4.905148 2 N s Vector 190 Occ=0.000000D+00 E= 8.678231D-01 MO Center= 5.7D-01, -3.2D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.953104 9 C s 194 -9.893371 8 C s 39 -6.578149 2 N s 430 6.543616 16 N s 97 6.227772 4 C s 310 6.127375 12 N s 488 -4.726091 18 O s 546 4.453746 23 H s 130 -4.266672 5 C s 281 -3.922594 11 C s Vector 191 Occ=0.000000D+00 E= 8.712053D-01 MO Center= 2.4D-01, 8.1D-01, 1.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 7.090439 23 H s 223 -6.032527 9 C s 401 -5.398929 15 O s 314 5.251168 12 N s 165 5.127669 7 C s 281 4.270215 11 C s 194 -4.151677 8 C s 254 4.004572 10 C py 257 -3.788692 10 C px 430 3.637410 16 N s Vector 192 Occ=0.000000D+00 E= 8.840471D-01 MO Center= -4.6D-01, -2.7D-01, -3.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.722945 4 C s 126 -12.076522 5 C s 169 11.100655 7 C s 165 10.958918 7 C s 223 -10.304615 9 C s 194 8.670585 8 C s 133 6.948813 5 C pz 43 -4.985396 2 N s 282 4.676114 11 C px 401 4.492481 15 O s Vector 193 Occ=0.000000D+00 E= 8.860374D-01 MO Center= -6.1D-01, 1.9D-01, -4.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -8.660160 16 N s 165 8.567845 7 C s 43 8.024941 2 N s 252 6.902338 10 C s 97 -6.409860 4 C s 130 -6.007353 5 C s 430 5.402489 16 N s 223 -4.580212 9 C s 126 -4.479787 5 C s 199 4.015329 8 C px Vector 194 Occ=0.000000D+00 E= 8.924117D-01 MO Center= -4.4D-02, -2.4D-01, 2.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 7.863213 23 H s 98 -6.858527 4 C px 281 6.855534 11 C s 128 6.343068 5 C py 195 6.329439 8 C px 223 -5.921368 9 C s 401 -5.946275 15 O s 39 -5.751364 2 N s 430 5.635449 16 N s 426 5.499328 16 N s Vector 195 Occ=0.000000D+00 E= 9.068052D-01 MO Center= -3.8D-01, 1.8D-01, -1.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.972837 11 C s 97 -9.192362 4 C s 254 5.257939 10 C py 165 -4.827498 7 C s 426 -4.440985 16 N s 45 4.006322 2 N py 225 3.908872 9 C py 132 3.772369 5 C py 224 -3.776965 9 C px 196 -3.558965 8 C py Vector 196 Occ=0.000000D+00 E= 9.117422D-01 MO Center= 3.4D-01, 3.5D-01, 2.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.060844 11 C s 257 6.211105 10 C px 224 -6.061732 9 C px 252 -5.827375 10 C s 254 5.823061 10 C py 546 4.956803 23 H s 199 4.819872 8 C px 228 -4.806192 9 C px 283 4.333176 11 C py 126 4.051915 5 C s Vector 197 Occ=0.000000D+00 E= 9.205850D-01 MO Center= 4.7D-02, -1.3D-01, -5.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 22.604468 11 C s 252 -13.943023 10 C s 97 -11.069135 4 C s 98 -8.882910 4 C px 401 7.113037 15 O s 546 -7.116896 23 H s 430 -6.300882 16 N s 43 -6.241814 2 N s 102 -5.189568 4 C px 199 -4.819842 8 C px Vector 198 Occ=0.000000D+00 E= 9.325617D-01 MO Center= -5.0D-01, 5.2D-01, -4.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.788512 7 C s 194 -10.374045 8 C s 169 -9.458635 7 C s 223 8.808904 9 C s 401 -6.336863 15 O s 546 5.497440 23 H s 459 -5.041178 17 O s 130 4.615923 5 C s 97 -4.493368 4 C s 129 4.410276 5 C pz Vector 199 Occ=0.000000D+00 E= 9.592171D-01 MO Center= 6.0D-02, -2.0D-01, 2.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.526525 16 N s 39 5.533377 2 N s 401 -5.176096 15 O s 225 5.073077 9 C py 430 4.740226 16 N s 252 4.459959 10 C s 43 4.366640 2 N s 196 -3.942143 8 C py 253 -3.444803 10 C px 194 -3.275598 8 C s Vector 200 Occ=0.000000D+00 E= 9.674182D-01 MO Center= -1.4D-01, -4.6D-01, -3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.801158 7 C s 133 9.199004 5 C pz 39 7.110424 2 N s 130 -6.136742 5 C s 310 5.036043 12 N s 281 -4.839851 11 C s 401 -4.794435 15 O s 199 4.627894 8 C px 99 4.597313 4 C py 43 4.545926 2 N s Vector 201 Occ=0.000000D+00 E= 9.845973D-01 MO Center= 1.1D+00, -3.5D-02, 3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.434753 7 C s 133 3.577878 5 C pz 259 3.452320 10 C pz 223 -3.174672 9 C s 317 -2.998183 12 N pz 316 -2.868398 12 N py 102 2.691689 4 C px 103 2.511458 4 C py 426 2.486392 16 N s 287 -2.216000 11 C py Vector 202 Occ=0.000000D+00 E= 9.909862D-01 MO Center= -1.0D+00, -5.2D-02, -6.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 -3.939228 8 C py 132 3.600783 5 C py 201 2.935724 8 C pz 104 -2.853886 4 C pz 401 2.770228 15 O s 252 -2.674945 10 C s 196 2.387718 8 C py 432 2.308401 16 N py 103 -2.233672 4 C py 546 -2.128774 23 H s Vector 203 Occ=0.000000D+00 E= 9.997701D-01 MO Center= -7.3D-01, -7.2D-02, -5.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.410686 10 C s 254 4.105423 10 C py 310 -4.051780 12 N s 223 -4.007412 9 C s 201 3.914624 8 C pz 104 -3.772121 4 C pz 257 3.641065 10 C px 102 3.515448 4 C px 286 -3.180481 11 C px 44 -3.122995 2 N px Vector 204 Occ=0.000000D+00 E= 1.014751D+00 MO Center= -2.9D-01, 2.2D-02, -6.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.031242 10 C s 225 5.873841 9 C py 401 -5.808242 15 O s 97 5.733622 4 C s 281 -5.196039 11 C s 430 5.156972 16 N s 310 -4.436942 12 N s 39 -4.277785 2 N s 196 -4.027614 8 C py 99 -2.985228 4 C py Vector 205 Occ=0.000000D+00 E= 1.024342D+00 MO Center= 4.7D-02, -4.3D-01, -2.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.381246 8 C s 426 -6.502934 16 N s 314 -5.962659 12 N s 43 5.901300 2 N s 126 -5.698430 5 C s 310 -5.481611 12 N s 132 4.344096 5 C py 253 4.317713 10 C px 98 -4.283021 4 C px 281 4.164686 11 C s Vector 206 Occ=0.000000D+00 E= 1.033298D+00 MO Center= 6.3D-01, 1.8D-01, 3.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.395633 9 C s 254 -7.819198 10 C py 252 -7.543093 10 C s 126 -6.851983 5 C s 224 4.313926 9 C px 282 -3.962243 11 C px 314 3.676424 12 N s 431 3.675944 16 N px 401 -3.641317 15 O s 281 -3.471168 11 C s Vector 207 Occ=0.000000D+00 E= 1.048265D+00 MO Center= 1.4D+00, 2.2D-01, 4.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.617732 5 C s 310 -8.620952 12 N s 314 7.697957 12 N s 254 -5.404192 10 C py 252 5.135754 10 C s 165 -5.025901 7 C s 311 4.808416 12 N px 196 4.601596 8 C py 253 4.608839 10 C px 225 -4.301140 9 C py Vector 208 Occ=0.000000D+00 E= 1.049872D+00 MO Center= -1.1D+00, -8.0D-01, -6.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.763884 2 N s 126 9.641394 5 C s 39 -6.644270 2 N s 430 -5.622786 16 N s 99 -4.719074 4 C py 14 -4.404480 1 O s 223 -4.264234 9 C s 195 4.105996 8 C px 97 4.037839 4 C s 41 -3.695338 2 N py Vector 209 Occ=0.000000D+00 E= 1.058540D+00 MO Center= -2.0D-01, 4.5D-01, 3.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.655606 5 C s 252 -11.872190 10 C s 430 10.765132 16 N s 194 -8.232016 8 C s 225 -5.769099 9 C py 97 -5.561161 4 C s 459 -5.318722 17 O s 99 -4.825893 4 C py 228 4.705077 9 C px 223 4.479527 9 C s Vector 210 Occ=0.000000D+00 E= 1.070905D+00 MO Center= 1.1D-01, -3.9D-02, -1.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.697863 5 C s 169 -7.206021 7 C s 281 -7.234336 11 C s 165 -5.658116 7 C s 130 5.150258 5 C s 224 4.969549 9 C px 43 -4.687364 2 N s 194 4.581640 8 C s 133 -4.470957 5 C pz 97 -4.439430 4 C s Vector 211 Occ=0.000000D+00 E= 1.082407D+00 MO Center= 7.8D-02, 1.3D-01, -2.8D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.355530 8 C s 426 -7.648478 16 N s 165 5.953281 7 C s 223 -4.867898 9 C s 196 4.825924 8 C py 169 4.437894 7 C s 126 -4.270584 5 C s 253 -4.229425 10 C px 431 -3.975050 16 N px 310 3.853534 12 N s Vector 212 Occ=0.000000D+00 E= 1.106506D+00 MO Center= 3.0D-01, 1.2D+00, 1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.284611 5 C s 224 11.229171 9 C px 194 10.495643 8 C s 169 -8.293442 7 C s 252 -7.865756 10 C s 426 -7.769053 16 N s 196 7.398277 8 C py 254 -6.064270 10 C py 430 -5.765265 16 N s 165 -5.497340 7 C s Vector 213 Occ=0.000000D+00 E= 1.116963D+00 MO Center= 2.1D-01, -1.1D-01, 1.9D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.936164 11 C s 97 -6.368079 4 C s 310 -6.145533 12 N s 253 5.666482 10 C px 194 -5.497062 8 C s 252 -5.424807 10 C s 43 5.250780 2 N s 223 5.093396 9 C s 430 -4.447582 16 N s 165 4.246073 7 C s Vector 214 Occ=0.000000D+00 E= 1.124585D+00 MO Center= 1.5D-01, 6.4D-02, 4.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.177396 5 C s 169 -7.744621 7 C s 194 -7.606769 8 C s 43 -6.840230 2 N s 99 -6.298842 4 C py 254 4.996503 10 C py 130 4.737865 5 C s 283 4.623209 11 C py 224 -4.224077 9 C px 282 3.793429 11 C px Vector 215 Occ=0.000000D+00 E= 1.144587D+00 MO Center= -4.2D-01, -4.5D-01, -3.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.169541 9 C s 252 -10.465510 10 C s 97 -8.998557 4 C s 126 -9.017052 5 C s 253 8.531344 10 C px 281 8.446926 11 C s 430 6.739491 16 N s 43 -5.558596 2 N s 132 -5.387227 5 C py 39 5.203196 2 N s Vector 216 Occ=0.000000D+00 E= 1.154202D+00 MO Center= 4.2D-01, -1.4D-01, 3.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.798633 8 C s 126 -11.059656 5 C s 97 10.126143 4 C s 281 -9.140102 11 C s 223 -7.307107 9 C s 253 -5.829541 10 C px 43 5.260389 2 N s 282 4.417844 11 C px 196 -4.208257 8 C py 225 4.074442 9 C py Vector 217 Occ=0.000000D+00 E= 1.161190D+00 MO Center= -4.2D-01, -4.0D-01, -4.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.567035 5 C s 310 8.921773 12 N s 252 -8.373268 10 C s 43 5.678804 2 N s 39 -5.601440 2 N s 196 5.426796 8 C py 253 -4.958427 10 C px 131 -4.408510 5 C px 99 -3.590321 4 C py 224 3.518428 9 C px Vector 218 Occ=0.000000D+00 E= 1.172703D+00 MO Center= -3.4D-01, -9.9D-02, -3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.198879 5 C s 169 4.995796 7 C s 426 -4.787751 16 N s 224 -4.413376 9 C px 194 -4.130722 8 C s 195 -3.629904 8 C px 310 -3.475127 12 N s 368 2.693817 14 O s 200 2.586786 8 C py 287 -2.491010 11 C py Vector 219 Occ=0.000000D+00 E= 1.175337D+00 MO Center= 1.6D+00, -2.5D-01, 4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.940300 10 C s 343 -4.814354 13 O s 430 -4.642518 16 N s 311 3.442305 12 N px 314 3.371152 12 N s 281 -3.274133 11 C s 372 -3.243651 14 O s 310 2.902143 12 N s 286 2.731463 11 C px 488 2.481495 18 O s Vector 220 Occ=0.000000D+00 E= 1.185976D+00 MO Center= -3.0D-01, 3.0D-01, -4.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.183531 9 C s 252 -11.641451 10 C s 281 11.147644 11 C s 126 10.908155 5 C s 97 -9.489127 4 C s 165 8.545239 7 C s 253 7.688257 10 C px 225 -7.432320 9 C py 196 7.176533 8 C py 169 6.748216 7 C s Vector 221 Occ=0.000000D+00 E= 1.188043D+00 MO Center= -4.8D-01, -3.0D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.027234 16 N s 39 5.800587 2 N s 165 4.748770 7 C s 195 4.480375 8 C px 401 -4.277797 15 O s 127 -4.197273 5 C px 126 -4.090845 5 C s 14 -3.557207 1 O s 43 3.565270 2 N s 196 -3.438022 8 C py Vector 222 Occ=0.000000D+00 E= 1.192984D+00 MO Center= -6.5D-01, 1.1D+00, -5.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.107095 5 C s 97 -8.243509 4 C s 426 -7.811294 16 N s 459 6.921050 17 O s 281 4.889142 11 C s 99 -4.490075 4 C py 430 -4.507643 16 N s 127 4.356246 5 C px 196 4.369542 8 C py 252 -4.059651 10 C s Vector 223 Occ=0.000000D+00 E= 1.199235D+00 MO Center= -1.7D-02, -1.6D+00, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.318020 7 C s 165 5.042266 7 C s 194 -4.400508 8 C s 281 3.807101 11 C s 223 3.681493 9 C s 310 -3.523454 12 N s 430 -3.354018 16 N s 343 3.263819 13 O s 43 3.205876 2 N s 126 -3.078852 5 C s Vector 224 Occ=0.000000D+00 E= 1.205915D+00 MO Center= -1.6D-01, -2.0D-02, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.645799 11 C s 252 7.562865 10 C s 223 -6.739076 9 C s 253 -5.321291 10 C px 194 5.070838 8 C s 283 -3.841315 11 C py 39 3.376860 2 N s 43 3.360743 2 N s 225 3.242498 9 C py 103 2.906691 4 C py Vector 225 Occ=0.000000D+00 E= 1.210036D+00 MO Center= 6.7D-01, -1.3D+00, 8.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.917659 5 C s 97 -5.571997 4 C s 165 -3.744962 7 C s 43 -3.342119 2 N s 194 2.971909 8 C s 223 -2.730897 9 C s 257 2.730715 10 C px 169 -2.688006 7 C s 228 -2.502072 9 C px 286 -2.458240 11 C px Vector 226 Occ=0.000000D+00 E= 1.214287D+00 MO Center= 7.0D-02, 1.0D-01, 1.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.595659 7 C s 39 -6.253692 2 N s 426 5.800267 16 N s 165 5.477981 7 C s 99 -5.016357 4 C py 132 4.961773 5 C py 223 4.890279 9 C s 130 -4.392510 5 C s 281 4.338221 11 C s 133 4.241969 5 C pz Vector 227 Occ=0.000000D+00 E= 1.226894D+00 MO Center= -5.5D-01, -8.9D-01, -4.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.992521 2 N s 72 -8.006504 3 O s 39 6.476183 2 N s 165 -6.079409 7 C s 281 5.792158 11 C s 103 5.446603 4 C py 194 -5.251008 8 C s 287 -4.995103 11 C py 314 4.476106 12 N s 14 -4.070920 1 O s Vector 228 Occ=0.000000D+00 E= 1.228912D+00 MO Center= 3.2D-01, 1.3D+00, 3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.693839 9 C s 252 -6.025278 10 C s 194 -5.220553 8 C s 253 4.814107 10 C px 126 4.536493 5 C s 310 -4.128281 12 N s 97 -4.082343 4 C s 225 -3.915144 9 C py 201 -3.425102 8 C pz 200 2.708294 8 C py Vector 229 Occ=0.000000D+00 E= 1.232249D+00 MO Center= 1.1D+00, 3.5D-01, 2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.190860 7 C s 372 -5.186138 14 O s 169 4.390868 7 C s 194 3.772369 8 C s 316 -3.755287 12 N py 312 -3.575807 12 N py 126 -3.281347 5 C s 426 -3.283491 16 N s 310 3.254074 12 N s 14 3.113480 1 O s Vector 230 Occ=0.000000D+00 E= 1.238885D+00 MO Center= -7.6D-02, 8.3D-01, 1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 12.013959 16 N s 314 6.787928 12 N s 169 5.886887 7 C s 488 -5.563439 18 O s 200 -5.435183 8 C py 281 4.807573 11 C s 343 -4.387675 13 O s 459 -4.379570 17 O s 130 -4.007378 5 C s 133 4.018445 5 C pz Vector 231 Occ=0.000000D+00 E= 1.241514D+00 MO Center= 6.1D-01, 4.7D-01, 3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 16.244045 10 C s 281 -10.820404 11 C s 283 -6.624660 11 C py 253 -6.341318 10 C px 39 6.163740 2 N s 225 4.935956 9 C py 99 4.778645 4 C py 546 -4.336330 23 H s 195 -4.172231 8 C px 169 3.883220 7 C s Vector 232 Occ=0.000000D+00 E= 1.249254D+00 MO Center= 6.9D-02, 2.3D-01, 8.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.342033 5 C s 281 6.792321 11 C s 97 -6.086073 4 C s 194 -5.516033 8 C s 99 -4.600461 4 C py 223 4.370316 9 C s 253 4.315598 10 C px 426 4.294132 16 N s 310 -4.091731 12 N s 132 3.461557 5 C py Vector 233 Occ=0.000000D+00 E= 1.257935D+00 MO Center= -6.6D-01, -4.5D-01, -2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.654094 8 C s 14 6.992027 1 O s 43 -6.982612 2 N s 281 -6.434206 11 C s 97 6.375485 4 C s 126 -5.473615 5 C s 252 -5.178590 10 C s 310 5.182830 12 N s 314 4.836771 12 N s 372 -4.795236 14 O s Vector 234 Occ=0.000000D+00 E= 1.260599D+00 MO Center= 2.2D-01, 2.0D-01, -6.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.401521 9 C s 194 -12.002830 8 C s 169 -7.418532 7 C s 97 -5.730022 4 C s 126 5.674924 5 C s 253 5.375136 10 C px 310 -5.352516 12 N s 459 -5.276115 17 O s 372 -5.134895 14 O s 165 -5.050453 7 C s Vector 235 Occ=0.000000D+00 E= 1.265038D+00 MO Center= 7.5D-01, -8.3D-03, 8.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.428492 8 C s 372 -7.788684 14 O s 314 7.726372 12 N s 43 -6.908095 2 N s 223 -6.112495 9 C s 72 5.011059 3 O s 310 4.923143 12 N s 426 -3.993686 16 N s 224 3.769394 9 C px 257 -3.505868 10 C px Vector 236 Occ=0.000000D+00 E= 1.269546D+00 MO Center= -6.2D-01, 5.4D-01, 7.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -8.806861 18 O s 72 8.472277 3 O s 431 -6.293375 16 N px 44 5.959102 2 N px 223 5.838308 9 C s 169 -5.742640 7 C s 343 -5.084364 13 O s 316 4.976596 12 N py 372 4.941077 14 O s 14 -4.838116 1 O s Vector 237 Occ=0.000000D+00 E= 1.283268D+00 MO Center= -3.6D-01, -6.6D-01, -3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.967872 10 C s 430 7.211074 16 N s 169 6.638117 7 C s 223 -6.607008 9 C s 97 -6.176554 4 C s 488 -5.673163 18 O s 195 5.552353 8 C px 130 -5.372109 5 C s 426 5.191861 16 N s 199 5.154267 8 C px Vector 238 Occ=0.000000D+00 E= 1.288380D+00 MO Center= -4.5D-01, -5.1D-01, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.645800 2 N s 459 8.339229 17 O s 39 7.993516 2 N s 14 -7.800186 1 O s 488 -7.292108 18 O s 372 -7.005472 14 O s 126 -6.728206 5 C s 169 6.481057 7 C s 431 -6.430834 16 N px 281 -6.247284 11 C s Vector 239 Occ=0.000000D+00 E= 1.290823D+00 MO Center= -6.7D-02, -4.3D-01, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.335342 5 C s 314 6.857333 12 N s 459 6.488452 17 O s 372 -6.418843 14 O s 43 -6.179641 2 N s 97 -5.212483 4 C s 194 -5.156042 8 C s 432 -4.848709 16 N py 252 4.776653 10 C s 131 -4.449235 5 C px Vector 240 Occ=0.000000D+00 E= 1.299045D+00 MO Center= -1.8D-01, -2.5D-01, -8.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.146419 12 N s 169 9.431662 7 C s 72 8.201270 3 O s 343 -7.755805 13 O s 97 6.712101 4 C s 281 -6.346403 11 C s 488 5.652003 18 O s 44 5.609383 2 N px 14 -5.531721 1 O s 310 5.148695 12 N s Vector 241 Occ=0.000000D+00 E= 1.302645D+00 MO Center= -5.7D-01, -6.9D-01, -6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.023688 5 C s 165 -9.562260 7 C s 169 -8.577230 7 C s 314 -6.720469 12 N s 43 6.250726 2 N s 343 6.033543 13 O s 133 -4.323057 5 C pz 257 4.013785 10 C px 130 3.925462 5 C s 103 3.663821 4 C py Vector 242 Occ=0.000000D+00 E= 1.311881D+00 MO Center= 1.7D-01, 3.9D-01, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.496472 8 C s 281 -9.203775 11 C s 343 8.061503 13 O s 223 -7.626176 9 C s 252 6.081157 10 C s 314 -4.642214 12 N s 283 -4.383504 11 C py 316 -4.358772 12 N py 195 4.217350 8 C px 224 3.791459 9 C px Vector 243 Occ=0.000000D+00 E= 1.318116D+00 MO Center= -1.1D+00, 6.4D-01, -2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.338732 17 O s 488 -7.948025 18 O s 223 -7.428161 9 C s 126 -7.098712 5 C s 314 6.368389 12 N s 430 -6.357844 16 N s 194 5.132596 8 C s 397 5.100119 15 O s 97 4.889999 4 C s 254 4.808069 10 C py Vector 244 Occ=0.000000D+00 E= 1.334119D+00 MO Center= 1.3D-01, 2.1D-01, -5.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 21.344577 11 C s 169 12.757035 7 C s 252 -8.553617 10 C s 72 7.617113 3 O s 343 7.611144 13 O s 314 -7.125622 12 N s 430 6.962408 16 N s 133 6.783950 5 C pz 223 -6.671280 9 C s 253 6.236231 10 C px Vector 245 Occ=0.000000D+00 E= 1.338980D+00 MO Center= 3.3D-01, 4.5D-02, 9.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 20.108335 4 C s 254 13.454767 10 C py 43 -10.758372 2 N s 282 10.089662 11 C px 224 -9.204014 9 C px 194 -8.237181 8 C s 223 -7.893154 9 C s 225 6.098729 9 C py 98 5.813898 4 C px 14 5.684613 1 O s Vector 246 Occ=0.000000D+00 E= 1.340947D+00 MO Center= -4.1D-01, -4.9D-01, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.040198 7 C s 43 9.724522 2 N s 14 -9.590610 1 O s 133 7.325911 5 C pz 252 -7.058037 10 C s 130 -6.107362 5 C s 314 5.885463 12 N s 223 5.348733 9 C s 72 4.901429 3 O s 97 4.844266 4 C s Vector 247 Occ=0.000000D+00 E= 1.354427D+00 MO Center= 4.7D-02, 2.9D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 13.661139 16 N s 223 -12.113792 9 C s 488 -9.825971 18 O s 126 8.607475 5 C s 372 -7.141532 14 O s 252 -6.918651 10 C s 195 6.404582 8 C px 281 5.918690 11 C s 316 -5.681749 12 N py 455 5.493463 17 O s Vector 248 Occ=0.000000D+00 E= 1.356595D+00 MO Center= -6.3D-01, -1.2D+00, -3.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.190375 2 N s 430 8.813031 16 N s 126 -8.260036 5 C s 68 7.227500 3 O s 14 -6.996397 1 O s 372 -6.489961 14 O s 459 -6.031409 17 O s 103 5.770725 4 C py 314 5.366211 12 N s 281 -5.035736 11 C s Vector 249 Occ=0.000000D+00 E= 1.368465D+00 MO Center= 5.9D-01, 1.7D-01, 3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.490377 1 O s 430 7.858816 16 N s 459 -7.398785 17 O s 98 6.763935 4 C px 252 -6.729660 10 C s 282 6.650131 11 C px 126 6.431122 5 C s 372 -6.347776 14 O s 314 6.186737 12 N s 195 -5.339879 8 C px Vector 250 Occ=0.000000D+00 E= 1.376953D+00 MO Center= -4.5D-01, 1.4D+00, 3.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.869003 16 N s 459 -12.115555 17 O s 169 10.754497 7 C s 43 8.719930 2 N s 126 -7.381196 5 C s 484 7.052742 18 O s 432 6.817343 16 N py 200 -6.663378 8 C py 199 6.509449 8 C px 130 -5.895878 5 C s Vector 251 Occ=0.000000D+00 E= 1.378631D+00 MO Center= 3.5D-01, 1.2D-02, 2.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.949717 11 C s 314 -9.177180 12 N s 43 -8.493587 2 N s 343 8.466384 13 O s 72 7.749423 3 O s 98 -7.170841 4 C px 97 -6.718793 4 C s 225 5.965006 9 C py 257 5.355245 10 C px 252 5.177928 10 C s Vector 252 Occ=0.000000D+00 E= 1.386098D+00 MO Center= -1.9D-01, -7.0D-01, -1.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.330769 4 C s 223 -10.132406 9 C s 281 -9.322335 11 C s 282 9.057152 11 C px 14 7.710528 1 O s 254 7.570052 10 C py 252 -7.303536 10 C s 430 -7.286484 16 N s 98 7.080448 4 C px 459 6.704686 17 O s Vector 253 Occ=0.000000D+00 E= 1.393811D+00 MO Center= 6.3D-01, 4.7D-01, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.558425 12 N s 343 -11.234260 13 O s 223 -7.954412 9 C s 339 6.972364 13 O s 488 -6.967205 18 O s 257 -5.583488 10 C px 430 5.530174 16 N s 316 4.749016 12 N py 254 -4.599729 10 C py 281 -4.353958 11 C s Vector 254 Occ=0.000000D+00 E= 1.404265D+00 MO Center= 1.2D-02, 6.1D-01, -2.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.440366 7 C s 314 -12.996989 12 N s 372 12.249540 14 O s 97 12.151772 4 C s 194 11.961042 8 C s 281 -10.254731 11 C s 126 -8.551095 5 C s 252 8.216960 10 C s 133 7.066511 5 C pz 257 7.053658 10 C px Vector 255 Occ=0.000000D+00 E= 1.411275D+00 MO Center= -5.3D-01, 2.7D-01, -3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 10.012155 17 O s 225 -7.830009 9 C py 223 7.745304 9 C s 126 7.354151 5 C s 72 7.132972 3 O s 132 -7.055918 5 C py 14 -6.729455 1 O s 44 6.604548 2 N px 252 -6.512088 10 C s 314 -5.549176 12 N s Vector 256 Occ=0.000000D+00 E= 1.422315D+00 MO Center= -5.2D-01, -3.7D-02, -3.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.565563 18 O s 223 9.276753 9 C s 43 -9.185443 2 N s 97 8.912931 4 C s 459 -8.301432 17 O s 431 7.798385 16 N px 169 -6.454761 7 C s 165 -6.397209 7 C s 372 6.178925 14 O s 316 5.889301 12 N py Vector 257 Occ=0.000000D+00 E= 1.428617D+00 MO Center= -4.3D-01, -3.1D-02, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -17.738592 4 C s 43 16.658771 2 N s 488 10.050937 18 O s 126 8.321416 5 C s 14 -7.788573 1 O s 397 7.824891 15 O s 430 -7.442514 16 N s 225 -6.216582 9 C py 103 5.573638 4 C py 431 5.601161 16 N px Vector 258 Occ=0.000000D+00 E= 1.433216D+00 MO Center= -3.9D-01, -1.3D-01, -3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.984670 2 N s 459 10.657542 17 O s 72 -9.753145 3 O s 488 -7.208958 18 O s 431 -5.831132 16 N px 68 5.533714 3 O s 430 -5.216981 16 N s 44 -5.053377 2 N px 281 -4.705227 11 C s 455 -4.717487 17 O s Vector 259 Occ=0.000000D+00 E= 1.437133D+00 MO Center= -3.4D-01, -6.9D-01, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.067688 5 C s 194 -15.798157 8 C s 72 -11.543118 3 O s 314 -10.396788 12 N s 14 10.322050 1 O s 44 -8.928526 2 N px 257 6.824876 10 C px 97 -6.531615 4 C s 165 6.259852 7 C s 430 6.202932 16 N s Vector 260 Occ=0.000000D+00 E= 1.442653D+00 MO Center= -9.4D-01, -2.3D-01, -5.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.982796 16 N s 281 -11.494031 11 C s 72 9.588872 3 O s 488 -9.535890 18 O s 44 7.774731 2 N px 169 7.297065 7 C s 254 -6.357511 10 C py 43 -5.403287 2 N s 194 -5.394042 8 C s 165 5.267510 7 C s Vector 261 Occ=0.000000D+00 E= 1.449159D+00 MO Center= 3.5D-01, -8.5D-02, 5.4D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 11.254434 10 C py 281 8.225866 11 C s 194 -6.832288 8 C s 14 5.742059 1 O s 430 5.617813 16 N s 283 4.598926 11 C py 224 -3.969060 9 C px 72 -3.786804 3 O s 397 3.456569 15 O s 44 -3.429905 2 N px Vector 262 Occ=0.000000D+00 E= 1.454255D+00 MO Center= 5.7D-01, -1.5D-01, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 14.524420 14 O s 316 13.189021 12 N py 281 12.705373 11 C s 343 -11.422008 13 O s 223 -8.300446 9 C s 430 7.659699 16 N s 194 7.317071 8 C s 488 -7.064286 18 O s 368 -6.514915 14 O s 14 6.142420 1 O s Vector 263 Occ=0.000000D+00 E= 1.463545D+00 MO Center= -3.8D-01, -7.3D-02, -7.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.235159 7 C s 97 15.599398 4 C s 126 -14.117962 5 C s 194 13.741221 8 C s 165 11.486649 7 C s 130 -10.553562 5 C s 133 10.556503 5 C pz 314 10.192463 12 N s 372 -7.100597 14 O s 225 6.542964 9 C py Vector 264 Occ=0.000000D+00 E= 1.476493D+00 MO Center= 7.4D-01, 6.5D-02, 5.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 -12.392583 12 N py 194 12.087656 8 C s 343 11.966284 13 O s 430 -10.979804 16 N s 254 -8.976560 10 C py 223 8.438425 9 C s 372 -7.996065 14 O s 165 -7.390246 7 C s 72 -7.117595 3 O s 286 -6.964561 11 C px Vector 265 Occ=0.000000D+00 E= 1.486859D+00 MO Center= 1.3D-02, -4.7D-01, -3.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.870924 4 C s 281 -11.383966 11 C s 126 -10.404735 5 C s 194 9.725803 8 C s 169 -8.727142 7 C s 165 -7.020550 7 C s 223 -6.824836 9 C s 314 6.700426 12 N s 282 6.568951 11 C px 195 5.956541 8 C px Vector 266 Occ=0.000000D+00 E= 1.492961D+00 MO Center= 2.7D-01, 2.5D-01, 4.0D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.705968 9 C s 97 -7.193696 4 C s 194 -7.186845 8 C s 165 6.225427 7 C s 252 -5.330125 10 C s 225 -5.002419 9 C py 372 -4.979006 14 O s 397 4.588316 15 O s 368 4.310108 14 O s 430 4.315600 16 N s Vector 267 Occ=0.000000D+00 E= 1.496599D+00 MO Center= -3.3D-01, 1.3D-01, -7.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.119656 5 C s 223 6.614317 9 C s 254 -6.553113 10 C py 169 -6.113516 7 C s 281 -6.084664 11 C s 97 -5.565577 4 C s 224 4.603027 9 C px 196 4.366108 8 C py 426 -4.340234 16 N s 133 -4.131455 5 C pz Vector 268 Occ=0.000000D+00 E= 1.506687D+00 MO Center= -1.5D-01, -7.9D-01, -3.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.291802 5 C s 282 12.194769 11 C px 98 12.053407 4 C px 254 9.721347 10 C py 223 -9.265143 9 C s 281 -8.161168 11 C s 97 8.021660 4 C s 10 6.620034 1 O s 14 -6.575274 1 O s 100 6.264537 4 C pz Vector 269 Occ=0.000000D+00 E= 1.510514D+00 MO Center= -2.1D-01, 1.8D-01, -2.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 19.012888 10 C s 97 18.382479 4 C s 126 -17.904829 5 C s 281 -11.160720 11 C s 430 9.448737 16 N s 127 -7.932614 5 C px 459 -7.406991 17 O s 223 -7.012153 9 C s 225 6.535022 9 C py 253 -6.181960 10 C px Vector 270 Occ=0.000000D+00 E= 1.516835D+00 MO Center= 1.1D-01, -9.2D-01, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -11.271878 7 C s 72 10.871185 3 O s 44 9.480363 2 N px 43 -9.427760 2 N s 102 -8.581286 4 C px 165 -8.359960 7 C s 126 8.066648 5 C s 343 -7.846702 13 O s 316 7.439831 12 N py 254 7.082055 10 C py Vector 271 Occ=0.000000D+00 E= 1.526291D+00 MO Center= -1.5D-01, -4.6D-02, -8.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.951551 7 C s 430 8.573379 16 N s 459 -8.328914 17 O s 14 -5.846333 1 O s 43 5.387098 2 N s 432 5.271245 16 N py 194 -5.007821 8 C s 165 4.912079 7 C s 200 -4.612746 8 C py 130 -4.586906 5 C s Vector 272 Occ=0.000000D+00 E= 1.535113D+00 MO Center= -1.2D-01, 1.4D+00, 1.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 27.441669 9 C s 252 -19.626330 10 C s 281 11.157045 11 C s 194 -9.172042 8 C s 546 9.044827 23 H s 401 -7.914621 15 O s 488 -7.708999 18 O s 253 7.474255 10 C px 195 -7.190895 8 C px 455 -5.904462 17 O s Vector 273 Occ=0.000000D+00 E= 1.543978D+00 MO Center= -5.7D-01, 2.0D-01, -7.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 20.596501 5 C s 195 9.524742 8 C px 224 7.577221 9 C px 98 7.159704 4 C px 99 -6.672367 4 C py 223 -6.298115 9 C s 14 -6.065928 1 O s 43 6.023471 2 N s 281 -6.037609 11 C s 197 5.444263 8 C pz Vector 274 Occ=0.000000D+00 E= 1.547920D+00 MO Center= -1.1D-01, -2.5D-01, 4.0D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 22.491696 10 C s 281 -17.611500 11 C s 126 -16.901218 5 C s 97 16.318158 4 C s 283 -7.223051 11 C py 169 7.027819 7 C s 98 6.912493 4 C px 196 -6.410111 8 C py 195 -5.902612 8 C px 484 5.759807 18 O s Vector 275 Occ=0.000000D+00 E= 1.584986D+00 MO Center= -4.1D-01, 4.8D-01, -2.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -16.417662 9 C s 126 15.032885 5 C s 97 -12.900047 4 C s 194 11.315724 8 C s 281 9.812113 11 C s 99 -8.189673 4 C py 430 -7.180380 16 N s 195 5.955154 8 C px 283 5.364755 11 C py 129 4.889525 5 C pz Vector 276 Occ=0.000000D+00 E= 1.591091D+00 MO Center= -2.5D-01, -2.9D-01, -4.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -14.959271 11 C s 97 14.845600 4 C s 194 10.664494 8 C s 223 -10.575949 9 C s 252 7.368526 10 C s 98 6.419683 4 C px 282 6.125379 11 C px 195 4.807064 8 C px 169 -4.492839 7 C s 165 -4.432711 7 C s Vector 277 Occ=0.000000D+00 E= 1.593377D+00 MO Center= 2.8D-01, -2.0D-01, 1.8D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 24.772262 11 C s 252 -17.669109 10 C s 165 -10.422225 7 C s 254 9.297681 10 C py 283 7.667252 11 C py 169 -7.232970 7 C s 430 -6.731750 16 N s 97 -6.421947 4 C s 194 5.604872 8 C s 39 -4.783179 2 N s Vector 278 Occ=0.000000D+00 E= 1.602325D+00 MO Center= -4.7D-01, 1.7D-01, -3.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 25.201564 9 C s 126 23.792490 5 C s 194 -21.894484 8 C s 252 -20.158393 10 C s 169 -13.199380 7 C s 225 -10.867358 9 C py 43 -9.306896 2 N s 196 7.677952 8 C py 130 7.038666 5 C s 397 6.818491 15 O s Vector 279 Occ=0.000000D+00 E= 1.612057D+00 MO Center= 1.2D-01, 5.2D-01, 6.8D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 16.337864 8 C s 223 -16.326242 9 C s 126 -12.320356 5 C s 252 9.082218 10 C s 165 -7.771185 7 C s 169 -7.245431 7 C s 224 6.272853 9 C px 195 6.057198 8 C px 397 -5.818984 15 O s 225 5.654607 9 C py Vector 280 Occ=0.000000D+00 E= 1.620897D+00 MO Center= -6.2D-01, 5.6D-01, -5.9D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.127271 11 C s 169 -11.706206 7 C s 126 10.275340 5 C s 252 -8.991240 10 C s 194 -8.641769 8 C s 97 -8.587593 4 C s 130 7.516339 5 C s 133 -5.058937 5 C pz 99 -4.465255 4 C py 165 -4.279117 7 C s Vector 281 Occ=0.000000D+00 E= 1.625425D+00 MO Center= -7.3D-01, -6.5D-01, -5.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.825458 5 C s 223 -7.996577 9 C s 99 -7.629345 4 C py 283 6.219946 11 C py 254 6.062453 10 C py 252 -5.938138 10 C s 165 5.712647 7 C s 39 -5.254664 2 N s 129 4.979787 5 C pz 195 4.917049 8 C px Vector 282 Occ=0.000000D+00 E= 1.637128D+00 MO Center= -5.0D-01, -3.5D-01, -3.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.500956 5 C s 430 -6.302487 16 N s 196 5.993408 8 C py 169 -5.250927 7 C s 426 -5.158329 16 N s 225 -4.641869 9 C py 127 4.544398 5 C px 130 4.437111 5 C s 281 -4.178902 11 C s 165 -4.127672 7 C s Vector 283 Occ=0.000000D+00 E= 1.643607D+00 MO Center= -1.8D-01, -5.0D-01, -4.9D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.169719 5 C s 194 -13.239121 8 C s 223 10.935936 9 C s 252 -8.679009 10 C s 196 7.504212 8 C py 225 -5.897333 9 C py 426 -4.677892 16 N s 169 4.344450 7 C s 397 4.339058 15 O s 99 -4.284171 4 C py Vector 284 Occ=0.000000D+00 E= 1.660028D+00 MO Center= -7.5D-01, -1.2D-01, -5.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.939818 5 C s 281 10.770754 11 C s 252 -10.169170 10 C s 169 8.682459 7 C s 194 -6.365383 8 C s 196 5.836023 8 C py 165 5.340681 7 C s 130 -4.956354 5 C s 314 4.202547 12 N s 128 4.036381 5 C py Vector 285 Occ=0.000000D+00 E= 1.668281D+00 MO Center= 1.6D+00, 3.7D-02, 4.6D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.954795 5 C s 128 4.849384 5 C py 223 -4.107235 9 C s 97 3.757230 4 C s 484 -3.299799 18 O s 196 3.258855 8 C py 43 -3.194047 2 N s 195 3.189756 8 C px 455 2.902285 17 O s 98 -2.549287 4 C px Vector 286 Occ=0.000000D+00 E= 1.678304D+00 MO Center= 1.6D-01, 1.3D-01, -2.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.013552 4 C s 126 -7.164982 5 C s 43 -5.983018 2 N s 224 -5.784328 9 C px 195 -5.210434 8 C px 129 -5.154344 5 C pz 98 -4.941227 4 C px 128 3.245722 5 C py 430 -3.232835 16 N s 93 -3.037848 4 C s Vector 287 Occ=0.000000D+00 E= 1.684853D+00 MO Center= -3.0D-01, -9.0D-02, -3.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 10.063761 11 C s 223 -6.324853 9 C s 254 5.830655 10 C py 426 5.316507 16 N s 126 -5.047410 5 C s 39 -4.636723 2 N s 165 -4.524220 7 C s 430 4.540582 16 N s 252 4.433168 10 C s 196 -4.368697 8 C py Vector 288 Occ=0.000000D+00 E= 1.693710D+00 MO Center= -1.8D-01, 2.4D-01, -4.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.550511 5 C s 281 -7.686532 11 C s 165 -5.328956 7 C s 426 -4.839110 16 N s 122 -4.778911 5 C s 169 -4.795346 7 C s 310 4.257041 12 N s 196 3.992402 8 C py 430 3.830557 16 N s 145 -3.782289 5 C dzz Vector 289 Occ=0.000000D+00 E= 1.715726D+00 MO Center= -9.5D-01, -1.2D-01, -5.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.407898 8 C s 281 -8.827449 11 C s 97 7.600828 4 C s 426 -6.723758 16 N s 126 6.530333 5 C s 225 -4.668009 9 C py 98 4.501900 4 C px 252 4.244041 10 C s 196 3.762521 8 C py 43 -3.667089 2 N s Vector 290 Occ=0.000000D+00 E= 1.722722D+00 MO Center= -3.3D-01, -6.3D-01, -3.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.756530 9 C s 281 9.206988 11 C s 126 -8.614453 5 C s 252 -7.914663 10 C s 225 -7.562858 9 C py 426 -7.193426 16 N s 169 4.930274 7 C s 196 4.912815 8 C py 194 -4.666912 8 C s 195 -4.312335 8 C px Vector 291 Occ=0.000000D+00 E= 1.728152D+00 MO Center= -1.9D-01, -1.0D+00, -1.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.243176 5 C s 194 -14.422403 8 C s 223 11.273399 9 C s 97 -9.308392 4 C s 39 8.110857 2 N s 281 7.982963 11 C s 252 -6.152405 10 C s 310 -5.670544 12 N s 253 4.991398 10 C px 224 -4.772697 9 C px Vector 292 Occ=0.000000D+00 E= 1.746497D+00 MO Center= 3.7D-01, -6.4D-01, -1.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.090356 9 C s 194 -9.324529 8 C s 310 -8.587199 12 N s 253 7.071549 10 C px 224 -6.576168 9 C px 126 -6.438786 5 C s 195 -5.638764 8 C px 225 -4.648036 9 C py 43 -4.599287 2 N s 397 4.195636 15 O s Vector 293 Occ=0.000000D+00 E= 1.762360D+00 MO Center= -9.9D-01, -6.0D-02, -6.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 13.794152 10 C s 223 -9.921572 9 C s 225 7.907418 9 C py 194 7.616904 8 C s 98 -7.103773 4 C px 283 -6.828525 11 C py 397 -6.183087 15 O s 253 -5.985523 10 C px 99 5.355489 4 C py 196 -5.145560 8 C py Vector 294 Occ=0.000000D+00 E= 1.776704D+00 MO Center= -7.7D-01, -6.3D-02, -7.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 -7.362299 10 C py 225 -7.243256 9 C py 196 6.835251 8 C py 126 5.717492 5 C s 224 5.362405 9 C px 282 -5.248092 11 C px 223 4.858571 9 C s 98 -4.385177 4 C px 194 -4.148539 8 C s 197 4.025882 8 C pz Vector 295 Occ=0.000000D+00 E= 1.792596D+00 MO Center= 1.4D-01, 9.6D-01, 1.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.161593 4 C s 196 8.009335 8 C py 169 -7.703905 7 C s 281 -7.664929 11 C s 427 -6.497098 16 N px 430 -5.310124 16 N s 484 -4.800729 18 O s 225 -4.370421 9 C py 165 -4.249162 7 C s 130 4.200550 5 C s Vector 296 Occ=0.000000D+00 E= 1.805275D+00 MO Center= -5.0D-01, 1.2D-01, -3.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 22.123922 5 C s 122 -7.139364 5 C s 140 -5.113712 5 C dxx 127 4.908817 5 C px 281 -4.655181 11 C s 224 4.450868 9 C px 39 -4.309052 2 N s 145 -3.997950 5 C dzz 196 3.927205 8 C py 165 -3.713569 7 C s Vector 297 Occ=0.000000D+00 E= 1.821072D+00 MO Center= 3.0D-01, -2.2D-01, -5.0D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.811440 11 C s 310 -7.230525 12 N s 224 -5.811605 9 C px 253 5.682507 10 C px 195 -5.560663 8 C px 196 -4.801458 8 C py 126 4.698820 5 C s 39 -4.600549 2 N s 223 4.509795 9 C s 99 -4.364375 4 C py Vector 298 Occ=0.000000D+00 E= 1.826248D+00 MO Center= 8.3D-01, -2.1D-01, 1.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.185703 10 C s 165 -3.375159 7 C s 131 -3.257775 5 C px 126 -3.157467 5 C s 97 3.084202 4 C s 98 -2.751396 4 C px 282 -2.277584 11 C px 254 -2.200516 10 C py 546 2.060572 23 H s 41 -1.979119 2 N py Vector 299 Occ=0.000000D+00 E= 1.846355D+00 MO Center= -3.3D-01, 3.0D-01, -1.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.419817 9 C s 426 -7.967975 16 N s 195 -6.061082 8 C px 97 -5.853400 4 C s 225 -4.802061 9 C py 196 4.360954 8 C py 310 -4.352741 12 N s 428 3.787846 16 N py 126 3.723632 5 C s 397 3.464127 15 O s Vector 300 Occ=0.000000D+00 E= 1.857457D+00 MO Center= -1.1D+00, -5.6D-02, -1.1D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 15.115972 7 C s 126 -12.709159 5 C s 161 -7.464794 7 C s 223 6.004682 9 C s 182 -5.492442 7 C dyy 179 -4.842301 7 C dxx 122 4.749219 5 C s 102 4.190191 4 C px 168 4.113941 7 C pz 143 3.933946 5 C dyy Vector 301 Occ=0.000000D+00 E= 1.868457D+00 MO Center= -6.6D-01, 1.0D-01, -2.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.445694 10 C s 126 5.812868 5 C s 223 -5.572734 9 C s 225 5.016477 9 C py 97 3.744569 4 C s 281 -3.382804 11 C s 122 -3.263538 5 C s 196 -3.061056 8 C py 397 -2.925499 15 O s 140 -2.757527 5 C dxx Vector 302 Occ=0.000000D+00 E= 1.894861D+00 MO Center= 3.7D-01, -3.5D-01, 2.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.711698 9 C s 126 6.553907 5 C s 281 5.498307 11 C s 253 5.225950 10 C px 426 -4.500870 16 N s 196 4.354529 8 C py 310 -4.340092 12 N s 195 -4.174036 8 C px 311 4.018588 12 N px 428 3.824776 16 N py Vector 303 Occ=0.000000D+00 E= 1.919531D+00 MO Center= -1.1D+00, -3.8D-01, -7.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.792089 5 C s 223 9.339049 9 C s 194 -8.520959 8 C s 281 7.917221 11 C s 252 -7.197337 10 C s 253 5.751027 10 C px 165 -5.649997 7 C s 97 -5.393186 4 C s 225 -4.287752 9 C py 161 3.886846 7 C s Vector 304 Occ=0.000000D+00 E= 1.951333D+00 MO Center= -1.7D-02, -1.3D+00, -1.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 12.218885 10 C px 310 -10.681363 12 N s 194 -10.594866 8 C s 223 10.214907 9 C s 126 8.962437 5 C s 97 -7.913483 4 C s 39 7.786824 2 N s 99 7.582907 4 C py 225 -7.162683 9 C py 252 -5.969869 10 C s Vector 305 Occ=0.000000D+00 E= 1.968021D+00 MO Center= 4.4D-01, -1.6D-01, 1.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.760554 5 C s 165 -4.594306 7 C s 310 -4.526624 12 N s 122 -4.186404 5 C s 43 4.094256 2 N s 97 -4.021887 4 C s 140 -3.982934 5 C dxx 430 3.818586 16 N s 39 -3.628439 2 N s 130 -3.361608 5 C s Vector 306 Occ=0.000000D+00 E= 1.982017D+00 MO Center= -1.9D-01, 5.4D-01, 4.0D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 10.945740 16 N s 196 -9.888950 8 C py 252 6.921224 10 C s 195 6.286661 8 C px 223 -6.311549 9 C s 428 -6.013344 16 N py 427 4.502417 16 N px 39 -4.292678 2 N s 225 4.236294 9 C py 281 -3.762379 11 C s Vector 307 Occ=0.000000D+00 E= 2.001694D+00 MO Center= 1.5D+00, -5.4D-01, 5.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.481137 9 C s 426 -6.000420 16 N s 254 -5.736344 10 C py 39 -5.545329 2 N s 312 5.350616 12 N py 310 -4.693510 12 N s 195 -4.605088 8 C px 368 3.877397 14 O s 41 -3.301618 2 N py 98 -3.111214 4 C px Vector 308 Occ=0.000000D+00 E= 2.023513D+00 MO Center= 1.6D-01, 2.0D-02, 6.7D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -11.045719 16 N s 281 10.205647 11 C s 310 -9.076416 12 N s 253 6.397945 10 C px 126 -5.438015 5 C s 196 4.332331 8 C py 98 -4.270139 4 C px 430 3.900364 16 N s 225 -3.846605 9 C py 128 3.773060 5 C py Vector 309 Occ=0.000000D+00 E= 2.031639D+00 MO Center= 5.2D-01, -9.4D-01, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.537097 2 N s 281 -9.133752 11 C s 223 8.428494 9 C s 426 -8.466444 16 N s 254 -7.414432 10 C py 126 5.846307 5 C s 310 5.851445 12 N s 43 -5.354127 2 N s 225 -5.317297 9 C py 196 5.022242 8 C py Vector 310 Occ=0.000000D+00 E= 2.048839D+00 MO Center= -9.5D-01, -7.9D-01, -2.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.375326 2 N s 426 -8.713797 16 N s 281 8.195810 11 C s 98 -6.147251 4 C px 196 5.256201 8 C py 99 5.183133 4 C py 97 -5.034244 4 C s 282 -4.880323 11 C px 43 -4.675750 2 N s 40 4.190804 2 N px Vector 311 Occ=0.000000D+00 E= 2.057011D+00 MO Center= 2.0D-01, -3.7D-01, 1.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 15.061448 12 N s 39 -12.501725 2 N s 426 -10.340370 16 N s 253 -6.001918 10 C px 97 5.914332 4 C s 43 5.087532 2 N s 195 -4.953872 8 C px 428 4.287120 16 N py 311 -4.016832 12 N px 98 -3.848721 4 C px Vector 312 Occ=0.000000D+00 E= 2.065030D+00 MO Center= -2.0D-01, 2.3D-02, 2.3D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.260274 9 C s 39 12.377604 2 N s 195 -10.325742 8 C px 43 -6.449714 2 N s 99 6.053195 4 C py 254 -5.602565 10 C py 310 -5.512607 12 N s 194 -4.763502 8 C s 224 -4.734465 9 C px 169 -3.995806 7 C s Vector 313 Occ=0.000000D+00 E= 2.082893D+00 MO Center= -1.3D+00, 7.7D-01, -3.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 13.972503 16 N s 194 -9.388199 8 C s 281 9.211858 11 C s 128 8.542257 5 C py 98 -8.459000 4 C px 430 -5.943718 16 N s 282 -5.218571 11 C px 310 -4.495818 12 N s 100 -4.135577 4 C pz 253 4.117389 10 C px Vector 314 Occ=0.000000D+00 E= 2.091507D+00 MO Center= 2.1D-01, 2.1D-01, 1.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.096633 11 C s 254 7.607412 10 C py 310 7.442462 12 N s 98 -6.683106 4 C px 39 -5.374420 2 N s 283 5.094270 11 C py 97 -4.743937 4 C s 196 -4.647350 8 C py 99 -4.230212 4 C py 223 -4.251018 9 C s Vector 315 Occ=0.000000D+00 E= 2.109652D+00 MO Center= 2.8D-02, 9.5D-01, 2.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.309733 11 C s 98 -5.800614 4 C px 169 -5.066183 7 C s 195 -4.929779 8 C px 254 4.667116 10 C py 224 -4.493729 9 C px 196 -3.856259 8 C py 126 -3.807114 5 C s 97 -3.582014 4 C s 253 3.505597 10 C px Vector 316 Occ=0.000000D+00 E= 2.118476D+00 MO Center= -4.3D-01, 1.1D+00, 5.6D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 7.504670 5 C py 401 5.494699 15 O s 546 -5.353414 23 H s 97 5.281332 4 C s 254 -4.964822 10 C py 225 -4.574665 9 C py 196 4.462635 8 C py 194 -4.171596 8 C s 281 -3.401620 11 C s 99 3.371159 4 C py Vector 317 Occ=0.000000D+00 E= 2.143909D+00 MO Center= 3.7D-01, 8.3D-01, 3.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.347945 12 N s 196 4.370809 8 C py 252 -3.952618 10 C s 225 -3.918945 9 C py 129 3.864183 5 C pz 314 -3.547403 12 N s 39 3.253476 2 N s 130 2.956856 5 C s 430 -2.851376 16 N s 97 -2.788851 4 C s Vector 318 Occ=0.000000D+00 E= 2.151602D+00 MO Center= -4.8D-01, 5.0D-01, -1.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.808425 5 C s 310 10.135562 12 N s 196 8.455418 8 C py 169 7.479590 7 C s 99 -6.544266 4 C py 281 -6.062353 11 C s 223 -5.362816 9 C s 127 5.167811 5 C px 253 -5.019391 10 C px 426 -4.907531 16 N s Vector 319 Occ=0.000000D+00 E= 2.181045D+00 MO Center= 9.8D-01, -1.3D+00, 3.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.361333 10 C s 169 -3.311162 7 C s 98 3.239644 4 C px 298 2.690721 11 C dyy 126 2.517139 5 C s 194 -2.330316 8 C s 112 2.239599 4 C dxy 295 -2.234786 11 C dxx 269 2.151346 10 C dyy 267 -2.106868 10 C dxy Vector 320 Occ=0.000000D+00 E= 2.215845D+00 MO Center= 7.4D-01, 1.0D+00, 4.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.199547 11 C s 98 -3.639189 4 C px 282 -3.148134 11 C px 97 -2.968861 4 C s 310 -2.977716 12 N s 253 2.608276 10 C px 223 2.573142 9 C s 39 -2.345892 2 N s 254 -2.170445 10 C py 252 -1.780895 10 C s Vector 321 Occ=0.000000D+00 E= 2.221051D+00 MO Center= -6.8D-01, -2.1D+00, -2.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.007976 9 C s 281 -4.177854 11 C s 195 -4.139502 8 C px 426 -3.640277 16 N s 194 -3.543217 8 C s 254 -3.031094 10 C py 196 2.875774 8 C py 112 -2.528504 4 C dxy 225 -2.338079 9 C py 39 2.280412 2 N s Vector 322 Occ=0.000000D+00 E= 2.272831D+00 MO Center= 3.3D-01, -5.0D-01, 1.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.031553 11 C s 97 -5.310556 4 C s 535 5.068434 22 H s 296 4.993828 11 C dxy 39 -4.318680 2 N s 283 3.461334 11 C py 252 -3.429341 10 C s 298 -3.336615 11 C dyy 254 3.180981 10 C py 112 3.033370 4 C dxy Vector 323 Occ=0.000000D+00 E= 2.316509D+00 MO Center= -5.0D-01, 1.2D+00, 1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 16.101899 16 N s 126 -7.273104 5 C s 196 -6.752904 8 C py 401 -5.271086 15 O s 225 4.802787 9 C py 535 4.221224 22 H s 422 -3.905350 16 N s 546 3.721941 23 H s 266 3.523227 10 C dxx 296 3.499206 11 C dxy Vector 324 Occ=0.000000D+00 E= 2.331404D+00 MO Center= 7.7D-02, 2.0D-01, 2.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.168729 2 N s 310 3.214919 12 N s 238 -3.158156 9 C dxy 43 -2.633324 2 N s 169 -2.237200 7 C s 266 2.223418 10 C dxx 225 2.049477 9 C py 209 -1.988232 8 C dxy 240 -1.881055 9 C dyy 130 1.858268 5 C s Vector 325 Occ=0.000000D+00 E= 2.349358D+00 MO Center= 2.4D-01, 1.7D-01, 2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 5.625746 16 N s 39 -4.365982 2 N s 535 -4.314226 22 H s 225 3.815416 9 C py 196 -3.660024 8 C py 298 3.194211 11 C dyy 401 -3.049465 15 O s 43 -2.983908 2 N s 296 -2.990462 11 C dxy 252 2.843828 10 C s Vector 326 Occ=0.000000D+00 E= 2.362456D+00 MO Center= 3.6D-01, 1.2D+00, 4.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.740506 2 N s 310 -2.024262 12 N s 169 1.835392 7 C s 238 -1.721855 9 C dxy 209 -1.483694 8 C dxy 328 -1.448976 12 N dyz 97 1.420412 4 C s 430 1.308146 16 N s 130 -1.178179 5 C s 194 1.052689 8 C s Vector 327 Occ=0.000000D+00 E= 2.378587D+00 MO Center= -5.2D-01, -1.6D+00, -1.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.086425 7 C s 535 3.108999 22 H s 426 2.694220 16 N s 133 2.643227 5 C pz 43 2.597152 2 N s 130 -2.531554 5 C s 296 2.502359 11 C dxy 298 -2.327204 11 C dyy 266 2.023874 10 C dxx 112 1.933919 4 C dxy Vector 328 Occ=0.000000D+00 E= 2.422694D+00 MO Center= 1.1D+00, -8.6D-02, 4.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.713458 12 N s 281 -3.705196 11 C s 327 -3.258653 12 N dyy 324 -3.197011 12 N dxx 306 -2.823573 12 N s 314 2.687267 12 N s 253 -2.655661 10 C px 426 -2.471087 16 N s 43 -2.364354 2 N s 266 2.199126 10 C dxx Vector 329 Occ=0.000000D+00 E= 2.438361D+00 MO Center= 4.9D-01, -3.2D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.853114 2 N s 223 4.075093 9 C s 126 -2.670384 5 C s 310 -2.642475 12 N s 194 -2.617357 8 C s 99 2.365432 4 C py 53 -2.145491 2 N dxx 195 -1.883233 8 C px 430 1.779819 16 N s 254 -1.759533 10 C py Vector 330 Occ=0.000000D+00 E= 2.477091D+00 MO Center= -3.9D-01, 1.4D+00, 2.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 4.062626 17 O s 126 3.506442 5 C s 209 -3.114803 8 C dxy 223 3.060499 9 C s 238 -2.923085 9 C dxy 440 -2.543867 16 N dxx 43 -2.520232 2 N s 211 2.521432 8 C dyy 310 -2.493828 12 N s 399 -2.432223 15 O py Vector 331 Occ=0.000000D+00 E= 2.512520D+00 MO Center= 7.8D-01, 1.3D+00, 6.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 14.140250 15 O s 426 -7.317775 16 N s 225 -7.200640 9 C py 310 -5.343827 12 N s 196 5.260039 8 C py 398 -4.944379 15 O px 252 -4.899189 10 C s 240 -4.068347 9 C dyy 545 -3.818308 23 H s 430 3.447559 16 N s Vector 332 Occ=0.000000D+00 E= 2.561604D+00 MO Center= -6.4D-01, 1.2D+00, 5.0D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.181447 5 C s 455 -4.914430 17 O s 296 4.125287 11 C dxy 99 -3.886868 4 C py 194 -3.850140 8 C s 283 3.196600 11 C py 112 3.174058 4 C dxy 39 -3.144207 2 N s 238 -3.133672 9 C dxy 484 -3.115418 18 O s Vector 333 Occ=0.000000D+00 E= 2.598432D+00 MO Center= 5.3D-01, 1.7D-01, 3.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.794717 15 O s 225 -3.640234 9 C py 219 -2.901667 9 C s 310 -2.913923 12 N s 252 -2.890779 10 C s 368 2.901693 14 O s 545 -2.792195 23 H s 267 -2.547914 10 C dxy 430 2.501153 16 N s 398 -2.463443 15 O px Vector 334 Occ=0.000000D+00 E= 2.617210D+00 MO Center= 4.3D-01, 1.3D+00, 4.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 6.560608 9 C py 194 5.270627 8 C s 397 -5.201761 15 O s 223 -4.970179 9 C s 401 -4.650553 15 O s 195 4.146334 8 C px 455 4.103278 17 O s 430 4.058604 16 N s 399 3.910731 15 O py 252 3.723848 10 C s Vector 335 Occ=0.000000D+00 E= 2.634689D+00 MO Center= 6.3D-01, 4.9D-01, 4.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.689012 16 N s 455 6.393598 17 O s 339 -4.949502 13 O s 310 4.698435 12 N s 426 -3.819682 16 N s 428 -3.598885 16 N py 10 -3.456170 1 O s 39 3.222441 2 N s 43 -3.196795 2 N s 195 3.201080 8 C px Vector 336 Occ=0.000000D+00 E= 2.643495D+00 MO Center= -9.0D-01, -9.6D-01, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.394091 2 N s 43 -5.941209 2 N s 68 -5.963399 3 O s 169 -5.405822 7 C s 10 -4.880681 1 O s 97 -3.601434 4 C s 69 -2.922651 3 O px 130 2.788577 5 C s 282 -2.449596 11 C px 126 2.359835 5 C s Vector 337 Occ=0.000000D+00 E= 2.657433D+00 MO Center= 7.4D-01, 5.0D-01, 5.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 5.534063 14 O s 455 4.004757 17 O s 310 -3.927682 12 N s 484 -3.845901 18 O s 314 3.541056 12 N s 428 -3.508810 16 N py 195 3.195906 8 C px 427 -3.124608 16 N px 10 -3.063437 1 O s 370 2.856173 14 O py Vector 338 Occ=0.000000D+00 E= 2.664968D+00 MO Center= 6.9D-01, 1.7D-01, 2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.554294 13 O s 312 -5.473998 12 N py 68 -4.887813 3 O s 484 4.043039 18 O s 368 -3.909479 14 O s 128 -3.651174 5 C py 426 -3.244100 16 N s 40 -3.102441 2 N px 39 3.036834 2 N s 132 -2.864246 5 C py Vector 339 Occ=0.000000D+00 E= 2.692085D+00 MO Center= -4.2D-01, 7.4D-01, 1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.631319 9 C s 484 7.523547 18 O s 195 -7.026887 8 C px 426 -5.659967 16 N s 368 5.325694 14 O s 427 5.329117 16 N px 169 5.146267 7 C s 254 -5.056090 10 C py 312 4.956681 12 N py 455 -4.483149 17 O s Vector 340 Occ=0.000000D+00 E= 2.697897D+00 MO Center= -5.8D-02, -2.1D+00, -6.2D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -8.043308 11 C s 10 7.929853 1 O s 68 -7.132607 3 O s 40 -6.921770 2 N px 98 6.387569 4 C px 312 5.103556 12 N py 339 -4.447779 13 O s 41 4.372389 2 N py 368 4.274644 14 O s 126 4.207765 5 C s Vector 341 Occ=0.000000D+00 E= 2.720792D+00 MO Center= -6.4D-01, 6.0D-01, -1.7D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.830561 8 C s 430 -7.287823 16 N s 126 -5.039330 5 C s 484 -4.535061 18 O s 97 4.164075 4 C s 296 3.977728 11 C dxy 459 3.879506 17 O s 546 -3.546138 23 H s 281 -3.447384 11 C s 314 3.361703 12 N s Vector 342 Occ=0.000000D+00 E= 2.790208D+00 MO Center= -8.4D-02, 1.1D+00, 6.6D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -5.119799 9 C s 238 -5.135710 9 C dxy 281 -5.019611 11 C s 97 4.818556 4 C s 314 4.219724 12 N s 209 -4.056428 8 C dxy 257 -3.811358 10 C px 195 3.125087 8 C px 252 3.126672 10 C s 372 -3.033373 14 O s Vector 343 Occ=0.000000D+00 E= 2.806575D+00 MO Center= -5.7D-01, -2.0D+00, -1.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.912525 2 N s 281 -5.318190 11 C s 39 4.217998 2 N s 430 -3.788454 16 N s 72 -3.508610 3 O s 14 -3.051175 1 O s 98 2.860763 4 C px 128 -2.727800 5 C py 283 -2.685107 11 C py 112 2.451938 4 C dxy Vector 344 Occ=0.000000D+00 E= 2.838165D+00 MO Center= 1.8D+00, 1.3D-01, 6.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.010680 12 N s 310 5.504498 12 N s 430 -4.203600 16 N s 223 -3.961084 9 C s 97 3.892850 4 C s 426 -3.895882 16 N s 253 -3.533167 10 C px 282 3.428663 11 C px 372 -3.383723 14 O s 43 -3.064704 2 N s Vector 345 Occ=0.000000D+00 E= 2.859027D+00 MO Center= 6.9D-01, 6.0D-02, 2.8D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.896200 9 C s 97 -4.845586 4 C s 267 -4.227714 10 C dxy 169 -4.067770 7 C s 310 -3.547626 12 N s 314 -3.560379 12 N s 194 -3.419733 8 C s 219 -3.338726 9 C s 39 3.197683 2 N s 430 -3.161467 16 N s Vector 346 Occ=0.000000D+00 E= 2.903094D+00 MO Center= -3.4D-01, -1.2D-01, -2.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.152645 7 C s 43 5.744129 2 N s 130 -4.971214 5 C s 397 4.945322 15 O s 102 4.135155 4 C px 133 4.141213 5 C pz 39 4.054424 2 N s 281 -3.966680 11 C s 72 -3.821745 3 O s 225 -3.761140 9 C py Vector 347 Occ=0.000000D+00 E= 2.932612D+00 MO Center= -7.5D-01, 9.0D-01, -4.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.249979 5 C s 169 5.365285 7 C s 426 5.050758 16 N s 397 -4.464061 15 O s 430 3.746748 16 N s 133 3.359891 5 C pz 130 -3.075005 5 C s 223 -2.628025 9 C s 488 -2.601714 18 O s 545 2.600404 23 H s Vector 348 Occ=0.000000D+00 E= 2.951550D+00 MO Center= 1.3D-02, 1.5D-02, -2.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.323365 5 C s 224 4.444618 9 C px 169 -4.358882 7 C s 430 -4.037434 16 N s 281 -3.622953 11 C s 397 3.543185 15 O s 195 3.501132 8 C px 199 -3.220318 8 C px 97 -2.819511 4 C s 196 2.815372 8 C py Vector 349 Occ=0.000000D+00 E= 2.980286D+00 MO Center= -3.0D-01, -2.2D-01, -7.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.896995 5 C s 281 -6.965547 11 C s 194 -5.772157 8 C s 98 5.589896 4 C px 196 4.941934 8 C py 169 -3.752016 7 C s 282 3.640161 11 C px 430 -3.345732 16 N s 130 2.981163 5 C s 197 2.885087 8 C pz Vector 350 Occ=0.000000D+00 E= 3.016115D+00 MO Center= 1.7D-01, 1.5D-01, -2.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.795958 5 C s 223 -4.239818 9 C s 98 3.697766 4 C px 43 -3.220371 2 N s 195 3.119489 8 C px 397 3.026409 15 O s 281 -2.450005 11 C s 282 2.437413 11 C px 130 2.352569 5 C s 97 -2.317722 4 C s Vector 351 Occ=0.000000D+00 E= 3.027787D+00 MO Center= 2.3D-02, -2.4D-01, -4.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.290849 4 C s 281 -6.245808 11 C s 126 -5.647516 5 C s 252 4.470700 10 C s 430 3.292915 16 N s 253 -3.258382 10 C px 132 -3.126470 5 C py 310 2.870853 12 N s 223 -2.545914 9 C s 283 -2.501799 11 C py Vector 352 Occ=0.000000D+00 E= 3.041694D+00 MO Center= -2.8D-01, 1.1D+00, -5.9D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.807321 9 C s 546 -4.442681 23 H s 430 3.838451 16 N s 545 2.536378 23 H s 128 2.208293 5 C py 254 -2.170214 10 C py 99 2.135965 4 C py 310 -1.934310 12 N s 455 -1.874050 17 O s 488 -1.822234 18 O s Vector 353 Occ=0.000000D+00 E= 3.050800D+00 MO Center= 4.6D-02, 6.7D-01, 8.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.940909 11 C s 546 3.934268 23 H s 132 -3.267883 5 C py 283 3.181774 11 C py 254 3.076818 10 C py 39 -2.638333 2 N s 223 -2.417838 9 C s 98 -2.319419 4 C px 224 -2.326744 9 C px 432 -2.325500 16 N py Vector 354 Occ=0.000000D+00 E= 3.074021D+00 MO Center= -4.4D-01, 8.5D-03, -1.2D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.913196 7 C s 126 -7.173039 5 C s 194 5.350921 8 C s 281 5.115229 11 C s 130 -4.332204 5 C s 98 -3.768603 4 C px 43 3.465827 2 N s 515 3.411893 20 H s 430 3.180917 16 N s 122 3.114272 5 C s Vector 355 Occ=0.000000D+00 E= 3.141701D+00 MO Center= -1.3D-01, 1.8D-01, -1.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.050173 9 C s 281 4.318101 11 C s 252 -3.460951 10 C s 14 -3.245401 1 O s 97 -2.897649 4 C s 147 2.826609 6 H s 253 2.699344 10 C px 286 2.517645 11 C px 44 2.339815 2 N px 126 -2.189990 5 C s Vector 356 Occ=0.000000D+00 E= 3.161743D+00 MO Center= -2.3D-01, -3.0D-01, -3.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.019945 4 C s 281 -3.665401 11 C s 194 3.193783 8 C s 372 3.060332 14 O s 316 2.724194 12 N py 535 -2.471862 22 H s 147 -2.323735 6 H s 310 2.293848 12 N s 253 -2.041878 10 C px 277 2.049689 11 C s Vector 357 Occ=0.000000D+00 E= 3.185669D+00 MO Center= 6.6D-02, -1.1D-01, -1.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.004075 11 C s 316 -2.163823 12 N py 254 2.082747 10 C py 126 -1.937156 5 C s 343 1.761948 13 O s 252 -1.751498 10 C s 283 1.720057 11 C py 372 -1.620754 14 O s 224 -1.551384 9 C px 515 -1.556445 20 H s Vector 358 Occ=0.000000D+00 E= 3.210052D+00 MO Center= -4.5D-01, -1.3D-01, -4.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.035579 5 C s 97 -8.413034 4 C s 194 -7.340337 8 C s 252 -6.771359 10 C s 281 6.464088 11 C s 223 4.070656 9 C s 283 4.018843 11 C py 165 3.591563 7 C s 99 -3.514279 4 C py 14 -3.493452 1 O s Vector 359 Occ=0.000000D+00 E= 3.293465D+00 MO Center= -9.4D-01, -4.4D-03, -1.0D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.447943 11 C s 430 -4.223837 16 N s 147 -3.159956 6 H s 252 -3.138356 10 C s 455 -2.892892 17 O s 223 2.723716 9 C s 165 -2.614925 7 C s 169 -2.538591 7 C s 127 -2.516724 5 C px 199 -2.477484 8 C px Vector 360 Occ=0.000000D+00 E= 3.304790D+00 MO Center= -7.0D-01, 3.8D-01, -9.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.112905 16 N s 126 6.141214 5 C s 455 3.652481 17 O s 459 -3.505273 17 O s 488 -3.184141 18 O s 200 -3.096922 8 C py 165 -2.676293 7 C s 426 -2.390005 16 N s 196 2.357875 8 C py 223 2.264814 9 C s Vector 361 Occ=0.000000D+00 E= 3.306615D+00 MO Center= -3.0D-01, -6.3D-01, -5.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.210804 2 N s 126 5.751900 5 C s 72 -4.079022 3 O s 165 -4.065276 7 C s 10 3.122221 1 O s 397 2.684664 15 O s 14 -2.447716 1 O s 314 2.421395 12 N s 287 -2.340971 11 C py 515 2.293943 20 H s Vector 362 Occ=0.000000D+00 E= 3.339936D+00 MO Center= -5.1D-01, 7.5D-01, -5.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.064887 16 N s 455 6.004472 17 O s 343 5.960823 13 O s 459 -5.919805 17 O s 126 4.912124 5 C s 314 -3.788862 12 N s 316 -3.435659 12 N py 339 -3.414300 13 O s 14 -2.816810 1 O s 372 -2.317720 14 O s Vector 363 Occ=0.000000D+00 E= 3.343072D+00 MO Center= 4.3D-01, -8.4D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.999212 2 N s 314 -8.555842 12 N s 14 -6.626930 1 O s 10 6.102578 1 O s 343 5.476695 13 O s 339 -4.534879 13 O s 368 -3.739183 14 O s 372 3.562729 14 O s 72 -3.035473 3 O s 257 2.910923 10 C px Vector 364 Occ=0.000000D+00 E= 3.373260D+00 MO Center= -2.8D-01, 1.9D-01, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.598711 3 O s 459 7.218877 17 O s 455 -6.536041 17 O s 68 -6.142907 3 O s 343 6.164611 13 O s 314 -5.740691 12 N s 430 -5.552446 16 N s 339 -4.872421 13 O s 43 -4.040065 2 N s 44 3.487998 2 N px Vector 365 Occ=0.000000D+00 E= 3.389951D+00 MO Center= -2.5D-01, -9.8D-01, -1.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.972899 1 O s 72 -8.669217 3 O s 44 -6.215748 2 N px 488 -6.212141 18 O s 10 -5.950393 1 O s 459 5.914151 17 O s 68 5.563188 3 O s 126 4.956054 5 C s 169 -4.851316 7 C s 45 4.055834 2 N py Vector 366 Occ=0.000000D+00 E= 3.394702D+00 MO Center= -1.1D+00, 2.8D-01, -3.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.129561 18 O s 72 -8.974441 3 O s 484 -8.233895 18 O s 68 6.979248 3 O s 430 -6.440213 16 N s 43 5.230306 2 N s 44 -5.238092 2 N px 397 -4.906204 15 O s 431 4.921593 16 N px 14 4.654618 1 O s Vector 367 Occ=0.000000D+00 E= 3.401068D+00 MO Center= 1.3D+00, 3.0D-01, 5.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 12.163907 13 O s 372 -9.687157 14 O s 316 -9.271278 12 N py 339 -8.947814 13 O s 488 8.385694 18 O s 368 6.373804 14 O s 14 6.289844 1 O s 484 -6.070936 18 O s 459 -5.964018 17 O s 10 -4.958569 1 O s Vector 368 Occ=0.000000D+00 E= 3.410187D+00 MO Center= 7.0D-01, -4.7D-01, 2.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.299413 5 C s 372 9.233261 14 O s 368 -8.062003 14 O s 314 -7.235766 12 N s 484 -6.220695 18 O s 488 5.718834 18 O s 72 5.690246 3 O s 281 5.224498 11 C s 316 4.525273 12 N py 196 4.238644 8 C py Vector 369 Occ=0.000000D+00 E= 3.418187D+00 MO Center= -1.8D-01, -3.3D-01, -1.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.824877 17 O s 455 -5.805197 17 O s 430 -5.709078 16 N s 343 5.154402 13 O s 72 -4.864036 3 O s 316 -4.863247 12 N py 372 -4.855268 14 O s 488 -4.118450 18 O s 68 4.077373 3 O s 169 -4.041349 7 C s Vector 370 Occ=0.000000D+00 E= 3.440825D+00 MO Center= 2.7D-01, 4.6D-01, 5.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.334189 9 C s 343 4.078441 13 O s 314 -3.762895 12 N s 397 3.578080 15 O s 459 3.525545 17 O s 225 -3.287595 9 C py 339 -3.249016 13 O s 196 2.843077 8 C py 126 -2.799953 5 C s 132 -2.810099 5 C py Vector 371 Occ=0.000000D+00 E= 3.444961D+00 MO Center= 2.4D-01, -8.2D-01, 8.3D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.346652 1 O s 281 6.099390 11 C s 43 -5.830255 2 N s 10 -5.777690 1 O s 372 5.795236 14 O s 314 -4.932423 12 N s 103 -3.896408 4 C py 97 -3.605951 4 C s 368 -3.609461 14 O s 316 3.350812 12 N py Vector 372 Occ=0.000000D+00 E= 3.470708D+00 MO Center= 2.7D-01, 3.0D-01, 9.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 10.046388 15 O s 194 -8.056965 8 C s 281 5.515678 11 C s 225 -5.393746 9 C py 252 -5.382608 10 C s 430 4.768215 16 N s 223 4.716901 9 C s 43 -4.133543 2 N s 196 4.002725 8 C py 459 -3.941369 17 O s Vector 373 Occ=0.000000D+00 E= 3.483099D+00 MO Center= 6.5D-01, -5.9D-02, 1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.776818 5 C s 314 5.406835 12 N s 252 -5.052574 10 C s 459 -4.594068 17 O s 343 -4.457686 13 O s 196 4.387119 8 C py 194 -3.926485 8 C s 397 3.792310 15 O s 455 3.660317 17 O s 484 -3.441873 18 O s Vector 374 Occ=0.000000D+00 E= 3.504505D+00 MO Center= -2.8D-01, -4.3D-01, -4.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.984605 4 C s 281 -6.512718 11 C s 252 5.830537 10 C s 283 -4.747239 11 C py 430 -4.670928 16 N s 99 4.473091 4 C py 254 -3.480955 10 C py 43 -3.406594 2 N s 397 -3.029050 15 O s 253 -2.900498 10 C px Vector 375 Occ=0.000000D+00 E= 3.510410D+00 MO Center= -1.4D-01, 7.3D-02, -1.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.492848 16 N s 372 3.927074 14 O s 43 -3.839301 2 N s 488 -3.584193 18 O s 397 -3.517831 15 O s 14 3.354994 1 O s 223 -3.318452 9 C s 195 3.233056 8 C px 200 -3.143117 8 C py 224 2.957658 9 C px Vector 376 Occ=0.000000D+00 E= 3.539091D+00 MO Center= -1.7D-01, -1.1D-02, -3.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.299719 5 C s 165 -8.249381 7 C s 169 -7.987294 7 C s 281 -6.431003 11 C s 223 -4.170389 9 C s 130 3.968774 5 C s 133 -2.959969 5 C pz 168 -2.749768 7 C pz 430 -2.476388 16 N s 98 2.422746 4 C px Vector 377 Occ=0.000000D+00 E= 3.563496D+00 MO Center= -4.2D-01, 1.9D-02, -3.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.312790 2 N s 169 5.789715 7 C s 281 -5.621974 11 C s 126 -5.479567 5 C s 165 4.796808 7 C s 223 3.788107 9 C s 130 -3.023072 5 C s 283 -2.882636 11 C py 314 2.761151 12 N s 102 2.650221 4 C px Vector 378 Occ=0.000000D+00 E= 3.585018D+00 MO Center= -1.7D-01, 8.8D-02, -4.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -6.450961 7 C s 126 6.122011 5 C s 165 -5.536875 7 C s 194 -4.950651 8 C s 223 4.659472 9 C s 397 3.787263 15 O s 97 -3.266966 4 C s 225 -3.231458 9 C py 253 2.854639 10 C px 314 -2.767955 12 N s Vector 379 Occ=0.000000D+00 E= 3.607206D+00 MO Center= -3.2D-02, -3.2D-01, -1.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.085106 5 C s 252 -11.199654 10 C s 97 -7.895716 4 C s 169 -6.751755 7 C s 281 5.538293 11 C s 253 4.907252 10 C px 225 -4.847725 9 C py 283 4.757267 11 C py 430 -4.369057 16 N s 165 -3.976410 7 C s Vector 380 Occ=0.000000D+00 E= 3.630123D+00 MO Center= 1.0D-01, -2.0D-01, -2.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.862809 5 C s 252 -5.718627 10 C s 169 -4.911275 7 C s 430 -3.883107 16 N s 196 3.592540 8 C py 43 -3.395366 2 N s 314 3.147018 12 N s 127 2.724817 5 C px 130 2.561175 5 C s 99 -2.437456 4 C py Vector 381 Occ=0.000000D+00 E= 3.642555D+00 MO Center= 2.0D-01, -4.0D-02, -1.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -3.554924 8 C s 128 3.319941 5 C py 430 2.532263 16 N s 97 2.504339 4 C s 126 -2.334371 5 C s 99 2.075582 4 C py 98 -1.925587 4 C px 252 1.716876 10 C s 459 -1.482229 17 O s 127 -1.434114 5 C px Vector 382 Occ=0.000000D+00 E= 3.663314D+00 MO Center= 4.4D-02, 3.1D-01, -1.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.737005 9 C s 97 -4.250418 4 C s 314 -4.210649 12 N s 127 3.844436 5 C px 195 -3.131845 8 C px 257 2.590007 10 C px 147 2.487846 6 H s 169 2.494620 7 C s 430 -2.494200 16 N s 39 -2.457157 2 N s Vector 383 Occ=0.000000D+00 E= 3.670918D+00 MO Center= -1.4D-01, 3.2D-01, -1.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.178294 12 N s 281 2.997738 11 C s 426 -2.757968 16 N s 97 -2.652611 4 C s 430 2.605415 16 N s 98 -2.511265 4 C px 397 -2.377170 15 O s 194 -2.308529 8 C s 126 2.137625 5 C s 127 2.072307 5 C px Vector 384 Occ=0.000000D+00 E= 3.677718D+00 MO Center= 1.4D-01, 1.7D-02, -1.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.295905 7 C s 97 -4.524466 4 C s 169 3.977727 7 C s 129 2.765780 5 C pz 43 2.702328 2 N s 195 2.280321 8 C px 14 -2.200262 1 O s 168 2.145290 7 C pz 99 -2.015777 4 C py 10 1.969998 1 O s Vector 385 Occ=0.000000D+00 E= 3.697849D+00 MO Center= -3.5D-02, -3.0D-01, -2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -6.261396 10 C s 126 5.709208 5 C s 165 5.073373 7 C s 281 4.479484 11 C s 169 3.517409 7 C s 129 3.450610 5 C pz 194 -3.259899 8 C s 14 3.006603 1 O s 253 2.628113 10 C px 127 2.429409 5 C px Vector 386 Occ=0.000000D+00 E= 3.700746D+00 MO Center= -5.4D-01, -1.8D-01, -9.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 4.232130 7 C s 169 4.046594 7 C s 252 3.873829 10 C s 314 -3.827643 12 N s 39 3.183172 2 N s 126 -2.960531 5 C s 99 2.876180 4 C py 283 -2.660514 11 C py 43 2.601628 2 N s 254 -2.487820 10 C py Vector 387 Occ=0.000000D+00 E= 3.716021D+00 MO Center= 1.8D-01, 1.4D-01, -2.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.723491 10 C s 126 3.683843 5 C s 194 -3.000545 8 C s 225 -2.264081 9 C py 253 2.218861 10 C px 515 1.923413 20 H s 397 1.901052 15 O s 98 1.738179 4 C px 162 -1.660071 7 C px 147 -1.584547 6 H s Vector 388 Occ=0.000000D+00 E= 3.724185D+00 MO Center= -4.9D-01, -1.6D-01, -8.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.387495 4 C s 165 -3.610010 7 C s 426 -2.855875 16 N s 194 2.654319 8 C s 223 -2.659314 9 C s 430 -2.561896 16 N s 282 2.406964 11 C px 169 -2.334384 7 C s 254 2.171009 10 C py 515 -2.166743 20 H s Vector 389 Occ=0.000000D+00 E= 3.734683D+00 MO Center= 5.9D-03, -1.8D-01, -2.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -3.113628 9 C s 194 -3.023818 8 C s 127 2.951546 5 C px 430 2.870930 16 N s 169 2.539758 7 C s 254 2.449494 10 C py 147 2.342012 6 H s 282 2.092470 11 C px 126 2.059268 5 C s 252 2.010845 10 C s Vector 390 Occ=0.000000D+00 E= 3.778927D+00 MO Center= -4.2D-01, -9.1D-03, -5.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.356614 10 C s 254 -3.162008 10 C py 283 -2.953531 11 C py 314 -2.235388 12 N s 281 -2.190270 11 C s 282 -2.158052 11 C px 99 2.028826 4 C py 257 1.913822 10 C px 196 1.896902 8 C py 39 1.785782 2 N s Vector 391 Occ=0.000000D+00 E= 3.784775D+00 MO Center= -9.2D-01, -1.7D-02, -1.4D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 3.620658 5 C px 430 2.826386 16 N s 166 -2.720141 7 C px 43 2.574190 2 N s 488 -2.402587 18 O s 515 1.854212 20 H s 484 1.805773 18 O s 147 1.741603 6 H s 72 -1.705852 3 O s 148 1.673208 6 H s Vector 392 Occ=0.000000D+00 E= 3.795948D+00 MO Center= -6.4D-01, -3.0D-01, -1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 4.145447 5 C py 126 2.776151 5 C s 195 2.023774 8 C px 167 -1.996391 7 C py 180 1.935219 7 C dxy 196 1.848508 8 C py 223 -1.679393 9 C s 484 -1.661345 18 O s 43 -1.483912 2 N s 197 1.412365 8 C pz Vector 393 Occ=0.000000D+00 E= 3.816442D+00 MO Center= -3.5D-01, 2.4D-01, -3.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 5.349592 8 C px 98 -4.185213 4 C px 281 3.825588 11 C s 224 3.418085 9 C px 194 3.312215 8 C s 223 -3.222931 9 C s 282 -3.125570 11 C px 97 -2.915208 4 C s 430 -2.882822 16 N s 197 2.732800 8 C pz Vector 394 Occ=0.000000D+00 E= 3.827038D+00 MO Center= -2.1D-01, -4.6D-01, -2.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.952420 9 C s 252 -5.798166 10 C s 194 -4.970389 8 C s 97 3.800167 4 C s 225 -3.475320 9 C py 196 3.299826 8 C py 397 3.090310 15 O s 128 2.979444 5 C py 253 2.832384 10 C px 141 2.342835 5 C dxy Vector 395 Occ=0.000000D+00 E= 3.830962D+00 MO Center= -5.0D-01, 2.2D-02, -6.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 6.031265 5 C py 97 4.062994 4 C s 223 -3.909804 9 C s 98 -3.841084 4 C px 126 -3.845189 5 C s 252 3.292483 10 C s 99 3.168938 4 C py 283 -3.051606 11 C py 430 3.014301 16 N s 196 2.728933 8 C py Vector 396 Occ=0.000000D+00 E= 3.861412D+00 MO Center= -3.8D-01, -3.6D-01, -3.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.567641 4 C s 126 -5.279397 5 C s 99 3.014989 4 C py 535 -2.924800 22 H s 129 -2.335002 5 C pz 128 2.260795 5 C py 525 2.154060 21 H s 147 2.011429 6 H s 225 1.952655 9 C py 277 1.910538 11 C s Vector 397 Occ=0.000000D+00 E= 3.883359D+00 MO Center= -3.4D-01, 3.1D-03, -6.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.706527 9 C s 194 -6.206306 8 C s 126 4.864114 5 C s 252 -4.412476 10 C s 281 -3.755005 11 C s 254 -3.092877 10 C py 225 -3.002039 9 C py 253 2.312271 10 C px 296 -2.308627 11 C dxy 505 -2.298440 19 H s Vector 398 Occ=0.000000D+00 E= 3.896928D+00 MO Center= -4.6D-01, -3.7D-01, -3.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.726727 5 C s 252 -5.867642 10 C s 194 -4.432820 8 C s 281 3.621067 11 C s 97 -2.935555 4 C s 196 2.745767 8 C py 223 2.757646 9 C s 225 -2.743037 9 C py 122 -2.292247 5 C s 430 -1.968269 16 N s Vector 399 Occ=0.000000D+00 E= 3.916097D+00 MO Center= -6.1D-01, 2.0D-01, -2.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.947100 7 C s 194 7.751947 8 C s 126 -6.353906 5 C s 223 -5.555883 9 C s 97 4.191026 4 C s 133 4.119249 5 C pz 130 -3.621152 5 C s 129 -2.786356 5 C pz 147 2.318244 6 H s 98 -2.268216 4 C px Vector 400 Occ=0.000000D+00 E= 3.923452D+00 MO Center= 1.1D-01, 3.6D-01, 3.8D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.151205 5 C s 97 -6.445868 4 C s 169 -5.914104 7 C s 194 -5.477884 8 C s 397 -4.131499 15 O s 130 3.175761 5 C s 225 3.072277 9 C py 133 -2.737845 5 C pz 99 -2.682471 4 C py 200 -2.496260 8 C py Vector 401 Occ=0.000000D+00 E= 3.941518D+00 MO Center= -5.4D-01, 2.6D-01, -8.4D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.179467 7 C s 195 -2.717481 8 C px 97 2.457118 4 C s 223 2.055735 9 C s 430 2.049593 16 N s 426 -2.038069 16 N s 201 1.891689 8 C pz 103 -1.844667 4 C py 224 -1.724773 9 C px 488 -1.685370 18 O s Vector 402 Occ=0.000000D+00 E= 3.969730D+00 MO Center= 2.0D-01, 1.4D+00, 3.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 -1.635112 10 C dxy 257 -1.571574 10 C px 225 1.554924 9 C py 97 1.522068 4 C s 112 -1.469340 4 C dxy 287 1.418721 11 C py 296 -1.272820 11 C dxy 122 -1.248001 5 C s 314 1.231711 12 N s 426 1.160910 16 N s Vector 403 Occ=0.000000D+00 E= 3.981437D+00 MO Center= 3.2D-01, 3.0D-01, 1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.825765 5 C s 252 -8.498777 10 C s 97 -8.173419 4 C s 194 -7.982999 8 C s 223 7.123827 9 C s 225 -6.940205 9 C py 281 6.417220 11 C s 169 -5.808712 7 C s 397 4.901448 15 O s 253 4.507311 10 C px Vector 404 Occ=0.000000D+00 E= 3.991507D+00 MO Center= 4.8D-02, -9.4D-03, -1.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.689042 9 C s 194 -6.820085 8 C s 126 5.942649 5 C s 97 -5.693788 4 C s 252 -5.515076 10 C s 281 3.279061 11 C s 169 -3.171909 7 C s 195 -2.631276 8 C px 283 2.609092 11 C py 133 -2.462101 5 C pz Vector 405 Occ=0.000000D+00 E= 4.001152D+00 MO Center= -4.4D-01, 4.4D-02, -5.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.469817 4 C s 126 -4.357145 5 C s 122 2.316384 5 C s 169 2.304713 7 C s 145 2.145273 5 C dzz 269 -2.126069 10 C dyy 238 -2.016991 9 C dxy 194 1.821237 8 C s 282 1.734253 11 C px 546 -1.591827 23 H s Vector 406 Occ=0.000000D+00 E= 4.015023D+00 MO Center= -1.1D+00, -1.7D-02, -2.3D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.474267 11 C s 132 3.350139 5 C py 195 2.545697 8 C px 39 -2.242028 2 N s 426 2.250001 16 N s 430 -2.157690 16 N s 98 -2.139903 4 C px 128 2.050915 5 C py 223 -1.964328 9 C s 43 1.676722 2 N s Vector 407 Occ=0.000000D+00 E= 4.030270D+00 MO Center= -3.1D-01, 2.8D-01, -4.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.670688 8 C s 126 -5.627422 5 C s 223 -5.613587 9 C s 252 4.630320 10 C s 128 -3.318241 5 C py 296 2.517621 11 C dxy 112 2.383644 4 C dxy 254 2.395400 10 C py 144 -2.368619 5 C dyz 269 -2.028208 10 C dyy Vector 408 Occ=0.000000D+00 E= 4.078785D+00 MO Center= -5.2D-01, -1.6D-01, -7.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.213675 7 C s 194 -3.062165 8 C s 169 -2.755248 7 C s 147 -2.689363 6 H s 269 -2.368036 10 C dyy 397 2.245348 15 O s 238 -2.178502 9 C dxy 142 -2.044787 5 C dxz 296 1.982817 11 C dxy 122 1.872093 5 C s Vector 409 Occ=0.000000D+00 E= 4.084225D+00 MO Center= -2.4D-01, -7.2D-02, -2.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.115170 11 C s 238 3.496945 9 C dxy 252 -3.026149 10 C s 112 2.854539 4 C dxy 296 2.747811 11 C dxy 97 -2.578737 4 C s 196 2.515773 8 C py 427 -2.372667 16 N px 209 2.273009 8 C dxy 10 -2.244347 1 O s Vector 410 Occ=0.000000D+00 E= 4.114174D+00 MO Center= 6.0D-01, -1.2D+00, 5.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.371080 7 C s 169 2.511106 7 C s 281 2.260275 11 C s 194 -2.120200 8 C s 254 2.013792 10 C py 130 -1.798164 5 C s 97 -1.627248 4 C s 267 1.496716 10 C dxy 99 -1.485292 4 C py 133 1.476637 5 C pz Vector 411 Occ=0.000000D+00 E= 4.142108D+00 MO Center= 3.6D-01, -2.9D-01, 6.4D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.178799 10 C s 238 -2.775581 9 C dxy 281 -2.431560 11 C s 169 -2.163180 7 C s 254 -2.072080 10 C py 241 -1.914515 9 C dyz 397 1.755577 15 O s 93 1.574230 4 C s 111 1.566497 4 C dxx 194 1.538110 8 C s Vector 412 Occ=0.000000D+00 E= 4.159000D+00 MO Center= -9.1D-01, -5.5D-02, -1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.340177 11 C s 97 -4.271436 4 C s 223 -4.027471 9 C s 194 2.397442 8 C s 128 2.323279 5 C py 98 -2.272943 4 C px 277 -2.014678 11 C s 535 2.004981 22 H s 144 1.895816 5 C dyz 169 -1.871205 7 C s Vector 413 Occ=0.000000D+00 E= 4.171128D+00 MO Center= -5.1D-01, -3.1D-01, -8.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.235540 11 C s 254 3.170677 10 C py 296 2.554729 11 C dxy 535 2.564421 22 H s 194 -2.141881 8 C s 169 -2.110745 7 C s 223 -1.994363 9 C s 224 -1.983276 9 C px 298 -1.654440 11 C dyy 93 -1.639399 4 C s Vector 414 Occ=0.000000D+00 E= 4.212712D+00 MO Center= -3.3D-01, 6.8D-03, -5.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.464144 5 C s 223 -6.681378 9 C s 195 4.739014 8 C px 194 4.390545 8 C s 224 4.343825 9 C px 277 -3.582076 11 C s 269 3.533064 10 C dyy 93 3.336545 4 C s 98 3.199692 4 C px 295 -3.146921 11 C dxx Vector 415 Occ=0.000000D+00 E= 4.244278D+00 MO Center= -3.5D-01, -2.5D-01, -7.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.213863 9 C s 281 4.123583 11 C s 535 4.076278 22 H s 252 -3.498876 10 C s 277 -3.440612 11 C s 298 -3.431932 11 C dyy 194 -3.149734 8 C s 296 2.444687 11 C dxy 219 -2.380717 9 C s 248 2.055754 10 C s Vector 416 Occ=0.000000D+00 E= 4.246116D+00 MO Center= -2.6D-01, 6.1D-02, -8.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.378676 11 C s 252 -6.900763 10 C s 223 6.801616 9 C s 126 -5.012156 5 C s 97 -3.625955 4 C s 277 -3.378792 11 C s 269 2.832300 10 C dyy 98 -2.706162 4 C px 282 -2.639098 11 C px 295 -2.333456 11 C dxx Vector 417 Occ=0.000000D+00 E= 4.276853D+00 MO Center= -2.7D-01, -1.2D-01, -1.1D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.585586 11 C s 426 -1.861436 16 N s 252 -1.649925 10 C s 266 1.564892 10 C dxx 223 -1.471374 9 C s 208 -1.401156 8 C dxx 128 1.336319 5 C py 167 -1.334199 7 C py 194 1.309997 8 C s 126 1.278035 5 C s Vector 418 Occ=0.000000D+00 E= 4.288489D+00 MO Center= -1.2D+00, -1.2D-01, -1.9D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.604461 5 C s 252 -3.217480 10 C s 97 -3.095385 4 C s 430 2.739163 16 N s 165 2.600376 7 C s 169 2.212869 7 C s 296 -2.045677 11 C dxy 196 1.962906 8 C py 130 -1.811173 5 C s 166 1.767866 7 C px Vector 419 Occ=0.000000D+00 E= 4.296458D+00 MO Center= -5.2D-01, 2.2D-02, -1.0D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 3.846652 22 H s 252 3.004670 10 C s 298 -3.009467 11 C dyy 209 2.812244 8 C dxy 169 2.738340 7 C s 296 2.649993 11 C dxy 127 -2.519276 5 C px 128 -2.400848 5 C py 97 2.262176 4 C s 190 2.185694 8 C s Vector 420 Occ=0.000000D+00 E= 4.308099D+00 MO Center= -3.7D-01, -2.9D-02, -1.0D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.783268 10 C s 194 -3.090238 8 C s 535 1.917750 22 H s 209 -1.828469 8 C dxy 296 1.609147 11 C dxy 248 -1.519046 10 C s 112 1.472951 4 C dxy 169 1.367019 7 C s 97 1.360167 4 C s 397 1.338603 15 O s Vector 421 Occ=0.000000D+00 E= 4.343931D+00 MO Center= -2.0D-01, -2.3D-01, -2.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -5.693164 11 C s 97 5.333940 4 C s 223 3.986377 9 C s 252 -2.587478 10 C s 194 -2.364499 8 C s 426 2.073418 16 N s 248 1.956608 10 C s 98 1.861820 4 C px 296 -1.860400 11 C dxy 401 -1.869108 15 O s Vector 422 Occ=0.000000D+00 E= 4.359709D+00 MO Center= -6.6D-01, 8.3D-03, -4.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 11.034404 10 C s 223 -8.050821 9 C s 194 7.881788 8 C s 126 -7.746465 5 C s 281 -7.705853 11 C s 97 6.714817 4 C s 99 3.640838 4 C py 225 3.572610 9 C py 196 -3.551871 8 C py 127 -3.350539 5 C px Vector 423 Occ=0.000000D+00 E= 4.382334D+00 MO Center= 3.9D-01, 1.2D+00, 2.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 4.405396 23 H s 401 -3.332529 15 O s 224 2.901679 9 C px 254 -2.776711 10 C py 459 -2.212802 17 O s 397 -1.865460 15 O s 238 1.844720 9 C dxy 252 -1.739618 10 C s 282 -1.670263 11 C px 343 -1.521418 13 O s Vector 424 Occ=0.000000D+00 E= 4.397999D+00 MO Center= -2.8D-01, 2.3D-01, 5.6D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -2.936093 10 C s 194 2.735919 8 C s 128 -2.301545 5 C py 266 -1.515655 10 C dxx 169 -1.497089 7 C s 316 -1.444326 12 N py 240 1.435155 9 C dyy 238 1.331458 9 C dxy 14 1.283562 1 O s 459 -1.257507 17 O s Vector 425 Occ=0.000000D+00 E= 4.432824D+00 MO Center= -7.6D-01, 1.3D-01, -1.3D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.378133 5 C s 97 7.643145 4 C s 281 -3.731508 11 C s 99 3.505001 4 C py 165 -3.484611 7 C s 127 -3.252294 5 C px 169 -2.901006 7 C s 194 2.871059 8 C s 546 2.789318 23 H s 252 2.510997 10 C s Vector 426 Occ=0.000000D+00 E= 4.450419D+00 MO Center= -1.4D-01, 7.6D-01, -1.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -4.250207 11 C s 252 4.061833 10 C s 97 3.892090 4 C s 223 -3.691595 9 C s 269 2.869844 10 C dyy 129 -2.614720 5 C pz 237 -2.311459 9 C dxx 194 2.193684 8 C s 296 -1.695495 11 C dxy 225 1.609279 9 C py Vector 427 Occ=0.000000D+00 E= 4.458677D+00 MO Center= -9.6D-01, 6.6D-01, -2.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.658570 8 C s 223 -6.034164 9 C s 128 -5.292149 5 C py 97 -3.821415 4 C s 196 -3.651055 8 C py 225 3.374883 9 C py 252 2.592054 10 C s 397 -2.419110 15 O s 99 -2.359232 4 C py 224 2.122027 9 C px Vector 428 Occ=0.000000D+00 E= 4.525755D+00 MO Center= -1.3D+00, 3.4D-01, -3.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.322281 5 C s 97 -7.078038 4 C s 194 -6.244268 8 C s 252 -5.398940 10 C s 196 5.028142 8 C py 223 4.511288 9 C s 129 4.459333 5 C pz 127 3.639999 5 C px 122 -3.603133 5 C s 99 -3.516110 4 C py Vector 429 Occ=0.000000D+00 E= 4.563399D+00 MO Center= -5.5D-01, -2.9D-02, -1.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.746882 8 C s 224 4.097827 9 C px 126 -3.546899 5 C s 254 -3.549331 10 C py 223 -3.366581 9 C s 98 -3.141229 4 C px 128 3.031125 5 C py 238 -2.987950 9 C dxy 195 2.555330 8 C px 283 -2.566206 11 C py Vector 430 Occ=0.000000D+00 E= 4.586464D+00 MO Center= 1.1D+00, -4.9D-01, 3.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.420926 5 C s 225 -3.979202 9 C py 196 3.294430 8 C py 281 -2.957112 11 C s 224 2.781995 9 C px 254 -2.775010 10 C py 316 -2.766334 12 N py 267 2.727714 10 C dxy 372 -2.223810 14 O s 343 2.169054 13 O s Vector 431 Occ=0.000000D+00 E= 4.615147D+00 MO Center= 4.3D-02, -1.2D-01, -5.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.927051 4 C s 252 -3.791449 10 C s 254 3.061337 10 C py 282 2.793553 11 C px 238 2.722109 9 C dxy 283 2.517125 11 C py 126 2.436441 5 C s 269 2.405495 10 C dyy 98 2.290740 4 C px 224 -2.288648 9 C px Vector 432 Occ=0.000000D+00 E= 4.650980D+00 MO Center= 2.5D-01, -6.3D-01, 1.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 5.090299 11 C px 254 4.909759 10 C py 223 -3.986238 9 C s 97 3.504774 4 C s 112 3.100280 4 C dxy 98 2.996532 4 C px 283 2.879153 11 C py 238 -2.685060 9 C dxy 99 -2.651872 4 C py 397 2.454384 15 O s Vector 433 Occ=0.000000D+00 E= 4.712938D+00 MO Center= -2.1D-01, -6.9D-02, -2.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.415177 5 C s 281 7.556865 11 C s 194 -5.496946 8 C s 296 -5.057455 11 C dxy 252 -4.884005 10 C s 97 -4.410549 4 C s 209 3.194438 8 C dxy 122 -3.039799 5 C s 397 3.051770 15 O s 269 3.020961 10 C dyy Vector 434 Occ=0.000000D+00 E= 4.815654D+00 MO Center= -1.0D+00, -6.0D-01, -1.0D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.884595 5 C s 194 -3.312704 8 C s 97 -3.255374 4 C s 223 2.552567 9 C s 122 -2.475807 5 C s 238 2.335331 9 C dxy 169 2.220641 7 C s 209 2.212016 8 C dxy 281 2.214615 11 C s 269 2.147357 10 C dyy Vector 435 Occ=0.000000D+00 E= 4.844063D+00 MO Center= 7.6D-01, -1.2D-01, 9.0D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.758626 5 C s 535 3.865267 22 H s 298 -2.905022 11 C dyy 266 2.877004 10 C dxx 248 2.595158 10 C s 281 -2.372497 11 C s 430 2.295622 16 N s 296 2.229552 11 C dxy 277 -2.180575 11 C s 426 -2.082916 16 N s Vector 436 Occ=0.000000D+00 E= 4.877684D+00 MO Center= -1.2D+00, 1.3D-01, -2.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.008747 16 N s 126 -2.244497 5 C s 39 -1.980347 2 N s 296 1.926707 11 C dxy 114 1.867558 4 C dyy 535 1.863787 22 H s 97 1.803606 4 C s 112 1.785657 4 C dxy 211 -1.748643 8 C dyy 190 -1.644859 8 C s Vector 437 Occ=0.000000D+00 E= 4.933655D+00 MO Center= 7.3D-01, -1.3D-01, 1.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.213220 12 N s 426 -3.409244 16 N s 39 -2.078112 2 N s 112 1.780691 4 C dxy 269 -1.772052 10 C dyy 196 1.652462 8 C py 97 1.637741 4 C s 296 1.642659 11 C dxy 194 1.616905 8 C s 252 -1.607444 10 C s Vector 438 Occ=0.000000D+00 E= 4.969181D+00 MO Center= 1.5D+00, -3.4D-02, 5.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 1.601799 8 C px 97 1.571637 4 C s 322 1.519409 12 N dyz 328 -1.476511 12 N dyz 224 1.338302 9 C px 223 -1.310141 9 C s 426 1.190580 16 N s 281 -1.121810 11 C s 310 1.112249 12 N s 253 -1.092975 10 C px Vector 439 Occ=0.000000D+00 E= 4.985186D+00 MO Center= 5.6D-01, -8.9D-01, 2.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.500569 5 C s 281 -1.911081 11 C s 254 -1.144456 10 C py 320 1.069637 12 N dxz 196 0.927788 8 C py 98 0.921398 4 C px 194 -0.910930 8 C s 326 -0.894266 12 N dxz 49 -0.868015 2 N dxz 252 -0.859253 10 C s Vector 440 Occ=0.000000D+00 E= 4.997653D+00 MO Center= 9.2D-01, -1.0D+00, 3.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 2.052527 7 C s 281 -1.669318 11 C s 130 -1.253184 5 C s 223 1.133654 9 C s 320 1.138576 12 N dxz 326 -1.070161 12 N dxz 254 -0.985355 10 C py 224 0.940315 9 C px 43 0.864052 2 N s 133 0.792766 5 C pz Vector 441 Occ=0.000000D+00 E= 5.013624D+00 MO Center= -4.2D-01, 1.1D+00, 9.1D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.461490 5 C s 310 1.321241 12 N s 281 -1.269823 11 C s 39 1.128858 2 N s 436 -1.119186 16 N dxz 196 1.098770 8 C py 426 -1.051106 16 N s 442 1.054906 16 N dxz 194 1.043918 8 C s 98 1.015356 4 C px Vector 442 Occ=0.000000D+00 E= 5.016277D+00 MO Center= -8.7D-01, -2.0D+00, -3.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.598387 2 N dyz 57 -1.467661 2 N dyz 97 -1.400950 4 C s 223 -1.004163 9 C s 113 -0.961260 4 C dxz 126 0.963364 5 C s 525 -0.846845 21 H s 54 0.787057 2 N dxy 131 0.716890 5 C px 48 -0.697029 2 N dxy Vector 443 Occ=0.000000D+00 E= 5.037723D+00 MO Center= -1.3D+00, 1.7D+00, -1.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 438 1.485632 16 N dyz 444 -1.371026 16 N dyz 194 1.248608 8 C s 128 1.119706 5 C py 132 -0.777066 5 C py 210 0.780578 8 C dxz 441 0.764474 16 N dxy 126 -0.741861 5 C s 43 -0.734981 2 N s 208 -0.715439 8 C dxx Vector 444 Occ=0.000000D+00 E= 5.127422D+00 MO Center= 4.2D-01, -8.4D-01, 1.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.715622 4 C dxy 296 2.547143 11 C dxy 281 -2.484438 11 C s 39 2.241864 2 N s 126 -2.249855 5 C s 430 2.213524 16 N s 343 1.705946 13 O s 535 1.533037 22 H s 122 1.456564 5 C s 287 1.410612 11 C py Vector 445 Occ=0.000000D+00 E= 5.134848D+00 MO Center= -6.1D-01, 1.4D+00, 3.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.843009 5 C s 281 1.706246 11 C s 296 -1.570910 11 C dxy 112 -1.531648 4 C dxy 39 -1.373406 2 N s 454 -1.186665 17 O pz 14 1.062858 1 O s 287 -0.989592 11 C py 450 0.945151 17 O pz 43 -0.896069 2 N s Vector 446 Occ=0.000000D+00 E= 5.141822D+00 MO Center= 1.3D+00, -9.2D-01, 6.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.407336 5 C s 133 1.023937 5 C pz 194 0.891615 8 C s 367 -0.856951 14 O pz 426 -0.788643 16 N s 372 0.773312 14 O s 228 -0.737596 9 C px 9 0.717403 1 O pz 363 0.702466 14 O pz 267 -0.698107 10 C dxy Vector 447 Occ=0.000000D+00 E= 5.148234D+00 MO Center= 1.1D+00, -9.2D-01, 4.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 1.238840 17 O s 126 1.144636 5 C s 426 -1.116098 16 N s 257 1.044515 10 C px 39 1.025110 2 N s 267 -1.016887 10 C dxy 97 -1.004435 4 C s 250 0.968348 10 C py 430 -0.942016 16 N s 338 0.892335 13 O pz Vector 448 Occ=0.000000D+00 E= 5.155272D+00 MO Center= 2.0D+00, -8.7D-01, 7.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.551836 9 C s 426 -1.193676 16 N s 39 1.174963 2 N s 43 1.108824 2 N s 367 1.087241 14 O pz 250 0.985971 10 C py 267 -0.968550 10 C dxy 194 0.953386 8 C s 238 0.947332 9 C dxy 254 -0.883953 10 C py Vector 449 Occ=0.000000D+00 E= 5.160292D+00 MO Center= -8.6D-01, -4.5D-01, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 -1.303318 2 N px 14 1.255111 1 O s 72 -1.098548 3 O s 128 -0.990393 5 C py 314 -0.981531 12 N s 43 -0.970822 2 N s 103 -0.940741 4 C py 39 -0.917672 2 N s 67 -0.905363 3 O pz 431 0.908703 16 N px Vector 450 Occ=0.000000D+00 E= 5.165035D+00 MO Center= 1.9D-01, 3.0D-01, 1.7D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.678771 2 N s 296 2.435218 11 C dxy 112 2.162437 4 C dxy 128 -1.708569 5 C py 97 -1.605994 4 C s 314 1.576259 12 N s 169 1.370784 7 C s 250 1.353698 10 C py 98 1.334286 4 C px 343 -1.270617 13 O s Vector 451 Occ=0.000000D+00 E= 5.174949D+00 MO Center= -2.0D+00, 2.2D-01, -7.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.000557 9 C s 147 0.922313 6 H s 169 0.925433 7 C s 483 0.910167 18 O pz 316 -0.787277 12 N py 343 0.773691 13 O s 127 0.749920 5 C px 479 -0.722939 18 O pz 123 0.682145 5 C px 432 0.684603 16 N py Vector 452 Occ=0.000000D+00 E= 5.179658D+00 MO Center= 7.5D-01, 7.3D-01, 4.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -2.966251 16 N s 223 2.801509 9 C s 238 2.410314 9 C dxy 126 2.396355 5 C s 252 -2.199462 10 C s 195 -2.027660 8 C px 169 -1.854833 7 C s 267 -1.784447 10 C dxy 250 1.767657 10 C py 224 -1.661016 9 C px Vector 453 Occ=0.000000D+00 E= 5.188879D+00 MO Center= -7.8D-01, -1.2D-01, -3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 1.957731 11 C dxy 169 1.819973 7 C s 238 -1.811716 9 C dxy 130 -1.697147 5 C s 223 -1.575676 9 C s 343 -1.478879 13 O s 209 -1.470681 8 C dxy 165 -1.421475 7 C s 269 -1.397331 10 C dyy 316 1.375203 12 N py Vector 454 Occ=0.000000D+00 E= 5.203824D+00 MO Center= -7.0D-01, -8.2D-01, -4.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.902606 5 C s 72 2.906769 3 O s 43 -2.433144 2 N s 44 2.328521 2 N px 122 -1.623190 5 C s 102 -1.461446 4 C px 194 -1.385025 8 C s 343 1.381088 13 O s 431 1.378186 16 N px 228 1.333905 9 C px Vector 455 Occ=0.000000D+00 E= 5.215896D+00 MO Center= -7.5D-01, 9.6D-01, -6.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.782353 16 N s 169 3.216873 7 C s 126 -2.603625 5 C s 488 -2.546347 18 O s 199 2.482800 8 C px 130 -2.178127 5 C s 343 2.136137 13 O s 287 -1.931125 11 C py 316 -1.926874 12 N py 257 1.894398 10 C px Vector 456 Occ=0.000000D+00 E= 5.228197D+00 MO Center= -4.4D-01, -1.0D+00, -1.1D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.470545 2 N s 169 3.227338 7 C s 102 2.179486 4 C px 130 -1.878207 5 C s 39 -1.829023 2 N s 343 1.662719 13 O s 535 1.645135 22 H s 133 1.563530 5 C pz 316 -1.529397 12 N py 72 -1.487755 3 O s Vector 457 Occ=0.000000D+00 E= 5.233021D+00 MO Center= 3.1D-02, -5.1D-01, -2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.548470 3 O s 44 3.264038 2 N px 132 -3.111546 5 C py 14 -3.081069 1 O s 343 -2.961845 13 O s 286 2.545466 11 C px 488 -2.536262 18 O s 316 2.488065 12 N py 45 -2.088648 2 N py 102 -1.958471 4 C px Vector 458 Occ=0.000000D+00 E= 5.258777D+00 MO Center= 1.3D+00, -4.1D-01, 6.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -4.035543 14 O s 430 -3.880549 16 N s 14 3.681456 1 O s 316 -3.356833 12 N py 314 3.232330 12 N s 43 -2.973652 2 N s 459 2.908883 17 O s 286 -2.729365 11 C px 44 -2.408806 2 N px 200 2.236581 8 C py Vector 459 Occ=0.000000D+00 E= 5.271828D+00 MO Center= 2.9D-01, 1.0D+00, 1.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.348768 8 C s 430 -2.976086 16 N s 314 -2.942140 12 N s 459 2.742641 17 O s 126 -2.502622 5 C s 372 2.343356 14 O s 224 2.222998 9 C px 43 2.124880 2 N s 195 1.694482 8 C px 14 -1.625290 1 O s Vector 460 Occ=0.000000D+00 E= 5.280384D+00 MO Center= -1.6D+00, 1.5D+00, -6.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 4.569032 18 O s 431 3.529776 16 N px 430 -3.471534 16 N s 132 2.429942 5 C py 459 -2.184164 17 O s 199 -1.912426 8 C px 228 1.874953 9 C px 43 1.778260 2 N s 72 -1.727638 3 O s 433 1.621191 16 N pz Vector 461 Occ=0.000000D+00 E= 5.294508D+00 MO Center= -1.3D+00, -1.3D+00, -9.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.397903 2 N s 72 -3.818930 3 O s 126 3.384550 5 C s 44 -2.486772 2 N px 223 -2.372532 9 C s 102 2.255628 4 C px 296 1.844823 11 C dxy 114 1.716054 4 C dyy 535 1.675479 22 H s 430 -1.634351 16 N s Vector 462 Occ=0.000000D+00 E= 5.375857D+00 MO Center= 4.2D-01, -6.7D-01, 1.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.138597 5 C s 310 -5.950610 12 N s 39 -5.454558 2 N s 281 4.084848 11 C s 426 -3.650714 16 N s 223 3.572471 9 C s 122 -3.184886 5 C s 269 2.852111 10 C dyy 277 -2.655062 11 C s 248 2.281743 10 C s Vector 463 Occ=0.000000D+00 E= 5.517088D+00 MO Center= -7.8D-01, -4.1D-01, -1.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.599528 2 N s 426 -8.333074 16 N s 223 5.650778 9 C s 196 3.876434 8 C py 225 -3.870332 9 C py 99 3.620356 4 C py 310 -3.542403 12 N s 254 -2.781309 10 C py 281 -2.412980 11 C s 43 -2.374228 2 N s Vector 464 Occ=0.000000D+00 E= 5.534331D+00 MO Center= 5.6D-01, 4.9D-01, 3.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 8.844842 12 N s 426 -7.854530 16 N s 253 -4.526750 10 C px 281 -3.715625 11 C s 194 3.658283 8 C s 39 -3.616305 2 N s 224 2.601482 9 C px 97 2.442367 4 C s 248 -2.434236 10 C s 196 2.362095 8 C py Vector 465 Occ=0.000000D+00 E= 5.586732D+00 MO Center= 4.2D-01, -3.4D-01, 2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.070880 7 C s 252 2.578421 10 C s 253 -2.427956 10 C px 126 -2.353713 5 C s 281 -2.110761 11 C s 97 2.038668 4 C s 54 1.937503 2 N dxy 196 -1.917712 8 C py 225 1.926205 9 C py 194 1.886854 8 C s Vector 466 Occ=0.000000D+00 E= 5.596712D+00 MO Center= 3.9D-01, -5.1D-02, 2.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 2.453980 12 N dxy 267 2.441474 10 C dxy 223 -2.120565 9 C s 112 -1.721867 4 C dxy 310 1.624499 12 N s 253 -1.502289 10 C px 128 1.458402 5 C py 252 1.261506 10 C s 54 -1.195058 2 N dxy 440 1.102415 16 N dxx Vector 467 Occ=0.000000D+00 E= 5.651689D+00 MO Center= -1.4D+00, 9.0D-01, -1.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 2.814615 16 N dxy 430 -2.505744 16 N s 196 2.447050 8 C py 281 -2.360565 11 C s 428 2.333724 16 N py 195 -2.281784 8 C px 54 2.005109 2 N dxy 209 -1.974943 8 C dxy 223 1.894522 9 C s 99 1.781130 4 C py Vector 468 Occ=0.000000D+00 E= 5.666147D+00 MO Center= 9.3D-01, -1.3D+00, 3.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.617495 10 C px 223 2.500356 9 C s 311 2.046170 12 N px 112 -2.032376 4 C dxy 252 -1.829817 10 C s 41 1.602838 2 N py 54 1.579558 2 N dxy 99 1.569228 4 C py 249 1.446890 10 C px 324 -1.439734 12 N dxx Vector 469 Occ=0.000000D+00 E= 5.779553D+00 MO Center= -1.7D-01, 1.3D+00, 2.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.575997 5 C s 267 3.674262 10 C dxy 209 3.182606 8 C dxy 225 -2.876309 9 C py 325 2.858945 12 N dxy 97 -2.823946 4 C s 238 2.782295 9 C dxy 122 -2.567624 5 C s 196 2.346364 8 C py 212 2.232222 8 C dyz Vector 470 Occ=0.000000D+00 E= 5.800247D+00 MO Center= 1.2D-01, -1.5D+00, 6.0D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.531863 5 C s 112 -4.432602 4 C dxy 267 -3.816880 10 C dxy 296 -3.699791 11 C dxy 325 -2.950168 12 N dxy 194 -2.644041 8 C s 122 -2.444278 5 C s 277 2.371352 11 C s 115 -2.113517 4 C dyz 281 -2.114740 11 C s Vector 471 Occ=0.000000D+00 E= 5.988990D+00 MO Center= 8.4D-01, 2.2D+00, 7.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 4.185706 9 C py 252 4.131080 10 C s 196 -3.534582 8 C py 426 2.590502 16 N s 223 -2.413629 9 C s 126 -2.314531 5 C s 401 -2.323004 15 O s 253 -2.124506 10 C px 546 2.100253 23 H s 254 1.978515 10 C py Vector 472 Occ=0.000000D+00 E= 6.239125D+00 MO Center= -1.5D-01, 2.2D+00, 4.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.421131 8 C s 223 -1.920470 9 C s 252 1.866847 10 C s 224 1.843708 9 C px 238 -1.813017 9 C dxy 426 1.656177 16 N s 195 1.514762 8 C px 196 -1.406529 8 C py 221 -1.382842 9 C py 395 -1.371818 15 O py Vector 473 Occ=0.000000D+00 E= 6.339266D+00 MO Center= -3.3D-01, 1.9D+00, 3.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 2.813767 8 C dxy 238 2.297857 9 C dxy 252 -2.211580 10 C s 430 -1.905142 16 N s 281 1.591346 11 C s 441 -1.581533 16 N dxy 210 1.529588 8 C dxz 223 1.508905 9 C s 424 -1.413599 16 N py 237 -1.363577 9 C dxx Vector 474 Occ=0.000000D+00 E= 6.375816D+00 MO Center= -1.7D-01, -1.6D+00, -2.4D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 2.228207 9 C dxy 269 2.193107 10 C dyy 112 -2.107400 4 C dxy 223 2.060224 9 C s 39 2.002855 2 N s 194 -2.009058 8 C s 126 1.918695 5 C s 277 -1.738914 11 C s 122 -1.656473 5 C s 209 1.585901 8 C dxy Vector 475 Occ=0.000000D+00 E= 6.396337D+00 MO Center= 1.9D+00, -9.5D-01, 6.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 269 2.251244 10 C dyy 327 -1.963886 12 N dyy 126 1.951320 5 C s 97 -1.520560 4 C s 310 1.414678 12 N s 314 -1.396523 12 N s 307 -1.389370 12 N px 43 1.316003 2 N s 238 1.256882 9 C dxy 366 1.255036 14 O py Vector 476 Occ=0.000000D+00 E= 6.479427D+00 MO Center= -1.7D+00, 1.9D+00, -1.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.855274 16 N px 481 1.742455 18 O px 488 1.428130 18 O s 440 -1.372110 16 N dxx 498 1.335636 18 O dxx 459 -1.149834 17 O s 223 1.016396 9 C s 196 -0.959486 8 C py 500 0.959583 18 O dxz 477 -0.926127 18 O px Vector 477 Occ=0.000000D+00 E= 6.508450D+00 MO Center= -1.1D-01, -1.6D+00, -1.6D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.500693 2 N px 98 -1.435079 4 C px 308 1.212056 12 N py 126 -1.175573 5 C s 325 1.144948 12 N dxy 14 -1.111213 1 O s 40 1.090521 2 N px 254 -1.067951 10 C py 282 -1.058316 11 C px 8 -1.036065 1 O py Vector 478 Occ=0.000000D+00 E= 6.523425D+00 MO Center= 1.8D+00, -9.9D-01, 5.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 1.989171 12 N py 325 1.943653 12 N dxy 254 -1.796507 10 C py 281 -1.747004 11 C s 126 1.392001 5 C s 312 1.258811 12 N py 337 1.227567 13 O py 267 1.155719 10 C dxy 343 -1.149853 13 O s 98 1.108200 4 C px Vector 479 Occ=0.000000D+00 E= 6.858617D+00 MO Center= -7.1D-01, -3.5D+00, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.164463 1 O dxz 22 0.830089 1 O dyz 223 0.618150 9 C s 26 -0.567765 1 O dxz 18 -0.562618 1 O dxx 80 -0.515032 3 O dyz 126 0.512038 5 C s 23 0.497764 1 O dzz 169 -0.454392 7 C s 28 -0.418032 1 O dyz Vector 480 Occ=0.000000D+00 E= 6.864216D+00 MO Center= 3.2D+00, -7.9D-01, 1.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 1.168630 14 O dxz 380 0.933503 14 O dyz 310 0.762340 12 N s 351 0.705043 13 O dyz 314 0.620039 12 N s 384 -0.578329 14 O dxz 97 0.485647 4 C s 349 -0.471708 13 O dxz 386 -0.451637 14 O dyz 376 -0.439996 14 O dxx Vector 481 Occ=0.000000D+00 E= 6.873317D+00 MO Center= -5.9D-01, 2.9D+00, 4.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.190193 17 O dxz 169 -0.692265 7 C s 407 0.686559 15 O dxz 126 0.618023 5 C s 471 -0.594673 17 O dxz 467 -0.583730 17 O dyz 409 -0.512600 15 O dyz 281 0.493289 11 C s 463 -0.448828 17 O dxx 133 -0.392264 5 C pz Vector 482 Occ=0.000000D+00 E= 6.893404D+00 MO Center= -5.1D-01, -1.2D+00, -1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.196481 3 O dyz 194 -0.792301 8 C s 349 -0.729439 13 O dxz 128 0.624076 5 C py 86 -0.616640 3 O dyz 546 0.540529 23 H s 22 0.495396 1 O dyz 254 -0.488870 10 C py 77 -0.481223 3 O dxy 314 0.463560 12 N s Vector 483 Occ=0.000000D+00 E= 6.896529D+00 MO Center= 1.7D+00, -4.8D-01, 4.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.721666 11 C s 349 1.127816 13 O dxz 80 0.889526 3 O dyz 169 0.767606 7 C s 546 -0.766128 23 H s 253 0.640379 10 C px 351 -0.637512 13 O dyz 378 0.621496 14 O dxz 252 -0.611543 10 C s 401 0.596610 15 O s Vector 484 Occ=0.000000D+00 E= 6.902417D+00 MO Center= -2.2D+00, 1.6D+00, -3.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.304553 7 C s 496 -1.218819 18 O dyz 223 1.094159 9 C s 252 -0.948041 10 C s 97 -0.777631 4 C s 130 -0.751960 5 C s 148 0.704490 6 H s 131 0.692245 5 C px 502 0.629219 18 O dyz 281 0.611881 11 C s Vector 485 Occ=0.000000D+00 E= 6.963719D+00 MO Center= 2.1D+00, -5.9D-01, 6.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -2.159163 12 N s 126 2.080529 5 C s 43 -1.543529 2 N s 252 1.439852 10 C s 257 0.984017 10 C px 535 0.904182 22 H s 169 -0.833450 7 C s 296 0.833917 11 C dxy 165 -0.760381 7 C s 348 -0.684969 13 O dxy Vector 486 Occ=0.000000D+00 E= 6.971674D+00 MO Center= 5.6D-01, -2.4D+00, 2.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.275870 2 N s 281 2.247253 11 C s 253 1.633147 10 C px 194 -1.229346 8 C s 97 -1.162958 4 C s 314 -1.147941 12 N s 252 -1.105022 10 C s 254 1.012634 10 C py 310 -1.001528 12 N s 169 0.908832 7 C s Vector 487 Occ=0.000000D+00 E= 7.000628D+00 MO Center= 2.3D+00, -7.2D-01, 8.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.831009 11 C s 223 -2.338153 9 C s 128 1.542402 5 C py 97 -1.531742 4 C s 254 1.527908 10 C py 312 -1.505848 12 N py 43 1.268211 2 N s 98 -1.249136 4 C px 339 1.061342 13 O s 195 1.022665 8 C px Vector 488 Occ=0.000000D+00 E= 7.024372D+00 MO Center= -2.0D+00, 1.9D+00, -2.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -2.432129 9 C s 165 2.333154 7 C s 430 2.209283 16 N s 169 1.782238 7 C s 195 1.719288 8 C px 98 1.439316 4 C px 99 -1.358267 4 C py 129 1.304534 5 C pz 199 1.184162 8 C px 426 1.135179 16 N s Vector 489 Occ=0.000000D+00 E= 7.037845D+00 MO Center= -1.2D+00, -1.1D+00, -3.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.895628 11 C s 98 -2.049198 4 C px 165 -1.811811 7 C s 169 -1.685339 7 C s 254 1.623925 10 C py 196 -1.544786 8 C py 129 -1.336040 5 C pz 194 1.279296 8 C s 41 -1.087282 2 N py 43 -1.064910 2 N s Vector 490 Occ=0.000000D+00 E= 7.042613D+00 MO Center= -1.6D+00, 1.5D+00, -1.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 2.497821 5 C py 223 2.053921 9 C s 194 -1.636634 8 C s 196 1.593258 8 C py 99 1.516437 4 C py 225 -1.467457 9 C py 254 -1.426891 10 C py 169 -1.377360 7 C s 430 -1.304817 16 N s 496 1.022661 18 O dyz Vector 491 Occ=0.000000D+00 E= 7.052249D+00 MO Center= -1.1D+00, -2.7D+00, -3.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.623747 5 C py 281 -1.247217 11 C s 196 1.218935 8 C py 254 -1.002063 10 C py 22 -0.950595 1 O dyz 194 -0.921033 8 C s 97 0.861782 4 C s 225 -0.785372 9 C py 169 0.735131 7 C s 129 0.695240 5 C pz Vector 492 Occ=0.000000D+00 E= 7.055558D+00 MO Center= 2.6D+00, -6.6D-01, 8.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 380 1.006317 14 O dyz 349 0.813197 13 O dxz 351 0.790773 13 O dyz 386 -0.727710 14 O dyz 378 -0.710745 14 O dxz 328 -0.706951 12 N dyz 357 -0.574308 13 O dyz 355 -0.564471 13 O dxz 252 0.524208 10 C s 281 0.519176 11 C s Vector 493 Occ=0.000000D+00 E= 7.074698D+00 MO Center= -1.3D+00, 2.4D+00, 1.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 -0.917520 18 O dxz 467 0.905997 17 O dyz 169 0.729691 7 C s 409 -0.608189 15 O dyz 500 0.601788 18 O dxz 473 -0.595750 17 O dyz 165 0.557384 7 C s 197 0.526511 8 C pz 429 -0.508647 16 N pz 497 -0.453745 18 O dzz Vector 494 Occ=0.000000D+00 E= 7.086275D+00 MO Center= -8.5D-01, -2.5D+00, -2.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.958301 7 C s 78 0.940412 3 O dxz 22 0.821529 1 O dyz 223 -0.788982 9 C s 281 0.703471 11 C s 84 -0.632463 3 O dxz 20 -0.622101 1 O dxz 165 -0.588505 7 C s 133 -0.577551 5 C pz 28 -0.551058 1 O dyz Vector 495 Occ=0.000000D+00 E= 7.100039D+00 MO Center= 2.6D+00, 3.3D-01, 9.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.617100 11 C s 254 2.254889 10 C py 223 -1.719188 9 C s 351 1.093605 13 O dyz 380 -1.023930 14 O dyz 283 0.993274 11 C py 97 -0.973939 4 C s 224 -0.951271 9 C px 225 0.890875 9 C py 312 -0.820929 12 N py Vector 496 Occ=0.000000D+00 E= 7.100337D+00 MO Center= 9.3D-01, 1.4D+00, 7.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.092791 5 C s 169 1.048139 7 C s 409 0.901674 15 O dyz 281 -0.742134 11 C s 130 -0.690280 5 C s 133 0.681447 5 C pz 406 -0.669937 15 O dxy 415 -0.652922 15 O dyz 407 0.641995 15 O dxz 410 0.614645 15 O dzz Vector 497 Occ=0.000000D+00 E= 7.111258D+00 MO Center= -2.4D-01, 2.4D+00, 4.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.998269 15 O dxz 465 -0.740145 17 O dxz 413 -0.686912 15 O dxz 409 -0.679484 15 O dyz 494 0.666360 18 O dxz 223 0.519881 9 C s 500 -0.512450 18 O dxz 471 0.470717 17 O dxz 415 0.461048 15 O dyz 442 -0.420207 16 N dxz Vector 498 Occ=0.000000D+00 E= 7.178749D+00 MO Center= 1.3D+00, -1.4D+00, 4.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.059272 5 C py 312 0.853062 12 N py 254 -0.801468 10 C py 77 -0.789832 3 O dxy 195 0.671910 8 C px 224 0.649445 9 C px 165 0.623276 7 C s 252 0.600853 10 C s 98 -0.580198 4 C px 350 -0.581932 13 O dyy Vector 499 Occ=0.000000D+00 E= 7.188688D+00 MO Center= 4.9D-01, -1.8D+00, 1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.830923 11 C s 97 -1.595234 4 C s 283 1.159328 11 C py 126 1.143232 5 C s 252 -1.009129 10 C s 99 -0.997750 4 C py 196 -1.002613 8 C py 77 0.981666 3 O dxy 296 -0.933187 11 C dxy 128 -0.905234 5 C py Vector 500 Occ=0.000000D+00 E= 7.204243D+00 MO Center= -1.6D+00, 2.5D+00, 8.4D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.767077 8 C s 493 1.296245 18 O dxy 128 -1.173651 5 C py 464 -1.098424 17 O dxy 281 -0.971760 11 C s 499 -0.963585 18 O dxy 470 0.848119 17 O dxy 224 0.830004 9 C px 455 -0.786266 17 O s 98 0.710669 4 C px Vector 501 Occ=0.000000D+00 E= 7.267030D+00 MO Center= -8.3D-01, 2.7D+00, 3.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.316368 16 N s 455 -2.010913 17 O s 238 1.156098 9 C dxy 195 1.148229 8 C px 223 -0.937013 9 C s 126 0.911441 5 C s 43 0.835312 2 N s 314 0.818365 12 N s 209 0.805649 8 C dxy 465 0.803429 17 O dxz Vector 502 Occ=0.000000D+00 E= 7.315807D+00 MO Center= 7.5D-01, -7.4D-01, 3.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.340264 2 N s 310 1.888170 12 N s 169 1.614336 7 C s 43 1.581801 2 N s 99 1.509086 4 C py 311 -1.515391 12 N px 41 1.489632 2 N py 430 1.417370 16 N s 281 -1.407020 11 C s 253 -1.276201 10 C px Vector 503 Occ=0.000000D+00 E= 7.351745D+00 MO Center= 1.3D-01, -1.6D+00, 9.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.490714 2 N s 310 -3.257175 12 N s 223 2.931253 9 C s 97 -2.851076 4 C s 99 2.854799 4 C py 253 2.224827 10 C px 41 1.994821 2 N py 43 1.970669 2 N s 252 1.807529 10 C s 195 -1.729947 8 C px Vector 504 Occ=0.000000D+00 E= 7.356715D+00 MO Center= -1.1D-01, 2.0D+00, 4.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 3.645644 12 N s 430 -3.442737 16 N s 426 -3.416326 16 N s 194 3.062841 8 C s 253 -2.705136 10 C px 281 -2.638013 11 C s 397 -2.198468 15 O s 428 2.095438 16 N py 196 1.723273 8 C py 195 -1.665093 8 C px Vector 505 Occ=0.000000D+00 E= 7.485749D+00 MO Center= 5.3D-01, 1.9D+00, 6.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.061362 15 O s 426 -4.739434 16 N s 225 -4.655726 9 C py 252 -4.444597 10 C s 196 3.573332 8 C py 398 -2.469486 15 O px 219 -2.414335 9 C s 223 2.310376 9 C s 240 -2.294590 9 C dyy 126 2.253899 5 C s Vector 506 Occ=0.000000D+00 E= 7.513186D+00 MO Center= 5.2D-01, 1.5D+00, 5.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 4.960133 15 O s 223 3.973746 9 C s 225 -3.906392 9 C py 126 3.634288 5 C s 281 3.298420 11 C s 253 3.158083 10 C px 194 -2.957223 8 C s 252 -2.860282 10 C s 196 2.787538 8 C py 219 -2.154551 9 C s Vector 507 Occ=0.000000D+00 E= 7.521725D+00 MO Center= -7.9D-01, -2.0D+00, -2.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.329823 2 N s 68 3.053318 3 O s 10 2.279395 1 O s 281 -2.286174 11 C s 368 1.998605 14 O s 484 -1.551023 18 O s 312 1.507374 12 N py 69 1.488290 3 O px 41 1.466933 2 N py 35 -1.367610 2 N s Vector 508 Occ=0.000000D+00 E= 7.528688D+00 MO Center= 1.4D+00, -4.2D-01, 5.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 3.336842 14 O s 314 2.288624 12 N s 484 -1.852456 18 O s 430 -1.712588 16 N s 10 -1.698037 1 O s 370 1.592692 14 O py 311 -1.557132 12 N px 43 -1.483598 2 N s 253 -1.479892 10 C px 281 -1.354949 11 C s Vector 509 Occ=0.000000D+00 E= 7.548277D+00 MO Center= 1.1D+00, 4.3D-01, 6.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 3.609339 13 O s 312 -3.290651 12 N py 254 3.247303 10 C py 455 -3.074803 17 O s 10 2.770338 1 O s 368 -2.708729 14 O s 225 2.075902 9 C py 196 -1.950170 8 C py 223 -1.650930 9 C s 98 1.571870 4 C px Vector 510 Occ=0.000000D+00 E= 7.573539D+00 MO Center= 1.8D-01, -7.4D-01, 1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.263909 9 C s 281 -4.797884 11 C s 68 -3.769014 3 O s 312 3.466607 12 N py 339 -3.378075 13 O s 10 3.234855 1 O s 98 3.234999 4 C px 40 -2.961811 2 N px 254 -2.903471 10 C py 368 2.868462 14 O s Vector 511 Occ=0.000000D+00 E= 7.582772D+00 MO Center= -1.4D+00, 4.1D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.335968 5 C s 223 -4.697891 9 C s 484 -4.191999 18 O s 455 4.124245 17 O s 195 3.799769 8 C px 98 3.763934 4 C px 427 -3.659368 16 N px 281 -3.608581 11 C s 10 3.572379 1 O s 68 -3.176980 3 O s Vector 512 Occ=0.000000D+00 E= 7.666110D+00 MO Center= -2.4D-02, 2.6D+00, 5.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -2.890485 16 N s 484 -2.845443 18 O s 194 2.793311 8 C s 427 -2.297277 16 N px 126 2.125772 5 C s 196 1.851254 8 C py 238 1.858196 9 C dxy 223 -1.790139 9 C s 455 1.711454 17 O s 209 1.548975 8 C dxy Vector 513 Occ=0.000000D+00 E= 7.693692D+00 MO Center= 9.9D-01, 2.3D+00, 8.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.239645 9 C px 195 2.688009 8 C px 399 2.408463 15 O py 412 -2.369107 15 O dxy 401 -2.349764 15 O s 545 -2.242235 23 H s 194 1.951195 8 C s 551 -1.807392 23 H px 406 1.782850 15 O dxy 254 -1.742072 10 C py Vector 514 Occ=0.000000D+00 E= 8.769920D+00 MO Center= 6.9D-01, -4.7D-01, 2.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.430898 11 C s 252 3.632466 10 C s 248 3.457820 10 C s 97 3.428038 4 C s 219 2.950215 9 C s 314 -2.714414 12 N s 281 2.365934 11 C s 93 2.281819 4 C s 223 2.230090 9 C s 169 2.113853 7 C s Vector 515 Occ=0.000000D+00 E= 8.809910D+00 MO Center= 1.6D-01, 2.8D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.203664 9 C s 194 4.054414 8 C s 223 3.404357 9 C s 97 -3.081097 4 C s 190 2.939254 8 C s 277 -2.766499 11 C s 93 -2.602519 4 C s 430 -2.329327 16 N s 43 2.253610 2 N s 236 -2.095651 9 C dzz Vector 516 Occ=0.000000D+00 E= 8.939621D+00 MO Center= -1.8D-01, 8.1D-03, -4.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.545074 10 C s 165 5.166091 7 C s 194 -3.725546 8 C s 97 -3.186730 4 C s 248 3.184389 10 C s 190 -3.130496 8 C s 169 2.864179 7 C s 161 2.775436 7 C s 126 -2.742796 5 C s 430 2.685000 16 N s Vector 517 Occ=0.000000D+00 E= 8.972759D+00 MO Center= -7.2D-01, -7.5D-02, -1.3D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.913876 7 C s 126 -5.731729 5 C s 169 5.647567 7 C s 161 3.968786 7 C s 252 -3.637370 10 C s 130 -2.494910 5 C s 182 -2.350222 7 C dyy 97 2.337644 4 C s 173 -2.341466 7 C dxx 176 -2.339049 7 C dyy Vector 518 Occ=0.000000D+00 E= 9.011878D+00 MO Center= -1.2D+00, -6.9D-02, -1.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.696123 5 C s 122 4.243049 5 C s 169 4.179993 7 C s 161 3.412053 7 C s 140 -3.006643 5 C dxx 143 -2.955642 5 C dyy 145 -2.866743 5 C dzz 139 -2.758799 5 C dzz 134 -2.713751 5 C dxx 137 -2.703034 5 C dyy Vector 519 Occ=0.000000D+00 E= 9.038224D+00 MO Center= -4.3D-02, 2.1D-01, 7.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.439571 8 C s 223 -7.026246 9 C s 97 -4.503094 4 C s 281 3.587053 11 C s 190 2.945555 8 C s 252 2.651041 10 C s 93 -2.631524 4 C s 219 -2.630286 9 C s 126 -2.319040 5 C s 277 2.176913 11 C s Vector 520 Occ=0.000000D+00 E= 9.137675D+00 MO Center= 3.5D-01, -5.9D-01, 1.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.935459 11 C s 97 7.372015 4 C s 252 6.919697 10 C s 223 -5.422201 9 C s 126 -5.026661 5 C s 194 4.589642 8 C s 277 -3.093088 11 C s 93 2.425647 4 C s 248 2.258947 10 C s 300 1.858072 11 C dzz Vector 521 Occ=0.000000D+00 E= 1.283878D+01 MO Center= 7.2D-01, -1.2D+00, 2.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 -5.323084 12 N s 39 5.226302 2 N s 306 -4.680363 12 N s 35 4.649640 2 N s 318 2.252061 12 N dxx 323 2.254530 12 N dzz 52 -2.232419 2 N dzz 47 -2.220807 2 N dxx 50 -2.230358 2 N dyy 321 2.231120 12 N dyy Vector 522 Occ=0.000000D+00 E= 1.285190D+01 MO Center= 7.0D-01, -5.5D-01, 3.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.440249 12 N s 306 4.683203 12 N s 39 4.479491 2 N s 35 3.873030 2 N s 426 -3.251942 16 N s 422 -2.800120 16 N s 318 -2.267582 12 N dxx 323 -2.270535 12 N dzz 321 -2.250014 12 N dyy 327 -1.926853 12 N dyy Vector 523 Occ=0.000000D+00 E= 1.287972D+01 MO Center= -1.3D+00, 1.2D+00, -9.0D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.409981 16 N s 422 5.798645 16 N s 39 3.753959 2 N s 35 2.855584 2 N s 434 -2.851624 16 N dxx 437 -2.859509 16 N dyy 439 -2.863173 16 N dzz 440 -2.486915 16 N dxx 445 -2.497472 16 N dzz 443 -2.455025 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.792823D+01 MO Center= 8.8D-01, -7.9D-01, 4.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -5.050144 12 N s 43 4.877083 2 N s 364 -3.470397 14 O s 339 -3.379194 13 O s 64 3.338957 3 O s 335 -3.353662 13 O s 6 3.265956 1 O s 343 3.264189 13 O s 368 -3.276819 14 O s 10 3.236731 1 O s Vector 525 Occ=0.000000D+00 E= 1.795266D+01 MO Center= -6.2D-01, 2.2D+00, 3.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.236225 16 N s 451 4.977179 17 O s 455 4.911126 17 O s 459 -4.278000 17 O s 480 3.970209 18 O s 484 3.814632 18 O s 314 -3.704602 12 N s 488 -3.546465 18 O s 223 -2.626755 9 C s 397 -2.552433 15 O s Vector 526 Occ=0.000000D+00 E= 1.796495D+01 MO Center= 5.1D-01, -1.8D+00, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.115950 2 N s 314 5.604768 12 N s 64 4.089329 3 O s 68 4.032810 3 O s 6 3.979947 1 O s 10 3.976788 1 O s 14 -3.869841 1 O s 335 3.531259 13 O s 339 3.521712 13 O s 72 -3.485836 3 O s Vector 527 Occ=0.000000D+00 E= 1.802996D+01 MO Center= 1.3D-01, 1.9D+00, 5.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.491302 15 O s 393 5.729809 15 O s 430 5.290655 16 N s 488 -4.600001 18 O s 484 4.310132 18 O s 480 4.019676 18 O s 223 3.740688 9 C s 314 3.028758 12 N s 252 -2.686421 10 C s 405 -2.605256 15 O dxx Vector 528 Occ=0.000000D+00 E= 1.814371D+01 MO Center= 1.1D+00, -1.5D+00, 3.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.774521 1 O s 343 -5.556298 13 O s 372 5.460167 14 O s 72 -4.945256 3 O s 316 4.481308 12 N py 10 -4.376950 1 O s 339 4.303956 13 O s 368 -4.324301 14 O s 68 3.934370 3 O s 335 3.787992 13 O s Vector 529 Occ=0.000000D+00 E= 1.815502D+01 MO Center= 5.0D-01, -1.3D+00, 2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -5.852177 3 O s 14 5.628785 1 O s 343 5.449157 13 O s 372 -5.345040 14 O s 316 -4.796048 12 N py 68 4.454791 3 O s 10 -4.309587 1 O s 44 -4.156696 2 N px 339 -4.040477 13 O s 368 3.980606 14 O s Vector 530 Occ=0.000000D+00 E= 1.818426D+01 MO Center= -1.2D+00, 2.3D+00, 1.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.017279 17 O s 488 -6.712096 18 O s 455 -6.181962 17 O s 484 5.343256 18 O s 451 -4.874588 17 O s 480 4.279023 18 O s 431 -4.238681 16 N px 432 -3.653127 16 N py 397 -2.769108 15 O s 72 -2.614550 3 O s Vector 531 Occ=0.000000D+00 E= 3.554498D+01 MO Center= -1.1D+00, -7.1D-02, -2.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.668262 7 C s 169 5.772771 7 C s 161 5.277343 7 C s 157 -4.292885 7 C s 126 3.319318 5 C s 184 -2.947616 7 C dzz 182 -2.844854 7 C dyy 133 2.757042 5 C pz 179 -2.762409 7 C dxx 178 -2.653935 7 C dzz Vector 532 Occ=0.000000D+00 E= 3.569870D+01 MO Center= 3.7D-01, -3.5D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.469126 11 C s 194 4.158936 8 C s 97 4.043352 4 C s 252 3.835693 10 C s 126 3.734261 5 C s 169 3.288372 7 C s 219 3.030353 9 C s 273 -2.683470 11 C s 281 2.617969 11 C s 314 -2.186990 12 N s Vector 533 Occ=0.000000D+00 E= 3.615513D+01 MO Center= 3.9D-01, -2.3D-02, 2.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.175313 9 C s 277 -3.964409 11 C s 223 3.278434 9 C s 281 -3.265372 11 C s 215 -2.876359 9 C s 194 2.853577 8 C s 273 2.732157 11 C s 97 -2.409761 4 C s 190 2.220221 8 C s 237 -2.095828 9 C dxx Vector 534 Occ=0.000000D+00 E= 3.625167D+01 MO Center= -6.5D-03, 3.0D-01, -8.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.995852 10 C s 194 -6.061125 8 C s 126 4.172102 5 C s 165 -3.896556 7 C s 281 -3.446702 11 C s 190 -3.188417 8 C s 248 3.130877 10 C s 314 -3.110359 12 N s 186 2.813014 8 C s 244 -2.772281 10 C s Vector 535 Occ=0.000000D+00 E= 3.634843D+01 MO Center= -1.4D-01, -4.1D-01, -5.0D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.144575 4 C s 223 5.287628 9 C s 194 -4.842220 8 C s 252 -3.899613 10 C s 93 3.726941 4 C s 281 -3.327027 11 C s 89 -3.259132 4 C s 43 -3.062034 2 N s 114 -2.839033 4 C dyy 116 -2.347201 4 C dzz Vector 536 Occ=0.000000D+00 E= 3.669097D+01 MO Center= -1.7D-01, -9.8D-02, -2.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.262258 5 C s 252 -5.125917 10 C s 122 4.355438 5 C s 223 4.129120 9 C s 281 3.871505 11 C s 248 -3.817652 10 C s 165 -3.458127 7 C s 118 -3.370835 5 C s 97 -3.344904 4 C s 194 -3.224778 8 C s Vector 537 Occ=0.000000D+00 E= 3.684799D+01 MO Center= -2.6D-01, -6.6D-02, -1.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.433163 5 C s 97 4.057207 4 C s 194 3.840082 8 C s 165 -3.422556 7 C s 223 -3.164932 9 C s 93 3.132544 4 C s 281 -3.022008 11 C s 190 2.999485 8 C s 219 -2.818610 9 C s 43 -2.587456 2 N s Vector 538 Occ=0.000000D+00 E= 5.106905D+01 MO Center= 3.4D-03, -1.4D+00, 2.8D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.644143 2 N s 310 -4.666104 12 N s 35 4.180427 2 N s 31 -3.493800 2 N s 306 -2.989198 12 N s 302 2.476973 12 N s 426 -2.418021 16 N s 58 -2.189523 2 N dzz 56 -2.158366 2 N dyy 53 -2.136627 2 N dxx Vector 539 Occ=0.000000D+00 E= 5.113220D+01 MO Center= 7.1D-01, 7.1D-01, 4.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.322445 12 N s 426 -5.842540 16 N s 306 3.843471 12 N s 422 -3.405075 16 N s 302 -3.228809 12 N s 418 2.934607 16 N s 39 2.119156 2 N s 329 -2.050726 12 N dzz 324 -2.025738 12 N dxx 327 -1.970200 12 N dyy Vector 540 Occ=0.000000D+00 E= 5.140048D+01 MO Center= -6.0D-01, 1.5D-01, 8.2D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.827956 16 N s 39 5.750704 2 N s 310 3.756136 12 N s 422 3.603567 16 N s 418 -3.143080 16 N s 35 3.008564 2 N s 31 -2.620223 2 N s 306 2.350415 12 N s 440 -2.090422 16 N dxx 445 -2.095964 16 N dzz Vector 541 Occ=0.000000D+00 E= 6.772007D+01 MO Center= 1.2D+00, -1.4D+00, 4.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.910779 12 N s 43 -6.120102 2 N s 368 4.032288 14 O s 343 -3.948124 13 O s 339 3.682399 13 O s 10 -3.573350 1 O s 372 -3.403073 14 O s 68 -3.320747 3 O s 72 3.317935 3 O s 14 3.171660 1 O s Vector 542 Occ=0.000000D+00 E= 6.784341D+01 MO Center= -9.0D-02, 9.0D-01, 2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.311126 16 N s 314 -5.658966 12 N s 43 -4.069548 2 N s 455 3.938036 17 O s 459 -3.798653 17 O s 484 3.148786 18 O s 343 3.053291 13 O s 488 -3.012772 18 O s 339 -2.971746 13 O s 68 -2.746437 3 O s Vector 543 Occ=0.000000D+00 E= 6.789897D+01 MO Center= -4.5D-01, -1.9D-03, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.729732 2 N s 430 6.756901 16 N s 314 4.185334 12 N s 459 -3.717073 17 O s 14 -3.690265 1 O s 455 3.674568 17 O s 10 3.563714 1 O s 484 2.951124 18 O s 68 2.936144 3 O s 72 -2.850937 3 O s Vector 544 Occ=0.000000D+00 E= 6.824033D+01 MO Center= -2.9D-01, 2.1D+00, 3.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -6.631674 18 O s 397 6.412729 15 O s 484 5.335550 18 O s 430 4.624964 16 N s 223 4.405063 9 C s 393 3.718569 15 O s 389 -3.283424 15 O s 431 -3.198513 16 N px 480 3.156638 18 O s 252 -2.989860 10 C s Vector 545 Occ=0.000000D+00 E= 6.848511D+01 MO Center= 1.9D+00, -8.8D-01, 6.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 7.436763 13 O s 372 -7.335673 14 O s 316 -6.234962 12 N py 368 5.241535 14 O s 339 -5.208734 13 O s 14 -5.081331 1 O s 72 3.980194 3 O s 10 3.529995 1 O s 335 -3.031490 13 O s 364 2.999158 14 O s Vector 546 Occ=0.000000D+00 E= 6.855597D+01 MO Center= -2.2D-01, -2.2D+00, -6.2D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -7.971193 3 O s 14 7.805034 1 O s 44 -5.688558 2 N px 68 5.630775 3 O s 10 -5.409585 1 O s 343 4.994673 13 O s 372 -4.892195 14 O s 316 -4.536278 12 N py 339 -3.394750 13 O s 368 3.309933 14 O s Vector 547 Occ=0.000000D+00 E= 6.879417D+01 MO Center= -8.3D-01, 2.5D+00, 3.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.120115 17 O s 488 -6.656297 18 O s 455 -6.589414 17 O s 484 4.778093 18 O s 397 -4.666565 15 O s 431 -4.497726 16 N px 432 -4.220556 16 N py 451 -3.373389 17 O s 447 3.017244 17 O s 433 -2.815430 16 N pz center of mass -------------- x = 0.04567765 y = 0.00868498 z = 0.05209513 moments of inertia (a.u.) ------------------ 4060.470510080584 6.151313505762 -1056.895097203439 6.151313505762 3651.579964706335 -339.064104212452 -1056.895097203439 -339.064104212452 6386.049210367138 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 -0.299864 -0.910688 -0.910688 1.521511 1 0 1 0 0.298666 -0.598329 -0.598329 1.495324 1 0 0 1 -0.602070 -0.149573 -0.149573 -0.302924 2 2 0 0 -106.849438 -812.366541 -812.366541 1517.883644 2 1 1 0 0.710093 2.906958 2.906958 -5.103823 2 1 0 1 -10.124696 -279.818156 -279.818156 549.511616 2 0 2 0 -107.483032 -916.629334 -916.629334 1725.775635 2 0 1 1 -2.425814 -87.422118 -87.422118 172.418422 2 0 0 2 -75.613534 -223.553534 -223.553534 371.493533 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.004596 -6.938923 -0.155807 0.000082 -0.000046 -0.000008 2 N -2.149285 -4.991998 -0.787457 0.000025 0.000083 -0.000009 3 O -4.321769 -5.036658 -1.683195 -0.000049 0.000040 0.000035 4 C -0.977314 -2.582347 -0.492623 -0.000156 -0.000171 -0.000015 5 C -2.382728 -0.286150 -1.402562 0.000087 0.000126 -0.000254 6 H -4.358601 -0.437481 -0.852195 0.000036 -0.000048 -0.000034 7 C -2.307097 -0.068922 -4.319916 -0.000170 -0.000038 0.000242 8 C -1.287440 2.039441 -0.151229 0.000222 -0.000112 0.000071 9 C 1.195742 2.151063 0.835865 -0.000175 -0.000035 0.000016 10 C 2.609484 -0.140734 0.956529 -0.000169 -0.000057 -0.000120 11 C 1.387822 -2.464393 0.485490 -0.000015 0.000108 0.000148 12 N 5.182148 -0.227195 1.761736 0.000122 -0.000113 0.000078 13 O 6.408901 1.753648 1.920539 0.000031 0.000041 0.000006 14 O 6.120242 -2.333998 2.233715 0.000011 0.000036 -0.000009 15 O 2.117977 4.278033 1.735555 -0.000063 0.000160 -0.000027 16 N -2.813482 4.153114 -0.093890 -0.000051 0.000166 0.000016 17 O -1.978496 6.247899 0.830879 -0.000062 -0.000077 -0.000065 18 O -5.000567 4.055702 -0.943477 0.000027 0.000043 0.000049 19 H -3.180931 -1.723370 -5.175066 0.000045 -0.000001 -0.000023 20 H -0.358621 0.069521 -4.978555 0.000025 -0.000006 -0.000044 21 H -3.336007 1.605367 -4.928947 0.000040 0.000004 -0.000011 22 H 2.379823 -4.180955 0.946883 0.000055 -0.000026 -0.000057 23 H 0.675834 5.531435 1.547235 0.000100 -0.000077 0.000014 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.10 | 189.64 | ---------------------------------------- | WALL | 0.10 | 190.03 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 17 -961.31336350 -1.6D-06 0.00018 0.00004 0.00206 0.00943 23970.5 ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.24101 0.00008 2 Stretch 2 3 1.24374 0.00003 3 Stretch 2 4 1.42651 -0.00010 4 Stretch 4 5 1.50380 0.00002 5 Stretch 4 11 1.35582 0.00003 6 Stretch 5 6 1.08834 -0.00004 7 Stretch 5 7 1.54859 -0.00017 8 Stretch 5 8 1.51292 0.00005 9 Stretch 7 19 1.08862 -0.00001 10 Stretch 7 20 1.09087 0.00004 11 Stretch 7 21 1.08872 -0.00001 12 Stretch 8 9 1.41529 -0.00011 13 Stretch 8 16 1.37990 0.00016 14 Stretch 9 10 1.42638 0.00005 15 Stretch 9 15 1.31594 0.00008 16 Stretch 10 11 1.41140 -0.00006 17 Stretch 10 12 1.42725 0.00018 18 Stretch 11 22 1.07718 0.00004 19 Stretch 12 13 1.23582 0.00005 20 Stretch 12 14 1.24569 -0.00003 21 Stretch 15 23 1.01600 -0.00013 22 Stretch 16 17 1.28977 -0.00011 23 Stretch 16 18 1.24268 -0.00004 24 Bend 1 2 3 122.55077 0.00003 25 Bend 1 2 4 120.02812 -0.00002 26 Bend 2 4 5 118.17980 0.00004 27 Bend 2 4 11 118.96227 0.00001 28 Bend 3 2 4 117.42103 -0.00002 29 Bend 4 5 6 109.26795 -0.00001 30 Bend 4 5 7 111.49423 0.00000 31 Bend 4 5 8 109.12629 -0.00000 32 Bend 4 11 10 122.02927 0.00001 33 Bend 4 11 22 119.83962 0.00000 34 Bend 5 4 11 122.79065 -0.00004 35 Bend 5 7 19 110.10399 0.00002 36 Bend 5 7 20 110.36071 0.00001 37 Bend 5 7 21 110.03474 0.00001 38 Bend 5 8 9 123.44814 0.00001 39 Bend 5 8 16 116.40852 0.00000 40 Bend 6 5 7 107.28135 -0.00001 41 Bend 6 5 8 108.10628 0.00001 42 Bend 7 5 8 111.47199 0.00001 43 Bend 8 9 10 117.90482 0.00001 44 Bend 8 9 15 120.90081 -0.00001 45 Bend 8 16 17 120.29905 0.00001 46 Bend 8 16 18 120.22931 0.00003 47 Bend 9 8 16 120.09350 -0.00002 48 Bend 9 10 11 119.51144 0.00002 49 Bend 9 10 12 122.74543 -0.00000 50 Bend 9 15 23 104.14195 0.00001 51 Bend 10 9 15 121.09909 0.00000 52 Bend 10 11 22 118.12720 -0.00001 53 Bend 10 12 13 119.61489 -0.00001 54 Bend 10 12 14 117.94783 0.00002 55 Bend 11 10 12 117.49689 -0.00002 56 Bend 13 12 14 122.42216 -0.00001 57 Bend 17 16 18 119.47091 -0.00003 58 Bend 19 7 20 108.82564 -0.00002 59 Bend 19 7 21 108.60195 -0.00000 60 Bend 20 7 21 108.87279 -0.00002 61 Torsion 1 2 4 5 177.00898 -0.00003 62 Torsion 1 2 4 11 -0.09219 -0.00002 63 Torsion 2 4 5 6 42.85271 -0.00000 64 Torsion 2 4 5 7 -75.56330 0.00002 65 Torsion 2 4 5 8 160.86657 0.00000 66 Torsion 2 4 11 10 -176.53491 0.00000 67 Torsion 2 4 11 22 2.73173 0.00002 68 Torsion 3 2 4 5 -3.09711 -0.00003 69 Torsion 3 2 4 11 179.80172 -0.00003 70 Torsion 4 5 7 19 60.32414 -0.00002 71 Torsion 4 5 7 20 -59.83246 -0.00001 72 Torsion 4 5 7 21 179.99676 -0.00000 73 Torsion 4 5 8 9 23.26490 0.00001 74 Torsion 4 5 8 16 -159.30639 0.00000 75 Torsion 4 11 10 9 11.34852 0.00000 76 Torsion 4 11 10 12 -174.19441 -0.00000 77 Torsion 5 4 11 10 6.50480 0.00000 78 Torsion 5 4 11 22 -174.22856 0.00002 79 Torsion 5 8 9 10 -8.61938 -0.00000 80 Torsion 5 8 9 15 174.89151 -0.00001 81 Torsion 5 8 16 17 -176.71176 0.00001 82 Torsion 5 8 16 18 2.97494 0.00001 83 Torsion 6 5 4 11 -140.16445 -0.00001 84 Torsion 6 5 7 19 -59.27509 0.00000 85 Torsion 6 5 7 20 -179.43169 0.00001 86 Torsion 6 5 7 21 60.39753 0.00002 87 Torsion 6 5 8 9 142.00613 0.00000 88 Torsion 6 5 8 16 -40.56516 -0.00000 89 Torsion 7 5 4 11 101.41954 0.00002 90 Torsion 7 5 8 9 -100.31841 -0.00000 91 Torsion 7 5 8 16 77.11030 -0.00001 92 Torsion 8 5 4 11 -22.15059 -0.00000 93 Torsion 8 5 7 19 -177.44709 -0.00001 94 Torsion 8 5 7 20 62.39631 -0.00000 95 Torsion 8 5 7 21 -57.77447 0.00001 96 Torsion 8 9 10 11 -10.01470 -0.00001 97 Torsion 8 9 10 12 175.83210 -0.00000 98 Torsion 8 9 15 23 1.34031 0.00001 99 Torsion 9 8 16 17 0.80861 0.00001 100 Torsion 9 8 16 18 -179.50469 0.00001 101 Torsion 9 10 11 22 -167.93017 -0.00001 102 Torsion 9 10 12 13 -13.86104 0.00000 103 Torsion 9 10 12 14 167.51872 0.00000 104 Torsion 10 9 8 16 174.04243 0.00000 105 Torsion 10 9 15 23 -175.03610 -0.00001 106 Torsion 11 10 9 15 166.46709 0.00001 107 Torsion 11 10 12 13 171.87479 0.00000 108 Torsion 11 10 12 14 -6.74545 0.00001 109 Torsion 12 10 9 15 -7.68611 0.00001 110 Torsion 12 10 11 22 6.52691 -0.00002 111 Torsion 15 9 8 16 -2.44668 -0.00001 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.93967E-07 Largest S eigenvalue : 5.55650E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.94D-07 9.95D-07 1.18D-06 1.68D-06 3.89D-06 5.56D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 23981.5 Time prior to 1st pass: 23981.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.3133478599 -2.23D+03 2.89D-05 1.29D-04 24072.0 d= 0,ls=0.0,diis 2 -961.3133641029 -1.62D-05 4.61D-06 1.92D-06 24161.5 d= 0,ls=0.0,diis 3 -961.3133641463 -4.35D-08 2.81D-06 2.31D-06 24253.0 Total DFT energy = -961.313364146346 One electron energy = -3851.795045488690 Coulomb energy = 1742.909292615356 Exchange-Corr. energy = -121.239290543030 Nuclear repulsion energy = 1268.811679270018 Numeric. integr. density = 126.000002076278 Total iterative time = 271.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.906051D+01 MO Center= 1.1D+00, 2.3D+00, 9.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552722 15 O s 389 0.463102 15 O s 397 0.048051 15 O s 223 0.029970 9 C s Vector 2 Occ=2.000000D+00 E=-1.904078D+01 MO Center= -2.3D+00, -2.7D+00, -8.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552702 3 O s 60 0.463230 3 O s 72 -0.059095 3 O s 68 0.045805 3 O s 43 0.039449 2 N s 44 -0.030226 2 N px Vector 3 Occ=2.000000D+00 E=-1.903986D+01 MO Center= -1.0D+00, 3.3D+00, 4.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552718 17 O s 447 0.463194 17 O s 459 -0.060558 17 O s 455 0.047738 17 O s 430 0.045279 16 N s Vector 4 Occ=2.000000D+00 E=-1.903724D+01 MO Center= -5.3D-01, -3.7D+00, -7.9D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552702 1 O s 2 0.463232 1 O s 14 -0.060833 1 O s 10 0.045980 1 O s 43 0.045691 2 N s Vector 5 Occ=2.000000D+00 E=-1.903679D+01 MO Center= -2.6D+00, 2.1D+00, -5.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552707 18 O s 476 0.463214 18 O s 488 -0.060135 18 O s 484 0.046835 18 O s 430 0.043678 16 N s 431 -0.028890 16 N px Vector 6 Occ=2.000000D+00 E=-1.903388D+01 MO Center= 3.4D+00, 9.3D-01, 1.0D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552695 13 O s 331 0.463241 13 O s 343 -0.059925 13 O s 339 0.045128 13 O s 314 0.042367 12 N s 316 0.033031 12 N py Vector 7 Occ=2.000000D+00 E=-1.903168D+01 MO Center= 3.2D+00, -1.2D+00, 1.2D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552698 14 O s 360 0.463240 14 O s 372 -0.057141 14 O s 368 0.045224 14 O s 314 0.041897 12 N s 316 -0.030266 12 N py Vector 8 Occ=2.000000D+00 E=-1.443407D+01 MO Center= -1.1D+00, -2.6D+00, -4.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559278 2 N s 31 0.457657 2 N s 39 0.054307 2 N s Vector 9 Occ=2.000000D+00 E=-1.443280D+01 MO Center= 2.7D+00, -1.2D-01, 9.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559283 12 N s 302 0.457663 12 N s 310 0.052100 12 N s Vector 10 Occ=2.000000D+00 E=-1.442947D+01 MO Center= -1.5D+00, 2.2D+00, -5.0D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559285 16 N s 418 0.457626 16 N s 426 0.054970 16 N s Vector 11 Occ=2.000000D+00 E=-1.018304D+01 MO Center= 6.3D-01, 1.1D+00, 4.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565316 9 C s 215 0.452709 9 C s 219 0.038556 9 C s 223 0.033168 9 C s Vector 12 Occ=2.000000D+00 E=-1.012284D+01 MO Center= 1.4D+00, -7.5D-02, 5.1D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.565164 10 C s 244 0.452386 10 C s 252 0.059780 10 C s 248 0.033615 10 C s 314 -0.030963 12 N s Vector 13 Occ=2.000000D+00 E=-1.012209D+01 MO Center= -6.8D-01, 1.1D+00, -8.0D-02, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565211 8 C s 186 0.452420 8 C s 194 0.059349 8 C s 190 0.031352 8 C s Vector 14 Occ=2.000000D+00 E=-1.011963D+01 MO Center= -5.2D-01, -1.4D+00, -2.6D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565054 4 C s 89 0.452306 4 C s 97 0.063622 4 C s 43 -0.032283 2 N s 93 0.031474 4 C s Vector 15 Occ=2.000000D+00 E=-1.010469D+01 MO Center= 7.3D-01, -1.3D+00, 2.6D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564915 11 C s 273 0.452419 11 C s 277 0.041104 11 C s 281 0.031742 11 C s Vector 16 Occ=2.000000D+00 E=-1.010362D+01 MO Center= -1.3D+00, -1.5D-01, -7.4D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565305 5 C s 118 0.452491 5 C s 126 0.038689 5 C s 122 0.036857 5 C s 165 -0.025574 7 C s Vector 17 Occ=2.000000D+00 E=-1.006742D+01 MO Center= -1.2D+00, -3.6D-02, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565200 7 C s 157 0.452923 7 C s 165 0.064597 7 C s 161 0.031089 7 C s 169 0.028194 7 C s Vector 18 Occ=2.000000D+00 E=-1.103596D+00 MO Center= -1.3D+00, -2.9D+00, -4.5D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.393016 2 N s 64 0.265063 3 O s 6 0.261390 1 O s 10 0.157846 1 O s 39 0.156738 2 N s 68 0.155948 3 O s 31 -0.139794 2 N s 43 0.106324 2 N s 30 -0.092524 2 N s 60 -0.091042 3 O s Vector 19 Occ=2.000000D+00 E=-1.100504D+00 MO Center= 3.0D+00, -1.0D-01, 1.0D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.391908 12 N s 335 0.268108 13 O s 364 0.255160 14 O s 310 0.163677 12 N s 339 0.155995 13 O s 368 0.151631 14 O s 302 -0.139783 12 N s 314 0.099563 12 N s 301 -0.092528 12 N s 331 -0.091996 13 O s Vector 20 Occ=2.000000D+00 E=-1.094343D+00 MO Center= -1.6D+00, 2.4D+00, -5.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.387577 16 N s 480 0.274823 18 O s 451 0.243693 17 O s 484 0.170727 18 O s 426 0.165868 16 N s 455 0.141303 17 O s 418 -0.137806 16 N s 430 0.116020 16 N s 476 -0.094887 18 O s 417 -0.091075 16 N s Vector 21 Occ=2.000000D+00 E=-9.854612D-01 MO Center= 7.6D-01, 2.1D+00, 7.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.476808 15 O s 397 0.333205 15 O s 389 -0.162483 15 O s 219 0.159548 9 C s 223 0.150288 9 C s 388 -0.105232 15 O s 480 -0.102465 18 O s 252 -0.095933 10 C s 225 -0.094891 9 C py 484 -0.077547 18 O s Vector 22 Occ=2.000000D+00 E=-9.282969D-01 MO Center= -1.3D+00, -3.0D+00, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.357237 1 O s 64 -0.355413 3 O s 10 0.269767 1 O s 68 -0.268143 3 O s 36 0.165598 2 N px 2 -0.122475 1 O s 60 0.121691 3 O s 32 0.115519 2 N px 37 -0.096177 2 N py 1 -0.079313 1 O s Vector 23 Occ=2.000000D+00 E=-9.235016D-01 MO Center= 3.0D+00, -1.1D-01, 1.0D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 364 -0.355283 14 O s 335 0.350063 13 O s 368 -0.263071 14 O s 339 0.256373 13 O s 308 0.204142 12 N py 304 0.142818 12 N py 360 0.121555 14 O s 331 -0.119528 13 O s 359 0.078718 14 O s 330 -0.077427 13 O s Vector 24 Occ=2.000000D+00 E=-9.149827D-01 MO Center= -1.4D+00, 2.5D+00, 8.2D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.376140 17 O s 480 -0.319773 18 O s 455 0.283565 17 O s 484 -0.247285 18 O s 423 0.138592 16 N px 447 -0.128200 17 O s 393 -0.119061 15 O s 476 0.109574 18 O s 424 0.101401 16 N py 419 0.096016 16 N px Vector 25 Occ=2.000000D+00 E=-7.903751D-01 MO Center= -6.0D-02, -1.9D-01, -3.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.221650 4 C s 248 0.196459 10 C s 277 0.197428 11 C s 190 0.195377 8 C s 122 0.175289 5 C s 219 0.133791 9 C s 393 -0.102565 15 O s 89 -0.081584 4 C s 252 0.078601 10 C s 397 -0.078446 15 O s Vector 26 Occ=2.000000D+00 E=-7.338821D-01 MO Center= -1.5D-01, 7.0D-01, 9.1D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.261302 8 C s 248 -0.199106 10 C s 430 -0.170243 16 N s 277 -0.163372 11 C s 422 0.141966 16 N s 480 -0.137572 18 O s 451 -0.134983 17 O s 424 -0.124869 16 N py 484 -0.117762 18 O s 194 0.113251 8 C s Vector 27 Occ=2.000000D+00 E=-7.211069D-01 MO Center= 1.5D-01, -7.1D-01, 2.9D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.253284 4 C s 248 -0.211596 10 C s 43 -0.155950 2 N s 219 -0.148092 9 C s 314 0.126566 12 N s 37 0.123750 2 N py 252 -0.122832 10 C s 35 0.119195 2 N s 64 -0.118656 3 O s 6 -0.109180 1 O s Vector 28 Occ=2.000000D+00 E=-6.524721D-01 MO Center= -1.0D+00, -1.2D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.292770 7 C s 122 0.240998 5 C s 422 -0.136088 16 N s 169 0.124816 7 C s 43 0.120452 2 N s 430 0.116479 16 N s 35 -0.114098 2 N s 451 0.109809 17 O s 157 -0.106761 7 C s 6 0.099238 1 O s Vector 29 Occ=2.000000D+00 E=-6.195871D-01 MO Center= 8.0D-01, -1.3D-01, 3.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.221896 12 N s 219 -0.173987 9 C s 307 -0.149236 12 N px 335 -0.145544 13 O s 364 -0.145718 14 O s 249 0.144116 10 C px 277 -0.142563 11 C s 368 -0.134245 14 O s 35 0.133171 2 N s 339 -0.128855 13 O s Vector 30 Occ=2.000000D+00 E=-5.963366D-01 MO Center= 2.0D-01, -2.5D-01, 1.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 -0.284434 11 C s 219 0.279616 9 C s 35 0.168434 2 N s 250 0.124684 10 C py 64 -0.123917 3 O s 393 -0.115362 15 O s 68 -0.112843 3 O s 273 0.103086 11 C s 223 0.096362 9 C s 94 -0.095049 4 C px Vector 31 Occ=2.000000D+00 E=-5.517736D-01 MO Center= -7.5D-01, 1.4D-01, -1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.306285 7 C s 122 -0.207271 5 C s 422 0.115332 16 N s 157 -0.107562 7 C s 165 0.100092 7 C s 219 0.098051 9 C s 306 -0.098492 12 N s 126 -0.093839 5 C s 125 -0.093171 5 C pz 455 -0.093289 17 O s Vector 32 Occ=2.000000D+00 E=-5.105710D-01 MO Center= -3.4D-01, 1.4D+00, 1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.201665 16 N s 480 -0.171262 18 O s 484 -0.168130 18 O s 395 -0.149963 15 O py 190 -0.146325 8 C s 220 0.145454 9 C px 194 -0.127514 8 C s 455 -0.125619 17 O s 426 0.124411 16 N s 122 0.115443 5 C s Vector 33 Occ=2.000000D+00 E=-4.784817D-01 MO Center= 6.8D-01, -5.8D-01, 2.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.219456 12 N s 35 -0.182886 2 N s 339 -0.182677 13 O s 248 -0.178351 10 C s 335 -0.171975 13 O s 68 0.170933 3 O s 64 0.158691 3 O s 368 -0.155808 14 O s 364 -0.147737 14 O s 93 0.142297 4 C s Vector 34 Occ=2.000000D+00 E=-4.522247D-01 MO Center= -3.2D-01, -2.7D-01, 6.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.158415 3 O s 64 0.136927 3 O s 451 0.136854 17 O s 455 0.137437 17 O s 169 -0.129173 7 C s 10 0.128477 1 O s 484 0.125021 18 O s 35 -0.124099 2 N s 368 0.123369 14 O s 422 -0.118590 16 N s Vector 35 Occ=2.000000D+00 E=-4.409338D-01 MO Center= -6.1D-02, -2.5D-01, 1.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 395 0.182685 15 O py 10 0.179614 1 O s 6 0.166329 1 O s 399 0.128479 15 O py 391 0.125760 15 O py 37 0.124862 2 N py 277 -0.124259 11 C s 451 -0.123401 17 O s 455 -0.112218 17 O s 248 0.108320 10 C s Vector 36 Occ=2.000000D+00 E=-4.332152D-01 MO Center= 6.4D-01, 7.4D-01, 3.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 0.142378 13 O s 424 0.134515 16 N py 221 0.133122 9 C py 335 0.128392 13 O s 430 0.126063 16 N s 455 -0.122942 17 O s 250 -0.119175 10 C py 220 -0.110533 9 C px 278 0.106256 11 C px 451 -0.105040 17 O s Vector 37 Occ=2.000000D+00 E=-4.217854D-01 MO Center= -2.3D-01, -8.6D-02, 3.1D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.240105 7 C s 425 -0.177586 16 N pz 130 -0.151314 5 C s 38 -0.145871 2 N pz 126 0.143891 5 C s 309 -0.135189 12 N pz 43 0.127632 2 N s 133 0.123967 5 C pz 430 0.118675 16 N s 421 -0.116517 16 N pz Vector 38 Occ=2.000000D+00 E=-4.172245D-01 MO Center= -1.2D+00, -9.8D-01, -3.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.250758 2 N pz 34 0.164628 2 N pz 42 0.159355 2 N pz 425 -0.152599 16 N pz 9 0.128661 1 O pz 67 0.106768 3 O pz 421 -0.100192 16 N pz 429 -0.098797 16 N pz 13 0.096176 1 O pz 65 -0.092595 3 O px Vector 39 Occ=2.000000D+00 E=-4.122982D-01 MO Center= 2.0D+00, -3.2D-01, 7.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.199266 12 N px 309 -0.184833 12 N pz 303 0.131996 12 N px 313 -0.132589 12 N pz 367 -0.125526 14 O pz 368 -0.123497 14 O s 305 -0.120947 12 N pz 364 -0.106224 14 O s 338 -0.104100 13 O pz 366 0.096533 14 O py Vector 40 Occ=2.000000D+00 E=-4.107207D-01 MO Center= 7.2D-01, -5.4D-02, 3.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 0.201852 12 N pz 425 -0.165049 16 N pz 368 -0.134232 14 O s 305 0.132495 12 N pz 313 0.121963 12 N pz 364 -0.113759 14 O s 429 -0.109521 16 N pz 421 -0.108382 16 N pz 169 0.107246 7 C s 126 0.105394 5 C s Vector 41 Occ=2.000000D+00 E=-4.056136D-01 MO Center= -1.3D+00, -1.9D-01, -3.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 0.183390 18 O s 423 0.177455 16 N px 36 -0.161665 2 N px 480 0.154185 18 O s 68 -0.150377 3 O s 64 -0.123259 3 O s 481 -0.118733 18 O px 419 0.117331 16 N px 93 0.114672 4 C s 32 -0.106333 2 N px Vector 42 Occ=2.000000D+00 E=-3.935732D-01 MO Center= -1.4D+00, -3.3D-01, -3.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.174190 1 O s 484 -0.172016 18 O s 68 -0.160875 3 O s 36 -0.154855 2 N px 423 -0.155043 16 N px 169 0.146650 7 C s 8 -0.140711 1 O py 481 0.134683 18 O px 455 0.133610 17 O s 65 0.131499 3 O px Vector 43 Occ=2.000000D+00 E=-3.903313D-01 MO Center= 2.2D+00, -1.1D-01, 7.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -0.243806 13 O s 308 0.224024 12 N py 335 -0.190508 13 O s 368 0.184202 14 O s 337 -0.162640 13 O py 316 -0.158095 12 N py 304 0.145845 12 N py 364 0.137501 14 O s 336 -0.133787 13 O px 366 -0.127263 14 O py Vector 44 Occ=2.000000D+00 E=-3.717545D-01 MO Center= -5.6D-01, 6.7D-01, -1.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.143125 15 O px 481 -0.135533 18 O px 397 0.134515 15 O s 124 0.127953 5 C py 484 0.126040 18 O s 393 0.120747 15 O s 430 0.113743 16 N s 398 0.109779 15 O px 190 0.105716 8 C s 10 0.102905 1 O s Vector 45 Occ=2.000000D+00 E=-3.449047D-01 MO Center= -3.1D-01, -2.7D-01, -6.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 0.144925 7 C px 123 0.138224 5 C px 278 0.124334 11 C px 250 -0.118296 10 C py 158 0.104116 7 C px 147 -0.103341 6 H s 515 0.100639 20 H s 119 0.097217 5 C px 279 0.094271 11 C py 94 -0.091088 4 C px Vector 46 Occ=2.000000D+00 E=-3.284530D-01 MO Center= 1.4D-01, 3.2D-01, -1.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.132694 11 C py 396 0.127176 15 O pz 222 0.125945 9 C pz 250 -0.123282 10 C py 125 0.117903 5 C pz 400 0.112632 15 O pz 164 -0.110312 7 C pz 169 -0.110617 7 C s 395 -0.099964 15 O py 275 0.094859 11 C py Vector 47 Occ=2.000000D+00 E=-3.199591D-01 MO Center= 1.4D-01, 4.6D-01, -2.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.203450 15 O pz 400 0.169614 15 O pz 392 0.139501 15 O pz 163 -0.133898 7 C py 279 -0.123473 11 C py 221 -0.103933 9 C py 525 -0.102019 21 H s 535 0.098015 22 H s 159 -0.096414 7 C py 222 0.091439 9 C pz Vector 48 Occ=2.000000D+00 E=-3.122811D-01 MO Center= 1.6D-02, 1.0D+00, -3.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.215403 15 O px 398 0.172632 15 O px 390 0.148945 15 O px 505 0.134951 19 H s 222 -0.131848 9 C pz 397 0.128804 15 O s 164 -0.122293 7 C pz 396 -0.113655 15 O pz 400 -0.102809 15 O pz 125 0.101270 5 C pz Vector 49 Occ=2.000000D+00 E=-2.893949D-01 MO Center= -4.7D-01, 2.5D-01, -8.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.203010 7 C s 125 0.190014 5 C pz 164 -0.162016 7 C pz 515 0.151030 20 H s 430 -0.142744 16 N s 396 -0.131627 15 O pz 121 0.126705 5 C pz 162 0.126891 7 C px 130 0.117906 5 C s 168 -0.117423 7 C pz Vector 50 Occ=2.000000D+00 E=-2.710412D-01 MO Center= -8.4D-01, 5.7D-02, -1.2D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.191553 7 C py 525 0.164496 21 H s 124 -0.156512 5 C py 167 0.140792 7 C py 159 0.138395 7 C py 505 -0.132859 19 H s 128 -0.126699 5 C py 394 0.119918 15 O px 524 0.118822 21 H s 120 -0.105159 5 C py Vector 51 Occ=2.000000D+00 E=-2.566279D-01 MO Center= -8.0D-01, 1.8D-01, -9.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.193739 5 C px 162 -0.162255 7 C px 127 0.148051 5 C px 147 -0.148226 6 H s 515 -0.145051 20 H s 119 0.133033 5 C px 158 -0.116854 7 C px 166 -0.116491 7 C px 146 -0.113337 6 H s 514 -0.103829 20 H s Vector 52 Occ=2.000000D+00 E=-2.264694D-01 MO Center= 5.2D-01, -4.3D-01, 1.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.209044 11 C pz 251 0.170259 10 C pz 284 0.151520 11 C pz 169 -0.143314 7 C s 255 0.140714 10 C pz 276 0.137357 11 C pz 96 0.128155 4 C pz 396 -0.127729 15 O pz 400 -0.119031 15 O pz 247 0.111248 10 C pz Vector 53 Occ=2.000000D+00 E=-2.115981D-01 MO Center= -1.7D-01, 9.0D-01, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.221305 16 N s 452 -0.181336 17 O px 456 -0.170494 17 O px 169 0.163077 7 C s 336 0.151897 13 O px 453 0.151842 17 O py 482 0.151102 18 O py 486 0.141200 18 O py 457 0.137808 17 O py 340 0.136658 13 O px Vector 54 Occ=2.000000D+00 E=-2.020665D-01 MO Center= -1.4D+00, -1.1D+00, -3.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.252351 2 N s 66 -0.232478 3 O py 70 -0.219480 3 O py 8 -0.176421 1 O py 62 -0.163499 3 O py 430 -0.157385 16 N s 12 -0.153211 1 O py 482 -0.150427 18 O py 103 0.139573 4 C py 486 -0.140150 18 O py Vector 55 Occ=2.000000D+00 E=-2.009092D-01 MO Center= -1.6D+00, 1.8D+00, -6.5D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.271144 17 O pz 458 0.256765 17 O pz 483 -0.240772 18 O pz 487 -0.220211 18 O pz 450 0.186955 17 O pz 479 -0.165853 18 O pz 453 -0.107005 17 O py 133 -0.105604 5 C pz 481 0.100497 18 O px 457 -0.097945 17 O py Vector 56 Occ=2.000000D+00 E=-1.983212D-01 MO Center= -1.2D+00, -2.8D+00, -4.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.283277 1 O pz 67 -0.268433 3 O pz 13 0.259802 1 O pz 71 -0.248176 3 O pz 5 0.195018 1 O pz 63 -0.184632 3 O pz 65 0.126366 3 O px 69 0.114668 3 O px 7 -0.093742 1 O px 61 0.087632 3 O px Vector 57 Occ=2.000000D+00 E=-1.933455D-01 MO Center= 2.7D+00, -1.8D-01, 9.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 0.250315 14 O px 338 0.245624 13 O pz 314 0.235229 12 N s 369 0.232243 14 O px 342 0.223842 13 O pz 367 -0.183182 14 O pz 361 0.174969 14 O px 334 0.169651 13 O pz 371 -0.168822 14 O pz 257 -0.166710 10 C px Vector 58 Occ=2.000000D+00 E=-1.918945D-01 MO Center= 2.1D+00, 1.4D-01, 8.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 367 0.248308 14 O pz 371 0.228959 14 O pz 336 0.185051 13 O px 363 0.171854 14 O pz 340 0.161758 13 O px 252 0.158092 10 C s 338 -0.148291 13 O pz 482 -0.147480 18 O py 430 -0.144073 16 N s 365 0.142849 14 O px Vector 59 Occ=2.000000D+00 E=-1.824741D-01 MO Center= -8.3D-01, 1.8D+00, 1.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.289729 18 O py 486 0.274825 18 O py 452 0.228794 17 O px 456 0.211367 17 O px 478 0.201507 18 O py 488 -0.174541 18 O s 448 0.158922 17 O px 132 -0.151323 5 C py 431 -0.142641 16 N px 430 0.116128 16 N s Vector 60 Occ=2.000000D+00 E=-1.782995D-01 MO Center= -1.3D+00, -2.8D+00, -4.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.302894 3 O py 70 0.289808 3 O py 7 -0.267213 1 O px 11 -0.242734 1 O px 62 0.210439 3 O py 72 0.196334 3 O s 3 -0.187299 1 O px 44 0.184386 2 N px 14 -0.145697 1 O s 287 0.128314 11 C py Vector 61 Occ=2.000000D+00 E=-1.679913D-01 MO Center= 2.4D+00, 4.7D-01, 8.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.230554 13 O px 340 0.223584 13 O px 337 -0.213484 13 O py 365 -0.189847 14 O px 369 -0.190000 14 O px 341 -0.184456 13 O py 366 -0.177387 14 O py 316 0.166144 12 N py 332 0.158236 13 O px 333 -0.150967 13 O py Vector 62 Occ=2.000000D+00 E=-1.572969D-01 MO Center= -2.7D-01, 7.4D-01, 1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.197594 8 C pz 396 -0.185926 15 O pz 400 -0.181328 15 O pz 197 0.165141 8 C pz 201 0.139097 8 C pz 96 -0.130167 4 C pz 189 0.129761 8 C pz 392 -0.127294 15 O pz 222 0.120655 9 C pz 483 -0.120067 18 O pz Vector 63 Occ=2.000000D+00 E=-1.061992D-01 MO Center= 3.2D-02, -6.0D-02, 2.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 255 0.210750 10 C pz 251 0.205146 10 C pz 96 -0.172590 4 C pz 100 -0.172026 4 C pz 197 -0.162769 8 C pz 193 -0.156724 8 C pz 247 0.134664 10 C pz 259 0.115888 10 C pz 92 -0.112930 4 C pz 487 0.109041 18 O pz Vector 64 Occ=0.000000D+00 E= 8.702180D-03 MO Center= -5.3D-01, -1.0D+00, -8.0D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.237941 2 N pz 288 -0.231797 11 C pz 507 0.219652 19 H s 38 0.211626 2 N pz 284 -0.211779 11 C pz 43 0.206461 2 N s 71 -0.181122 3 O pz 131 -0.179718 5 C px 280 -0.177904 11 C pz 13 -0.166710 1 O pz Vector 65 Occ=0.000000D+00 E= 1.915056D-02 MO Center= 8.9D-01, 6.0D-01, 4.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 313 0.254427 12 N pz 309 0.223611 12 N pz 126 0.219439 5 C s 429 0.210012 16 N pz 149 -0.196690 6 H s 342 -0.186962 13 O pz 425 0.184491 16 N pz 226 -0.179920 9 C pz 371 -0.178323 14 O pz 338 -0.171071 13 O pz Vector 66 Occ=0.000000D+00 E= 7.420429D-02 MO Center= 1.5D-01, -1.2D-01, -4.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.012021 7 C s 130 -1.205222 5 C s 133 0.924803 5 C pz 527 -0.798859 21 H s 507 -0.792828 19 H s 172 0.469088 7 C pz 259 -0.403673 10 C pz 517 -0.390629 20 H s 165 0.380072 7 C s 200 0.373019 8 C py Vector 67 Occ=0.000000D+00 E= 8.942454D-02 MO Center= -4.5D-01, 3.1D-02, -2.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.820479 7 C s 133 4.377446 5 C pz 130 -3.869668 5 C s 517 -2.393363 20 H s 199 1.995281 8 C px 102 1.860697 4 C px 172 1.859497 7 C pz 131 -1.818211 5 C px 430 1.758449 16 N s 43 1.543077 2 N s Vector 68 Occ=0.000000D+00 E= 1.075808D-01 MO Center= -5.2D-01, 9.3D-01, -2.8D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.371652 7 C s 130 -4.301133 5 C s 149 2.742573 6 H s 314 -2.671993 12 N s 133 2.486532 5 C pz 200 2.493149 8 C py 131 2.254261 5 C px 229 -2.241398 9 C py 547 2.044617 23 H s 257 1.803600 10 C px Vector 69 Occ=0.000000D+00 E= 1.130220D-01 MO Center= 5.6D-01, -4.6D-01, -5.7D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.698545 22 H s 287 5.312988 11 C py 229 3.331897 9 C py 103 -3.269499 4 C py 43 -2.454023 2 N s 286 -2.414246 11 C px 547 -2.315750 23 H s 527 -2.276537 21 H s 132 2.179947 5 C py 258 -2.146694 10 C py Vector 70 Occ=0.000000D+00 E= 1.142646D-01 MO Center= -1.6D+00, -2.7D-02, -1.4D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.563877 6 H s 131 3.154386 5 C px 517 -2.683169 20 H s 130 -2.263024 5 C s 430 2.070852 16 N s 169 1.749833 7 C s 507 1.624794 19 H s 256 -1.480586 10 C s 527 1.432635 21 H s 43 1.423384 2 N s Vector 71 Occ=0.000000D+00 E= 1.289608D-01 MO Center= -4.7D-01, -3.6D-01, -6.4D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.505748 7 C s 430 1.227432 16 N s 130 -1.186177 5 C s 104 1.103287 4 C pz 314 0.954484 12 N s 199 0.837772 8 C px 43 0.732827 2 N s 286 0.718455 11 C px 257 -0.680456 10 C px 288 -0.683004 11 C pz Vector 72 Occ=0.000000D+00 E= 1.330169D-01 MO Center= -1.3D+00, 4.5D-01, -2.0D+00, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 5.121043 19 H s 527 -2.855331 21 H s 547 2.334279 23 H s 149 -2.091534 6 H s 171 1.908128 7 C py 131 -1.832001 5 C px 169 -1.799311 7 C s 517 -1.755157 20 H s 229 -1.521204 9 C py 199 -1.244031 8 C px Vector 73 Occ=0.000000D+00 E= 1.343413D-01 MO Center= -3.9D-02, -4.9D-01, -9.0D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.219570 22 H s 131 -4.387152 5 C px 527 4.254028 21 H s 517 -4.120367 20 H s 149 -3.338646 6 H s 287 2.770800 11 C py 170 2.390474 7 C px 286 -2.314453 11 C px 430 2.192057 16 N s 43 1.997566 2 N s Vector 74 Occ=0.000000D+00 E= 1.507015D-01 MO Center= 7.7D-01, -2.6D-01, 7.0D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.770735 10 C px 169 8.090991 7 C s 199 6.652445 8 C px 102 6.371173 4 C px 43 6.185152 2 N s 430 5.985986 16 N s 314 -5.661471 12 N s 130 -4.778719 5 C s 103 4.324727 4 C py 133 3.390476 5 C pz Vector 75 Occ=0.000000D+00 E= 1.559552D-01 MO Center= -8.8D-01, 2.7D-01, -6.3D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.688052 7 C s 130 -7.532972 5 C s 430 7.133069 16 N s 43 6.982751 2 N s 102 4.702552 4 C px 199 4.140948 8 C px 133 4.070989 5 C pz 256 -3.676506 10 C s 101 -3.406501 4 C s 198 -3.319002 8 C s Vector 76 Occ=0.000000D+00 E= 1.616493D-01 MO Center= -4.8D-01, 8.1D-02, -2.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.969587 7 C s 133 12.695255 5 C pz 130 -11.500520 5 C s 172 8.260132 7 C pz 199 6.061931 8 C px 102 6.019363 4 C px 131 -5.725433 5 C px 149 -4.973810 6 H s 430 4.641888 16 N s 43 4.481821 2 N s Vector 77 Occ=0.000000D+00 E= 1.711807D-01 MO Center= -4.4D-01, -1.6D-01, -9.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 5.324031 5 C py 171 -3.770086 7 C py 314 -2.563985 12 N s 527 2.462876 21 H s 257 2.175965 10 C px 14 2.164731 1 O s 229 -2.141399 9 C py 102 2.086653 4 C px 45 2.069001 2 N py 133 1.935804 5 C pz Vector 78 Occ=0.000000D+00 E= 1.730391D-01 MO Center= -6.6D-01, -2.8D-02, -1.9D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.759034 8 C py 430 -7.065850 16 N s 103 6.654774 4 C py 43 4.827550 2 N s 527 -4.529665 21 H s 132 -4.187724 5 C py 199 -3.938304 8 C px 507 3.954097 19 H s 537 3.627097 22 H s 171 3.307504 7 C py Vector 79 Occ=0.000000D+00 E= 1.875399D-01 MO Center= 2.8D-01, 2.1D-01, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.090452 7 C s 229 -4.073357 9 C py 537 -3.125469 22 H s 200 2.965679 8 C py 430 -2.618586 16 N s 43 -2.170445 2 N s 401 2.091318 15 O s 256 1.789881 10 C s 287 -1.740795 11 C py 133 1.594572 5 C pz Vector 80 Occ=0.000000D+00 E= 1.883690D-01 MO Center= 5.8D-01, -2.1D-01, -6.7D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.260906 7 C s 130 -8.156235 5 C s 133 6.486579 5 C pz 199 4.501073 8 C px 102 3.829786 4 C px 430 3.698773 16 N s 172 3.513992 7 C pz 198 -3.435271 8 C s 101 -3.361910 4 C s 256 -3.253332 10 C s Vector 81 Occ=0.000000D+00 E= 2.003637D-01 MO Center= 4.1D-01, 6.7D-01, -6.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.972491 12 N s 132 5.161353 5 C py 257 -5.078109 10 C px 229 4.631489 9 C py 169 4.042943 7 C s 103 -3.660956 4 C py 287 3.612973 11 C py 343 -3.561116 13 O s 228 3.430883 9 C px 537 2.836310 22 H s Vector 82 Occ=0.000000D+00 E= 2.037081D-01 MO Center= 1.4D-02, -1.4D-01, 4.6D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.382176 2 N s 169 -5.966409 7 C s 103 3.225222 4 C py 230 3.017099 9 C pz 14 -2.961486 1 O s 132 2.734325 5 C py 102 2.539477 4 C px 517 2.433427 20 H s 72 -2.258947 3 O s 287 -2.261705 11 C py Vector 83 Occ=0.000000D+00 E= 2.079208D-01 MO Center= -6.7D-01, 3.7D-02, -4.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.709656 7 C s 132 -3.791306 5 C py 133 3.085390 5 C pz 287 -2.997940 11 C py 43 2.927286 2 N s 259 -2.833230 10 C pz 527 -2.746216 21 H s 200 2.701526 8 C py 430 -2.661749 16 N s 229 -2.566085 9 C py Vector 84 Occ=0.000000D+00 E= 2.090017D-01 MO Center= 1.1D-01, -3.2D-01, -4.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.947028 7 C s 314 7.680478 12 N s 133 5.298903 5 C pz 257 -5.290856 10 C px 131 -4.276017 5 C px 130 -4.210400 5 C s 43 2.767534 2 N s 517 -2.504104 20 H s 170 2.447060 7 C px 228 2.446987 9 C px Vector 85 Occ=0.000000D+00 E= 2.179913D-01 MO Center= -1.9D-01, -7.0D-01, -2.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.959202 7 C s 130 -7.053694 5 C s 199 5.511880 8 C px 287 4.684978 11 C py 537 4.325646 22 H s 149 4.089751 6 H s 257 3.919860 10 C px 430 3.745181 16 N s 133 3.476951 5 C pz 314 -3.267478 12 N s Vector 86 Occ=0.000000D+00 E= 2.202759D-01 MO Center= -7.3D-01, -2.4D-01, -3.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 5.377875 5 C px 430 -5.014274 16 N s 287 -4.716178 11 C py 201 3.915904 8 C pz 286 3.899329 11 C px 149 3.301595 6 H s 537 -3.235236 22 H s 133 -3.149219 5 C pz 507 3.101836 19 H s 169 -3.053533 7 C s Vector 87 Occ=0.000000D+00 E= 2.265057D-01 MO Center= -5.6D-01, 2.8D-01, -5.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.259653 7 C s 130 -10.775580 5 C s 172 5.509862 7 C pz 133 5.186427 5 C pz 131 4.819339 5 C px 198 -4.250105 8 C s 101 -3.751580 4 C s 227 -3.707904 9 C s 285 -3.700690 11 C s 102 3.637551 4 C px Vector 88 Occ=0.000000D+00 E= 2.278179D-01 MO Center= -1.4D-01, -5.9D-01, -5.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 -6.407421 11 C py 43 6.236956 2 N s 537 -5.979245 22 H s 169 5.709135 7 C s 286 5.340314 11 C px 131 4.747782 5 C px 149 4.714186 6 H s 103 4.325500 4 C py 104 3.148645 4 C pz 257 -2.822887 10 C px Vector 89 Occ=0.000000D+00 E= 2.353873D-01 MO Center= 1.4D-01, -5.1D-01, 1.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.323114 12 N s 229 6.556290 9 C py 257 -5.344164 10 C px 259 -5.328032 10 C pz 430 5.057605 16 N s 102 -5.000962 4 C px 169 -4.748653 7 C s 200 -4.025864 8 C py 488 -3.678085 18 O s 372 -3.655376 14 O s Vector 90 Occ=0.000000D+00 E= 2.434430D-01 MO Center= 4.5D-01, 1.4D-01, -5.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.926931 7 C s 200 8.812838 8 C py 133 7.808607 5 C pz 430 -5.346144 16 N s 130 -5.280405 5 C s 229 -5.250473 9 C py 201 -4.627979 8 C pz 517 4.065386 20 H s 258 3.706028 10 C py 170 -3.500627 7 C px Vector 91 Occ=0.000000D+00 E= 2.456026D-01 MO Center= -1.8D-01, 5.4D-01, -4.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.638830 7 C s 201 5.382334 8 C pz 131 4.932077 5 C px 230 -4.854182 9 C pz 314 4.648762 12 N s 259 4.305224 10 C pz 488 4.277663 18 O s 430 -4.138353 16 N s 517 4.119408 20 H s 507 -3.928960 19 H s Vector 92 Occ=0.000000D+00 E= 2.468693D-01 MO Center= 2.6D-01, 3.6D-01, -3.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.439997 2 N s 314 6.508752 12 N s 131 -5.325083 5 C px 170 4.496970 7 C px 430 4.450192 16 N s 102 4.421517 4 C px 517 -4.112354 20 H s 200 -3.822528 8 C py 201 3.745018 8 C pz 507 3.496043 19 H s Vector 93 Occ=0.000000D+00 E= 2.514472D-01 MO Center= -8.9D-01, -2.8D-01, -1.1D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.945752 7 C s 130 -7.295379 5 C s 527 6.857179 21 H s 133 6.226527 5 C pz 14 -5.646480 1 O s 43 5.286457 2 N s 171 -4.952696 7 C py 72 4.750762 3 O s 172 4.757515 7 C pz 104 4.645952 4 C pz Vector 94 Occ=0.000000D+00 E= 2.536277D-01 MO Center= 3.3D-01, 3.9D-01, -2.4D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.990312 16 N s 316 7.494649 12 N py 343 -6.868274 13 O s 229 6.521522 9 C py 258 -6.094233 10 C py 459 -6.000512 17 O s 200 -5.803920 8 C py 287 5.655911 11 C py 133 -5.037088 5 C pz 372 4.972560 14 O s Vector 95 Occ=0.000000D+00 E= 2.567216D-01 MO Center= -3.3D-01, 1.1D-01, 1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.599162 7 C s 257 8.373011 10 C px 133 8.285199 5 C pz 199 7.660490 8 C px 43 -6.551983 2 N s 103 -5.957751 4 C py 229 5.574588 9 C py 314 -5.188036 12 N s 149 5.075798 6 H s 130 -4.877189 5 C s Vector 96 Occ=0.000000D+00 E= 2.608296D-01 MO Center= 5.7D-01, -7.2D-01, -3.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.673146 12 N s 169 -8.333619 7 C s 537 -6.364582 22 H s 287 -5.682880 11 C py 430 5.396584 16 N s 200 -4.199121 8 C py 488 -4.206816 18 O s 199 3.896188 8 C px 228 -3.743434 9 C px 372 -3.543838 14 O s Vector 97 Occ=0.000000D+00 E= 2.641882D-01 MO Center= -1.3D-01, 1.0D-01, -3.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.259251 7 C s 257 -11.555257 10 C px 131 10.483579 5 C px 228 10.370534 9 C px 314 9.346483 12 N s 133 8.978847 5 C pz 286 8.345748 11 C px 102 -6.423089 4 C px 199 -5.958922 8 C px 72 5.888345 3 O s Vector 98 Occ=0.000000D+00 E= 2.733772D-01 MO Center= -4.2D-01, -1.4D-02, -4.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.449714 7 C s 130 -8.990351 5 C s 103 -7.040113 4 C py 172 6.068229 7 C pz 314 -5.069660 12 N s 287 4.747100 11 C py 133 4.422001 5 C pz 104 4.321417 4 C pz 459 4.235289 17 O s 201 4.098008 8 C pz Vector 99 Occ=0.000000D+00 E= 2.791723D-01 MO Center= -6.2D-01, 3.5D-01, -9.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.927260 16 N s 200 -11.077173 8 C py 43 -10.074105 2 N s 103 -9.532550 4 C py 199 7.575502 8 C px 459 -5.664819 17 O s 169 5.622547 7 C s 132 4.691325 5 C py 14 4.454812 1 O s 130 -3.816289 5 C s Vector 100 Occ=0.000000D+00 E= 2.834704D-01 MO Center= -3.1D-01, 1.6D-01, -6.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.013826 7 C s 316 -8.122652 12 N py 132 -6.935455 5 C py 200 5.959167 8 C py 372 -5.977817 14 O s 133 5.713708 5 C pz 343 5.734765 13 O s 130 -5.294000 5 C s 131 -5.317876 5 C px 172 5.049678 7 C pz Vector 101 Occ=0.000000D+00 E= 2.864337D-01 MO Center= -7.4D-01, -3.1D-01, -2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 42.195654 7 C s 130 -23.215335 5 C s 43 22.829793 2 N s 133 21.110019 5 C pz 430 17.119044 16 N s 102 11.987764 4 C px 199 10.721974 8 C px 172 10.568593 7 C pz 256 -9.924628 10 C s 101 -9.107663 4 C s Vector 102 Occ=0.000000D+00 E= 2.926895D-01 MO Center= -2.7D-01, -7.8D-02, -4.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.243816 7 C s 314 -9.835746 12 N s 43 8.839940 2 N s 14 -6.541437 1 O s 103 6.410508 4 C py 257 6.364592 10 C px 45 -5.046196 2 N py 172 4.991688 7 C pz 372 4.923316 14 O s 133 4.808859 5 C pz Vector 103 Occ=0.000000D+00 E= 2.939807D-01 MO Center= -6.8D-01, -6.4D-01, -7.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.369246 7 C s 133 10.860829 5 C pz 314 -10.181369 12 N s 43 -9.440702 2 N s 103 -8.865874 4 C py 257 7.101857 10 C px 199 5.991409 8 C px 200 -5.932487 8 C py 132 5.730911 5 C py 459 -5.104350 17 O s Vector 104 Occ=0.000000D+00 E= 2.969716D-01 MO Center= 6.0D-01, -1.4D-01, 5.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 16.780412 12 N s 257 -15.099335 10 C px 43 -14.888026 2 N s 103 -11.022705 4 C py 104 -9.065425 4 C pz 102 -8.510836 4 C px 259 -8.354336 10 C pz 343 -7.178841 13 O s 287 6.957092 11 C py 258 -6.802984 10 C py Vector 105 Occ=0.000000D+00 E= 3.010031D-01 MO Center= -2.1D-01, -2.4D-01, -2.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.073237 10 C px 430 13.395148 16 N s 314 -11.613403 12 N s 199 10.755218 8 C px 102 8.561593 4 C px 43 7.700057 2 N s 133 7.616165 5 C pz 169 7.387275 7 C s 286 -7.157293 11 C px 488 -6.081337 18 O s Vector 106 Occ=0.000000D+00 E= 3.050800D-01 MO Center= -2.7D-01, -6.1D-01, -3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.640290 7 C s 133 15.111675 5 C pz 130 -11.030169 5 C s 102 9.423782 4 C px 44 -8.816547 2 N px 72 -8.128993 3 O s 14 5.363026 1 O s 43 4.983887 2 N s 200 4.891802 8 C py 199 4.682155 8 C px Vector 107 Occ=0.000000D+00 E= 3.116272D-01 MO Center= 2.5D-01, 7.5D-02, 3.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.609980 12 N s 43 -12.147931 2 N s 257 -11.692721 10 C px 169 9.628893 7 C s 103 -7.636294 4 C py 200 7.592389 8 C py 133 6.973173 5 C pz 102 -6.743117 4 C px 430 -6.523714 16 N s 132 -6.233013 5 C py Vector 108 Occ=0.000000D+00 E= 3.171069D-01 MO Center= -3.3D-01, -1.1D-01, 2.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.411203 16 N s 200 -11.731969 8 C py 199 11.067932 8 C px 286 9.728461 11 C px 488 -9.400417 18 O s 258 -8.791259 10 C py 316 8.634557 12 N py 431 -7.479745 16 N px 229 7.421535 9 C py 314 -7.242967 12 N s Vector 109 Occ=0.000000D+00 E= 3.239461D-01 MO Center= -1.7D-01, -8.3D-02, -2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.033542 7 C s 430 17.968561 16 N s 130 -13.346772 5 C s 199 10.917269 8 C px 102 10.219998 4 C px 133 10.176590 5 C pz 131 -8.851099 5 C px 200 -6.835916 8 C py 172 6.254442 7 C pz 256 -5.494996 10 C s Vector 110 Occ=0.000000D+00 E= 3.291159D-01 MO Center= -5.1D-01, -9.6D-02, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.146560 5 C py 43 -8.742344 2 N s 103 -7.479789 4 C py 200 -7.018856 8 C py 14 6.456970 1 O s 459 -6.036845 17 O s 316 -5.677487 12 N py 431 5.416007 16 N px 228 5.201836 9 C px 372 -5.209001 14 O s Vector 111 Occ=0.000000D+00 E= 3.314823D-01 MO Center= -1.3D-01, -8.5D-02, -2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.549353 7 C s 43 15.994491 2 N s 130 -10.122738 5 C s 133 7.463075 5 C pz 199 6.816063 8 C px 172 5.091855 7 C pz 256 -4.783090 10 C s 316 4.734297 12 N py 103 4.614351 4 C py 102 4.571413 4 C px Vector 112 Occ=0.000000D+00 E= 3.392513D-01 MO Center= 2.9D-01, 3.9D-01, -2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.231791 7 C s 430 8.240482 16 N s 199 6.746852 8 C px 229 6.627077 9 C py 258 -5.904873 10 C py 130 -5.454396 5 C s 200 -4.979366 8 C py 316 4.990802 12 N py 343 -4.617201 13 O s 459 -4.426543 17 O s Vector 113 Occ=0.000000D+00 E= 3.459375D-01 MO Center= 1.5D-01, -2.5D-02, 2.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.600948 7 C s 430 8.080242 16 N s 133 7.059178 5 C pz 286 4.531053 11 C px 104 -4.334892 4 C pz 200 -4.263055 8 C py 130 -3.821678 5 C s 201 -3.760104 8 C pz 102 -3.572799 4 C px 343 -3.542454 13 O s Vector 114 Occ=0.000000D+00 E= 3.524604D-01 MO Center= 9.5D-01, -3.6D-02, 8.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.770738 7 C s 314 8.778520 12 N s 430 6.697329 16 N s 133 6.116569 5 C pz 372 -5.989536 14 O s 130 -5.818030 5 C s 132 -5.765637 5 C py 316 -5.299191 12 N py 257 -4.759878 10 C px 488 -4.243573 18 O s Vector 115 Occ=0.000000D+00 E= 3.535572D-01 MO Center= 2.3D-01, -1.9D-01, 3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.325380 7 C s 133 10.784599 5 C pz 228 7.857807 9 C px 430 -6.077237 16 N s 130 -5.828853 5 C s 229 -5.852622 9 C py 488 5.774779 18 O s 431 5.666305 16 N px 200 5.485788 8 C py 316 -5.407246 12 N py Vector 116 Occ=0.000000D+00 E= 3.566375D-01 MO Center= 2.5D-01, 5.4D-01, 3.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.719271 16 N s 169 9.723299 7 C s 314 7.623691 12 N s 257 -6.909948 10 C px 43 6.486903 2 N s 130 -6.164838 5 C s 228 6.066086 9 C px 259 -4.886116 10 C pz 229 4.853363 9 C py 133 4.711798 5 C pz Vector 117 Occ=0.000000D+00 E= 3.648693D-01 MO Center= -5.6D-01, 1.9D-01, 5.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.795047 16 N s 200 -7.965311 8 C py 43 -7.262916 2 N s 104 -5.946125 4 C pz 229 5.865343 9 C py 103 -5.708910 4 C py 171 5.681732 7 C py 258 -5.408673 10 C py 287 5.328734 11 C py 201 5.137278 8 C pz Vector 118 Occ=0.000000D+00 E= 3.692586D-01 MO Center= -4.2D-01, -1.7D-01, 3.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 13.473491 5 C py 43 11.771724 2 N s 430 -9.978544 16 N s 431 8.205555 16 N px 199 -7.503239 8 C px 488 7.524090 18 O s 257 -6.941657 10 C px 169 -6.447456 7 C s 432 6.450288 16 N py 228 5.530289 9 C px Vector 119 Occ=0.000000D+00 E= 3.731058D-01 MO Center= 1.0D-01, -4.6D-01, -1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.966941 2 N s 169 12.858874 7 C s 130 -11.112928 5 C s 102 10.897546 4 C px 314 10.432860 12 N s 103 8.853694 4 C py 430 8.479216 16 N s 256 -7.868060 10 C s 72 -6.740765 3 O s 287 -6.690785 11 C py Vector 120 Occ=0.000000D+00 E= 3.755598D-01 MO Center= -3.8D-01, -2.2D-01, 6.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.973046 16 N s 132 -7.255933 5 C py 44 6.209597 2 N px 229 -5.491661 9 C py 14 -5.354901 1 O s 43 5.070757 2 N s 286 4.672331 11 C px 287 4.302791 11 C py 45 -4.100727 2 N py 257 -4.091000 10 C px Vector 121 Occ=0.000000D+00 E= 3.824145D-01 MO Center= 2.4D-01, 1.1D-01, -3.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.160179 7 C s 430 -3.680403 16 N s 172 3.570067 7 C pz 286 -3.570651 11 C px 516 -3.574290 20 H s 223 3.547304 9 C s 317 -3.327790 12 N pz 43 -3.033789 2 N s 259 2.913528 10 C pz 431 2.720392 16 N px Vector 122 Occ=0.000000D+00 E= 3.899980D-01 MO Center= 3.8D-01, -1.9D-01, 2.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 6.333204 11 C py 169 5.272599 7 C s 430 4.693738 16 N s 132 4.550934 5 C py 258 -4.387771 10 C py 229 4.280044 9 C py 537 4.218656 22 H s 130 -3.904507 5 C s 288 -3.895976 11 C pz 104 3.772046 4 C pz Vector 123 Occ=0.000000D+00 E= 3.939424D-01 MO Center= -7.5D-01, -3.1D-01, -2.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.321381 7 C s 131 -6.361672 5 C px 132 -6.111021 5 C py 149 -5.145043 6 H s 200 5.161953 8 C py 133 4.258888 5 C pz 148 -3.566129 6 H s 44 3.284985 2 N px 43 -3.189012 2 N s 286 2.787174 11 C px Vector 124 Occ=0.000000D+00 E= 4.005878D-01 MO Center= 1.5D-01, -9.2D-02, 3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.490741 7 C s 130 -6.824014 5 C s 287 5.337797 11 C py 133 5.006331 5 C pz 131 4.580340 5 C px 537 4.026766 22 H s 230 -3.912018 9 C pz 285 -3.929727 11 C s 201 3.678010 8 C pz 257 3.297273 10 C px Vector 125 Occ=0.000000D+00 E= 4.063991D-01 MO Center= -2.2D-01, 7.5D-01, 2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.733506 7 C s 132 9.057100 5 C py 43 7.501732 2 N s 287 6.197533 11 C py 103 -5.725086 4 C py 133 5.723410 5 C pz 229 4.898944 9 C py 316 4.785711 12 N py 259 -4.757914 10 C pz 130 -4.730995 5 C s Vector 126 Occ=0.000000D+00 E= 4.087164D-01 MO Center= 2.0D-01, 2.0D-01, 3.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.942269 7 C s 130 -9.751804 5 C s 229 -9.387596 9 C py 133 8.825100 5 C pz 200 7.712565 8 C py 259 -5.651855 10 C pz 44 -5.285409 2 N px 132 -5.140276 5 C py 316 -5.165649 12 N py 102 4.964830 4 C px Vector 127 Occ=0.000000D+00 E= 4.104079D-01 MO Center= -2.7D-01, 4.0D-01, -1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 6.248885 5 C px 286 4.815990 11 C px 171 -4.428085 7 C py 488 -4.235432 18 O s 431 -4.109322 16 N px 102 -4.014632 4 C px 44 3.779075 2 N px 14 -3.433917 1 O s 507 -3.352386 19 H s 149 3.316706 6 H s Vector 128 Occ=0.000000D+00 E= 4.136664D-01 MO Center= -4.4D-02, -8.6D-02, -3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.517687 7 C s 286 8.867332 11 C px 199 6.769923 8 C px 104 6.155597 4 C pz 130 -4.733920 5 C s 102 -4.689372 4 C px 537 -4.564183 22 H s 431 -4.302863 16 N px 401 -4.157385 15 O s 200 -3.794188 8 C py Vector 129 Occ=0.000000D+00 E= 4.171050D-01 MO Center= 2.0D-01, 5.2D-01, 3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 11.494663 5 C px 286 10.931736 11 C px 102 -9.322855 4 C px 199 -9.246601 8 C px 169 8.907450 7 C s 257 -8.124719 10 C px 228 7.628946 9 C px 44 6.620912 2 N px 316 6.489994 12 N py 72 6.171864 3 O s Vector 130 Occ=0.000000D+00 E= 4.208709D-01 MO Center= -5.2D-01, -8.5D-02, -7.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.339784 7 C s 130 -11.544789 5 C s 430 7.321221 16 N s 172 6.201351 7 C pz 259 -5.301978 10 C pz 101 -4.924874 4 C s 198 -4.820876 8 C s 133 4.723829 5 C pz 43 4.682511 2 N s 256 -4.626308 10 C s Vector 131 Occ=0.000000D+00 E= 4.317937D-01 MO Center= -2.4D-01, 1.0D+00, 2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 12.420295 8 C px 228 -10.629394 9 C px 133 9.498575 5 C pz 257 9.445323 10 C px 201 -9.273350 8 C pz 102 7.714951 4 C px 286 -7.251995 11 C px 431 -6.592351 16 N px 230 5.630720 9 C pz 131 -5.336290 5 C px Vector 132 Occ=0.000000D+00 E= 4.335713D-01 MO Center= -1.8D-01, 2.0D-01, -1.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.436249 7 C s 316 -7.892123 12 N py 130 -5.694376 5 C s 43 5.471402 2 N s 258 5.390203 10 C py 433 5.348588 16 N pz 102 5.267312 4 C px 229 -5.248711 9 C py 200 4.632321 8 C py 343 4.587857 13 O s Vector 133 Occ=0.000000D+00 E= 4.353391D-01 MO Center= 7.3D-01, 1.6D-01, 3.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 8.971695 12 N py 169 8.250775 7 C s 200 -8.253558 8 C py 132 7.820810 5 C py 430 7.441557 16 N s 44 -6.614343 2 N px 258 -5.741415 10 C py 103 -5.331828 4 C py 343 -5.187477 13 O s 102 5.019755 4 C px Vector 134 Occ=0.000000D+00 E= 4.368945D-01 MO Center= -4.7D-01, -2.1D-01, -1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 13.303111 8 C py 132 -11.027448 5 C py 432 -9.492231 16 N py 103 8.615088 4 C py 104 8.461428 4 C pz 169 5.532430 7 C s 130 -5.435480 5 C s 288 -5.195121 11 C pz 45 -4.987518 2 N py 201 -4.899578 8 C pz Vector 135 Occ=0.000000D+00 E= 4.404309D-01 MO Center= 3.5D-01, -1.7D-01, -1.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.169374 7 C s 102 12.376844 4 C px 199 11.740643 8 C px 130 -10.009538 5 C s 259 9.704018 10 C pz 201 9.499511 8 C pz 257 9.492888 10 C px 230 -9.238120 9 C pz 44 -8.344229 2 N px 430 7.602332 16 N s Vector 136 Occ=0.000000D+00 E= 4.426554D-01 MO Center= -4.3D-01, 8.5D-01, 2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 8.691572 23 H s 229 8.378294 9 C py 257 8.289697 10 C px 286 -7.851533 11 C px 401 -7.058934 15 O s 228 -5.716986 9 C px 199 5.495565 8 C px 200 -5.512738 8 C py 102 5.253541 4 C px 459 -4.810482 17 O s Vector 137 Occ=0.000000D+00 E= 4.473507D-01 MO Center= 2.4D-01, -3.2D-01, 2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.765920 10 C px 287 -8.377599 11 C py 103 8.332796 4 C py 169 -7.663017 7 C s 315 -6.099079 12 N px 130 5.463654 5 C s 314 5.151107 12 N s 228 -4.944239 9 C px 200 -4.812491 8 C py 133 -4.602871 5 C pz Vector 138 Occ=0.000000D+00 E= 4.495352D-01 MO Center= 4.0D-01, -1.1D-01, 4.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.821791 7 C s 130 -10.198389 5 C s 133 8.468428 5 C pz 286 8.350351 11 C px 132 7.976606 5 C py 103 -7.840478 4 C py 316 7.655768 12 N py 287 7.554368 11 C py 43 7.008879 2 N s 314 -6.188320 12 N s Vector 139 Occ=0.000000D+00 E= 4.591806D-01 MO Center= -1.4D-01, -7.8D-01, -2.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.630201 5 C py 169 -12.017986 7 C s 45 8.869382 2 N py 229 8.492332 9 C py 103 -7.789443 4 C py 287 7.647943 11 C py 14 7.508668 1 O s 257 6.945972 10 C px 258 -6.511129 10 C py 315 -6.511511 12 N px Vector 140 Occ=0.000000D+00 E= 4.601705D-01 MO Center= 3.5D-01, -2.7D-01, 1.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 258 8.705483 10 C py 316 -7.886896 12 N py 287 -5.918231 11 C py 228 5.700154 9 C px 401 -5.273256 15 O s 229 -5.193552 9 C py 431 4.963030 16 N px 343 4.927482 13 O s 169 -4.469626 7 C s 488 4.216708 18 O s Vector 141 Occ=0.000000D+00 E= 4.644474D-01 MO Center= -4.8D-02, -1.7D-01, 1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.653521 5 C py 44 -7.325673 2 N px 316 -7.268922 12 N py 286 -7.190225 11 C px 104 5.918112 4 C pz 102 5.877270 4 C px 200 -5.892738 8 C py 343 5.717436 13 O s 430 -5.632647 16 N s 432 5.425156 16 N py Vector 142 Occ=0.000000D+00 E= 4.739852D-01 MO Center= 4.1D-01, 4.0D-02, 1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 10.434602 15 O s 169 9.555966 7 C s 257 -9.496391 10 C px 546 -8.368724 23 H s 228 8.080822 9 C px 44 8.013580 2 N px 315 7.376948 12 N px 97 -6.182072 4 C s 102 -5.836115 4 C px 286 5.606792 11 C px Vector 143 Occ=0.000000D+00 E= 4.768587D-01 MO Center= 1.7D-02, -5.5D-01, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.631890 7 C s 43 10.163434 2 N s 130 -9.603282 5 C s 430 9.137424 16 N s 133 7.404638 5 C pz 252 -6.928920 10 C s 14 -6.329947 1 O s 45 -5.973349 2 N py 228 5.640282 9 C px 287 5.277249 11 C py Vector 144 Occ=0.000000D+00 E= 4.858128D-01 MO Center= -8.4D-02, 1.1D+00, 1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 10.315372 8 C px 200 -9.672226 8 C py 194 8.808020 8 C s 432 8.739933 16 N py 430 8.577878 16 N s 431 -7.303219 16 N px 169 7.253808 7 C s 228 -6.281832 9 C px 546 -5.540970 23 H s 133 5.237458 5 C pz Vector 145 Occ=0.000000D+00 E= 4.966627D-01 MO Center= 5.7D-01, 1.1D-01, 1.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 12.270031 11 C px 102 -10.092201 4 C px 257 -9.238091 10 C px 200 -8.358865 8 C py 229 7.917037 9 C py 258 -7.858890 10 C py 132 7.750007 5 C py 316 7.657770 12 N py 44 7.061544 2 N px 72 6.854299 3 O s Vector 146 Occ=0.000000D+00 E= 5.015258D-01 MO Center= 2.5D-01, 1.5D-02, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.465299 7 C s 314 15.217846 12 N s 43 11.436350 2 N s 130 -11.190890 5 C s 228 8.148138 9 C px 372 -8.084506 14 O s 257 -7.922325 10 C px 133 7.791609 5 C pz 343 -6.613674 13 O s 102 5.568974 4 C px Vector 147 Occ=0.000000D+00 E= 5.060235D-01 MO Center= 2.5D-01, -6.3D-01, -8.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 23.480301 2 N s 314 12.671548 12 N s 257 -12.138455 10 C px 132 9.282048 5 C py 287 8.952845 11 C py 229 8.730214 9 C py 72 -8.114933 3 O s 315 7.838505 12 N px 258 -7.507582 10 C py 343 -7.117894 13 O s Vector 148 Occ=0.000000D+00 E= 5.153825D-01 MO Center= 3.4D-01, 4.3D-02, 1.6D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 23.406670 12 N s 169 20.275899 7 C s 430 -14.238385 16 N s 43 -13.925608 2 N s 133 10.921119 5 C pz 257 -10.950205 10 C px 200 9.737533 8 C py 130 -9.360746 5 C s 372 -8.578628 14 O s 459 8.122620 17 O s Vector 149 Occ=0.000000D+00 E= 5.303119D-01 MO Center= -1.1D+00, -2.0D-02, -1.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.176926 7 C s 430 14.805788 16 N s 199 14.618363 8 C px 200 -14.023328 8 C py 257 10.836126 10 C px 133 10.724428 5 C pz 431 -9.513862 16 N px 287 -8.898235 11 C py 432 8.792621 16 N py 130 -8.241207 5 C s Vector 150 Occ=0.000000D+00 E= 5.336315D-01 MO Center= 5.7D-01, -7.3D-01, 2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.917165 2 N s 72 -8.112244 3 O s 169 -5.694562 7 C s 316 5.436464 12 N py 314 5.202758 12 N s 131 5.124048 5 C px 343 -5.045601 13 O s 286 4.909458 11 C px 430 -4.481790 16 N s 223 4.300190 9 C s Vector 151 Occ=0.000000D+00 E= 5.385442D-01 MO Center= -3.8D-01, 9.4D-01, 1.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.354067 16 N s 43 -13.776326 2 N s 132 -8.674136 5 C py 488 -8.299686 18 O s 14 7.407806 1 O s 459 -6.230565 17 O s 126 5.570561 5 C s 372 4.064989 14 O s 431 -4.025225 16 N px 402 -4.001845 15 O px Vector 152 Occ=0.000000D+00 E= 5.488792D-01 MO Center= -8.3D-02, -1.7D-01, -1.7D-04, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 24.995686 2 N s 314 -18.530891 12 N s 430 -18.429375 16 N s 169 16.330661 7 C s 257 13.336548 10 C px 103 12.446349 4 C py 372 12.337080 14 O s 102 11.888177 4 C px 14 -10.789933 1 O s 401 10.781802 15 O s Vector 153 Occ=0.000000D+00 E= 5.646926D-01 MO Center= 7.5D-01, 2.9D-01, 4.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 21.542223 12 N s 169 -15.838355 7 C s 430 -15.897300 16 N s 257 -12.797463 10 C px 343 -11.978318 13 O s 126 11.757189 5 C s 199 -9.685912 8 C px 133 -8.516808 5 C pz 102 -7.933390 4 C px 488 7.540397 18 O s Vector 154 Occ=0.000000D+00 E= 5.713005D-01 MO Center= -6.7D-01, 4.0D-01, -7.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 20.880669 16 N s 488 -17.280342 18 O s 314 13.841808 12 N s 169 -11.626981 7 C s 43 -11.038613 2 N s 200 -10.270080 8 C py 281 -9.827169 11 C s 229 8.617301 9 C py 257 -7.809264 10 C px 258 -7.764485 10 C py Vector 155 Occ=0.000000D+00 E= 5.783310D-01 MO Center= -5.4D-01, -9.8D-01, -7.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 33.341952 2 N s 72 -17.000343 3 O s 103 15.111061 4 C py 102 11.592719 4 C px 281 -9.325801 11 C s 44 -8.534118 2 N px 287 -6.449097 11 C py 130 -5.956829 5 C s 488 5.969810 18 O s 343 -5.706399 13 O s Vector 156 Occ=0.000000D+00 E= 5.827914D-01 MO Center= -1.5D-01, 4.5D-01, -2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 26.959622 16 N s 199 14.848577 8 C px 200 -13.687926 8 C py 169 12.046650 7 C s 488 -11.225967 18 O s 257 9.631121 10 C px 130 -8.303936 5 C s 223 -8.282044 9 C s 431 -7.613453 16 N px 459 -6.449697 17 O s Vector 157 Occ=0.000000D+00 E= 5.914209D-01 MO Center= 3.7D-01, -1.9D-01, -9.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 25.971738 16 N s 372 -12.771285 14 O s 459 -12.396885 17 O s 14 -11.325602 1 O s 169 11.126403 7 C s 72 10.556480 3 O s 316 -9.924883 12 N py 200 -9.780280 8 C py 343 9.563846 13 O s 126 -8.721506 5 C s Vector 158 Occ=0.000000D+00 E= 5.993780D-01 MO Center= -5.8D-01, 1.9D-01, -6.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.663791 7 C s 459 -20.757627 17 O s 133 14.983257 5 C pz 430 12.159525 16 N s 431 12.181499 16 N px 14 -11.103874 1 O s 488 10.549456 18 O s 257 -10.482535 10 C px 432 10.498160 16 N py 343 -10.137857 13 O s Vector 159 Occ=0.000000D+00 E= 6.028309D-01 MO Center= -7.2D-01, -3.0D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 11.061971 18 O s 72 10.448688 3 O s 430 -8.254248 16 N s 43 -6.353783 2 N s 431 6.289421 16 N px 194 6.073067 8 C s 314 -5.465141 12 N s 459 -5.040040 17 O s 97 4.902036 4 C s 223 4.689975 9 C s Vector 160 Occ=0.000000D+00 E= 6.073719D-01 MO Center= 2.4D-01, -2.4D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.488385 7 C s 430 17.976496 16 N s 126 15.269533 5 C s 43 14.738576 2 N s 314 -13.463849 12 N s 130 -12.975177 5 C s 343 11.239994 13 O s 257 10.881063 10 C px 133 9.698435 5 C pz 199 9.326343 8 C px Vector 161 Occ=0.000000D+00 E= 6.160758D-01 MO Center= -5.3D-01, -4.1D-01, -9.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 13.205861 2 N px 132 -12.916021 5 C py 286 12.503710 11 C px 14 -11.312667 1 O s 343 -11.206451 13 O s 72 11.060058 3 O s 169 10.651195 7 C s 316 10.592807 12 N py 430 7.772668 16 N s 257 -7.424284 10 C px Vector 162 Occ=0.000000D+00 E= 6.214720D-01 MO Center= 6.9D-01, 1.4D-01, 4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 20.399070 12 N py 372 19.058824 14 O s 459 -18.874662 17 O s 343 -17.226686 13 O s 430 14.470268 16 N s 258 -11.573934 10 C py 200 -10.797473 8 C py 103 -10.337026 4 C py 132 10.213640 5 C py 14 9.926413 1 O s Vector 163 Occ=0.000000D+00 E= 6.375283D-01 MO Center= -4.2D-01, -9.6D-01, -4.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.549955 1 O s 72 -17.484254 3 O s 44 -17.169750 2 N px 45 8.094086 2 N py 430 -8.092696 16 N s 316 -7.918621 12 N py 132 7.731058 5 C py 286 -7.740635 11 C px 46 -7.452361 2 N pz 223 -6.566847 9 C s Vector 164 Occ=0.000000D+00 E= 6.406454D-01 MO Center= -1.1D-01, -2.2D-01, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.067032 7 C s 72 -7.512130 3 O s 257 6.992891 10 C px 43 6.455467 2 N s 488 -6.463827 18 O s 430 6.267847 16 N s 126 -5.811139 5 C s 199 5.827998 8 C px 165 5.424351 7 C s 223 5.391050 9 C s Vector 165 Occ=0.000000D+00 E= 6.456181D-01 MO Center= 1.8D-01, 3.5D-01, -9.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -16.863092 18 O s 459 15.639854 17 O s 372 14.207848 14 O s 431 -12.344536 16 N px 316 11.862594 12 N py 343 -10.192650 13 O s 228 -9.383521 9 C px 432 -8.926002 16 N py 169 8.846061 7 C s 433 -7.435360 16 N pz Vector 166 Occ=0.000000D+00 E= 6.574763D-01 MO Center= 6.7D-02, -6.0D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.704894 7 C s 72 -11.981023 3 O s 316 -10.937669 12 N py 43 10.789416 2 N s 102 10.278240 4 C px 44 -10.084789 2 N px 133 10.056188 5 C pz 372 -9.097980 14 O s 343 8.569971 13 O s 459 -8.071501 17 O s Vector 167 Occ=0.000000D+00 E= 6.644529D-01 MO Center= -1.0D+00, -1.7D-01, -1.3D+00, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.635324 7 C s 459 9.431505 17 O s 430 -9.139299 16 N s 43 -8.179699 2 N s 165 8.156087 7 C s 252 -7.155810 10 C s 200 7.011321 8 C py 103 -6.159492 4 C py 194 5.818688 8 C s 431 -5.796443 16 N px Vector 168 Occ=0.000000D+00 E= 6.667568D-01 MO Center= -1.0D+00, -2.7D-01, -5.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.053589 2 N s 97 -13.941334 4 C s 14 -11.185328 1 O s 488 -9.770835 18 O s 431 -8.371799 16 N px 459 8.072197 17 O s 44 7.505634 2 N px 132 -7.332109 5 C py 103 6.777819 4 C py 194 6.204042 8 C s Vector 169 Occ=0.000000D+00 E= 6.752417D-01 MO Center= -7.3D-01, 2.8D-01, -1.6D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.856651 7 C s 165 10.674133 7 C s 133 8.351164 5 C pz 223 -8.249298 9 C s 194 6.996097 8 C s 130 -6.527879 5 C s 459 6.479975 17 O s 431 -6.284481 16 N px 488 -5.635586 18 O s 14 5.091101 1 O s Vector 170 Occ=0.000000D+00 E= 6.773785D-01 MO Center= -6.5D-01, -1.8D-01, -1.1D+00, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.403459 7 C s 133 8.101664 5 C pz 130 -7.756860 5 C s 430 6.914842 16 N s 199 5.374708 8 C px 72 -5.164025 3 O s 165 5.188612 7 C s 44 -4.978195 2 N px 459 -4.983086 17 O s 102 4.864608 4 C px Vector 171 Occ=0.000000D+00 E= 6.873639D-01 MO Center= 4.5D-01, 4.3D-01, -9.7D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.750742 16 N s 252 8.310318 10 C s 194 -7.949516 8 C s 314 -5.101911 12 N s 315 4.190112 12 N px 131 -4.167915 5 C px 126 4.033702 5 C s 286 3.835352 11 C px 223 -3.686104 9 C s 281 3.620236 11 C s Vector 172 Occ=0.000000D+00 E= 6.907627D-01 MO Center= -3.2D-01, 2.3D-01, -5.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 12.214357 16 N s 316 11.946309 12 N py 286 10.594552 11 C px 44 10.527704 2 N px 72 10.540879 3 O s 343 -9.951206 13 O s 488 -9.599262 18 O s 14 -8.329620 1 O s 199 7.653139 8 C px 372 7.282472 14 O s Vector 173 Occ=0.000000D+00 E= 6.946250D-01 MO Center= -3.8D-01, 7.4D-01, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.681059 7 C s 130 -10.460650 5 C s 430 10.107686 16 N s 199 9.699857 8 C px 431 -9.432321 16 N px 488 -9.191569 18 O s 314 8.836248 12 N s 102 8.312398 4 C px 72 -7.828643 3 O s 133 7.669605 5 C pz Vector 174 Occ=0.000000D+00 E= 7.077014D-01 MO Center= -1.5D-02, 3.5D-01, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.758646 12 N s 126 6.960690 5 C s 252 -6.367113 10 C s 432 5.297072 16 N py 343 -5.063606 13 O s 194 4.937000 8 C s 229 4.500852 9 C py 43 -4.187546 2 N s 165 -4.160385 7 C s 459 -3.766177 17 O s Vector 175 Occ=0.000000D+00 E= 7.185041D-01 MO Center= -1.2D-01, 1.2D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -9.466812 12 N s 257 9.010717 10 C px 252 8.826778 10 C s 194 8.269715 8 C s 132 7.599586 5 C py 199 6.967430 8 C px 372 6.444941 14 O s 223 -6.397313 9 C s 228 -6.415091 9 C px 126 -6.009727 5 C s Vector 176 Occ=0.000000D+00 E= 7.291140D-01 MO Center= -2.9D-01, -1.4D-01, -6.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.418703 7 C s 126 -14.650267 5 C s 130 -12.478607 5 C s 165 12.282079 7 C s 133 9.023762 5 C pz 97 8.389084 4 C s 102 7.993617 4 C px 172 6.020605 7 C pz 314 -5.968755 12 N s 316 -5.995696 12 N py Vector 177 Occ=0.000000D+00 E= 7.315244D-01 MO Center= 2.2D-01, 2.3D-01, 1.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.500674 12 N s 546 7.447707 23 H s 252 -7.294888 10 C s 459 -4.782196 17 O s 372 -4.635128 14 O s 401 -4.186974 15 O s 431 3.880731 16 N px 257 -3.791068 10 C px 44 -3.771924 2 N px 343 -3.651158 13 O s Vector 178 Occ=0.000000D+00 E= 7.398338D-01 MO Center= -3.0D-01, -1.3D-01, -6.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.153329 7 C s 130 -11.189396 5 C s 43 9.629664 2 N s 133 9.184366 5 C pz 430 7.295188 16 N s 165 6.867618 7 C s 172 6.279126 7 C pz 198 -6.170856 8 C s 287 5.669652 11 C py 459 -5.647558 17 O s Vector 179 Occ=0.000000D+00 E= 7.480723D-01 MO Center= -1.5D-01, 1.8D-01, 2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.135761 5 C s 252 11.779072 10 C s 281 -9.282658 11 C s 131 -8.554373 5 C px 546 -7.650657 23 H s 314 -7.606014 12 N s 343 5.999533 13 O s 194 -5.965370 8 C s 287 5.933592 11 C py 430 5.661472 16 N s Vector 180 Occ=0.000000D+00 E= 7.590701D-01 MO Center= -2.0D-02, 8.5D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 12.983226 23 H s 401 -10.322459 15 O s 200 10.052453 8 C py 223 8.728267 9 C s 169 6.888899 7 C s 316 -6.078553 12 N py 372 -5.344081 14 O s 130 -5.287682 5 C s 132 -5.153517 5 C py 194 5.115933 8 C s Vector 181 Occ=0.000000D+00 E= 7.697077D-01 MO Center= -1.1D+00, -1.1D-01, -1.7D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 25.859969 7 C s 165 10.914273 7 C s 130 -8.841658 5 C s 131 8.118635 5 C px 286 6.505400 11 C px 516 -5.661862 20 H s 506 -5.271346 19 H s 257 -5.008292 10 C px 526 -4.717398 21 H s 194 -4.612447 8 C s Vector 182 Occ=0.000000D+00 E= 7.799768D-01 MO Center= 4.8D-02, -7.8D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.422317 7 C s 130 -13.827783 5 C s 43 12.793005 2 N s 430 9.910557 16 N s 133 9.729896 5 C pz 287 -8.415992 11 C py 546 -7.371728 23 H s 102 7.026018 4 C px 536 -6.908566 22 H s 199 6.570737 8 C px Vector 183 Occ=0.000000D+00 E= 8.006102D-01 MO Center= 6.1D-02, -3.5D-01, 3.7D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.525703 7 C s 223 9.256138 9 C s 401 -6.749883 15 O s 131 -6.569462 5 C px 252 -5.142206 10 C s 281 4.988293 11 C s 133 4.939003 5 C pz 165 4.333691 7 C s 43 4.075752 2 N s 199 3.947651 8 C px Vector 184 Occ=0.000000D+00 E= 8.074848D-01 MO Center= 2.6D-01, -2.1D-01, 8.0D-03, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.673254 7 C s 130 -15.741105 5 C s 43 11.960839 2 N s 102 10.623204 4 C px 133 10.406440 5 C pz 199 8.154824 8 C px 281 -6.840838 11 C s 430 6.611884 16 N s 72 -6.566484 3 O s 198 -5.990763 8 C s Vector 185 Occ=0.000000D+00 E= 8.108270D-01 MO Center= -1.3D-01, -4.7D-01, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.059842 4 C s 43 -14.342314 2 N s 430 12.627520 16 N s 252 -11.263459 10 C s 314 9.745438 12 N s 223 9.205940 9 C s 194 -9.078844 8 C s 401 -6.625805 15 O s 488 -6.343422 18 O s 546 6.198711 23 H s Vector 186 Occ=0.000000D+00 E= 8.270903D-01 MO Center= -2.3D-01, 1.3D-02, -2.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.414375 16 N s 169 12.144495 7 C s 194 -10.070886 8 C s 165 9.857820 7 C s 130 -7.691565 5 C s 199 6.571458 8 C px 102 5.475793 4 C px 223 4.890368 9 C s 133 4.436912 5 C pz 129 4.355138 5 C pz Vector 187 Occ=0.000000D+00 E= 8.375674D-01 MO Center= 4.5D-01, 2.8D-01, 6.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.216992 9 C s 310 -7.417986 12 N s 195 -6.638229 8 C px 430 -6.406626 16 N s 194 -5.932263 8 C s 97 -5.857918 4 C s 224 -5.414376 9 C px 229 5.132453 9 C py 169 -4.900744 7 C s 165 4.450589 7 C s Vector 188 Occ=0.000000D+00 E= 8.482681D-01 MO Center= 3.5D-01, -6.0D-01, 7.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 17.753994 10 C s 43 -12.010922 2 N s 130 11.437333 5 C s 169 -10.683221 7 C s 314 -10.061207 12 N s 281 -7.001690 11 C s 223 -6.634113 9 C s 97 6.551260 4 C s 546 5.720097 23 H s 198 5.645358 8 C s Vector 189 Occ=0.000000D+00 E= 8.497180D-01 MO Center= 2.6D-01, 2.4D-01, 1.6D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.503261 7 C s 169 8.775780 7 C s 430 7.446458 16 N s 130 -6.266964 5 C s 194 -5.729027 8 C s 546 5.678896 23 H s 199 5.646148 8 C px 314 -5.311952 12 N s 401 -5.075141 15 O s 43 4.971257 2 N s Vector 190 Occ=0.000000D+00 E= 8.677534D-01 MO Center= 5.5D-01, -3.2D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -10.826140 9 C s 194 9.960934 8 C s 39 6.595994 2 N s 430 -6.620047 16 N s 97 -6.142280 4 C s 310 -6.105861 12 N s 488 4.690944 18 O s 546 -4.574283 23 H s 130 4.365705 5 C s 281 3.820598 11 C s Vector 191 Occ=0.000000D+00 E= 8.711869D-01 MO Center= 2.6D-01, 8.2D-01, 1.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 6.942536 23 H s 223 -6.264885 9 C s 314 5.316048 12 N s 401 -5.286792 15 O s 165 5.117998 7 C s 281 4.316754 11 C s 254 4.028841 10 C py 194 -3.927720 8 C s 257 -3.833215 10 C px 169 3.507576 7 C s Vector 192 Occ=0.000000D+00 E= 8.840305D-01 MO Center= -4.6D-01, -2.6D-01, -3.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.680956 4 C s 126 -12.119269 5 C s 169 11.140016 7 C s 165 11.015696 7 C s 223 -10.303289 9 C s 194 8.729505 8 C s 133 6.970200 5 C pz 43 -4.917063 2 N s 282 4.696406 11 C px 401 4.552337 15 O s Vector 193 Occ=0.000000D+00 E= 8.860675D-01 MO Center= -6.0D-01, 1.8D-01, -4.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -8.589235 16 N s 165 8.487221 7 C s 43 8.109440 2 N s 252 6.932831 10 C s 97 -6.558548 4 C s 130 -5.989823 5 C s 430 5.498191 16 N s 223 -4.570595 9 C s 126 -4.371097 5 C s 199 4.008401 8 C px Vector 194 Occ=0.000000D+00 E= 8.924446D-01 MO Center= -5.1D-02, -2.4D-01, 2.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 7.827487 23 H s 281 6.921064 11 C s 98 -6.833193 4 C px 128 6.335067 5 C py 195 6.318856 8 C px 223 -5.971695 9 C s 401 -5.908819 15 O s 39 -5.787250 2 N s 426 5.571870 16 N s 430 5.549862 16 N s Vector 195 Occ=0.000000D+00 E= 9.068531D-01 MO Center= -3.9D-01, 1.9D-01, -1.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.969109 11 C s 97 -9.209032 4 C s 254 5.303123 10 C py 165 -4.826156 7 C s 426 -4.489695 16 N s 45 4.012526 2 N py 225 3.920346 9 C py 224 -3.833082 9 C px 132 3.810166 5 C py 196 -3.573529 8 C py Vector 196 Occ=0.000000D+00 E= 9.116870D-01 MO Center= 3.5D-01, 3.5D-01, 2.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.068073 11 C s 257 6.193892 10 C px 224 -6.036228 9 C px 252 -5.870708 10 C s 254 5.808753 10 C py 546 4.932969 23 H s 199 4.806071 8 C px 228 -4.806083 9 C px 283 4.323366 11 C py 126 4.045964 5 C s Vector 197 Occ=0.000000D+00 E= 9.205901D-01 MO Center= 4.5D-02, -1.2D-01, -4.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 22.583875 11 C s 252 -13.921467 10 C s 97 -11.065778 4 C s 98 -8.884700 4 C px 401 7.127989 15 O s 546 -7.139897 23 H s 430 -6.302262 16 N s 43 -6.245778 2 N s 102 -5.221564 4 C px 199 -4.843136 8 C px Vector 198 Occ=0.000000D+00 E= 9.325743D-01 MO Center= -5.0D-01, 5.1D-01, -4.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.793189 7 C s 194 -10.356970 8 C s 169 -9.430886 7 C s 223 8.785105 9 C s 401 -6.343960 15 O s 546 5.499507 23 H s 459 -5.042002 17 O s 130 4.602214 5 C s 97 -4.480223 4 C s 129 4.405054 5 C pz Vector 199 Occ=0.000000D+00 E= 9.592860D-01 MO Center= 6.1D-02, -2.0D-01, 2.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.492058 16 N s 39 5.510463 2 N s 401 -5.130670 15 O s 225 5.043748 9 C py 430 4.721486 16 N s 252 4.428657 10 C s 43 4.355943 2 N s 196 -3.932101 8 C py 253 -3.415103 10 C px 194 -3.283619 8 C s Vector 200 Occ=0.000000D+00 E= 9.674405D-01 MO Center= -1.5D-01, -4.6D-01, -3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.799914 7 C s 133 9.202549 5 C pz 39 7.134518 2 N s 130 -6.138813 5 C s 310 5.048219 12 N s 281 -4.800749 11 C s 401 -4.795422 15 O s 99 4.617775 4 C py 199 4.621742 8 C px 43 4.570487 2 N s Vector 201 Occ=0.000000D+00 E= 9.845747D-01 MO Center= 1.1D+00, -2.5D-02, 3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.417361 7 C s 133 3.561501 5 C pz 259 3.463614 10 C pz 223 -3.157990 9 C s 317 -3.003809 12 N pz 316 -2.872410 12 N py 102 2.692674 4 C px 103 2.515801 4 C py 426 2.496530 16 N s 287 -2.223248 11 C py Vector 202 Occ=0.000000D+00 E= 9.909991D-01 MO Center= -1.0D+00, -5.6D-02, -6.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 -3.933710 8 C py 132 3.591854 5 C py 201 2.937017 8 C pz 104 -2.850667 4 C pz 401 2.795235 15 O s 252 -2.691747 10 C s 196 2.398002 8 C py 432 2.293409 16 N py 103 -2.225372 4 C py 546 -2.140646 23 H s Vector 203 Occ=0.000000D+00 E= 9.997967D-01 MO Center= -7.4D-01, -7.4D-02, -5.6D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -4.389976 10 C s 254 -4.118396 10 C py 223 4.013663 9 C s 310 4.014758 12 N s 201 -3.911859 8 C pz 104 3.764276 4 C pz 257 -3.660615 10 C px 102 -3.558808 4 C px 286 3.207755 11 C px 44 3.145450 2 N px Vector 204 Occ=0.000000D+00 E= 1.014600D+00 MO Center= -3.0D-01, 2.1D-02, -6.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.031490 10 C s 225 5.887577 9 C py 401 -5.822117 15 O s 97 5.725148 4 C s 281 -5.223101 11 C s 430 5.196593 16 N s 310 -4.384647 12 N s 39 -4.287269 2 N s 196 -4.029292 8 C py 99 -3.005527 4 C py Vector 205 Occ=0.000000D+00 E= 1.024400D+00 MO Center= 5.1D-02, -4.3D-01, -2.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.362155 8 C s 426 -6.504059 16 N s 314 -5.950265 12 N s 43 5.864422 2 N s 126 -5.691873 5 C s 310 -5.494745 12 N s 132 4.345715 5 C py 253 4.334843 10 C px 98 -4.271569 4 C px 281 4.144390 11 C s Vector 206 Occ=0.000000D+00 E= 1.033233D+00 MO Center= 6.3D-01, 1.8D-01, 3.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.448968 9 C s 254 -7.829573 10 C py 252 -7.574320 10 C s 126 -6.844739 5 C s 224 4.303091 9 C px 282 -3.963996 11 C px 314 3.709289 12 N s 401 -3.666574 15 O s 431 3.677480 16 N px 281 -3.477882 11 C s Vector 207 Occ=0.000000D+00 E= 1.048270D+00 MO Center= 1.5D+00, 2.1D-01, 4.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.525043 5 C s 310 -8.636711 12 N s 314 7.738326 12 N s 254 -5.408420 10 C py 252 5.230919 10 C s 165 -5.039245 7 C s 311 4.821856 12 N px 196 4.581827 8 C py 253 4.583462 10 C px 225 -4.250691 9 C py Vector 208 Occ=0.000000D+00 E= 1.049987D+00 MO Center= -1.1D+00, -8.0D-01, -6.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.792302 2 N s 126 9.612507 5 C s 39 -6.629120 2 N s 430 -5.656673 16 N s 99 -4.704698 4 C py 14 -4.409912 1 O s 223 -4.148139 9 C s 195 4.115174 8 C px 97 4.007469 4 C s 41 -3.697665 2 N py Vector 209 Occ=0.000000D+00 E= 1.058554D+00 MO Center= -2.1D-01, 4.6D-01, 3.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.738866 5 C s 252 -11.850540 10 C s 430 10.824361 16 N s 194 -8.297196 8 C s 225 -5.822370 9 C py 97 -5.595508 4 C s 459 -5.328972 17 O s 99 -4.826733 4 C py 228 4.701777 9 C px 223 4.458249 9 C s Vector 210 Occ=0.000000D+00 E= 1.070944D+00 MO Center= 1.1D-01, -4.2D-02, -1.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.713191 5 C s 281 -7.228086 11 C s 169 -7.179361 7 C s 165 -5.634869 7 C s 130 5.138666 5 C s 224 4.950608 9 C px 43 -4.714354 2 N s 194 4.603362 8 C s 133 -4.468447 5 C pz 97 -4.409400 4 C s Vector 211 Occ=0.000000D+00 E= 1.082356D+00 MO Center= 7.7D-02, 1.3D-01, -3.1D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.309671 8 C s 426 -7.649388 16 N s 165 5.964364 7 C s 196 4.829137 8 C py 223 -4.802070 9 C s 169 4.466573 7 C s 126 -4.280943 5 C s 253 -4.166742 10 C px 431 -3.960019 16 N px 199 3.820179 8 C px Vector 212 Occ=0.000000D+00 E= 1.106516D+00 MO Center= 3.0D-01, 1.2D+00, 1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.327152 5 C s 224 11.218055 9 C px 194 10.428909 8 C s 169 -8.321900 7 C s 252 -7.898431 10 C s 426 -7.735460 16 N s 196 7.399496 8 C py 254 -6.056163 10 C py 430 -5.782861 16 N s 165 -5.498948 7 C s Vector 213 Occ=0.000000D+00 E= 1.116947D+00 MO Center= 2.1D-01, -1.2D-01, 2.0D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.952302 11 C s 97 -6.415717 4 C s 310 -6.210779 12 N s 253 5.709565 10 C px 194 -5.588360 8 C s 252 -5.391524 10 C s 43 5.212317 2 N s 223 5.130762 9 C s 430 -4.418950 16 N s 99 4.232291 4 C py Vector 214 Occ=0.000000D+00 E= 1.124686D+00 MO Center= 1.5D-01, 6.9D-02, 5.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.183239 5 C s 169 -7.664402 7 C s 194 -7.572273 8 C s 43 -6.774301 2 N s 99 -6.311848 4 C py 254 5.010724 10 C py 130 4.687298 5 C s 283 4.597254 11 C py 224 -4.240996 9 C px 282 3.822795 11 C px Vector 215 Occ=0.000000D+00 E= 1.144440D+00 MO Center= -4.2D-01, -4.6D-01, -3.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.131892 9 C s 252 -10.481624 10 C s 97 -8.979099 4 C s 126 -8.897881 5 C s 253 8.487983 10 C px 281 8.391164 11 C s 430 6.734523 16 N s 43 -5.534574 2 N s 132 -5.396908 5 C py 39 5.166349 2 N s Vector 216 Occ=0.000000D+00 E= 1.154161D+00 MO Center= 4.2D-01, -1.5D-01, 3.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.839930 8 C s 126 -11.052578 5 C s 97 10.227816 4 C s 281 -9.197846 11 C s 223 -7.430418 9 C s 253 -5.932320 10 C px 43 5.373724 2 N s 282 4.410397 11 C px 196 -4.172350 8 C py 225 4.090135 9 C py Vector 217 Occ=0.000000D+00 E= 1.161221D+00 MO Center= -4.2D-01, -4.0D-01, -4.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.566752 5 C s 310 8.944157 12 N s 252 -8.384089 10 C s 43 5.686781 2 N s 39 -5.629635 2 N s 196 5.435386 8 C py 253 -4.993079 10 C px 131 -4.400822 5 C px 99 -3.579635 4 C py 224 3.537814 9 C px Vector 218 Occ=0.000000D+00 E= 1.172573D+00 MO Center= -3.4D-01, -1.1D-01, -3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.042536 5 C s 169 4.968615 7 C s 426 -4.720274 16 N s 224 -4.362997 9 C px 194 -4.007380 8 C s 195 -3.573210 8 C px 310 -3.402795 12 N s 368 2.696999 14 O s 200 2.543846 8 C py 287 -2.475318 11 C py Vector 219 Occ=0.000000D+00 E= 1.175410D+00 MO Center= 1.5D+00, -2.6D-01, 4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.865521 10 C s 343 -4.822443 13 O s 430 -4.638817 16 N s 311 3.431017 12 N px 314 3.380056 12 N s 281 -3.271006 11 C s 372 -3.246301 14 O s 310 2.957777 12 N s 286 2.731114 11 C px 488 2.483224 18 O s Vector 220 Occ=0.000000D+00 E= 1.186069D+00 MO Center= -2.8D-01, 3.5D-01, -4.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.106156 9 C s 252 -11.713817 10 C s 126 11.253619 5 C s 281 11.032643 11 C s 97 -9.451092 4 C s 165 8.309405 7 C s 253 7.613141 10 C px 225 -7.515497 9 C py 196 7.367478 8 C py 426 -7.042677 16 N s Vector 221 Occ=0.000000D+00 E= 1.188112D+00 MO Center= -5.0D-01, -3.2D-01, -2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.917743 2 N s 426 5.669901 16 N s 165 4.996378 7 C s 195 4.243986 8 C px 401 -4.056217 15 O s 127 -3.939052 5 C px 43 3.608091 2 N s 14 -3.581293 1 O s 126 -3.415066 5 C s 72 -3.394057 3 O s Vector 222 Occ=0.000000D+00 E= 1.193059D+00 MO Center= -6.6D-01, 1.1D+00, -5.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.132909 5 C s 97 -8.146557 4 C s 426 -7.884592 16 N s 459 6.944401 17 O s 281 4.749015 11 C s 430 -4.553767 16 N s 99 -4.456203 4 C py 127 4.403119 5 C px 196 4.405525 8 C py 39 -4.003783 2 N s Vector 223 Occ=0.000000D+00 E= 1.199240D+00 MO Center= -2.6D-02, -1.6D+00, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.356137 7 C s 165 5.114681 7 C s 194 -4.476899 8 C s 281 3.919871 11 C s 223 3.782405 9 C s 310 -3.539532 12 N s 430 -3.369407 16 N s 43 3.228503 2 N s 343 3.240594 13 O s 126 -3.013391 5 C s Vector 224 Occ=0.000000D+00 E= 1.205802D+00 MO Center= -1.4D-01, -2.8D-02, -9.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.689133 11 C s 252 7.625429 10 C s 223 -6.749586 9 C s 253 -5.328377 10 C px 194 5.019744 8 C s 283 -3.871987 11 C py 39 3.391983 2 N s 43 3.382763 2 N s 225 3.235651 9 C py 103 2.964258 4 C py Vector 225 Occ=0.000000D+00 E= 1.210096D+00 MO Center= 6.7D-01, -1.3D+00, 9.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.925624 5 C s 97 -5.549700 4 C s 165 -3.773652 7 C s 43 -3.293388 2 N s 194 2.959700 8 C s 257 2.735806 10 C px 223 -2.714457 9 C s 169 -2.663431 7 C s 228 -2.486444 9 C px 286 -2.461656 11 C px Vector 226 Occ=0.000000D+00 E= 1.214370D+00 MO Center= 6.5D-02, 1.0D-01, 1.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.559052 7 C s 39 -6.186334 2 N s 426 5.806172 16 N s 165 5.478607 7 C s 99 -4.978376 4 C py 132 4.929389 5 C py 223 4.877858 9 C s 130 -4.373827 5 C s 281 4.287530 11 C s 133 4.228110 5 C pz Vector 227 Occ=0.000000D+00 E= 1.226896D+00 MO Center= -5.4D-01, -9.0D-01, -4.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.028975 2 N s 72 -8.005719 3 O s 39 6.399593 2 N s 165 -6.059196 7 C s 281 5.864337 11 C s 103 5.406616 4 C py 194 -5.245478 8 C s 287 -4.975010 11 C py 314 4.498358 12 N s 14 -4.095225 1 O s Vector 228 Occ=0.000000D+00 E= 1.228938D+00 MO Center= 2.9D-01, 1.3D+00, 3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.712054 9 C s 252 -6.020974 10 C s 194 -5.241497 8 C s 253 4.815957 10 C px 126 4.502358 5 C s 97 -4.060249 4 C s 310 -4.077888 12 N s 225 -3.916481 9 C py 201 -3.401314 8 C pz 200 2.741390 8 C py Vector 229 Occ=0.000000D+00 E= 1.232277D+00 MO Center= 1.2D+00, 3.5D-01, 2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.194371 7 C s 372 -5.209995 14 O s 169 4.381871 7 C s 316 -3.783157 12 N py 194 3.749064 8 C s 312 -3.597346 12 N py 126 -3.327127 5 C s 426 -3.292588 16 N s 310 3.262276 12 N s 14 3.081730 1 O s Vector 230 Occ=0.000000D+00 E= 1.238883D+00 MO Center= -7.7D-02, 8.3D-01, 1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 12.050904 16 N s 314 6.833975 12 N s 169 5.976273 7 C s 488 -5.550453 18 O s 200 -5.431032 8 C py 281 4.695478 11 C s 343 -4.380695 13 O s 459 -4.401067 17 O s 130 -4.048357 5 C s 133 4.056233 5 C pz Vector 231 Occ=0.000000D+00 E= 1.241589D+00 MO Center= 6.1D-01, 4.7D-01, 3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 16.237595 10 C s 281 -10.784018 11 C s 283 -6.625633 11 C py 253 -6.339945 10 C px 39 6.200359 2 N s 225 4.938394 9 C py 99 4.809574 4 C py 546 -4.326481 23 H s 195 -4.195631 8 C px 169 3.823059 7 C s Vector 232 Occ=0.000000D+00 E= 1.249140D+00 MO Center= 7.9D-02, 2.2D-01, 7.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.424314 5 C s 281 6.875376 11 C s 97 -6.169526 4 C s 194 -5.601988 8 C s 99 -4.590545 4 C py 223 4.373413 9 C s 253 4.328705 10 C px 426 4.306102 16 N s 310 -4.133404 12 N s 132 3.447738 5 C py Vector 233 Occ=0.000000D+00 E= 1.257970D+00 MO Center= -6.6D-01, -4.3D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.643169 8 C s 14 6.963688 1 O s 43 -6.993592 2 N s 281 -6.411260 11 C s 97 6.309882 4 C s 126 -5.365573 5 C s 310 5.145183 12 N s 252 -5.115989 10 C s 314 4.850787 12 N s 372 -4.850006 14 O s Vector 234 Occ=0.000000D+00 E= 1.260557D+00 MO Center= 2.1D-01, 2.0D-01, -7.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.391651 9 C s 194 -12.175053 8 C s 169 -7.398833 7 C s 97 -5.766694 4 C s 126 5.682583 5 C s 310 -5.453007 12 N s 253 5.416362 10 C px 459 -5.288046 17 O s 165 -5.043036 7 C s 372 -5.058760 14 O s Vector 235 Occ=0.000000D+00 E= 1.265051D+00 MO Center= 7.7D-01, -1.1D-02, 9.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.242013 8 C s 372 -7.836805 14 O s 314 7.717430 12 N s 43 -6.879894 2 N s 223 -6.034508 9 C s 72 4.941990 3 O s 310 4.840395 12 N s 426 -3.922653 16 N s 224 3.713504 9 C px 257 -3.486774 10 C px Vector 236 Occ=0.000000D+00 E= 1.269552D+00 MO Center= -6.3D-01, 5.5D-01, 7.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -8.795840 18 O s 72 8.468971 3 O s 431 -6.285002 16 N px 44 5.939160 2 N px 223 5.917569 9 C s 169 -5.756937 7 C s 343 -5.038190 13 O s 316 4.922954 12 N py 372 4.853201 14 O s 14 -4.817349 1 O s Vector 237 Occ=0.000000D+00 E= 1.283300D+00 MO Center= -3.6D-01, -6.7D-01, -3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 8.040803 10 C s 430 7.163495 16 N s 169 6.619691 7 C s 223 -6.636561 9 C s 97 -6.186349 4 C s 488 -5.700765 18 O s 195 5.525842 8 C px 130 -5.358658 5 C s 426 5.199861 16 N s 199 5.135349 8 C px Vector 238 Occ=0.000000D+00 E= 1.288407D+00 MO Center= -4.6D-01, -5.6D-01, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.768413 2 N s 459 8.112403 17 O s 39 7.955191 2 N s 14 -7.900279 1 O s 488 -7.112582 18 O s 126 -6.956850 5 C s 372 -6.902817 14 O s 169 6.585739 7 C s 281 -6.292589 11 C s 99 6.258634 4 C py Vector 239 Occ=0.000000D+00 E= 1.290849D+00 MO Center= -5.9D-02, -3.9D-01, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.141098 5 C s 314 6.854758 12 N s 459 6.702286 17 O s 372 -6.556780 14 O s 43 -5.999928 2 N s 97 -5.172236 4 C s 194 -5.042314 8 C s 432 -4.922429 16 N py 252 4.892172 10 C s 131 -4.420868 5 C px Vector 240 Occ=0.000000D+00 E= 1.299088D+00 MO Center= -1.7D-01, -2.4D-01, -8.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.247748 12 N s 169 9.387753 7 C s 72 8.218501 3 O s 343 -7.877615 13 O s 97 6.682597 4 C s 281 -6.367878 11 C s 488 5.687811 18 O s 44 5.577886 2 N px 14 -5.383263 1 O s 310 5.167550 12 N s Vector 241 Occ=0.000000D+00 E= 1.302644D+00 MO Center= -5.8D-01, -6.8D-01, -6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.986607 5 C s 165 -9.562579 7 C s 169 -8.524556 7 C s 314 -6.640115 12 N s 43 6.256268 2 N s 343 5.999480 13 O s 133 -4.298472 5 C pz 257 3.957164 10 C px 130 3.915076 5 C s 103 3.642992 4 C py Vector 242 Occ=0.000000D+00 E= 1.311940D+00 MO Center= 1.8D-01, 3.8D-01, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.437487 8 C s 281 -9.272048 11 C s 343 8.110309 13 O s 223 -7.635217 9 C s 252 6.105884 10 C s 314 -4.689896 12 N s 283 -4.383776 11 C py 316 -4.384379 12 N py 195 4.246369 8 C px 224 3.779651 9 C px Vector 243 Occ=0.000000D+00 E= 1.318033D+00 MO Center= -1.1D+00, 6.5D-01, -2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.377185 17 O s 488 -7.968927 18 O s 223 -7.523113 9 C s 126 -7.175227 5 C s 430 -6.403790 16 N s 314 6.325102 12 N s 194 5.312789 8 C s 397 5.107322 15 O s 97 4.940972 4 C s 254 4.801832 10 C py Vector 244 Occ=0.000000D+00 E= 1.334221D+00 MO Center= 1.2D-01, 2.1D-01, -4.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 21.253102 11 C s 169 12.807380 7 C s 252 -8.524937 10 C s 72 7.621033 3 O s 343 7.592552 13 O s 314 -7.088633 12 N s 430 6.919700 16 N s 133 6.808046 5 C pz 223 -6.706564 9 C s 253 6.218109 10 C px Vector 245 Occ=0.000000D+00 E= 1.339039D+00 MO Center= 3.2D-01, 4.3D-02, 9.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 20.295518 4 C s 254 13.405358 10 C py 43 -10.280848 2 N s 282 10.202207 11 C px 224 -9.166955 9 C px 194 -8.499308 8 C s 223 -7.604261 9 C s 225 6.049545 9 C py 98 5.802810 4 C px 14 5.200036 1 O s Vector 246 Occ=0.000000D+00 E= 1.340974D+00 MO Center= -4.1D-01, -4.9D-01, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.192222 7 C s 43 10.210339 2 N s 14 -9.890208 1 O s 133 7.416783 5 C pz 252 -7.276563 10 C s 130 -6.172266 5 C s 314 5.897564 12 N s 223 5.615439 9 C s 72 4.875847 3 O s 343 -4.623147 13 O s Vector 247 Occ=0.000000D+00 E= 1.354399D+00 MO Center= 4.8D-02, 3.1D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 13.823874 16 N s 223 -12.180858 9 C s 488 -9.848971 18 O s 126 8.493770 5 C s 372 -7.230521 14 O s 252 -6.846912 10 C s 195 6.393368 8 C px 281 5.883676 11 C s 316 -5.727486 12 N py 455 5.526818 17 O s Vector 248 Occ=0.000000D+00 E= 1.356660D+00 MO Center= -6.2D-01, -1.3D+00, -3.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.235643 2 N s 430 8.574348 16 N s 126 -8.441920 5 C s 68 7.224901 3 O s 14 -6.995192 1 O s 372 -6.388331 14 O s 459 -6.011213 17 O s 103 5.759561 4 C py 314 5.319932 12 N s 281 -5.105003 11 C s Vector 249 Occ=0.000000D+00 E= 1.368546D+00 MO Center= 5.9D-01, 1.7D-01, 3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.514728 1 O s 430 7.851700 16 N s 459 -7.358700 17 O s 98 6.713192 4 C px 252 -6.679184 10 C s 282 6.607858 11 C px 126 6.500846 5 C s 372 -6.326279 14 O s 314 6.131699 12 N s 195 -5.349019 8 C px Vector 250 Occ=0.000000D+00 E= 1.376971D+00 MO Center= -4.5D-01, 1.4D+00, 1.1D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.851595 16 N s 459 -12.159599 17 O s 169 10.762383 7 C s 43 8.832154 2 N s 126 -7.402763 5 C s 484 7.028903 18 O s 432 6.835830 16 N py 200 -6.623239 8 C py 199 6.489153 8 C px 130 -5.910559 5 C s Vector 251 Occ=0.000000D+00 E= 1.378629D+00 MO Center= 3.6D-01, 8.8D-03, 2.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.963782 11 C s 314 -9.257717 12 N s 43 -8.469354 2 N s 343 8.507639 13 O s 72 7.783792 3 O s 98 -7.197170 4 C px 97 -6.688934 4 C s 225 5.995503 9 C py 257 5.413786 10 C px 252 5.250068 10 C s Vector 252 Occ=0.000000D+00 E= 1.386136D+00 MO Center= -1.9D-01, -7.1D-01, -1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.317766 4 C s 223 -10.103721 9 C s 281 -9.301808 11 C s 282 9.066529 11 C px 14 7.713224 1 O s 254 7.584504 10 C py 252 -7.323720 10 C s 430 -7.230482 16 N s 98 7.067945 4 C px 459 6.676425 17 O s Vector 253 Occ=0.000000D+00 E= 1.393749D+00 MO Center= 6.3D-01, 4.8D-01, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.521238 12 N s 343 -11.244508 13 O s 223 -7.954594 9 C s 339 6.972841 13 O s 488 -6.988720 18 O s 257 -5.547127 10 C px 430 5.540739 16 N s 316 4.774320 12 N py 254 -4.609542 10 C py 281 -4.356051 11 C s Vector 254 Occ=0.000000D+00 E= 1.404282D+00 MO Center= 1.7D-02, 6.1D-01, -1.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.452831 7 C s 314 -13.073620 12 N s 372 12.241732 14 O s 97 12.140472 4 C s 194 11.973343 8 C s 281 -10.237664 11 C s 126 -8.564451 5 C s 252 8.206773 10 C s 257 7.088670 10 C px 133 7.048319 5 C pz Vector 255 Occ=0.000000D+00 E= 1.411264D+00 MO Center= -5.4D-01, 2.7D-01, -3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 10.026019 17 O s 225 -7.798877 9 C py 223 7.684204 9 C s 126 7.346427 5 C s 72 7.162783 3 O s 132 -7.061693 5 C py 14 -6.724950 1 O s 44 6.604279 2 N px 252 -6.524179 10 C s 281 5.489844 11 C s Vector 256 Occ=0.000000D+00 E= 1.422320D+00 MO Center= -5.2D-01, -3.3D-02, -3.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.609583 18 O s 223 9.320404 9 C s 43 -9.223246 2 N s 97 8.757969 4 C s 459 -8.312763 17 O s 431 7.833866 16 N px 169 -6.448961 7 C s 165 -6.371788 7 C s 372 6.191599 14 O s 316 5.896068 12 N py Vector 257 Occ=0.000000D+00 E= 1.428705D+00 MO Center= -4.2D-01, -2.4D-02, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -17.748614 4 C s 43 16.545083 2 N s 488 10.089661 18 O s 126 8.179309 5 C s 397 7.867551 15 O s 14 -7.818262 1 O s 430 -7.463808 16 N s 225 -6.228257 9 C py 431 5.614948 16 N px 103 5.554338 4 C py Vector 258 Occ=0.000000D+00 E= 1.433248D+00 MO Center= -4.0D-01, -1.5D-01, -3.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.042322 2 N s 459 10.607809 17 O s 72 -9.838893 3 O s 488 -7.094799 18 O s 431 -5.762075 16 N px 68 5.571493 3 O s 430 -5.305599 16 N s 44 -5.106547 2 N px 455 -4.697285 17 O s 223 4.657339 9 C s Vector 259 Occ=0.000000D+00 E= 1.437271D+00 MO Center= -3.5D-01, -6.8D-01, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.090939 5 C s 194 -15.793274 8 C s 72 -11.490104 3 O s 314 -10.403975 12 N s 14 10.219566 1 O s 44 -8.853358 2 N px 257 6.809139 10 C px 97 -6.717264 4 C s 165 6.378968 7 C s 430 6.307899 16 N s Vector 260 Occ=0.000000D+00 E= 1.442667D+00 MO Center= -9.4D-01, -2.2D-01, -5.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 19.067397 16 N s 281 -11.385953 11 C s 488 -9.604340 18 O s 72 9.547780 3 O s 44 7.720116 2 N px 169 7.384796 7 C s 254 -6.249790 10 C py 43 -5.438928 2 N s 165 5.314378 7 C s 194 -5.321010 8 C s Vector 261 Occ=0.000000D+00 E= 1.449083D+00 MO Center= 3.4D-01, -9.1D-02, 5.4D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 11.326201 10 C py 281 8.291612 11 C s 194 -6.781313 8 C s 14 5.759732 1 O s 430 5.468811 16 N s 283 4.624544 11 C py 224 -3.994083 9 C px 72 -3.881439 3 O s 44 -3.502874 2 N px 397 3.446853 15 O s Vector 262 Occ=0.000000D+00 E= 1.454305D+00 MO Center= 5.8D-01, -1.5D-01, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 14.485292 14 O s 316 13.169654 12 N py 281 12.749458 11 C s 343 -11.434157 13 O s 223 -8.319086 9 C s 430 7.565456 16 N s 194 7.417330 8 C s 488 -7.010371 18 O s 368 -6.511427 14 O s 14 6.191960 1 O s Vector 263 Occ=0.000000D+00 E= 1.463516D+00 MO Center= -3.8D-01, -7.0D-02, -7.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.159611 7 C s 97 15.673474 4 C s 126 -14.207900 5 C s 194 13.755794 8 C s 165 11.458945 7 C s 130 -10.508227 5 C s 133 10.536497 5 C pz 314 10.277545 12 N s 372 -7.199500 14 O s 257 -6.586468 10 C px Vector 264 Occ=0.000000D+00 E= 1.476581D+00 MO Center= 7.4D-01, 6.5D-02, 4.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 -12.318786 12 N py 194 12.178872 8 C s 343 11.869091 13 O s 430 -10.974252 16 N s 254 -8.951049 10 C py 223 8.349971 9 C s 372 -7.963261 14 O s 165 -7.435148 7 C s 72 -7.048004 3 O s 286 -6.900425 11 C px Vector 265 Occ=0.000000D+00 E= 1.486848D+00 MO Center= 1.6D-02, -4.7D-01, -3.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.905127 4 C s 281 -11.379736 11 C s 126 -10.308941 5 C s 194 9.714619 8 C s 169 -8.788381 7 C s 165 -7.086678 7 C s 223 -6.988922 9 C s 314 6.655960 12 N s 282 6.602161 11 C px 195 5.961810 8 C px Vector 266 Occ=0.000000D+00 E= 1.492917D+00 MO Center= 2.7D-01, 2.4D-01, 4.6D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.726527 9 C s 97 -7.066776 4 C s 194 -7.063975 8 C s 165 6.105515 7 C s 252 -5.316806 10 C s 372 -5.089744 14 O s 225 -5.011372 9 C py 397 4.567863 15 O s 368 4.356433 14 O s 430 4.181848 16 N s Vector 267 Occ=0.000000D+00 E= 1.496542D+00 MO Center= -3.2D-01, 1.2D-01, -7.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.266143 5 C s 223 6.670093 9 C s 254 -6.564412 10 C py 169 -6.104891 7 C s 281 -6.008169 11 C s 97 -5.721220 4 C s 224 4.568739 9 C px 196 4.428959 8 C py 426 -4.359563 16 N s 133 -4.136070 5 C pz Vector 268 Occ=0.000000D+00 E= 1.506791D+00 MO Center= -1.5D-01, -8.0D-01, -3.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 12.244447 11 C px 126 12.171206 5 C s 98 12.072273 4 C px 254 9.714408 10 C py 223 -9.203262 9 C s 281 -8.305455 11 C s 97 8.149738 4 C s 10 6.623449 1 O s 14 -6.648254 1 O s 100 6.282376 4 C pz Vector 269 Occ=0.000000D+00 E= 1.510595D+00 MO Center= -2.1D-01, 1.9D-01, -2.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 19.097812 10 C s 97 18.238415 4 C s 126 -17.938090 5 C s 281 -11.083560 11 C s 430 9.364928 16 N s 127 -7.934348 5 C px 459 -7.414860 17 O s 223 -6.943873 9 C s 225 6.435958 9 C py 253 -6.130149 10 C px Vector 270 Occ=0.000000D+00 E= 1.516785D+00 MO Center= 1.1D-01, -9.2D-01, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -11.216227 7 C s 72 10.915370 3 O s 44 9.505208 2 N px 43 -9.444980 2 N s 102 -8.603843 4 C px 126 8.264729 5 C s 165 -8.288730 7 C s 343 -7.942632 13 O s 316 7.518762 12 N py 254 7.173714 10 C py Vector 271 Occ=0.000000D+00 E= 1.526370D+00 MO Center= -1.6D-01, -4.8D-02, -8.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.052511 7 C s 430 8.637387 16 N s 459 -8.339671 17 O s 14 -5.944876 1 O s 43 5.461235 2 N s 432 5.283003 16 N py 194 -5.024585 8 C s 165 4.969735 7 C s 130 -4.628935 5 C s 200 -4.628408 8 C py Vector 272 Occ=0.000000D+00 E= 1.535038D+00 MO Center= -1.2D-01, 1.4D+00, 1.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 27.458341 9 C s 252 -19.588619 10 C s 281 11.156481 11 C s 194 -9.124481 8 C s 546 9.034970 23 H s 401 -7.908186 15 O s 488 -7.708974 18 O s 253 7.466368 10 C px 195 -7.214991 8 C px 455 -5.900114 17 O s Vector 273 Occ=0.000000D+00 E= 1.544023D+00 MO Center= -5.6D-01, 1.9D-01, -7.8D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 20.343365 5 C s 195 9.395115 8 C px 224 7.528172 9 C px 98 7.224661 4 C px 99 -6.640910 4 C py 281 -6.169902 11 C s 14 -6.112012 1 O s 223 -6.120988 9 C s 43 6.072539 2 N s 197 5.352953 8 C pz Vector 274 Occ=0.000000D+00 E= 1.548112D+00 MO Center= -1.2D-01, -2.3D-01, 3.7D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 22.599166 10 C s 281 -17.602751 11 C s 126 -17.303444 5 C s 97 16.389848 4 C s 283 -7.268505 11 C py 169 6.992348 7 C s 98 6.813078 4 C px 196 -6.514128 8 C py 195 -6.092100 8 C px 484 5.803323 18 O s Vector 275 Occ=0.000000D+00 E= 1.584870D+00 MO Center= -4.1D-01, 4.8D-01, -2.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -16.400731 9 C s 126 15.050261 5 C s 97 -12.929193 4 C s 194 11.347090 8 C s 281 9.929213 11 C s 99 -8.209872 4 C py 430 -7.237784 16 N s 195 5.929929 8 C px 283 5.409974 11 C py 129 4.851926 5 C pz Vector 276 Occ=0.000000D+00 E= 1.591023D+00 MO Center= -2.4D-01, -2.9D-01, -4.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -15.502249 11 C s 97 15.043203 4 C s 194 10.597366 8 C s 223 -10.604510 9 C s 252 7.779186 10 C s 98 6.429904 4 C px 282 6.065820 11 C px 195 4.836449 8 C px 224 4.512533 9 C px 169 -4.263583 7 C s Vector 277 Occ=0.000000D+00 E= 1.593324D+00 MO Center= 2.7D-01, -1.9D-01, 1.4D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 24.326103 11 C s 252 -17.462118 10 C s 165 -10.458302 7 C s 254 9.282470 10 C py 283 7.565301 11 C py 169 -7.194510 7 C s 430 -6.715922 16 N s 97 -6.027282 4 C s 194 5.691222 8 C s 129 -4.845711 5 C pz Vector 278 Occ=0.000000D+00 E= 1.602408D+00 MO Center= -4.7D-01, 1.7D-01, -3.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 25.277899 9 C s 126 23.907157 5 C s 194 -22.008748 8 C s 252 -20.245112 10 C s 169 -13.189147 7 C s 225 -10.911421 9 C py 43 -9.357216 2 N s 196 7.713888 8 C py 130 7.043621 5 C s 397 6.874810 15 O s Vector 279 Occ=0.000000D+00 E= 1.612028D+00 MO Center= 1.2D-01, 5.2D-01, 6.8D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 16.283956 8 C s 223 -16.237929 9 C s 126 -12.225460 5 C s 252 8.939807 10 C s 165 -7.848249 7 C s 169 -7.358100 7 C s 224 6.246635 9 C px 195 6.035171 8 C px 397 -5.788943 15 O s 225 5.613753 9 C py Vector 280 Occ=0.000000D+00 E= 1.620792D+00 MO Center= -6.3D-01, 5.5D-01, -6.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.232468 11 C s 169 -11.744697 7 C s 126 10.413123 5 C s 252 -9.013283 10 C s 97 -8.549572 4 C s 194 -8.563126 8 C s 130 7.569788 5 C s 133 -5.083953 5 C pz 99 -4.599623 4 C py 430 -4.375809 16 N s Vector 281 Occ=0.000000D+00 E= 1.625576D+00 MO Center= -7.2D-01, -6.2D-01, -5.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.622976 5 C s 223 -8.199759 9 C s 99 -7.583764 4 C py 283 6.170352 11 C py 254 6.044980 10 C py 252 -5.704744 10 C s 165 5.661779 7 C s 39 -5.272500 2 N s 129 4.881592 5 C pz 195 4.888938 8 C px Vector 282 Occ=0.000000D+00 E= 1.637187D+00 MO Center= -5.0D-01, -3.7D-01, -3.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.247630 5 C s 430 -6.278461 16 N s 196 5.923078 8 C py 426 -5.241610 16 N s 169 -5.129261 7 C s 225 -4.637897 9 C py 127 4.492723 5 C px 281 -4.400511 11 C s 130 4.343527 5 C s 165 -4.160436 7 C s Vector 283 Occ=0.000000D+00 E= 1.643768D+00 MO Center= -1.8D-01, -5.2D-01, -5.5D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.289497 5 C s 194 -13.237870 8 C s 223 10.738612 9 C s 252 -8.716960 10 C s 196 7.534493 8 C py 225 -5.863617 9 C py 426 -4.588665 16 N s 169 4.407343 7 C s 99 -4.373123 4 C py 397 4.341191 15 O s Vector 284 Occ=0.000000D+00 E= 1.659962D+00 MO Center= -7.6D-01, -1.3D-01, -5.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.912602 5 C s 281 10.772544 11 C s 252 -10.196818 10 C s 169 8.622030 7 C s 194 -6.364916 8 C s 196 5.849941 8 C py 165 5.314455 7 C s 130 -4.928402 5 C s 314 4.167348 12 N s 128 4.025142 5 C py Vector 285 Occ=0.000000D+00 E= 1.668269D+00 MO Center= 1.6D+00, 3.8D-02, 4.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.882201 5 C s 128 4.839005 5 C py 223 -4.038719 9 C s 97 3.828409 4 C s 484 -3.287489 18 O s 43 -3.244943 2 N s 196 3.261048 8 C py 195 3.129432 8 C px 455 2.889370 17 O s 98 -2.559253 4 C px Vector 286 Occ=0.000000D+00 E= 1.678247D+00 MO Center= 1.7D-01, 1.2D-01, -2.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.928119 4 C s 126 -7.112960 5 C s 43 -6.012461 2 N s 224 -5.775578 9 C px 195 -5.258122 8 C px 129 -5.098710 5 C pz 98 -4.899233 4 C px 430 -3.298377 16 N s 128 3.176988 5 C py 93 -3.047738 4 C s Vector 287 Occ=0.000000D+00 E= 1.684850D+00 MO Center= -3.1D-01, -1.0D-01, -3.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.920075 11 C s 223 -6.343844 9 C s 254 5.792056 10 C py 426 5.219907 16 N s 126 -5.036008 5 C s 39 -4.615401 2 N s 165 -4.621277 7 C s 430 4.574887 16 N s 252 4.477806 10 C s 196 -4.351594 8 C py Vector 288 Occ=0.000000D+00 E= 1.693805D+00 MO Center= -1.8D-01, 2.6D-01, -4.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.670350 5 C s 281 -7.929822 11 C s 165 -5.286109 7 C s 426 -4.941159 16 N s 122 -4.790803 5 C s 169 -4.759222 7 C s 310 4.298145 12 N s 196 4.082000 8 C py 145 -3.773932 5 C dzz 430 3.690622 16 N s Vector 289 Occ=0.000000D+00 E= 1.715529D+00 MO Center= -9.5D-01, -1.4D-01, -5.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.273750 8 C s 281 -8.707261 11 C s 97 7.458518 4 C s 126 6.720981 5 C s 426 -6.505488 16 N s 225 -4.541007 9 C py 98 4.493408 4 C px 252 4.329719 10 C s 196 3.646889 8 C py 43 -3.615808 2 N s Vector 290 Occ=0.000000D+00 E= 1.722704D+00 MO Center= -3.3D-01, -5.9D-01, -3.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.417085 9 C s 126 -8.868575 5 C s 281 8.729526 11 C s 252 -7.697104 10 C s 225 -7.575903 9 C py 426 -7.355720 16 N s 169 4.992413 7 C s 196 4.942479 8 C py 165 4.253201 7 C s 195 -4.221030 8 C px Vector 291 Occ=0.000000D+00 E= 1.727968D+00 MO Center= -1.8D-01, -1.0D+00, -1.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.992866 5 C s 194 -14.694859 8 C s 223 11.590734 9 C s 97 -9.479609 4 C s 281 8.419583 11 C s 39 8.159221 2 N s 252 -6.450637 10 C s 310 -5.600321 12 N s 253 5.036881 10 C px 224 -4.756272 9 C px Vector 292 Occ=0.000000D+00 E= 1.746708D+00 MO Center= 3.7D-01, -6.4D-01, -1.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.187755 9 C s 194 -9.389173 8 C s 310 -8.618757 12 N s 253 7.113688 10 C px 224 -6.594254 9 C px 126 -6.471666 5 C s 195 -5.673912 8 C px 225 -4.700077 9 C py 43 -4.554761 2 N s 397 4.224062 15 O s Vector 293 Occ=0.000000D+00 E= 1.762372D+00 MO Center= -9.8D-01, -5.8D-02, -6.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 13.730515 10 C s 223 -9.840853 9 C s 225 7.859004 9 C py 194 7.521549 8 C s 98 -7.176855 4 C px 283 -6.827172 11 C py 397 -6.155932 15 O s 253 -5.943035 10 C px 99 5.378540 4 C py 196 -5.110503 8 C py Vector 294 Occ=0.000000D+00 E= 1.776633D+00 MO Center= -7.7D-01, -6.2D-02, -7.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 -7.351926 10 C py 225 -7.255373 9 C py 196 6.848294 8 C py 126 5.764686 5 C s 224 5.365478 9 C px 282 -5.235065 11 C px 223 4.843317 9 C s 98 -4.365346 4 C px 194 -4.111286 8 C s 197 4.032479 8 C pz Vector 295 Occ=0.000000D+00 E= 1.792540D+00 MO Center= 1.3D-01, 9.6D-01, 1.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.176269 4 C s 196 8.025647 8 C py 169 -7.710179 7 C s 281 -7.708477 11 C s 427 -6.511993 16 N px 430 -5.325669 16 N s 484 -4.813241 18 O s 225 -4.375186 9 C py 165 -4.275414 7 C s 130 4.203418 5 C s Vector 296 Occ=0.000000D+00 E= 1.805215D+00 MO Center= -5.0D-01, 1.2D-01, -3.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 22.072602 5 C s 122 -7.132016 5 C s 140 -5.112487 5 C dxx 127 4.919996 5 C px 281 -4.595497 11 C s 224 4.423824 9 C px 39 -4.321256 2 N s 145 -3.991969 5 C dzz 196 3.876467 8 C py 165 -3.675809 7 C s Vector 297 Occ=0.000000D+00 E= 1.821211D+00 MO Center= 3.5D-01, -2.1D-01, -2.9D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.924013 11 C s 310 -7.215964 12 N s 224 -5.827003 9 C px 253 5.709629 10 C px 195 -5.582967 8 C px 126 4.766837 5 C s 196 -4.764251 8 C py 39 -4.558800 2 N s 223 4.539986 9 C s 99 -4.385691 4 C py Vector 298 Occ=0.000000D+00 E= 1.826384D+00 MO Center= 7.9D-01, -2.2D-01, 1.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.214506 10 C s 165 -3.464371 7 C s 131 -3.302394 5 C px 126 -3.035348 5 C s 97 2.957881 4 C s 98 -2.834939 4 C px 282 -2.312926 11 C px 254 -2.129444 10 C py 41 -2.033009 2 N py 546 2.023317 23 H s Vector 299 Occ=0.000000D+00 E= 1.846279D+00 MO Center= -3.4D-01, 3.0D-01, -1.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.368053 9 C s 426 -7.987607 16 N s 195 -6.045324 8 C px 97 -5.830152 4 C s 225 -4.798019 9 C py 196 4.378783 8 C py 310 -4.323974 12 N s 126 3.830240 5 C s 428 3.790714 16 N py 397 3.469773 15 O s Vector 300 Occ=0.000000D+00 E= 1.857500D+00 MO Center= -1.1D+00, -6.0D-02, -1.1D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 15.142120 7 C s 126 -12.751244 5 C s 161 -7.464770 7 C s 223 6.041994 9 C s 182 -5.488335 7 C dyy 179 -4.841731 7 C dxx 122 4.774362 5 C s 102 4.201899 4 C px 168 4.120386 7 C pz 143 3.949047 5 C dyy Vector 301 Occ=0.000000D+00 E= 1.868435D+00 MO Center= -6.6D-01, 1.1D-01, -2.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.414836 10 C s 126 5.827604 5 C s 223 -5.537880 9 C s 225 5.008173 9 C py 97 3.713865 4 C s 281 -3.360345 11 C s 122 -3.266382 5 C s 196 -3.065334 8 C py 397 -2.922233 15 O s 140 -2.759218 5 C dxx Vector 302 Occ=0.000000D+00 E= 1.894850D+00 MO Center= 3.7D-01, -3.5D-01, 2.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.695981 9 C s 126 6.478200 5 C s 281 5.501947 11 C s 253 5.210551 10 C px 426 -4.479356 16 N s 196 4.335895 8 C py 310 -4.318370 12 N s 195 -4.159873 8 C px 311 4.015649 12 N px 428 3.813550 16 N py Vector 303 Occ=0.000000D+00 E= 1.919579D+00 MO Center= -1.1D+00, -3.8D-01, -7.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.900045 5 C s 223 9.379629 9 C s 194 -8.553292 8 C s 281 7.912721 11 C s 252 -7.248325 10 C s 253 5.787457 10 C px 165 -5.701437 7 C s 97 -5.418560 4 C s 225 -4.324858 9 C py 161 3.905522 7 C s Vector 304 Occ=0.000000D+00 E= 1.951287D+00 MO Center= -1.5D-02, -1.3D+00, -1.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 12.235322 10 C px 310 -10.661181 12 N s 194 -10.562667 8 C s 223 10.282972 9 C s 126 8.845160 5 C s 39 7.867692 2 N s 97 -7.899801 4 C s 99 7.644417 4 C py 225 -7.209450 9 C py 252 -6.015772 10 C s Vector 305 Occ=0.000000D+00 E= 1.968109D+00 MO Center= 4.4D-01, -1.6D-01, 1.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.805133 5 C s 165 -4.591936 7 C s 310 -4.589695 12 N s 122 -4.197197 5 C s 43 4.087800 2 N s 97 -4.099960 4 C s 140 -3.996426 5 C dxx 430 3.816833 16 N s 39 -3.534387 2 N s 130 -3.357744 5 C s Vector 306 Occ=0.000000D+00 E= 1.981885D+00 MO Center= -2.0D-01, 5.5D-01, 3.9D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 10.968595 16 N s 196 -9.884017 8 C py 252 6.908679 10 C s 195 6.318633 8 C px 223 -6.284379 9 C s 428 -6.043365 16 N py 427 4.499216 16 N px 39 -4.279998 2 N s 225 4.217282 9 C py 281 -3.749750 11 C s Vector 307 Occ=0.000000D+00 E= 2.001699D+00 MO Center= 1.5D+00, -5.4D-01, 5.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.503486 9 C s 426 -6.026218 16 N s 254 -5.749566 10 C py 39 -5.550946 2 N s 312 5.353309 12 N py 310 -4.706230 12 N s 195 -4.596036 8 C px 368 3.879663 14 O s 41 -3.295340 2 N py 98 -3.118240 4 C px Vector 308 Occ=0.000000D+00 E= 2.023555D+00 MO Center= 1.6D-01, 2.4D-02, 6.8D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -11.069450 16 N s 281 10.188192 11 C s 310 -9.043438 12 N s 253 6.389849 10 C px 126 -5.469035 5 C s 196 4.317997 8 C py 98 -4.260310 4 C px 430 3.903004 16 N s 225 -3.836328 9 C py 128 3.770944 5 C py Vector 309 Occ=0.000000D+00 E= 2.031807D+00 MO Center= 5.3D-01, -9.3D-01, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.538866 2 N s 281 -9.101005 11 C s 223 8.397838 9 C s 426 -8.429037 16 N s 254 -7.409506 10 C py 310 5.896574 12 N s 126 5.802237 5 C s 43 -5.359886 2 N s 225 -5.296464 9 C py 196 4.985071 8 C py Vector 310 Occ=0.000000D+00 E= 2.048822D+00 MO Center= -9.5D-01, -7.7D-01, -2.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.323997 2 N s 426 -8.746549 16 N s 281 8.155176 11 C s 98 -6.105343 4 C px 196 5.283128 8 C py 99 5.156221 4 C py 97 -5.001090 4 C s 282 -4.849790 11 C px 43 -4.661365 2 N s 40 4.167343 2 N px Vector 311 Occ=0.000000D+00 E= 2.056968D+00 MO Center= 2.1D-01, -3.3D-01, 1.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 14.926407 12 N s 39 -12.161136 2 N s 426 -10.410527 16 N s 253 -5.902359 10 C px 97 5.843103 4 C s 195 -5.238870 8 C px 43 4.905779 2 N s 428 4.388095 16 N py 311 -3.979842 12 N px 98 -3.801098 4 C px Vector 312 Occ=0.000000D+00 E= 2.065059D+00 MO Center= -2.1D-01, -2.2D-02, 1.7D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.193865 9 C s 39 12.764924 2 N s 195 -10.147286 8 C px 43 -6.594049 2 N s 99 6.069347 4 C py 310 -5.951276 12 N s 254 -5.617156 10 C py 194 -4.777954 8 C s 224 -4.714364 9 C px 169 -4.096009 7 C s Vector 313 Occ=0.000000D+00 E= 2.083132D+00 MO Center= -1.3D+00, 7.6D-01, -3.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 13.921392 16 N s 194 -9.356092 8 C s 281 9.220763 11 C s 128 8.599058 5 C py 98 -8.493956 4 C px 430 -5.892834 16 N s 282 -5.237089 11 C px 310 -4.501389 12 N s 100 -4.164773 4 C pz 253 4.094456 10 C px Vector 314 Occ=0.000000D+00 E= 2.091557D+00 MO Center= 2.1D-01, 2.2D-01, 1.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.135674 11 C s 254 7.571430 10 C py 310 7.386413 12 N s 98 -6.736618 4 C px 39 -5.314085 2 N s 283 5.066127 11 C py 97 -4.776047 4 C s 196 -4.648695 8 C py 223 -4.290744 9 C s 99 -4.200574 4 C py Vector 315 Occ=0.000000D+00 E= 2.109708D+00 MO Center= 2.6D-02, 9.3D-01, 2.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.349023 11 C s 98 -5.805995 4 C px 169 -5.054302 7 C s 195 -4.943724 8 C px 254 4.719443 10 C py 224 -4.510296 9 C px 196 -3.909357 8 C py 126 -3.869500 5 C s 97 -3.600648 4 C s 253 3.485456 10 C px Vector 316 Occ=0.000000D+00 E= 2.118549D+00 MO Center= -4.3D-01, 1.1D+00, 5.6D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 7.518989 5 C py 401 5.488454 15 O s 546 -5.347789 23 H s 97 5.290750 4 C s 254 -4.966447 10 C py 225 -4.569892 9 C py 196 4.412409 8 C py 194 -4.198288 8 C s 99 3.401549 4 C py 281 -3.360705 11 C s Vector 317 Occ=0.000000D+00 E= 2.143815D+00 MO Center= 3.8D-01, 8.3D-01, 3.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.300986 12 N s 196 4.348212 8 C py 225 -3.919674 9 C py 252 -3.936590 10 C s 129 3.839943 5 C pz 314 -3.541117 12 N s 39 3.269226 2 N s 130 2.971797 5 C s 430 -2.854868 16 N s 97 -2.772009 4 C s Vector 318 Occ=0.000000D+00 E= 2.151787D+00 MO Center= -4.8D-01, 5.0D-01, -1.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.863281 5 C s 310 10.154887 12 N s 196 8.499300 8 C py 169 7.449973 7 C s 99 -6.540350 4 C py 281 -6.080159 11 C s 223 -5.321395 9 C s 127 5.181203 5 C px 253 -5.009480 10 C px 426 -4.928757 16 N s Vector 319 Occ=0.000000D+00 E= 2.180889D+00 MO Center= 9.8D-01, -1.2D+00, 3.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.363364 10 C s 169 -3.313019 7 C s 98 3.242873 4 C px 298 2.694936 11 C dyy 126 2.517632 5 C s 194 -2.338084 8 C s 112 2.241576 4 C dxy 295 -2.227739 11 C dxx 269 2.146424 10 C dyy 267 -2.104365 10 C dxy Vector 320 Occ=0.000000D+00 E= 2.215724D+00 MO Center= 7.3D-01, 1.0D+00, 4.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.203177 11 C s 98 -3.632617 4 C px 282 -3.135812 11 C px 97 -2.968738 4 C s 310 -2.966514 12 N s 253 2.587150 10 C px 223 2.510694 9 C s 39 -2.370880 2 N s 254 -2.147285 10 C py 252 -1.763526 10 C s Vector 321 Occ=0.000000D+00 E= 2.221070D+00 MO Center= -6.7D-01, -2.1D+00, -2.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.034201 9 C s 195 -4.155910 8 C px 281 -4.074055 11 C s 426 -3.636904 16 N s 194 -3.534430 8 C s 254 -3.035739 10 C py 196 2.840522 8 C py 112 -2.534509 4 C dxy 225 -2.337091 9 C py 39 2.282328 2 N s Vector 322 Occ=0.000000D+00 E= 2.272680D+00 MO Center= 3.2D-01, -5.0D-01, 1.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.020136 11 C s 97 -5.301068 4 C s 535 5.069876 22 H s 296 4.994167 11 C dxy 39 -4.285111 2 N s 283 3.447380 11 C py 252 -3.414593 10 C s 298 -3.337617 11 C dyy 254 3.171303 10 C py 112 3.029351 4 C dxy Vector 323 Occ=0.000000D+00 E= 2.316450D+00 MO Center= -5.0D-01, 1.2D+00, 1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 16.091155 16 N s 126 -7.296451 5 C s 196 -6.750786 8 C py 401 -5.271436 15 O s 225 4.797134 9 C py 535 4.215974 22 H s 422 -3.902514 16 N s 546 3.728101 23 H s 266 3.515850 10 C dxx 296 3.488730 11 C dxy Vector 324 Occ=0.000000D+00 E= 2.331506D+00 MO Center= 7.6D-02, 2.0D-01, 2.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.197018 2 N s 310 3.206881 12 N s 238 -3.159858 9 C dxy 43 -2.634363 2 N s 169 -2.239505 7 C s 266 2.233181 10 C dxx 225 2.050889 9 C py 209 -1.989575 8 C dxy 240 -1.886300 9 C dyy 130 1.860235 5 C s Vector 325 Occ=0.000000D+00 E= 2.349440D+00 MO Center= 2.3D-01, 1.8D-01, 2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 5.639636 16 N s 39 -4.329968 2 N s 535 -4.316012 22 H s 225 3.815492 9 C py 196 -3.660996 8 C py 298 3.194435 11 C dyy 401 -3.050414 15 O s 43 -3.011089 2 N s 296 -2.987667 11 C dxy 252 2.844426 10 C s Vector 326 Occ=0.000000D+00 E= 2.362447D+00 MO Center= 3.7D-01, 1.2D+00, 4.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.776756 2 N s 310 -2.030128 12 N s 169 1.841222 7 C s 238 -1.727743 9 C dxy 209 -1.484192 8 C dxy 328 -1.453572 12 N dyz 97 1.400362 4 C s 430 1.299372 16 N s 130 -1.182766 5 C s 194 1.061191 8 C s Vector 327 Occ=0.000000D+00 E= 2.378597D+00 MO Center= -5.2D-01, -1.6D+00, -1.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.100617 7 C s 535 3.115754 22 H s 426 2.735865 16 N s 133 2.657492 5 C pz 43 2.614420 2 N s 130 -2.535593 5 C s 296 2.505461 11 C dxy 298 -2.335712 11 C dyy 266 2.019791 10 C dxx 112 1.940924 4 C dxy Vector 328 Occ=0.000000D+00 E= 2.422668D+00 MO Center= 1.1D+00, -8.3D-02, 4.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.721328 12 N s 281 -3.715323 11 C s 327 -3.260835 12 N dyy 324 -3.199856 12 N dxx 306 -2.825721 12 N s 314 2.688858 12 N s 253 -2.658543 10 C px 426 -2.476200 16 N s 43 -2.364426 2 N s 266 2.200173 10 C dxx Vector 329 Occ=0.000000D+00 E= 2.438449D+00 MO Center= 5.0D-01, -3.3D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.825013 2 N s 223 4.071183 9 C s 126 -2.667490 5 C s 310 -2.644841 12 N s 194 -2.614199 8 C s 99 2.363120 4 C py 53 -2.134925 2 N dxx 195 -1.883976 8 C px 430 1.781038 16 N s 254 -1.763978 10 C py Vector 330 Occ=0.000000D+00 E= 2.477194D+00 MO Center= -3.9D-01, 1.4D+00, 2.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 4.063139 17 O s 126 3.507796 5 C s 209 -3.111484 8 C dxy 223 3.062079 9 C s 238 -2.922270 9 C dxy 440 -2.543600 16 N dxx 43 -2.509911 2 N s 211 2.522337 8 C dyy 310 -2.486869 12 N s 399 -2.432126 15 O py Vector 331 Occ=0.000000D+00 E= 2.512546D+00 MO Center= 7.8D-01, 1.3D+00, 6.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 14.135342 15 O s 426 -7.324467 16 N s 225 -7.191197 9 C py 310 -5.337118 12 N s 196 5.252532 8 C py 398 -4.940355 15 O px 252 -4.883900 10 C s 240 -4.070129 9 C dyy 545 -3.812208 23 H s 430 3.461691 16 N s Vector 332 Occ=0.000000D+00 E= 2.561807D+00 MO Center= -6.4D-01, 1.2D+00, 5.0D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.181752 5 C s 455 -4.919733 17 O s 296 4.130194 11 C dxy 99 -3.884900 4 C py 194 -3.851485 8 C s 283 3.200596 11 C py 112 3.181872 4 C dxy 39 -3.151840 2 N s 238 -3.130271 9 C dxy 484 -3.109581 18 O s Vector 333 Occ=0.000000D+00 E= 2.598499D+00 MO Center= 5.4D-01, 1.7D-01, 3.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.794228 15 O s 225 -3.646227 9 C py 219 -2.908401 9 C s 310 -2.912545 12 N s 252 -2.888468 10 C s 368 2.899607 14 O s 545 -2.791535 23 H s 267 -2.538818 10 C dxy 430 2.504996 16 N s 398 -2.461150 15 O px Vector 334 Occ=0.000000D+00 E= 2.617239D+00 MO Center= 4.2D-01, 1.3D+00, 4.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 6.554588 9 C py 194 5.273039 8 C s 397 -5.192470 15 O s 223 -4.983958 9 C s 401 -4.644505 15 O s 195 4.156258 8 C px 455 4.131623 17 O s 430 4.084903 16 N s 399 3.902464 15 O py 252 3.719593 10 C s Vector 335 Occ=0.000000D+00 E= 2.634681D+00 MO Center= 6.2D-01, 4.8D-01, 4.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.693063 16 N s 455 6.394221 17 O s 339 -4.937335 13 O s 310 4.696236 12 N s 426 -3.805133 16 N s 428 -3.601561 16 N py 10 -3.470699 1 O s 39 3.251288 2 N s 43 -3.203674 2 N s 195 3.202923 8 C px Vector 336 Occ=0.000000D+00 E= 2.643489D+00 MO Center= -9.0D-01, -9.7D-01, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.391887 2 N s 43 -5.948992 2 N s 68 -5.974541 3 O s 169 -5.410886 7 C s 10 -4.876669 1 O s 97 -3.623797 4 C s 69 -2.921936 3 O px 130 2.786728 5 C s 282 -2.462537 11 C px 126 2.365929 5 C s Vector 337 Occ=0.000000D+00 E= 2.657400D+00 MO Center= 7.4D-01, 5.1D-01, 5.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 5.551116 14 O s 455 3.984020 17 O s 310 -3.936103 12 N s 484 -3.879475 18 O s 314 3.533308 12 N s 428 -3.504234 16 N py 195 3.196350 8 C px 427 -3.138113 16 N px 10 -3.029366 1 O s 370 2.864577 14 O py Vector 338 Occ=0.000000D+00 E= 2.664988D+00 MO Center= 6.8D-01, 1.7D-01, 2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.559606 13 O s 312 -5.461057 12 N py 68 -4.906628 3 O s 484 4.023142 18 O s 368 -3.876014 14 O s 128 -3.656465 5 C py 426 -3.250596 16 N s 40 -3.112965 2 N px 39 3.041055 2 N s 132 -2.863375 5 C py Vector 339 Occ=0.000000D+00 E= 2.692135D+00 MO Center= -4.4D-01, 7.2D-01, 9.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.590854 9 C s 484 7.515039 18 O s 195 -7.010838 8 C px 426 -5.649647 16 N s 427 5.324065 16 N px 368 5.278164 14 O s 169 5.189741 7 C s 254 -5.023458 10 C py 312 4.906594 12 N py 455 -4.467260 17 O s Vector 340 Occ=0.000000D+00 E= 2.698020D+00 MO Center= -3.0D-02, -2.1D+00, -5.2D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -8.065452 11 C s 10 7.888656 1 O s 68 -7.106060 3 O s 40 -6.880096 2 N px 98 6.367648 4 C px 312 5.176839 12 N py 339 -4.509103 13 O s 41 4.352446 2 N py 368 4.335397 14 O s 223 4.212881 9 C s Vector 341 Occ=0.000000D+00 E= 2.720757D+00 MO Center= -6.4D-01, 5.9D-01, -1.8D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.814891 8 C s 430 -7.269585 16 N s 126 -5.021198 5 C s 484 -4.532937 18 O s 97 4.187476 4 C s 296 3.968822 11 C dxy 459 3.874912 17 O s 546 -3.534291 23 H s 281 -3.481421 11 C s 314 3.368603 12 N s Vector 342 Occ=0.000000D+00 E= 2.790211D+00 MO Center= -8.6D-02, 1.1D+00, 6.7D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 -5.135008 9 C dxy 223 -5.097753 9 C s 281 -4.994277 11 C s 97 4.811226 4 C s 314 4.205826 12 N s 209 -4.055999 8 C dxy 257 -3.806636 10 C px 195 3.118387 8 C px 252 3.113722 10 C s 372 -3.028255 14 O s Vector 343 Occ=0.000000D+00 E= 2.806897D+00 MO Center= -5.7D-01, -2.0D+00, -1.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.919054 2 N s 281 -5.329838 11 C s 39 4.228415 2 N s 430 -3.792089 16 N s 72 -3.513048 3 O s 14 -3.053259 1 O s 98 2.872590 4 C px 128 -2.741070 5 C py 283 -2.675352 11 C py 112 2.453345 4 C dxy Vector 344 Occ=0.000000D+00 E= 2.838296D+00 MO Center= 1.8D+00, 1.3D-01, 6.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.020725 12 N s 310 5.527510 12 N s 430 -4.197268 16 N s 223 -3.983609 9 C s 97 3.905591 4 C s 426 -3.887855 16 N s 253 -3.548351 10 C px 282 3.440017 11 C px 372 -3.390954 14 O s 43 -3.105704 2 N s Vector 345 Occ=0.000000D+00 E= 2.859259D+00 MO Center= 6.9D-01, 6.6D-02, 2.8D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.881975 9 C s 97 -4.847672 4 C s 267 -4.228937 10 C dxy 169 -4.087741 7 C s 310 -3.551849 12 N s 314 -3.558769 12 N s 194 -3.400573 8 C s 219 -3.345524 9 C s 39 3.187807 2 N s 430 -3.161660 16 N s Vector 346 Occ=0.000000D+00 E= 2.903156D+00 MO Center= -3.4D-01, -1.2D-01, -2.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.111125 7 C s 43 5.728515 2 N s 130 -4.947106 5 C s 397 4.958015 15 O s 102 4.125050 4 C px 133 4.113701 5 C pz 39 4.035299 2 N s 281 -3.949668 11 C s 72 -3.811014 3 O s 225 -3.766796 9 C py Vector 347 Occ=0.000000D+00 E= 2.933019D+00 MO Center= -7.5D-01, 8.8D-01, -4.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.247933 5 C s 169 5.397608 7 C s 426 5.018525 16 N s 397 -4.437842 15 O s 430 3.752477 16 N s 133 3.376296 5 C pz 130 -3.099075 5 C s 488 -2.608083 18 O s 223 -2.593984 9 C s 545 2.585538 23 H s Vector 348 Occ=0.000000D+00 E= 2.951633D+00 MO Center= 1.3D-02, 1.8D-02, -2.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.337068 5 C s 224 4.453004 9 C px 169 -4.326755 7 C s 430 -4.019129 16 N s 281 -3.649093 11 C s 397 3.540993 15 O s 195 3.509641 8 C px 199 -3.204956 8 C px 97 -2.840933 4 C s 196 2.813707 8 C py Vector 349 Occ=0.000000D+00 E= 2.980041D+00 MO Center= -3.0D-01, -2.2D-01, -7.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.889973 5 C s 281 -6.915620 11 C s 194 -5.776436 8 C s 98 5.563586 4 C px 196 4.944002 8 C py 169 -3.762725 7 C s 282 3.609461 11 C px 430 -3.363274 16 N s 130 2.981236 5 C s 197 2.883437 8 C pz Vector 350 Occ=0.000000D+00 E= 3.016240D+00 MO Center= 1.7D-01, 1.6D-01, -2.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.876590 5 C s 223 -4.221941 9 C s 98 3.746385 4 C px 43 -3.211827 2 N s 195 3.117719 8 C px 397 3.026329 15 O s 281 -2.530602 11 C s 282 2.466218 11 C px 130 2.353799 5 C s 97 -2.295349 4 C s Vector 351 Occ=0.000000D+00 E= 3.027718D+00 MO Center= 2.5D-02, -2.4D-01, -4.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.307076 4 C s 281 -6.283208 11 C s 126 -5.657325 5 C s 252 4.488282 10 C s 253 -3.279264 10 C px 430 3.266859 16 N s 132 -3.115244 5 C py 310 2.894075 12 N s 223 -2.565199 9 C s 283 -2.517802 11 C py Vector 352 Occ=0.000000D+00 E= 3.041749D+00 MO Center= -2.8D-01, 1.1D+00, -6.7D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.810246 9 C s 546 -4.425814 23 H s 430 3.853568 16 N s 545 2.533253 23 H s 128 2.223121 5 C py 254 -2.172473 10 C py 99 2.136304 4 C py 310 -1.934438 12 N s 455 -1.862782 17 O s 488 -1.837766 18 O s Vector 353 Occ=0.000000D+00 E= 3.050710D+00 MO Center= 4.7D-02, 6.8D-01, 8.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.916604 11 C s 546 3.952224 23 H s 132 -3.262813 5 C py 283 3.184436 11 C py 254 3.079869 10 C py 39 -2.647214 2 N s 223 -2.445965 9 C s 432 -2.334932 16 N py 224 -2.318955 9 C px 545 -2.311109 23 H s Vector 354 Occ=0.000000D+00 E= 3.073815D+00 MO Center= -4.4D-01, 9.2D-03, -1.2D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.901428 7 C s 126 -7.137640 5 C s 194 5.336944 8 C s 281 5.116242 11 C s 130 -4.326169 5 C s 98 -3.758788 4 C px 43 3.476937 2 N s 515 3.404236 20 H s 430 3.178056 16 N s 122 3.105851 5 C s Vector 355 Occ=0.000000D+00 E= 3.141658D+00 MO Center= -1.3D-01, 1.9D-01, -1.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.030935 9 C s 281 4.278162 11 C s 252 -3.437885 10 C s 14 -3.246622 1 O s 97 -2.872604 4 C s 147 2.820585 6 H s 253 2.672329 10 C px 286 2.522674 11 C px 44 2.337449 2 N px 126 -2.213909 5 C s Vector 356 Occ=0.000000D+00 E= 3.161945D+00 MO Center= -2.3D-01, -3.0D-01, -3.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.017296 4 C s 281 -3.676189 11 C s 194 3.196718 8 C s 372 3.060401 14 O s 316 2.711754 12 N py 535 -2.481768 22 H s 147 -2.340080 6 H s 310 2.290087 12 N s 277 2.061583 11 C s 253 -2.045471 10 C px Vector 357 Occ=0.000000D+00 E= 3.185717D+00 MO Center= 6.6D-02, -1.1D-01, -1.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.046492 11 C s 316 -2.161655 12 N py 254 2.086928 10 C py 126 -1.923843 5 C s 252 -1.765854 10 C s 343 1.759936 13 O s 283 1.733308 11 C py 372 -1.624548 14 O s 515 -1.564897 20 H s 224 -1.551871 9 C px Vector 358 Occ=0.000000D+00 E= 3.209969D+00 MO Center= -4.5D-01, -1.3D-01, -4.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.060698 5 C s 97 -8.432066 4 C s 194 -7.357910 8 C s 252 -6.779975 10 C s 281 6.473758 11 C s 223 4.083101 9 C s 283 4.023352 11 C py 165 3.589028 7 C s 99 -3.514348 4 C py 14 -3.494674 1 O s Vector 359 Occ=0.000000D+00 E= 3.293436D+00 MO Center= -9.4D-01, -5.2D-03, -1.0D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.448045 11 C s 430 -4.216763 16 N s 147 -3.163250 6 H s 252 -3.142764 10 C s 455 -2.890570 17 O s 223 2.734101 9 C s 165 -2.612300 7 C s 169 -2.537706 7 C s 127 -2.517457 5 C px 199 -2.474570 8 C px Vector 360 Occ=0.000000D+00 E= 3.304760D+00 MO Center= -7.0D-01, 3.8D-01, -9.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.145578 16 N s 126 6.095092 5 C s 455 3.668919 17 O s 459 -3.536840 17 O s 488 -3.185971 18 O s 200 -3.110812 8 C py 165 -2.625820 7 C s 426 -2.391965 16 N s 196 2.360352 8 C py 223 2.280842 9 C s Vector 361 Occ=0.000000D+00 E= 3.306625D+00 MO Center= -3.0D-01, -6.3D-01, -5.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.194639 2 N s 126 5.771596 5 C s 165 -4.085687 7 C s 72 -4.065209 3 O s 10 3.109520 1 O s 397 2.699430 15 O s 14 -2.438189 1 O s 314 2.443714 12 N s 287 -2.327639 11 C py 515 2.313156 20 H s Vector 362 Occ=0.000000D+00 E= 3.339910D+00 MO Center= -4.9D-01, 7.6D-01, -5.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.097618 16 N s 343 6.055615 13 O s 455 6.070941 17 O s 459 -5.986136 17 O s 126 4.969440 5 C s 314 -3.935016 12 N s 339 -3.492107 13 O s 316 -3.452973 12 N py 14 -2.919299 1 O s 43 2.403184 2 N s Vector 363 Occ=0.000000D+00 E= 3.343069D+00 MO Center= 4.2D-01, -8.4D-01, -1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.953533 2 N s 314 -8.497727 12 N s 14 -6.588672 1 O s 10 6.070351 1 O s 343 5.365008 13 O s 339 -4.471396 13 O s 368 -3.761562 14 O s 372 3.618561 14 O s 72 -3.021908 3 O s 257 2.876581 10 C px Vector 364 Occ=0.000000D+00 E= 3.373319D+00 MO Center= -2.8D-01, 1.8D-01, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.626453 3 O s 459 7.209024 17 O s 455 -6.527526 17 O s 68 -6.160779 3 O s 343 6.169534 13 O s 314 -5.728277 12 N s 430 -5.511831 16 N s 339 -4.876335 13 O s 43 -4.045329 2 N s 44 3.504563 2 N px Vector 365 Occ=0.000000D+00 E= 3.389887D+00 MO Center= -2.5D-01, -9.7D-01, -1.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.926903 1 O s 72 -8.617473 3 O s 488 -6.237407 18 O s 44 -6.169373 2 N px 10 -5.921412 1 O s 459 5.933829 17 O s 68 5.531613 3 O s 126 4.953721 5 C s 169 -4.854682 7 C s 45 4.037934 2 N py Vector 366 Occ=0.000000D+00 E= 3.394707D+00 MO Center= -1.1D+00, 2.8D-01, -3.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.171999 18 O s 72 -8.997168 3 O s 484 -8.271392 18 O s 68 6.994232 3 O s 430 -6.479500 16 N s 44 -5.253744 2 N px 43 5.207341 2 N s 431 4.942381 16 N px 397 -4.876369 15 O s 14 4.698384 1 O s Vector 367 Occ=0.000000D+00 E= 3.401070D+00 MO Center= 1.3D+00, 3.0D-01, 5.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 12.167390 13 O s 372 -9.703520 14 O s 316 -9.274036 12 N py 339 -8.954765 13 O s 488 8.324391 18 O s 368 6.392636 14 O s 14 6.296991 1 O s 484 -6.010188 18 O s 459 -5.958202 17 O s 10 -4.960899 1 O s Vector 368 Occ=0.000000D+00 E= 3.410260D+00 MO Center= 6.9D-01, -4.7D-01, 2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.327148 5 C s 372 9.170962 14 O s 368 -8.016537 14 O s 314 -7.249030 12 N s 484 -6.224008 18 O s 72 5.705476 3 O s 488 5.712356 18 O s 281 5.223189 11 C s 316 4.469317 12 N py 196 4.256635 8 C py Vector 369 Occ=0.000000D+00 E= 3.418109D+00 MO Center= -1.8D-01, -3.3D-01, -1.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.813807 17 O s 455 -5.798879 17 O s 430 -5.719799 16 N s 343 5.227466 13 O s 316 -4.929458 12 N py 372 -4.934587 14 O s 72 -4.899716 3 O s 68 4.108116 3 O s 488 -4.096013 18 O s 169 -4.046644 7 C s Vector 370 Occ=0.000000D+00 E= 3.440835D+00 MO Center= 2.7D-01, 4.8D-01, 5.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.408353 9 C s 343 4.008278 13 O s 314 -3.850047 12 N s 397 3.631759 15 O s 459 3.517243 17 O s 225 -3.318520 9 C py 339 -3.232075 13 O s 196 2.880181 8 C py 426 -2.794831 16 N s 126 -2.724514 5 C s Vector 371 Occ=0.000000D+00 E= 3.444995D+00 MO Center= 2.3D-01, -8.4D-01, 7.8D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.371085 1 O s 281 6.079367 11 C s 43 -5.904703 2 N s 10 -5.791524 1 O s 372 5.784860 14 O s 314 -4.863370 12 N s 103 -3.946771 4 C py 97 -3.601932 4 C s 368 -3.596090 14 O s 316 3.380263 12 N py Vector 372 Occ=0.000000D+00 E= 3.470699D+00 MO Center= 2.7D-01, 3.0D-01, 9.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 10.041479 15 O s 194 -8.077909 8 C s 281 5.528090 11 C s 225 -5.390083 9 C py 252 -5.395009 10 C s 430 4.767817 16 N s 223 4.700858 9 C s 43 -4.162698 2 N s 196 4.006807 8 C py 459 -3.970057 17 O s Vector 373 Occ=0.000000D+00 E= 3.483142D+00 MO Center= 6.6D-01, -5.8D-02, 1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.782039 5 C s 314 5.424219 12 N s 252 -5.053378 10 C s 459 -4.588624 17 O s 343 -4.457663 13 O s 196 4.374500 8 C py 194 -3.903552 8 C s 397 3.786991 15 O s 455 3.646153 17 O s 484 -3.450117 18 O s Vector 374 Occ=0.000000D+00 E= 3.504573D+00 MO Center= -2.9D-01, -4.3D-01, -4.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.973546 4 C s 281 -6.507632 11 C s 252 5.809470 10 C s 283 -4.745249 11 C py 430 -4.726953 16 N s 99 4.473376 4 C py 254 -3.468932 10 C py 43 -3.400733 2 N s 397 -2.983598 15 O s 253 -2.888975 10 C px Vector 375 Occ=0.000000D+00 E= 3.510380D+00 MO Center= -1.4D-01, 7.1D-02, -1.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.447194 16 N s 372 3.931516 14 O s 43 -3.880978 2 N s 488 -3.557678 18 O s 397 -3.517763 15 O s 14 3.378377 1 O s 223 -3.312276 9 C s 195 3.231418 8 C px 200 -3.138655 8 C py 224 2.967457 9 C px Vector 376 Occ=0.000000D+00 E= 3.539097D+00 MO Center= -1.7D-01, -9.5D-03, -3.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.285804 5 C s 165 -8.247416 7 C s 169 -7.977686 7 C s 281 -6.421909 11 C s 223 -4.169466 9 C s 130 3.960320 5 C s 133 -2.952730 5 C pz 168 -2.750736 7 C pz 430 -2.484233 16 N s 194 2.443229 8 C s Vector 377 Occ=0.000000D+00 E= 3.563526D+00 MO Center= -4.2D-01, 1.9D-02, -3.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.299508 2 N s 169 5.800348 7 C s 281 -5.606821 11 C s 126 -5.515916 5 C s 165 4.801353 7 C s 223 3.790042 9 C s 130 -3.027833 5 C s 283 -2.883021 11 C py 314 2.748730 12 N s 102 2.652647 4 C px Vector 378 Occ=0.000000D+00 E= 3.584928D+00 MO Center= -1.6D-01, 8.7D-02, -4.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -6.436367 7 C s 126 6.101453 5 C s 165 -5.531179 7 C s 194 -4.950018 8 C s 223 4.657440 9 C s 397 3.779634 15 O s 97 -3.248787 4 C s 225 -3.224694 9 C py 253 2.843611 10 C px 314 -2.768917 12 N s Vector 379 Occ=0.000000D+00 E= 3.607213D+00 MO Center= -3.3D-02, -3.2D-01, -1.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.052422 5 C s 252 -11.177393 10 C s 97 -7.897471 4 C s 169 -6.731945 7 C s 281 5.536428 11 C s 253 4.907943 10 C px 225 -4.853874 9 C py 283 4.743771 11 C py 430 -4.350310 16 N s 165 -3.969567 7 C s Vector 380 Occ=0.000000D+00 E= 3.630103D+00 MO Center= 1.0D-01, -2.0D-01, -2.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.911497 5 C s 252 -5.746239 10 C s 169 -4.930913 7 C s 430 -3.894242 16 N s 196 3.601651 8 C py 43 -3.408388 2 N s 314 3.162387 12 N s 127 2.736470 5 C px 130 2.570514 5 C s 99 -2.451884 4 C py Vector 381 Occ=0.000000D+00 E= 3.642448D+00 MO Center= 2.0D-01, -4.1D-02, -1.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -3.539749 8 C s 128 3.315031 5 C py 430 2.534217 16 N s 97 2.502551 4 C s 126 -2.400250 5 C s 99 2.079907 4 C py 98 -1.944855 4 C px 252 1.763984 10 C s 459 -1.479679 17 O s 127 -1.427634 5 C px Vector 382 Occ=0.000000D+00 E= 3.663227D+00 MO Center= 4.1D-02, 3.1D-01, -1.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.712941 9 C s 97 -4.266560 4 C s 314 -4.166026 12 N s 127 3.862379 5 C px 195 -3.138672 8 C px 257 2.571686 10 C px 169 2.508147 7 C s 147 2.494870 6 H s 39 -2.457877 2 N s 430 -2.469570 16 N s Vector 383 Occ=0.000000D+00 E= 3.670959D+00 MO Center= -1.4D-01, 3.3D-01, -1.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.214102 12 N s 281 2.992751 11 C s 426 -2.735517 16 N s 97 -2.655755 4 C s 430 2.640733 16 N s 98 -2.493533 4 C px 397 -2.394998 15 O s 194 -2.327073 8 C s 126 2.152178 5 C s 127 2.044679 5 C px Vector 384 Occ=0.000000D+00 E= 3.677846D+00 MO Center= 1.4D-01, 1.5D-02, -1.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.293690 7 C s 97 -4.511440 4 C s 169 3.961230 7 C s 129 2.769291 5 C pz 43 2.729384 2 N s 195 2.275029 8 C px 14 -2.205090 1 O s 168 2.141381 7 C pz 99 -2.015534 4 C py 10 1.981171 1 O s Vector 385 Occ=0.000000D+00 E= 3.697927D+00 MO Center= -3.9D-02, -3.0D-01, -2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -6.262794 10 C s 126 5.733091 5 C s 165 5.077471 7 C s 281 4.481064 11 C s 169 3.510245 7 C s 129 3.458071 5 C pz 194 -3.266669 8 C s 14 3.010702 1 O s 253 2.629777 10 C px 127 2.432527 5 C px Vector 386 Occ=0.000000D+00 E= 3.700802D+00 MO Center= -5.4D-01, -1.8D-01, -9.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 4.225918 7 C s 169 4.058155 7 C s 252 3.879863 10 C s 314 -3.826901 12 N s 39 3.178543 2 N s 126 -2.986375 5 C s 99 2.884025 4 C py 283 -2.668525 11 C py 43 2.604302 2 N s 254 -2.488792 10 C py Vector 387 Occ=0.000000D+00 E= 3.716070D+00 MO Center= 1.8D-01, 1.4D-01, -2.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.717280 10 C s 126 3.676829 5 C s 194 -3.009181 8 C s 225 -2.250958 9 C py 253 2.209535 10 C px 515 1.940085 20 H s 397 1.890033 15 O s 98 1.744742 4 C px 162 -1.670442 7 C px 147 -1.583477 6 H s Vector 388 Occ=0.000000D+00 E= 3.724213D+00 MO Center= -4.8D-01, -1.6D-01, -8.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.380302 4 C s 165 -3.632084 7 C s 426 -2.851975 16 N s 194 2.656936 8 C s 223 -2.615142 9 C s 430 -2.580564 16 N s 282 2.385076 11 C px 169 -2.350446 7 C s 129 -2.157811 5 C pz 254 2.155357 10 C py Vector 389 Occ=0.000000D+00 E= 3.734526D+00 MO Center= 3.4D-03, -1.8D-01, -2.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -3.153842 9 C s 194 -2.993186 8 C s 127 2.934955 5 C px 430 2.849250 16 N s 169 2.518565 7 C s 254 2.465566 10 C py 147 2.329551 6 H s 282 2.114488 11 C px 126 2.039024 5 C s 252 2.024108 10 C s Vector 390 Occ=0.000000D+00 E= 3.778872D+00 MO Center= -4.2D-01, -1.0D-02, -5.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.345214 10 C s 254 -3.159183 10 C py 283 -2.948857 11 C py 314 -2.236163 12 N s 281 -2.182668 11 C s 282 -2.157559 11 C px 99 2.029358 4 C py 257 1.908851 10 C px 196 1.892558 8 C py 39 1.783161 2 N s Vector 391 Occ=0.000000D+00 E= 3.784907D+00 MO Center= -9.2D-01, -1.5D-02, -1.4D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 3.628096 5 C px 430 2.822609 16 N s 166 -2.716961 7 C px 43 2.560956 2 N s 488 -2.408017 18 O s 515 1.839750 20 H s 484 1.804513 18 O s 147 1.748742 6 H s 72 -1.695071 3 O s 148 1.671524 6 H s Vector 392 Occ=0.000000D+00 E= 3.795932D+00 MO Center= -6.4D-01, -3.0D-01, -1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 4.143669 5 C py 126 2.759795 5 C s 195 2.018468 8 C px 167 -2.004550 7 C py 180 1.945878 7 C dxy 196 1.841807 8 C py 223 -1.664140 9 C s 484 -1.661867 18 O s 43 -1.482167 2 N s 281 1.414086 11 C s Vector 393 Occ=0.000000D+00 E= 3.816470D+00 MO Center= -3.5D-01, 2.5D-01, -3.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 5.356052 8 C px 98 -4.179629 4 C px 281 3.822431 11 C s 224 3.417198 9 C px 194 3.322692 8 C s 223 -3.233518 9 C s 282 -3.122443 11 C px 97 -2.909335 4 C s 430 -2.901881 16 N s 197 2.733671 8 C pz Vector 394 Occ=0.000000D+00 E= 3.826955D+00 MO Center= -2.0D-01, -4.7D-01, -2.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.102009 9 C s 252 -5.933007 10 C s 194 -4.862059 8 C s 97 3.579769 4 C s 225 -3.435223 9 C py 196 3.199609 8 C py 397 3.084151 15 O s 253 2.878074 10 C px 128 2.718688 5 C py 195 -2.399788 8 C px Vector 395 Occ=0.000000D+00 E= 3.830883D+00 MO Center= -5.2D-01, 2.9D-02, -6.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 6.164680 5 C py 97 4.260736 4 C s 126 -3.814549 5 C s 98 -3.779003 4 C px 223 -3.569059 9 C s 99 3.256220 4 C py 252 3.044371 10 C s 430 3.016611 16 N s 283 -2.970188 11 C py 196 2.859029 8 C py Vector 396 Occ=0.000000D+00 E= 3.861220D+00 MO Center= -3.7D-01, -3.6D-01, -3.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.564185 4 C s 126 -5.254525 5 C s 99 3.007784 4 C py 535 -2.915414 22 H s 129 -2.335415 5 C pz 128 2.232486 5 C py 525 2.146546 21 H s 147 2.000980 6 H s 225 1.915404 9 C py 277 1.907846 11 C s Vector 397 Occ=0.000000D+00 E= 3.883347D+00 MO Center= -3.3D-01, 1.1D-02, -6.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.738428 9 C s 194 -6.253582 8 C s 126 4.941278 5 C s 252 -4.465850 10 C s 281 -3.719109 11 C s 254 -3.104532 10 C py 225 -3.033743 9 C py 253 2.332289 10 C px 296 -2.313212 11 C dxy 505 -2.309578 19 H s Vector 398 Occ=0.000000D+00 E= 3.897039D+00 MO Center= -4.5D-01, -3.8D-01, -3.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.711061 5 C s 252 -5.831257 10 C s 194 -4.389932 8 C s 281 3.640372 11 C s 97 -2.954693 4 C s 196 2.728209 8 C py 225 -2.704588 9 C py 223 2.687574 9 C s 122 -2.297519 5 C s 430 -1.957405 16 N s Vector 399 Occ=0.000000D+00 E= 3.916084D+00 MO Center= -6.2D-01, 2.0D-01, -2.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.966122 7 C s 194 7.771798 8 C s 126 -6.398030 5 C s 223 -5.532449 9 C s 97 4.219273 4 C s 133 4.128665 5 C pz 130 -3.632797 5 C s 129 -2.794100 5 C pz 147 2.318718 6 H s 98 -2.268537 4 C px Vector 400 Occ=0.000000D+00 E= 3.923519D+00 MO Center= 1.1D-01, 3.6D-01, 4.1D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.106329 5 C s 97 -6.403643 4 C s 169 -5.850862 7 C s 194 -5.425755 8 C s 397 -4.143572 15 O s 130 3.142520 5 C s 225 3.095637 9 C py 133 -2.705909 5 C pz 99 -2.675193 4 C py 200 -2.492939 8 C py Vector 401 Occ=0.000000D+00 E= 3.941538D+00 MO Center= -5.4D-01, 2.5D-01, -8.5D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.207599 7 C s 195 -2.721265 8 C px 97 2.504569 4 C s 223 2.063882 9 C s 426 -2.051837 16 N s 430 2.040193 16 N s 201 1.889473 8 C pz 103 -1.844784 4 C py 224 -1.722500 9 C px 488 -1.680935 18 O s Vector 402 Occ=0.000000D+00 E= 3.969727D+00 MO Center= 2.1D-01, 1.3D+00, 3.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 -1.668806 10 C dxy 225 1.627884 9 C py 97 1.611165 4 C s 257 -1.563383 10 C px 112 -1.473280 4 C dxy 287 1.426215 11 C py 296 -1.267644 11 C dxy 122 -1.232296 5 C s 314 1.233735 12 N s 426 1.180000 16 N s Vector 403 Occ=0.000000D+00 E= 3.981209D+00 MO Center= 3.2D-01, 3.2D-01, 1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.820418 5 C s 252 -8.482004 10 C s 97 -8.144651 4 C s 194 -7.974896 8 C s 223 7.114594 9 C s 225 -6.920924 9 C py 281 6.394741 11 C s 169 -5.804704 7 C s 397 4.891487 15 O s 253 4.497116 10 C px Vector 404 Occ=0.000000D+00 E= 3.991413D+00 MO Center= 3.8D-02, -1.3D-02, -1.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.697253 9 C s 194 -6.821931 8 C s 126 5.933258 5 C s 97 -5.678075 4 C s 252 -5.525854 10 C s 281 3.304846 11 C s 169 -3.182214 7 C s 195 -2.616330 8 C px 283 2.614273 11 C py 133 -2.474736 5 C pz Vector 405 Occ=0.000000D+00 E= 4.001049D+00 MO Center= -4.3D-01, 4.5D-02, -4.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.513881 4 C s 126 -4.397776 5 C s 122 2.317697 5 C s 169 2.317916 7 C s 145 2.147683 5 C dzz 269 -2.134699 10 C dyy 238 -2.013798 9 C dxy 194 1.884667 8 C s 282 1.726057 11 C px 546 -1.599748 23 H s Vector 406 Occ=0.000000D+00 E= 4.015079D+00 MO Center= -1.1D+00, -1.5D-02, -2.3D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.473270 11 C s 132 3.356680 5 C py 195 2.553990 8 C px 39 -2.246092 2 N s 426 2.238669 16 N s 430 -2.169842 16 N s 98 -2.147219 4 C px 128 2.048328 5 C py 223 -2.022792 9 C s 43 1.672198 2 N s Vector 407 Occ=0.000000D+00 E= 4.030197D+00 MO Center= -3.1D-01, 2.9D-01, -4.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.675293 8 C s 126 -5.639065 5 C s 223 -5.612253 9 C s 252 4.640445 10 C s 128 -3.322644 5 C py 296 2.521124 11 C dxy 112 2.386573 4 C dxy 254 2.386765 10 C py 144 -2.364720 5 C dyz 269 -2.032294 10 C dyy Vector 408 Occ=0.000000D+00 E= 4.078669D+00 MO Center= -5.2D-01, -1.6D-01, -7.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.209585 7 C s 194 -3.071509 8 C s 169 -2.768585 7 C s 147 -2.691463 6 H s 269 -2.365985 10 C dyy 397 2.253039 15 O s 238 -2.166495 9 C dxy 142 -2.047332 5 C dxz 296 1.998054 11 C dxy 122 1.870203 5 C s Vector 409 Occ=0.000000D+00 E= 4.084032D+00 MO Center= -2.4D-01, -7.3D-02, -2.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.101894 11 C s 238 3.507470 9 C dxy 252 -3.023332 10 C s 112 2.844697 4 C dxy 296 2.735766 11 C dxy 97 -2.580714 4 C s 196 2.502813 8 C py 427 -2.370968 16 N px 209 2.279563 8 C dxy 10 -2.233444 1 O s Vector 410 Occ=0.000000D+00 E= 4.114130D+00 MO Center= 6.0D-01, -1.2D+00, 5.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.373796 7 C s 169 2.521215 7 C s 281 2.255642 11 C s 194 -2.117586 8 C s 254 2.024254 10 C py 130 -1.800595 5 C s 97 -1.609456 4 C s 267 1.503835 10 C dxy 99 -1.478382 4 C py 133 1.480980 5 C pz Vector 411 Occ=0.000000D+00 E= 4.142193D+00 MO Center= 3.7D-01, -2.9D-01, 6.6D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.187625 10 C s 238 -2.770001 9 C dxy 281 -2.461580 11 C s 169 -2.146640 7 C s 254 -2.080627 10 C py 241 -1.910352 9 C dyz 397 1.744808 15 O s 93 1.566536 4 C s 111 1.558637 4 C dxx 194 1.541682 8 C s Vector 412 Occ=0.000000D+00 E= 4.159177D+00 MO Center= -8.9D-01, -5.3D-02, -1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.364352 11 C s 97 -4.256423 4 C s 223 -4.093564 9 C s 194 2.401814 8 C s 128 2.329062 5 C py 98 -2.286374 4 C px 277 -2.037849 11 C s 535 2.032562 22 H s 144 1.889519 5 C dyz 169 -1.884875 7 C s Vector 413 Occ=0.000000D+00 E= 4.171276D+00 MO Center= -5.2D-01, -3.1D-01, -8.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.185049 11 C s 254 3.166322 10 C py 296 2.545361 11 C dxy 535 2.541391 22 H s 194 -2.172503 8 C s 169 -2.105836 7 C s 224 -2.003957 9 C px 223 -1.934213 9 C s 93 -1.662850 4 C s 195 -1.626168 8 C px Vector 414 Occ=0.000000D+00 E= 4.212789D+00 MO Center= -3.3D-01, 6.1D-03, -5.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.465531 5 C s 223 -6.668663 9 C s 195 4.723444 8 C px 194 4.368590 8 C s 224 4.328408 9 C px 277 -3.572758 11 C s 269 3.528070 10 C dyy 93 3.325729 4 C s 98 3.212790 4 C px 295 -3.140227 11 C dxx Vector 415 Occ=0.000000D+00 E= 4.244258D+00 MO Center= -3.8D-01, -2.3D-01, -8.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 4.047037 22 H s 223 3.767684 9 C s 281 3.534214 11 C s 298 -3.362191 11 C dyy 277 -3.231042 11 C s 194 -3.213697 8 C s 252 -3.061758 10 C s 296 2.551121 11 C dxy 219 -2.241628 9 C s 114 1.983060 4 C dyy Vector 416 Occ=0.000000D+00 E= 4.246164D+00 MO Center= -2.3D-01, 4.3D-02, -8.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.620452 11 C s 252 -7.117232 10 C s 223 7.053786 9 C s 126 -4.886111 5 C s 97 -3.719905 4 C s 277 -3.585670 11 C s 269 2.940831 10 C dyy 98 -2.751032 4 C px 282 -2.678990 11 C px 295 -2.452949 11 C dxx Vector 417 Occ=0.000000D+00 E= 4.276766D+00 MO Center= -2.7D-01, -1.2D-01, -1.1D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.576587 11 C s 426 -1.857681 16 N s 252 -1.633432 10 C s 266 1.569961 10 C dxx 223 -1.470549 9 C s 208 -1.398200 8 C dxx 128 1.322625 5 C py 167 -1.328464 7 C py 194 1.313480 8 C s 126 1.265476 5 C s Vector 418 Occ=0.000000D+00 E= 4.288536D+00 MO Center= -1.2D+00, -1.2D-01, -1.9D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.615338 5 C s 252 -3.213546 10 C s 97 -3.089564 4 C s 430 2.743376 16 N s 165 2.595196 7 C s 169 2.216715 7 C s 296 -2.024596 11 C dxy 196 1.968931 8 C py 130 -1.808244 5 C s 166 1.768699 7 C px Vector 419 Occ=0.000000D+00 E= 4.296419D+00 MO Center= -5.2D-01, 2.2D-02, -1.0D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 3.848153 22 H s 252 3.002667 10 C s 298 -3.009216 11 C dyy 209 2.809777 8 C dxy 169 2.736463 7 C s 296 2.650734 11 C dxy 127 -2.519048 5 C px 128 -2.405832 5 C py 97 2.269403 4 C s 190 2.182793 8 C s Vector 420 Occ=0.000000D+00 E= 4.308063D+00 MO Center= -3.7D-01, -2.8D-02, -1.0D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.807501 10 C s 194 -3.091373 8 C s 535 1.932512 22 H s 209 -1.818377 8 C dxy 296 1.626945 11 C dxy 248 -1.525795 10 C s 112 1.478832 4 C dxy 97 1.380261 4 C s 169 1.360876 7 C s 397 1.341414 15 O s Vector 421 Occ=0.000000D+00 E= 4.343917D+00 MO Center= -2.0D-01, -2.3D-01, -2.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -5.706278 11 C s 97 5.348917 4 C s 223 3.978426 9 C s 252 -2.568052 10 C s 194 -2.350990 8 C s 426 2.080932 16 N s 248 1.955526 10 C s 98 1.864813 4 C px 401 -1.869990 15 O s 296 -1.860093 11 C dxy Vector 422 Occ=0.000000D+00 E= 4.359658D+00 MO Center= -6.6D-01, 6.2D-03, -4.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 11.030604 10 C s 223 -8.047836 9 C s 194 7.883204 8 C s 126 -7.763784 5 C s 281 -7.692697 11 C s 97 6.715222 4 C s 99 3.646714 4 C py 225 3.565966 9 C py 196 -3.548030 8 C py 127 -3.358485 5 C px Vector 423 Occ=0.000000D+00 E= 4.382226D+00 MO Center= 3.9D-01, 1.2D+00, 2.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 4.398614 23 H s 401 -3.323922 15 O s 224 2.892871 9 C px 254 -2.774994 10 C py 459 -2.204723 17 O s 397 -1.859417 15 O s 238 1.838593 9 C dxy 252 -1.733786 10 C s 282 -1.673352 11 C px 343 -1.524812 13 O s Vector 424 Occ=0.000000D+00 E= 4.397923D+00 MO Center= -2.8D-01, 2.4D-01, 5.8D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -2.946440 10 C s 194 2.736862 8 C s 128 -2.293708 5 C py 266 -1.520103 10 C dxx 169 -1.501020 7 C s 240 1.442180 9 C dyy 316 -1.441292 12 N py 238 1.339839 9 C dxy 14 1.281163 1 O s 459 -1.263749 17 O s Vector 425 Occ=0.000000D+00 E= 4.432793D+00 MO Center= -7.6D-01, 1.4D-01, -1.3D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.401881 5 C s 97 7.652126 4 C s 281 -3.751036 11 C s 99 3.509491 4 C py 165 -3.493963 7 C s 127 -3.260051 5 C px 169 -2.906207 7 C s 194 2.906553 8 C s 546 2.796236 23 H s 252 2.533082 10 C s Vector 426 Occ=0.000000D+00 E= 4.450325D+00 MO Center= -1.2D-01, 7.8D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.237047 11 C s 252 -4.099834 10 C s 97 -3.819033 4 C s 223 3.795735 9 C s 269 -2.867848 10 C dyy 129 2.616900 5 C pz 194 -2.315479 8 C s 237 2.306210 9 C dxx 296 1.720362 11 C dxy 225 -1.663554 9 C py Vector 427 Occ=0.000000D+00 E= 4.458762D+00 MO Center= -9.7D-01, 6.3D-01, -3.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.624244 8 C s 223 -5.980921 9 C s 128 -5.327018 5 C py 97 -3.902202 4 C s 196 -3.646616 8 C py 225 3.351368 9 C py 252 2.526860 10 C s 99 -2.390876 4 C py 397 -2.399768 15 O s 224 2.114941 9 C px Vector 428 Occ=0.000000D+00 E= 4.525796D+00 MO Center= -1.3D+00, 3.4D-01, -3.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.353523 5 C s 97 -7.092159 4 C s 194 -6.257541 8 C s 252 -5.409385 10 C s 196 5.034525 8 C py 223 4.516936 9 C s 129 4.464342 5 C pz 127 3.649416 5 C px 122 -3.610205 5 C s 99 -3.529496 4 C py Vector 429 Occ=0.000000D+00 E= 4.563426D+00 MO Center= -5.5D-01, -2.4D-02, -1.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.724785 8 C s 224 4.111996 9 C px 254 -3.570746 10 C py 126 -3.527110 5 C s 223 -3.351890 9 C s 98 -3.150156 4 C px 128 3.050102 5 C py 238 -2.983816 9 C dxy 195 2.564369 8 C px 283 -2.577044 11 C py Vector 430 Occ=0.000000D+00 E= 4.586491D+00 MO Center= 1.1D+00, -4.9D-01, 3.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.411397 5 C s 225 -3.976031 9 C py 196 3.287530 8 C py 281 -2.947715 11 C s 224 2.768294 9 C px 254 -2.761323 10 C py 316 -2.769639 12 N py 267 2.727603 10 C dxy 372 -2.227567 14 O s 343 2.170390 13 O s Vector 431 Occ=0.000000D+00 E= 4.615132D+00 MO Center= 4.5D-02, -1.2D-01, -5.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.933933 4 C s 252 -3.790782 10 C s 254 3.071437 10 C py 282 2.800958 11 C px 238 2.711936 9 C dxy 283 2.520309 11 C py 126 2.430160 5 C s 269 2.397838 10 C dyy 98 2.291060 4 C px 224 -2.290234 9 C px Vector 432 Occ=0.000000D+00 E= 4.651046D+00 MO Center= 2.5D-01, -6.2D-01, 1.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 5.080929 11 C px 254 4.900859 10 C py 223 -3.992059 9 C s 97 3.496788 4 C s 112 3.102307 4 C dxy 98 2.987386 4 C px 283 2.872246 11 C py 238 -2.690455 9 C dxy 99 -2.647575 4 C py 397 2.454598 15 O s Vector 433 Occ=0.000000D+00 E= 4.712856D+00 MO Center= -2.2D-01, -7.0D-02, -2.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.411386 5 C s 281 7.559329 11 C s 194 -5.493938 8 C s 296 -5.050255 11 C dxy 252 -4.872888 10 C s 97 -4.414560 4 C s 209 3.189150 8 C dxy 122 -3.038791 5 C s 397 3.049553 15 O s 269 3.014291 10 C dyy Vector 434 Occ=0.000000D+00 E= 4.815534D+00 MO Center= -1.0D+00, -6.0D-01, -1.0D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.876694 5 C s 194 -3.321300 8 C s 97 -3.264082 4 C s 223 2.563548 9 C s 122 -2.472274 5 C s 238 2.335659 9 C dxy 281 2.230650 11 C s 169 2.216354 7 C s 209 2.215540 8 C dxy 269 2.145006 10 C dyy Vector 435 Occ=0.000000D+00 E= 4.844102D+00 MO Center= 7.6D-01, -1.3D-01, 9.1D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.772886 5 C s 535 3.876728 22 H s 298 -2.915102 11 C dyy 266 2.879336 10 C dxx 248 2.601684 10 C s 281 -2.368697 11 C s 430 2.300826 16 N s 296 2.230513 11 C dxy 277 -2.192483 11 C s 426 -2.079981 16 N s Vector 436 Occ=0.000000D+00 E= 4.877657D+00 MO Center= -1.2D+00, 1.3D-01, -2.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.019084 16 N s 126 -2.292510 5 C s 39 -1.987275 2 N s 296 1.918494 11 C dxy 114 1.859743 4 C dyy 535 1.846237 22 H s 97 1.818440 4 C s 112 1.787349 4 C dxy 211 -1.757121 8 C dyy 190 -1.656363 8 C s Vector 437 Occ=0.000000D+00 E= 4.933607D+00 MO Center= 7.3D-01, -1.2D-01, 1.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.210666 12 N s 426 -3.418422 16 N s 39 -2.073397 2 N s 112 1.777873 4 C dxy 269 -1.771826 10 C dyy 196 1.655547 8 C py 296 1.638088 11 C dxy 97 1.629254 4 C s 194 1.614424 8 C s 252 -1.611982 10 C s Vector 438 Occ=0.000000D+00 E= 4.969096D+00 MO Center= 1.5D+00, -4.1D-02, 5.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 1.599261 8 C px 97 1.546013 4 C s 322 1.519815 12 N dyz 328 -1.476293 12 N dyz 224 1.338078 9 C px 223 -1.295156 9 C s 426 1.186677 16 N s 281 -1.117105 11 C s 310 1.103755 12 N s 253 -1.083631 10 C px Vector 439 Occ=0.000000D+00 E= 4.985257D+00 MO Center= 5.6D-01, -8.9D-01, 2.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.508931 5 C s 281 -1.931039 11 C s 254 -1.158271 10 C py 320 1.069711 12 N dxz 196 0.935634 8 C py 98 0.926220 4 C px 194 -0.903033 8 C s 326 -0.892582 12 N dxz 49 -0.863727 2 N dxz 252 -0.848673 10 C s Vector 440 Occ=0.000000D+00 E= 4.997615D+00 MO Center= 9.3D-01, -1.0D+00, 3.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 2.045694 7 C s 281 -1.656584 11 C s 130 -1.249541 5 C s 320 1.139366 12 N dxz 223 1.111339 9 C s 326 -1.070368 12 N dxz 254 -0.968435 10 C py 224 0.935877 9 C px 43 0.862609 2 N s 133 0.789755 5 C pz Vector 441 Occ=0.000000D+00 E= 5.013629D+00 MO Center= -4.3D-01, 1.1D+00, 8.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.432023 5 C s 310 1.310152 12 N s 281 -1.284881 11 C s 436 -1.117222 16 N dxz 39 1.110286 2 N s 196 1.079437 8 C py 194 1.063035 8 C s 442 1.053614 16 N dxz 426 -1.042574 16 N s 98 1.002813 4 C px Vector 442 Occ=0.000000D+00 E= 5.016021D+00 MO Center= -8.6D-01, -2.0D+00, -3.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.595398 2 N dyz 57 -1.465254 2 N dyz 97 -1.433947 4 C s 223 -1.005521 9 C s 126 0.983976 5 C s 113 -0.963800 4 C dxz 525 -0.841643 21 H s 54 0.785779 2 N dxy 131 0.704371 5 C px 48 -0.697156 2 N dxy Vector 443 Occ=0.000000D+00 E= 5.037782D+00 MO Center= -1.3D+00, 1.7D+00, -1.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 438 1.486375 16 N dyz 444 -1.371662 16 N dyz 194 1.255829 8 C s 128 1.115779 5 C py 210 0.783529 8 C dxz 132 -0.776377 5 C py 441 0.766189 16 N dxy 126 -0.757002 5 C s 43 -0.729585 2 N s 505 0.721160 19 H s Vector 444 Occ=0.000000D+00 E= 5.127489D+00 MO Center= 4.1D-01, -8.2D-01, 1.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.705680 4 C dxy 296 2.534857 11 C dxy 281 -2.477155 11 C s 126 -2.248698 5 C s 39 2.230506 2 N s 430 2.220384 16 N s 343 1.707181 13 O s 535 1.526103 22 H s 122 1.455327 5 C s 287 1.407003 11 C py Vector 445 Occ=0.000000D+00 E= 5.134783D+00 MO Center= -6.1D-01, 1.4D+00, 3.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.860959 5 C s 281 1.714101 11 C s 296 -1.578981 11 C dxy 112 -1.538204 4 C dxy 39 -1.385835 2 N s 454 -1.185058 17 O pz 14 1.064518 1 O s 287 -0.996561 11 C py 450 0.943783 17 O pz 43 -0.894506 2 N s Vector 446 Occ=0.000000D+00 E= 5.141757D+00 MO Center= 1.3D+00, -9.1D-01, 6.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.419428 5 C s 133 1.024026 5 C pz 194 0.897582 8 C s 367 -0.857974 14 O pz 426 -0.802009 16 N s 372 0.761776 14 O s 228 -0.740898 9 C px 9 0.712278 1 O pz 267 -0.713688 10 C dxy 363 0.703265 14 O pz Vector 447 Occ=0.000000D+00 E= 5.148146D+00 MO Center= 1.1D+00, -9.3D-01, 3.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 1.237384 17 O s 126 1.126042 5 C s 426 -1.110789 16 N s 39 1.029343 2 N s 257 1.032052 10 C px 97 -1.008831 4 C s 267 -1.011750 10 C dxy 250 0.966271 10 C py 430 -0.944419 16 N s 338 0.890690 13 O pz Vector 448 Occ=0.000000D+00 E= 5.155266D+00 MO Center= 2.1D+00, -8.8D-01, 7.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.541099 9 C s 426 -1.177071 16 N s 39 1.159444 2 N s 43 1.104993 2 N s 367 1.091413 14 O pz 250 0.975097 10 C py 194 0.953662 8 C s 267 -0.957888 10 C dxy 238 0.938402 9 C dxy 254 -0.885793 10 C py Vector 449 Occ=0.000000D+00 E= 5.160183D+00 MO Center= -8.7D-01, -4.5D-01, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 -1.306419 2 N px 14 1.252602 1 O s 72 -1.102009 3 O s 128 -0.992620 5 C py 314 -0.975230 12 N s 43 -0.968286 2 N s 103 -0.933421 4 C py 39 -0.905484 2 N s 67 -0.906381 3 O pz 431 0.906142 16 N px Vector 450 Occ=0.000000D+00 E= 5.165052D+00 MO Center= 2.0D-01, 3.1D-01, 1.7D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.688086 2 N s 296 2.447739 11 C dxy 112 2.172003 4 C dxy 128 -1.703469 5 C py 97 -1.608672 4 C s 314 1.577120 12 N s 169 1.373321 7 C s 250 1.359097 10 C py 98 1.336107 4 C px 343 -1.268426 13 O s Vector 451 Occ=0.000000D+00 E= 5.174966D+00 MO Center= -2.0D+00, 2.1D-01, -7.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.007967 9 C s 147 0.921546 6 H s 169 0.921418 7 C s 483 0.908767 18 O pz 316 -0.784664 12 N py 343 0.773517 13 O s 127 0.749895 5 C px 479 -0.721767 18 O pz 432 0.692844 16 N py 123 0.684949 5 C px Vector 452 Occ=0.000000D+00 E= 5.179772D+00 MO Center= 7.6D-01, 7.3D-01, 4.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -2.971591 16 N s 223 2.815357 9 C s 126 2.407896 5 C s 238 2.412716 9 C dxy 252 -2.207320 10 C s 195 -2.033293 8 C px 169 -1.853353 7 C s 267 -1.789212 10 C dxy 250 1.773081 10 C py 224 -1.665995 9 C px Vector 453 Occ=0.000000D+00 E= 5.188855D+00 MO Center= -7.9D-01, -1.2D-01, -3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 1.949909 11 C dxy 169 1.818611 7 C s 238 -1.811488 9 C dxy 130 -1.694558 5 C s 223 -1.576592 9 C s 343 -1.477447 13 O s 209 -1.469254 8 C dxy 165 -1.422809 7 C s 269 -1.393284 10 C dyy 316 1.377071 12 N py Vector 454 Occ=0.000000D+00 E= 5.203753D+00 MO Center= -7.0D-01, -8.3D-01, -4.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.899312 5 C s 72 2.914409 3 O s 43 -2.462342 2 N s 44 2.327456 2 N px 122 -1.625710 5 C s 102 -1.470280 4 C px 194 -1.395624 8 C s 343 1.375032 13 O s 431 1.366717 16 N px 228 1.326939 9 C px Vector 455 Occ=0.000000D+00 E= 5.215911D+00 MO Center= -7.6D-01, 9.6D-01, -6.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.791732 16 N s 169 3.220639 7 C s 126 -2.612789 5 C s 488 -2.550285 18 O s 199 2.488755 8 C px 130 -2.181085 5 C s 343 2.128991 13 O s 287 -1.930475 11 C py 316 -1.920010 12 N py 257 1.896066 10 C px Vector 456 Occ=0.000000D+00 E= 5.228270D+00 MO Center= -4.4D-01, -9.8D-01, -1.1D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.485780 2 N s 169 3.232826 7 C s 102 2.198130 4 C px 130 -1.880007 5 C s 39 -1.823452 2 N s 343 1.701345 13 O s 535 1.638802 22 H s 133 1.565712 5 C pz 316 -1.562702 12 N py 72 -1.522844 3 O s Vector 457 Occ=0.000000D+00 E= 5.232973D+00 MO Center= 3.4D-02, -5.2D-01, -2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.522598 3 O s 44 3.242163 2 N px 14 -3.092782 1 O s 132 -3.093256 5 C py 343 -2.946844 13 O s 286 2.529259 11 C px 488 -2.521633 18 O s 316 2.473794 12 N py 45 -2.095021 2 N py 102 -1.926871 4 C px Vector 458 Occ=0.000000D+00 E= 5.258693D+00 MO Center= 1.3D+00, -4.1D-01, 6.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -4.036230 14 O s 430 -3.875187 16 N s 14 3.679561 1 O s 316 -3.360880 12 N py 314 3.225950 12 N s 43 -2.973246 2 N s 459 2.905197 17 O s 286 -2.729183 11 C px 44 -2.403429 2 N px 200 2.233376 8 C py Vector 459 Occ=0.000000D+00 E= 5.271762D+00 MO Center= 3.0D-01, 1.0D+00, 1.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.348170 8 C s 314 -2.955999 12 N s 430 -2.960839 16 N s 459 2.747205 17 O s 126 -2.497454 5 C s 372 2.355045 14 O s 224 2.224280 9 C px 43 2.133022 2 N s 195 1.699708 8 C px 14 -1.633919 1 O s Vector 460 Occ=0.000000D+00 E= 5.280379D+00 MO Center= -1.6D+00, 1.5D+00, -6.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 4.573358 18 O s 431 3.532333 16 N px 430 -3.475785 16 N s 132 2.425596 5 C py 459 -2.182374 17 O s 199 -1.913228 8 C px 228 1.873942 9 C px 43 1.791226 2 N s 72 -1.722938 3 O s 433 1.620479 16 N pz Vector 461 Occ=0.000000D+00 E= 5.294841D+00 MO Center= -1.3D+00, -1.3D+00, -9.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.391541 2 N s 72 -3.823076 3 O s 126 3.393560 5 C s 44 -2.489768 2 N px 223 -2.372751 9 C s 102 2.254173 4 C px 296 1.839559 11 C dxy 114 1.711933 4 C dyy 535 1.671471 22 H s 426 1.623737 16 N s Vector 462 Occ=0.000000D+00 E= 5.375970D+00 MO Center= 4.2D-01, -6.7D-01, 1.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.140208 5 C s 310 -5.949077 12 N s 39 -5.463716 2 N s 281 4.091115 11 C s 426 -3.647383 16 N s 223 3.568699 9 C s 122 -3.185960 5 C s 269 2.851200 10 C dyy 277 -2.656713 11 C s 248 2.280809 10 C s Vector 463 Occ=0.000000D+00 E= 5.517106D+00 MO Center= -7.7D-01, -4.2D-01, -1.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.617714 2 N s 426 -8.292964 16 N s 223 5.663972 9 C s 196 3.862359 8 C py 225 -3.870682 9 C py 99 3.624370 4 C py 310 -3.596206 12 N s 254 -2.774781 10 C py 281 -2.389692 11 C s 43 -2.370800 2 N s Vector 464 Occ=0.000000D+00 E= 5.534517D+00 MO Center= 5.6D-01, 5.0D-01, 3.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 8.834430 12 N s 426 -7.905438 16 N s 253 -4.520817 10 C px 281 -3.736644 11 C s 194 3.646172 8 C s 39 -3.566983 2 N s 224 2.604622 9 C px 97 2.437980 4 C s 248 -2.430175 10 C s 196 2.390523 8 C py Vector 465 Occ=0.000000D+00 E= 5.586733D+00 MO Center= 4.1D-01, -3.3D-01, 2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.065035 7 C s 252 2.579026 10 C s 253 -2.425049 10 C px 126 -2.353195 5 C s 281 -2.101922 11 C s 97 2.034543 4 C s 54 1.931038 2 N dxy 196 -1.926539 8 C py 225 1.928894 9 C py 194 1.888548 8 C s Vector 466 Occ=0.000000D+00 E= 5.596790D+00 MO Center= 3.9D-01, -5.6D-02, 2.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 2.454823 12 N dxy 267 2.440395 10 C dxy 223 -2.127582 9 C s 112 -1.728136 4 C dxy 310 1.613175 12 N s 253 -1.498713 10 C px 128 1.460144 5 C py 252 1.264726 10 C s 54 -1.193768 2 N dxy 56 1.097364 2 N dyy Vector 467 Occ=0.000000D+00 E= 5.651520D+00 MO Center= -1.4D+00, 9.1D-01, -1.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 2.811061 16 N dxy 430 -2.511207 16 N s 196 2.442492 8 C py 281 -2.364873 11 C s 428 2.331355 16 N py 195 -2.274861 8 C px 54 1.998950 2 N dxy 209 -1.975673 8 C dxy 223 1.880569 9 C s 99 1.776848 4 C py Vector 468 Occ=0.000000D+00 E= 5.666233D+00 MO Center= 9.3D-01, -1.3D+00, 3.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.609163 10 C px 223 2.506983 9 C s 112 -2.035461 4 C dxy 311 2.040743 12 N px 252 -1.827335 10 C s 41 1.610455 2 N py 54 1.590427 2 N dxy 99 1.581063 4 C py 249 1.445222 10 C px 324 -1.438671 12 N dxx Vector 469 Occ=0.000000D+00 E= 5.779839D+00 MO Center= -1.8D-01, 1.3D+00, 2.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.592914 5 C s 267 3.660506 10 C dxy 209 3.180913 8 C dxy 225 -2.872875 9 C py 325 2.848312 12 N dxy 97 -2.826191 4 C s 238 2.785145 9 C dxy 122 -2.575885 5 C s 196 2.348347 8 C py 212 2.234066 8 C dyz Vector 470 Occ=0.000000D+00 E= 5.800250D+00 MO Center= 1.4D-01, -1.5D+00, 6.4D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.499700 5 C s 112 -4.427586 4 C dxy 267 -3.837119 10 C dxy 296 -3.698967 11 C dxy 325 -2.965685 12 N dxy 194 -2.627863 8 C s 122 -2.432520 5 C s 277 2.376391 11 C s 115 -2.119660 4 C dyz 281 -2.119470 11 C s Vector 471 Occ=0.000000D+00 E= 5.989005D+00 MO Center= 8.4D-01, 2.2D+00, 7.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 4.183771 9 C py 252 4.124174 10 C s 196 -3.532129 8 C py 426 2.591289 16 N s 223 -2.404927 9 C s 401 -2.321494 15 O s 126 -2.308675 5 C s 253 -2.122034 10 C px 546 2.099264 23 H s 254 1.978834 10 C py Vector 472 Occ=0.000000D+00 E= 6.238789D+00 MO Center= -1.6D-01, 2.2D+00, 4.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.419198 8 C s 223 -1.919408 9 C s 252 1.864784 10 C s 224 1.840843 9 C px 238 -1.807553 9 C dxy 426 1.657027 16 N s 195 1.514282 8 C px 196 -1.411277 8 C py 221 -1.382466 9 C py 395 -1.369191 15 O py Vector 473 Occ=0.000000D+00 E= 6.339053D+00 MO Center= -3.3D-01, 1.9D+00, 3.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 2.814163 8 C dxy 238 2.300793 9 C dxy 252 -2.216437 10 C s 430 -1.902421 16 N s 281 1.595006 11 C s 441 -1.581376 16 N dxy 210 1.528995 8 C dxz 223 1.513897 9 C s 424 -1.412834 16 N py 237 -1.363086 9 C dxx Vector 474 Occ=0.000000D+00 E= 6.375917D+00 MO Center= -1.8D-01, -1.6D+00, -2.6D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 2.225680 9 C dxy 269 2.192894 10 C dyy 112 -2.108444 4 C dxy 223 2.060193 9 C s 39 2.002764 2 N s 194 -2.005251 8 C s 126 1.917428 5 C s 277 -1.739703 11 C s 122 -1.656290 5 C s 209 1.583713 8 C dxy Vector 475 Occ=0.000000D+00 E= 6.396388D+00 MO Center= 1.9D+00, -9.5D-01, 6.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 269 2.253015 10 C dyy 126 1.955593 5 C s 327 -1.964949 12 N dyy 97 -1.519875 4 C s 310 1.412711 12 N s 314 -1.398415 12 N s 307 -1.390540 12 N px 43 1.316283 2 N s 238 1.256680 9 C dxy 366 1.256505 14 O py Vector 476 Occ=0.000000D+00 E= 6.479259D+00 MO Center= -1.8D+00, 1.9D+00, -1.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.856789 16 N px 481 1.744450 18 O px 488 1.429096 18 O s 440 -1.374254 16 N dxx 498 1.337152 18 O dxx 459 -1.149704 17 O s 223 1.016007 9 C s 196 -0.959863 8 C py 500 0.959743 18 O dxz 477 -0.927195 18 O px Vector 477 Occ=0.000000D+00 E= 6.508467D+00 MO Center= -1.1D-01, -1.6D+00, -8.4D-04, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.498141 2 N px 98 -1.437097 4 C px 308 1.213604 12 N py 126 -1.180528 5 C s 325 1.147167 12 N dxy 14 -1.111790 1 O s 40 1.090246 2 N px 254 -1.070876 10 C py 282 -1.060246 11 C px 8 -1.036722 1 O py Vector 478 Occ=0.000000D+00 E= 6.523432D+00 MO Center= 1.8D+00, -9.9D-01, 5.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 1.988365 12 N py 325 1.944117 12 N dxy 254 -1.798202 10 C py 281 -1.748564 11 C s 126 1.392019 5 C s 312 1.258742 12 N py 337 1.228243 13 O py 267 1.156258 10 C dxy 343 -1.151105 13 O s 98 1.108896 4 C px Vector 479 Occ=0.000000D+00 E= 6.858654D+00 MO Center= -7.1D-01, -3.5D+00, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.159902 1 O dxz 22 0.829780 1 O dyz 223 0.615259 9 C s 18 -0.565774 1 O dxx 26 -0.565443 1 O dxz 126 0.519323 5 C s 80 -0.515452 3 O dyz 23 0.498893 1 O dzz 169 -0.455770 7 C s 28 -0.418118 1 O dyz Vector 480 Occ=0.000000D+00 E= 6.864223D+00 MO Center= 3.2D+00, -7.8D-01, 1.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 1.169939 14 O dxz 380 0.933565 14 O dyz 310 0.760906 12 N s 351 0.706225 13 O dyz 314 0.619182 12 N s 384 -0.578948 14 O dxz 97 0.486261 4 C s 349 -0.473623 13 O dxz 386 -0.451620 14 O dyz 376 -0.438143 14 O dxx Vector 481 Occ=0.000000D+00 E= 6.873290D+00 MO Center= -5.9D-01, 2.9D+00, 4.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.189902 17 O dxz 169 -0.692607 7 C s 407 0.686041 15 O dxz 126 0.616770 5 C s 471 -0.594519 17 O dxz 467 -0.583269 17 O dyz 409 -0.512633 15 O dyz 281 0.495541 11 C s 463 -0.448767 17 O dxx 133 -0.392638 5 C pz Vector 482 Occ=0.000000D+00 E= 6.893351D+00 MO Center= -5.4D-01, -1.2D+00, -2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.200732 3 O dyz 194 -0.791066 8 C s 349 -0.721674 13 O dxz 86 -0.618865 3 O dyz 128 0.616140 5 C py 546 0.535739 23 H s 22 0.497611 1 O dyz 77 -0.488003 3 O dxy 254 -0.482192 10 C py 314 0.459801 12 N s Vector 483 Occ=0.000000D+00 E= 6.896461D+00 MO Center= 1.7D+00, -4.6D-01, 5.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.708894 11 C s 349 1.133399 13 O dxz 80 0.880809 3 O dyz 546 -0.769202 23 H s 169 0.760356 7 C s 351 -0.640046 13 O dyz 253 0.636786 10 C px 378 0.626080 14 O dxz 252 -0.606700 10 C s 401 0.597784 15 O s Vector 484 Occ=0.000000D+00 E= 6.902454D+00 MO Center= -2.2D+00, 1.6D+00, -3.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.294890 7 C s 496 -1.218842 18 O dyz 223 1.095710 9 C s 252 -0.945756 10 C s 97 -0.778085 4 C s 130 -0.746453 5 C s 148 0.702717 6 H s 131 0.692928 5 C px 502 0.629292 18 O dyz 281 0.600796 11 C s Vector 485 Occ=0.000000D+00 E= 6.963706D+00 MO Center= 2.1D+00, -5.9D-01, 6.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -2.161692 12 N s 126 2.078849 5 C s 43 -1.538285 2 N s 252 1.436397 10 C s 257 0.983445 10 C px 535 0.903203 22 H s 296 0.832919 11 C dxy 169 -0.827477 7 C s 165 -0.756030 7 C s 348 -0.686312 13 O dxy Vector 486 Occ=0.000000D+00 E= 6.971644D+00 MO Center= 5.5D-01, -2.4D+00, 2.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.284444 2 N s 281 2.245354 11 C s 253 1.629940 10 C px 194 -1.226975 8 C s 97 -1.159170 4 C s 314 -1.142569 12 N s 252 -1.106185 10 C s 254 1.012818 10 C py 310 -0.998716 12 N s 169 0.912757 7 C s Vector 487 Occ=0.000000D+00 E= 7.000673D+00 MO Center= 2.3D+00, -7.2D-01, 8.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.837218 11 C s 223 -2.343709 9 C s 128 1.543777 5 C py 97 -1.531408 4 C s 254 1.533142 10 C py 312 -1.508106 12 N py 43 1.268247 2 N s 98 -1.253767 4 C px 339 1.062746 13 O s 195 1.023000 8 C px Vector 488 Occ=0.000000D+00 E= 7.024352D+00 MO Center= -1.9D+00, 1.9D+00, -2.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -2.432133 9 C s 165 2.327838 7 C s 430 2.207020 16 N s 169 1.777742 7 C s 195 1.714464 8 C px 98 1.432673 4 C px 99 -1.360563 4 C py 129 1.299188 5 C pz 199 1.181956 8 C px 426 1.135412 16 N s Vector 489 Occ=0.000000D+00 E= 7.037987D+00 MO Center= -1.2D+00, -1.0D+00, -3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.871380 11 C s 98 -2.061709 4 C px 165 -1.833272 7 C s 169 -1.731285 7 C s 254 1.579972 10 C py 196 -1.500961 8 C py 129 -1.342329 5 C pz 194 1.239945 8 C s 41 -1.075293 2 N py 43 -1.064435 2 N s Vector 490 Occ=0.000000D+00 E= 7.042687D+00 MO Center= -1.6D+00, 1.4D+00, -1.8D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 2.526783 5 C py 223 2.060551 9 C s 194 -1.670336 8 C s 196 1.635066 8 C py 99 1.522735 4 C py 225 -1.488242 9 C py 254 -1.468428 10 C py 169 -1.329219 7 C s 430 -1.282441 16 N s 97 1.037998 4 C s Vector 491 Occ=0.000000D+00 E= 7.052179D+00 MO Center= -1.1D+00, -2.7D+00, -3.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.620158 5 C py 281 -1.264929 11 C s 196 1.223586 8 C py 254 -1.008804 10 C py 22 -0.947710 1 O dyz 194 -0.923503 8 C s 97 0.853273 4 C s 225 -0.787351 9 C py 169 0.740417 7 C s 129 0.702809 5 C pz Vector 492 Occ=0.000000D+00 E= 7.055530D+00 MO Center= 2.6D+00, -6.6D-01, 8.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 380 1.006661 14 O dyz 349 0.813994 13 O dxz 351 0.791250 13 O dyz 386 -0.727753 14 O dyz 378 -0.711897 14 O dxz 328 -0.707146 12 N dyz 357 -0.574580 13 O dyz 355 -0.564933 13 O dxz 252 0.529021 10 C s 281 0.517643 11 C s Vector 493 Occ=0.000000D+00 E= 7.074665D+00 MO Center= -1.3D+00, 2.4D+00, 1.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 -0.919862 18 O dxz 467 0.904888 17 O dyz 169 0.734228 7 C s 409 -0.606565 15 O dyz 500 0.603237 18 O dxz 473 -0.594831 17 O dyz 165 0.562401 7 C s 197 0.530211 8 C pz 429 -0.509950 16 N pz 497 -0.453793 18 O dzz Vector 494 Occ=0.000000D+00 E= 7.086224D+00 MO Center= -8.5D-01, -2.5D+00, -2.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.948533 7 C s 78 0.933077 3 O dxz 22 0.821394 1 O dyz 223 -0.795157 9 C s 281 0.683970 11 C s 84 -0.628023 3 O dxz 20 -0.616933 1 O dxz 133 -0.573447 5 C pz 165 -0.576264 7 C s 28 -0.551295 1 O dyz Vector 495 Occ=0.000000D+00 E= 7.099998D+00 MO Center= 2.7D+00, 7.3D-02, 9.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.484631 11 C s 254 2.272103 10 C py 223 -1.734924 9 C s 351 1.147984 13 O dyz 380 -1.082231 14 O dyz 224 -0.971688 9 C px 283 0.957643 11 C py 97 -0.949262 4 C s 225 0.914021 9 C py 312 -0.807107 12 N py Vector 496 Occ=0.000000D+00 E= 7.100456D+00 MO Center= 8.1D-01, 1.6D+00, 7.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -1.117215 11 C s 126 1.086746 5 C s 169 1.063710 7 C s 409 0.991125 15 O dyz 130 -0.712920 5 C s 406 -0.713879 15 O dxy 415 -0.715968 15 O dyz 133 0.690431 5 C pz 410 0.649330 15 O dzz 43 0.645857 2 N s Vector 497 Occ=0.000000D+00 E= 7.111344D+00 MO Center= -2.4D-01, 2.4D+00, 4.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.998703 15 O dxz 465 -0.740163 17 O dxz 413 -0.687213 15 O dxz 409 -0.678541 15 O dyz 494 0.665221 18 O dxz 223 0.513265 9 C s 500 -0.511835 18 O dxz 471 0.470857 17 O dxz 415 0.460254 15 O dyz 442 -0.420221 16 N dxz Vector 498 Occ=0.000000D+00 E= 7.178807D+00 MO Center= 1.4D+00, -1.3D+00, 4.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.055078 5 C py 312 0.855874 12 N py 254 -0.798447 10 C py 77 -0.781107 3 O dxy 195 0.673546 8 C px 224 0.648671 9 C px 165 0.614451 7 C s 252 0.590022 10 C s 98 -0.585419 4 C px 350 -0.585426 13 O dyy Vector 499 Occ=0.000000D+00 E= 7.188751D+00 MO Center= 4.6D-01, -1.8D+00, 1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.824911 11 C s 97 -1.588286 4 C s 283 1.161076 11 C py 126 1.146275 5 C s 196 -1.006368 8 C py 252 -1.008515 10 C s 99 -0.998551 4 C py 77 0.986042 3 O dxy 296 -0.932159 11 C dxy 128 -0.912333 5 C py Vector 500 Occ=0.000000D+00 E= 7.204143D+00 MO Center= -1.6D+00, 2.5D+00, 7.9D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.762869 8 C s 493 1.297553 18 O dxy 128 -1.177671 5 C py 464 -1.097154 17 O dxy 281 -0.965460 11 C s 499 -0.964260 18 O dxy 470 0.847005 17 O dxy 224 0.828015 9 C px 455 -0.779726 17 O s 98 0.711227 4 C px Vector 501 Occ=0.000000D+00 E= 7.267159D+00 MO Center= -8.3D-01, 2.7D+00, 3.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.318779 16 N s 455 -2.015991 17 O s 238 1.157731 9 C dxy 195 1.145678 8 C px 223 -0.934399 9 C s 126 0.907412 5 C s 43 0.838621 2 N s 314 0.819988 12 N s 209 0.806203 8 C dxy 474 0.807571 17 O dzz Vector 502 Occ=0.000000D+00 E= 7.315890D+00 MO Center= 7.5D-01, -7.4D-01, 3.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.344233 2 N s 310 1.889367 12 N s 169 1.612529 7 C s 43 1.582435 2 N s 99 1.511416 4 C py 311 -1.515473 12 N px 41 1.491571 2 N py 281 -1.416990 11 C s 430 1.415200 16 N s 253 -1.276787 10 C px Vector 503 Occ=0.000000D+00 E= 7.351832D+00 MO Center= 1.3D-01, -1.6D+00, 8.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.490918 2 N s 310 -3.256736 12 N s 223 2.930344 9 C s 97 -2.849431 4 C s 99 2.854143 4 C py 253 2.224436 10 C px 41 1.994796 2 N py 43 1.979637 2 N s 252 1.809981 10 C s 195 -1.735661 8 C px Vector 504 Occ=0.000000D+00 E= 7.356820D+00 MO Center= -1.1D-01, 2.0D+00, 4.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 3.652551 12 N s 430 -3.442033 16 N s 426 -3.412263 16 N s 194 3.061617 8 C s 253 -2.708897 10 C px 281 -2.635717 11 C s 397 -2.202112 15 O s 428 2.094425 16 N py 196 1.721337 8 C py 195 -1.664098 8 C px Vector 505 Occ=0.000000D+00 E= 7.485713D+00 MO Center= 5.3D-01, 1.9D+00, 6.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.064662 15 O s 426 -4.741112 16 N s 225 -4.656984 9 C py 252 -4.444080 10 C s 196 3.573330 8 C py 398 -2.468042 15 O px 219 -2.416301 9 C s 223 2.315593 9 C s 240 -2.295366 9 C dyy 126 2.251050 5 C s Vector 506 Occ=0.000000D+00 E= 7.513188D+00 MO Center= 5.2D-01, 1.5D+00, 5.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 4.948569 15 O s 223 3.972893 9 C s 225 -3.900989 9 C py 126 3.633880 5 C s 281 3.297230 11 C s 253 3.156187 10 C px 194 -2.953907 8 C s 252 -2.854912 10 C s 196 2.784993 8 C py 219 -2.151677 9 C s Vector 507 Occ=0.000000D+00 E= 7.521659D+00 MO Center= -8.1D-01, -2.0D+00, -2.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.339739 2 N s 68 3.063314 3 O s 10 2.295056 1 O s 281 -2.268802 11 C s 368 1.960750 14 O s 484 -1.537778 18 O s 69 1.491936 3 O px 312 1.492069 12 N py 41 1.474886 2 N py 35 -1.372797 2 N s Vector 508 Occ=0.000000D+00 E= 7.528695D+00 MO Center= 1.4D+00, -4.0D-01, 5.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 3.354882 14 O s 314 2.289525 12 N s 484 -1.871826 18 O s 430 -1.728608 16 N s 10 -1.680767 1 O s 370 1.599472 14 O py 311 -1.556499 12 N px 253 -1.479040 10 C px 43 -1.451929 2 N s 281 -1.371836 11 C s Vector 509 Occ=0.000000D+00 E= 7.548410D+00 MO Center= 1.1D+00, 4.4D-01, 6.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 3.609462 13 O s 312 -3.290493 12 N py 254 3.250353 10 C py 455 -3.082684 17 O s 10 2.764062 1 O s 368 -2.705854 14 O s 225 2.079464 9 C py 196 -1.953987 8 C py 223 -1.646990 9 C s 98 1.573045 4 C px Vector 510 Occ=0.000000D+00 E= 7.573712D+00 MO Center= 1.9D-01, -7.4D-01, 1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.280075 9 C s 281 -4.808865 11 C s 68 -3.765585 3 O s 312 3.478704 12 N py 339 -3.386786 13 O s 10 3.228142 1 O s 98 3.232677 4 C px 40 -2.952962 2 N px 254 -2.917640 10 C py 368 2.879509 14 O s Vector 511 Occ=0.000000D+00 E= 7.582819D+00 MO Center= -1.4D+00, 4.0D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.344039 5 C s 223 -4.692971 9 C s 484 -4.188646 18 O s 455 4.118592 17 O s 98 3.772403 4 C px 195 3.789414 8 C px 427 -3.659208 16 N px 281 -3.616737 11 C s 10 3.581137 1 O s 68 -3.181676 3 O s Vector 512 Occ=0.000000D+00 E= 7.666220D+00 MO Center= -2.5D-02, 2.6D+00, 5.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -2.892041 16 N s 484 -2.842104 18 O s 194 2.787384 8 C s 427 -2.295141 16 N px 126 2.123756 5 C s 196 1.851944 8 C py 238 1.856174 9 C dxy 223 -1.781051 9 C s 455 1.708049 17 O s 209 1.548141 8 C dxy Vector 513 Occ=0.000000D+00 E= 7.693565D+00 MO Center= 9.9D-01, 2.3D+00, 8.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.239250 9 C px 195 2.688696 8 C px 399 2.409264 15 O py 412 -2.369256 15 O dxy 401 -2.350308 15 O s 545 -2.240543 23 H s 194 1.951644 8 C s 551 -1.807472 23 H px 406 1.782264 15 O dxy 254 -1.739892 10 C py Vector 514 Occ=0.000000D+00 E= 8.769939D+00 MO Center= 6.9D-01, -4.7D-01, 2.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.435784 11 C s 252 3.634044 10 C s 248 3.456673 10 C s 97 3.432456 4 C s 219 2.944308 9 C s 314 -2.714272 12 N s 281 2.368324 11 C s 93 2.284943 4 C s 223 2.224530 9 C s 169 2.112792 7 C s Vector 515 Occ=0.000000D+00 E= 8.809980D+00 MO Center= 1.6D-01, 2.8D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.208850 9 C s 194 4.055650 8 C s 223 3.406995 9 C s 97 -3.076537 4 C s 190 2.938068 8 C s 277 -2.760152 11 C s 93 -2.600714 4 C s 430 -2.328779 16 N s 43 2.252312 2 N s 236 -2.097824 9 C dzz Vector 516 Occ=0.000000D+00 E= 8.939560D+00 MO Center= -1.9D-01, 9.3D-03, -4.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.531648 10 C s 165 5.179455 7 C s 194 -3.727456 8 C s 97 -3.176213 4 C s 248 3.177876 10 C s 190 -3.133311 8 C s 169 2.863360 7 C s 126 -2.775781 5 C s 161 2.777440 7 C s 430 2.686453 16 N s Vector 517 Occ=0.000000D+00 E= 8.972690D+00 MO Center= -7.2D-01, -7.5D-02, -1.3D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.896357 7 C s 126 -5.750542 5 C s 169 5.631115 7 C s 161 3.954367 7 C s 252 -3.649738 10 C s 130 -2.484969 5 C s 97 2.348728 4 C s 173 -2.334183 7 C dxx 182 -2.343650 7 C dyy 176 -2.331793 7 C dyy Vector 518 Occ=0.000000D+00 E= 9.011972D+00 MO Center= -1.2D+00, -6.8D-02, -1.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.668269 5 C s 122 4.234865 5 C s 169 4.196399 7 C s 161 3.426241 7 C s 140 -2.999122 5 C dxx 143 -2.949243 5 C dyy 145 -2.860306 5 C dzz 139 -2.753160 5 C dzz 134 -2.707770 5 C dxx 137 -2.697063 5 C dyy Vector 519 Occ=0.000000D+00 E= 9.038172D+00 MO Center= -4.3D-02, 2.1D-01, 7.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.435361 8 C s 223 -7.023120 9 C s 97 -4.501971 4 C s 281 3.583496 11 C s 190 2.941469 8 C s 252 2.652182 10 C s 93 -2.635023 4 C s 219 -2.629175 9 C s 126 -2.337702 5 C s 277 2.177506 11 C s Vector 520 Occ=0.000000D+00 E= 9.137679D+00 MO Center= 3.5D-01, -5.9D-01, 1.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.934640 11 C s 97 7.377236 4 C s 252 6.921182 10 C s 223 -5.423149 9 C s 126 -5.040685 5 C s 194 4.592716 8 C s 277 -3.092627 11 C s 93 2.424481 4 C s 248 2.258448 10 C s 300 1.857781 11 C dzz Vector 521 Occ=0.000000D+00 E= 1.283879D+01 MO Center= 7.2D-01, -1.2D+00, 2.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 -5.325048 12 N s 39 5.226570 2 N s 306 -4.681198 12 N s 35 4.649439 2 N s 318 2.252511 12 N dxx 323 2.254976 12 N dzz 52 -2.232312 2 N dzz 47 -2.220752 2 N dxx 50 -2.230276 2 N dyy 321 2.231565 12 N dyy Vector 522 Occ=0.000000D+00 E= 1.285193D+01 MO Center= 7.0D-01, -5.5D-01, 3.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.439319 12 N s 306 4.681578 12 N s 39 4.480905 2 N s 35 3.873465 2 N s 426 -3.255050 16 N s 422 -2.801665 16 N s 318 -2.266853 12 N dxx 323 -2.269808 12 N dzz 321 -2.249295 12 N dyy 327 -1.926353 12 N dyy Vector 523 Occ=0.000000D+00 E= 1.287973D+01 MO Center= -1.3D+00, 1.2D+00, -9.0D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.411196 16 N s 422 5.798274 16 N s 39 3.752387 2 N s 35 2.855162 2 N s 434 -2.851522 16 N dxx 437 -2.859407 16 N dyy 439 -2.863067 16 N dzz 440 -2.486891 16 N dxx 445 -2.497513 16 N dzz 443 -2.455007 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.792829D+01 MO Center= 8.8D-01, -7.9D-01, 4.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -5.056064 12 N s 43 4.877142 2 N s 364 -3.472465 14 O s 339 -3.382310 13 O s 335 -3.355802 13 O s 64 3.333542 3 O s 368 -3.277937 14 O s 6 3.261548 1 O s 343 3.268601 13 O s 10 3.232559 1 O s Vector 525 Occ=0.000000D+00 E= 1.795269D+01 MO Center= -6.2D-01, 2.2D+00, 3.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.231850 16 N s 451 4.976098 17 O s 455 4.909678 17 O s 459 -4.275672 17 O s 480 3.970175 18 O s 484 3.814536 18 O s 314 -3.724022 12 N s 488 -3.546527 18 O s 223 -2.620453 9 C s 397 -2.542416 15 O s Vector 526 Occ=0.000000D+00 E= 1.796505D+01 MO Center= 5.0D-01, -1.8D+00, 1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.137306 2 N s 314 5.586502 12 N s 64 4.095466 3 O s 68 4.039652 3 O s 6 3.986351 1 O s 10 3.983976 1 O s 14 -3.876965 1 O s 335 3.521282 13 O s 339 3.512949 13 O s 72 -3.495040 3 O s Vector 527 Occ=0.000000D+00 E= 1.802997D+01 MO Center= 1.3D-01, 1.9D+00, 5.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.491314 15 O s 393 5.729371 15 O s 430 5.285765 16 N s 488 -4.599197 18 O s 484 4.309492 18 O s 480 4.018739 18 O s 223 3.742834 9 C s 314 3.035641 12 N s 252 -2.687727 10 C s 405 -2.605078 15 O dxx Vector 528 Occ=0.000000D+00 E= 1.814374D+01 MO Center= 1.1D+00, -1.5D+00, 3.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.760044 1 O s 343 -5.568964 13 O s 372 5.475767 14 O s 72 -4.929417 3 O s 316 4.494437 12 N py 10 -4.366690 1 O s 368 -4.336119 14 O s 339 4.313786 13 O s 68 3.922920 3 O s 335 3.795571 13 O s Vector 529 Occ=0.000000D+00 E= 1.815507D+01 MO Center= 4.8D-01, -1.3D+00, 2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -5.862429 3 O s 14 5.640240 1 O s 343 5.433588 13 O s 372 -5.329408 14 O s 316 -4.784272 12 N py 68 4.462001 3 O s 10 -4.317940 1 O s 44 -4.157531 2 N px 339 -4.027127 13 O s 368 3.967825 14 O s Vector 530 Occ=0.000000D+00 E= 1.818421D+01 MO Center= -1.2D+00, 2.3D+00, 1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.010871 17 O s 488 -6.705662 18 O s 455 -6.176819 17 O s 484 5.338352 18 O s 451 -4.870260 17 O s 480 4.275064 18 O s 431 -4.234949 16 N px 432 -3.652398 16 N py 397 -2.771553 15 O s 72 -2.628664 3 O s Vector 531 Occ=0.000000D+00 E= 3.554521D+01 MO Center= -1.1D+00, -7.0D-02, -2.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.670066 7 C s 169 5.773147 7 C s 161 5.278428 7 C s 157 -4.293699 7 C s 126 3.318600 5 C s 184 -2.948331 7 C dzz 182 -2.845244 7 C dyy 133 2.758837 5 C pz 179 -2.762946 7 C dxx 178 -2.654444 7 C dzz Vector 532 Occ=0.000000D+00 E= 3.569889D+01 MO Center= 3.7D-01, -3.5D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.473112 11 C s 194 4.163353 8 C s 97 4.043861 4 C s 252 3.835211 10 C s 126 3.720429 5 C s 169 3.279187 7 C s 219 3.030739 9 C s 273 -2.685657 11 C s 281 2.617712 11 C s 314 -2.187637 12 N s Vector 533 Occ=0.000000D+00 E= 3.615515D+01 MO Center= 3.9D-01, -2.5D-02, 2.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.174341 9 C s 277 -3.964455 11 C s 223 3.271092 9 C s 281 -3.262117 11 C s 215 -2.874549 9 C s 194 2.851094 8 C s 273 2.732010 11 C s 97 -2.416288 4 C s 190 2.218173 8 C s 237 -2.094074 9 C dxx Vector 534 Occ=0.000000D+00 E= 3.625137D+01 MO Center= -7.2D-03, 3.0D-01, -8.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.994448 10 C s 194 -6.064603 8 C s 126 4.170086 5 C s 165 -3.893536 7 C s 281 -3.438051 11 C s 190 -3.190521 8 C s 248 3.129470 10 C s 314 -3.111330 12 N s 186 2.814240 8 C s 244 -2.771439 10 C s Vector 535 Occ=0.000000D+00 E= 3.634843D+01 MO Center= -1.4D-01, -4.1D-01, -5.0D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.147059 4 C s 223 5.285943 9 C s 194 -4.835708 8 C s 252 -3.893980 10 C s 93 3.724750 4 C s 281 -3.329889 11 C s 89 -3.258062 4 C s 43 -3.058166 2 N s 114 -2.838159 4 C dyy 116 -2.347112 4 C dzz Vector 536 Occ=0.000000D+00 E= 3.669130D+01 MO Center= -1.7D-01, -9.8D-02, -2.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.257086 5 C s 252 -5.126773 10 C s 122 4.356120 5 C s 223 4.131788 9 C s 281 3.870407 11 C s 248 -3.818654 10 C s 165 -3.454602 7 C s 118 -3.370454 5 C s 97 -3.341428 4 C s 194 -3.226088 8 C s Vector 537 Occ=0.000000D+00 E= 3.684760D+01 MO Center= -2.6D-01, -6.7D-02, -1.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.432542 5 C s 97 4.059558 4 C s 194 3.842052 8 C s 165 -3.420107 7 C s 223 -3.161010 9 C s 93 3.133047 4 C s 281 -3.022280 11 C s 190 2.999398 8 C s 219 -2.816098 9 C s 43 -2.586288 2 N s Vector 538 Occ=0.000000D+00 E= 5.106904D+01 MO Center= 8.6D-03, -1.4D+00, 2.9D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.641752 2 N s 310 -4.677051 12 N s 35 4.178270 2 N s 31 -3.492106 2 N s 306 -2.995268 12 N s 302 2.482143 12 N s 426 -2.408289 16 N s 58 -2.188161 2 N dzz 56 -2.157449 2 N dyy 53 -2.135939 2 N dxx Vector 539 Occ=0.000000D+00 E= 5.113227D+01 MO Center= 7.0D-01, 7.1D-01, 4.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.314008 12 N s 426 -5.851010 16 N s 306 3.837552 12 N s 422 -3.409026 16 N s 302 -3.223970 12 N s 418 2.938129 16 N s 39 2.129230 2 N s 329 -2.047788 12 N dzz 324 -2.022686 12 N dxx 327 -1.967389 12 N dyy Vector 540 Occ=0.000000D+00 E= 5.140064D+01 MO Center= -6.0D-01, 1.5D-01, 8.3D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.826295 16 N s 39 5.750388 2 N s 310 3.759786 12 N s 422 3.602250 16 N s 418 -3.141997 16 N s 35 3.008854 2 N s 31 -2.620463 2 N s 306 2.351985 12 N s 440 -2.089751 16 N dxx 445 -2.095367 16 N dzz Vector 541 Occ=0.000000D+00 E= 6.772045D+01 MO Center= 1.2D+00, -1.4D+00, 4.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.920247 12 N s 43 -6.121510 2 N s 368 4.035767 14 O s 343 -3.953048 13 O s 339 3.686077 13 O s 10 -3.570656 1 O s 372 -3.407464 14 O s 68 -3.315387 3 O s 72 3.314914 3 O s 14 3.170716 1 O s Vector 542 Occ=0.000000D+00 E= 6.784373D+01 MO Center= -9.0D-02, 9.0D-01, 2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.301649 16 N s 314 -5.659575 12 N s 43 -4.083595 2 N s 455 3.932661 17 O s 459 -3.793516 17 O s 484 3.145592 18 O s 343 3.053232 13 O s 488 -3.008939 18 O s 339 -2.973151 13 O s 68 -2.752693 3 O s Vector 543 Occ=0.000000D+00 E= 6.789964D+01 MO Center= -4.5D-01, 6.3D-04, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.743016 2 N s 430 6.759227 16 N s 314 4.173507 12 N s 459 -3.719632 17 O s 14 -3.694408 1 O s 455 3.678584 17 O s 10 3.565312 1 O s 484 2.952810 18 O s 68 2.937140 3 O s 72 -2.853903 3 O s Vector 544 Occ=0.000000D+00 E= 6.824010D+01 MO Center= -2.9D-01, 2.1D+00, 3.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -6.636273 18 O s 397 6.410123 15 O s 484 5.339604 18 O s 430 4.626450 16 N s 223 4.404951 9 C s 393 3.716618 15 O s 389 -3.281767 15 O s 431 -3.201156 16 N px 480 3.158977 18 O s 252 -2.990047 10 C s Vector 545 Occ=0.000000D+00 E= 6.848515D+01 MO Center= 1.9D+00, -8.8D-01, 6.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 7.446350 13 O s 372 -7.347772 14 O s 316 -6.245583 12 N py 368 5.249741 14 O s 339 -5.215823 13 O s 14 -5.065423 1 O s 72 3.963778 3 O s 10 3.520046 1 O s 335 -3.034799 13 O s 364 3.003391 14 O s Vector 546 Occ=0.000000D+00 E= 6.855633D+01 MO Center= -2.2D-01, -2.2D+00, -6.6D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -7.981063 3 O s 14 7.813477 1 O s 44 -5.686201 2 N px 68 5.637385 3 O s 10 -5.414737 1 O s 343 4.982160 13 O s 372 -4.876632 14 O s 316 -4.525791 12 N py 339 -3.384345 13 O s 368 3.297861 14 O s Vector 547 Occ=0.000000D+00 E= 6.879414D+01 MO Center= -8.2D-01, 2.5D+00, 3.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.117226 17 O s 488 -6.650642 18 O s 455 -6.587527 17 O s 484 4.773344 18 O s 397 -4.669568 15 O s 431 -4.495150 16 N px 432 -4.221750 16 N py 451 -3.372415 17 O s 447 3.016401 17 O s 433 -2.812868 16 N pz center of mass -------------- x = 0.04576866 y = 0.00857753 z = 0.05185856 moments of inertia (a.u.) ------------------ 4060.201325732382 5.897500959190 -1056.657408545150 5.897500959190 3651.587786324573 -339.020887427209 -1056.657408545150 -339.020887427209 6385.837907971633 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 -0.299358 -0.915582 -0.915582 1.531805 1 0 1 0 0.296281 -0.593421 -0.593421 1.483122 1 0 0 1 -0.600562 -0.135222 -0.135222 -0.330117 2 2 0 0 -106.856635 -812.376328 -812.376328 1517.896021 2 1 1 0 0.708906 2.844589 2.844589 -4.980272 2 1 0 1 -10.125855 -279.758358 -279.758358 549.390860 2 0 2 0 -107.484511 -916.568767 -916.568767 1725.653023 2 0 1 1 -2.428664 -87.405795 -87.405795 172.382926 2 0 0 2 -75.616703 -223.547358 -223.547358 371.478013 Line search: step= 1.00 grad=-1.4D-06 hess= 7.3D-07 energy= -961.313364 mode=accept new step= 1.00 predicted energy= -961.313364 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 18 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.53325693 -3.67182622 -0.07931603 2 N 7.0000 -1.13738082 -2.64165783 -0.41670789 3 O 8.0000 -2.28559006 -2.66552907 -0.89409994 4 C 6.0000 -0.51701811 -1.36649385 -0.26069995 5 C 6.0000 -1.26084687 -0.15147319 -0.74204488 6 H 1.0000 -2.30649874 -0.23156218 -0.45073938 7 C 6.0000 -1.22066197 -0.03612219 -2.28609188 8 C 6.0000 -0.68139188 1.07911590 -0.07996742 9 C 6.0000 0.63278848 1.13820485 0.44247949 10 C 6.0000 1.38089637 -0.07456129 0.50648347 11 C 6.0000 0.73425336 -1.30421639 0.25764636 12 N 7.0000 2.74253499 -0.12010213 0.93144296 13 O 8.0000 3.39149213 0.92823597 1.01557859 14 O 8.0000 3.23944596 -1.23504415 1.18019743 15 O 8.0000 1.12052780 2.26359174 0.91881774 16 N 7.0000 -1.48881678 2.19742735 -0.04964483 17 O 8.0000 -1.04670720 3.30618615 0.43950902 18 O 8.0000 -2.64630395 2.14563388 -0.49899457 19 H 1.0000 -1.68310836 -0.91154973 -2.73868195 20 H 1.0000 -0.18952539 0.03738483 -2.63429717 21 H 1.0000 -1.76531999 0.84987034 -2.60816046 22 H 1.0000 1.25860733 -2.21265028 0.50256414 23 H 1.0000 0.35710168 2.92696047 0.81862362 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1268.8116792700 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.5318052458 1.4831220592 -0.3301170501 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.93967E-07 Largest S eigenvalue : 5.55650E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.94D-07 9.95D-07 1.18D-06 1.68D-06 3.89D-06 5.56D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 24273.6 Time prior to 1st pass: 24273.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.3133643132 -2.23D+03 3.78D-06 8.26D-07 24363.5 d= 0,ls=0.0,diis 2 -961.3133637928 5.20D-07 2.75D-06 6.06D-06 24454.9 Total DFT energy = -961.313363792812 One electron energy = -3851.794819351261 Coulomb energy = 1742.908896476729 Exchange-Corr. energy = -121.239120188298 Nuclear repulsion energy = 1268.811679270018 Numeric. integr. density = 126.000002079040 Total iterative time = 181.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.906058D+01 MO Center= 1.1D+00, 2.3D+00, 9.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552722 15 O s 389 0.463102 15 O s 397 0.048050 15 O s 223 0.029969 9 C s Vector 2 Occ=2.000000D+00 E=-1.904075D+01 MO Center= -2.3D+00, -2.7D+00, -8.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552702 3 O s 60 0.463230 3 O s 72 -0.059096 3 O s 68 0.045806 3 O s 43 0.039447 2 N s 44 -0.030228 2 N px Vector 3 Occ=2.000000D+00 E=-1.903973D+01 MO Center= -1.0D+00, 3.3D+00, 4.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552718 17 O s 447 0.463194 17 O s 459 -0.060561 17 O s 455 0.047740 17 O s 430 0.045278 16 N s Vector 4 Occ=2.000000D+00 E=-1.903733D+01 MO Center= -5.3D-01, -3.7D+00, -7.9D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552702 1 O s 2 0.463233 1 O s 14 -0.060830 1 O s 10 0.045979 1 O s 43 0.045693 2 N s Vector 5 Occ=2.000000D+00 E=-1.903674D+01 MO Center= -2.6D+00, 2.1D+00, -5.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552707 18 O s 476 0.463214 18 O s 488 -0.060134 18 O s 484 0.046835 18 O s 430 0.043681 16 N s 431 -0.028889 16 N px Vector 6 Occ=2.000000D+00 E=-1.903386D+01 MO Center= 3.4D+00, 9.3D-01, 1.0D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552695 13 O s 331 0.463241 13 O s 343 -0.059926 13 O s 339 0.045129 13 O s 314 0.042365 12 N s 316 0.033033 12 N py Vector 7 Occ=2.000000D+00 E=-1.903170D+01 MO Center= 3.2D+00, -1.2D+00, 1.2D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552698 14 O s 360 0.463240 14 O s 372 -0.057139 14 O s 368 0.045224 14 O s 314 0.041899 12 N s 316 -0.030264 12 N py Vector 8 Occ=2.000000D+00 E=-1.443411D+01 MO Center= -1.1D+00, -2.6D+00, -4.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559278 2 N s 31 0.457657 2 N s 39 0.054307 2 N s Vector 9 Occ=2.000000D+00 E=-1.443278D+01 MO Center= 2.7D+00, -1.2D-01, 9.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559283 12 N s 302 0.457663 12 N s 310 0.052101 12 N s Vector 10 Occ=2.000000D+00 E=-1.442938D+01 MO Center= -1.5D+00, 2.2D+00, -5.0D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559285 16 N s 418 0.457626 16 N s 426 0.054971 16 N s Vector 11 Occ=2.000000D+00 E=-1.018307D+01 MO Center= 6.3D-01, 1.1D+00, 4.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565316 9 C s 215 0.452709 9 C s 219 0.038556 9 C s 223 0.033168 9 C s Vector 12 Occ=2.000000D+00 E=-1.012285D+01 MO Center= 1.4D+00, -7.5D-02, 5.1D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.565163 10 C s 244 0.452385 10 C s 252 0.059781 10 C s 248 0.033615 10 C s 314 -0.030963 12 N s Vector 13 Occ=2.000000D+00 E=-1.012210D+01 MO Center= -6.8D-01, 1.1D+00, -8.0D-02, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565210 8 C s 186 0.452420 8 C s 194 0.059349 8 C s 190 0.031352 8 C s Vector 14 Occ=2.000000D+00 E=-1.011967D+01 MO Center= -5.2D-01, -1.4D+00, -2.6D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565055 4 C s 89 0.452307 4 C s 97 0.063621 4 C s 43 -0.032283 2 N s 93 0.031474 4 C s Vector 15 Occ=2.000000D+00 E=-1.010469D+01 MO Center= 7.3D-01, -1.3D+00, 2.6D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564915 11 C s 273 0.452419 11 C s 277 0.041105 11 C s 281 0.031740 11 C s Vector 16 Occ=2.000000D+00 E=-1.010364D+01 MO Center= -1.3D+00, -1.5D-01, -7.4D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565304 5 C s 118 0.452491 5 C s 126 0.038688 5 C s 122 0.036857 5 C s 165 -0.025574 7 C s Vector 17 Occ=2.000000D+00 E=-1.006743D+01 MO Center= -1.2D+00, -3.6D-02, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565200 7 C s 157 0.452924 7 C s 165 0.064596 7 C s 161 0.031088 7 C s 169 0.028194 7 C s Vector 18 Occ=2.000000D+00 E=-1.103624D+00 MO Center= -1.3D+00, -2.9D+00, -4.5D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.393027 2 N s 64 0.265023 3 O s 6 0.261438 1 O s 10 0.157880 1 O s 39 0.156744 2 N s 68 0.155916 3 O s 31 -0.139797 2 N s 43 0.106334 2 N s 30 -0.092526 2 N s 60 -0.091029 3 O s Vector 19 Occ=2.000000D+00 E=-1.100499D+00 MO Center= 3.0D+00, -1.0D-01, 1.0D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.391922 12 N s 335 0.268104 13 O s 364 0.255191 14 O s 310 0.163686 12 N s 339 0.155991 13 O s 368 0.151651 14 O s 302 -0.139789 12 N s 314 0.099564 12 N s 301 -0.092532 12 N s 331 -0.091995 13 O s Vector 20 Occ=2.000000D+00 E=-1.094288D+00 MO Center= -1.6D+00, 2.4D+00, -5.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.387583 16 N s 480 0.274848 18 O s 451 0.243664 17 O s 484 0.170748 18 O s 426 0.165864 16 N s 455 0.141283 17 O s 418 -0.137809 16 N s 430 0.115997 16 N s 476 -0.094896 18 O s 417 -0.091077 16 N s Vector 21 Occ=2.000000D+00 E=-9.854888D-01 MO Center= 7.6D-01, 2.1D+00, 7.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.476846 15 O s 397 0.333229 15 O s 389 -0.162494 15 O s 219 0.159549 9 C s 223 0.150311 9 C s 388 -0.105239 15 O s 480 -0.102402 18 O s 252 -0.095942 10 C s 225 -0.094898 9 C py 484 -0.077496 18 O s Vector 22 Occ=2.000000D+00 E=-9.283238D-01 MO Center= -1.3D+00, -3.0D+00, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.357229 1 O s 64 -0.355427 3 O s 10 0.269762 1 O s 68 -0.268145 3 O s 36 0.165600 2 N px 2 -0.122472 1 O s 60 0.121696 3 O s 32 0.115521 2 N px 37 -0.096178 2 N py 1 -0.079310 1 O s Vector 23 Occ=2.000000D+00 E=-9.234977D-01 MO Center= 3.0D+00, -1.1D-01, 1.0D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 364 -0.355325 14 O s 335 0.350120 13 O s 368 -0.263107 14 O s 339 0.256418 13 O s 308 0.204168 12 N py 304 0.142836 12 N py 360 0.121569 14 O s 331 -0.119548 13 O s 359 0.078727 14 O s 330 -0.077440 13 O s Vector 24 Occ=2.000000D+00 E=-9.149272D-01 MO Center= -1.4D+00, 2.5D+00, 8.2D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.376202 17 O s 480 -0.319835 18 O s 455 0.283614 17 O s 484 -0.247337 18 O s 423 0.138621 16 N px 447 -0.128224 17 O s 393 -0.118929 15 O s 476 0.109595 18 O s 424 0.101413 16 N py 419 0.096036 16 N px Vector 25 Occ=2.000000D+00 E=-7.903870D-01 MO Center= -6.0D-02, -1.9D-01, -3.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.221690 4 C s 248 0.196462 10 C s 277 0.197442 11 C s 190 0.195340 8 C s 122 0.175291 5 C s 219 0.133795 9 C s 393 -0.102552 15 O s 89 -0.081598 4 C s 252 0.078599 10 C s 397 -0.078435 15 O s Vector 26 Occ=2.000000D+00 E=-7.338733D-01 MO Center= -1.5D-01, 7.0D-01, 9.1D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.261327 8 C s 248 -0.199111 10 C s 430 -0.170206 16 N s 277 -0.163362 11 C s 422 0.141902 16 N s 480 -0.137546 18 O s 451 -0.134963 17 O s 424 -0.124850 16 N py 484 -0.117741 18 O s 194 0.113259 8 C s Vector 27 Occ=2.000000D+00 E=-7.211212D-01 MO Center= 1.5D-01, -7.1D-01, 2.9D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.253284 4 C s 248 -0.211590 10 C s 43 -0.155973 2 N s 219 -0.148134 9 C s 314 0.126552 12 N s 37 0.123762 2 N py 252 -0.122830 10 C s 35 0.119217 2 N s 64 -0.118672 3 O s 6 -0.109190 1 O s Vector 28 Occ=2.000000D+00 E=-6.524773D-01 MO Center= -1.0D+00, -1.2D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.292779 7 C s 122 0.240993 5 C s 422 -0.136072 16 N s 169 0.124822 7 C s 43 0.120439 2 N s 430 0.116507 16 N s 35 -0.114098 2 N s 451 0.109815 17 O s 157 -0.106764 7 C s 6 0.099229 1 O s Vector 29 Occ=2.000000D+00 E=-6.195913D-01 MO Center= 8.0D-01, -1.3D-01, 3.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.221897 12 N s 219 -0.173920 9 C s 307 -0.149240 12 N px 335 -0.145551 13 O s 364 -0.145717 14 O s 249 0.144114 10 C px 277 -0.142609 11 C s 368 -0.134246 14 O s 35 0.133202 2 N s 339 -0.128861 13 O s Vector 30 Occ=2.000000D+00 E=-5.963491D-01 MO Center= 2.0D-01, -2.5D-01, 1.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 -0.284410 11 C s 219 0.279648 9 C s 35 0.168407 2 N s 250 0.124687 10 C py 64 -0.123895 3 O s 393 -0.115373 15 O s 68 -0.112820 3 O s 273 0.103077 11 C s 223 0.096370 9 C s 94 -0.095040 4 C px Vector 31 Occ=2.000000D+00 E=-5.517806D-01 MO Center= -7.5D-01, 1.3D-01, -1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.306303 7 C s 122 -0.207291 5 C s 422 0.115300 16 N s 157 -0.107568 7 C s 165 0.100091 7 C s 219 0.098023 9 C s 306 -0.098486 12 N s 126 -0.093833 5 C s 125 -0.093177 5 C pz 455 -0.093248 17 O s Vector 32 Occ=2.000000D+00 E=-5.105692D-01 MO Center= -3.4D-01, 1.4D+00, 1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.201646 16 N s 480 -0.171230 18 O s 484 -0.168094 18 O s 395 -0.150039 15 O py 190 -0.146326 8 C s 220 0.145506 9 C px 194 -0.127538 8 C s 455 -0.125546 17 O s 426 0.124391 16 N s 122 0.115388 5 C s Vector 33 Occ=2.000000D+00 E=-4.784892D-01 MO Center= 6.8D-01, -5.8D-01, 2.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.219421 12 N s 35 -0.182932 2 N s 339 -0.182629 13 O s 248 -0.178346 10 C s 335 -0.171932 13 O s 68 0.170957 3 O s 64 0.158715 3 O s 368 -0.155781 14 O s 364 -0.147712 14 O s 93 0.142311 4 C s Vector 34 Occ=2.000000D+00 E=-4.522205D-01 MO Center= -3.2D-01, -2.7D-01, 6.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.158376 3 O s 64 0.136892 3 O s 451 0.136708 17 O s 455 0.137303 17 O s 10 0.128632 1 O s 169 -0.129208 7 C s 484 0.125012 18 O s 35 -0.124099 2 N s 368 0.123461 14 O s 422 -0.118576 16 N s Vector 35 Occ=2.000000D+00 E=-4.409488D-01 MO Center= -6.2D-02, -2.5D-01, 1.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 395 0.182801 15 O py 10 0.179572 1 O s 6 0.166284 1 O s 399 0.128564 15 O py 391 0.125841 15 O py 37 0.124797 2 N py 277 -0.124274 11 C s 451 -0.123413 17 O s 455 -0.112209 17 O s 248 0.108393 10 C s Vector 36 Occ=2.000000D+00 E=-4.332094D-01 MO Center= 6.4D-01, 7.4D-01, 3.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 0.142405 13 O s 424 0.134561 16 N py 221 0.133033 9 C py 335 0.128415 13 O s 430 0.126215 16 N s 455 -0.123076 17 O s 250 -0.119212 10 C py 220 -0.110598 9 C px 278 0.106293 11 C px 451 -0.105198 17 O s Vector 37 Occ=2.000000D+00 E=-4.217814D-01 MO Center= -2.3D-01, -1.0D-01, 3.0D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.240132 7 C s 425 -0.176646 16 N pz 130 -0.151319 5 C s 38 -0.146925 2 N pz 126 0.143936 5 C s 309 -0.135138 12 N pz 43 0.127919 2 N s 133 0.123980 5 C pz 430 0.118315 16 N s 421 -0.115900 16 N pz Vector 38 Occ=2.000000D+00 E=-4.172274D-01 MO Center= -1.2D+00, -9.7D-01, -3.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.250298 2 N pz 34 0.164326 2 N pz 42 0.159035 2 N pz 425 -0.152981 16 N pz 9 0.128349 1 O pz 67 0.106476 3 O pz 421 -0.100442 16 N pz 429 -0.099036 16 N pz 13 0.095946 1 O pz 65 -0.092549 3 O px Vector 39 Occ=2.000000D+00 E=-4.122997D-01 MO Center= 2.0D+00, -3.3D-01, 7.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.199396 12 N px 309 -0.184173 12 N pz 303 0.132083 12 N px 313 -0.132192 12 N pz 367 -0.125294 14 O pz 368 -0.123907 14 O s 305 -0.120514 12 N pz 364 -0.106570 14 O s 338 -0.103755 13 O pz 366 0.096873 14 O py Vector 40 Occ=2.000000D+00 E=-4.107131D-01 MO Center= 7.2D-01, -4.5D-02, 3.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 0.202240 12 N pz 425 -0.165509 16 N pz 368 -0.133747 14 O s 305 0.132748 12 N pz 313 0.122265 12 N pz 364 -0.113350 14 O s 429 -0.109809 16 N pz 421 -0.108683 16 N pz 169 0.107360 7 C s 338 0.105901 13 O pz Vector 41 Occ=2.000000D+00 E=-4.056088D-01 MO Center= -1.3D+00, -1.9D-01, -3.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 0.183089 18 O s 423 0.177291 16 N px 36 -0.161823 2 N px 480 0.153968 18 O s 68 -0.150659 3 O s 64 -0.123471 3 O s 481 -0.118439 18 O px 419 0.117222 16 N px 93 0.114678 4 C s 32 -0.106435 2 N px Vector 42 Occ=2.000000D+00 E=-3.935658D-01 MO Center= -1.4D+00, -3.3D-01, -3.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.174122 1 O s 484 -0.172146 18 O s 68 -0.160875 3 O s 36 -0.154720 2 N px 423 -0.155244 16 N px 169 0.146734 7 C s 8 -0.140678 1 O py 481 0.134711 18 O px 455 0.133488 17 O s 65 0.131540 3 O px Vector 43 Occ=2.000000D+00 E=-3.903286D-01 MO Center= 2.2D+00, -1.1D-01, 7.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -0.243838 13 O s 308 0.223991 12 N py 335 -0.190544 13 O s 368 0.184121 14 O s 337 -0.162691 13 O py 316 -0.158092 12 N py 304 0.145823 12 N py 364 0.137439 14 O s 336 -0.133750 13 O px 366 -0.127181 14 O py Vector 44 Occ=2.000000D+00 E=-3.717581D-01 MO Center= -5.6D-01, 6.7D-01, -1.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.143159 15 O px 481 -0.135691 18 O px 397 0.134527 15 O s 124 0.127897 5 C py 484 0.126232 18 O s 393 0.120765 15 O s 430 0.113696 16 N s 398 0.109810 15 O px 190 0.105674 8 C s 10 0.102747 1 O s Vector 45 Occ=2.000000D+00 E=-3.449120D-01 MO Center= -3.1D-01, -2.7D-01, -6.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 0.144926 7 C px 123 0.138229 5 C px 278 0.124330 11 C px 250 -0.118290 10 C py 158 0.104117 7 C px 147 -0.103341 6 H s 515 0.100643 20 H s 119 0.097220 5 C px 279 0.094268 11 C py 94 -0.091083 4 C px Vector 46 Occ=2.000000D+00 E=-3.284644D-01 MO Center= 1.4D-01, 3.2D-01, -1.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.132659 11 C py 396 0.127262 15 O pz 222 0.125999 9 C pz 250 -0.123248 10 C py 125 0.117869 5 C pz 400 0.112706 15 O pz 164 -0.110270 7 C pz 169 -0.110591 7 C s 395 -0.099984 15 O py 275 0.094835 11 C py Vector 47 Occ=2.000000D+00 E=-3.199718D-01 MO Center= 1.4D-01, 4.6D-01, -2.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.203500 15 O pz 400 0.169656 15 O pz 392 0.139535 15 O pz 163 -0.133867 7 C py 279 -0.123504 11 C py 221 -0.103937 9 C py 525 -0.102022 21 H s 535 0.098033 22 H s 159 -0.096391 7 C py 222 0.091464 9 C pz Vector 48 Occ=2.000000D+00 E=-3.122950D-01 MO Center= 1.5D-02, 1.0D+00, -3.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.215430 15 O px 398 0.172644 15 O px 390 0.148965 15 O px 505 0.134978 19 H s 222 -0.131765 9 C pz 397 0.128832 15 O s 164 -0.122373 7 C pz 396 -0.113557 15 O pz 400 -0.102724 15 O pz 125 0.101356 5 C pz Vector 49 Occ=2.000000D+00 E=-2.894055D-01 MO Center= -4.7D-01, 2.5D-01, -8.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.203031 7 C s 125 0.189999 5 C pz 164 -0.161997 7 C pz 515 0.151038 20 H s 430 -0.142723 16 N s 396 -0.131592 15 O pz 121 0.126695 5 C pz 162 0.126907 7 C px 130 0.117921 5 C s 168 -0.117410 7 C pz Vector 50 Occ=2.000000D+00 E=-2.710512D-01 MO Center= -8.4D-01, 5.7D-02, -1.2D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.191579 7 C py 525 0.164498 21 H s 124 -0.156499 5 C py 167 0.140810 7 C py 159 0.138414 7 C py 505 -0.132887 19 H s 128 -0.126693 5 C py 394 0.119910 15 O px 524 0.118825 21 H s 120 -0.105151 5 C py Vector 51 Occ=2.000000D+00 E=-2.566354D-01 MO Center= -8.0D-01, 1.8D-01, -9.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.193747 5 C px 162 -0.162264 7 C px 127 0.148050 5 C px 147 -0.148229 6 H s 515 -0.145058 20 H s 119 0.133038 5 C px 158 -0.116861 7 C px 166 -0.116494 7 C px 146 -0.113341 6 H s 514 -0.103834 20 H s Vector 52 Occ=2.000000D+00 E=-2.264791D-01 MO Center= 5.2D-01, -4.3D-01, 1.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.209050 11 C pz 251 0.170269 10 C pz 284 0.151520 11 C pz 169 -0.143325 7 C s 255 0.140723 10 C pz 276 0.137361 11 C pz 96 0.128165 4 C pz 396 -0.127730 15 O pz 400 -0.119031 15 O pz 247 0.111254 10 C pz Vector 53 Occ=2.000000D+00 E=-2.115775D-01 MO Center= -1.7D-01, 8.9D-01, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.221096 16 N s 452 -0.181069 17 O px 456 -0.170245 17 O px 169 0.163229 7 C s 336 0.151915 13 O px 453 0.151614 17 O py 482 0.150852 18 O py 486 0.140968 18 O py 457 0.137608 17 O py 340 0.136673 13 O px Vector 54 Occ=2.000000D+00 E=-2.020663D-01 MO Center= -1.4D+00, -1.2D+00, -3.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.252448 2 N s 66 -0.233388 3 O py 70 -0.220318 3 O py 8 -0.177519 1 O py 62 -0.164140 3 O py 430 -0.156956 16 N s 12 -0.154231 1 O py 482 -0.150202 18 O py 103 0.139758 4 C py 486 -0.139990 18 O py Vector 55 Occ=2.000000D+00 E=-2.008687D-01 MO Center= -1.6D+00, 1.9D+00, -6.0D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.272635 17 O pz 458 0.258133 17 O pz 483 -0.241799 18 O pz 487 -0.221136 18 O pz 450 0.187990 17 O pz 479 -0.166558 18 O pz 133 -0.106682 5 C pz 453 -0.105965 17 O py 481 0.100255 18 O px 457 -0.097084 17 O py Vector 56 Occ=2.000000D+00 E=-1.983403D-01 MO Center= -1.2D+00, -2.7D+00, -4.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.283099 1 O pz 67 -0.268058 3 O pz 13 0.259628 1 O pz 71 -0.247830 3 O pz 5 0.194897 1 O pz 63 -0.184373 3 O pz 65 0.126276 3 O px 69 0.114565 3 O px 7 -0.093489 1 O px 61 0.087572 3 O px Vector 57 Occ=2.000000D+00 E=-1.933461D-01 MO Center= 2.7D+00, -1.8D-01, 9.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 0.250240 14 O px 338 0.245673 13 O pz 314 0.235172 12 N s 369 0.232177 14 O px 342 0.223886 13 O pz 367 -0.183285 14 O pz 361 0.174916 14 O px 334 0.169684 13 O pz 371 -0.168916 14 O pz 257 -0.166640 10 C px Vector 58 Occ=2.000000D+00 E=-1.918921D-01 MO Center= 2.1D+00, 1.4D-01, 8.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 367 0.248254 14 O pz 371 0.228912 14 O pz 336 0.184891 13 O px 363 0.171817 14 O pz 340 0.161608 13 O px 252 0.158069 10 C s 338 -0.148267 13 O pz 482 -0.147523 18 O py 430 -0.144340 16 N s 365 0.142890 14 O px Vector 59 Occ=2.000000D+00 E=-1.824428D-01 MO Center= -8.3D-01, 1.8D+00, 1.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.289587 18 O py 486 0.274697 18 O py 452 0.228727 17 O px 456 0.211311 17 O px 478 0.201408 18 O py 488 -0.174553 18 O s 448 0.158874 17 O px 132 -0.151457 5 C py 431 -0.142583 16 N px 430 0.116274 16 N s Vector 60 Occ=2.000000D+00 E=-1.783201D-01 MO Center= -1.3D+00, -2.8D+00, -4.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.303127 3 O py 70 0.290027 3 O py 7 -0.266993 1 O px 11 -0.242516 1 O px 62 0.210603 3 O py 72 0.196319 3 O s 3 -0.187146 1 O px 44 0.184429 2 N px 14 -0.145649 1 O s 287 0.128381 11 C py Vector 61 Occ=2.000000D+00 E=-1.679843D-01 MO Center= 2.4D+00, 4.7D-01, 8.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.230525 13 O px 340 0.223553 13 O px 337 -0.213410 13 O py 365 -0.189677 14 O px 369 -0.189840 14 O px 341 -0.184398 13 O py 366 -0.177287 14 O py 316 0.166107 12 N py 332 0.158217 13 O px 333 -0.150914 13 O py Vector 62 Occ=2.000000D+00 E=-1.573061D-01 MO Center= -2.7D-01, 7.4D-01, 1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.197569 8 C pz 396 -0.185912 15 O pz 400 -0.181314 15 O pz 197 0.165118 8 C pz 201 0.139076 8 C pz 96 -0.130198 4 C pz 189 0.129745 8 C pz 392 -0.127285 15 O pz 222 0.120680 9 C pz 483 -0.120008 18 O pz Vector 63 Occ=2.000000D+00 E=-1.062028D-01 MO Center= 3.2D-02, -6.0D-02, 2.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 255 0.210747 10 C pz 251 0.205141 10 C pz 96 -0.172563 4 C pz 100 -0.172008 4 C pz 197 -0.162816 8 C pz 193 -0.156781 8 C pz 247 0.134660 10 C pz 259 0.115873 10 C pz 92 -0.112912 4 C pz 487 0.109030 18 O pz Vector 64 Occ=0.000000D+00 E= 8.694862D-03 MO Center= -5.3D-01, -1.0D+00, -8.0D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.238081 2 N pz 288 -0.231808 11 C pz 507 0.219737 19 H s 38 0.211749 2 N pz 284 -0.211849 11 C pz 43 0.206471 2 N s 71 -0.181226 3 O pz 131 -0.179853 5 C px 280 -0.177955 11 C pz 13 -0.166771 1 O pz Vector 65 Occ=0.000000D+00 E= 1.915968D-02 MO Center= 8.9D-01, 6.0D-01, 4.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 313 0.254388 12 N pz 309 0.223571 12 N pz 126 0.219409 5 C s 429 0.210122 16 N pz 149 -0.196556 6 H s 342 -0.186926 13 O pz 425 0.184588 16 N pz 226 -0.180139 9 C pz 371 -0.178300 14 O pz 338 -0.171034 13 O pz Vector 66 Occ=0.000000D+00 E= 7.420557D-02 MO Center= 1.5D-01, -1.2D-01, -4.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.012689 7 C s 130 -1.205508 5 C s 133 0.924984 5 C pz 527 -0.798931 21 H s 507 -0.792843 19 H s 172 0.469209 7 C pz 259 -0.403625 10 C pz 517 -0.390746 20 H s 165 0.380127 7 C s 200 0.373114 8 C py Vector 67 Occ=0.000000D+00 E= 8.942384D-02 MO Center= -4.5D-01, 3.0D-02, -2.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.820097 7 C s 133 4.377267 5 C pz 130 -3.869617 5 C s 517 -2.393490 20 H s 199 1.995071 8 C px 102 1.860811 4 C px 172 1.859495 7 C pz 131 -1.817964 5 C px 430 1.758259 16 N s 43 1.543559 2 N s Vector 68 Occ=0.000000D+00 E= 1.075814D-01 MO Center= -5.2D-01, 9.3D-01, -2.8D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.372422 7 C s 130 -4.301528 5 C s 149 2.742565 6 H s 314 -2.672659 12 N s 133 2.486908 5 C pz 200 2.492149 8 C py 131 2.253959 5 C px 229 -2.239273 9 C py 547 2.043135 23 H s 257 1.804389 10 C px Vector 69 Occ=0.000000D+00 E= 1.130206D-01 MO Center= 5.6D-01, -4.6D-01, -5.6D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.698535 22 H s 287 5.313018 11 C py 229 3.332641 9 C py 103 -3.269010 4 C py 43 -2.453575 2 N s 286 -2.414026 11 C px 547 -2.316577 23 H s 527 -2.275449 21 H s 132 2.180083 5 C py 258 -2.147127 10 C py Vector 70 Occ=0.000000D+00 E= 1.142651D-01 MO Center= -1.6D+00, -2.7D-02, -1.4D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.563674 6 H s 131 3.154351 5 C px 517 -2.683201 20 H s 130 -2.262523 5 C s 430 2.070538 16 N s 169 1.748797 7 C s 507 1.625412 19 H s 256 -1.480418 10 C s 527 1.432138 21 H s 43 1.422589 2 N s Vector 71 Occ=0.000000D+00 E= 1.289525D-01 MO Center= -4.7D-01, -3.6D-01, -6.4D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.508896 7 C s 430 1.227803 16 N s 130 -1.187539 5 C s 104 1.103253 4 C pz 314 0.953801 12 N s 199 0.838475 8 C px 43 0.733173 2 N s 286 0.717911 11 C px 257 -0.679772 10 C px 288 -0.683152 11 C pz Vector 72 Occ=0.000000D+00 E= 1.330176D-01 MO Center= -1.3D+00, 4.5D-01, -2.0D+00, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 5.121000 19 H s 527 -2.855226 21 H s 547 2.334405 23 H s 149 -2.092218 6 H s 171 1.908007 7 C py 131 -1.832577 5 C px 169 -1.797604 7 C s 517 -1.755378 20 H s 229 -1.521414 9 C py 199 -1.243967 8 C px Vector 73 Occ=0.000000D+00 E= 1.343400D-01 MO Center= -3.9D-02, -4.9D-01, -9.0D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.218701 22 H s 131 -4.386485 5 C px 527 4.253945 21 H s 517 -4.119678 20 H s 149 -3.338193 6 H s 287 2.769545 11 C py 170 2.390138 7 C px 286 -2.314154 11 C px 430 2.190806 16 N s 43 1.998099 2 N s Vector 74 Occ=0.000000D+00 E= 1.506997D-01 MO Center= 7.7D-01, -2.6D-01, 7.0D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.770685 10 C px 169 8.089222 7 C s 199 6.651649 8 C px 102 6.370698 4 C px 43 6.184496 2 N s 430 5.984992 16 N s 314 -5.661728 12 N s 130 -4.777688 5 C s 103 4.324888 4 C py 133 3.389767 5 C pz Vector 75 Occ=0.000000D+00 E= 1.559537D-01 MO Center= -8.8D-01, 2.7D-01, -6.3D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.691225 7 C s 130 -7.534313 5 C s 430 7.132483 16 N s 43 6.983774 2 N s 102 4.703415 4 C px 199 4.141132 8 C px 133 4.072230 5 C pz 256 -3.676772 10 C s 101 -3.406965 4 C s 198 -3.319348 8 C s Vector 76 Occ=0.000000D+00 E= 1.616484D-01 MO Center= -4.8D-01, 8.1D-02, -2.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.968952 7 C s 133 12.694971 5 C pz 130 -11.499919 5 C s 172 8.259918 7 C pz 199 6.062336 8 C px 102 6.019117 4 C px 131 -5.725639 5 C px 149 -4.974129 6 H s 430 4.642191 16 N s 43 4.481067 2 N s Vector 77 Occ=0.000000D+00 E= 1.711789D-01 MO Center= -4.4D-01, -1.6D-01, -9.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 5.326277 5 C py 171 -3.771914 7 C py 314 -2.564319 12 N s 527 2.465830 21 H s 14 2.165396 1 O s 257 2.175797 10 C px 229 -2.140639 9 C py 102 2.084831 4 C px 45 2.069140 2 N py 133 1.935342 5 C pz Vector 78 Occ=0.000000D+00 E= 1.730390D-01 MO Center= -6.6D-01, -2.9D-02, -1.8D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.759137 8 C py 430 -7.067013 16 N s 103 6.652908 4 C py 43 4.826785 2 N s 527 -4.527585 21 H s 132 -4.184413 5 C py 199 -3.938006 8 C px 507 3.953420 19 H s 537 3.627091 22 H s 171 3.305005 7 C py Vector 79 Occ=0.000000D+00 E= 1.875343D-01 MO Center= 2.7D-01, 2.0D-01, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.145008 7 C s 229 -4.072244 9 C py 537 -3.119147 22 H s 200 2.964878 8 C py 430 -2.609132 16 N s 43 -2.163974 2 N s 401 2.088198 15 O s 256 1.779654 10 C s 287 -1.738498 11 C py 133 1.615448 5 C pz Vector 80 Occ=0.000000D+00 E= 1.883673D-01 MO Center= 5.9D-01, -2.1D-01, -6.6D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.236877 7 C s 130 -8.156009 5 C s 133 6.481162 5 C pz 199 4.506069 8 C px 102 3.828993 4 C px 430 3.708745 16 N s 172 3.513232 7 C pz 198 -3.437882 8 C s 101 -3.363747 4 C s 256 -3.259206 10 C s Vector 81 Occ=0.000000D+00 E= 2.003625D-01 MO Center= 4.1D-01, 6.7D-01, -6.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.971025 12 N s 132 5.160731 5 C py 257 -5.077000 10 C px 229 4.631264 9 C py 169 4.040952 7 C s 103 -3.661639 4 C py 287 3.614073 11 C py 343 -3.560739 13 O s 228 3.430031 9 C px 537 2.837133 22 H s Vector 82 Occ=0.000000D+00 E= 2.037055D-01 MO Center= 1.4D-02, -1.4D-01, 4.6D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.383595 2 N s 169 -5.961503 7 C s 103 3.225533 4 C py 230 3.018094 9 C pz 14 -2.962742 1 O s 132 2.733763 5 C py 102 2.539964 4 C px 517 2.432294 20 H s 72 -2.259001 3 O s 287 -2.262568 11 C py Vector 83 Occ=0.000000D+00 E= 2.079199D-01 MO Center= -6.7D-01, 3.8D-02, -4.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.717457 7 C s 132 -3.793201 5 C py 133 3.087412 5 C pz 287 -2.998196 11 C py 43 2.925137 2 N s 259 -2.833111 10 C pz 527 -2.746337 21 H s 200 2.702266 8 C py 430 -2.661473 16 N s 229 -2.567475 9 C py Vector 84 Occ=0.000000D+00 E= 2.089997D-01 MO Center= 1.1D-01, -3.2D-01, -4.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.943899 7 C s 314 7.682618 12 N s 133 5.297193 5 C pz 257 -5.292964 10 C px 131 -4.274091 5 C px 130 -4.210228 5 C s 43 2.767025 2 N s 517 -2.503675 20 H s 170 2.447241 7 C px 228 2.448966 9 C px Vector 85 Occ=0.000000D+00 E= 2.179872D-01 MO Center= -1.9D-01, -7.0D-01, -2.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.959933 7 C s 130 -7.053057 5 C s 199 5.512722 8 C px 287 4.687770 11 C py 537 4.327901 22 H s 149 4.087097 6 H s 257 3.920085 10 C px 430 3.746962 16 N s 133 3.478378 5 C pz 314 -3.267397 12 N s Vector 86 Occ=0.000000D+00 E= 2.202758D-01 MO Center= -7.3D-01, -2.4D-01, -3.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 5.377309 5 C px 430 -5.010644 16 N s 287 -4.713796 11 C py 201 3.915716 8 C pz 286 3.898688 11 C px 149 3.302664 6 H s 537 -3.233790 22 H s 133 -3.151406 5 C pz 507 3.101548 19 H s 169 -3.060407 7 C s Vector 87 Occ=0.000000D+00 E= 2.265040D-01 MO Center= -5.6D-01, 2.8D-01, -5.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.256608 7 C s 130 -10.775424 5 C s 172 5.511184 7 C pz 133 5.186119 5 C pz 131 4.818730 5 C px 198 -4.250679 8 C s 101 -3.751778 4 C s 227 -3.708269 9 C s 285 -3.701182 11 C s 102 3.637767 4 C px Vector 88 Occ=0.000000D+00 E= 2.278151D-01 MO Center= -1.4D-01, -5.9D-01, -5.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 -6.405460 11 C py 43 6.235804 2 N s 537 -5.977795 22 H s 169 5.719254 7 C s 286 5.339059 11 C px 131 4.750670 5 C px 149 4.716808 6 H s 103 4.323023 4 C py 104 3.150176 4 C pz 257 -2.821353 10 C px Vector 89 Occ=0.000000D+00 E= 2.353847D-01 MO Center= 1.4D-01, -5.1D-01, 1.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.322435 12 N s 229 6.554517 9 C py 257 -5.343297 10 C px 259 -5.329205 10 C pz 430 5.054344 16 N s 102 -4.999496 4 C px 169 -4.745265 7 C s 200 -4.023263 8 C py 488 -3.676734 18 O s 372 -3.655489 14 O s Vector 90 Occ=0.000000D+00 E= 2.434426D-01 MO Center= 4.5D-01, 1.4D-01, -5.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.927193 7 C s 200 8.812535 8 C py 133 7.808659 5 C pz 430 -5.344574 16 N s 130 -5.280435 5 C s 229 -5.252079 9 C py 201 -4.628867 8 C pz 517 4.062684 20 H s 258 3.707017 10 C py 170 -3.498813 7 C px Vector 91 Occ=0.000000D+00 E= 2.456030D-01 MO Center= -1.8D-01, 5.4D-01, -4.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.639667 7 C s 201 5.379861 8 C pz 131 4.934532 5 C px 230 -4.853781 9 C pz 314 4.645096 12 N s 259 4.305464 10 C pz 488 4.276490 18 O s 430 -4.143042 16 N s 517 4.123910 20 H s 507 -3.932136 19 H s Vector 92 Occ=0.000000D+00 E= 2.468688D-01 MO Center= 2.6D-01, 3.6D-01, -3.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.439225 2 N s 314 6.509301 12 N s 131 -5.322782 5 C px 170 4.495478 7 C px 430 4.447817 16 N s 102 4.421416 4 C px 517 -4.110758 20 H s 200 -3.821852 8 C py 201 3.746691 8 C pz 507 3.495412 19 H s Vector 93 Occ=0.000000D+00 E= 2.514455D-01 MO Center= -8.9D-01, -2.8D-01, -1.1D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.945157 7 C s 130 -7.295736 5 C s 527 6.858179 21 H s 133 6.226007 5 C pz 14 -5.647718 1 O s 43 5.287954 2 N s 171 -4.953244 7 C py 72 4.751277 3 O s 172 4.758242 7 C pz 104 4.646805 4 C pz Vector 94 Occ=0.000000D+00 E= 2.536296D-01 MO Center= 3.3D-01, 3.9D-01, -2.4D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.982583 16 N s 316 7.490573 12 N py 343 -6.869018 13 O s 229 6.513807 9 C py 258 -6.088775 10 C py 459 -6.000317 17 O s 200 -5.796578 8 C py 287 5.656602 11 C py 133 -5.050249 5 C pz 372 4.966883 14 O s Vector 95 Occ=0.000000D+00 E= 2.567246D-01 MO Center= -3.3D-01, 1.1D-01, 1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.597734 7 C s 257 8.369085 10 C px 133 8.278174 5 C pz 199 7.669422 8 C px 43 -6.560882 2 N s 103 -5.964342 4 C py 229 5.587697 9 C py 314 -5.179947 12 N s 149 5.072235 6 H s 130 -4.877989 5 C s Vector 96 Occ=0.000000D+00 E= 2.608265D-01 MO Center= 5.7D-01, -7.2D-01, -3.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.676058 12 N s 169 -8.332667 7 C s 537 -6.365312 22 H s 287 -5.684627 11 C py 430 5.397365 16 N s 200 -4.198019 8 C py 488 -4.205770 18 O s 199 3.893557 8 C px 228 -3.739711 9 C px 372 -3.546534 14 O s Vector 97 Occ=0.000000D+00 E= 2.641870D-01 MO Center= -1.3D-01, 1.0D-01, -3.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.262798 7 C s 257 -11.554061 10 C px 131 10.484402 5 C px 228 10.370212 9 C px 314 9.343111 12 N s 133 8.980011 5 C pz 286 8.345367 11 C px 102 -6.423416 4 C px 199 -5.959730 8 C px 72 5.888065 3 O s Vector 98 Occ=0.000000D+00 E= 2.733726D-01 MO Center= -4.2D-01, -1.4D-02, -4.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.447565 7 C s 130 -8.989322 5 C s 103 -7.041698 4 C py 172 6.067349 7 C pz 314 -5.069616 12 N s 287 4.746952 11 C py 133 4.421353 5 C pz 104 4.320784 4 C pz 459 4.235542 17 O s 201 4.097867 8 C pz Vector 99 Occ=0.000000D+00 E= 2.791730D-01 MO Center= -6.2D-01, 3.5D-01, -9.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.927377 16 N s 200 -11.079443 8 C py 43 -10.081493 2 N s 103 -9.537965 4 C py 199 7.574449 8 C px 459 -5.667070 17 O s 169 5.620616 7 C s 132 4.694282 5 C py 14 4.456314 1 O s 130 -3.814084 5 C s Vector 100 Occ=0.000000D+00 E= 2.834694D-01 MO Center= -3.1D-01, 1.6D-01, -6.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.006536 7 C s 316 -8.126787 12 N py 132 -6.939366 5 C py 200 5.965043 8 C py 372 -5.980820 14 O s 133 5.708558 5 C pz 343 5.736749 13 O s 130 -5.292923 5 C s 131 -5.317505 5 C px 172 5.048054 7 C pz Vector 101 Occ=0.000000D+00 E= 2.864322D-01 MO Center= -7.4D-01, -3.1D-01, -2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 42.202391 7 C s 130 -23.217857 5 C s 43 22.830976 2 N s 133 21.112474 5 C pz 430 17.121800 16 N s 102 11.987341 4 C px 199 10.723457 8 C px 172 10.571002 7 C pz 256 -9.925813 10 C s 101 -9.108521 4 C s Vector 102 Occ=0.000000D+00 E= 2.926852D-01 MO Center= -2.7D-01, -7.8D-02, -4.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.246255 7 C s 314 -9.845905 12 N s 43 8.822818 2 N s 14 -6.537400 1 O s 103 6.398110 4 C py 257 6.368679 10 C px 45 -5.045604 2 N py 172 4.991986 7 C pz 372 4.926755 14 O s 133 4.811839 5 C pz Vector 103 Occ=0.000000D+00 E= 2.939789D-01 MO Center= -6.8D-01, -6.4D-01, -7.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.362597 7 C s 133 10.855679 5 C pz 314 -10.174097 12 N s 43 -9.438849 2 N s 103 -8.861151 4 C py 257 7.097565 10 C px 199 5.983494 8 C px 200 -5.919915 8 C py 132 5.728134 5 C py 459 -5.097597 17 O s Vector 104 Occ=0.000000D+00 E= 2.969713D-01 MO Center= 6.0D-01, -1.4D-01, 5.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 16.781796 12 N s 257 -15.103818 10 C px 43 -14.894873 2 N s 103 -11.025612 4 C py 104 -9.065663 4 C pz 102 -8.512015 4 C px 259 -8.357271 10 C pz 343 -7.178079 13 O s 287 6.953755 11 C py 258 -6.798486 10 C py Vector 105 Occ=0.000000D+00 E= 3.010012D-01 MO Center= -2.1D-01, -2.4D-01, -2.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.067763 10 C px 430 13.391451 16 N s 314 -11.610976 12 N s 199 10.751943 8 C px 102 8.556034 4 C px 43 7.690399 2 N s 133 7.621627 5 C pz 169 7.388706 7 C s 286 -7.155025 11 C px 488 -6.077283 18 O s Vector 106 Occ=0.000000D+00 E= 3.050785D-01 MO Center= -2.7D-01, -6.1D-01, -3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.636866 7 C s 133 15.107322 5 C pz 130 -11.031591 5 C s 102 9.428600 4 C px 44 -8.818314 2 N px 72 -8.131919 3 O s 14 5.362226 1 O s 43 4.994149 2 N s 200 4.887273 8 C py 199 4.686264 8 C px Vector 107 Occ=0.000000D+00 E= 3.116276D-01 MO Center= 2.5D-01, 7.5D-02, 3.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.612111 12 N s 43 -12.149040 2 N s 257 -11.693000 10 C px 169 9.633027 7 C s 103 -7.638325 4 C py 200 7.592924 8 C py 133 6.977142 5 C pz 102 -6.740197 4 C px 430 -6.524541 16 N s 132 -6.230694 5 C py Vector 108 Occ=0.000000D+00 E= 3.171064D-01 MO Center= -3.3D-01, -1.1D-01, 2.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.407438 16 N s 200 -11.730067 8 C py 199 11.065689 8 C px 286 9.729551 11 C px 488 -9.400655 18 O s 258 -8.792160 10 C py 316 8.635205 12 N py 431 -7.480769 16 N px 229 7.421985 9 C py 314 -7.242871 12 N s Vector 109 Occ=0.000000D+00 E= 3.239444D-01 MO Center= -1.7D-01, -8.3D-02, -2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.027998 7 C s 430 17.970305 16 N s 130 -13.343455 5 C s 199 10.919538 8 C px 102 10.217907 4 C px 133 10.173639 5 C pz 131 -8.850066 5 C px 200 -6.838140 8 C py 172 6.253514 7 C pz 256 -5.494125 10 C s Vector 110 Occ=0.000000D+00 E= 3.291131D-01 MO Center= -5.1D-01, -9.6D-02, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.147198 5 C py 43 -8.732983 2 N s 103 -7.478027 4 C py 200 -7.020752 8 C py 14 6.454126 1 O s 459 -6.039267 17 O s 316 -5.677811 12 N py 431 5.416014 16 N px 228 5.199650 9 C px 372 -5.208559 14 O s Vector 111 Occ=0.000000D+00 E= 3.314817D-01 MO Center= -1.3D-01, -8.6D-02, -2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.551656 7 C s 43 15.996680 2 N s 130 -10.123458 5 C s 133 7.465397 5 C pz 199 6.815413 8 C px 172 5.091819 7 C pz 256 -4.782288 10 C s 316 4.734966 12 N py 103 4.616056 4 C py 102 4.570217 4 C px Vector 112 Occ=0.000000D+00 E= 3.392548D-01 MO Center= 2.9D-01, 4.0D-01, -2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.244125 7 C s 430 8.249710 16 N s 199 6.753484 8 C px 229 6.630912 9 C py 258 -5.908167 10 C py 130 -5.461172 5 C s 200 -4.983561 8 C py 316 4.991885 12 N py 343 -4.617538 13 O s 459 -4.428140 17 O s Vector 113 Occ=0.000000D+00 E= 3.459368D-01 MO Center= 1.5D-01, -2.5D-02, 2.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.587093 7 C s 430 8.069193 16 N s 133 7.052209 5 C pz 286 4.529906 11 C px 104 -4.334015 4 C pz 200 -4.264764 8 C py 130 -3.813533 5 C s 201 -3.759497 8 C pz 102 -3.573057 4 C px 343 -3.543471 13 O s Vector 114 Occ=0.000000D+00 E= 3.524566D-01 MO Center= 9.5D-01, -3.6D-02, 8.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.765462 7 C s 314 8.783713 12 N s 430 6.708881 16 N s 133 6.111664 5 C pz 372 -5.986775 14 O s 130 -5.816542 5 C s 132 -5.766529 5 C py 316 -5.293397 12 N py 257 -4.757621 10 C px 488 -4.247702 18 O s Vector 115 Occ=0.000000D+00 E= 3.535527D-01 MO Center= 2.3D-01, -1.9D-01, 3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.337724 7 C s 133 10.791695 5 C pz 228 7.861889 9 C px 430 -6.065102 16 N s 130 -5.836861 5 C s 229 -5.848771 9 C py 488 5.770272 18 O s 431 5.663368 16 N px 200 5.485308 8 C py 316 -5.411291 12 N py Vector 116 Occ=0.000000D+00 E= 3.566385D-01 MO Center= 2.5D-01, 5.4D-01, 3.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.726620 16 N s 169 9.723278 7 C s 314 7.627510 12 N s 257 -6.908655 10 C px 43 6.486587 2 N s 130 -6.165866 5 C s 228 6.064124 9 C px 259 -4.885337 10 C pz 229 4.855377 9 C py 133 4.710405 5 C pz Vector 117 Occ=0.000000D+00 E= 3.648702D-01 MO Center= -5.5D-01, 1.9D-01, 5.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.793762 16 N s 200 -7.965903 8 C py 43 -7.261511 2 N s 104 -5.946284 4 C pz 229 5.864960 9 C py 103 -5.709571 4 C py 171 5.681369 7 C py 258 -5.409178 10 C py 287 5.330408 11 C py 201 5.136426 8 C pz Vector 118 Occ=0.000000D+00 E= 3.692575D-01 MO Center= -4.2D-01, -1.7D-01, 3.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 13.471599 5 C py 43 11.769109 2 N s 430 -9.983130 16 N s 431 8.206354 16 N px 199 -7.506366 8 C px 488 7.526039 18 O s 257 -6.944183 10 C px 169 -6.454866 7 C s 432 6.450124 16 N py 228 5.531789 9 C px Vector 119 Occ=0.000000D+00 E= 3.731054D-01 MO Center= 1.0D-01, -4.6D-01, -1.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.967651 2 N s 169 12.854133 7 C s 130 -11.109313 5 C s 102 10.897633 4 C px 314 10.434014 12 N s 103 8.853360 4 C py 430 8.473748 16 N s 256 -7.866917 10 C s 72 -6.741444 3 O s 287 -6.690064 11 C py Vector 120 Occ=0.000000D+00 E= 3.755587D-01 MO Center= -3.8D-01, -2.2D-01, 6.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.978199 16 N s 132 -7.262029 5 C py 44 6.212280 2 N px 229 -5.492498 9 C py 14 -5.356430 1 O s 43 5.066663 2 N s 286 4.672370 11 C px 287 4.299990 11 C py 45 -4.102558 2 N py 257 -4.088622 10 C px Vector 121 Occ=0.000000D+00 E= 3.824137D-01 MO Center= 2.4D-01, 1.1D-01, -3.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.159540 7 C s 430 -3.684084 16 N s 172 3.569596 7 C pz 286 -3.571203 11 C px 516 -3.573892 20 H s 223 3.546596 9 C s 317 -3.327681 12 N pz 43 -3.034162 2 N s 259 2.912866 10 C pz 431 2.721256 16 N px Vector 122 Occ=0.000000D+00 E= 3.899982D-01 MO Center= 3.8D-01, -1.9D-01, 2.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 6.333672 11 C py 169 5.268394 7 C s 430 4.693897 16 N s 132 4.555931 5 C py 258 -4.388443 10 C py 229 4.281845 9 C py 537 4.219424 22 H s 130 -3.905664 5 C s 288 -3.896853 11 C pz 104 3.772968 4 C pz Vector 123 Occ=0.000000D+00 E= 3.939381D-01 MO Center= -7.5D-01, -3.1D-01, -2.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.322828 7 C s 131 -6.364335 5 C px 132 -6.110500 5 C py 149 -5.146737 6 H s 200 5.162759 8 C py 133 4.259387 5 C pz 148 -3.567056 6 H s 44 3.282896 2 N px 43 -3.190651 2 N s 286 2.785373 11 C px Vector 124 Occ=0.000000D+00 E= 4.005881D-01 MO Center= 1.5D-01, -9.3D-02, 3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.498336 7 C s 130 -6.826136 5 C s 287 5.339890 11 C py 133 5.010035 5 C pz 131 4.576725 5 C px 537 4.027113 22 H s 230 -3.910982 9 C pz 285 -3.929708 11 C s 201 3.676624 8 C pz 257 3.295100 10 C px Vector 125 Occ=0.000000D+00 E= 4.064029D-01 MO Center= -2.2D-01, 7.5D-01, 2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.735895 7 C s 132 9.053413 5 C py 43 7.499761 2 N s 287 6.194850 11 C py 103 -5.725352 4 C py 133 5.726763 5 C pz 229 4.895722 9 C py 259 -4.762513 10 C pz 316 4.786127 12 N py 130 -4.731092 5 C s Vector 126 Occ=0.000000D+00 E= 4.087145D-01 MO Center= 1.9D-01, 1.9D-01, 3.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.938602 7 C s 130 -9.752019 5 C s 229 -9.389242 9 C py 133 8.822708 5 C pz 200 7.715752 8 C py 259 -5.650437 10 C pz 44 -5.287253 2 N px 132 -5.144770 5 C py 316 -5.168244 12 N py 102 4.966743 4 C px Vector 127 Occ=0.000000D+00 E= 4.104098D-01 MO Center= -2.7D-01, 4.0D-01, -1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 6.246004 5 C px 286 4.823802 11 C px 171 -4.429603 7 C py 488 -4.239671 18 O s 431 -4.113053 16 N px 102 -4.013464 4 C px 44 3.780897 2 N px 14 -3.436398 1 O s 507 -3.352751 19 H s 149 3.313593 6 H s Vector 128 Occ=0.000000D+00 E= 4.136651D-01 MO Center= -4.4D-02, -8.7D-02, -3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.515377 7 C s 286 8.870750 11 C px 199 6.766158 8 C px 104 6.156076 4 C pz 130 -4.731601 5 C s 102 -4.692875 4 C px 537 -4.565484 22 H s 431 -4.300188 16 N px 401 -4.156026 15 O s 200 -3.795007 8 C py Vector 129 Occ=0.000000D+00 E= 4.171049D-01 MO Center= 2.0D-01, 5.2D-01, 3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 11.495881 5 C px 286 10.929206 11 C px 102 -9.317634 4 C px 199 -9.245980 8 C px 169 8.922102 7 C s 257 -8.122931 10 C px 228 7.631367 9 C px 44 6.618799 2 N px 316 6.488976 12 N py 72 6.171166 3 O s Vector 130 Occ=0.000000D+00 E= 4.208704D-01 MO Center= -5.2D-01, -8.5D-02, -7.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.343034 7 C s 130 -11.549097 5 C s 430 7.324585 16 N s 172 6.201250 7 C pz 259 -5.301772 10 C pz 101 -4.925372 4 C s 198 -4.821612 8 C s 133 4.724462 5 C pz 43 4.683786 2 N s 256 -4.626808 10 C s Vector 131 Occ=0.000000D+00 E= 4.317945D-01 MO Center= -2.4D-01, 1.0D+00, 2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 12.420996 8 C px 228 -10.632884 9 C px 133 9.497125 5 C pz 257 9.446532 10 C px 201 -9.269941 8 C pz 102 7.709751 4 C px 286 -7.248342 11 C px 431 -6.590637 16 N px 230 5.628435 9 C pz 131 -5.336915 5 C px Vector 132 Occ=0.000000D+00 E= 4.335690D-01 MO Center= -1.8D-01, 2.0D-01, -1.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.423125 7 C s 316 -7.897551 12 N py 130 -5.687866 5 C s 43 5.470516 2 N s 258 5.393587 10 C py 433 5.345500 16 N pz 102 5.265086 4 C px 229 -5.250486 9 C py 200 4.626888 8 C py 343 4.591222 13 O s Vector 133 Occ=0.000000D+00 E= 4.353375D-01 MO Center= 7.2D-01, 1.6D-01, 3.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 8.965685 12 N py 169 8.258551 7 C s 200 -8.253516 8 C py 132 7.825114 5 C py 430 7.439069 16 N s 44 -6.617786 2 N px 258 -5.737151 10 C py 103 -5.328495 4 C py 343 -5.184426 13 O s 102 5.030627 4 C px Vector 134 Occ=0.000000D+00 E= 4.368939D-01 MO Center= -4.7D-01, -2.1D-01, -1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 13.299440 8 C py 132 -11.024239 5 C py 432 -9.489710 16 N py 103 8.618445 4 C py 104 8.461545 4 C pz 169 5.547316 7 C s 130 -5.442391 5 C s 288 -5.197456 11 C pz 45 -4.989826 2 N py 201 -4.901907 8 C pz Vector 135 Occ=0.000000D+00 E= 4.404295D-01 MO Center= 3.6D-01, -1.7D-01, -1.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.163379 7 C s 102 12.366432 4 C px 199 11.737148 8 C px 130 -10.006328 5 C s 259 9.706454 10 C pz 201 9.501648 8 C pz 257 9.485880 10 C px 230 -9.241624 9 C pz 44 -8.340368 2 N px 430 7.605879 16 N s Vector 136 Occ=0.000000D+00 E= 4.426627D-01 MO Center= -4.3D-01, 8.5D-01, 2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 8.689037 23 H s 229 8.379472 9 C py 257 8.302454 10 C px 286 -7.857648 11 C px 401 -7.055688 15 O s 228 -5.724272 9 C px 199 5.502829 8 C px 200 -5.523077 8 C py 102 5.258130 4 C px 459 -4.807407 17 O s Vector 137 Occ=0.000000D+00 E= 4.473494D-01 MO Center= 2.4D-01, -3.2D-01, 2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.757292 10 C px 287 -8.377014 11 C py 103 8.327820 4 C py 169 -7.667319 7 C s 315 -6.096311 12 N px 130 5.465775 5 C s 314 5.147808 12 N s 228 -4.938735 9 C px 200 -4.809352 8 C py 133 -4.606894 5 C pz Vector 138 Occ=0.000000D+00 E= 4.495317D-01 MO Center= 4.0D-01, -1.1D-01, 4.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.818091 7 C s 130 -10.196738 5 C s 133 8.467631 5 C pz 286 8.347355 11 C px 132 7.976098 5 C py 103 -7.838375 4 C py 316 7.654455 12 N py 287 7.553607 11 C py 43 7.007594 2 N s 314 -6.187404 12 N s Vector 139 Occ=0.000000D+00 E= 4.591762D-01 MO Center= -1.4D-01, -7.8D-01, -2.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.631076 5 C py 169 -12.017153 7 C s 45 8.872749 2 N py 229 8.489506 9 C py 103 -7.791991 4 C py 287 7.646644 11 C py 14 7.507728 1 O s 257 6.940666 10 C px 258 -6.504784 10 C py 315 -6.512366 12 N px Vector 140 Occ=0.000000D+00 E= 4.601665D-01 MO Center= 3.5D-01, -2.7D-01, 1.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 258 8.711138 10 C py 316 -7.887223 12 N py 287 -5.924101 11 C py 228 5.704369 9 C px 401 -5.276441 15 O s 229 -5.203314 9 C py 431 4.964260 16 N px 343 4.924376 13 O s 169 -4.455787 7 C s 488 4.217469 18 O s Vector 141 Occ=0.000000D+00 E= 4.644426D-01 MO Center= -4.8D-02, -1.7D-01, 1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.658247 5 C py 44 -7.330494 2 N px 316 -7.273580 12 N py 286 -7.201144 11 C px 104 5.918747 4 C pz 102 5.884821 4 C px 200 -5.892291 8 C py 343 5.723417 13 O s 430 -5.636651 16 N s 432 5.424758 16 N py Vector 142 Occ=0.000000D+00 E= 4.739819D-01 MO Center= 4.1D-01, 4.1D-02, 1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 10.437043 15 O s 169 9.553724 7 C s 257 -9.497457 10 C px 546 -8.371221 23 H s 228 8.082472 9 C px 44 8.008012 2 N px 315 7.380023 12 N px 97 -6.181234 4 C s 102 -5.833805 4 C px 286 5.604902 11 C px Vector 143 Occ=0.000000D+00 E= 4.768538D-01 MO Center= 1.6D-02, -5.5D-01, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.635936 7 C s 43 10.165371 2 N s 130 -9.605736 5 C s 430 9.140402 16 N s 133 7.406775 5 C pz 252 -6.928546 10 C s 14 -6.332119 1 O s 45 -5.972595 2 N py 228 5.642089 9 C px 287 5.277408 11 C py Vector 144 Occ=0.000000D+00 E= 4.858230D-01 MO Center= -8.4D-02, 1.1D+00, 1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 10.317192 8 C px 200 -9.671647 8 C py 194 8.807859 8 C s 432 8.738065 16 N py 430 8.575804 16 N s 431 -7.305724 16 N px 169 7.249078 7 C s 228 -6.286289 9 C px 546 -5.538374 23 H s 133 5.235184 5 C pz Vector 145 Occ=0.000000D+00 E= 4.966587D-01 MO Center= 5.7D-01, 1.1D-01, 1.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 12.269654 11 C px 102 -10.089986 4 C px 257 -9.240685 10 C px 200 -8.360610 8 C py 229 7.918440 9 C py 258 -7.859606 10 C py 132 7.753029 5 C py 316 7.657608 12 N py 44 7.058282 2 N px 72 6.851249 3 O s Vector 146 Occ=0.000000D+00 E= 5.015217D-01 MO Center= 2.5D-01, 1.6D-02, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.468172 7 C s 314 15.217546 12 N s 43 11.431958 2 N s 130 -11.192242 5 C s 228 8.146239 9 C px 372 -8.085014 14 O s 257 -7.918313 10 C px 133 7.793584 5 C pz 343 -6.612225 13 O s 102 5.570981 4 C px Vector 147 Occ=0.000000D+00 E= 5.060193D-01 MO Center= 2.5D-01, -6.3D-01, -8.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 23.484209 2 N s 314 12.670245 12 N s 257 -12.134479 10 C px 132 9.282098 5 C py 287 8.949721 11 C py 229 8.729391 9 C py 72 -8.118107 3 O s 315 7.837224 12 N px 258 -7.506138 10 C py 343 -7.116830 13 O s Vector 148 Occ=0.000000D+00 E= 5.153829D-01 MO Center= 3.4D-01, 4.3D-02, 1.6D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 23.408227 12 N s 169 20.272321 7 C s 430 -14.232668 16 N s 43 -13.929525 2 N s 133 10.919147 5 C pz 257 -10.952780 10 C px 200 9.737385 8 C py 130 -9.359755 5 C s 372 -8.579425 14 O s 459 8.120983 17 O s Vector 149 Occ=0.000000D+00 E= 5.303134D-01 MO Center= -1.1D+00, -2.0D-02, -1.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.174956 7 C s 430 14.799925 16 N s 199 14.615928 8 C px 200 -14.021445 8 C py 257 10.833952 10 C px 133 10.723732 5 C pz 431 -9.512832 16 N px 287 -8.898278 11 C py 432 8.791530 16 N py 130 -8.240566 5 C s Vector 150 Occ=0.000000D+00 E= 5.336268D-01 MO Center= 5.7D-01, -7.4D-01, 2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.929629 2 N s 72 -8.113044 3 O s 169 -5.691793 7 C s 316 5.434252 12 N py 314 5.204159 12 N s 131 5.123525 5 C px 343 -5.046152 13 O s 286 4.912362 11 C px 430 -4.496213 16 N s 223 4.300975 9 C s Vector 151 Occ=0.000000D+00 E= 5.385449D-01 MO Center= -3.8D-01, 9.4D-01, 1.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.341894 16 N s 43 -13.763269 2 N s 132 -8.670846 5 C py 488 -8.299749 18 O s 14 7.406095 1 O s 459 -6.226027 17 O s 126 5.568485 5 C s 372 4.066971 14 O s 431 -4.025207 16 N px 402 -4.004032 15 O px Vector 152 Occ=0.000000D+00 E= 5.488788D-01 MO Center= -8.3D-02, -1.7D-01, -5.2D-04, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 24.995068 2 N s 314 -18.529525 12 N s 430 -18.423695 16 N s 169 16.339017 7 C s 257 13.336702 10 C px 103 12.445016 4 C py 372 12.337118 14 O s 102 11.889547 4 C px 14 -10.790367 1 O s 401 10.778063 15 O s Vector 153 Occ=0.000000D+00 E= 5.646903D-01 MO Center= 7.5D-01, 2.9D-01, 4.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 21.543470 12 N s 169 -15.834728 7 C s 430 -15.893901 16 N s 257 -12.797918 10 C px 343 -11.978146 13 O s 126 11.756002 5 C s 199 -9.684832 8 C px 133 -8.515127 5 C pz 102 -7.931712 4 C px 488 7.538765 18 O s Vector 154 Occ=0.000000D+00 E= 5.712993D-01 MO Center= -6.7D-01, 4.0D-01, -7.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 20.877100 16 N s 488 -17.275326 18 O s 314 13.841708 12 N s 169 -11.629093 7 C s 43 -11.032646 2 N s 200 -10.267151 8 C py 281 -9.831023 11 C s 229 8.617205 9 C py 257 -7.810858 10 C px 258 -7.763920 10 C py Vector 155 Occ=0.000000D+00 E= 5.783265D-01 MO Center= -5.4D-01, -9.8D-01, -7.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 33.342466 2 N s 72 -17.000864 3 O s 103 15.113442 4 C py 102 11.593444 4 C px 281 -9.324224 11 C s 44 -8.534234 2 N px 287 -6.450795 11 C py 130 -5.956691 5 C s 488 5.972530 18 O s 343 -5.703556 13 O s Vector 156 Occ=0.000000D+00 E= 5.827935D-01 MO Center= -1.5D-01, 4.5D-01, -2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 26.964131 16 N s 199 14.847710 8 C px 200 -13.689218 8 C py 169 12.039030 7 C s 488 -11.230888 18 O s 257 9.628816 10 C px 130 -8.302059 5 C s 223 -8.281891 9 C s 431 -7.614990 16 N px 459 -6.448948 17 O s Vector 157 Occ=0.000000D+00 E= 5.914165D-01 MO Center= 3.7D-01, -1.9D-01, -9.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 25.974704 16 N s 372 -12.772221 14 O s 459 -12.390735 17 O s 14 -11.320588 1 O s 169 11.120036 7 C s 72 10.557272 3 O s 316 -9.927475 12 N py 200 -9.782063 8 C py 343 9.567645 13 O s 126 -8.723797 5 C s Vector 158 Occ=0.000000D+00 E= 5.993767D-01 MO Center= -5.8D-01, 1.9D-01, -6.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.666374 7 C s 459 -20.752529 17 O s 133 14.984382 5 C pz 430 12.172363 16 N s 431 12.173008 16 N px 14 -11.107831 1 O s 488 10.536030 18 O s 257 -10.480972 10 C px 432 10.494418 16 N py 343 -10.133982 13 O s Vector 159 Occ=0.000000D+00 E= 6.028262D-01 MO Center= -7.2D-01, -3.0D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 11.069116 18 O s 72 10.453644 3 O s 430 -8.246423 16 N s 43 -6.347181 2 N s 431 6.297115 16 N px 194 6.071859 8 C s 314 -5.462501 12 N s 459 -5.052937 17 O s 97 4.904058 4 C s 223 4.688497 9 C s Vector 160 Occ=0.000000D+00 E= 6.073671D-01 MO Center= 2.4D-01, -2.4D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.488522 7 C s 430 17.979429 16 N s 126 15.265951 5 C s 43 14.740397 2 N s 314 -13.462471 12 N s 130 -12.975729 5 C s 343 11.244824 13 O s 257 10.882143 10 C px 133 9.698603 5 C pz 199 9.327803 8 C px Vector 161 Occ=0.000000D+00 E= 6.160702D-01 MO Center= -5.3D-01, -4.1D-01, -9.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 13.204960 2 N px 132 -12.916444 5 C py 286 12.503114 11 C px 14 -11.311375 1 O s 343 -11.205113 13 O s 72 11.058678 3 O s 169 10.650852 7 C s 316 10.590274 12 N py 430 7.773219 16 N s 257 -7.425254 10 C px Vector 162 Occ=0.000000D+00 E= 6.214715D-01 MO Center= 6.9D-01, 1.4D-01, 4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 20.401053 12 N py 372 19.060881 14 O s 459 -18.876925 17 O s 343 -17.228520 13 O s 430 14.478895 16 N s 258 -11.574793 10 C py 200 -10.798483 8 C py 103 -10.336871 4 C py 132 10.212846 5 C py 14 9.925021 1 O s Vector 163 Occ=0.000000D+00 E= 6.375207D-01 MO Center= -4.2D-01, -9.6D-01, -4.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.547315 1 O s 72 -17.482397 3 O s 44 -17.169046 2 N px 45 8.092058 2 N py 430 -8.101827 16 N s 316 -7.924867 12 N py 132 7.729676 5 C py 286 -7.740909 11 C px 46 -7.452427 2 N pz 223 -6.570344 9 C s Vector 164 Occ=0.000000D+00 E= 6.406397D-01 MO Center= -1.1D-01, -2.2D-01, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.062964 7 C s 72 -7.523773 3 O s 257 6.988271 10 C px 43 6.460417 2 N s 488 -6.450935 18 O s 430 6.257035 16 N s 126 -5.813968 5 C s 199 5.820776 8 C px 165 5.424146 7 C s 223 5.386989 9 C s Vector 165 Occ=0.000000D+00 E= 6.456168D-01 MO Center= 1.8D-01, 3.5D-01, -9.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -16.867793 18 O s 459 15.644292 17 O s 372 14.205223 14 O s 431 -12.348329 16 N px 316 11.859391 12 N py 343 -10.188557 13 O s 228 -9.386580 9 C px 432 -8.928152 16 N py 169 8.852895 7 C s 433 -7.436778 16 N pz Vector 166 Occ=0.000000D+00 E= 6.574709D-01 MO Center= 6.7D-02, -6.0D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.704264 7 C s 72 -11.979386 3 O s 316 -10.936144 12 N py 43 10.793165 2 N s 102 10.277820 4 C px 44 -10.082421 2 N px 133 10.056385 5 C pz 372 -9.096508 14 O s 343 8.569401 13 O s 459 -8.074411 17 O s Vector 167 Occ=0.000000D+00 E= 6.644487D-01 MO Center= -1.0D+00, -1.7D-01, -1.3D+00, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.634508 7 C s 459 9.423990 17 O s 430 -9.139147 16 N s 43 -8.188750 2 N s 165 8.155807 7 C s 252 -7.158323 10 C s 200 7.010631 8 C py 103 -6.163540 4 C py 194 5.811125 8 C s 431 -5.787996 16 N px Vector 168 Occ=0.000000D+00 E= 6.667524D-01 MO Center= -1.0D+00, -2.7D-01, -5.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.044738 2 N s 97 -13.940022 4 C s 14 -11.182877 1 O s 488 -9.777330 18 O s 431 -8.378228 16 N px 459 8.082496 17 O s 44 7.506862 2 N px 132 -7.336106 5 C py 103 6.773083 4 C py 194 6.206883 8 C s Vector 169 Occ=0.000000D+00 E= 6.752396D-01 MO Center= -7.3D-01, 2.8D-01, -1.6D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.874135 7 C s 165 10.680647 7 C s 133 8.360674 5 C pz 223 -8.244919 9 C s 194 6.991157 8 C s 130 -6.537444 5 C s 459 6.478772 17 O s 431 -6.284684 16 N px 488 -5.637255 18 O s 14 5.091644 1 O s Vector 170 Occ=0.000000D+00 E= 6.773743D-01 MO Center= -6.5D-01, -1.7D-01, -1.1D+00, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.390417 7 C s 133 8.092591 5 C pz 130 -7.749476 5 C s 430 6.917766 16 N s 199 5.372393 8 C px 72 -5.165229 3 O s 165 5.176569 7 C s 44 -4.976568 2 N px 459 -4.993179 17 O s 102 4.863944 4 C px Vector 171 Occ=0.000000D+00 E= 6.873578D-01 MO Center= 4.5D-01, 4.3D-01, -9.8D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.752172 16 N s 252 8.308880 10 C s 194 -7.950508 8 C s 314 -5.101049 12 N s 131 -4.169003 5 C px 315 4.188376 12 N px 126 4.034154 5 C s 286 3.831937 11 C px 223 -3.681415 9 C s 281 3.621791 11 C s Vector 172 Occ=0.000000D+00 E= 6.907579D-01 MO Center= -3.2D-01, 2.3D-01, -5.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 12.216564 16 N s 316 11.948410 12 N py 286 10.596399 11 C px 44 10.529702 2 N px 72 10.543157 3 O s 343 -9.952611 13 O s 488 -9.600404 18 O s 14 -8.330543 1 O s 199 7.653225 8 C px 372 7.284550 14 O s Vector 173 Occ=0.000000D+00 E= 6.946222D-01 MO Center= -3.8D-01, 7.4D-01, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.681979 7 C s 130 -10.461048 5 C s 430 10.107300 16 N s 199 9.700160 8 C px 431 -9.434257 16 N px 488 -9.193659 18 O s 314 8.839724 12 N s 102 8.311730 4 C px 72 -7.827669 3 O s 133 7.670252 5 C pz Vector 174 Occ=0.000000D+00 E= 7.076972D-01 MO Center= -1.5D-02, 3.5D-01, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.762750 12 N s 126 6.961109 5 C s 252 -6.371623 10 C s 432 5.295452 16 N py 343 -5.061677 13 O s 194 4.934898 8 C s 229 4.499084 9 C py 43 -4.188420 2 N s 165 -4.159759 7 C s 459 -3.766757 17 O s Vector 175 Occ=0.000000D+00 E= 7.184999D-01 MO Center= -1.2D-01, 1.3D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -9.461296 12 N s 257 9.010356 10 C px 252 8.822672 10 C s 194 8.272238 8 C s 132 7.599660 5 C py 199 6.968380 8 C px 372 6.443345 14 O s 223 -6.395317 9 C s 228 -6.415244 9 C px 126 -6.005661 5 C s Vector 176 Occ=0.000000D+00 E= 7.291091D-01 MO Center= -2.9D-01, -1.4D-01, -6.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.413508 7 C s 126 -14.650015 5 C s 130 -12.476285 5 C s 165 12.280445 7 C s 133 9.021807 5 C pz 97 8.389400 4 C s 102 7.992589 4 C px 172 6.019474 7 C pz 314 -5.969563 12 N s 316 -5.996935 12 N py Vector 177 Occ=0.000000D+00 E= 7.315179D-01 MO Center= 2.2D-01, 2.3D-01, 1.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.501355 12 N s 546 7.448320 23 H s 252 -7.295694 10 C s 459 -4.784174 17 O s 372 -4.636153 14 O s 401 -4.186882 15 O s 431 3.883280 16 N px 257 -3.793227 10 C px 44 -3.769919 2 N px 343 -3.650720 13 O s Vector 178 Occ=0.000000D+00 E= 7.398259D-01 MO Center= -3.0D-01, -1.3D-01, -6.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.157441 7 C s 130 -11.191319 5 C s 43 9.628702 2 N s 133 9.185939 5 C pz 430 7.297633 16 N s 165 6.868796 7 C s 172 6.280080 7 C pz 198 -6.171681 8 C s 287 5.670326 11 C py 459 -5.648674 17 O s Vector 179 Occ=0.000000D+00 E= 7.480708D-01 MO Center= -1.5D-01, 1.8D-01, 2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.136815 5 C s 252 11.778072 10 C s 281 -9.283285 11 C s 131 -8.554023 5 C px 546 -7.647223 23 H s 314 -7.605817 12 N s 343 6.000275 13 O s 194 -5.964919 8 C s 287 5.934669 11 C py 430 5.659831 16 N s Vector 180 Occ=0.000000D+00 E= 7.590665D-01 MO Center= -2.0D-02, 8.5D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 12.984384 23 H s 401 -10.322396 15 O s 200 10.052289 8 C py 223 8.727626 9 C s 169 6.889714 7 C s 316 -6.077895 12 N py 372 -5.344229 14 O s 130 -5.288377 5 C s 132 -5.154158 5 C py 194 5.117432 8 C s Vector 181 Occ=0.000000D+00 E= 7.697039D-01 MO Center= -1.1D+00, -1.1D-01, -1.7D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 25.861643 7 C s 165 10.915345 7 C s 130 -8.842395 5 C s 131 8.119302 5 C px 286 6.505818 11 C px 516 -5.662137 20 H s 506 -5.271390 19 H s 257 -5.008394 10 C px 526 -4.717569 21 H s 194 -4.611572 8 C s Vector 182 Occ=0.000000D+00 E= 7.799706D-01 MO Center= 4.8D-02, -7.8D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.422890 7 C s 130 -13.827803 5 C s 43 12.793496 2 N s 430 9.911197 16 N s 133 9.730338 5 C pz 287 -8.415829 11 C py 546 -7.373071 23 H s 102 7.026448 4 C px 536 -6.908392 22 H s 199 6.571598 8 C px Vector 183 Occ=0.000000D+00 E= 8.006021D-01 MO Center= 6.1D-02, -3.5D-01, 3.7D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.527043 7 C s 223 9.255555 9 C s 401 -6.749672 15 O s 131 -6.570395 5 C px 252 -5.141978 10 C s 281 4.987498 11 C s 133 4.939872 5 C pz 165 4.333460 7 C s 43 4.077125 2 N s 199 3.947976 8 C px Vector 184 Occ=0.000000D+00 E= 8.074789D-01 MO Center= 2.6D-01, -2.1D-01, 8.0D-03, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.674169 7 C s 130 -15.742751 5 C s 43 11.956256 2 N s 102 10.623104 4 C px 133 10.406645 5 C pz 199 8.156170 8 C px 281 -6.842100 11 C s 430 6.617617 16 N s 72 -6.565456 3 O s 198 -5.991192 8 C s Vector 185 Occ=0.000000D+00 E= 8.108204D-01 MO Center= -1.3D-01, -4.7D-01, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.059873 4 C s 43 -14.345117 2 N s 430 12.622314 16 N s 252 -11.265139 10 C s 314 9.745763 12 N s 223 9.208251 9 C s 194 -9.078524 8 C s 401 -6.626058 15 O s 488 -6.342389 18 O s 546 6.197501 23 H s Vector 186 Occ=0.000000D+00 E= 8.270859D-01 MO Center= -2.3D-01, 1.3D-02, -2.0D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.413920 16 N s 169 12.139503 7 C s 194 -10.074641 8 C s 165 9.856059 7 C s 130 -7.687335 5 C s 199 6.570198 8 C px 102 5.473477 4 C px 223 4.893134 9 C s 133 4.434542 5 C pz 129 4.354686 5 C pz Vector 187 Occ=0.000000D+00 E= 8.375647D-01 MO Center= 4.5D-01, 2.8D-01, 6.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.214815 9 C s 310 -7.417103 12 N s 195 -6.638584 8 C px 430 -6.408657 16 N s 194 -5.929365 8 C s 97 -5.858509 4 C s 224 -5.414586 9 C px 229 5.132005 9 C py 169 -4.899661 7 C s 165 4.450341 7 C s Vector 188 Occ=0.000000D+00 E= 8.482612D-01 MO Center= 3.5D-01, -6.0D-01, 7.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 17.753939 10 C s 43 -12.014679 2 N s 130 11.443123 5 C s 169 -10.690998 7 C s 314 -10.058020 12 N s 281 -7.003514 11 C s 223 -6.638952 9 C s 97 6.554343 4 C s 546 5.715175 23 H s 198 5.647209 8 C s Vector 189 Occ=0.000000D+00 E= 8.497154D-01 MO Center= 2.6D-01, 2.4D-01, 1.6D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.499465 7 C s 169 8.768556 7 C s 430 7.444928 16 N s 130 -6.259563 5 C s 194 -5.730177 8 C s 546 5.683107 23 H s 199 5.644072 8 C px 314 -5.319190 12 N s 401 -5.076073 15 O s 43 4.961652 2 N s Vector 190 Occ=0.000000D+00 E= 8.677479D-01 MO Center= 5.5D-01, -3.2D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -10.823477 9 C s 194 9.960297 8 C s 39 6.596028 2 N s 430 -6.620135 16 N s 97 -6.146413 4 C s 310 -6.105513 12 N s 488 4.691758 18 O s 546 -4.574839 23 H s 130 4.364255 5 C s 281 3.823158 11 C s Vector 191 Occ=0.000000D+00 E= 8.711859D-01 MO Center= 2.6D-01, 8.2D-01, 1.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 6.942523 23 H s 223 -6.264072 9 C s 314 5.315628 12 N s 401 -5.286935 15 O s 165 5.117057 7 C s 281 4.315628 11 C s 254 4.028903 10 C py 194 -3.928335 8 C s 257 -3.832981 10 C px 169 3.507180 7 C s Vector 192 Occ=0.000000D+00 E= 8.840240D-01 MO Center= -4.6D-01, -2.6D-01, -3.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.689451 4 C s 126 -12.112828 5 C s 169 11.137488 7 C s 165 11.003225 7 C s 223 -10.297917 9 C s 194 8.725635 8 C s 133 6.967694 5 C pz 43 -4.927680 2 N s 282 4.698695 11 C px 401 4.553741 15 O s Vector 193 Occ=0.000000D+00 E= 8.860662D-01 MO Center= -6.0D-01, 1.8D-01, -4.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -8.586925 16 N s 165 8.506815 7 C s 43 8.101180 2 N s 252 6.932918 10 C s 97 -6.538450 4 C s 130 -5.996775 5 C s 430 5.499713 16 N s 223 -4.585943 9 C s 126 -4.387199 5 C s 199 4.009854 8 C px Vector 194 Occ=0.000000D+00 E= 8.924401D-01 MO Center= -5.1D-02, -2.4D-01, 2.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 7.826614 23 H s 281 6.925953 11 C s 98 -6.834467 4 C px 128 6.334748 5 C py 195 6.317815 8 C px 223 -5.972895 9 C s 401 -5.907996 15 O s 39 -5.786760 2 N s 426 5.572037 16 N s 430 5.546791 16 N s Vector 195 Occ=0.000000D+00 E= 9.068524D-01 MO Center= -3.9D-01, 1.9D-01, -1.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.971736 11 C s 97 -9.213187 4 C s 254 5.302605 10 C py 165 -4.821431 7 C s 426 -4.492973 16 N s 45 4.012030 2 N py 225 3.919627 9 C py 224 -3.832468 9 C px 132 3.809254 5 C py 196 -3.572872 8 C py Vector 196 Occ=0.000000D+00 E= 9.116839D-01 MO Center= 3.5D-01, 3.5D-01, 2.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.079536 11 C s 257 6.193333 10 C px 224 -6.036393 9 C px 252 -5.876824 10 C s 254 5.809730 10 C py 546 4.930941 23 H s 199 4.804376 8 C px 228 -4.806023 9 C px 283 4.325035 11 C py 126 4.045632 5 C s Vector 197 Occ=0.000000D+00 E= 9.205869D-01 MO Center= 4.5D-02, -1.2D-01, -4.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 22.576590 11 C s 252 -13.919112 10 C s 97 -11.059139 4 C s 98 -8.885608 4 C px 401 7.131366 15 O s 546 -7.143920 23 H s 430 -6.304452 16 N s 43 -6.246809 2 N s 102 -5.222162 4 C px 199 -4.846080 8 C px Vector 198 Occ=0.000000D+00 E= 9.325742D-01 MO Center= -5.0D-01, 5.2D-01, -4.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.794206 7 C s 194 -10.356399 8 C s 169 -9.431133 7 C s 223 8.783975 9 C s 401 -6.342898 15 O s 546 5.498373 23 H s 459 -5.041782 17 O s 130 4.602813 5 C s 97 -4.480614 4 C s 129 4.405333 5 C pz Vector 199 Occ=0.000000D+00 E= 9.592817D-01 MO Center= 6.1D-02, -2.0D-01, 2.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.494721 16 N s 39 5.512820 2 N s 401 -5.133010 15 O s 225 5.044648 9 C py 430 4.721364 16 N s 252 4.429915 10 C s 43 4.357158 2 N s 196 -3.932434 8 C py 253 -3.416354 10 C px 194 -3.282653 8 C s Vector 200 Occ=0.000000D+00 E= 9.674379D-01 MO Center= -1.5D-01, -4.6D-01, -3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.798255 7 C s 133 9.201375 5 C pz 39 7.132466 2 N s 130 -6.137084 5 C s 310 5.046888 12 N s 281 -4.801150 11 C s 401 -4.792512 15 O s 99 4.616938 4 C py 199 4.620702 8 C px 43 4.569625 2 N s Vector 201 Occ=0.000000D+00 E= 9.845777D-01 MO Center= 1.1D+00, -3.1D-02, 3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.420148 7 C s 133 3.562899 5 C pz 259 3.465396 10 C pz 223 -3.160363 9 C s 317 -3.004674 12 N pz 316 -2.871393 12 N py 102 2.695724 4 C px 103 2.511619 4 C py 426 2.494768 16 N s 287 -2.223867 11 C py Vector 202 Occ=0.000000D+00 E= 9.910027D-01 MO Center= -1.0D+00, -5.0D-02, -6.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 -3.936134 8 C py 132 3.595632 5 C py 201 2.939019 8 C pz 104 -2.844747 4 C pz 401 2.794080 15 O s 252 -2.694794 10 C s 196 2.398795 8 C py 432 2.292510 16 N py 103 -2.229554 4 C py 546 -2.141018 23 H s Vector 203 Occ=0.000000D+00 E= 9.997974D-01 MO Center= -7.4D-01, -7.2D-02, -5.6D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.389433 10 C s 254 4.117770 10 C py 223 -4.011412 9 C s 310 -4.016276 12 N s 201 3.915085 8 C pz 104 -3.765123 4 C pz 257 3.660921 10 C px 102 3.557000 4 C px 286 -3.206521 11 C px 44 -3.145197 2 N px Vector 204 Occ=0.000000D+00 E= 1.014594D+00 MO Center= -3.0D-01, 2.1D-02, -6.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.030634 10 C s 225 5.887461 9 C py 401 -5.822271 15 O s 97 5.725381 4 C s 281 -5.223594 11 C s 430 5.195720 16 N s 310 -4.383532 12 N s 39 -4.287675 2 N s 196 -4.029254 8 C py 99 -3.005944 4 C py Vector 205 Occ=0.000000D+00 E= 1.024395D+00 MO Center= 5.1D-02, -4.3D-01, -2.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.361977 8 C s 426 -6.501052 16 N s 314 -5.949148 12 N s 43 5.866252 2 N s 126 -5.696374 5 C s 310 -5.493415 12 N s 132 4.348122 5 C py 253 4.334186 10 C px 98 -4.271750 4 C px 281 4.141314 11 C s Vector 206 Occ=0.000000D+00 E= 1.033232D+00 MO Center= 6.3D-01, 1.8D-01, 3.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.447722 9 C s 254 -7.829845 10 C py 252 -7.574726 10 C s 126 -6.838679 5 C s 224 4.303084 9 C px 282 -3.963392 11 C px 314 3.712856 12 N s 401 -3.666317 15 O s 431 3.677695 16 N px 281 -3.480269 11 C s Vector 207 Occ=0.000000D+00 E= 1.048271D+00 MO Center= 1.5D+00, 2.1D-01, 4.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.536479 5 C s 310 -8.636677 12 N s 314 7.737940 12 N s 254 -5.407313 10 C py 252 5.235277 10 C s 165 -5.042293 7 C s 311 4.823018 12 N px 196 4.581670 8 C py 253 4.582375 10 C px 225 -4.248698 9 C py Vector 208 Occ=0.000000D+00 E= 1.049984D+00 MO Center= -1.1D+00, -8.1D-01, -6.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.790569 2 N s 126 9.607583 5 C s 39 -6.632345 2 N s 430 -5.650045 16 N s 99 -4.711766 4 C py 14 -4.409957 1 O s 223 -4.143267 9 C s 195 4.110780 8 C px 97 4.007233 4 C s 41 -3.698239 2 N py Vector 209 Occ=0.000000D+00 E= 1.058557D+00 MO Center= -2.1D-01, 4.6D-01, 3.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.734110 5 C s 252 -11.848755 10 C s 430 10.829888 16 N s 194 -8.298593 8 C s 225 -5.824191 9 C py 97 -5.600518 4 C s 459 -5.331502 17 O s 99 -4.821289 4 C py 228 4.702593 9 C px 223 4.462660 9 C s Vector 210 Occ=0.000000D+00 E= 1.070941D+00 MO Center= 1.1D-01, -4.2D-02, -1.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.715536 5 C s 281 -7.227597 11 C s 169 -7.179969 7 C s 165 -5.635358 7 C s 130 5.138920 5 C s 224 4.951301 9 C px 43 -4.712837 2 N s 194 4.604079 8 C s 133 -4.468840 5 C pz 97 -4.409144 4 C s Vector 211 Occ=0.000000D+00 E= 1.082356D+00 MO Center= 7.7D-02, 1.3D-01, -3.1D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.308238 8 C s 426 -7.650419 16 N s 165 5.964597 7 C s 196 4.829871 8 C py 223 -4.799462 9 C s 169 4.467202 7 C s 126 -4.279869 5 C s 253 -4.164449 10 C px 431 -3.959674 16 N px 199 3.820011 8 C px Vector 212 Occ=0.000000D+00 E= 1.106519D+00 MO Center= 3.0D-01, 1.2D+00, 1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.328297 5 C s 224 11.217744 9 C px 194 10.428804 8 C s 169 -8.320761 7 C s 252 -7.898343 10 C s 426 -7.736181 16 N s 196 7.400004 8 C py 254 -6.055789 10 C py 430 -5.782324 16 N s 165 -5.498492 7 C s Vector 213 Occ=0.000000D+00 E= 1.116943D+00 MO Center= 2.1D-01, -1.2D-01, 2.0D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.953426 11 C s 97 -6.416081 4 C s 310 -6.211630 12 N s 253 5.710876 10 C px 194 -5.586956 8 C s 252 -5.392865 10 C s 43 5.212499 2 N s 223 5.132561 9 C s 430 -4.418570 16 N s 99 4.233710 4 C py Vector 214 Occ=0.000000D+00 E= 1.124684D+00 MO Center= 1.5D-01, 6.9D-02, 5.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.181450 5 C s 169 -7.664320 7 C s 194 -7.573161 8 C s 43 -6.774438 2 N s 99 -6.311262 4 C py 254 5.010748 10 C py 130 4.687360 5 C s 283 4.598409 11 C py 224 -4.241269 9 C px 282 3.822065 11 C px Vector 215 Occ=0.000000D+00 E= 1.144432D+00 MO Center= -4.2D-01, -4.6D-01, -3.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.130036 9 C s 252 -10.479665 10 C s 97 -8.976077 4 C s 126 -8.901560 5 C s 253 8.486824 10 C px 281 8.388578 11 C s 430 6.734367 16 N s 43 -5.533588 2 N s 132 -5.396966 5 C py 39 5.164920 2 N s Vector 216 Occ=0.000000D+00 E= 1.154157D+00 MO Center= 4.2D-01, -1.5D-01, 3.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.839440 8 C s 126 -11.046575 5 C s 97 10.230333 4 C s 281 -9.199354 11 C s 223 -7.433501 9 C s 253 -5.935573 10 C px 43 5.376612 2 N s 282 4.411454 11 C px 196 -4.170087 8 C py 225 4.090280 9 C py Vector 217 Occ=0.000000D+00 E= 1.161217D+00 MO Center= -4.2D-01, -4.0D-01, -4.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.570743 5 C s 310 8.943910 12 N s 252 -8.385384 10 C s 43 5.684337 2 N s 39 -5.630609 2 N s 196 5.437724 8 C py 253 -4.990911 10 C px 131 -4.399993 5 C px 99 -3.579794 4 C py 224 3.537610 9 C px Vector 218 Occ=0.000000D+00 E= 1.172572D+00 MO Center= -3.4D-01, -1.1D-01, -3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.033707 5 C s 169 4.968846 7 C s 426 -4.716224 16 N s 224 -4.365543 9 C px 194 -4.007032 8 C s 195 -3.574179 8 C px 310 -3.402533 12 N s 368 2.696722 14 O s 200 2.543733 8 C py 287 -2.475458 11 C py Vector 219 Occ=0.000000D+00 E= 1.175406D+00 MO Center= 1.6D+00, -2.5D-01, 4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.864175 10 C s 343 -4.821815 13 O s 430 -4.637528 16 N s 311 3.432072 12 N px 314 3.379254 12 N s 281 -3.270142 11 C s 372 -3.247438 14 O s 310 2.960281 12 N s 286 2.732031 11 C px 488 2.483114 18 O s Vector 220 Occ=0.000000D+00 E= 1.186065D+00 MO Center= -2.8D-01, 3.5D-01, -4.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.107708 9 C s 252 -11.716437 10 C s 126 11.255276 5 C s 281 11.033308 11 C s 97 -9.451309 4 C s 165 8.308406 7 C s 253 7.613924 10 C px 225 -7.516921 9 C py 196 7.368943 8 C py 426 -7.044890 16 N s Vector 221 Occ=0.000000D+00 E= 1.188112D+00 MO Center= -5.0D-01, -3.2D-01, -2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.924230 2 N s 426 5.679518 16 N s 165 5.000211 7 C s 195 4.241923 8 C px 401 -4.049019 15 O s 127 -3.942982 5 C px 43 3.613435 2 N s 14 -3.586969 1 O s 126 -3.428848 5 C s 72 -3.393735 3 O s Vector 222 Occ=0.000000D+00 E= 1.193066D+00 MO Center= -6.6D-01, 1.1D+00, -5.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.128436 5 C s 97 -8.148830 4 C s 426 -7.875829 16 N s 459 6.941619 17 O s 281 4.749306 11 C s 430 -4.551857 16 N s 99 -4.456354 4 C py 127 4.397668 5 C px 196 4.399884 8 C py 39 -3.995431 2 N s Vector 223 Occ=0.000000D+00 E= 1.199228D+00 MO Center= -2.8D-02, -1.6D+00, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.353478 7 C s 165 5.110199 7 C s 194 -4.474891 8 C s 281 3.922989 11 C s 223 3.779028 9 C s 310 -3.538756 12 N s 430 -3.367165 16 N s 43 3.223750 2 N s 343 3.239000 13 O s 126 -3.005624 5 C s Vector 224 Occ=0.000000D+00 E= 1.205803D+00 MO Center= -1.4D-01, -2.9D-02, -9.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.690710 11 C s 252 7.628232 10 C s 223 -6.751688 9 C s 253 -5.329589 10 C px 194 5.018385 8 C s 283 -3.874007 11 C py 39 3.396665 2 N s 43 3.387036 2 N s 225 3.237996 9 C py 103 2.966626 4 C py Vector 225 Occ=0.000000D+00 E= 1.210083D+00 MO Center= 6.7D-01, -1.3D+00, 9.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.927779 5 C s 97 -5.549678 4 C s 165 -3.784659 7 C s 43 -3.294452 2 N s 194 2.965988 8 C s 223 -2.723796 9 C s 257 2.734735 10 C px 169 -2.676952 7 C s 228 -2.488319 9 C px 286 -2.460540 11 C px Vector 226 Occ=0.000000D+00 E= 1.214372D+00 MO Center= 6.5D-02, 1.0D-01, 1.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.554153 7 C s 39 -6.184322 2 N s 426 5.809143 16 N s 165 5.472412 7 C s 99 -4.977242 4 C py 132 4.928910 5 C py 223 4.868326 9 C s 130 -4.371877 5 C s 281 4.282035 11 C s 133 4.225518 5 C pz Vector 227 Occ=0.000000D+00 E= 1.226895D+00 MO Center= -5.4D-01, -9.0D-01, -4.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.030457 2 N s 72 -8.004573 3 O s 39 6.396371 2 N s 165 -6.062463 7 C s 281 5.863190 11 C s 103 5.405135 4 C py 194 -5.242334 8 C s 287 -4.975316 11 C py 314 4.500106 12 N s 14 -4.097565 1 O s Vector 228 Occ=0.000000D+00 E= 1.228946D+00 MO Center= 2.9D-01, 1.3D+00, 3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.719294 9 C s 252 -6.018253 10 C s 194 -5.252578 8 C s 253 4.821243 10 C px 126 4.508459 5 C s 310 -4.082370 12 N s 97 -4.060332 4 C s 225 -3.918104 9 C py 201 -3.404228 8 C pz 200 2.741326 8 C py Vector 229 Occ=0.000000D+00 E= 1.232278D+00 MO Center= 1.2D+00, 3.5D-01, 2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.188171 7 C s 372 -5.211530 14 O s 169 4.378292 7 C s 316 -3.784428 12 N py 194 3.738292 8 C s 312 -3.595161 12 N py 126 -3.317506 5 C s 426 -3.290878 16 N s 310 3.255469 12 N s 14 3.083895 1 O s Vector 230 Occ=0.000000D+00 E= 1.238885D+00 MO Center= -7.6D-02, 8.3D-01, 1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 12.046430 16 N s 314 6.834081 12 N s 169 5.968518 7 C s 488 -5.551913 18 O s 200 -5.429995 8 C py 281 4.705405 11 C s 343 -4.383067 13 O s 459 -4.399367 17 O s 130 -4.045293 5 C s 133 4.052676 5 C pz Vector 231 Occ=0.000000D+00 E= 1.241588D+00 MO Center= 6.1D-01, 4.7D-01, 3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 16.240529 10 C s 281 -10.783466 11 C s 283 -6.627229 11 C py 253 -6.341332 10 C px 39 6.202936 2 N s 225 4.938648 9 C py 99 4.810737 4 C py 546 -4.325110 23 H s 195 -4.195184 8 C px 169 3.826838 7 C s Vector 232 Occ=0.000000D+00 E= 1.249140D+00 MO Center= 7.9D-02, 2.1D-01, 7.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.419162 5 C s 281 6.871981 11 C s 97 -6.166717 4 C s 194 -5.600036 8 C s 99 -4.587916 4 C py 223 4.357625 9 C s 253 4.321070 10 C px 426 4.304378 16 N s 310 -4.132562 12 N s 132 3.442837 5 C py Vector 233 Occ=0.000000D+00 E= 1.257973D+00 MO Center= -6.6D-01, -4.3D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.649037 8 C s 14 6.961079 1 O s 43 -6.989566 2 N s 281 -6.407140 11 C s 97 6.312978 4 C s 126 -5.364784 5 C s 310 5.147926 12 N s 252 -5.115833 10 C s 314 4.848105 12 N s 372 -4.842177 14 O s Vector 234 Occ=0.000000D+00 E= 1.260557D+00 MO Center= 2.1D-01, 2.0D-01, -6.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.394988 9 C s 194 -12.171458 8 C s 169 -7.395218 7 C s 97 -5.762434 4 C s 126 5.681380 5 C s 310 -5.450419 12 N s 253 5.415801 10 C px 459 -5.287587 17 O s 165 -5.042684 7 C s 372 -5.061158 14 O s Vector 235 Occ=0.000000D+00 E= 1.265047D+00 MO Center= 7.7D-01, -1.1D-02, 9.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.241870 8 C s 372 -7.841083 14 O s 314 7.719303 12 N s 43 -6.880229 2 N s 223 -6.032040 9 C s 72 4.939245 3 O s 310 4.840506 12 N s 426 -3.924573 16 N s 224 3.713119 9 C px 257 -3.487585 10 C px Vector 236 Occ=0.000000D+00 E= 1.269554D+00 MO Center= -6.3D-01, 5.5D-01, 6.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -8.791076 18 O s 72 8.473059 3 O s 431 -6.282110 16 N px 44 5.941542 2 N px 223 5.923873 9 C s 169 -5.759184 7 C s 343 -5.039180 13 O s 316 4.921241 12 N py 372 4.849017 14 O s 14 -4.816773 1 O s Vector 237 Occ=0.000000D+00 E= 1.283294D+00 MO Center= -3.6D-01, -6.7D-01, -3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 8.036548 10 C s 430 7.165988 16 N s 169 6.614844 7 C s 223 -6.635599 9 C s 97 -6.188170 4 C s 488 -5.700781 18 O s 195 5.529168 8 C px 130 -5.356373 5 C s 426 5.203761 16 N s 199 5.134810 8 C px Vector 238 Occ=0.000000D+00 E= 1.288403D+00 MO Center= -4.6D-01, -5.7D-01, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.783271 2 N s 459 8.097265 17 O s 39 7.949027 2 N s 14 -7.904270 1 O s 488 -7.108076 18 O s 126 -6.981919 5 C s 372 -6.885504 14 O s 169 6.593607 7 C s 99 6.263871 4 C py 281 -6.292395 11 C s Vector 239 Occ=0.000000D+00 E= 1.290846D+00 MO Center= -5.7D-02, -3.9D-01, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.127158 5 C s 314 6.855964 12 N s 459 6.719886 17 O s 372 -6.573157 14 O s 43 -5.976141 2 N s 97 -5.166853 4 C s 194 -5.026962 8 C s 252 4.906558 10 C s 432 -4.926897 16 N py 131 -4.418898 5 C px Vector 240 Occ=0.000000D+00 E= 1.299085D+00 MO Center= -1.7D-01, -2.4D-01, -8.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.244362 12 N s 169 9.388053 7 C s 72 8.215067 3 O s 343 -7.875202 13 O s 97 6.686594 4 C s 281 -6.368619 11 C s 488 5.689561 18 O s 44 5.575252 2 N px 14 -5.382092 1 O s 310 5.166351 12 N s Vector 241 Occ=0.000000D+00 E= 1.302639D+00 MO Center= -5.8D-01, -6.8D-01, -6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.983310 5 C s 165 -9.562487 7 C s 169 -8.524462 7 C s 314 -6.643495 12 N s 43 6.261347 2 N s 343 6.001861 13 O s 133 -4.298427 5 C pz 257 3.958824 10 C px 130 3.914486 5 C s 103 3.644592 4 C py Vector 242 Occ=0.000000D+00 E= 1.311939D+00 MO Center= 1.8D-01, 3.8D-01, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.435777 8 C s 281 -9.271874 11 C s 343 8.110535 13 O s 223 -7.630650 9 C s 252 6.102104 10 C s 314 -4.693360 12 N s 283 -4.383498 11 C py 316 -4.383419 12 N py 195 4.247217 8 C px 224 3.781515 9 C px Vector 243 Occ=0.000000D+00 E= 1.318037D+00 MO Center= -1.1D+00, 6.5D-01, -2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.376745 17 O s 488 -7.970337 18 O s 223 -7.526263 9 C s 126 -7.178059 5 C s 430 -6.401030 16 N s 314 6.324082 12 N s 194 5.313968 8 C s 397 5.108207 15 O s 97 4.942883 4 C s 254 4.802837 10 C py Vector 244 Occ=0.000000D+00 E= 1.334221D+00 MO Center= 1.2D-01, 2.1D-01, -4.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 21.255572 11 C s 169 12.806520 7 C s 252 -8.526214 10 C s 72 7.621408 3 O s 343 7.594241 13 O s 314 -7.088343 12 N s 430 6.926994 16 N s 133 6.807273 5 C pz 223 -6.709543 9 C s 253 6.218530 10 C px Vector 245 Occ=0.000000D+00 E= 1.339038D+00 MO Center= 3.2D-01, 4.3D-02, 9.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 20.294583 4 C s 254 13.404099 10 C py 43 -10.280714 2 N s 282 10.202415 11 C px 224 -9.165583 9 C px 194 -8.500840 8 C s 223 -7.603720 9 C s 225 6.049825 9 C py 98 5.805050 4 C px 14 5.201060 1 O s Vector 246 Occ=0.000000D+00 E= 1.340971D+00 MO Center= -4.1D-01, -4.9D-01, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.194248 7 C s 43 10.214239 2 N s 14 -9.892920 1 O s 133 7.417549 5 C pz 252 -7.278202 10 C s 130 -6.173870 5 C s 314 5.899387 12 N s 223 5.612236 9 C s 72 4.874825 3 O s 343 -4.621638 13 O s Vector 247 Occ=0.000000D+00 E= 1.354398D+00 MO Center= 4.8D-02, 3.1D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 13.800030 16 N s 223 -12.173626 9 C s 488 -9.845299 18 O s 126 8.508370 5 C s 372 -7.218359 14 O s 252 -6.848203 10 C s 195 6.397182 8 C px 281 5.884624 11 C s 316 -5.722281 12 N py 455 5.522692 17 O s Vector 248 Occ=0.000000D+00 E= 1.356654D+00 MO Center= -6.2D-01, -1.3D+00, -3.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.228373 2 N s 430 8.593448 16 N s 126 -8.425984 5 C s 68 7.225432 3 O s 14 -7.001035 1 O s 372 -6.400093 14 O s 459 -6.009611 17 O s 103 5.758766 4 C py 314 5.326910 12 N s 281 -5.093504 11 C s Vector 249 Occ=0.000000D+00 E= 1.368547D+00 MO Center= 5.8D-01, 1.7D-01, 3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.516250 1 O s 430 7.849958 16 N s 459 -7.357158 17 O s 98 6.717109 4 C px 252 -6.687483 10 C s 282 6.610392 11 C px 126 6.507236 5 C s 372 -6.333271 14 O s 314 6.144474 12 N s 195 -5.346110 8 C px Vector 250 Occ=0.000000D+00 E= 1.376982D+00 MO Center= -4.5D-01, 1.4D+00, 3.5D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.854383 16 N s 459 -12.151413 17 O s 169 10.760673 7 C s 43 8.823538 2 N s 126 -7.401202 5 C s 484 7.032589 18 O s 432 6.832139 16 N py 200 -6.626412 8 C py 199 6.492643 8 C px 130 -5.908412 5 C s Vector 251 Occ=0.000000D+00 E= 1.378628D+00 MO Center= 3.5D-01, 8.9D-03, 2.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.972513 11 C s 314 -9.248673 12 N s 43 -8.487168 2 N s 343 8.505281 13 O s 72 7.786075 3 O s 98 -7.196785 4 C px 97 -6.695265 4 C s 225 5.994713 9 C py 257 5.404011 10 C px 252 5.243439 10 C s Vector 252 Occ=0.000000D+00 E= 1.386133D+00 MO Center= -1.9D-01, -7.1D-01, -1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.316945 4 C s 223 -10.104251 9 C s 281 -9.297216 11 C s 282 9.063698 11 C px 14 7.711425 1 O s 254 7.584479 10 C py 252 -7.320553 10 C s 430 -7.234399 16 N s 98 7.064023 4 C px 459 6.676636 17 O s Vector 253 Occ=0.000000D+00 E= 1.393749D+00 MO Center= 6.3D-01, 4.7D-01, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.524627 12 N s 343 -11.245147 13 O s 223 -7.956667 9 C s 339 6.973016 13 O s 488 -6.983357 18 O s 257 -5.549851 10 C px 430 5.538633 16 N s 316 4.773649 12 N py 254 -4.608459 10 C py 281 -4.352824 11 C s Vector 254 Occ=0.000000D+00 E= 1.404287D+00 MO Center= 1.7D-02, 6.1D-01, -1.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.446643 7 C s 314 -13.067066 12 N s 372 12.240697 14 O s 97 12.142005 4 C s 194 11.970402 8 C s 281 -10.239427 11 C s 126 -8.561509 5 C s 252 8.208087 10 C s 257 7.085015 10 C px 133 7.046617 5 C pz Vector 255 Occ=0.000000D+00 E= 1.411265D+00 MO Center= -5.4D-01, 2.7D-01, -3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 10.026936 17 O s 225 -7.802789 9 C py 223 7.684528 9 C s 126 7.344681 5 C s 72 7.163922 3 O s 132 -7.062115 5 C py 14 -6.722553 1 O s 44 6.604629 2 N px 252 -6.522704 10 C s 281 5.487993 11 C s Vector 256 Occ=0.000000D+00 E= 1.422317D+00 MO Center= -5.2D-01, -3.4D-02, -3.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.601603 18 O s 223 9.317020 9 C s 43 -9.232101 2 N s 97 8.773160 4 C s 459 -8.314163 17 O s 431 7.830503 16 N px 169 -6.450860 7 C s 165 -6.375242 7 C s 372 6.193406 14 O s 316 5.899143 12 N py Vector 257 Occ=0.000000D+00 E= 1.428701D+00 MO Center= -4.2D-01, -2.4D-02, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -17.739369 4 C s 43 16.544366 2 N s 488 10.092518 18 O s 126 8.176886 5 C s 397 7.867218 15 O s 14 -7.819516 1 O s 430 -7.468606 16 N s 225 -6.231194 9 C py 431 5.616801 16 N px 103 5.551607 4 C py Vector 258 Occ=0.000000D+00 E= 1.433246D+00 MO Center= -4.0D-01, -1.4D-01, -3.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.033391 2 N s 459 10.615644 17 O s 72 -9.833840 3 O s 488 -7.103591 18 O s 431 -5.768191 16 N px 68 5.569516 3 O s 430 -5.303766 16 N s 44 -5.104765 2 N px 455 -4.699934 17 O s 223 4.649309 9 C s Vector 259 Occ=0.000000D+00 E= 1.437266D+00 MO Center= -3.5D-01, -6.8D-01, -4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.092919 5 C s 194 -15.793570 8 C s 72 -11.497809 3 O s 314 -10.403772 12 N s 14 10.220142 1 O s 44 -8.857875 2 N px 257 6.810997 10 C px 97 -6.722328 4 C s 165 6.378746 7 C s 430 6.300750 16 N s Vector 260 Occ=0.000000D+00 E= 1.442664D+00 MO Center= -9.4D-01, -2.2D-01, -5.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 19.069173 16 N s 281 -11.389124 11 C s 488 -9.606413 18 O s 72 9.546213 3 O s 44 7.718925 2 N px 169 7.387377 7 C s 254 -6.250871 10 C py 43 -5.437828 2 N s 165 5.316849 7 C s 194 -5.323924 8 C s Vector 261 Occ=0.000000D+00 E= 1.449079D+00 MO Center= 3.4D-01, -9.1D-02, 5.5D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 11.323462 10 C py 281 8.289926 11 C s 194 -6.780074 8 C s 14 5.758446 1 O s 430 5.470635 16 N s 283 4.623433 11 C py 224 -3.992799 9 C px 72 -3.879971 3 O s 44 -3.501352 2 N px 397 3.447717 15 O s Vector 262 Occ=0.000000D+00 E= 1.454302D+00 MO Center= 5.8D-01, -1.5D-01, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 14.483653 14 O s 316 13.169528 12 N py 281 12.744475 11 C s 343 -11.435108 13 O s 223 -8.320446 9 C s 430 7.571005 16 N s 194 7.420604 8 C s 488 -7.012904 18 O s 368 -6.509887 14 O s 14 6.190105 1 O s Vector 263 Occ=0.000000D+00 E= 1.463510D+00 MO Center= -3.8D-01, -7.0D-02, -7.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.156540 7 C s 97 15.671735 4 C s 126 -14.208089 5 C s 194 13.755789 8 C s 165 11.456906 7 C s 130 -10.506727 5 C s 133 10.535387 5 C pz 314 10.278470 12 N s 372 -7.204667 14 O s 257 -6.586702 10 C px Vector 264 Occ=0.000000D+00 E= 1.476581D+00 MO Center= 7.4D-01, 6.5D-02, 4.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 -12.318792 12 N py 194 12.175984 8 C s 343 11.870717 13 O s 430 -10.974004 16 N s 254 -8.952326 10 C py 223 8.351875 9 C s 372 -7.962006 14 O s 165 -7.435877 7 C s 72 -7.047699 3 O s 286 -6.900751 11 C px Vector 265 Occ=0.000000D+00 E= 1.486842D+00 MO Center= 1.6D-02, -4.7D-01, -3.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.902827 4 C s 281 -11.379526 11 C s 126 -10.310438 5 C s 194 9.714530 8 C s 169 -8.789079 7 C s 165 -7.086697 7 C s 223 -6.984408 9 C s 314 6.654858 12 N s 282 6.600903 11 C px 195 5.960946 8 C px Vector 266 Occ=0.000000D+00 E= 1.492914D+00 MO Center= 2.7D-01, 2.4D-01, 4.6D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.729551 9 C s 97 -7.073808 4 C s 194 -7.069015 8 C s 165 6.106346 7 C s 252 -5.316886 10 C s 372 -5.088589 14 O s 225 -5.014147 9 C py 397 4.569298 15 O s 368 4.355835 14 O s 430 4.183129 16 N s Vector 267 Occ=0.000000D+00 E= 1.496541D+00 MO Center= -3.2D-01, 1.2D-01, -7.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.263538 5 C s 223 6.666909 9 C s 254 -6.565567 10 C py 169 -6.105285 7 C s 281 -6.006083 11 C s 97 -5.721273 4 C s 224 4.569295 9 C px 196 4.427832 8 C py 426 -4.358977 16 N s 133 -4.135774 5 C pz Vector 268 Occ=0.000000D+00 E= 1.506783D+00 MO Center= -1.5D-01, -8.0D-01, -3.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 12.244697 11 C px 126 12.173659 5 C s 98 12.073787 4 C px 254 9.712548 10 C py 223 -9.201140 9 C s 281 -8.308298 11 C s 97 8.150046 4 C s 10 6.623266 1 O s 14 -6.646950 1 O s 100 6.282963 4 C pz Vector 269 Occ=0.000000D+00 E= 1.510592D+00 MO Center= -2.1D-01, 1.9D-01, -2.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 19.099889 10 C s 97 18.238386 4 C s 126 -17.940533 5 C s 281 -11.083418 11 C s 430 9.368009 16 N s 127 -7.933736 5 C px 459 -7.415181 17 O s 223 -6.939961 9 C s 225 6.435826 9 C py 253 -6.130058 10 C px Vector 270 Occ=0.000000D+00 E= 1.516780D+00 MO Center= 1.1D-01, -9.2D-01, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -11.219492 7 C s 72 10.915876 3 O s 44 9.505837 2 N px 43 -9.444887 2 N s 102 -8.604935 4 C px 126 8.267563 5 C s 165 -8.290101 7 C s 343 -7.943606 13 O s 316 7.520043 12 N py 254 7.176335 10 C py Vector 271 Occ=0.000000D+00 E= 1.526366D+00 MO Center= -1.6D-01, -4.9D-02, -8.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.053638 7 C s 430 8.641005 16 N s 459 -8.341807 17 O s 14 -5.945904 1 O s 43 5.459183 2 N s 432 5.283907 16 N py 194 -5.026143 8 C s 165 4.968624 7 C s 130 -4.629321 5 C s 200 -4.629537 8 C py Vector 272 Occ=0.000000D+00 E= 1.535040D+00 MO Center= -1.2D-01, 1.4D+00, 1.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 27.459554 9 C s 252 -19.597276 10 C s 281 11.159715 11 C s 194 -9.124754 8 C s 546 9.034630 23 H s 401 -7.908613 15 O s 488 -7.709630 18 O s 253 7.467796 10 C px 195 -7.212226 8 C px 455 -5.899202 17 O s Vector 273 Occ=0.000000D+00 E= 1.544021D+00 MO Center= -5.6D-01, 1.9D-01, -7.8D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 20.326488 5 C s 195 9.390416 8 C px 224 7.526536 9 C px 98 7.229887 4 C px 99 -6.637510 4 C py 281 -6.184291 11 C s 14 -6.113028 1 O s 223 -6.124182 9 C s 43 6.075032 2 N s 197 5.348424 8 C pz Vector 274 Occ=0.000000D+00 E= 1.548110D+00 MO Center= -1.2D-01, -2.3D-01, 3.7D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 22.594172 10 C s 281 -17.593044 11 C s 126 -17.317927 5 C s 97 16.388053 4 C s 283 -7.268115 11 C py 169 6.986413 7 C s 98 6.806435 4 C px 196 -6.516991 8 C py 195 -6.101565 8 C px 484 5.806209 18 O s Vector 275 Occ=0.000000D+00 E= 1.584869D+00 MO Center= -4.1D-01, 4.8D-01, -2.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -16.400354 9 C s 126 15.048121 5 C s 97 -12.933276 4 C s 194 11.346729 8 C s 281 9.935408 11 C s 99 -8.210285 4 C py 430 -7.237841 16 N s 195 5.929614 8 C px 283 5.411124 11 C py 129 4.852395 5 C pz Vector 276 Occ=0.000000D+00 E= 1.591017D+00 MO Center= -2.4D-01, -2.9D-01, -4.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -15.516072 11 C s 97 15.044568 4 C s 194 10.599080 8 C s 223 -10.611639 9 C s 252 7.792610 10 C s 98 6.430573 4 C px 282 6.064212 11 C px 195 4.840097 8 C px 224 4.516365 9 C px 169 -4.256614 7 C s Vector 277 Occ=0.000000D+00 E= 1.593318D+00 MO Center= 2.7D-01, -1.9D-01, 1.4D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 24.319079 11 C s 252 -17.459436 10 C s 165 -10.460583 7 C s 254 9.284130 10 C py 283 7.564994 11 C py 169 -7.197927 7 C s 430 -6.717542 16 N s 97 -6.019035 4 C s 194 5.694722 8 C s 129 -4.846277 5 C pz Vector 278 Occ=0.000000D+00 E= 1.602404D+00 MO Center= -4.7D-01, 1.7D-01, -3.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 25.274171 9 C s 126 23.911190 5 C s 194 -22.006938 8 C s 252 -20.243347 10 C s 169 -13.190184 7 C s 225 -10.911378 9 C py 43 -9.357617 2 N s 196 7.715129 8 C py 130 7.044809 5 C s 397 6.875283 15 O s Vector 279 Occ=0.000000D+00 E= 1.612027D+00 MO Center= 1.2D-01, 5.2D-01, 6.8D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 16.283374 8 C s 223 -16.241855 9 C s 126 -12.223237 5 C s 252 8.937133 10 C s 165 -7.847709 7 C s 169 -7.361116 7 C s 224 6.246241 9 C px 195 6.038235 8 C px 397 -5.788225 15 O s 225 5.615406 9 C py Vector 280 Occ=0.000000D+00 E= 1.620793D+00 MO Center= -6.3D-01, 5.5D-01, -6.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.227601 11 C s 169 -11.741419 7 C s 126 10.416847 5 C s 252 -9.014368 10 C s 97 -8.546875 4 C s 194 -8.567927 8 C s 130 7.568345 5 C s 133 -5.083094 5 C pz 99 -4.601571 4 C py 430 -4.374708 16 N s Vector 281 Occ=0.000000D+00 E= 1.625570D+00 MO Center= -7.2D-01, -6.2D-01, -5.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.621590 5 C s 223 -8.195440 9 C s 99 -7.583514 4 C py 283 6.170449 11 C py 254 6.044990 10 C py 252 -5.705073 10 C s 165 5.666326 7 C s 39 -5.270410 2 N s 129 4.882275 5 C pz 195 4.887696 8 C px Vector 282 Occ=0.000000D+00 E= 1.637180D+00 MO Center= -5.0D-01, -3.7D-01, -3.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.247536 5 C s 430 -6.278625 16 N s 196 5.923147 8 C py 426 -5.240515 16 N s 169 -5.130059 7 C s 225 -4.636292 9 C py 127 4.492956 5 C px 281 -4.396533 11 C s 130 4.344235 5 C s 165 -4.161304 7 C s Vector 283 Occ=0.000000D+00 E= 1.643763D+00 MO Center= -1.8D-01, -5.2D-01, -5.5D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.288477 5 C s 194 -13.234194 8 C s 223 10.736865 9 C s 252 -8.715476 10 C s 196 7.533502 8 C py 225 -5.862467 9 C py 426 -4.589335 16 N s 169 4.408489 7 C s 99 -4.372210 4 C py 397 4.340028 15 O s Vector 284 Occ=0.000000D+00 E= 1.659962D+00 MO Center= -7.6D-01, -1.3D-01, -5.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.912898 5 C s 281 10.775234 11 C s 252 -10.197193 10 C s 169 8.621462 7 C s 194 -6.365782 8 C s 196 5.850953 8 C py 165 5.312608 7 C s 130 -4.928072 5 C s 314 4.167471 12 N s 128 4.029168 5 C py Vector 285 Occ=0.000000D+00 E= 1.668268D+00 MO Center= 1.6D+00, 3.8D-02, 4.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.876729 5 C s 128 4.836806 5 C py 223 -4.037376 9 C s 97 3.829567 4 C s 484 -3.286064 18 O s 43 -3.246739 2 N s 196 3.259589 8 C py 195 3.127277 8 C px 455 2.888264 17 O s 98 -2.557599 4 C px Vector 286 Occ=0.000000D+00 E= 1.678242D+00 MO Center= 1.7D-01, 1.2D-01, -2.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.928020 4 C s 126 -7.116695 5 C s 43 -6.014655 2 N s 224 -5.774319 9 C px 195 -5.260313 8 C px 129 -5.098911 5 C pz 98 -4.897776 4 C px 430 -3.301610 16 N s 128 3.174107 5 C py 93 -3.048865 4 C s Vector 287 Occ=0.000000D+00 E= 1.684846D+00 MO Center= -3.1D-01, -1.0D-01, -3.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.917204 11 C s 223 -6.344085 9 C s 254 5.791636 10 C py 426 5.218456 16 N s 126 -5.036569 5 C s 39 -4.615252 2 N s 165 -4.623451 7 C s 430 4.574092 16 N s 252 4.478950 10 C s 196 -4.351106 8 C py Vector 288 Occ=0.000000D+00 E= 1.693804D+00 MO Center= -1.8D-01, 2.6D-01, -4.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.669228 5 C s 281 -7.931961 11 C s 165 -5.286807 7 C s 426 -4.941618 16 N s 122 -4.790796 5 C s 169 -4.760049 7 C s 310 4.298905 12 N s 196 4.081969 8 C py 145 -3.773533 5 C dzz 430 3.689205 16 N s Vector 289 Occ=0.000000D+00 E= 1.715528D+00 MO Center= -9.5D-01, -1.4D-01, -5.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.272670 8 C s 281 -8.706140 11 C s 97 7.455978 4 C s 126 6.725413 5 C s 426 -6.506132 16 N s 225 -4.542139 9 C py 98 4.493419 4 C px 252 4.327902 10 C s 196 3.648832 8 C py 43 -3.614829 2 N s Vector 290 Occ=0.000000D+00 E= 1.722698D+00 MO Center= -3.3D-01, -5.9D-01, -3.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.424365 9 C s 126 -8.861293 5 C s 281 8.734404 11 C s 252 -7.700253 10 C s 225 -7.576767 9 C py 426 -7.354814 16 N s 169 4.990031 7 C s 196 4.942891 8 C py 165 4.252457 7 C s 195 -4.223994 8 C px Vector 291 Occ=0.000000D+00 E= 1.727956D+00 MO Center= -1.8D-01, -1.0D+00, -1.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.997512 5 C s 194 -14.696051 8 C s 223 11.587017 9 C s 97 -9.480309 4 C s 281 8.415857 11 C s 39 8.158142 2 N s 252 -6.448840 10 C s 310 -5.601318 12 N s 253 5.036481 10 C px 224 -4.757876 9 C px Vector 292 Occ=0.000000D+00 E= 1.746701D+00 MO Center= 3.7D-01, -6.4D-01, -1.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.186709 9 C s 194 -9.387299 8 C s 310 -8.617853 12 N s 253 7.112933 10 C px 224 -6.594038 9 C px 126 -6.473039 5 C s 195 -5.673919 8 C px 225 -4.699840 9 C py 43 -4.555744 2 N s 397 4.223872 15 O s Vector 293 Occ=0.000000D+00 E= 1.762369D+00 MO Center= -9.8D-01, -5.8D-02, -6.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 13.730037 10 C s 223 -9.839942 9 C s 225 7.860093 9 C py 194 7.519532 8 C s 98 -7.176730 4 C px 283 -6.826423 11 C py 397 -6.156509 15 O s 253 -5.942332 10 C px 99 5.377902 4 C py 196 -5.111747 8 C py Vector 294 Occ=0.000000D+00 E= 1.776629D+00 MO Center= -7.7D-01, -6.2D-02, -7.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 -7.353457 10 C py 225 -7.255507 9 C py 196 6.850073 8 C py 126 5.770324 5 C s 224 5.367619 9 C px 282 -5.235496 11 C px 223 4.842545 9 C s 98 -4.365678 4 C px 194 -4.110200 8 C s 197 4.033820 8 C pz Vector 295 Occ=0.000000D+00 E= 1.792542D+00 MO Center= 1.3D-01, 9.6D-01, 1.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.175318 4 C s 196 8.022577 8 C py 169 -7.710447 7 C s 281 -7.706050 11 C s 427 -6.510836 16 N px 430 -5.325747 16 N s 484 -4.812652 18 O s 225 -4.373151 9 C py 165 -4.275724 7 C s 130 4.203919 5 C s Vector 296 Occ=0.000000D+00 E= 1.805215D+00 MO Center= -5.0D-01, 1.2D-01, -3.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 22.071784 5 C s 122 -7.131515 5 C s 140 -5.111970 5 C dxx 127 4.919398 5 C px 281 -4.596713 11 C s 224 4.422624 9 C px 39 -4.320636 2 N s 145 -3.991566 5 C dzz 196 3.876120 8 C py 165 -3.676157 7 C s Vector 297 Occ=0.000000D+00 E= 1.821205D+00 MO Center= 3.5D-01, -2.1D-01, -3.0D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.924917 11 C s 310 -7.216792 12 N s 224 -5.827979 9 C px 253 5.710197 10 C px 195 -5.583942 8 C px 126 4.765644 5 C s 196 -4.765324 8 C py 39 -4.557868 2 N s 223 4.541371 9 C s 99 -4.385533 4 C py Vector 298 Occ=0.000000D+00 E= 1.826381D+00 MO Center= 7.9D-01, -2.2D-01, 1.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.214322 10 C s 165 -3.464226 7 C s 131 -3.302312 5 C px 126 -3.036104 5 C s 97 2.957926 4 C s 98 -2.835021 4 C px 282 -2.313085 11 C px 254 -2.129809 10 C py 41 -2.032711 2 N py 546 2.023468 23 H s Vector 299 Occ=0.000000D+00 E= 1.846282D+00 MO Center= -3.4D-01, 3.0D-01, -1.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.371658 9 C s 426 -7.987027 16 N s 195 -6.045647 8 C px 97 -5.830848 4 C s 225 -4.799477 9 C py 196 4.378996 8 C py 310 -4.323439 12 N s 126 3.822394 5 C s 428 3.789394 16 N py 397 3.469890 15 O s Vector 300 Occ=0.000000D+00 E= 1.857498D+00 MO Center= -1.1D+00, -6.0D-02, -1.1D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 15.142663 7 C s 126 -12.755087 5 C s 161 -7.464538 7 C s 223 6.042506 9 C s 182 -5.487878 7 C dyy 179 -4.841546 7 C dxx 122 4.776276 5 C s 102 4.201391 4 C px 168 4.120512 7 C pz 143 3.949939 5 C dyy Vector 301 Occ=0.000000D+00 E= 1.868438D+00 MO Center= -6.6D-01, 1.1D-01, -2.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.413463 10 C s 126 5.823164 5 C s 223 -5.530889 9 C s 225 5.005752 9 C py 97 3.712185 4 C s 281 -3.355628 11 C s 122 -3.264714 5 C s 196 -3.064033 8 C py 397 -2.921038 15 O s 140 -2.757852 5 C dxx Vector 302 Occ=0.000000D+00 E= 1.894848D+00 MO Center= 3.7D-01, -3.5D-01, 2.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.695242 9 C s 126 6.479153 5 C s 281 5.501861 11 C s 253 5.209910 10 C px 426 -4.478912 16 N s 196 4.335450 8 C py 310 -4.318291 12 N s 195 -4.159432 8 C px 311 4.015301 12 N px 428 3.813392 16 N py Vector 303 Occ=0.000000D+00 E= 1.919577D+00 MO Center= -1.1D+00, -3.8D-01, -7.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.896965 5 C s 223 9.379367 9 C s 194 -8.552835 8 C s 281 7.912485 11 C s 252 -7.248817 10 C s 253 5.786193 10 C px 165 -5.700262 7 C s 97 -5.417359 4 C s 225 -4.324523 9 C py 161 3.905091 7 C s Vector 304 Occ=0.000000D+00 E= 1.951274D+00 MO Center= -1.5D-02, -1.3D+00, -1.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 12.236502 10 C px 310 -10.661910 12 N s 194 -10.564214 8 C s 223 10.287638 9 C s 126 8.846658 5 C s 39 7.868002 2 N s 97 -7.900324 4 C s 99 7.645578 4 C py 225 -7.211717 9 C py 252 -6.018147 10 C s Vector 305 Occ=0.000000D+00 E= 1.968105D+00 MO Center= 4.4D-01, -1.6D-01, 1.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.806565 5 C s 165 -4.592168 7 C s 310 -4.589018 12 N s 122 -4.197144 5 C s 43 4.087512 2 N s 97 -4.100786 4 C s 140 -3.996362 5 C dxx 430 3.816578 16 N s 39 -3.533316 2 N s 130 -3.357452 5 C s Vector 306 Occ=0.000000D+00 E= 1.981893D+00 MO Center= -2.0D-01, 5.5D-01, 3.9D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 10.968396 16 N s 196 -9.882945 8 C py 252 6.906910 10 C s 195 6.318561 8 C px 223 -6.281130 9 C s 428 -6.044060 16 N py 427 4.499228 16 N px 39 -4.278752 2 N s 225 4.215318 9 C py 281 -3.750943 11 C s Vector 307 Occ=0.000000D+00 E= 2.001696D+00 MO Center= 1.5D+00, -5.4D-01, 5.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.501779 9 C s 426 -6.024550 16 N s 254 -5.747573 10 C py 39 -5.555293 2 N s 312 5.352201 12 N py 310 -4.706077 12 N s 195 -4.596117 8 C px 368 3.879159 14 O s 41 -3.297149 2 N py 98 -3.120698 4 C px Vector 308 Occ=0.000000D+00 E= 2.023556D+00 MO Center= 1.6D-01, 2.4D-02, 6.8D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -11.064341 16 N s 281 10.190204 11 C s 310 -9.045886 12 N s 253 6.390911 10 C px 126 -5.469159 5 C s 196 4.315921 8 C py 98 -4.261080 4 C px 430 3.901825 16 N s 225 -3.835430 9 C py 128 3.771064 5 C py Vector 309 Occ=0.000000D+00 E= 2.031800D+00 MO Center= 5.3D-01, -9.3D-01, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.542199 2 N s 281 -9.102049 11 C s 223 8.400399 9 C s 426 -8.427514 16 N s 254 -7.410083 10 C py 310 5.889472 12 N s 126 5.802045 5 C s 43 -5.361193 2 N s 225 -5.297314 9 C py 196 4.984517 8 C py Vector 310 Occ=0.000000D+00 E= 2.048819D+00 MO Center= -9.5D-01, -7.8D-01, -2.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.336791 2 N s 426 -8.744967 16 N s 281 8.154515 11 C s 98 -6.105852 4 C px 196 5.282705 8 C py 99 5.161610 4 C py 97 -5.004869 4 C s 282 -4.853779 11 C px 43 -4.667455 2 N s 40 4.168747 2 N px Vector 311 Occ=0.000000D+00 E= 2.056964D+00 MO Center= 2.1D-01, -3.3D-01, 1.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 14.931958 12 N s 39 -12.164032 2 N s 426 -10.414546 16 N s 253 -5.904634 10 C px 97 5.844314 4 C s 195 -5.232255 8 C px 43 4.907225 2 N s 428 4.386737 16 N py 311 -3.980972 12 N px 98 -3.801786 4 C px Vector 312 Occ=0.000000D+00 E= 2.065060D+00 MO Center= -2.1D-01, -2.0D-02, 1.7D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.197396 9 C s 39 12.749140 2 N s 195 -10.153706 8 C px 43 -6.587396 2 N s 99 6.065512 4 C py 310 -5.941962 12 N s 254 -5.617160 10 C py 194 -4.776169 8 C s 224 -4.716384 9 C px 169 -4.092842 7 C s Vector 313 Occ=0.000000D+00 E= 2.083145D+00 MO Center= -1.3D+00, 7.6D-01, -3.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 13.924397 16 N s 194 -9.357645 8 C s 281 9.219060 11 C s 128 8.596319 5 C py 98 -8.492209 4 C px 430 -5.895501 16 N s 282 -5.235976 11 C px 310 -4.498555 12 N s 100 -4.163720 4 C pz 253 4.094519 10 C px Vector 314 Occ=0.000000D+00 E= 2.091553D+00 MO Center= 2.1D-01, 2.2D-01, 1.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.135637 11 C s 254 7.573300 10 C py 310 7.388099 12 N s 98 -6.735216 4 C px 39 -5.311732 2 N s 283 5.066493 11 C py 97 -4.777115 4 C s 196 -4.649712 8 C py 223 -4.290924 9 C s 99 -4.200362 4 C py Vector 315 Occ=0.000000D+00 E= 2.109705D+00 MO Center= 2.6D-02, 9.3D-01, 2.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.344801 11 C s 98 -5.804680 4 C px 169 -5.054412 7 C s 195 -4.943071 8 C px 254 4.716706 10 C py 224 -4.509534 9 C px 196 -3.907502 8 C py 126 -3.868257 5 C s 97 -3.598194 4 C s 253 3.485498 10 C px Vector 316 Occ=0.000000D+00 E= 2.118556D+00 MO Center= -4.3D-01, 1.1D+00, 5.5D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 7.518954 5 C py 401 5.488385 15 O s 546 -5.348199 23 H s 97 5.290893 4 C s 254 -4.965632 10 C py 225 -4.568712 9 C py 196 4.412232 8 C py 194 -4.196300 8 C s 99 3.400583 4 C py 281 -3.361051 11 C s Vector 317 Occ=0.000000D+00 E= 2.143815D+00 MO Center= 3.8D-01, 8.3D-01, 3.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.304926 12 N s 196 4.352311 8 C py 225 -3.920656 9 C py 252 -3.937584 10 C s 129 3.842019 5 C pz 314 -3.541938 12 N s 39 3.267279 2 N s 130 2.970269 5 C s 430 -2.853904 16 N s 97 -2.772376 4 C s Vector 318 Occ=0.000000D+00 E= 2.151792D+00 MO Center= -4.8D-01, 5.0D-01, -1.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.862552 5 C s 310 10.153368 12 N s 196 8.498772 8 C py 169 7.450661 7 C s 99 -6.539069 4 C py 281 -6.082674 11 C s 223 -5.321690 9 C s 127 5.180876 5 C px 253 -5.010357 10 C px 426 -4.930693 16 N s Vector 319 Occ=0.000000D+00 E= 2.180876D+00 MO Center= 9.8D-01, -1.2D+00, 3.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.363403 10 C s 169 -3.313728 7 C s 98 3.242156 4 C px 298 2.694629 11 C dyy 126 2.515844 5 C s 194 -2.337819 8 C s 112 2.241185 4 C dxy 295 -2.228044 11 C dxx 269 2.146891 10 C dyy 267 -2.104350 10 C dxy Vector 320 Occ=0.000000D+00 E= 2.215740D+00 MO Center= 7.3D-01, 1.0D+00, 4.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.202695 11 C s 98 -3.632420 4 C px 282 -3.135561 11 C px 97 -2.969174 4 C s 310 -2.965357 12 N s 253 2.585967 10 C px 223 2.507468 9 C s 39 -2.371572 2 N s 254 -2.146839 10 C py 252 -1.762445 10 C s Vector 321 Occ=0.000000D+00 E= 2.221054D+00 MO Center= -6.7D-01, -2.1D+00, -2.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.035425 9 C s 195 -4.156170 8 C px 281 -4.072430 11 C s 426 -3.637890 16 N s 194 -3.534530 8 C s 254 -3.036570 10 C py 196 2.841017 8 C py 112 -2.534270 4 C dxy 225 -2.338171 9 C py 39 2.281198 2 N s Vector 322 Occ=0.000000D+00 E= 2.272670D+00 MO Center= 3.2D-01, -5.0D-01, 1.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.021031 11 C s 97 -5.301731 4 C s 535 5.070426 22 H s 296 4.994557 11 C dxy 39 -4.286000 2 N s 283 3.447576 11 C py 252 -3.414624 10 C s 298 -3.338026 11 C dyy 254 3.171447 10 C py 112 3.029771 4 C dxy Vector 323 Occ=0.000000D+00 E= 2.316465D+00 MO Center= -5.0D-01, 1.2D+00, 1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 16.088976 16 N s 126 -7.295417 5 C s 196 -6.749045 8 C py 401 -5.270427 15 O s 225 4.795953 9 C py 535 4.216885 22 H s 422 -3.902389 16 N s 546 3.726908 23 H s 266 3.517096 10 C dxx 296 3.489266 11 C dxy Vector 324 Occ=0.000000D+00 E= 2.331501D+00 MO Center= 7.6D-02, 2.0D-01, 2.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.196308 2 N s 310 3.206233 12 N s 238 -3.159922 9 C dxy 43 -2.634653 2 N s 169 -2.239464 7 C s 266 2.232438 10 C dxx 225 2.049907 9 C py 209 -1.989545 8 C dxy 240 -1.885755 9 C dyy 130 1.859923 5 C s Vector 325 Occ=0.000000D+00 E= 2.349441D+00 MO Center= 2.3D-01, 1.8D-01, 2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 5.644883 16 N s 39 -4.331477 2 N s 535 -4.314415 22 H s 225 3.816828 9 C py 196 -3.662864 8 C py 298 3.193385 11 C dyy 401 -3.052134 15 O s 43 -3.009891 2 N s 296 -2.986281 11 C dxy 252 2.844597 10 C s Vector 326 Occ=0.000000D+00 E= 2.362460D+00 MO Center= 3.7D-01, 1.2D+00, 4.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.772684 2 N s 310 -2.031216 12 N s 169 1.840544 7 C s 238 -1.725996 9 C dxy 209 -1.482719 8 C dxy 328 -1.453701 12 N dyz 97 1.399914 4 C s 430 1.299865 16 N s 130 -1.182430 5 C s 194 1.061189 8 C s Vector 327 Occ=0.000000D+00 E= 2.378586D+00 MO Center= -5.2D-01, -1.6D+00, -1.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.101023 7 C s 535 3.115865 22 H s 426 2.737263 16 N s 133 2.657632 5 C pz 43 2.614875 2 N s 130 -2.535790 5 C s 296 2.505658 11 C dxy 298 -2.335738 11 C dyy 266 2.019640 10 C dxx 112 1.941219 4 C dxy Vector 328 Occ=0.000000D+00 E= 2.422667D+00 MO Center= 1.1D+00, -8.3D-02, 4.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.721783 12 N s 281 -3.714620 11 C s 327 -3.261089 12 N dyy 324 -3.200133 12 N dxx 306 -2.825959 12 N s 314 2.689336 12 N s 253 -2.658547 10 C px 426 -2.476465 16 N s 43 -2.364575 2 N s 266 2.200658 10 C dxx Vector 329 Occ=0.000000D+00 E= 2.438448D+00 MO Center= 5.0D-01, -3.3D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.824251 2 N s 223 4.070951 9 C s 126 -2.667127 5 C s 310 -2.642452 12 N s 194 -2.613546 8 C s 99 2.362981 4 C py 53 -2.134478 2 N dxx 195 -1.883664 8 C px 430 1.780674 16 N s 254 -1.764351 10 C py Vector 330 Occ=0.000000D+00 E= 2.477207D+00 MO Center= -3.9D-01, 1.4D+00, 2.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 4.062570 17 O s 126 3.508762 5 C s 209 -3.112277 8 C dxy 223 3.062416 9 C s 238 -2.923231 9 C dxy 440 -2.543566 16 N dxx 211 2.522215 8 C dyy 43 -2.509520 2 N s 310 -2.488131 12 N s 399 -2.432282 15 O py Vector 331 Occ=0.000000D+00 E= 2.512539D+00 MO Center= 7.8D-01, 1.3D+00, 6.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 14.136337 15 O s 426 -7.325504 16 N s 225 -7.192245 9 C py 310 -5.337230 12 N s 196 5.253475 8 C py 398 -4.940562 15 O px 252 -4.884705 10 C s 240 -4.070330 9 C dyy 545 -3.812217 23 H s 430 3.460900 16 N s Vector 332 Occ=0.000000D+00 E= 2.561819D+00 MO Center= -6.4D-01, 1.2D+00, 5.0D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.180941 5 C s 455 -4.919450 17 O s 296 4.130251 11 C dxy 99 -3.885069 4 C py 194 -3.850460 8 C s 283 3.200593 11 C py 112 3.181871 4 C dxy 39 -3.151682 2 N s 238 -3.129925 9 C dxy 484 -3.109389 18 O s Vector 333 Occ=0.000000D+00 E= 2.598490D+00 MO Center= 5.3D-01, 1.7D-01, 3.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.795409 15 O s 225 -3.647821 9 C py 219 -2.908825 9 C s 310 -2.911738 12 N s 252 -2.889484 10 C s 368 2.898810 14 O s 545 -2.790955 23 H s 267 -2.538579 10 C dxy 430 2.503727 16 N s 398 -2.461135 15 O px Vector 334 Occ=0.000000D+00 E= 2.617239D+00 MO Center= 4.2D-01, 1.3D+00, 4.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 6.555080 9 C py 194 5.272273 8 C s 397 -5.192114 15 O s 223 -4.981417 9 C s 401 -4.644450 15 O s 195 4.153940 8 C px 455 4.126640 17 O s 430 4.079490 16 N s 399 3.902796 15 O py 252 3.719848 10 C s Vector 335 Occ=0.000000D+00 E= 2.634691D+00 MO Center= 6.2D-01, 4.8D-01, 4.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.692616 16 N s 455 6.390933 17 O s 339 -4.935503 13 O s 310 4.693805 12 N s 426 -3.804303 16 N s 428 -3.598348 16 N py 10 -3.479494 1 O s 39 3.261548 2 N s 43 -3.213326 2 N s 195 3.202779 8 C px Vector 336 Occ=0.000000D+00 E= 2.643486D+00 MO Center= -9.0D-01, -9.6D-01, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.389405 2 N s 43 -5.945504 2 N s 68 -5.969966 3 O s 169 -5.413792 7 C s 10 -4.875651 1 O s 97 -3.629167 4 C s 69 -2.919255 3 O px 130 2.787805 5 C s 282 -2.467103 11 C px 126 2.365621 5 C s Vector 337 Occ=0.000000D+00 E= 2.657409D+00 MO Center= 7.4D-01, 5.1D-01, 5.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 5.553015 14 O s 455 3.987777 17 O s 310 -3.933903 12 N s 484 -3.875403 18 O s 314 3.531930 12 N s 428 -3.506556 16 N py 195 3.195792 8 C px 427 -3.136418 16 N px 10 -3.029156 1 O s 370 2.865181 14 O py Vector 338 Occ=0.000000D+00 E= 2.664993D+00 MO Center= 6.8D-01, 1.7D-01, 2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.560985 13 O s 312 -5.460851 12 N py 68 -4.908717 3 O s 484 4.019783 18 O s 368 -3.874169 14 O s 128 -3.655856 5 C py 426 -3.248728 16 N s 40 -3.114586 2 N px 39 3.041144 2 N s 132 -2.862614 5 C py Vector 339 Occ=0.000000D+00 E= 2.692144D+00 MO Center= -4.4D-01, 7.2D-01, 9.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.585716 9 C s 484 7.516467 18 O s 195 -7.011575 8 C px 426 -5.648493 16 N s 427 5.325704 16 N px 368 5.270104 14 O s 169 5.194718 7 C s 254 -5.016737 10 C py 312 4.898124 12 N py 455 -4.470012 17 O s Vector 340 Occ=0.000000D+00 E= 2.698005D+00 MO Center= -2.7D-02, -2.1D+00, -5.1D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -8.065824 11 C s 10 7.881729 1 O s 68 -7.105488 3 O s 40 -6.877350 2 N px 98 6.364590 4 C px 312 5.183572 12 N py 339 -4.513936 13 O s 41 4.348857 2 N py 368 4.342057 14 O s 223 4.224208 9 C s Vector 341 Occ=0.000000D+00 E= 2.720757D+00 MO Center= -6.4D-01, 5.9D-01, -1.8D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.814381 8 C s 430 -7.270333 16 N s 126 -5.020171 5 C s 484 -4.535598 18 O s 97 4.187466 4 C s 296 3.968706 11 C dxy 459 3.875090 17 O s 546 -3.534322 23 H s 281 -3.481515 11 C s 314 3.368401 12 N s Vector 342 Occ=0.000000D+00 E= 2.790212D+00 MO Center= -8.6D-02, 1.1D+00, 6.7D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 -5.134884 9 C dxy 223 -5.097944 9 C s 281 -4.995275 11 C s 97 4.810933 4 C s 314 4.205925 12 N s 209 -4.055923 8 C dxy 257 -3.806807 10 C px 195 3.118834 8 C px 252 3.113845 10 C s 372 -3.028304 14 O s Vector 343 Occ=0.000000D+00 E= 2.806880D+00 MO Center= -5.7D-01, -2.0D+00, -1.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.919756 2 N s 281 -5.328540 11 C s 39 4.229315 2 N s 430 -3.792225 16 N s 72 -3.513137 3 O s 14 -3.053738 1 O s 98 2.871990 4 C px 128 -2.741291 5 C py 283 -2.675519 11 C py 112 2.453139 4 C dxy Vector 344 Occ=0.000000D+00 E= 2.838298D+00 MO Center= 1.8D+00, 1.3D-01, 6.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.021684 12 N s 310 5.528250 12 N s 430 -4.197498 16 N s 223 -3.984845 9 C s 97 3.906179 4 C s 426 -3.887137 16 N s 253 -3.549265 10 C px 282 3.440616 11 C px 372 -3.391109 14 O s 43 -3.104672 2 N s Vector 345 Occ=0.000000D+00 E= 2.859256D+00 MO Center= 6.9D-01, 6.7D-02, 2.8D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.880583 9 C s 97 -4.846784 4 C s 267 -4.229843 10 C dxy 169 -4.087180 7 C s 310 -3.550766 12 N s 314 -3.557548 12 N s 194 -3.400180 8 C s 219 -3.345383 9 C s 39 3.186679 2 N s 430 -3.161845 16 N s Vector 346 Occ=0.000000D+00 E= 2.903150D+00 MO Center= -3.4D-01, -1.2D-01, -2.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.113095 7 C s 43 5.729261 2 N s 130 -4.948265 5 C s 397 4.956591 15 O s 102 4.125793 4 C px 133 4.114892 5 C pz 39 4.035491 2 N s 281 -3.949012 11 C s 72 -3.811223 3 O s 225 -3.766101 9 C py Vector 347 Occ=0.000000D+00 E= 2.933021D+00 MO Center= -7.5D-01, 8.8D-01, -4.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.249874 5 C s 169 5.394450 7 C s 426 5.019504 16 N s 397 -4.438227 15 O s 430 3.751360 16 N s 133 3.374543 5 C pz 130 -3.097211 5 C s 223 -2.595825 9 C s 488 -2.607455 18 O s 545 2.585295 23 H s Vector 348 Occ=0.000000D+00 E= 2.951629D+00 MO Center= 1.3D-02, 1.8D-02, -2.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.332435 5 C s 224 4.453427 9 C px 169 -4.327153 7 C s 430 -4.019716 16 N s 281 -3.648845 11 C s 397 3.542455 15 O s 195 3.508889 8 C px 199 -3.205305 8 C px 97 -2.839800 4 C s 196 2.813733 8 C py Vector 349 Occ=0.000000D+00 E= 2.980031D+00 MO Center= -3.0D-01, -2.2D-01, -7.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.891407 5 C s 281 -6.916102 11 C s 194 -5.775996 8 C s 98 5.564068 4 C px 196 4.944444 8 C py 169 -3.762979 7 C s 282 3.609509 11 C px 430 -3.363946 16 N s 130 2.981485 5 C s 197 2.883655 8 C pz Vector 350 Occ=0.000000D+00 E= 3.016228D+00 MO Center= 1.7D-01, 1.6D-01, -2.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.874689 5 C s 223 -4.222463 9 C s 98 3.745953 4 C px 43 -3.212129 2 N s 195 3.118053 8 C px 397 3.026196 15 O s 281 -2.530860 11 C s 282 2.466084 11 C px 130 2.353188 5 C s 97 -2.294197 4 C s Vector 351 Occ=0.000000D+00 E= 3.027709D+00 MO Center= 2.5D-02, -2.4D-01, -4.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.307556 4 C s 281 -6.282393 11 C s 126 -5.657973 5 C s 252 4.488124 10 C s 253 -3.279138 10 C px 430 3.267188 16 N s 132 -3.115793 5 C py 310 2.894194 12 N s 223 -2.565235 9 C s 283 -2.517376 11 C py Vector 352 Occ=0.000000D+00 E= 3.041744D+00 MO Center= -2.8D-01, 1.1D+00, -6.8D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.809709 9 C s 546 -4.424430 23 H s 430 3.854268 16 N s 545 2.532744 23 H s 128 2.223385 5 C py 254 -2.171708 10 C py 99 2.136268 4 C py 310 -1.934712 12 N s 455 -1.862008 17 O s 488 -1.838368 18 O s Vector 353 Occ=0.000000D+00 E= 3.050701D+00 MO Center= 4.8D-02, 6.8D-01, 8.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.917499 11 C s 546 3.953536 23 H s 132 -3.262141 5 C py 283 3.185021 11 C py 254 3.080309 10 C py 39 -2.647873 2 N s 223 -2.446962 9 C s 432 -2.335175 16 N py 224 -2.319068 9 C px 545 -2.311860 23 H s Vector 354 Occ=0.000000D+00 E= 3.073806D+00 MO Center= -4.4D-01, 9.3D-03, -1.2D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.901485 7 C s 126 -7.137761 5 C s 194 5.336893 8 C s 281 5.116080 11 C s 130 -4.326229 5 C s 98 -3.758834 4 C px 43 3.476612 2 N s 515 3.404158 20 H s 430 3.178648 16 N s 122 3.105862 5 C s Vector 355 Occ=0.000000D+00 E= 3.141649D+00 MO Center= -1.3D-01, 1.9D-01, -1.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.031179 9 C s 281 4.277953 11 C s 252 -3.437961 10 C s 14 -3.246951 1 O s 97 -2.872327 4 C s 147 2.820154 6 H s 253 2.672247 10 C px 286 2.522803 11 C px 44 2.337675 2 N px 126 -2.213785 5 C s Vector 356 Occ=0.000000D+00 E= 3.161935D+00 MO Center= -2.3D-01, -3.0D-01, -3.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.018380 4 C s 281 -3.677079 11 C s 194 3.197596 8 C s 372 3.060539 14 O s 316 2.711564 12 N py 535 -2.482082 22 H s 147 -2.340054 6 H s 310 2.290289 12 N s 277 2.061950 11 C s 253 -2.045991 10 C px Vector 357 Occ=0.000000D+00 E= 3.185704D+00 MO Center= 6.6D-02, -1.1D-01, -1.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.046499 11 C s 316 -2.161799 12 N py 254 2.086999 10 C py 126 -1.923998 5 C s 252 -1.765695 10 C s 343 1.760003 13 O s 283 1.733285 11 C py 372 -1.624685 14 O s 515 -1.564993 20 H s 224 -1.551870 9 C px Vector 358 Occ=0.000000D+00 E= 3.209962D+00 MO Center= -4.5D-01, -1.3D-01, -4.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.061165 5 C s 97 -8.431680 4 C s 194 -7.357736 8 C s 252 -6.779749 10 C s 281 6.472969 11 C s 223 4.082794 9 C s 283 4.023114 11 C py 165 3.588899 7 C s 99 -3.514330 4 C py 14 -3.494892 1 O s Vector 359 Occ=0.000000D+00 E= 3.293430D+00 MO Center= -9.4D-01, -5.6D-03, -1.0D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.448451 11 C s 430 -4.212572 16 N s 147 -3.164108 6 H s 252 -3.143602 10 C s 455 -2.887823 17 O s 223 2.734916 9 C s 165 -2.612579 7 C s 169 -2.537285 7 C s 127 -2.517719 5 C px 199 -2.473654 8 C px Vector 360 Occ=0.000000D+00 E= 3.304757D+00 MO Center= -7.0D-01, 3.8D-01, -9.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.141541 16 N s 126 6.097988 5 C s 455 3.666120 17 O s 459 -3.532540 17 O s 488 -3.185936 18 O s 200 -3.109638 8 C py 165 -2.627662 7 C s 426 -2.392366 16 N s 196 2.360570 8 C py 223 2.279415 9 C s Vector 361 Occ=0.000000D+00 E= 3.306615D+00 MO Center= -3.0D-01, -6.3D-01, -5.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.197767 2 N s 126 5.768543 5 C s 72 -4.065646 3 O s 165 -4.084112 7 C s 10 3.111628 1 O s 397 2.699325 15 O s 14 -2.440900 1 O s 314 2.441471 12 N s 287 -2.328199 11 C py 515 2.312160 20 H s Vector 362 Occ=0.000000D+00 E= 3.339917D+00 MO Center= -4.9D-01, 7.6D-01, -5.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.093845 16 N s 343 6.050174 13 O s 455 6.064724 17 O s 459 -5.978489 17 O s 126 4.967141 5 C s 314 -3.925684 12 N s 339 -3.487460 13 O s 316 -3.452679 12 N py 14 -2.911196 1 O s 43 2.387577 2 N s Vector 363 Occ=0.000000D+00 E= 3.343059D+00 MO Center= 4.2D-01, -8.4D-01, -1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.956242 2 N s 314 -8.503692 12 N s 14 -6.596325 1 O s 10 6.075545 1 O s 343 5.372518 13 O s 339 -4.475742 13 O s 368 -3.760885 14 O s 372 3.616532 14 O s 72 -3.016471 3 O s 257 2.879554 10 C px Vector 364 Occ=0.000000D+00 E= 3.373328D+00 MO Center= -2.8D-01, 1.8D-01, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.628192 3 O s 459 7.206311 17 O s 455 -6.527245 17 O s 68 -6.161765 3 O s 343 6.163839 13 O s 314 -5.723553 12 N s 430 -5.515858 16 N s 339 -4.872380 13 O s 43 -4.046309 2 N s 44 3.505376 2 N px Vector 365 Occ=0.000000D+00 E= 3.389878D+00 MO Center= -2.5D-01, -9.8D-01, -1.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.938387 1 O s 72 -8.628712 3 O s 488 -6.210117 18 O s 44 -6.177986 2 N px 10 -5.930212 1 O s 459 5.920124 17 O s 68 5.539310 3 O s 126 4.958724 5 C s 169 -4.852744 7 C s 45 4.041910 2 N py Vector 366 Occ=0.000000D+00 E= 3.394711D+00 MO Center= -1.1D+00, 2.8D-01, -3.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.168789 18 O s 72 -8.986491 3 O s 484 -8.266292 18 O s 68 6.988674 3 O s 430 -6.472881 16 N s 43 5.218618 2 N s 44 -5.243126 2 N px 431 4.941287 16 N px 397 -4.884825 15 O s 14 4.677600 1 O s Vector 367 Occ=0.000000D+00 E= 3.401072D+00 MO Center= 1.3D+00, 3.0D-01, 5.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 12.168044 13 O s 372 -9.710527 14 O s 316 -9.278093 12 N py 339 -8.954105 13 O s 488 8.335906 18 O s 368 6.398898 14 O s 14 6.295759 1 O s 484 -6.016985 18 O s 459 -5.965755 17 O s 10 -4.960567 1 O s Vector 368 Occ=0.000000D+00 E= 3.410254D+00 MO Center= 6.9D-01, -4.7D-01, 2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.329233 5 C s 372 9.158844 14 O s 368 -8.008701 14 O s 314 -7.251689 12 N s 484 -6.231973 18 O s 72 5.696336 3 O s 488 5.721448 18 O s 281 5.224479 11 C s 316 4.457155 12 N py 196 4.258812 8 C py Vector 369 Occ=0.000000D+00 E= 3.418109D+00 MO Center= -1.8D-01, -3.3D-01, -1.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.820637 17 O s 455 -5.804707 17 O s 430 -5.716876 16 N s 343 5.226904 13 O s 316 -4.931972 12 N py 372 -4.941513 14 O s 72 -4.904499 3 O s 68 4.111195 3 O s 488 -4.105084 18 O s 169 -4.047741 7 C s Vector 370 Occ=0.000000D+00 E= 3.440824D+00 MO Center= 2.7D-01, 4.8D-01, 5.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.408479 9 C s 343 4.010030 13 O s 314 -3.849182 12 N s 397 3.631792 15 O s 459 3.520862 17 O s 225 -3.318968 9 C py 339 -3.232998 13 O s 196 2.880924 8 C py 426 -2.794632 16 N s 126 -2.723557 5 C s Vector 371 Occ=0.000000D+00 E= 3.444978D+00 MO Center= 2.3D-01, -8.4D-01, 7.7D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.368635 1 O s 281 6.079079 11 C s 43 -5.903427 2 N s 10 -5.789595 1 O s 372 5.785578 14 O s 314 -4.864179 12 N s 103 -3.946108 4 C py 97 -3.601105 4 C s 368 -3.596566 14 O s 316 3.380596 12 N py Vector 372 Occ=0.000000D+00 E= 3.470689D+00 MO Center= 2.7D-01, 3.0D-01, 9.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 10.040916 15 O s 194 -8.077403 8 C s 281 5.527346 11 C s 225 -5.389544 9 C py 252 -5.394042 10 C s 430 4.768780 16 N s 223 4.700320 9 C s 43 -4.162312 2 N s 196 4.006506 8 C py 459 -3.971214 17 O s Vector 373 Occ=0.000000D+00 E= 3.483134D+00 MO Center= 6.6D-01, -5.8D-02, 1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.782876 5 C s 314 5.424871 12 N s 252 -5.053134 10 C s 459 -4.590899 17 O s 343 -4.458808 13 O s 196 4.374406 8 C py 194 -3.903382 8 C s 397 3.786870 15 O s 455 3.647771 17 O s 484 -3.451399 18 O s Vector 374 Occ=0.000000D+00 E= 3.504561D+00 MO Center= -2.9D-01, -4.3D-01, -4.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.973335 4 C s 281 -6.506036 11 C s 252 5.809274 10 C s 283 -4.744775 11 C py 430 -4.723711 16 N s 99 4.473410 4 C py 254 -3.469897 10 C py 43 -3.402734 2 N s 397 -2.986048 15 O s 253 -2.888823 10 C px Vector 375 Occ=0.000000D+00 E= 3.510372D+00 MO Center= -1.4D-01, 7.1D-02, -1.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.451709 16 N s 372 3.931737 14 O s 43 -3.879657 2 N s 488 -3.559533 18 O s 397 -3.515730 15 O s 14 3.376645 1 O s 223 -3.312782 9 C s 195 3.231535 8 C px 200 -3.139650 8 C py 224 2.966186 9 C px Vector 376 Occ=0.000000D+00 E= 3.539087D+00 MO Center= -1.7D-01, -9.5D-03, -3.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.285692 5 C s 165 -8.247933 7 C s 169 -7.977953 7 C s 281 -6.421297 11 C s 223 -4.170720 9 C s 130 3.960596 5 C s 133 -2.952720 5 C pz 168 -2.750973 7 C pz 430 -2.483735 16 N s 194 2.443448 8 C s Vector 377 Occ=0.000000D+00 E= 3.563519D+00 MO Center= -4.2D-01, 1.9D-02, -3.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.298795 2 N s 169 5.798991 7 C s 281 -5.607972 11 C s 126 -5.514572 5 C s 165 4.799689 7 C s 223 3.788634 9 C s 130 -3.027259 5 C s 283 -2.883457 11 C py 314 2.749159 12 N s 102 2.652358 4 C px Vector 378 Occ=0.000000D+00 E= 3.584917D+00 MO Center= -1.6D-01, 8.7D-02, -4.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -6.437166 7 C s 126 6.102711 5 C s 165 -5.531932 7 C s 194 -4.949865 8 C s 223 4.656878 9 C s 397 3.779393 15 O s 97 -3.249228 4 C s 225 -3.224762 9 C py 253 2.843779 10 C px 314 -2.768778 12 N s Vector 379 Occ=0.000000D+00 E= 3.607204D+00 MO Center= -3.2D-02, -3.2D-01, -1.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.051592 5 C s 252 -11.176905 10 C s 97 -7.897173 4 C s 169 -6.731191 7 C s 281 5.536251 11 C s 253 4.907708 10 C px 225 -4.853609 9 C py 283 4.743546 11 C py 430 -4.349100 16 N s 165 -3.969411 7 C s Vector 380 Occ=0.000000D+00 E= 3.630091D+00 MO Center= 1.1D-01, -2.0D-01, -2.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.912146 5 C s 252 -5.746807 10 C s 169 -4.931579 7 C s 430 -3.894507 16 N s 196 3.602085 8 C py 43 -3.408310 2 N s 314 3.162487 12 N s 127 2.736190 5 C px 130 2.570783 5 C s 99 -2.451628 4 C py Vector 381 Occ=0.000000D+00 E= 3.642437D+00 MO Center= 2.0D-01, -4.1D-02, -1.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -3.539526 8 C s 128 3.314854 5 C py 430 2.535143 16 N s 97 2.503233 4 C s 126 -2.402816 5 C s 99 2.080541 4 C py 98 -1.944918 4 C px 252 1.765521 10 C s 459 -1.480044 17 O s 127 -1.428139 5 C px Vector 382 Occ=0.000000D+00 E= 3.663214D+00 MO Center= 4.1D-02, 3.1D-01, -1.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.713527 9 C s 97 -4.266339 4 C s 314 -4.165658 12 N s 127 3.862365 5 C px 195 -3.139296 8 C px 257 2.571598 10 C px 147 2.494552 6 H s 169 2.506936 7 C s 39 -2.458009 2 N s 430 -2.470021 16 N s Vector 383 Occ=0.000000D+00 E= 3.670951D+00 MO Center= -1.4D-01, 3.3D-01, -1.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.213790 12 N s 281 2.992642 11 C s 426 -2.735348 16 N s 97 -2.656095 4 C s 430 2.641458 16 N s 98 -2.493034 4 C px 397 -2.395160 15 O s 194 -2.327549 8 C s 126 2.151717 5 C s 127 2.044781 5 C px Vector 384 Occ=0.000000D+00 E= 3.677834D+00 MO Center= 1.4D-01, 1.5D-02, -1.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.294304 7 C s 97 -4.511473 4 C s 169 3.961516 7 C s 129 2.769624 5 C pz 43 2.729326 2 N s 195 2.274888 8 C px 14 -2.204701 1 O s 168 2.141598 7 C pz 99 -2.015976 4 C py 10 1.981004 1 O s Vector 385 Occ=0.000000D+00 E= 3.697916D+00 MO Center= -3.8D-02, -3.0D-01, -2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -6.263201 10 C s 126 5.733001 5 C s 165 5.076625 7 C s 281 4.480874 11 C s 169 3.509608 7 C s 129 3.457559 5 C pz 194 -3.266122 8 C s 14 3.010745 1 O s 253 2.629704 10 C px 127 2.432593 5 C px Vector 386 Occ=0.000000D+00 E= 3.700793D+00 MO Center= -5.4D-01, -1.8D-01, -9.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 4.227133 7 C s 169 4.058758 7 C s 252 3.878425 10 C s 314 -3.826827 12 N s 39 3.178720 2 N s 126 -2.984928 5 C s 99 2.883519 4 C py 283 -2.667872 11 C py 43 2.603890 2 N s 254 -2.488050 10 C py Vector 387 Occ=0.000000D+00 E= 3.716057D+00 MO Center= 1.8D-01, 1.4D-01, -2.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.717511 10 C s 126 3.677244 5 C s 194 -3.009394 8 C s 225 -2.250988 9 C py 253 2.209480 10 C px 515 1.939554 20 H s 397 1.890067 15 O s 98 1.745096 4 C px 162 -1.670130 7 C px 147 -1.583258 6 H s Vector 388 Occ=0.000000D+00 E= 3.724202D+00 MO Center= -4.8D-01, -1.6D-01, -8.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.380713 4 C s 165 -3.631660 7 C s 426 -2.851989 16 N s 194 2.656836 8 C s 223 -2.615812 9 C s 430 -2.580174 16 N s 282 2.385509 11 C px 169 -2.350020 7 C s 129 -2.157734 5 C pz 254 2.155851 10 C py Vector 389 Occ=0.000000D+00 E= 3.734514D+00 MO Center= 3.5D-03, -1.8D-01, -2.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -3.153548 9 C s 194 -2.993015 8 C s 127 2.935051 5 C px 430 2.849459 16 N s 169 2.518973 7 C s 254 2.465181 10 C py 147 2.329840 6 H s 282 2.114092 11 C px 126 2.038446 5 C s 252 2.024931 10 C s Vector 390 Occ=0.000000D+00 E= 3.778864D+00 MO Center= -4.2D-01, -1.0D-02, -5.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.345076 10 C s 254 -3.159472 10 C py 283 -2.948996 11 C py 314 -2.236384 12 N s 281 -2.182356 11 C s 282 -2.157846 11 C px 99 2.029641 4 C py 257 1.908868 10 C px 196 1.892845 8 C py 39 1.783281 2 N s Vector 391 Occ=0.000000D+00 E= 3.784899D+00 MO Center= -9.2D-01, -1.5D-02, -1.4D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 3.628154 5 C px 430 2.822586 16 N s 166 -2.716937 7 C px 43 2.560829 2 N s 488 -2.408119 18 O s 515 1.839578 20 H s 484 1.804498 18 O s 147 1.748739 6 H s 72 -1.695013 3 O s 148 1.671524 6 H s Vector 392 Occ=0.000000D+00 E= 3.795922D+00 MO Center= -6.4D-01, -3.0D-01, -1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 4.143740 5 C py 126 2.759828 5 C s 195 2.018534 8 C px 167 -2.004534 7 C py 180 1.945935 7 C dxy 196 1.841907 8 C py 223 -1.664027 9 C s 484 -1.662096 18 O s 43 -1.482261 2 N s 281 1.414198 11 C s Vector 393 Occ=0.000000D+00 E= 3.816462D+00 MO Center= -3.5D-01, 2.4D-01, -3.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 5.355768 8 C px 98 -4.179547 4 C px 281 3.822357 11 C s 224 3.417080 9 C px 194 3.323295 8 C s 223 -3.233416 9 C s 282 -3.122198 11 C px 97 -2.909107 4 C s 430 -2.902233 16 N s 197 2.733414 8 C pz Vector 394 Occ=0.000000D+00 E= 3.826943D+00 MO Center= -2.0D-01, -4.7D-01, -2.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.103190 9 C s 252 -5.934086 10 C s 194 -4.861849 8 C s 97 3.578301 4 C s 225 -3.435170 9 C py 196 3.199113 8 C py 397 3.084190 15 O s 253 2.878548 10 C px 128 2.717204 5 C py 195 -2.400263 8 C px Vector 395 Occ=0.000000D+00 E= 3.830873D+00 MO Center= -5.2D-01, 2.9D-02, -6.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 6.165403 5 C py 97 4.261872 4 C s 126 -3.814538 5 C s 98 -3.778819 4 C px 223 -3.567510 9 C s 99 3.256585 4 C py 252 3.043110 10 C s 430 3.016781 16 N s 283 -2.969625 11 C py 196 2.859619 8 C py Vector 396 Occ=0.000000D+00 E= 3.861206D+00 MO Center= -3.7D-01, -3.6D-01, -3.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.564542 4 C s 126 -5.254813 5 C s 99 3.007876 4 C py 535 -2.915400 22 H s 129 -2.335577 5 C pz 128 2.232541 5 C py 525 2.146626 21 H s 147 2.001135 6 H s 225 1.915339 9 C py 277 1.907812 11 C s Vector 397 Occ=0.000000D+00 E= 3.883337D+00 MO Center= -3.3D-01, 1.1D-02, -6.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.738619 9 C s 194 -6.252902 8 C s 126 4.939935 5 C s 252 -4.465288 10 C s 281 -3.719875 11 C s 254 -3.104476 10 C py 225 -3.033363 9 C py 253 2.332161 10 C px 296 -2.313229 11 C dxy 505 -2.309345 19 H s Vector 398 Occ=0.000000D+00 E= 3.897026D+00 MO Center= -4.5D-01, -3.8D-01, -3.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.711501 5 C s 252 -5.830965 10 C s 194 -4.390191 8 C s 281 3.640171 11 C s 97 -2.954612 4 C s 196 2.727990 8 C py 225 -2.704148 9 C py 223 2.686899 9 C s 122 -2.297722 5 C s 430 -1.957459 16 N s Vector 399 Occ=0.000000D+00 E= 3.916089D+00 MO Center= -6.2D-01, 2.0D-01, -2.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.970657 7 C s 194 7.774969 8 C s 126 -6.401178 5 C s 223 -5.531220 9 C s 97 4.223134 4 C s 133 4.130807 5 C pz 130 -3.635009 5 C s 129 -2.794831 5 C pz 147 2.319676 6 H s 98 -2.266317 4 C px Vector 400 Occ=0.000000D+00 E= 3.923510D+00 MO Center= 1.1D-01, 3.6D-01, 4.1D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.104244 5 C s 97 -6.401718 4 C s 169 -5.848459 7 C s 194 -5.424084 8 C s 397 -4.144017 15 O s 130 3.141333 5 C s 225 3.096378 9 C py 133 -2.704679 5 C pz 99 -2.674814 4 C py 200 -2.493233 8 C py Vector 401 Occ=0.000000D+00 E= 3.941543D+00 MO Center= -5.4D-01, 2.5D-01, -8.5D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.200460 7 C s 195 -2.720948 8 C px 97 2.500196 4 C s 223 2.070976 9 C s 426 -2.051251 16 N s 430 2.039715 16 N s 201 1.890122 8 C pz 103 -1.844216 4 C py 224 -1.723009 9 C px 488 -1.681444 18 O s Vector 402 Occ=0.000000D+00 E= 3.969733D+00 MO Center= 2.1D-01, 1.3D+00, 3.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 -1.669605 10 C dxy 225 1.631925 9 C py 97 1.615936 4 C s 257 -1.562855 10 C px 112 -1.472406 4 C dxy 287 1.425975 11 C py 296 -1.266855 11 C dxy 122 -1.231585 5 C s 314 1.233770 12 N s 426 1.181189 16 N s Vector 403 Occ=0.000000D+00 E= 3.981201D+00 MO Center= 3.1D-01, 3.2D-01, 1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.824616 5 C s 252 -8.485324 10 C s 97 -8.148294 4 C s 194 -7.979493 8 C s 223 7.118937 9 C s 225 -6.920639 9 C py 281 6.396947 11 C s 169 -5.806678 7 C s 397 4.891227 15 O s 253 4.497514 10 C px Vector 404 Occ=0.000000D+00 E= 3.991409D+00 MO Center= 3.9D-02, -1.2D-02, -1.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.691861 9 C s 194 -6.816257 8 C s 126 5.926735 5 C s 97 -5.672952 4 C s 252 -5.520320 10 C s 281 3.301542 11 C s 169 -3.178258 7 C s 195 -2.615134 8 C px 283 2.613773 11 C py 133 -2.472796 5 C pz Vector 405 Occ=0.000000D+00 E= 4.001039D+00 MO Center= -4.3D-01, 4.5D-02, -4.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.513036 4 C s 126 -4.396857 5 C s 122 2.317448 5 C s 169 2.317500 7 C s 145 2.147532 5 C dzz 269 -2.134427 10 C dyy 238 -2.013527 9 C dxy 194 1.883944 8 C s 282 1.725732 11 C px 546 -1.599844 23 H s Vector 406 Occ=0.000000D+00 E= 4.015075D+00 MO Center= -1.1D+00, -1.5D-02, -2.3D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.473245 11 C s 132 3.356903 5 C py 195 2.554159 8 C px 39 -2.246132 2 N s 426 2.238897 16 N s 430 -2.169630 16 N s 98 -2.147332 4 C px 128 2.048534 5 C py 223 -2.023138 9 C s 43 1.672306 2 N s Vector 407 Occ=0.000000D+00 E= 4.030190D+00 MO Center= -3.1D-01, 2.9D-01, -4.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.675146 8 C s 126 -5.638855 5 C s 223 -5.612538 9 C s 252 4.640346 10 C s 128 -3.322270 5 C py 296 2.521429 11 C dxy 112 2.386894 4 C dxy 254 2.386685 10 C py 144 -2.364562 5 C dyz 269 -2.032450 10 C dyy Vector 408 Occ=0.000000D+00 E= 4.078662D+00 MO Center= -5.2D-01, -1.6D-01, -7.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.209447 7 C s 194 -3.071898 8 C s 169 -2.768418 7 C s 147 -2.691338 6 H s 269 -2.365840 10 C dyy 397 2.252845 15 O s 238 -2.166707 9 C dxy 142 -2.047276 5 C dxz 296 1.997695 11 C dxy 122 1.870049 5 C s Vector 409 Occ=0.000000D+00 E= 4.084022D+00 MO Center= -2.4D-01, -7.2D-02, -2.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.102377 11 C s 238 3.507459 9 C dxy 252 -3.023809 10 C s 112 2.844579 4 C dxy 296 2.735686 11 C dxy 97 -2.580974 4 C s 196 2.502953 8 C py 427 -2.371025 16 N px 209 2.279468 8 C dxy 10 -2.233372 1 O s Vector 410 Occ=0.000000D+00 E= 4.114121D+00 MO Center= 6.0D-01, -1.2D+00, 5.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.373805 7 C s 169 2.521364 7 C s 281 2.255787 11 C s 194 -2.117740 8 C s 254 2.024394 10 C py 130 -1.800662 5 C s 97 -1.609409 4 C s 267 1.504002 10 C dxy 99 -1.478420 4 C py 133 1.481086 5 C pz Vector 411 Occ=0.000000D+00 E= 4.142181D+00 MO Center= 3.7D-01, -2.9D-01, 6.6D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.187710 10 C s 238 -2.770038 9 C dxy 281 -2.461905 11 C s 169 -2.146335 7 C s 254 -2.080672 10 C py 241 -1.910265 9 C dyz 397 1.744787 15 O s 93 1.566503 4 C s 111 1.558575 4 C dxx 194 1.541556 8 C s Vector 412 Occ=0.000000D+00 E= 4.159169D+00 MO Center= -8.9D-01, -5.3D-02, -1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.364614 11 C s 97 -4.256283 4 C s 223 -4.094293 9 C s 194 2.401966 8 C s 128 2.328784 5 C py 98 -2.286401 4 C px 277 -2.038034 11 C s 535 2.032913 22 H s 144 1.889364 5 C dyz 169 -1.885136 7 C s Vector 413 Occ=0.000000D+00 E= 4.171267D+00 MO Center= -5.2D-01, -3.1D-01, -8.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.183646 11 C s 254 3.165822 10 C py 296 2.545043 11 C dxy 535 2.541105 22 H s 194 -2.172658 8 C s 169 -2.105728 7 C s 224 -2.003738 9 C px 223 -1.933882 9 C s 93 -1.662876 4 C s 195 -1.626173 8 C px Vector 414 Occ=0.000000D+00 E= 4.212779D+00 MO Center= -3.3D-01, 6.1D-03, -5.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.465978 5 C s 223 -6.668479 9 C s 195 4.723474 8 C px 194 4.368608 8 C s 224 4.328494 9 C px 277 -3.572840 11 C s 269 3.528173 10 C dyy 93 3.325920 4 C s 98 3.212829 4 C px 295 -3.140337 11 C dxx Vector 415 Occ=0.000000D+00 E= 4.244246D+00 MO Center= -3.8D-01, -2.3D-01, -8.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 4.047976 22 H s 223 3.774771 9 C s 281 3.543777 11 C s 298 -3.363727 11 C dyy 277 -3.234752 11 C s 194 -3.212543 8 C s 252 -3.068643 10 C s 296 2.549643 11 C dxy 219 -2.244059 9 C s 114 1.983639 4 C dyy Vector 416 Occ=0.000000D+00 E= 4.246156D+00 MO Center= -2.3D-01, 4.4D-02, -8.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.616771 11 C s 252 -7.113901 10 C s 223 7.049820 9 C s 126 -4.888067 5 C s 97 -3.718590 4 C s 277 -3.582464 11 C s 269 2.939121 10 C dyy 98 -2.750304 4 C px 282 -2.678384 11 C px 295 -2.451087 11 C dxx Vector 417 Occ=0.000000D+00 E= 4.276759D+00 MO Center= -2.7D-01, -1.2D-01, -1.1D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.576871 11 C s 426 -1.857771 16 N s 252 -1.633693 10 C s 266 1.569997 10 C dxx 223 -1.470236 9 C s 208 -1.398342 8 C dxx 128 1.322638 5 C py 167 -1.328475 7 C py 194 1.313041 8 C s 126 1.265551 5 C s Vector 418 Occ=0.000000D+00 E= 4.288531D+00 MO Center= -1.2D+00, -1.2D-01, -1.9D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.615355 5 C s 252 -3.213992 10 C s 97 -3.089930 4 C s 430 2.743108 16 N s 165 2.595264 7 C s 169 2.216005 7 C s 296 -2.025155 11 C dxy 196 1.969279 8 C py 130 -1.807938 5 C s 166 1.768604 7 C px Vector 419 Occ=0.000000D+00 E= 4.296411D+00 MO Center= -5.2D-01, 2.2D-02, -1.0D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 3.847681 22 H s 252 3.002655 10 C s 298 -3.008895 11 C dyy 209 2.809479 8 C dxy 169 2.737105 7 C s 296 2.650376 11 C dxy 127 -2.519382 5 C px 128 -2.405364 5 C py 97 2.268864 4 C s 190 2.182642 8 C s Vector 420 Occ=0.000000D+00 E= 4.308055D+00 MO Center= -3.7D-01, -2.8D-02, -1.0D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.807276 10 C s 194 -3.091118 8 C s 535 1.932261 22 H s 209 -1.818540 8 C dxy 296 1.626710 11 C dxy 248 -1.525813 10 C s 112 1.478684 4 C dxy 97 1.380185 4 C s 169 1.360639 7 C s 397 1.341476 15 O s Vector 421 Occ=0.000000D+00 E= 4.343904D+00 MO Center= -2.0D-01, -2.3D-01, -2.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -5.705839 11 C s 97 5.348471 4 C s 223 3.978813 9 C s 252 -2.568432 10 C s 194 -2.351505 8 C s 426 2.080868 16 N s 248 1.955703 10 C s 98 1.864772 4 C px 401 -1.870028 15 O s 296 -1.860032 11 C dxy Vector 422 Occ=0.000000D+00 E= 4.359652D+00 MO Center= -6.6D-01, 5.8D-03, -4.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 11.030281 10 C s 223 -8.047211 9 C s 194 7.882574 8 C s 126 -7.763396 5 C s 281 -7.692990 11 C s 97 6.715585 4 C s 99 3.646863 4 C py 225 3.565758 9 C py 196 -3.547850 8 C py 127 -3.358343 5 C px Vector 423 Occ=0.000000D+00 E= 4.382226D+00 MO Center= 3.9D-01, 1.2D+00, 2.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 4.398952 23 H s 401 -3.324074 15 O s 224 2.893118 9 C px 254 -2.775219 10 C py 459 -2.204776 17 O s 397 -1.859365 15 O s 238 1.838466 9 C dxy 252 -1.735303 10 C s 282 -1.673470 11 C px 343 -1.524746 13 O s Vector 424 Occ=0.000000D+00 E= 4.397920D+00 MO Center= -2.8D-01, 2.4D-01, 5.8D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -2.945158 10 C s 194 2.737505 8 C s 128 -2.293410 5 C py 266 -1.520168 10 C dxx 169 -1.501247 7 C s 240 1.442150 9 C dyy 316 -1.441263 12 N py 238 1.340574 9 C dxy 14 1.281236 1 O s 459 -1.263320 17 O s Vector 425 Occ=0.000000D+00 E= 4.432787D+00 MO Center= -7.6D-01, 1.4D-01, -1.3D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.401694 5 C s 97 7.652014 4 C s 281 -3.751202 11 C s 99 3.509443 4 C py 165 -3.494025 7 C s 127 -3.259997 5 C px 169 -2.906247 7 C s 194 2.906852 8 C s 546 2.796346 23 H s 252 2.533226 10 C s Vector 426 Occ=0.000000D+00 E= 4.450322D+00 MO Center= -1.2D-01, 7.8D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.237181 11 C s 252 -4.100205 10 C s 97 -3.819681 4 C s 223 3.795473 9 C s 269 -2.867868 10 C dyy 129 2.617032 5 C pz 194 -2.314920 8 C s 237 2.306178 9 C dxx 296 1.720255 11 C dxy 225 -1.663471 9 C py Vector 427 Occ=0.000000D+00 E= 4.458761D+00 MO Center= -9.7D-01, 6.3D-01, -3.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.624616 8 C s 223 -5.981417 9 C s 128 -5.327435 5 C py 97 -3.901574 4 C s 196 -3.646846 8 C py 225 3.351530 9 C py 252 2.527398 10 C s 99 -2.390698 4 C py 397 -2.399745 15 O s 224 2.114534 9 C px Vector 428 Occ=0.000000D+00 E= 4.525809D+00 MO Center= -1.3D+00, 3.4D-01, -3.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.355489 5 C s 97 -7.093374 4 C s 194 -6.258876 8 C s 252 -5.409988 10 C s 196 5.034218 8 C py 223 4.518191 9 C s 129 4.464429 5 C pz 127 3.649818 5 C px 122 -3.610918 5 C s 99 -3.530745 4 C py Vector 429 Occ=0.000000D+00 E= 4.563429D+00 MO Center= -5.5D-01, -2.4D-02, -1.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.722698 8 C s 224 4.112333 9 C px 254 -3.571323 10 C py 126 -3.519913 5 C s 223 -3.349409 9 C s 98 -3.149492 4 C px 128 3.050368 5 C py 238 -2.981408 9 C dxy 195 2.564900 8 C px 283 -2.575640 11 C py Vector 430 Occ=0.000000D+00 E= 4.586484D+00 MO Center= 1.1D+00, -4.9D-01, 3.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.412021 5 C s 225 -3.975966 9 C py 196 3.287776 8 C py 281 -2.947838 11 C s 224 2.768203 9 C px 254 -2.760705 10 C py 316 -2.769296 12 N py 267 2.727195 10 C dxy 372 -2.227450 14 O s 343 2.170035 13 O s Vector 431 Occ=0.000000D+00 E= 4.615131D+00 MO Center= 4.5D-02, -1.2D-01, -5.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.934210 4 C s 252 -3.790824 10 C s 254 3.073497 10 C py 282 2.802293 11 C px 238 2.711701 9 C dxy 283 2.521366 11 C py 126 2.429403 5 C s 269 2.397593 10 C dyy 98 2.291840 4 C px 224 -2.291943 9 C px Vector 432 Occ=0.000000D+00 E= 4.651041D+00 MO Center= 2.5D-01, -6.2D-01, 1.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 5.080002 11 C px 254 4.899953 10 C py 223 -3.992316 9 C s 97 3.495887 4 C s 112 3.101933 4 C dxy 98 2.986443 4 C px 283 2.871720 11 C py 238 -2.691284 9 C dxy 99 -2.647207 4 C py 397 2.454217 15 O s Vector 433 Occ=0.000000D+00 E= 4.712843D+00 MO Center= -2.2D-01, -7.0D-02, -2.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.411491 5 C s 281 7.559602 11 C s 194 -5.494330 8 C s 296 -5.050325 11 C dxy 252 -4.873090 10 C s 97 -4.414747 4 C s 209 3.189295 8 C dxy 122 -3.038832 5 C s 397 3.049599 15 O s 269 3.014397 10 C dyy Vector 434 Occ=0.000000D+00 E= 4.815523D+00 MO Center= -1.0D+00, -6.0D-01, -1.0D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.875211 5 C s 194 -3.321278 8 C s 97 -3.263635 4 C s 223 2.563779 9 C s 122 -2.471836 5 C s 238 2.335503 9 C dxy 281 2.230651 11 C s 169 2.216347 7 C s 209 2.215776 8 C dxy 269 2.144688 10 C dyy Vector 435 Occ=0.000000D+00 E= 4.844104D+00 MO Center= 7.6D-01, -1.3D-01, 9.1D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.772157 5 C s 535 3.877659 22 H s 298 -2.915813 11 C dyy 266 2.879611 10 C dxx 248 2.601722 10 C s 281 -2.368951 11 C s 430 2.300297 16 N s 296 2.231264 11 C dxy 277 -2.193022 11 C s 426 -2.078502 16 N s Vector 436 Occ=0.000000D+00 E= 4.877670D+00 MO Center= -1.2D+00, 1.3D-01, -2.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.018857 16 N s 126 -2.295684 5 C s 39 -1.987513 2 N s 296 1.918196 11 C dxy 114 1.858921 4 C dyy 535 1.844466 22 H s 97 1.819337 4 C s 112 1.787799 4 C dxy 211 -1.757743 8 C dyy 190 -1.657485 8 C s Vector 437 Occ=0.000000D+00 E= 4.933608D+00 MO Center= 7.3D-01, -1.2D-01, 1.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.210836 12 N s 426 -3.419200 16 N s 39 -2.072783 2 N s 112 1.777237 4 C dxy 269 -1.771755 10 C dyy 196 1.655870 8 C py 296 1.637442 11 C dxy 97 1.628652 4 C s 194 1.614139 8 C s 252 -1.612479 10 C s Vector 438 Occ=0.000000D+00 E= 4.969106D+00 MO Center= 1.5D+00, -4.3D-02, 5.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 1.599787 8 C px 97 1.545920 4 C s 322 1.519802 12 N dyz 328 -1.476270 12 N dyz 224 1.338323 9 C px 223 -1.295220 9 C s 426 1.186878 16 N s 281 -1.118263 11 C s 310 1.104356 12 N s 253 -1.083639 10 C px Vector 439 Occ=0.000000D+00 E= 4.985254D+00 MO Center= 5.6D-01, -8.9D-01, 2.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.507572 5 C s 281 -1.927718 11 C s 254 -1.157404 10 C py 320 1.068843 12 N dxz 196 0.934624 8 C py 98 0.924808 4 C px 194 -0.904688 8 C s 326 -0.891689 12 N dxz 49 -0.864224 2 N dxz 55 0.844803 2 N dxz Vector 440 Occ=0.000000D+00 E= 4.997610D+00 MO Center= 9.3D-01, -1.0D+00, 3.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 2.045224 7 C s 281 -1.659458 11 C s 130 -1.249507 5 C s 320 1.140082 12 N dxz 223 1.110528 9 C s 326 -1.070953 12 N dxz 254 -0.969191 10 C py 224 0.937419 9 C px 43 0.862536 2 N s 133 0.789614 5 C pz Vector 441 Occ=0.000000D+00 E= 5.013662D+00 MO Center= -4.3D-01, 1.1D+00, 8.0D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.429062 5 C s 310 1.308444 12 N s 281 -1.287431 11 C s 436 -1.117259 16 N dxz 39 1.108624 2 N s 196 1.076843 8 C py 194 1.064347 8 C s 442 1.053787 16 N dxz 426 -1.040283 16 N s 98 1.001246 4 C px Vector 442 Occ=0.000000D+00 E= 5.016000D+00 MO Center= -8.5D-01, -1.9D+00, -3.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.594855 2 N dyz 57 -1.464786 2 N dyz 97 -1.434993 4 C s 223 -1.010333 9 C s 126 0.990127 5 C s 113 -0.964328 4 C dxz 525 -0.841323 21 H s 54 0.785156 2 N dxy 131 0.702286 5 C px 48 -0.696405 2 N dxy Vector 443 Occ=0.000000D+00 E= 5.037829D+00 MO Center= -1.3D+00, 1.7D+00, -1.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 438 1.486670 16 N dyz 444 -1.371905 16 N dyz 194 1.256572 8 C s 128 1.115371 5 C py 210 0.783876 8 C dxz 132 -0.776131 5 C py 441 0.766328 16 N dxy 126 -0.757679 5 C s 43 -0.729160 2 N s 505 0.721544 19 H s Vector 444 Occ=0.000000D+00 E= 5.127485D+00 MO Center= 4.2D-01, -8.3D-01, 1.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.710183 4 C dxy 296 2.539588 11 C dxy 281 -2.482224 11 C s 126 -2.253325 5 C s 39 2.234823 2 N s 430 2.221323 16 N s 343 1.707036 13 O s 535 1.528935 22 H s 122 1.457269 5 C s 287 1.410411 11 C py Vector 445 Occ=0.000000D+00 E= 5.134829D+00 MO Center= -6.1D-01, 1.4D+00, 3.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.859565 5 C s 281 1.706802 11 C s 296 -1.572781 11 C dxy 112 -1.532042 4 C dxy 39 -1.378119 2 N s 454 -1.182986 17 O pz 14 1.062148 1 O s 287 -0.993143 11 C py 450 0.942136 17 O pz 43 -0.895161 2 N s Vector 446 Occ=0.000000D+00 E= 5.141744D+00 MO Center= 1.3D+00, -8.9D-01, 6.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.409733 5 C s 133 1.027565 5 C pz 194 0.897745 8 C s 367 -0.857262 14 O pz 426 -0.799518 16 N s 372 0.761184 14 O s 228 -0.739213 9 C px 9 0.710881 1 O pz 267 -0.711001 10 C dxy 363 0.702697 14 O pz Vector 447 Occ=0.000000D+00 E= 5.148133D+00 MO Center= 1.1D+00, -9.2D-01, 3.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 1.235918 17 O s 126 1.129783 5 C s 426 -1.110929 16 N s 39 1.029233 2 N s 257 1.033176 10 C px 97 -1.011113 4 C s 267 -1.012538 10 C dxy 250 0.966559 10 C py 430 -0.942200 16 N s 338 0.889710 13 O pz Vector 448 Occ=0.000000D+00 E= 5.155254D+00 MO Center= 2.1D+00, -8.7D-01, 7.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.542763 9 C s 426 -1.180078 16 N s 39 1.164572 2 N s 43 1.108213 2 N s 367 1.091187 14 O pz 250 0.978534 10 C py 267 -0.961101 10 C dxy 194 0.953927 8 C s 238 0.940286 9 C dxy 254 -0.885619 10 C py Vector 449 Occ=0.000000D+00 E= 5.160196D+00 MO Center= -8.6D-01, -4.5D-01, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 -1.307565 2 N px 14 1.253300 1 O s 72 -1.103490 3 O s 128 -0.990098 5 C py 314 -0.977664 12 N s 43 -0.967103 2 N s 103 -0.931650 4 C py 39 -0.908540 2 N s 67 -0.905518 3 O pz 431 0.904945 16 N px Vector 450 Occ=0.000000D+00 E= 5.165049D+00 MO Center= 2.0D-01, 3.0D-01, 1.7D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.683911 2 N s 296 2.445437 11 C dxy 112 2.170089 4 C dxy 128 -1.703456 5 C py 97 -1.605732 4 C s 314 1.575157 12 N s 169 1.372143 7 C s 250 1.355588 10 C py 98 1.335422 4 C px 343 -1.266939 13 O s Vector 451 Occ=0.000000D+00 E= 5.174983D+00 MO Center= -2.0D+00, 2.1D-01, -7.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.006178 9 C s 147 0.922211 6 H s 169 0.921368 7 C s 483 0.908681 18 O pz 316 -0.784878 12 N py 343 0.773387 13 O s 127 0.749989 5 C px 479 -0.721708 18 O pz 432 0.692693 16 N py 123 0.685608 5 C px Vector 452 Occ=0.000000D+00 E= 5.179752D+00 MO Center= 7.5D-01, 7.3D-01, 4.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -2.970998 16 N s 223 2.814104 9 C s 126 2.408105 5 C s 238 2.411569 9 C dxy 252 -2.208950 10 C s 195 -2.033238 8 C px 169 -1.851040 7 C s 267 -1.789694 10 C dxy 250 1.773587 10 C py 224 -1.666383 9 C px Vector 453 Occ=0.000000D+00 E= 5.188853D+00 MO Center= -7.9D-01, -1.2D-01, -3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 1.951263 11 C dxy 169 1.822027 7 C s 238 -1.813433 9 C dxy 130 -1.696042 5 C s 223 -1.579028 9 C s 343 -1.477681 13 O s 209 -1.470171 8 C dxy 165 -1.421336 7 C s 269 -1.394676 10 C dyy 316 1.376659 12 N py Vector 454 Occ=0.000000D+00 E= 5.203755D+00 MO Center= -7.0D-01, -8.3D-01, -4.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.899815 5 C s 72 2.915176 3 O s 43 -2.463349 2 N s 44 2.327984 2 N px 122 -1.625776 5 C s 102 -1.470731 4 C px 194 -1.395814 8 C s 343 1.374601 13 O s 431 1.365638 16 N px 228 1.326436 9 C px Vector 455 Occ=0.000000D+00 E= 5.215921D+00 MO Center= -7.5D-01, 9.6D-01, -6.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.788448 16 N s 169 3.219000 7 C s 126 -2.614613 5 C s 488 -2.548732 18 O s 199 2.487566 8 C px 130 -2.180231 5 C s 343 2.131779 13 O s 287 -1.931342 11 C py 316 -1.922824 12 N py 257 1.897347 10 C px Vector 456 Occ=0.000000D+00 E= 5.228258D+00 MO Center= -4.4D-01, -9.8D-01, -1.1D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.483773 2 N s 169 3.233150 7 C s 102 2.193268 4 C px 130 -1.880268 5 C s 39 -1.827143 2 N s 343 1.694171 13 O s 535 1.640999 22 H s 133 1.564859 5 C pz 316 -1.555986 12 N py 72 -1.513951 3 O s Vector 457 Occ=0.000000D+00 E= 5.232971D+00 MO Center= 3.4D-02, -5.2D-01, -2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.525277 3 O s 44 3.243986 2 N px 14 -3.090800 1 O s 132 -3.095223 5 C py 343 -2.951888 13 O s 286 2.532877 11 C px 488 -2.524906 18 O s 316 2.479035 12 N py 45 -2.093935 2 N py 102 -1.931455 4 C px Vector 458 Occ=0.000000D+00 E= 5.258697D+00 MO Center= 1.3D+00, -4.2D-01, 6.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -4.041176 14 O s 430 -3.871788 16 N s 14 3.681126 1 O s 316 -3.361961 12 N py 314 3.234358 12 N s 43 -2.977722 2 N s 459 2.899497 17 O s 286 -2.728722 11 C px 44 -2.402764 2 N px 200 2.232925 8 C py Vector 459 Occ=0.000000D+00 E= 5.271790D+00 MO Center= 2.9D-01, 1.0D+00, 1.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.351125 8 C s 430 -2.975145 16 N s 314 -2.946958 12 N s 459 2.751291 17 O s 126 -2.497740 5 C s 372 2.345059 14 O s 224 2.226727 9 C px 43 2.127928 2 N s 195 1.701442 8 C px 14 -1.625121 1 O s Vector 460 Occ=0.000000D+00 E= 5.280409D+00 MO Center= -1.6D+00, 1.5D+00, -6.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 4.573912 18 O s 431 3.533920 16 N px 430 -3.470813 16 N s 132 2.427145 5 C py 459 -2.188119 17 O s 199 -1.913118 8 C px 228 1.875816 9 C px 43 1.790164 2 N s 72 -1.722597 3 O s 433 1.621996 16 N pz Vector 461 Occ=0.000000D+00 E= 5.294837D+00 MO Center= -1.3D+00, -1.3D+00, -9.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.391258 2 N s 72 -3.823685 3 O s 126 3.393602 5 C s 44 -2.490418 2 N px 223 -2.372918 9 C s 102 2.254496 4 C px 296 1.839282 11 C dxy 114 1.711949 4 C dyy 535 1.671278 22 H s 426 1.623619 16 N s Vector 462 Occ=0.000000D+00 E= 5.375968D+00 MO Center= 4.2D-01, -6.7D-01, 1.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.139722 5 C s 310 -5.948706 12 N s 39 -5.464942 2 N s 281 4.091591 11 C s 426 -3.646005 16 N s 223 3.567932 9 C s 122 -3.185841 5 C s 269 2.851157 10 C dyy 277 -2.656763 11 C s 248 2.280694 10 C s Vector 463 Occ=0.000000D+00 E= 5.517109D+00 MO Center= -7.7D-01, -4.2D-01, -1.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.621328 2 N s 426 -8.283479 16 N s 223 5.666741 9 C s 196 3.859306 8 C py 225 -3.870839 9 C py 99 3.625708 4 C py 310 -3.608288 12 N s 254 -2.774150 10 C py 281 -2.384497 11 C s 43 -2.371312 2 N s Vector 464 Occ=0.000000D+00 E= 5.534534D+00 MO Center= 5.6D-01, 5.1D-01, 3.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 8.829844 12 N s 426 -7.915874 16 N s 253 -4.518065 10 C px 281 -3.739593 11 C s 194 3.644490 8 C s 39 -3.556253 2 N s 224 2.604865 9 C px 97 2.437067 4 C s 248 -2.428847 10 C s 196 2.395096 8 C py Vector 465 Occ=0.000000D+00 E= 5.586742D+00 MO Center= 4.1D-01, -3.3D-01, 2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.064825 7 C s 252 2.579886 10 C s 253 -2.426034 10 C px 126 -2.353276 5 C s 281 -2.102905 11 C s 97 2.035787 4 C s 54 1.931206 2 N dxy 196 -1.925678 8 C py 225 1.929272 9 C py 194 1.887869 8 C s Vector 466 Occ=0.000000D+00 E= 5.596801D+00 MO Center= 3.9D-01, -5.7D-02, 2.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 2.455233 12 N dxy 267 2.440530 10 C dxy 223 -2.126007 9 C s 112 -1.728107 4 C dxy 310 1.612237 12 N s 253 -1.496577 10 C px 128 1.460418 5 C py 252 1.262388 10 C s 54 -1.195108 2 N dxy 56 1.097343 2 N dyy Vector 467 Occ=0.000000D+00 E= 5.651553D+00 MO Center= -1.4D+00, 9.0D-01, -1.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 2.811041 16 N dxy 430 -2.510729 16 N s 196 2.443440 8 C py 281 -2.363167 11 C s 428 2.331712 16 N py 195 -2.275751 8 C px 54 1.999797 2 N dxy 209 -1.975794 8 C dxy 223 1.883873 9 C s 99 1.778060 4 C py Vector 468 Occ=0.000000D+00 E= 5.666222D+00 MO Center= 9.3D-01, -1.3D+00, 3.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.610205 10 C px 223 2.505387 9 C s 112 -2.034815 4 C dxy 311 2.041578 12 N px 252 -1.827918 10 C s 41 1.608831 2 N py 54 1.588013 2 N dxy 99 1.578844 4 C py 249 1.445754 10 C px 324 -1.439266 12 N dxx Vector 469 Occ=0.000000D+00 E= 5.779871D+00 MO Center= -1.8D-01, 1.3D+00, 2.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.591712 5 C s 267 3.660840 10 C dxy 209 3.181137 8 C dxy 225 -2.872860 9 C py 325 2.848512 12 N dxy 97 -2.826014 4 C s 238 2.785145 9 C dxy 122 -2.575377 5 C s 196 2.348046 8 C py 212 2.234100 8 C dyz Vector 470 Occ=0.000000D+00 E= 5.800237D+00 MO Center= 1.4D-01, -1.5D+00, 6.4D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.500873 5 C s 112 -4.427346 4 C dxy 267 -3.836705 10 C dxy 296 -3.698899 11 C dxy 325 -2.965430 12 N dxy 194 -2.628296 8 C s 122 -2.432867 5 C s 277 2.376244 11 C s 115 -2.119564 4 C dyz 281 -2.119292 11 C s Vector 471 Occ=0.000000D+00 E= 5.988974D+00 MO Center= 8.4D-01, 2.2D+00, 7.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 4.183770 9 C py 252 4.124183 10 C s 196 -3.532136 8 C py 426 2.591452 16 N s 223 -2.405080 9 C s 401 -2.321476 15 O s 126 -2.308581 5 C s 253 -2.122030 10 C px 546 2.099259 23 H s 254 1.978819 10 C py Vector 472 Occ=0.000000D+00 E= 6.238810D+00 MO Center= -1.6D-01, 2.2D+00, 4.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.419897 8 C s 223 -1.920178 9 C s 252 1.865895 10 C s 224 1.840801 9 C px 238 -1.808857 9 C dxy 426 1.656709 16 N s 195 1.514070 8 C px 196 -1.411252 8 C py 221 -1.382976 9 C py 395 -1.369921 15 O py Vector 473 Occ=0.000000D+00 E= 6.339069D+00 MO Center= -3.3D-01, 1.9D+00, 3.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 2.814021 8 C dxy 238 2.299918 9 C dxy 252 -2.215407 10 C s 430 -1.903007 16 N s 281 1.594709 11 C s 441 -1.581967 16 N dxy 210 1.529343 8 C dxz 223 1.512869 9 C s 424 -1.413302 16 N py 237 -1.363221 9 C dxx Vector 474 Occ=0.000000D+00 E= 6.375900D+00 MO Center= -1.8D-01, -1.6D+00, -2.6D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 2.225084 9 C dxy 269 2.191912 10 C dyy 112 -2.108494 4 C dxy 223 2.060055 9 C s 39 2.003028 2 N s 194 -2.004716 8 C s 126 1.916722 5 C s 277 -1.739628 11 C s 122 -1.656082 5 C s 209 1.583517 8 C dxy Vector 475 Occ=0.000000D+00 E= 6.396381D+00 MO Center= 1.9D+00, -9.5D-01, 6.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 269 2.253894 10 C dyy 126 1.956274 5 C s 327 -1.965429 12 N dyy 97 -1.520053 4 C s 310 1.413167 12 N s 314 -1.398748 12 N s 307 -1.390894 12 N px 43 1.315564 2 N s 238 1.257453 9 C dxy 366 1.256906 14 O py Vector 476 Occ=0.000000D+00 E= 6.479303D+00 MO Center= -1.8D+00, 1.9D+00, -1.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.856364 16 N px 481 1.744017 18 O px 488 1.428769 18 O s 440 -1.373903 16 N dxx 498 1.336823 18 O dxx 459 -1.149519 17 O s 223 1.015612 9 C s 196 -0.959532 8 C py 500 0.959527 18 O dxz 477 -0.926968 18 O px Vector 477 Occ=0.000000D+00 E= 6.508455D+00 MO Center= -1.1D-01, -1.6D+00, -2.5D-03, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.499145 2 N px 98 -1.438283 4 C px 308 1.210906 12 N py 126 -1.182534 5 C s 325 1.144684 12 N dxy 14 -1.112393 1 O s 40 1.091061 2 N px 254 -1.068729 10 C py 282 -1.060250 11 C px 8 -1.037236 1 O py Vector 478 Occ=0.000000D+00 E= 6.523425D+00 MO Center= 1.8D+00, -9.9D-01, 5.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 1.989807 12 N py 325 1.945468 12 N dxy 254 -1.799418 10 C py 281 -1.748081 11 C s 126 1.390547 5 C s 312 1.259576 12 N py 337 1.229290 13 O py 267 1.157019 10 C dxy 343 -1.151680 13 O s 98 1.107165 4 C px Vector 479 Occ=0.000000D+00 E= 6.858603D+00 MO Center= -7.1D-01, -3.5D+00, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.160249 1 O dxz 22 0.830240 1 O dyz 223 0.615735 9 C s 18 -0.565931 1 O dxx 26 -0.565647 1 O dxz 126 0.519778 5 C s 80 -0.514599 3 O dyz 23 0.499011 1 O dzz 169 -0.455839 7 C s 28 -0.418331 1 O dyz Vector 480 Occ=0.000000D+00 E= 6.864214D+00 MO Center= 3.2D+00, -7.8D-01, 1.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 1.170355 14 O dxz 380 0.933757 14 O dyz 310 0.760695 12 N s 351 0.706019 13 O dyz 314 0.619072 12 N s 384 -0.579164 14 O dxz 97 0.485779 4 C s 349 -0.473213 13 O dxz 386 -0.451722 14 O dyz 376 -0.438311 14 O dxx Vector 481 Occ=0.000000D+00 E= 6.873340D+00 MO Center= -5.9D-01, 2.9D+00, 4.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.189678 17 O dxz 169 -0.692314 7 C s 407 0.686313 15 O dxz 126 0.616717 5 C s 471 -0.594376 17 O dxz 467 -0.583165 17 O dyz 409 -0.512874 15 O dyz 281 0.495750 11 C s 463 -0.448680 17 O dxx 133 -0.392539 5 C pz Vector 482 Occ=0.000000D+00 E= 6.893357D+00 MO Center= -5.4D-01, -1.3D+00, -2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.202372 3 O dyz 194 -0.791546 8 C s 349 -0.721226 13 O dxz 86 -0.619695 3 O dyz 128 0.615960 5 C py 546 0.535404 23 H s 22 0.497790 1 O dyz 77 -0.488677 3 O dxy 254 -0.481743 10 C py 314 0.459972 12 N s Vector 483 Occ=0.000000D+00 E= 6.896468D+00 MO Center= 1.7D+00, -4.6D-01, 5.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.709379 11 C s 349 1.133851 13 O dxz 80 0.880560 3 O dyz 546 -0.769538 23 H s 169 0.761547 7 C s 351 -0.640469 13 O dyz 253 0.637202 10 C px 378 0.625975 14 O dxz 252 -0.607032 10 C s 401 0.598157 15 O s Vector 484 Occ=0.000000D+00 E= 6.902489D+00 MO Center= -2.2D+00, 1.6D+00, -3.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.294651 7 C s 496 -1.219490 18 O dyz 223 1.095327 9 C s 252 -0.945096 10 C s 97 -0.778271 4 C s 130 -0.746423 5 C s 148 0.702378 6 H s 131 0.692257 5 C px 502 0.629628 18 O dyz 281 0.599902 11 C s Vector 485 Occ=0.000000D+00 E= 6.963697D+00 MO Center= 2.0D+00, -6.0D-01, 6.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -2.158166 12 N s 126 2.081879 5 C s 43 -1.545728 2 N s 252 1.440329 10 C s 257 0.983339 10 C px 535 0.903537 22 H s 169 -0.830050 7 C s 296 0.833514 11 C dxy 165 -0.757422 7 C s 348 -0.685035 13 O dxy Vector 486 Occ=0.000000D+00 E= 6.971606D+00 MO Center= 5.6D-01, -2.4D+00, 2.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.278914 2 N s 281 2.245571 11 C s 253 1.632118 10 C px 194 -1.224635 8 C s 97 -1.157104 4 C s 314 -1.149617 12 N s 252 -1.101776 10 C s 254 1.012749 10 C py 310 -1.000687 12 N s 169 0.909151 7 C s Vector 487 Occ=0.000000D+00 E= 7.000671D+00 MO Center= 2.3D+00, -7.2D-01, 8.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.838059 11 C s 223 -2.344806 9 C s 128 1.543160 5 C py 97 -1.531927 4 C s 254 1.533975 10 C py 312 -1.508569 12 N py 43 1.267976 2 N s 98 -1.253665 4 C px 339 1.062844 13 O s 195 1.023558 8 C px Vector 488 Occ=0.000000D+00 E= 7.024395D+00 MO Center= -1.9D+00, 1.9D+00, -2.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -2.431635 9 C s 165 2.330373 7 C s 430 2.208713 16 N s 169 1.780644 7 C s 195 1.715154 8 C px 98 1.435297 4 C px 99 -1.360891 4 C py 129 1.300722 5 C pz 199 1.182936 8 C px 426 1.135387 16 N s Vector 489 Occ=0.000000D+00 E= 7.038000D+00 MO Center= -1.2D+00, -1.0D+00, -3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.872308 11 C s 98 -2.057869 4 C px 165 -1.827690 7 C s 169 -1.722601 7 C s 254 1.586564 10 C py 196 -1.507954 8 C py 129 -1.339826 5 C pz 194 1.247016 8 C s 41 -1.076589 2 N py 43 -1.065117 2 N s Vector 490 Occ=0.000000D+00 E= 7.042722D+00 MO Center= -1.6D+00, 1.4D+00, -1.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 2.521163 5 C py 223 2.057492 9 C s 194 -1.663593 8 C s 196 1.626787 8 C py 99 1.521001 4 C py 225 -1.483600 9 C py 254 -1.460023 10 C py 169 -1.336791 7 C s 430 -1.285333 16 N s 97 1.032330 4 C s Vector 491 Occ=0.000000D+00 E= 7.052165D+00 MO Center= -1.1D+00, -2.7D+00, -3.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.623253 5 C py 281 -1.266266 11 C s 196 1.226011 8 C py 254 -1.009976 10 C py 22 -0.948738 1 O dyz 194 -0.926123 8 C s 97 0.853946 4 C s 225 -0.788730 9 C py 169 0.741484 7 C s 129 0.703290 5 C pz Vector 492 Occ=0.000000D+00 E= 7.055525D+00 MO Center= 2.6D+00, -6.6D-01, 8.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 380 1.007975 14 O dyz 349 0.814428 13 O dxz 351 0.791315 13 O dyz 386 -0.728669 14 O dyz 378 -0.712374 14 O dxz 328 -0.707639 12 N dyz 357 -0.574648 13 O dyz 355 -0.565229 13 O dxz 252 0.529526 10 C s 281 0.517624 11 C s Vector 493 Occ=0.000000D+00 E= 7.074707D+00 MO Center= -1.3D+00, 2.4D+00, 1.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 -0.918729 18 O dxz 467 0.905781 17 O dyz 169 0.734156 7 C s 409 -0.607188 15 O dyz 500 0.602425 18 O dxz 473 -0.595410 17 O dyz 165 0.561945 7 C s 197 0.529769 8 C pz 429 -0.509799 16 N pz 497 -0.453266 18 O dzz Vector 494 Occ=0.000000D+00 E= 7.086201D+00 MO Center= -8.5D-01, -2.5D+00, -2.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.948043 7 C s 78 0.933853 3 O dxz 22 0.820382 1 O dyz 223 -0.794203 9 C s 281 0.682334 11 C s 84 -0.628599 3 O dxz 20 -0.616546 1 O dxz 165 -0.576426 7 C s 133 -0.573153 5 C pz 28 -0.550600 1 O dyz Vector 495 Occ=0.000000D+00 E= 7.099994D+00 MO Center= 2.7D+00, 1.1D-01, 9.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.512705 11 C s 254 2.271917 10 C py 223 -1.733036 9 C s 351 1.140767 13 O dyz 380 -1.073945 14 O dyz 224 -0.969672 9 C px 283 0.965312 11 C py 97 -0.956117 4 C s 225 0.910674 9 C py 312 -0.810605 12 N py Vector 496 Occ=0.000000D+00 E= 7.100424D+00 MO Center= 8.2D-01, 1.6D+00, 7.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.087471 5 C s 169 1.062182 7 C s 281 -1.053647 11 C s 409 0.976873 15 O dyz 130 -0.709822 5 C s 406 -0.707551 15 O dxy 415 -0.705984 15 O dyz 133 0.689721 5 C pz 407 0.648502 15 O dxz 410 0.644513 15 O dzz Vector 497 Occ=0.000000D+00 E= 7.111354D+00 MO Center= -2.4D-01, 2.4D+00, 4.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.998043 15 O dxz 465 -0.740403 17 O dxz 413 -0.686797 15 O dxz 409 -0.678514 15 O dyz 494 0.665913 18 O dxz 223 0.513589 9 C s 500 -0.512302 18 O dxz 471 0.470987 17 O dxz 415 0.460270 15 O dyz 442 -0.420324 16 N dxz Vector 498 Occ=0.000000D+00 E= 7.178797D+00 MO Center= 1.4D+00, -1.3D+00, 4.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.056043 5 C py 312 0.855462 12 N py 254 -0.799707 10 C py 77 -0.782201 3 O dxy 195 0.673413 8 C px 224 0.649214 9 C px 165 0.615503 7 C s 252 0.591417 10 C s 98 -0.585013 4 C px 350 -0.584805 13 O dyy Vector 499 Occ=0.000000D+00 E= 7.188738D+00 MO Center= 4.7D-01, -1.8D+00, 1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.824915 11 C s 97 -1.588900 4 C s 283 1.160868 11 C py 126 1.146204 5 C s 196 -1.005935 8 C py 252 -1.007804 10 C s 99 -0.998993 4 C py 77 0.984806 3 O dxy 296 -0.932250 11 C dxy 128 -0.911283 5 C py Vector 500 Occ=0.000000D+00 E= 7.204191D+00 MO Center= -1.6D+00, 2.5D+00, 7.8D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.762926 8 C s 493 1.297642 18 O dxy 128 -1.177460 5 C py 464 -1.097084 17 O dxy 281 -0.965954 11 C s 499 -0.964350 18 O dxy 470 0.846917 17 O dxy 224 0.828113 9 C px 455 -0.779804 17 O s 98 0.711332 4 C px Vector 501 Occ=0.000000D+00 E= 7.267210D+00 MO Center= -8.3D-01, 2.7D+00, 3.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.318319 16 N s 455 -2.014925 17 O s 238 1.157920 9 C dxy 195 1.145975 8 C px 223 -0.934390 9 C s 126 0.907590 5 C s 43 0.839268 2 N s 314 0.820400 12 N s 209 0.806314 8 C dxy 474 0.807335 17 O dzz Vector 502 Occ=0.000000D+00 E= 7.315889D+00 MO Center= 7.5D-01, -7.4D-01, 3.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.345883 2 N s 310 1.889001 12 N s 169 1.612025 7 C s 43 1.582995 2 N s 99 1.512264 4 C py 311 -1.515256 12 N px 41 1.492252 2 N py 281 -1.417568 11 C s 430 1.413265 16 N s 253 -1.276361 10 C px Vector 503 Occ=0.000000D+00 E= 7.351820D+00 MO Center= 1.3D-01, -1.6D+00, 9.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.489999 2 N s 310 -3.262399 12 N s 223 2.931145 9 C s 97 -2.851167 4 C s 99 2.854086 4 C py 253 2.228548 10 C px 41 1.994045 2 N py 43 1.978945 2 N s 252 1.809565 10 C s 195 -1.733635 8 C px Vector 504 Occ=0.000000D+00 E= 7.356851D+00 MO Center= -1.1D-01, 2.0D+00, 4.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 3.647895 12 N s 430 -3.444037 16 N s 426 -3.411925 16 N s 194 3.061882 8 C s 253 -2.705992 10 C px 281 -2.635681 11 C s 397 -2.206208 15 O s 428 2.094915 16 N py 196 1.720237 8 C py 195 -1.666267 8 C px Vector 505 Occ=0.000000D+00 E= 7.485710D+00 MO Center= 5.3D-01, 1.9D+00, 6.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.066322 15 O s 426 -4.742510 16 N s 225 -4.658931 9 C py 252 -4.444996 10 C s 196 3.574961 8 C py 398 -2.468015 15 O px 219 -2.417262 9 C s 223 2.318568 9 C s 240 -2.295720 9 C dyy 126 2.252712 5 C s Vector 506 Occ=0.000000D+00 E= 7.513189D+00 MO Center= 5.2D-01, 1.5D+00, 5.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 4.946523 15 O s 223 3.971399 9 C s 225 -3.899665 9 C py 126 3.634039 5 C s 281 3.301428 11 C s 253 3.156551 10 C px 194 -2.953865 8 C s 252 -2.854252 10 C s 196 2.783679 8 C py 219 -2.151019 9 C s Vector 507 Occ=0.000000D+00 E= 7.521646D+00 MO Center= -8.2D-01, -2.0D+00, -2.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.341435 2 N s 68 3.062638 3 O s 10 2.298164 1 O s 281 -2.263910 11 C s 368 1.953903 14 O s 484 -1.538170 18 O s 69 1.491805 3 O px 312 1.490240 12 N py 41 1.476891 2 N py 35 -1.373274 2 N s Vector 508 Occ=0.000000D+00 E= 7.528691D+00 MO Center= 1.4D+00, -4.0D-01, 5.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 3.358996 14 O s 314 2.288537 12 N s 484 -1.874024 18 O s 430 -1.730082 16 N s 10 -1.681420 1 O s 370 1.600734 14 O py 311 -1.555191 12 N px 253 -1.477155 10 C px 43 -1.448286 2 N s 281 -1.372609 11 C s Vector 509 Occ=0.000000D+00 E= 7.548423D+00 MO Center= 1.1D+00, 4.4D-01, 6.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 3.611117 13 O s 312 -3.291604 12 N py 254 3.250976 10 C py 455 -3.079476 17 O s 10 2.764537 1 O s 368 -2.706228 14 O s 225 2.078787 9 C py 196 -1.950370 8 C py 223 -1.651871 9 C s 98 1.575391 4 C px Vector 510 Occ=0.000000D+00 E= 7.573717D+00 MO Center= 1.9D-01, -7.5D-01, 1.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.264946 9 C s 281 -4.819500 11 C s 68 -3.776981 3 O s 312 3.475357 12 N py 339 -3.384856 13 O s 10 3.239131 1 O s 98 3.244752 4 C px 40 -2.963396 2 N px 254 -2.914135 10 C py 368 2.874954 14 O s Vector 511 Occ=0.000000D+00 E= 7.582844D+00 MO Center= -1.4D+00, 4.2D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.338031 5 C s 223 -4.708213 9 C s 484 -4.197533 18 O s 455 4.128281 17 O s 195 3.797951 8 C px 98 3.760127 4 C px 427 -3.665985 16 N px 281 -3.601549 11 C s 10 3.567188 1 O s 68 -3.168914 3 O s Vector 512 Occ=0.000000D+00 E= 7.666232D+00 MO Center= -2.5D-02, 2.6D+00, 5.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -2.891745 16 N s 484 -2.842056 18 O s 194 2.787876 8 C s 427 -2.295083 16 N px 126 2.124880 5 C s 196 1.852184 8 C py 238 1.856048 9 C dxy 223 -1.781010 9 C s 455 1.707354 17 O s 209 1.548153 8 C dxy Vector 513 Occ=0.000000D+00 E= 7.693540D+00 MO Center= 9.8D-01, 2.3D+00, 8.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.238978 9 C px 195 2.688968 8 C px 399 2.408588 15 O py 412 -2.368995 15 O dxy 401 -2.350563 15 O s 545 -2.239826 23 H s 194 1.950262 8 C s 551 -1.807769 23 H px 406 1.781972 15 O dxy 254 -1.739973 10 C py Vector 514 Occ=0.000000D+00 E= 8.769925D+00 MO Center= 6.9D-01, -4.7D-01, 2.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.435483 11 C s 252 3.633902 10 C s 248 3.456646 10 C s 97 3.432489 4 C s 219 2.944722 9 C s 314 -2.714238 12 N s 281 2.368026 11 C s 93 2.284894 4 C s 223 2.225022 9 C s 169 2.112830 7 C s Vector 515 Occ=0.000000D+00 E= 8.809960D+00 MO Center= 1.6D-01, 2.8D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.208665 9 C s 194 4.055262 8 C s 223 3.407007 9 C s 97 -3.077034 4 C s 190 2.937874 8 C s 277 -2.760449 11 C s 93 -2.601005 4 C s 430 -2.328636 16 N s 43 2.252517 2 N s 236 -2.097754 9 C dzz Vector 516 Occ=0.000000D+00 E= 8.939547D+00 MO Center= -1.9D-01, 9.3D-03, -4.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.531737 10 C s 165 5.179187 7 C s 194 -3.727409 8 C s 97 -3.176415 4 C s 248 3.177956 10 C s 190 -3.133339 8 C s 169 2.863170 7 C s 126 -2.775761 5 C s 161 2.777274 7 C s 430 2.686458 16 N s Vector 517 Occ=0.000000D+00 E= 8.972677D+00 MO Center= -7.2D-01, -7.5D-02, -1.3D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.896439 7 C s 126 -5.750917 5 C s 169 5.631039 7 C s 161 3.954338 7 C s 252 -3.649670 10 C s 130 -2.484958 5 C s 97 2.348969 4 C s 173 -2.334181 7 C dxx 182 -2.343660 7 C dyy 176 -2.331790 7 C dyy Vector 518 Occ=0.000000D+00 E= 9.011958D+00 MO Center= -1.2D+00, -6.8D-02, -1.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.668052 5 C s 122 4.234781 5 C s 169 4.196633 7 C s 161 3.426412 7 C s 140 -2.999062 5 C dxx 143 -2.949190 5 C dyy 145 -2.860257 5 C dzz 139 -2.753110 5 C dzz 134 -2.707718 5 C dxx 137 -2.697011 5 C dyy Vector 519 Occ=0.000000D+00 E= 9.038154D+00 MO Center= -4.3D-02, 2.1D-01, 7.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.435680 8 C s 223 -7.022976 9 C s 97 -4.501663 4 C s 281 3.583620 11 C s 190 2.941684 8 C s 252 2.651999 10 C s 93 -2.634816 4 C s 219 -2.629037 9 C s 126 -2.337795 5 C s 277 2.177649 11 C s Vector 520 Occ=0.000000D+00 E= 9.137664D+00 MO Center= 3.5D-01, -5.9D-01, 1.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.934760 11 C s 97 7.377046 4 C s 252 6.921332 10 C s 223 -5.423091 9 C s 126 -5.040654 5 C s 194 4.592675 8 C s 277 -3.092756 11 C s 93 2.424333 4 C s 248 2.258542 10 C s 300 1.857828 11 C dzz Vector 521 Occ=0.000000D+00 E= 1.283878D+01 MO Center= 7.2D-01, -1.2D+00, 2.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 -5.319122 12 N s 39 5.233001 2 N s 35 4.654780 2 N s 306 -4.676029 12 N s 318 2.250016 12 N dxx 323 2.252476 12 N dzz 52 -2.234917 2 N dzz 47 -2.223347 2 N dxx 50 -2.232877 2 N dyy 321 2.229087 12 N dyy Vector 522 Occ=0.000000D+00 E= 1.285193D+01 MO Center= 7.0D-01, -5.5D-01, 3.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.445797 12 N s 306 4.687383 12 N s 39 4.480044 2 N s 35 3.872161 2 N s 426 -3.245356 16 N s 422 -2.793811 16 N s 318 -2.269635 12 N dxx 323 -2.272597 12 N dzz 321 -2.252055 12 N dyy 327 -1.928707 12 N dyy Vector 523 Occ=0.000000D+00 E= 1.287977D+01 MO Center= -1.3D+00, 1.2D+00, -9.0D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.415657 16 N s 422 5.802205 16 N s 39 3.744441 2 N s 439 -2.864966 16 N dzz 35 2.848219 2 N s 434 -2.853413 16 N dxx 437 -2.861304 16 N dyy 440 -2.488470 16 N dxx 445 -2.499110 16 N dzz 443 -2.456593 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.792828D+01 MO Center= 8.8D-01, -7.9D-01, 4.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -5.055471 12 N s 43 4.880146 2 N s 364 -3.472276 14 O s 339 -3.381697 13 O s 335 -3.355299 13 O s 64 3.334546 3 O s 6 3.263775 1 O s 343 3.267952 13 O s 368 -3.277852 14 O s 10 3.234933 1 O s Vector 525 Occ=0.000000D+00 E= 1.795274D+01 MO Center= -6.2D-01, 2.2D+00, 3.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.230629 16 N s 451 4.975654 17 O s 455 4.908880 17 O s 459 -4.274972 17 O s 480 3.969764 18 O s 484 3.814212 18 O s 314 -3.722991 12 N s 488 -3.545969 18 O s 223 -2.622869 9 C s 397 -2.546986 15 O s Vector 526 Occ=0.000000D+00 E= 1.796504D+01 MO Center= 5.0D-01, -1.8D+00, 1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.136003 2 N s 314 5.587812 12 N s 64 4.093633 3 O s 68 4.037721 3 O s 6 3.986164 1 O s 10 3.983957 1 O s 14 -3.877423 1 O s 335 3.522012 13 O s 339 3.513692 13 O s 72 -3.493026 3 O s Vector 527 Occ=0.000000D+00 E= 1.802996D+01 MO Center= 1.3D-01, 1.9D+00, 5.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.489977 15 O s 393 5.728063 15 O s 430 5.289308 16 N s 488 -4.599909 18 O s 484 4.310610 18 O s 480 4.020054 18 O s 223 3.741441 9 C s 314 3.035550 12 N s 252 -2.687030 10 C s 405 -2.604487 15 O dxx Vector 528 Occ=0.000000D+00 E= 1.814372D+01 MO Center= 1.1D+00, -1.5D+00, 3.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.765963 1 O s 343 -5.562843 13 O s 372 5.469248 14 O s 72 -4.937035 3 O s 316 4.488761 12 N py 10 -4.370963 1 O s 368 -4.331220 14 O s 339 4.309430 13 O s 68 3.928940 3 O s 335 3.791982 13 O s Vector 529 Occ=0.000000D+00 E= 1.815507D+01 MO Center= 4.9D-01, -1.3D+00, 2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -5.859319 3 O s 14 5.634500 1 O s 343 5.441746 13 O s 372 -5.336260 14 O s 316 -4.790626 12 N py 68 4.459481 3 O s 10 -4.313015 1 O s 44 -4.155095 2 N px 339 -4.033316 13 O s 368 3.972969 14 O s Vector 530 Occ=0.000000D+00 E= 1.818426D+01 MO Center= -1.2D+00, 2.3D+00, 1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.013327 17 O s 488 -6.707657 18 O s 455 -6.179039 17 O s 484 5.339720 18 O s 451 -4.872174 17 O s 480 4.276021 18 O s 431 -4.236410 16 N px 432 -3.653316 16 N py 397 -2.770449 15 O s 72 -2.623957 3 O s Vector 531 Occ=0.000000D+00 E= 3.554520D+01 MO Center= -1.1D+00, -7.0D-02, -2.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.670064 7 C s 169 5.773160 7 C s 161 5.278432 7 C s 157 -4.293700 7 C s 126 3.318616 5 C s 184 -2.948331 7 C dzz 182 -2.845243 7 C dyy 133 2.758842 5 C pz 179 -2.762946 7 C dxx 178 -2.654445 7 C dzz Vector 532 Occ=0.000000D+00 E= 3.569888D+01 MO Center= 3.7D-01, -3.5D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.473034 11 C s 194 4.163337 8 C s 97 4.043968 4 C s 252 3.835160 10 C s 126 3.720434 5 C s 169 3.279166 7 C s 219 3.030819 9 C s 273 -2.685599 11 C s 281 2.617608 11 C s 314 -2.187625 12 N s Vector 533 Occ=0.000000D+00 E= 3.615513D+01 MO Center= 3.9D-01, -2.5D-02, 2.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.174363 9 C s 277 -3.964448 11 C s 223 3.271137 9 C s 281 -3.261927 11 C s 215 -2.874567 9 C s 194 2.851191 8 C s 273 2.731975 11 C s 97 -2.416526 4 C s 190 2.218225 8 C s 237 -2.094096 9 C dxx Vector 534 Occ=0.000000D+00 E= 3.625135D+01 MO Center= -7.2D-03, 3.0D-01, -8.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.994451 10 C s 194 -6.064529 8 C s 126 4.170180 5 C s 165 -3.893596 7 C s 281 -3.438159 11 C s 190 -3.190447 8 C s 248 3.129486 10 C s 314 -3.111334 12 N s 186 2.814190 8 C s 244 -2.771451 10 C s Vector 535 Occ=0.000000D+00 E= 3.634840D+01 MO Center= -1.4D-01, -4.1D-01, -5.0D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.146998 4 C s 223 5.285919 9 C s 194 -4.835724 8 C s 252 -3.894035 10 C s 93 3.724721 4 C s 281 -3.329954 11 C s 89 -3.258034 4 C s 43 -3.058141 2 N s 114 -2.838142 4 C dyy 116 -2.347090 4 C dzz Vector 536 Occ=0.000000D+00 E= 3.669129D+01 MO Center= -1.7D-01, -9.8D-02, -2.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.256985 5 C s 252 -5.126837 10 C s 122 4.356072 5 C s 223 4.131810 9 C s 281 3.870485 11 C s 248 -3.818674 10 C s 165 -3.454529 7 C s 118 -3.370414 5 C s 97 -3.341442 4 C s 194 -3.226145 8 C s Vector 537 Occ=0.000000D+00 E= 3.684758D+01 MO Center= -2.6D-01, -6.7D-02, -1.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.432631 5 C s 97 4.059451 4 C s 194 3.842056 8 C s 165 -3.420167 7 C s 223 -3.160930 9 C s 93 3.132997 4 C s 281 -3.022276 11 C s 190 2.999422 8 C s 219 -2.816034 9 C s 43 -2.586237 2 N s Vector 538 Occ=0.000000D+00 E= 5.106903D+01 MO Center= 8.6D-03, -1.4D+00, 2.9D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.642299 2 N s 310 -4.676871 12 N s 35 4.178547 2 N s 31 -3.492349 2 N s 306 -2.995151 12 N s 302 2.482049 12 N s 426 -2.407338 16 N s 58 -2.188325 2 N dzz 56 -2.157608 2 N dyy 53 -2.136102 2 N dxx Vector 539 Occ=0.000000D+00 E= 5.113231D+01 MO Center= 7.0D-01, 7.1D-01, 4.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.314331 12 N s 426 -5.850201 16 N s 306 3.837752 12 N s 422 -3.408614 16 N s 302 -3.224134 12 N s 418 2.937767 16 N s 39 2.130221 2 N s 329 -2.047892 12 N dzz 324 -2.022788 12 N dxx 327 -1.967496 12 N dyy Vector 540 Occ=0.000000D+00 E= 5.140066D+01 MO Center= -6.0D-01, 1.5D-01, 8.3D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.827318 16 N s 39 5.749391 2 N s 310 3.759466 12 N s 422 3.602876 16 N s 418 -3.142530 16 N s 35 3.008223 2 N s 31 -2.619937 2 N s 306 2.351807 12 N s 440 -2.090085 16 N dxx 445 -2.095706 16 N dzz Vector 541 Occ=0.000000D+00 E= 6.772043D+01 MO Center= 1.2D+00, -1.4D+00, 4.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.919495 12 N s 43 -6.122287 2 N s 368 4.035505 14 O s 343 -3.952494 13 O s 339 3.685577 13 O s 10 -3.571299 1 O s 372 -3.407246 14 O s 68 -3.315535 3 O s 72 3.314895 3 O s 14 3.171504 1 O s Vector 542 Occ=0.000000D+00 E= 6.784376D+01 MO Center= -8.8D-02, 8.9D-01, 2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.296539 16 N s 314 -5.663151 12 N s 43 -4.087744 2 N s 455 3.929873 17 O s 459 -3.790558 17 O s 484 3.143462 18 O s 343 3.054876 13 O s 488 -3.006944 18 O s 339 -2.974967 13 O s 68 -2.754302 3 O s Vector 543 Occ=0.000000D+00 E= 6.789966D+01 MO Center= -4.5D-01, 3.7D-03, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.739896 2 N s 430 6.763371 16 N s 314 4.169897 12 N s 459 -3.721999 17 O s 14 -3.693178 1 O s 455 3.681033 17 O s 10 3.564094 1 O s 484 2.954995 18 O s 68 2.934673 3 O s 488 -2.868856 18 O s Vector 544 Occ=0.000000D+00 E= 6.824009D+01 MO Center= -2.9D-01, 2.1D+00, 3.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -6.635922 18 O s 397 6.410340 15 O s 484 5.339447 18 O s 430 4.627232 16 N s 223 4.404910 9 C s 393 3.716720 15 O s 389 -3.281856 15 O s 431 -3.200784 16 N px 480 3.158952 18 O s 252 -2.990104 10 C s Vector 545 Occ=0.000000D+00 E= 6.848514D+01 MO Center= 1.9D+00, -8.8D-01, 6.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 7.445405 13 O s 372 -7.346548 14 O s 316 -6.244580 12 N py 368 5.248870 14 O s 339 -5.215247 13 O s 14 -5.066892 1 O s 72 3.965741 3 O s 10 3.521000 1 O s 335 -3.034510 13 O s 364 3.002891 14 O s Vector 546 Occ=0.000000D+00 E= 6.855631D+01 MO Center= -2.2D-01, -2.2D+00, -6.5D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -7.980633 3 O s 14 7.812133 1 O s 44 -5.685748 2 N px 68 5.637119 3 O s 10 -5.413674 1 O s 343 4.983946 13 O s 372 -4.878204 14 O s 316 -4.527261 12 N py 339 -3.385545 13 O s 368 3.298920 14 O s Vector 547 Occ=0.000000D+00 E= 6.879419D+01 MO Center= -8.2D-01, 2.5D+00, 3.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.117804 17 O s 488 -6.651065 18 O s 455 -6.588015 17 O s 484 4.773607 18 O s 397 -4.668875 15 O s 431 -4.495455 16 N px 432 -4.221957 16 N py 451 -3.372721 17 O s 447 3.016664 17 O s 433 -2.813047 16 N pz center of mass -------------- x = 0.04576866 y = 0.00857753 z = 0.05185856 moments of inertia (a.u.) ------------------ 4060.201325732382 5.897500959190 -1056.657408545150 5.897500959190 3651.587786324573 -339.020887427209 -1056.657408545150 -339.020887427209 6385.837907971633 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 -0.300383 -0.916094 -0.916094 1.531805 1 0 1 0 0.298018 -0.592552 -0.592552 1.483122 1 0 0 1 -0.600758 -0.135321 -0.135321 -0.330117 2 2 0 0 -106.851652 -812.373836 -812.373836 1517.896021 2 1 1 0 0.707185 2.843729 2.843729 -4.980272 2 1 0 1 -10.125326 -279.758093 -279.758093 549.390860 2 0 2 0 -107.482172 -916.567598 -916.567598 1725.653023 2 0 1 1 -2.427430 -87.405178 -87.405178 172.382926 2 0 0 2 -75.616672 -223.547343 -223.547343 371.478013 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.007709 -6.938745 -0.149886 0.000011 -0.000070 -0.000012 2 N -2.149338 -4.992009 -0.787464 0.000030 0.000110 -0.000006 3 O -4.319139 -5.037120 -1.689604 -0.000008 -0.000012 0.000020 4 C -0.977023 -2.582299 -0.492651 -0.000098 -0.000091 -0.000091 5 C -2.382655 -0.286243 -1.402261 0.000089 0.000130 -0.000076 6 H -4.358651 -0.437589 -0.851774 -0.000005 -0.000028 0.000002 7 C -2.306717 -0.068261 -4.320087 -0.000083 -0.000035 0.000119 8 C -1.287644 2.039233 -0.151117 0.000063 -0.000089 0.000007 9 C 1.195797 2.150895 0.836165 -0.000089 0.000042 0.000013 10 C 2.609516 -0.140900 0.957115 -0.000140 -0.000064 -0.000088 11 C 1.387538 -2.464612 0.486881 0.000033 0.000066 0.000183 12 N 5.182640 -0.226960 1.760172 0.000088 -0.000045 0.000029 13 O 6.408991 1.754112 1.919165 0.000024 0.000044 0.000010 14 O 6.121665 -2.333895 2.230250 0.000021 -0.000010 -0.000003 15 O 2.117491 4.277568 1.736314 -0.000011 0.000021 -0.000003 16 N -2.813456 4.152536 -0.093815 -0.000017 0.000076 -0.000005 17 O -1.977990 6.247786 0.830552 0.000023 0.000014 -0.000009 18 O -5.000789 4.054660 -0.942963 -0.000024 -0.000040 0.000010 19 H -3.180614 -1.722579 -5.175358 0.000020 0.000004 -0.000009 20 H -0.358151 0.070647 -4.978100 0.000011 0.000000 -0.000023 21 H -3.335971 1.606022 -4.928709 0.000017 0.000009 -0.000017 22 H 2.378423 -4.181303 0.949709 0.000012 -0.000003 -0.000041 23 H 0.674824 5.531153 1.546974 0.000033 -0.000029 -0.000010 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.10 | 184.57 | ---------------------------------------- | WALL | 0.10 | 184.84 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 18 -961.31336379 -2.9D-07 0.00014 0.00002 0.00139 0.00640 24701.2 ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.24099 0.00006 2 Stretch 2 3 1.24373 -0.00000 3 Stretch 2 4 1.42662 -0.00004 4 Stretch 4 5 1.50375 0.00001 5 Stretch 4 11 1.35582 0.00005 6 Stretch 5 6 1.08842 0.00001 7 Stretch 5 7 1.54887 -0.00007 8 Stretch 5 8 1.51277 -0.00003 9 Stretch 7 19 1.08861 -0.00001 10 Stretch 7 20 1.09082 0.00002 11 Stretch 7 21 1.08874 0.00000 12 Stretch 8 9 1.41545 -0.00005 13 Stretch 8 16 1.37966 0.00005 14 Stretch 9 10 1.42638 0.00004 15 Stretch 9 15 1.31578 -0.00000 16 Stretch 10 11 1.41142 -0.00006 17 Stretch 10 12 1.42714 0.00014 18 Stretch 11 22 1.07712 -0.00000 19 Stretch 12 13 1.23581 0.00005 20 Stretch 12 14 1.24575 0.00002 21 Stretch 15 23 1.01632 -0.00004 22 Stretch 16 17 1.28999 0.00002 23 Stretch 16 18 1.24273 0.00002 24 Bend 1 2 3 122.53713 -0.00002 25 Bend 1 2 4 120.03802 0.00002 26 Bend 2 4 5 118.17171 0.00001 27 Bend 2 4 11 118.95898 0.00001 28 Bend 3 2 4 117.42477 -0.00000 29 Bend 4 5 6 109.27412 -0.00001 30 Bend 4 5 7 111.49634 -0.00001 31 Bend 4 5 8 109.13006 0.00001 32 Bend 4 11 10 122.02182 -0.00001 33 Bend 4 11 22 119.83245 0.00000 34 Bend 5 4 11 122.80433 -0.00002 35 Bend 5 7 19 110.09299 0.00001 36 Bend 5 7 20 110.35055 0.00001 37 Bend 5 7 21 110.03057 0.00001 38 Bend 5 8 9 123.44502 0.00001 39 Bend 5 8 16 116.41190 -0.00001 40 Bend 6 5 7 107.29022 -0.00000 41 Bend 6 5 8 108.10222 0.00000 42 Bend 7 5 8 111.45537 0.00000 43 Bend 8 9 10 117.90598 0.00000 44 Bend 8 9 15 120.89648 0.00001 45 Bend 8 16 17 120.29492 0.00000 46 Bend 8 16 18 120.22262 -0.00002 47 Bend 9 8 16 120.09333 0.00000 48 Bend 9 10 11 119.50776 0.00001 49 Bend 9 10 12 122.74501 -0.00001 50 Bend 9 15 23 104.13048 -0.00001 51 Bend 10 9 15 121.10101 -0.00001 52 Bend 10 11 22 118.14188 0.00001 53 Bend 10 12 13 119.61878 -0.00001 54 Bend 10 12 14 117.94326 0.00001 55 Bend 11 10 12 117.50452 0.00000 56 Bend 13 12 14 122.42288 -0.00001 57 Bend 17 16 18 119.48172 0.00002 58 Bend 19 7 20 108.84679 -0.00001 59 Bend 19 7 21 108.59727 -0.00000 60 Bend 20 7 21 108.88223 -0.00001 61 Torsion 1 2 4 5 177.20509 -0.00001 62 Torsion 1 2 4 11 0.05329 -0.00001 63 Torsion 2 4 5 6 42.84573 -0.00000 64 Torsion 2 4 5 7 -75.58646 0.00001 65 Torsion 2 4 5 8 160.86045 0.00001 66 Torsion 2 4 11 10 -176.55593 -0.00001 67 Torsion 2 4 11 22 2.71676 0.00001 68 Torsion 3 2 4 5 -2.89407 -0.00001 69 Torsion 3 2 4 11 179.95413 -0.00001 70 Torsion 4 5 7 19 60.33710 -0.00001 71 Torsion 4 5 7 20 -59.83225 -0.00001 72 Torsion 4 5 7 21 179.99439 -0.00000 73 Torsion 4 5 8 9 23.25445 0.00000 74 Torsion 4 5 8 16 -159.31463 -0.00000 75 Torsion 4 11 10 9 11.40390 0.00001 76 Torsion 4 11 10 12 -174.09947 0.00001 77 Torsion 5 4 11 10 6.43136 -0.00001 78 Torsion 5 4 11 22 -174.29596 0.00001 79 Torsion 5 8 9 10 -8.62325 -0.00000 80 Torsion 5 8 9 15 174.91055 -0.00001 81 Torsion 5 8 16 17 -176.69478 0.00001 82 Torsion 5 8 16 18 2.99167 0.00002 83 Torsion 6 5 4 11 -140.11927 0.00000 84 Torsion 6 5 7 19 -59.27648 0.00000 85 Torsion 6 5 7 20 -179.44582 0.00001 86 Torsion 6 5 7 21 60.38082 0.00001 87 Torsion 6 5 8 9 142.00287 0.00000 88 Torsion 6 5 8 16 -40.56621 -0.00000 89 Torsion 7 5 4 11 101.44854 0.00001 90 Torsion 7 5 8 9 -100.32293 0.00000 91 Torsion 7 5 8 16 77.10799 -0.00000 92 Torsion 8 5 4 11 -22.10455 0.00001 93 Torsion 8 5 7 19 -177.43962 -0.00000 94 Torsion 8 5 7 20 62.39103 0.00000 95 Torsion 8 5 7 21 -57.78233 0.00001 96 Torsion 8 9 10 11 -10.03114 -0.00001 97 Torsion 8 9 10 12 175.77348 -0.00001 98 Torsion 8 9 15 23 1.30420 -0.00000 99 Torsion 9 8 16 17 0.82763 0.00001 100 Torsion 9 8 16 18 -179.48592 0.00001 101 Torsion 9 10 11 22 -167.88058 -0.00001 102 Torsion 9 10 12 13 -13.78880 0.00001 103 Torsion 9 10 12 14 167.58959 0.00001 104 Torsion 10 9 8 16 174.03619 0.00000 105 Torsion 10 9 15 23 -175.04852 -0.00001 106 Torsion 11 10 9 15 166.42746 0.00000 107 Torsion 11 10 12 13 171.90627 0.00000 108 Torsion 11 10 12 14 -6.71534 0.00000 109 Torsion 12 10 9 15 -7.76792 -0.00000 110 Torsion 12 10 11 22 6.61605 -0.00001 111 Torsion 15 9 8 16 -2.43000 -0.00001 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94112E-07 Largest S eigenvalue : 5.55365E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.94D-07 9.95D-07 1.18D-06 1.68D-06 3.89D-06 5.55D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 24712.4 Time prior to 1st pass: 24712.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.3133625404 -2.23D+03 1.13D-05 1.63D-05 24804.5 d= 0,ls=0.0,diis 2 -961.3133645097 -1.97D-06 3.71D-06 1.12D-06 24897.7 d= 0,ls=0.0,diis 3 -961.3133641134 3.96D-07 2.65D-06 5.22D-06 24989.2 Total DFT energy = -961.313364113433 One electron energy = -3851.829782611374 Coulomb energy = 1742.926680625900 Exchange-Corr. energy = -121.239426942868 Nuclear repulsion energy = 1268.829164814909 Numeric. integr. density = 126.000001999561 Total iterative time = 276.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.906055D+01 MO Center= 1.1D+00, 2.3D+00, 9.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552722 15 O s 389 0.463102 15 O s 397 0.048054 15 O s 223 0.029964 9 C s Vector 2 Occ=2.000000D+00 E=-1.904072D+01 MO Center= -2.3D+00, -2.7D+00, -8.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552702 3 O s 60 0.463230 3 O s 72 -0.059106 3 O s 68 0.045809 3 O s 43 0.039459 2 N s 44 -0.030227 2 N px Vector 3 Occ=2.000000D+00 E=-1.903972D+01 MO Center= -1.0D+00, 3.3D+00, 4.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552718 17 O s 447 0.463194 17 O s 459 -0.060559 17 O s 455 0.047738 17 O s 430 0.045279 16 N s Vector 4 Occ=2.000000D+00 E=-1.903742D+01 MO Center= -5.3D-01, -3.7D+00, -7.8D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552702 1 O s 2 0.463232 1 O s 14 -0.060829 1 O s 10 0.045981 1 O s 43 0.045700 2 N s Vector 5 Occ=2.000000D+00 E=-1.903671D+01 MO Center= -2.6D+00, 2.1D+00, -5.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552707 18 O s 476 0.463214 18 O s 488 -0.060143 18 O s 484 0.046835 18 O s 430 0.043697 16 N s 431 -0.028896 16 N px Vector 6 Occ=2.000000D+00 E=-1.903382D+01 MO Center= 3.4D+00, 9.3D-01, 1.0D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552695 13 O s 331 0.463241 13 O s 343 -0.059925 13 O s 339 0.045129 13 O s 314 0.042361 12 N s 316 0.033028 12 N py Vector 7 Occ=2.000000D+00 E=-1.903169D+01 MO Center= 3.2D+00, -1.2D+00, 1.2D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552698 14 O s 360 0.463240 14 O s 372 -0.057134 14 O s 368 0.045222 14 O s 314 0.041894 12 N s 316 -0.030258 12 N py Vector 8 Occ=2.000000D+00 E=-1.443414D+01 MO Center= -1.1D+00, -2.6D+00, -4.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559278 2 N s 31 0.457657 2 N s 39 0.054306 2 N s Vector 9 Occ=2.000000D+00 E=-1.443276D+01 MO Center= 2.7D+00, -1.2D-01, 9.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559282 12 N s 302 0.457662 12 N s 310 0.052101 12 N s Vector 10 Occ=2.000000D+00 E=-1.442934D+01 MO Center= -1.5D+00, 2.2D+00, -5.0D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559285 16 N s 418 0.457626 16 N s 426 0.054977 16 N s Vector 11 Occ=2.000000D+00 E=-1.018307D+01 MO Center= 6.3D-01, 1.1D+00, 4.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565316 9 C s 215 0.452709 9 C s 219 0.038553 9 C s 223 0.033174 9 C s Vector 12 Occ=2.000000D+00 E=-1.012282D+01 MO Center= 1.4D+00, -7.5D-02, 5.1D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.565161 10 C s 244 0.452384 10 C s 252 0.059773 10 C s 248 0.033619 10 C s 314 -0.030955 12 N s Vector 13 Occ=2.000000D+00 E=-1.012209D+01 MO Center= -6.8D-01, 1.1D+00, -8.0D-02, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565209 8 C s 186 0.452418 8 C s 194 0.059346 8 C s 190 0.031351 8 C s Vector 14 Occ=2.000000D+00 E=-1.011966D+01 MO Center= -5.2D-01, -1.4D+00, -2.6D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565054 4 C s 89 0.452306 4 C s 97 0.063628 4 C s 43 -0.032292 2 N s 93 0.031474 4 C s Vector 15 Occ=2.000000D+00 E=-1.010470D+01 MO Center= 7.3D-01, -1.3D+00, 2.6D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564914 11 C s 273 0.452418 11 C s 277 0.041109 11 C s 281 0.031746 11 C s Vector 16 Occ=2.000000D+00 E=-1.010365D+01 MO Center= -1.3D+00, -1.5D-01, -7.4D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565304 5 C s 118 0.452491 5 C s 126 0.038639 5 C s 122 0.036867 5 C s 165 -0.025564 7 C s Vector 17 Occ=2.000000D+00 E=-1.006744D+01 MO Center= -1.2D+00, -3.6D-02, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565200 7 C s 157 0.452924 7 C s 165 0.064589 7 C s 161 0.031089 7 C s 169 0.028156 7 C s Vector 18 Occ=2.000000D+00 E=-1.103660D+00 MO Center= -1.3D+00, -2.9D+00, -4.5D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.393026 2 N s 64 0.264926 3 O s 6 0.261551 1 O s 10 0.157958 1 O s 39 0.156738 2 N s 68 0.155852 3 O s 31 -0.139797 2 N s 43 0.106341 2 N s 30 -0.092527 2 N s 60 -0.090996 3 O s Vector 19 Occ=2.000000D+00 E=-1.100526D+00 MO Center= 3.0D+00, -1.0D-01, 1.0D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.391934 12 N s 335 0.268128 13 O s 364 0.255151 14 O s 310 0.163736 12 N s 339 0.156014 13 O s 368 0.151623 14 O s 302 -0.139799 12 N s 314 0.099601 12 N s 301 -0.092539 12 N s 331 -0.092005 13 O s Vector 20 Occ=2.000000D+00 E=-1.094265D+00 MO Center= -1.6D+00, 2.4D+00, -5.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.387587 16 N s 480 0.274863 18 O s 451 0.243649 17 O s 484 0.170772 18 O s 426 0.165891 16 N s 455 0.141254 17 O s 418 -0.137811 16 N s 430 0.116002 16 N s 476 -0.094902 18 O s 417 -0.091079 16 N s Vector 21 Occ=2.000000D+00 E=-9.854617D-01 MO Center= 7.6D-01, 2.1D+00, 7.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.476821 15 O s 397 0.333194 15 O s 389 -0.162485 15 O s 219 0.159587 9 C s 223 0.150297 9 C s 388 -0.105233 15 O s 480 -0.102438 18 O s 252 -0.095903 10 C s 225 -0.094867 9 C py 484 -0.077521 18 O s Vector 22 Occ=2.000000D+00 E=-9.283793D-01 MO Center= -1.3D+00, -3.0D+00, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.357162 1 O s 64 -0.355492 3 O s 10 0.269729 1 O s 68 -0.268191 3 O s 36 0.165558 2 N px 2 -0.122449 1 O s 60 0.121720 3 O s 32 0.115492 2 N px 37 -0.096126 2 N py 1 -0.079295 1 O s Vector 23 Occ=2.000000D+00 E=-9.235071D-01 MO Center= 3.0D+00, -1.1D-01, 1.0D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 364 -0.355381 14 O s 335 0.350128 13 O s 368 -0.263139 14 O s 339 0.256428 13 O s 308 0.204190 12 N py 304 0.142853 12 N py 360 0.121588 14 O s 331 -0.119552 13 O s 359 0.078739 14 O s 330 -0.077443 13 O s Vector 24 Occ=2.000000D+00 E=-9.148802D-01 MO Center= -1.4D+00, 2.5D+00, 8.2D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.376278 17 O s 480 -0.319845 18 O s 455 0.283637 17 O s 484 -0.247342 18 O s 423 0.138639 16 N px 447 -0.128246 17 O s 393 -0.118963 15 O s 476 0.109598 18 O s 424 0.101366 16 N py 419 0.096048 16 N px Vector 25 Occ=2.000000D+00 E=-7.903875D-01 MO Center= -5.9D-02, -1.9D-01, -3.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.221698 4 C s 248 0.196491 10 C s 277 0.197471 11 C s 190 0.195321 8 C s 122 0.175254 5 C s 219 0.133747 9 C s 393 -0.102568 15 O s 89 -0.081602 4 C s 252 0.078599 10 C s 397 -0.078442 15 O s Vector 26 Occ=2.000000D+00 E=-7.339032D-01 MO Center= -1.5D-01, 7.0D-01, 9.2D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.261303 8 C s 248 -0.199211 10 C s 430 -0.170182 16 N s 277 -0.163281 11 C s 422 0.141922 16 N s 480 -0.137549 18 O s 451 -0.135000 17 O s 424 -0.124877 16 N py 484 -0.117739 18 O s 194 0.113254 8 C s Vector 27 Occ=2.000000D+00 E=-7.211258D-01 MO Center= 1.5D-01, -7.1D-01, 2.9D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.253358 4 C s 248 -0.211484 10 C s 43 -0.155993 2 N s 219 -0.148048 9 C s 314 0.126535 12 N s 37 0.123761 2 N py 252 -0.122743 10 C s 35 0.119200 2 N s 64 -0.118644 3 O s 6 -0.109205 1 O s Vector 28 Occ=2.000000D+00 E=-6.524599D-01 MO Center= -1.0D+00, -1.2D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.292748 7 C s 122 0.241064 5 C s 422 -0.136087 16 N s 169 0.124789 7 C s 43 0.120433 2 N s 430 0.116492 16 N s 35 -0.114048 2 N s 451 0.109820 17 O s 157 -0.106755 7 C s 6 0.099211 1 O s Vector 29 Occ=2.000000D+00 E=-6.196078D-01 MO Center= 8.0D-01, -1.3D-01, 3.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.221831 12 N s 219 -0.173915 9 C s 307 -0.149230 12 N px 335 -0.145508 13 O s 364 -0.145667 14 O s 249 0.144139 10 C px 277 -0.142716 11 C s 368 -0.134188 14 O s 35 0.133307 2 N s 339 -0.128818 13 O s Vector 30 Occ=2.000000D+00 E=-5.963305D-01 MO Center= 2.0D-01, -2.5D-01, 1.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 -0.284361 11 C s 219 0.279686 9 C s 35 0.168430 2 N s 250 0.124687 10 C py 64 -0.123903 3 O s 393 -0.115426 15 O s 68 -0.112826 3 O s 273 0.103059 11 C s 223 0.096356 9 C s 94 -0.095035 4 C px Vector 31 Occ=2.000000D+00 E=-5.517859D-01 MO Center= -7.5D-01, 1.3D-01, -1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.306375 7 C s 122 -0.207274 5 C s 422 0.115248 16 N s 157 -0.107592 7 C s 165 0.100122 7 C s 219 0.098067 9 C s 306 -0.098416 12 N s 126 -0.093860 5 C s 125 -0.093179 5 C pz 455 -0.093193 17 O s Vector 32 Occ=2.000000D+00 E=-5.105565D-01 MO Center= -3.4D-01, 1.4D+00, 1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.201675 16 N s 480 -0.171252 18 O s 484 -0.168126 18 O s 395 -0.149982 15 O py 190 -0.146350 8 C s 220 0.145474 9 C px 194 -0.127540 8 C s 455 -0.125523 17 O s 426 0.124433 16 N s 122 0.115358 5 C s Vector 33 Occ=2.000000D+00 E=-4.784872D-01 MO Center= 6.8D-01, -5.8D-01, 2.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.219367 12 N s 35 -0.182974 2 N s 339 -0.182583 13 O s 248 -0.178290 10 C s 335 -0.171893 13 O s 68 0.170988 3 O s 64 0.158750 3 O s 368 -0.155723 14 O s 364 -0.147652 14 O s 93 0.142300 4 C s Vector 34 Occ=2.000000D+00 E=-4.522206D-01 MO Center= -3.2D-01, -2.8D-01, 6.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.158461 3 O s 64 0.136988 3 O s 451 0.136485 17 O s 455 0.137098 17 O s 10 0.128989 1 O s 169 -0.129129 7 C s 35 -0.124249 2 N s 484 0.124810 18 O s 368 0.123680 14 O s 422 -0.118362 16 N s Vector 35 Occ=2.000000D+00 E=-4.409346D-01 MO Center= -6.1D-02, -2.4D-01, 1.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 395 0.182951 15 O py 10 0.179368 1 O s 6 0.166090 1 O s 399 0.128676 15 O py 391 0.125945 15 O py 37 0.124619 2 N py 277 -0.124224 11 C s 451 -0.123673 17 O s 455 -0.112477 17 O s 248 0.108417 10 C s Vector 36 Occ=2.000000D+00 E=-4.332192D-01 MO Center= 6.4D-01, 7.4D-01, 3.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 0.142400 13 O s 424 0.134519 16 N py 221 0.133063 9 C py 335 0.128413 13 O s 430 0.126303 16 N s 455 -0.122941 17 O s 250 -0.119191 10 C py 220 -0.110551 9 C px 278 0.106292 11 C px 451 -0.105082 17 O s Vector 37 Occ=2.000000D+00 E=-4.217900D-01 MO Center= -2.3D-01, -1.2D-01, 2.9D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.239993 7 C s 425 -0.175907 16 N pz 130 -0.151137 5 C s 38 -0.147828 2 N pz 126 0.144128 5 C s 309 -0.135014 12 N pz 43 0.128087 2 N s 133 0.123972 5 C pz 430 0.117938 16 N s 421 -0.115414 16 N pz Vector 38 Occ=2.000000D+00 E=-4.172273D-01 MO Center= -1.2D+00, -9.6D-01, -3.1D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.249811 2 N pz 34 0.164006 2 N pz 42 0.158690 2 N pz 425 -0.153610 16 N pz 9 0.128075 1 O pz 67 0.106149 3 O pz 421 -0.100855 16 N pz 429 -0.099432 16 N pz 13 0.095743 1 O pz 65 -0.092555 3 O px Vector 39 Occ=2.000000D+00 E=-4.123153D-01 MO Center= 2.0D+00, -3.2D-01, 7.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.199346 12 N px 309 -0.184488 12 N pz 303 0.132051 12 N px 313 -0.132376 12 N pz 367 -0.125438 14 O pz 368 -0.123602 14 O s 305 -0.120720 12 N pz 364 -0.106317 14 O s 338 -0.103894 13 O pz 366 0.096559 14 O py Vector 40 Occ=2.000000D+00 E=-4.107117D-01 MO Center= 7.2D-01, -4.5D-02, 3.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 0.201737 12 N pz 425 -0.165750 16 N pz 368 -0.133995 14 O s 305 0.132418 12 N pz 313 0.121907 12 N pz 364 -0.113564 14 O s 429 -0.109963 16 N pz 421 -0.108841 16 N pz 169 0.107723 7 C s 126 0.105433 5 C s Vector 41 Occ=2.000000D+00 E=-4.056130D-01 MO Center= -1.3D+00, -1.9D-01, -3.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 0.182968 18 O s 423 0.177140 16 N px 36 -0.161939 2 N px 480 0.153878 18 O s 68 -0.150921 3 O s 64 -0.123673 3 O s 481 -0.118314 18 O px 419 0.117123 16 N px 93 0.114697 4 C s 32 -0.106510 2 N px Vector 42 Occ=2.000000D+00 E=-3.935665D-01 MO Center= -1.4D+00, -3.4D-01, -3.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.174047 1 O s 484 -0.172218 18 O s 68 -0.160955 3 O s 36 -0.154684 2 N px 423 -0.155403 16 N px 169 0.146735 7 C s 8 -0.140641 1 O py 481 0.134671 18 O px 455 0.133191 17 O s 65 0.131570 3 O px Vector 43 Occ=2.000000D+00 E=-3.903281D-01 MO Center= 2.2D+00, -1.0D-01, 7.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -0.243822 13 O s 308 0.223922 12 N py 335 -0.190559 13 O s 368 0.184047 14 O s 337 -0.162676 13 O py 316 -0.158002 12 N py 304 0.145777 12 N py 364 0.137389 14 O s 336 -0.133749 13 O px 366 -0.127077 14 O py Vector 44 Occ=2.000000D+00 E=-3.717465D-01 MO Center= -5.6D-01, 6.7D-01, -1.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.143167 15 O px 481 -0.135792 18 O px 397 0.134538 15 O s 124 0.127890 5 C py 484 0.126368 18 O s 393 0.120796 15 O s 430 0.113691 16 N s 398 0.109829 15 O px 190 0.105631 8 C s 425 0.103095 16 N pz Vector 45 Occ=2.000000D+00 E=-3.449128D-01 MO Center= -3.1D-01, -2.7D-01, -6.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 0.144969 7 C px 123 0.138243 5 C px 278 0.124382 11 C px 250 -0.118231 10 C py 158 0.104150 7 C px 147 -0.103366 6 H s 515 0.100685 20 H s 119 0.097231 5 C px 279 0.094147 11 C py 94 -0.091109 4 C px Vector 46 Occ=2.000000D+00 E=-3.284436D-01 MO Center= 1.4D-01, 3.2D-01, -1.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.132740 11 C py 396 0.127213 15 O pz 222 0.126022 9 C pz 250 -0.123265 10 C py 125 0.117728 5 C pz 400 0.112669 15 O pz 164 -0.110111 7 C pz 169 -0.110406 7 C s 395 -0.100037 15 O py 275 0.094892 11 C py Vector 47 Occ=2.000000D+00 E=-3.199624D-01 MO Center= 1.4D-01, 4.6D-01, -2.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.203681 15 O pz 400 0.169813 15 O pz 392 0.139657 15 O pz 163 -0.133665 7 C py 279 -0.123555 11 C py 221 -0.103977 9 C py 525 -0.101901 21 H s 535 0.098017 22 H s 159 -0.096247 7 C py 222 0.091694 9 C pz Vector 48 Occ=2.000000D+00 E=-3.122745D-01 MO Center= 1.4D-02, 1.0D+00, -3.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.215495 15 O px 398 0.172696 15 O px 390 0.149010 15 O px 505 0.135129 19 H s 222 -0.131584 9 C pz 397 0.128965 15 O s 164 -0.122356 7 C pz 396 -0.113145 15 O pz 400 -0.102369 15 O pz 125 0.101303 5 C pz Vector 49 Occ=2.000000D+00 E=-2.893963D-01 MO Center= -4.7D-01, 2.5D-01, -8.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.203086 7 C s 125 0.190053 5 C pz 164 -0.162049 7 C pz 515 0.151078 20 H s 430 -0.142643 16 N s 396 -0.131619 15 O pz 121 0.126729 5 C pz 162 0.126909 7 C px 130 0.117923 5 C s 168 -0.117467 7 C pz Vector 50 Occ=2.000000D+00 E=-2.710538D-01 MO Center= -8.4D-01, 5.7D-02, -1.2D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.191535 7 C py 525 0.164624 21 H s 124 -0.156428 5 C py 167 0.140768 7 C py 159 0.138385 7 C py 505 -0.132724 19 H s 128 -0.126641 5 C py 394 0.119760 15 O px 524 0.118910 21 H s 120 -0.105107 5 C py Vector 51 Occ=2.000000D+00 E=-2.566589D-01 MO Center= -8.0D-01, 1.8D-01, -9.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.193718 5 C px 162 -0.162080 7 C px 127 0.148048 5 C px 147 -0.148189 6 H s 515 -0.144893 20 H s 119 0.133020 5 C px 158 -0.116735 7 C px 166 -0.116360 7 C px 146 -0.113314 6 H s 514 -0.103719 20 H s Vector 52 Occ=2.000000D+00 E=-2.264693D-01 MO Center= 5.2D-01, -4.3D-01, 1.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.208999 11 C pz 251 0.170198 10 C pz 284 0.151489 11 C pz 169 -0.142994 7 C s 255 0.140697 10 C pz 276 0.137328 11 C pz 96 0.128223 4 C pz 396 -0.127648 15 O pz 400 -0.118967 15 O pz 247 0.111207 10 C pz Vector 53 Occ=2.000000D+00 E=-2.115742D-01 MO Center= -1.7D-01, 8.8D-01, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.221027 16 N s 452 -0.180959 17 O px 456 -0.170121 17 O px 169 0.163158 7 C s 336 0.151920 13 O px 453 0.151525 17 O py 482 0.150802 18 O py 486 0.140913 18 O py 457 0.137518 17 O py 340 0.136673 13 O px Vector 54 Occ=2.000000D+00 E=-2.020686D-01 MO Center= -1.4D+00, -1.2D+00, -3.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.252457 2 N s 66 -0.233693 3 O py 70 -0.220593 3 O py 8 -0.178078 1 O py 62 -0.164355 3 O py 430 -0.156566 16 N s 12 -0.154771 1 O py 482 -0.149956 18 O py 103 0.139866 4 C py 486 -0.139777 18 O py Vector 55 Occ=2.000000D+00 E=-2.008535D-01 MO Center= -1.6D+00, 1.9D+00, -5.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.273241 17 O pz 458 0.258687 17 O pz 483 -0.242117 18 O pz 487 -0.221415 18 O pz 450 0.188413 17 O pz 479 -0.166776 18 O pz 133 -0.107300 5 C pz 453 -0.105387 17 O py 481 0.100044 18 O px 457 -0.096605 17 O py Vector 56 Occ=2.000000D+00 E=-1.983703D-01 MO Center= -1.2D+00, -2.7D+00, -4.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.282832 1 O pz 67 -0.267521 3 O pz 13 0.259386 1 O pz 71 -0.247342 3 O pz 5 0.194712 1 O pz 63 -0.183999 3 O pz 65 0.126506 3 O px 69 0.114737 3 O px 7 -0.093153 1 O px 61 0.087737 3 O px Vector 57 Occ=2.000000D+00 E=-1.933411D-01 MO Center= 2.7D+00, -1.8D-01, 9.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 0.250446 14 O px 338 0.245497 13 O pz 314 0.235585 12 N s 369 0.232376 14 O px 342 0.223732 13 O pz 367 -0.182977 14 O pz 361 0.175063 14 O px 334 0.169563 13 O pz 371 -0.168636 14 O pz 257 -0.166876 10 C px Vector 58 Occ=2.000000D+00 E=-1.918822D-01 MO Center= 2.1D+00, 1.4D-01, 8.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 367 0.248444 14 O pz 371 0.229080 14 O pz 336 0.184725 13 O px 363 0.171947 14 O pz 340 0.161458 13 O px 252 0.158165 10 C s 338 -0.148566 13 O pz 482 -0.147664 18 O py 430 -0.144544 16 N s 365 0.142506 14 O px Vector 59 Occ=2.000000D+00 E=-1.824170D-01 MO Center= -8.3D-01, 1.8D+00, 1.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.289439 18 O py 486 0.274568 18 O py 452 0.228660 17 O px 456 0.211236 17 O px 478 0.201304 18 O py 488 -0.174535 18 O s 448 0.158826 17 O px 132 -0.151624 5 C py 431 -0.142501 16 N px 430 0.116520 16 N s Vector 60 Occ=2.000000D+00 E=-1.783566D-01 MO Center= -1.3D+00, -2.8D+00, -4.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.303415 3 O py 70 0.290301 3 O py 7 -0.266730 1 O px 11 -0.242263 1 O px 62 0.210805 3 O py 72 0.196406 3 O s 3 -0.186963 1 O px 44 0.184531 2 N px 14 -0.145726 1 O s 287 0.128431 11 C py Vector 61 Occ=2.000000D+00 E=-1.679707D-01 MO Center= 2.4D+00, 4.7D-01, 8.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.230458 13 O px 340 0.223493 13 O px 337 -0.213357 13 O py 365 -0.189659 14 O px 369 -0.189824 14 O px 341 -0.184348 13 O py 366 -0.177209 14 O py 316 0.166128 12 N py 332 0.158170 13 O px 333 -0.150876 13 O py Vector 62 Occ=2.000000D+00 E=-1.572963D-01 MO Center= -2.7D-01, 7.5D-01, 1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.197614 8 C pz 396 -0.185942 15 O pz 400 -0.181356 15 O pz 197 0.165143 8 C pz 201 0.139195 8 C pz 96 -0.130231 4 C pz 189 0.129777 8 C pz 392 -0.127306 15 O pz 222 0.120646 9 C pz 483 -0.120105 18 O pz Vector 63 Occ=2.000000D+00 E=-1.062049D-01 MO Center= 3.2D-02, -5.9D-02, 2.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 255 0.210727 10 C pz 251 0.205140 10 C pz 96 -0.172520 4 C pz 100 -0.171952 4 C pz 197 -0.162826 8 C pz 193 -0.156798 8 C pz 247 0.134660 10 C pz 259 0.115816 10 C pz 92 -0.112884 4 C pz 487 0.109069 18 O pz Vector 64 Occ=0.000000D+00 E= 8.697304D-03 MO Center= -5.2D-01, -1.0D+00, -8.0D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.238141 2 N pz 288 -0.231833 11 C pz 507 0.219690 19 H s 38 0.211793 2 N pz 284 -0.211843 11 C pz 43 0.206320 2 N s 71 -0.181260 3 O pz 131 -0.180007 5 C px 280 -0.177977 11 C pz 13 -0.166788 1 O pz Vector 65 Occ=0.000000D+00 E= 1.916885D-02 MO Center= 8.9D-01, 6.0D-01, 4.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 313 0.254312 12 N pz 309 0.223508 12 N pz 126 0.219271 5 C s 429 0.210155 16 N pz 149 -0.196568 6 H s 342 -0.186891 13 O pz 425 0.184623 16 N pz 226 -0.180301 9 C pz 371 -0.178257 14 O pz 338 -0.170994 13 O pz Vector 66 Occ=0.000000D+00 E= 7.421775D-02 MO Center= 1.5D-01, -1.2D-01, -4.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.015637 7 C s 130 -1.205879 5 C s 133 0.925890 5 C pz 527 -0.799146 21 H s 507 -0.793259 19 H s 172 0.470000 7 C pz 259 -0.403812 10 C pz 517 -0.391072 20 H s 165 0.380092 7 C s 200 0.373222 8 C py Vector 67 Occ=0.000000D+00 E= 8.942990D-02 MO Center= -4.5D-01, 2.9D-02, -2.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.814170 7 C s 133 4.375588 5 C pz 130 -3.864416 5 C s 517 -2.393550 20 H s 199 1.993701 8 C px 102 1.861635 4 C px 172 1.858887 7 C pz 131 -1.818171 5 C px 430 1.757659 16 N s 43 1.544528 2 N s Vector 68 Occ=0.000000D+00 E= 1.075835D-01 MO Center= -5.2D-01, 9.3D-01, -2.9D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.372923 7 C s 130 -4.301414 5 C s 149 2.744692 6 H s 314 -2.672800 12 N s 133 2.486255 5 C pz 200 2.489754 8 C py 131 2.253856 5 C px 229 -2.234934 9 C py 547 2.040035 23 H s 257 1.804609 10 C px Vector 69 Occ=0.000000D+00 E= 1.130219D-01 MO Center= 5.6D-01, -4.6D-01, -5.5D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.697088 22 H s 287 5.311761 11 C py 229 3.332535 9 C py 103 -3.268204 4 C py 43 -2.451609 2 N s 286 -2.411389 11 C px 547 -2.318081 23 H s 527 -2.272571 21 H s 132 2.180223 5 C py 258 -2.147328 10 C py Vector 70 Occ=0.000000D+00 E= 1.142630D-01 MO Center= -1.6D+00, -2.7D-02, -1.4D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.561949 6 H s 131 3.152354 5 C px 517 -2.682672 20 H s 130 -2.259963 5 C s 430 2.072392 16 N s 169 1.743213 7 C s 507 1.627089 19 H s 256 -1.480193 10 C s 43 1.426387 2 N s 527 1.431996 21 H s Vector 71 Occ=0.000000D+00 E= 1.289614D-01 MO Center= -4.7D-01, -3.6D-01, -6.4D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.511388 7 C s 430 1.229905 16 N s 130 -1.188996 5 C s 104 1.103579 4 C pz 314 0.953241 12 N s 199 0.840135 8 C px 43 0.734542 2 N s 286 0.717004 11 C px 288 -0.683673 11 C pz 257 -0.678645 10 C px Vector 72 Occ=0.000000D+00 E= 1.330216D-01 MO Center= -1.3D+00, 4.5D-01, -2.0D+00, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 5.122104 19 H s 527 -2.845894 21 H s 547 2.337221 23 H s 149 -2.099995 6 H s 171 1.906081 7 C py 131 -1.841779 5 C px 169 -1.792829 7 C s 517 -1.765131 20 H s 229 -1.522706 9 C py 199 -1.241383 8 C px Vector 73 Occ=0.000000D+00 E= 1.343367D-01 MO Center= -4.2D-02, -4.9D-01, -9.0D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.218716 22 H s 131 -4.382918 5 C px 527 4.260015 21 H s 517 -4.116653 20 H s 149 -3.334068 6 H s 287 2.769349 11 C py 170 2.388551 7 C px 286 -2.312470 11 C px 430 2.188783 16 N s 43 2.000615 2 N s Vector 74 Occ=0.000000D+00 E= 1.506985D-01 MO Center= 7.7D-01, -2.6D-01, 7.0D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.774143 10 C px 169 8.086266 7 C s 199 6.652822 8 C px 102 6.373641 4 C px 43 6.186836 2 N s 430 5.987981 16 N s 314 -5.665466 12 N s 130 -4.775681 5 C s 103 4.325886 4 C py 133 3.388669 5 C pz Vector 75 Occ=0.000000D+00 E= 1.559634D-01 MO Center= -8.8D-01, 2.7D-01, -5.7D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.682363 7 C s 130 -7.526679 5 C s 430 7.132142 16 N s 43 6.980411 2 N s 102 4.699865 4 C px 199 4.138004 8 C px 133 4.066381 5 C pz 256 -3.674364 10 C s 101 -3.406799 4 C s 198 -3.318422 8 C s Vector 76 Occ=0.000000D+00 E= 1.616485D-01 MO Center= -4.8D-01, 7.9D-02, -2.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.950861 7 C s 133 12.689130 5 C pz 130 -11.485408 5 C s 172 8.256914 7 C pz 199 6.061199 8 C px 102 6.019319 4 C px 131 -5.725946 5 C px 149 -4.975632 6 H s 430 4.644367 16 N s 43 4.477437 2 N s Vector 77 Occ=0.000000D+00 E= 1.711745D-01 MO Center= -4.4D-01, -1.6D-01, -9.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 5.343012 5 C py 171 -3.785512 7 C py 314 -2.574239 12 N s 527 2.484677 21 H s 257 2.181521 10 C px 14 2.168704 1 O s 229 -2.137482 9 C py 45 2.067754 2 N py 102 2.070374 4 C px 133 1.929766 5 C pz Vector 78 Occ=0.000000D+00 E= 1.730391D-01 MO Center= -6.7D-01, -2.9D-02, -1.8D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.755501 8 C py 430 -7.068704 16 N s 103 6.643258 4 C py 43 4.827670 2 N s 527 -4.513804 21 H s 132 -4.155919 5 C py 199 -3.933494 8 C px 507 3.946126 19 H s 537 3.622847 22 H s 171 3.284065 7 C py Vector 79 Occ=0.000000D+00 E= 1.875378D-01 MO Center= 2.7D-01, 2.0D-01, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.207482 7 C s 229 -4.066655 9 C py 537 -3.109844 22 H s 200 2.962834 8 C py 430 -2.601049 16 N s 43 -2.159148 2 N s 401 2.081504 15 O s 256 1.768795 10 C s 287 -1.731551 11 C py 133 1.639774 5 C pz Vector 80 Occ=0.000000D+00 E= 1.883738D-01 MO Center= 5.9D-01, -2.1D-01, -6.4D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.214076 7 C s 130 -8.152624 5 C s 133 6.477430 5 C pz 199 4.511692 8 C px 102 3.828711 4 C px 430 3.722195 16 N s 172 3.515366 7 C pz 198 -3.441731 8 C s 101 -3.368021 4 C s 256 -3.264489 10 C s Vector 81 Occ=0.000000D+00 E= 2.003715D-01 MO Center= 4.1D-01, 6.7D-01, -6.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.973147 12 N s 132 5.155294 5 C py 257 -5.081208 10 C px 229 4.631785 9 C py 169 4.057945 7 C s 103 -3.661800 4 C py 287 3.614070 11 C py 343 -3.560416 13 O s 228 3.431608 9 C px 537 2.838033 22 H s Vector 82 Occ=0.000000D+00 E= 2.037061D-01 MO Center= 1.3D-02, -1.4D-01, 4.6D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.385174 2 N s 169 -5.958810 7 C s 103 3.226444 4 C py 230 3.016057 9 C pz 14 -2.962115 1 O s 132 2.739030 5 C py 102 2.540957 4 C px 517 2.428883 20 H s 72 -2.257403 3 O s 287 -2.261325 11 C py Vector 83 Occ=0.000000D+00 E= 2.079229D-01 MO Center= -6.7D-01, 3.4D-02, -3.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.630393 7 C s 132 -3.791620 5 C py 133 3.053601 5 C pz 287 -2.992279 11 C py 43 2.915765 2 N s 259 -2.830915 10 C pz 527 -2.747682 21 H s 200 2.705779 8 C py 430 -2.674177 16 N s 229 -2.570057 9 C py Vector 84 Occ=0.000000D+00 E= 2.090053D-01 MO Center= 1.1D-01, -3.2D-01, -4.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.951822 7 C s 314 7.677879 12 N s 133 5.305896 5 C pz 257 -5.285288 10 C px 131 -4.287102 5 C px 130 -4.191205 5 C s 43 2.779606 2 N s 517 -2.507197 20 H s 170 2.440890 7 C px 228 2.433944 9 C px Vector 85 Occ=0.000000D+00 E= 2.179922D-01 MO Center= -1.9D-01, -7.0D-01, -2.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.989496 7 C s 130 -7.071977 5 C s 199 5.505400 8 C px 287 4.680581 11 C py 537 4.325583 22 H s 149 4.102274 6 H s 257 3.913575 10 C px 430 3.731175 16 N s 133 3.472979 5 C pz 314 -3.266392 12 N s Vector 86 Occ=0.000000D+00 E= 2.202690D-01 MO Center= -7.3D-01, -2.4D-01, -3.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 5.376426 5 C px 430 -5.017939 16 N s 287 -4.735330 11 C py 201 3.910332 8 C pz 286 3.912974 11 C px 149 3.289120 6 H s 537 -3.254826 22 H s 133 -3.169743 5 C pz 169 -3.129632 7 C s 507 3.101122 19 H s Vector 87 Occ=0.000000D+00 E= 2.265122D-01 MO Center= -5.6D-01, 2.8D-01, -5.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.249293 7 C s 130 -10.765637 5 C s 172 5.512752 7 C pz 133 5.177538 5 C pz 131 4.824963 5 C px 198 -4.247477 8 C s 101 -3.755625 4 C s 227 -3.709439 9 C s 285 -3.694601 11 C s 102 3.637714 4 C px Vector 88 Occ=0.000000D+00 E= 2.278200D-01 MO Center= -1.4D-01, -5.9D-01, -5.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 -6.404400 11 C py 43 6.239527 2 N s 537 -5.981384 22 H s 169 5.676819 7 C s 286 5.340693 11 C px 131 4.742093 5 C px 149 4.714346 6 H s 103 4.327028 4 C py 104 3.146344 4 C pz 257 -2.822373 10 C px Vector 89 Occ=0.000000D+00 E= 2.353957D-01 MO Center= 1.4D-01, -5.1D-01, 1.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.320549 12 N s 229 6.551461 9 C py 257 -5.343271 10 C px 259 -5.330462 10 C pz 430 5.058085 16 N s 102 -4.995405 4 C px 169 -4.732376 7 C s 200 -4.024944 8 C py 488 -3.678247 18 O s 372 -3.659216 14 O s Vector 90 Occ=0.000000D+00 E= 2.434507D-01 MO Center= 4.5D-01, 1.4D-01, -5.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.903034 7 C s 200 8.821588 8 C py 133 7.799633 5 C pz 430 -5.343084 16 N s 130 -5.261324 5 C s 229 -5.241936 9 C py 201 -4.651922 8 C pz 517 4.061445 20 H s 258 3.707834 10 C py 170 -3.501161 7 C px Vector 91 Occ=0.000000D+00 E= 2.455986D-01 MO Center= -1.9D-01, 5.4D-01, -4.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.633078 7 C s 201 5.362573 8 C pz 131 4.961051 5 C px 230 -4.843862 9 C pz 314 4.614966 12 N s 259 4.309173 10 C pz 488 4.265004 18 O s 430 -4.159798 16 N s 517 4.150917 20 H s 507 -3.949358 19 H s Vector 92 Occ=0.000000D+00 E= 2.468757D-01 MO Center= 2.7D-01, 3.6D-01, -3.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.443690 2 N s 314 6.505431 12 N s 131 -5.304298 5 C px 170 4.485373 7 C px 102 4.436691 4 C px 430 4.422433 16 N s 517 -4.098903 20 H s 200 -3.788111 8 C py 201 3.748362 8 C pz 130 -3.513623 5 C s Vector 93 Occ=0.000000D+00 E= 2.514444D-01 MO Center= -8.9D-01, -2.8D-01, -1.1D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.945953 7 C s 130 -7.290753 5 C s 527 6.857444 21 H s 133 6.230670 5 C pz 14 -5.656560 1 O s 43 5.293250 2 N s 171 -4.957463 7 C py 72 4.752879 3 O s 172 4.760282 7 C pz 104 4.644932 4 C pz Vector 94 Occ=0.000000D+00 E= 2.536422D-01 MO Center= 3.3D-01, 3.9D-01, -2.4D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.976813 16 N s 316 7.488176 12 N py 343 -6.863862 13 O s 229 6.513924 9 C py 258 -6.089183 10 C py 459 -5.992048 17 O s 200 -5.792810 8 C py 287 5.660241 11 C py 133 -5.040736 5 C pz 372 4.966955 14 O s Vector 95 Occ=0.000000D+00 E= 2.567257D-01 MO Center= -3.4D-01, 1.1D-01, 1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.601652 7 C s 257 8.356999 10 C px 133 8.284354 5 C pz 199 7.665037 8 C px 43 -6.568074 2 N s 103 -5.969794 4 C py 229 5.586001 9 C py 314 -5.165606 12 N s 149 5.074252 6 H s 130 -4.874200 5 C s Vector 96 Occ=0.000000D+00 E= 2.608297D-01 MO Center= 5.7D-01, -7.2D-01, -3.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.661048 12 N s 169 -8.389142 7 C s 537 -6.352694 22 H s 287 -5.684317 11 C py 430 5.401030 16 N s 200 -4.202878 8 C py 488 -4.217039 18 O s 199 3.910438 8 C px 228 -3.768276 9 C px 372 -3.536653 14 O s Vector 97 Occ=0.000000D+00 E= 2.641856D-01 MO Center= -1.3D-01, 1.0D-01, -3.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.178789 7 C s 257 -11.564590 10 C px 131 10.476756 5 C px 228 10.360126 9 C px 314 9.382274 12 N s 133 8.946412 5 C pz 286 8.342353 11 C px 102 -6.424128 4 C px 199 -5.960993 8 C px 72 5.886611 3 O s Vector 98 Occ=0.000000D+00 E= 2.733644D-01 MO Center= -4.2D-01, -1.2D-02, -4.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.430913 7 C s 130 -8.980364 5 C s 103 -7.044790 4 C py 172 6.063441 7 C pz 314 -5.056097 12 N s 287 4.740330 11 C py 133 4.421646 5 C pz 104 4.317894 4 C pz 459 4.233281 17 O s 488 -4.111762 18 O s Vector 99 Occ=0.000000D+00 E= 2.791538D-01 MO Center= -6.1D-01, 3.5D-01, -9.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.901077 16 N s 200 -11.062168 8 C py 43 -10.112663 2 N s 103 -9.546279 4 C py 199 7.562007 8 C px 459 -5.663598 17 O s 169 5.620238 7 C s 132 4.690733 5 C py 14 4.469569 1 O s 130 -3.801758 5 C s Vector 100 Occ=0.000000D+00 E= 2.834704D-01 MO Center= -3.1D-01, 1.6D-01, -6.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.972920 7 C s 316 -8.122337 12 N py 132 -6.942531 5 C py 200 5.984147 8 C py 372 -5.979716 14 O s 343 5.732492 13 O s 133 5.703571 5 C pz 131 -5.314066 5 C px 130 -5.267486 5 C s 172 5.038651 7 C pz Vector 101 Occ=0.000000D+00 E= 2.864452D-01 MO Center= -7.4D-01, -3.1D-01, -2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 42.257782 7 C s 130 -23.224413 5 C s 43 22.837664 2 N s 133 21.132943 5 C pz 430 17.133145 16 N s 102 11.998837 4 C px 199 10.732260 8 C px 172 10.591905 7 C pz 256 -9.927195 10 C s 101 -9.118373 4 C s Vector 102 Occ=0.000000D+00 E= 2.926824D-01 MO Center= -2.7D-01, -7.7D-02, -4.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.150694 7 C s 314 -9.840351 12 N s 43 8.786078 2 N s 14 -6.523315 1 O s 103 6.382750 4 C py 257 6.352148 10 C px 45 -5.037068 2 N py 172 4.972489 7 C pz 372 4.924010 14 O s 133 4.755583 5 C pz Vector 103 Occ=0.000000D+00 E= 2.939821D-01 MO Center= -6.8D-01, -6.4D-01, -7.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.361636 7 C s 133 10.867352 5 C pz 314 -10.138523 12 N s 43 -9.453522 2 N s 103 -8.873951 4 C py 257 7.063731 10 C px 199 5.974375 8 C px 200 -5.914902 8 C py 132 5.730806 5 C py 459 -5.102234 17 O s Vector 104 Occ=0.000000D+00 E= 2.969668D-01 MO Center= 6.0D-01, -1.4D-01, 5.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 16.840770 12 N s 257 -15.160846 10 C px 43 -14.879786 2 N s 103 -11.003569 4 C py 104 -9.051170 4 C pz 102 -8.541200 4 C px 259 -8.360118 10 C pz 343 -7.195094 13 O s 287 6.942300 11 C py 258 -6.789035 10 C py Vector 105 Occ=0.000000D+00 E= 3.009902D-01 MO Center= -2.1D-01, -2.4D-01, -2.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.063744 10 C px 430 13.397235 16 N s 314 -11.588758 12 N s 199 10.770621 8 C px 102 8.583121 4 C px 43 7.699299 2 N s 133 7.686885 5 C pz 169 7.475114 7 C s 286 -7.159571 11 C px 488 -6.080718 18 O s Vector 106 Occ=0.000000D+00 E= 3.050947D-01 MO Center= -2.7D-01, -6.1D-01, -3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.525520 7 C s 133 15.042403 5 C pz 130 -10.967363 5 C s 102 9.395574 4 C px 44 -8.817171 2 N px 72 -8.131102 3 O s 14 5.372313 1 O s 43 4.961772 2 N s 200 4.931794 8 C py 199 4.611210 8 C px Vector 107 Occ=0.000000D+00 E= 3.116348D-01 MO Center= 2.5D-01, 7.5D-02, 3.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.602375 12 N s 43 -12.149100 2 N s 257 -11.680746 10 C px 169 9.625913 7 C s 103 -7.645847 4 C py 200 7.578783 8 C py 133 6.978268 5 C pz 102 -6.731550 4 C px 430 -6.517594 16 N s 132 -6.216077 5 C py Vector 108 Occ=0.000000D+00 E= 3.170993D-01 MO Center= -3.3D-01, -1.1D-01, 2.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.404870 16 N s 200 -11.711141 8 C py 199 11.079775 8 C px 286 9.736221 11 C px 488 -9.413258 18 O s 258 -8.791407 10 C py 316 8.642223 12 N py 431 -7.496665 16 N px 229 7.414711 9 C py 44 7.196798 2 N px Vector 109 Occ=0.000000D+00 E= 3.239522D-01 MO Center= -1.7D-01, -8.2D-02, -2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.001180 7 C s 430 17.972200 16 N s 130 -13.328743 5 C s 199 10.918568 8 C px 102 10.215589 4 C px 133 10.170456 5 C pz 131 -8.845167 5 C px 200 -6.836990 8 C py 172 6.246201 7 C pz 256 -5.488422 10 C s Vector 110 Occ=0.000000D+00 E= 3.291094D-01 MO Center= -5.1D-01, -9.4D-02, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.144734 5 C py 43 -8.693356 2 N s 103 -7.467346 4 C py 200 -7.042615 8 C py 14 6.441807 1 O s 459 -6.049098 17 O s 316 -5.658225 12 N py 431 5.407072 16 N px 228 5.180358 9 C px 372 -5.194309 14 O s Vector 111 Occ=0.000000D+00 E= 3.314930D-01 MO Center= -1.3D-01, -8.9D-02, -2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.560295 7 C s 43 16.035517 2 N s 130 -10.126621 5 C s 133 7.474478 5 C pz 199 6.802781 8 C px 172 5.094598 7 C pz 256 -4.781879 10 C s 316 4.731726 12 N py 103 4.639061 4 C py 102 4.583340 4 C px Vector 112 Occ=0.000000D+00 E= 3.392456D-01 MO Center= 2.9D-01, 4.0D-01, -2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.293368 7 C s 430 8.279701 16 N s 199 6.776677 8 C px 229 6.639194 9 C py 258 -5.918090 10 C py 130 -5.484748 5 C s 200 -4.997013 8 C py 316 5.005408 12 N py 343 -4.628356 13 O s 459 -4.434224 17 O s Vector 113 Occ=0.000000D+00 E= 3.459411D-01 MO Center= 1.4D-01, -2.6D-02, 2.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.522583 7 C s 430 8.068784 16 N s 133 7.016226 5 C pz 286 4.515040 11 C px 104 -4.342107 4 C pz 200 -4.269300 8 C py 130 -3.777726 5 C s 201 -3.753919 8 C pz 102 -3.585875 4 C px 343 -3.535329 13 O s Vector 114 Occ=0.000000D+00 E= 3.524710D-01 MO Center= 9.5D-01, -3.6D-02, 8.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.806213 7 C s 314 8.780038 12 N s 430 6.698490 16 N s 133 6.138957 5 C pz 372 -6.004326 14 O s 130 -5.827843 5 C s 132 -5.760029 5 C py 316 -5.324185 12 N py 257 -4.764643 10 C px 488 -4.235577 18 O s Vector 115 Occ=0.000000D+00 E= 3.535544D-01 MO Center= 2.3D-01, -1.9D-01, 3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.292297 7 C s 133 10.777041 5 C pz 228 7.865462 9 C px 430 -6.070984 16 N s 229 -5.861076 9 C py 130 -5.807778 5 C s 488 5.787898 18 O s 431 5.680253 16 N px 200 5.480885 8 C py 316 -5.403109 12 N py Vector 116 Occ=0.000000D+00 E= 3.566637D-01 MO Center= 2.5D-01, 5.4D-01, 3.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.718117 16 N s 169 9.696638 7 C s 314 7.611444 12 N s 257 -6.901203 10 C px 43 6.492133 2 N s 130 -6.151368 5 C s 228 6.054957 9 C px 259 -4.879736 10 C pz 229 4.842776 9 C py 133 4.693247 5 C pz Vector 117 Occ=0.000000D+00 E= 3.648800D-01 MO Center= -5.5D-01, 2.0D-01, 5.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.778715 16 N s 200 -7.956568 8 C py 43 -7.299208 2 N s 104 -5.945776 4 C pz 229 5.864958 9 C py 103 -5.719328 4 C py 171 5.682190 7 C py 258 -5.411392 10 C py 287 5.332376 11 C py 201 5.131504 8 C pz Vector 118 Occ=0.000000D+00 E= 3.692575D-01 MO Center= -4.2D-01, -1.7D-01, 3.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 13.449513 5 C py 43 11.718435 2 N s 430 -9.965257 16 N s 431 8.205062 16 N px 199 -7.511366 8 C px 488 7.521544 18 O s 257 -6.962365 10 C px 169 -6.476637 7 C s 432 6.443502 16 N py 228 5.541432 9 C px Vector 119 Occ=0.000000D+00 E= 3.731214D-01 MO Center= 9.7D-02, -4.6D-01, -1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.000582 2 N s 169 12.842499 7 C s 130 -11.114735 5 C s 102 10.889687 4 C px 314 10.433497 12 N s 103 8.859226 4 C py 430 8.505995 16 N s 256 -7.869410 10 C s 72 -6.727356 3 O s 287 -6.657931 11 C py Vector 120 Occ=0.000000D+00 E= 3.755548D-01 MO Center= -3.8D-01, -2.3D-01, 6.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.955082 16 N s 132 -7.290847 5 C py 44 6.247831 2 N px 229 -5.490631 9 C py 14 -5.357507 1 O s 43 4.965325 2 N s 286 4.691969 11 C px 287 4.327099 11 C py 45 -4.111904 2 N py 257 -4.091764 10 C px Vector 121 Occ=0.000000D+00 E= 3.824098D-01 MO Center= 2.4D-01, 1.1D-01, -3.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.131964 7 C s 430 -3.715513 16 N s 172 3.558497 7 C pz 286 -3.565792 11 C px 516 -3.568680 20 H s 223 3.544850 9 C s 317 -3.324993 12 N pz 43 -3.064301 2 N s 259 2.905628 10 C pz 431 2.729649 16 N px Vector 122 Occ=0.000000D+00 E= 3.900094D-01 MO Center= 3.8D-01, -1.9D-01, 2.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 6.332443 11 C py 169 5.284710 7 C s 430 4.702480 16 N s 132 4.558670 5 C py 258 -4.387605 10 C py 229 4.288022 9 C py 537 4.223162 22 H s 130 -3.918709 5 C s 288 -3.904480 11 C pz 104 3.783351 4 C pz Vector 123 Occ=0.000000D+00 E= 3.939359D-01 MO Center= -7.5D-01, -3.2D-01, -2.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.375939 7 C s 131 -6.372182 5 C px 132 -6.101049 5 C py 149 -5.144797 6 H s 200 5.155337 8 C py 133 4.278169 5 C pz 148 -3.563274 6 H s 44 3.272660 2 N px 43 -3.171286 2 N s 286 2.778891 11 C px Vector 124 Occ=0.000000D+00 E= 4.005992D-01 MO Center= 1.5D-01, -9.2D-02, 3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.503422 7 C s 130 -6.825534 5 C s 287 5.328258 11 C py 133 4.995554 5 C pz 131 4.589780 5 C px 537 4.022160 22 H s 230 -3.916295 9 C pz 285 -3.933907 11 C s 201 3.682208 8 C pz 257 3.291317 10 C px Vector 125 Occ=0.000000D+00 E= 4.064166D-01 MO Center= -2.2D-01, 7.5D-01, 2.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.864615 7 C s 132 9.024514 5 C py 43 7.502243 2 N s 287 6.194333 11 C py 133 5.773193 5 C pz 103 -5.731821 4 C py 229 4.849459 9 C py 130 -4.793263 5 C s 259 -4.781802 10 C pz 316 4.764300 12 N py Vector 126 Occ=0.000000D+00 E= 4.087072D-01 MO Center= 1.9D-01, 1.9D-01, 3.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.861082 7 C s 130 -9.727493 5 C s 229 -9.410037 9 C py 133 8.779457 5 C pz 200 7.732250 8 C py 259 -5.629821 10 C pz 44 -5.311543 2 N px 132 -5.190518 5 C py 316 -5.191885 12 N py 102 4.994119 4 C px Vector 127 Occ=0.000000D+00 E= 4.104198D-01 MO Center= -2.7D-01, 4.0D-01, -1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 6.241321 5 C px 286 4.806803 11 C px 171 -4.414420 7 C py 488 -4.227974 18 O s 431 -4.096867 16 N px 102 -4.011407 4 C px 44 3.765971 2 N px 14 -3.418850 1 O s 507 -3.352768 19 H s 149 3.310602 6 H s Vector 128 Occ=0.000000D+00 E= 4.136667D-01 MO Center= -4.3D-02, -8.5D-02, -3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.528985 7 C s 286 8.855086 11 C px 199 6.801312 8 C px 104 6.159465 4 C pz 130 -4.753260 5 C s 102 -4.669287 4 C px 537 -4.566272 22 H s 431 -4.319630 16 N px 401 -4.159840 15 O s 200 -3.793466 8 C py Vector 129 Occ=0.000000D+00 E= 4.171149D-01 MO Center= 2.0D-01, 5.3D-01, 3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 11.483339 5 C px 286 10.941260 11 C px 102 -9.317327 4 C px 199 -9.217653 8 C px 169 8.959506 7 C s 257 -8.121784 10 C px 228 7.618329 9 C px 44 6.619203 2 N px 316 6.474893 12 N py 72 6.166518 3 O s Vector 130 Occ=0.000000D+00 E= 4.208519D-01 MO Center= -5.2D-01, -8.8D-02, -7.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.331243 7 C s 130 -11.535385 5 C s 430 7.306090 16 N s 172 6.202495 7 C pz 259 -5.297521 10 C pz 101 -4.927881 4 C s 198 -4.823461 8 C s 133 4.727132 5 C pz 43 4.677372 2 N s 256 -4.625643 10 C s Vector 131 Occ=0.000000D+00 E= 4.318171D-01 MO Center= -2.4D-01, 1.0D+00, 2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 12.402412 8 C px 228 -10.600089 9 C px 133 9.528552 5 C pz 257 9.436044 10 C px 201 -9.302442 8 C pz 102 7.742254 4 C px 286 -7.271493 11 C px 431 -6.584798 16 N px 230 5.655017 9 C pz 131 -5.357319 5 C px Vector 132 Occ=0.000000D+00 E= 4.335636D-01 MO Center= -1.8D-01, 2.0D-01, -1.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.410863 7 C s 316 -7.892493 12 N py 130 -5.676382 5 C s 43 5.450906 2 N s 258 5.377036 10 C py 433 5.326357 16 N pz 102 5.235631 4 C px 229 -5.249929 9 C py 200 4.617418 8 C py 343 4.586116 13 O s Vector 133 Occ=0.000000D+00 E= 4.353452D-01 MO Center= 7.2D-01, 1.6D-01, 3.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 8.961698 12 N py 169 8.250659 7 C s 200 -8.284648 8 C py 132 7.844367 5 C py 430 7.450816 16 N s 44 -6.617297 2 N px 258 -5.730187 10 C py 103 -5.342916 4 C py 343 -5.175302 13 O s 102 5.034562 4 C px Vector 134 Occ=0.000000D+00 E= 4.368848D-01 MO Center= -4.6D-01, -2.2D-01, -1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 13.249220 8 C py 132 -10.996892 5 C py 432 -9.467114 16 N py 103 8.614093 4 C py 104 8.478688 4 C pz 169 5.578356 7 C s 130 -5.455421 5 C s 288 -5.214569 11 C pz 45 -4.992459 2 N py 102 4.904929 4 C px Vector 135 Occ=0.000000D+00 E= 4.404435D-01 MO Center= 3.5D-01, -1.7D-01, -1.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.109119 7 C s 102 12.376885 4 C px 199 11.774095 8 C px 130 -9.991589 5 C s 259 9.704730 10 C pz 201 9.506751 8 C pz 257 9.510281 10 C px 230 -9.248212 9 C pz 44 -8.320810 2 N px 430 7.607988 16 N s Vector 136 Occ=0.000000D+00 E= 4.426604D-01 MO Center= -4.3D-01, 8.5D-01, 2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 8.680561 23 H s 229 8.385784 9 C py 257 8.343574 10 C px 286 -7.853237 11 C px 401 -7.041200 15 O s 228 -5.764474 9 C px 200 -5.571575 8 C py 199 5.506188 8 C px 102 5.227870 4 C px 459 -4.815654 17 O s Vector 137 Occ=0.000000D+00 E= 4.473684D-01 MO Center= 2.5D-01, -3.2D-01, 2.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.800839 10 C px 287 -8.439494 11 C py 103 8.354206 4 C py 169 -7.759963 7 C s 315 -6.135133 12 N px 130 5.552145 5 C s 314 5.187300 12 N s 228 -4.936826 9 C px 200 -4.855628 8 C py 133 -4.671804 5 C pz Vector 138 Occ=0.000000D+00 E= 4.495313D-01 MO Center= 3.9D-01, -1.1D-01, 4.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.703860 7 C s 130 -10.129533 5 C s 133 8.420412 5 C pz 286 8.314150 11 C px 132 7.973426 5 C py 103 -7.770973 4 C py 316 7.660615 12 N py 287 7.481962 11 C py 43 6.982729 2 N s 314 -6.131495 12 N s Vector 139 Occ=0.000000D+00 E= 4.591725D-01 MO Center= -1.5D-01, -7.9D-01, -2.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.625211 5 C py 169 -12.016186 7 C s 45 8.907948 2 N py 229 8.429689 9 C py 103 -7.810360 4 C py 287 7.615339 11 C py 14 7.516945 1 O s 257 6.905518 10 C px 315 -6.510241 12 N px 258 -6.434138 10 C py Vector 140 Occ=0.000000D+00 E= 4.601544D-01 MO Center= 3.6D-01, -2.6D-01, 1.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 258 8.758017 10 C py 316 -7.903419 12 N py 287 -5.982402 11 C py 228 5.730083 9 C px 401 -5.296726 15 O s 229 -5.256754 9 C py 431 4.974329 16 N px 343 4.911573 13 O s 169 -4.388536 7 C s 488 4.221785 18 O s Vector 141 Occ=0.000000D+00 E= 4.644535D-01 MO Center= -4.7D-02, -1.7D-01, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.691444 5 C py 44 -7.320332 2 N px 316 -7.278798 12 N py 286 -7.209940 11 C px 104 5.927528 4 C pz 102 5.881465 4 C px 200 -5.896025 8 C py 343 5.735071 13 O s 430 -5.641832 16 N s 432 5.430518 16 N py Vector 142 Occ=0.000000D+00 E= 4.739825D-01 MO Center= 4.1D-01, 4.0D-02, 1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 10.432979 15 O s 169 9.536127 7 C s 257 -9.488457 10 C px 546 -8.374328 23 H s 228 8.054080 9 C px 44 8.008650 2 N px 315 7.379773 12 N px 97 -6.188076 4 C s 102 -5.848537 4 C px 286 5.615599 11 C px Vector 143 Occ=0.000000D+00 E= 4.768626D-01 MO Center= 1.6D-02, -5.4D-01, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.632411 7 C s 43 10.171781 2 N s 130 -9.604162 5 C s 430 9.153782 16 N s 133 7.401161 5 C pz 252 -6.931486 10 C s 14 -6.335485 1 O s 45 -5.966092 2 N py 228 5.646871 9 C px 287 5.286450 11 C py Vector 144 Occ=0.000000D+00 E= 4.858714D-01 MO Center= -8.0D-02, 1.1D+00, 1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 10.309733 8 C px 200 -9.675988 8 C py 194 8.796487 8 C s 432 8.728363 16 N py 430 8.549049 16 N s 431 -7.293729 16 N px 169 7.174073 7 C s 228 -6.304030 9 C px 546 -5.511235 23 H s 133 5.208003 5 C pz Vector 145 Occ=0.000000D+00 E= 4.966569D-01 MO Center= 5.7D-01, 1.2D-01, 1.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 12.263676 11 C px 102 -10.089456 4 C px 257 -9.254358 10 C px 200 -8.332727 8 C py 229 7.924319 9 C py 258 -7.867122 10 C py 132 7.759418 5 C py 316 7.660513 12 N py 44 7.049906 2 N px 287 6.898281 11 C py Vector 146 Occ=0.000000D+00 E= 5.015256D-01 MO Center= 2.5D-01, 1.3D-02, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.488037 7 C s 314 15.250154 12 N s 43 11.473279 2 N s 130 -11.204432 5 C s 228 8.143261 9 C px 372 -8.088250 14 O s 257 -7.942415 10 C px 133 7.808390 5 C pz 343 -6.629419 13 O s 102 5.580406 4 C px Vector 147 Occ=0.000000D+00 E= 5.060103D-01 MO Center= 2.4D-01, -6.3D-01, -8.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 23.471984 2 N s 314 12.619915 12 N s 257 -12.104227 10 C px 132 9.271739 5 C py 287 8.948784 11 C py 229 8.725141 9 C py 72 -8.118669 3 O s 315 7.818624 12 N px 258 -7.500242 10 C py 343 -7.092267 13 O s Vector 148 Occ=0.000000D+00 E= 5.153901D-01 MO Center= 3.4D-01, 4.4D-02, 1.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 23.416650 12 N s 169 20.272109 7 C s 430 -14.217404 16 N s 43 -13.909072 2 N s 133 10.923643 5 C pz 257 -10.938778 10 C px 200 9.725306 8 C py 130 -9.359417 5 C s 372 -8.576649 14 O s 459 8.117428 17 O s Vector 149 Occ=0.000000D+00 E= 5.302757D-01 MO Center= -1.1D+00, -1.7D-02, -1.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.208363 7 C s 430 14.787623 16 N s 199 14.627621 8 C px 200 -14.050083 8 C py 257 10.850092 10 C px 133 10.739626 5 C pz 431 -9.514712 16 N px 287 -8.884445 11 C py 432 8.815406 16 N py 130 -8.240361 5 C s Vector 150 Occ=0.000000D+00 E= 5.336025D-01 MO Center= 5.7D-01, -7.4D-01, 2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.965056 2 N s 72 -8.132159 3 O s 169 -5.653382 7 C s 316 5.444271 12 N py 314 5.174043 12 N s 131 5.132501 5 C px 343 -5.037680 13 O s 286 4.874040 11 C px 430 -4.466990 16 N s 223 4.289484 9 C s Vector 151 Occ=0.000000D+00 E= 5.385544D-01 MO Center= -3.9D-01, 9.4D-01, 1.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.348466 16 N s 43 -13.735752 2 N s 132 -8.672146 5 C py 488 -8.294115 18 O s 14 7.397988 1 O s 459 -6.227260 17 O s 126 5.578746 5 C s 372 4.081037 14 O s 431 -4.036764 16 N px 402 -4.000932 15 O px Vector 152 Occ=0.000000D+00 E= 5.488740D-01 MO Center= -8.2D-02, -1.7D-01, -9.0D-04, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 25.007101 2 N s 314 -18.566961 12 N s 430 -18.436243 16 N s 169 16.340213 7 C s 257 13.341529 10 C px 103 12.443744 4 C py 372 12.338148 14 O s 102 11.894081 4 C px 14 -10.805901 1 O s 401 10.773159 15 O s Vector 153 Occ=0.000000D+00 E= 5.647097D-01 MO Center= 7.5D-01, 2.9D-01, 4.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 21.550223 12 N s 430 -15.901123 16 N s 169 -15.816991 7 C s 257 -12.793538 10 C px 343 -11.989941 13 O s 126 11.756255 5 C s 199 -9.679059 8 C px 133 -8.507981 5 C pz 102 -7.931249 4 C px 488 7.531064 18 O s Vector 154 Occ=0.000000D+00 E= 5.712943D-01 MO Center= -6.7D-01, 4.0D-01, -7.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 20.878071 16 N s 488 -17.269260 18 O s 314 13.827843 12 N s 169 -11.617613 7 C s 43 -11.029564 2 N s 200 -10.272665 8 C py 281 -9.827798 11 C s 229 8.615915 9 C py 257 -7.811837 10 C px 258 -7.768501 10 C py Vector 155 Occ=0.000000D+00 E= 5.783174D-01 MO Center= -5.3D-01, -9.8D-01, -7.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 33.322281 2 N s 72 -16.981678 3 O s 103 15.119350 4 C py 102 11.577667 4 C px 281 -9.327392 11 C s 44 -8.517156 2 N px 287 -6.455319 11 C py 488 5.971661 18 O s 130 -5.934403 5 C s 343 -5.704494 13 O s Vector 156 Occ=0.000000D+00 E= 5.828084D-01 MO Center= -1.5D-01, 4.5D-01, -2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 26.951070 16 N s 199 14.843272 8 C px 200 -13.684119 8 C py 169 12.034828 7 C s 488 -11.214066 18 O s 257 9.638966 10 C px 130 -8.292461 5 C s 223 -8.279393 9 C s 431 -7.607403 16 N px 459 -6.461401 17 O s Vector 157 Occ=0.000000D+00 E= 5.914123D-01 MO Center= 3.7D-01, -1.9D-01, -9.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 25.947916 16 N s 372 -12.789750 14 O s 459 -12.353216 17 O s 14 -11.294244 1 O s 169 11.054434 7 C s 72 10.576129 3 O s 316 -9.938286 12 N py 200 -9.780218 8 C py 343 9.580944 13 O s 126 -8.721668 5 C s Vector 158 Occ=0.000000D+00 E= 5.993874D-01 MO Center= -5.8D-01, 1.9D-01, -6.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 -20.765890 17 O s 169 20.597615 7 C s 133 14.957828 5 C pz 430 12.137617 16 N s 431 12.191865 16 N px 14 -11.100705 1 O s 488 10.565449 18 O s 257 -10.501101 10 C px 432 10.508232 16 N py 343 -10.138974 13 O s Vector 159 Occ=0.000000D+00 E= 6.028348D-01 MO Center= -7.3D-01, -3.0D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 11.122866 18 O s 72 10.472073 3 O s 430 -8.432634 16 N s 43 -6.449191 2 N s 431 6.313469 16 N px 194 6.126843 8 C s 314 -5.353965 12 N s 459 -4.999899 17 O s 97 4.945596 4 C s 223 4.662971 9 C s Vector 160 Occ=0.000000D+00 E= 6.074137D-01 MO Center= 2.4D-01, -2.4D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.523117 7 C s 430 17.975808 16 N s 126 15.293682 5 C s 43 14.750270 2 N s 314 -13.467163 12 N s 130 -12.962126 5 C s 343 11.250983 13 O s 257 10.867621 10 C px 133 9.719593 5 C pz 199 9.307766 8 C px Vector 161 Occ=0.000000D+00 E= 6.160930D-01 MO Center= -5.3D-01, -4.1D-01, -9.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 13.245705 2 N px 132 -12.954639 5 C py 286 12.510718 11 C px 14 -11.382149 1 O s 343 -11.165141 13 O s 72 11.105991 3 O s 169 10.686522 7 C s 316 10.545612 12 N py 430 7.768644 16 N s 257 -7.425045 10 C px Vector 162 Occ=0.000000D+00 E= 6.214687D-01 MO Center= 6.9D-01, 1.4D-01, 4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 20.427665 12 N py 372 19.075372 14 O s 459 -18.882568 17 O s 343 -17.254939 13 O s 430 14.498142 16 N s 258 -11.586562 10 C py 200 -10.783565 8 C py 103 -10.330591 4 C py 132 10.175104 5 C py 14 9.889545 1 O s Vector 163 Occ=0.000000D+00 E= 6.375114D-01 MO Center= -4.2D-01, -9.6D-01, -4.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.534155 1 O s 72 -17.503785 3 O s 44 -17.173203 2 N px 45 8.083449 2 N py 430 -8.109755 16 N s 316 -7.930614 12 N py 132 7.717360 5 C py 286 -7.745125 11 C px 46 -7.473910 2 N pz 223 -6.556812 9 C s Vector 164 Occ=0.000000D+00 E= 6.406545D-01 MO Center= -1.1D-01, -2.2D-01, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.063389 7 C s 72 -7.498429 3 O s 257 6.989433 10 C px 43 6.485079 2 N s 488 -6.460434 18 O s 430 6.280340 16 N s 126 -5.812783 5 C s 199 5.830789 8 C px 165 5.419041 7 C s 223 5.384947 9 C s Vector 165 Occ=0.000000D+00 E= 6.456436D-01 MO Center= 1.8D-01, 3.5D-01, -9.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -16.866135 18 O s 459 15.627338 17 O s 372 14.202426 14 O s 431 -12.341534 16 N px 316 11.853088 12 N py 343 -10.181363 13 O s 228 -9.380009 9 C px 432 -8.914011 16 N py 169 8.866424 7 C s 433 -7.437248 16 N pz Vector 166 Occ=0.000000D+00 E= 6.574442D-01 MO Center= 6.7D-02, -6.0D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.690585 7 C s 72 -11.983834 3 O s 316 -10.930347 12 N py 43 10.851111 2 N s 102 10.287584 4 C px 44 -10.069884 2 N px 133 10.056880 5 C pz 372 -9.089656 14 O s 343 8.573084 13 O s 459 -8.101740 17 O s Vector 167 Occ=0.000000D+00 E= 6.644637D-01 MO Center= -1.0D+00, -1.7D-01, -1.3D+00, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.685878 7 C s 459 9.422091 17 O s 430 -9.141928 16 N s 43 -8.152209 2 N s 165 8.156248 7 C s 252 -7.163366 10 C s 200 7.014619 8 C py 103 -6.157313 4 C py 194 5.817084 8 C s 431 -5.784194 16 N px Vector 168 Occ=0.000000D+00 E= 6.667733D-01 MO Center= -1.0D+00, -2.6D-01, -5.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.062322 2 N s 97 -13.917144 4 C s 14 -11.196482 1 O s 488 -9.784044 18 O s 431 -8.383906 16 N px 459 8.079025 17 O s 44 7.507166 2 N px 132 -7.338965 5 C py 103 6.784500 4 C py 194 6.207148 8 C s Vector 169 Occ=0.000000D+00 E= 6.752188D-01 MO Center= -7.4D-01, 2.8D-01, -1.6D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.875582 7 C s 165 10.697577 7 C s 133 8.369879 5 C pz 223 -8.219016 9 C s 194 6.985564 8 C s 130 -6.537071 5 C s 459 6.452782 17 O s 431 -6.262888 16 N px 488 -5.604471 18 O s 14 5.109943 1 O s Vector 170 Occ=0.000000D+00 E= 6.773817D-01 MO Center= -6.5D-01, -1.7D-01, -1.1D+00, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.365482 7 C s 133 8.070097 5 C pz 130 -7.737896 5 C s 430 6.936802 16 N s 199 5.383316 8 C px 72 -5.149303 3 O s 165 5.150588 7 C s 459 -4.980418 17 O s 44 -4.948819 2 N px 102 4.858956 4 C px Vector 171 Occ=0.000000D+00 E= 6.873538D-01 MO Center= 4.5D-01, 4.3D-01, -9.7D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.796745 16 N s 252 8.304945 10 C s 194 -7.951140 8 C s 314 -5.068338 12 N s 131 -4.178988 5 C px 315 4.192179 12 N px 126 4.026928 5 C s 286 3.840294 11 C px 223 -3.691057 9 C s 281 3.627403 11 C s Vector 172 Occ=0.000000D+00 E= 6.907413D-01 MO Center= -3.2D-01, 2.3D-01, -5.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 12.197350 16 N s 316 11.945835 12 N py 286 10.581367 11 C px 44 10.526318 2 N px 72 10.550832 3 O s 343 -9.959049 13 O s 488 -9.611336 18 O s 14 -8.331633 1 O s 199 7.655852 8 C px 372 7.276063 14 O s Vector 173 Occ=0.000000D+00 E= 6.946065D-01 MO Center= -3.8D-01, 7.4D-01, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.633367 7 C s 130 -10.430500 5 C s 430 10.065368 16 N s 199 9.677220 8 C px 431 -9.446064 16 N px 488 -9.192299 18 O s 314 8.862661 12 N s 102 8.299165 4 C px 72 -7.816371 3 O s 133 7.641996 5 C pz Vector 174 Occ=0.000000D+00 E= 7.077038D-01 MO Center= -1.3D-02, 3.5D-01, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.754006 12 N s 126 6.978499 5 C s 252 -6.372048 10 C s 432 5.287101 16 N py 343 -5.032349 13 O s 194 4.913627 8 C s 229 4.478319 9 C py 43 -4.176173 2 N s 165 -4.166576 7 C s 459 -3.766211 17 O s Vector 175 Occ=0.000000D+00 E= 7.185035D-01 MO Center= -1.3D-01, 1.3D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -9.438720 12 N s 257 9.006657 10 C px 252 8.807141 10 C s 194 8.288188 8 C s 132 7.588432 5 C py 199 6.986601 8 C px 372 6.441221 14 O s 223 -6.395407 9 C s 228 -6.414193 9 C px 126 -5.998201 5 C s Vector 176 Occ=0.000000D+00 E= 7.291074D-01 MO Center= -2.9D-01, -1.4D-01, -6.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.402964 7 C s 126 -14.658168 5 C s 130 -12.467243 5 C s 165 12.277695 7 C s 133 9.016084 5 C pz 97 8.394890 4 C s 102 7.988245 4 C px 172 6.019723 7 C pz 316 -5.988515 12 N py 314 -5.956269 12 N s Vector 177 Occ=0.000000D+00 E= 7.315416D-01 MO Center= 2.2D-01, 2.3D-01, 1.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.509960 12 N s 546 7.448021 23 H s 252 -7.290429 10 C s 459 -4.786936 17 O s 372 -4.647962 14 O s 401 -4.190101 15 O s 431 3.886051 16 N px 257 -3.803417 10 C px 44 -3.759105 2 N px 343 -3.644739 13 O s Vector 178 Occ=0.000000D+00 E= 7.398577D-01 MO Center= -3.0D-01, -1.3D-01, -6.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.179312 7 C s 130 -11.193353 5 C s 43 9.631008 2 N s 133 9.189766 5 C pz 430 7.308848 16 N s 165 6.880426 7 C s 172 6.284675 7 C pz 198 -6.177804 8 C s 287 5.679608 11 C py 459 -5.658714 17 O s Vector 179 Occ=0.000000D+00 E= 7.480832D-01 MO Center= -1.5D-01, 1.8D-01, 2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.112396 5 C s 252 11.788325 10 C s 281 -9.289937 11 C s 131 -8.545483 5 C px 546 -7.658375 23 H s 314 -7.607091 12 N s 343 6.010181 13 O s 194 -5.970204 8 C s 287 5.926604 11 C py 430 5.661384 16 N s Vector 180 Occ=0.000000D+00 E= 7.590631D-01 MO Center= -2.0D-02, 8.5D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 12.977488 23 H s 401 -10.315387 15 O s 200 10.056472 8 C py 223 8.729338 9 C s 169 6.951461 7 C s 316 -6.075664 12 N py 372 -5.339725 14 O s 130 -5.311717 5 C s 132 -5.158495 5 C py 194 5.103749 8 C s Vector 181 Occ=0.000000D+00 E= 7.696997D-01 MO Center= -1.1D+00, -1.2D-01, -1.7D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 25.864675 7 C s 165 10.918230 7 C s 130 -8.845570 5 C s 131 8.134574 5 C px 286 6.509472 11 C px 516 -5.661898 20 H s 506 -5.274266 19 H s 257 -4.997583 10 C px 526 -4.714511 21 H s 194 -4.616410 8 C s Vector 182 Occ=0.000000D+00 E= 7.799533D-01 MO Center= 4.9D-02, -7.8D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.360631 7 C s 130 -13.797528 5 C s 43 12.801108 2 N s 430 9.904446 16 N s 133 9.720520 5 C pz 287 -8.420066 11 C py 546 -7.381005 23 H s 102 7.036218 4 C px 536 -6.909638 22 H s 199 6.568853 8 C px Vector 183 Occ=0.000000D+00 E= 8.006073D-01 MO Center= 6.1D-02, -3.5D-01, 3.7D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.519624 7 C s 223 9.271274 9 C s 401 -6.766836 15 O s 131 -6.568063 5 C px 252 -5.164331 10 C s 281 4.987774 11 C s 133 4.939341 5 C pz 165 4.329422 7 C s 43 4.056004 2 N s 199 3.956304 8 C px Vector 184 Occ=0.000000D+00 E= 8.074619D-01 MO Center= 2.6D-01, -2.1D-01, 8.3D-03, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.662586 7 C s 130 -15.734151 5 C s 43 11.965677 2 N s 102 10.625785 4 C px 133 10.396025 5 C pz 199 8.153493 8 C px 281 -6.835283 11 C s 430 6.619920 16 N s 72 -6.570194 3 O s 198 -5.993616 8 C s Vector 185 Occ=0.000000D+00 E= 8.107971D-01 MO Center= -1.3D-01, -4.7D-01, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.056204 4 C s 43 -14.331691 2 N s 430 12.649221 16 N s 252 -11.256348 10 C s 314 9.750189 12 N s 223 9.194361 9 C s 194 -9.088926 8 C s 401 -6.611872 15 O s 488 -6.353750 18 O s 546 6.190086 23 H s Vector 186 Occ=0.000000D+00 E= 8.270543D-01 MO Center= -2.3D-01, 1.3D-02, -2.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.407722 16 N s 169 12.121755 7 C s 194 -10.074372 8 C s 165 9.855506 7 C s 130 -7.669713 5 C s 199 6.559976 8 C px 102 5.466234 4 C px 223 4.888851 9 C s 133 4.425663 5 C pz 129 4.355809 5 C pz Vector 187 Occ=0.000000D+00 E= 8.375386D-01 MO Center= 4.5D-01, 2.8D-01, 6.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.207308 9 C s 310 -7.417606 12 N s 195 -6.634822 8 C px 430 -6.394451 16 N s 194 -5.931693 8 C s 97 -5.864097 4 C s 224 -5.414203 9 C px 229 5.127869 9 C py 169 -4.874912 7 C s 165 4.472587 7 C s Vector 188 Occ=0.000000D+00 E= 8.482496D-01 MO Center= 3.5D-01, -6.0D-01, 7.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 17.751395 10 C s 43 -12.026177 2 N s 130 11.445438 5 C s 169 -10.691595 7 C s 314 -10.039831 12 N s 281 -6.999647 11 C s 223 -6.648424 9 C s 97 6.567059 4 C s 546 5.704961 23 H s 198 5.648837 8 C s Vector 189 Occ=0.000000D+00 E= 8.497025D-01 MO Center= 2.6D-01, 2.4D-01, 1.6D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.485893 7 C s 169 8.746851 7 C s 430 7.422431 16 N s 130 -6.229420 5 C s 194 -5.718972 8 C s 546 5.686579 23 H s 199 5.627872 8 C px 314 -5.345132 12 N s 401 -5.065926 15 O s 43 4.928865 2 N s Vector 190 Occ=0.000000D+00 E= 8.677493D-01 MO Center= 5.5D-01, -3.3D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -10.784171 9 C s 194 9.994285 8 C s 430 -6.645494 16 N s 39 6.608790 2 N s 97 -6.109014 4 C s 310 -6.088154 12 N s 488 4.687528 18 O s 546 -4.623947 23 H s 130 4.387346 5 C s 281 3.779948 11 C s Vector 191 Occ=0.000000D+00 E= 8.711764D-01 MO Center= 2.7D-01, 8.2D-01, 1.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 -6.907860 23 H s 223 6.352430 9 C s 314 -5.333041 12 N s 401 5.260133 15 O s 165 -5.123698 7 C s 281 -4.336618 11 C s 254 -4.029412 10 C py 194 3.855379 8 C s 257 3.852295 10 C px 169 -3.490393 7 C s Vector 192 Occ=0.000000D+00 E= 8.840062D-01 MO Center= -4.6D-01, -2.6D-01, -3.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.683923 4 C s 126 -12.132303 5 C s 169 11.154406 7 C s 165 11.037546 7 C s 223 -10.302933 9 C s 194 8.745355 8 C s 133 6.978842 5 C pz 43 -4.892267 2 N s 282 4.705004 11 C px 401 4.567668 15 O s Vector 193 Occ=0.000000D+00 E= 8.860801D-01 MO Center= -6.0D-01, 1.8D-01, -4.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -8.558505 16 N s 165 8.451287 7 C s 43 8.137718 2 N s 252 6.938356 10 C s 97 -6.602787 4 C s 130 -5.987484 5 C s 430 5.542783 16 N s 223 -4.536624 9 C s 126 -4.330558 5 C s 199 4.010479 8 C px Vector 194 Occ=0.000000D+00 E= 8.924882D-01 MO Center= -5.2D-02, -2.4D-01, 2.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 7.800122 23 H s 281 6.929169 11 C s 98 -6.828071 4 C px 128 6.333057 5 C py 195 6.322243 8 C px 223 -5.990614 9 C s 401 -5.883437 15 O s 39 -5.795869 2 N s 426 5.602332 16 N s 430 5.518942 16 N s Vector 195 Occ=0.000000D+00 E= 9.068635D-01 MO Center= -3.9D-01, 1.9D-01, -1.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.905805 11 C s 97 -9.185929 4 C s 254 5.299734 10 C py 165 -4.807352 7 C s 426 -4.501443 16 N s 45 4.013952 2 N py 225 3.931555 9 C py 224 -3.829746 9 C px 132 3.808485 5 C py 196 -3.583821 8 C py Vector 196 Occ=0.000000D+00 E= 9.116915D-01 MO Center= 3.5D-01, 3.5D-01, 2.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.093742 11 C s 257 6.189636 10 C px 224 -6.040679 9 C px 252 -5.870321 10 C s 254 5.817157 10 C py 546 4.932989 23 H s 199 4.805505 8 C px 228 -4.801822 9 C px 283 4.325754 11 C py 126 4.043607 5 C s Vector 197 Occ=0.000000D+00 E= 9.206013D-01 MO Center= 4.7D-02, -1.2D-01, -4.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 22.605454 11 C s 252 -13.916523 10 C s 97 -11.081988 4 C s 98 -8.889551 4 C px 401 7.134258 15 O s 546 -7.147231 23 H s 430 -6.306502 16 N s 43 -6.237569 2 N s 102 -5.226094 4 C px 199 -4.845957 8 C px Vector 198 Occ=0.000000D+00 E= 9.325765D-01 MO Center= -5.0D-01, 5.2D-01, -4.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.797114 7 C s 194 -10.354336 8 C s 169 -9.417870 7 C s 223 8.768933 9 C s 401 -6.347168 15 O s 546 5.505635 23 H s 459 -5.047550 17 O s 130 4.595699 5 C s 97 -4.467903 4 C s 129 4.404146 5 C pz Vector 199 Occ=0.000000D+00 E= 9.593255D-01 MO Center= 6.2D-02, -2.1D-01, 2.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.474062 16 N s 39 5.481608 2 N s 401 -5.106049 15 O s 225 5.025223 9 C py 430 4.710017 16 N s 252 4.411193 10 C s 43 4.346660 2 N s 196 -3.923224 8 C py 253 -3.396562 10 C px 194 -3.299883 8 C s Vector 200 Occ=0.000000D+00 E= 9.674297D-01 MO Center= -1.5D-01, -4.7D-01, -3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.798059 7 C s 133 9.203399 5 C pz 39 7.154728 2 N s 130 -6.139704 5 C s 310 5.067299 12 N s 281 -4.783713 11 C s 401 -4.801779 15 O s 99 4.631725 4 C py 199 4.625765 8 C px 43 4.589875 2 N s Vector 201 Occ=0.000000D+00 E= 9.845809D-01 MO Center= 1.1D+00, -3.9D-02, 3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.408373 7 C s 133 3.555481 5 C pz 259 3.471472 10 C pz 223 -3.170136 9 C s 317 -3.006773 12 N pz 316 -2.881651 12 N py 102 2.706872 4 C px 103 2.513537 4 C py 426 2.493960 16 N s 287 -2.232299 11 C py Vector 202 Occ=0.000000D+00 E= 9.909987D-01 MO Center= -1.0D+00, -4.0D-02, -6.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 -3.931270 8 C py 132 3.596593 5 C py 201 2.933359 8 C pz 104 -2.826455 4 C pz 401 2.807659 15 O s 252 -2.721229 10 C s 196 2.412768 8 C py 432 2.282546 16 N py 103 -2.233786 4 C py 546 -2.148259 23 H s Vector 203 Occ=0.000000D+00 E= 9.997723D-01 MO Center= -7.4D-01, -7.1D-02, -5.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.391819 10 C s 254 4.110543 10 C py 310 -4.033889 12 N s 223 -3.988428 9 C s 201 3.930547 8 C pz 104 -3.772353 4 C pz 257 3.667175 10 C px 102 3.564224 4 C px 286 -3.206254 11 C px 44 -3.149437 2 N px Vector 204 Occ=0.000000D+00 E= 1.014508D+00 MO Center= -3.0D-01, 2.1D-02, -6.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.018544 10 C s 225 5.882784 9 C py 401 -5.824951 15 O s 97 5.715882 4 C s 281 -5.227564 11 C s 430 5.199817 16 N s 310 -4.374906 12 N s 39 -4.283021 2 N s 196 -4.028972 8 C py 99 -3.003526 4 C py Vector 205 Occ=0.000000D+00 E= 1.024367D+00 MO Center= 5.0D-02, -4.3D-01, -2.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.335828 8 C s 426 -6.502406 16 N s 314 -5.946635 12 N s 43 5.870829 2 N s 126 -5.674219 5 C s 310 -5.505167 12 N s 132 4.348252 5 C py 253 4.344116 10 C px 98 -4.272251 4 C px 281 4.157492 11 C s Vector 206 Occ=0.000000D+00 E= 1.033243D+00 MO Center= 6.3D-01, 1.8D-01, 3.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.472247 9 C s 254 -7.828868 10 C py 252 -7.596193 10 C s 126 -6.861581 5 C s 224 4.296085 9 C px 282 -3.966242 11 C px 314 3.691551 12 N s 431 3.680592 16 N px 401 -3.659204 15 O s 281 -3.461551 11 C s Vector 207 Occ=0.000000D+00 E= 1.048299D+00 MO Center= 1.5D+00, 2.1D-01, 4.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.441382 5 C s 310 -8.654325 12 N s 314 7.763003 12 N s 254 -5.419421 10 C py 252 5.260043 10 C s 165 -5.035192 7 C s 311 4.828279 12 N px 196 4.565626 8 C py 253 4.581993 10 C px 225 -4.234557 9 C py Vector 208 Occ=0.000000D+00 E= 1.049994D+00 MO Center= -1.1D+00, -8.1D-01, -6.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.813408 2 N s 126 9.699186 5 C s 39 -6.635207 2 N s 430 -5.605072 16 N s 99 -4.720718 4 C py 14 -4.420118 1 O s 195 4.120651 8 C px 223 -4.115854 9 C s 97 3.982885 4 C s 41 -3.702141 2 N py Vector 209 Occ=0.000000D+00 E= 1.058565D+00 MO Center= -2.2D-01, 4.7D-01, 3.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.757111 5 C s 252 -11.822243 10 C s 430 10.864136 16 N s 194 -8.311112 8 C s 225 -5.844830 9 C py 97 -5.616067 4 C s 459 -5.341718 17 O s 99 -4.805583 4 C py 228 4.706656 9 C px 223 4.456497 9 C s Vector 210 Occ=0.000000D+00 E= 1.070920D+00 MO Center= 1.1D-01, -4.3D-02, -1.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.708114 5 C s 281 -7.233913 11 C s 169 -7.150949 7 C s 165 -5.616302 7 C s 130 5.123768 5 C s 224 4.945870 9 C px 43 -4.719661 2 N s 194 4.619976 8 C s 133 -4.456025 5 C pz 97 -4.400618 4 C s Vector 211 Occ=0.000000D+00 E= 1.082354D+00 MO Center= 7.5D-02, 1.3D-01, -3.4D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.284018 8 C s 426 -7.647270 16 N s 165 5.978289 7 C s 196 4.813647 8 C py 223 -4.795424 9 C s 169 4.508404 7 C s 126 -4.319268 5 C s 253 -4.152094 10 C px 431 -3.954054 16 N px 199 3.819394 8 C px Vector 212 Occ=0.000000D+00 E= 1.106529D+00 MO Center= 3.0D-01, 1.2D+00, 1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.365309 5 C s 224 11.208925 9 C px 194 10.445618 8 C s 169 -8.330204 7 C s 252 -7.878125 10 C s 426 -7.757170 16 N s 196 7.409157 8 C py 254 -6.028545 10 C py 430 -5.763367 16 N s 165 -5.508793 7 C s Vector 213 Occ=0.000000D+00 E= 1.116934D+00 MO Center= 2.1D-01, -1.2D-01, 2.0D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.977599 11 C s 97 -6.459578 4 C s 310 -6.214219 12 N s 253 5.731644 10 C px 194 -5.595299 8 C s 252 -5.443321 10 C s 43 5.177208 2 N s 223 5.155795 9 C s 430 -4.431052 16 N s 99 4.224168 4 C py Vector 214 Occ=0.000000D+00 E= 1.124702D+00 MO Center= 1.5D-01, 6.8D-02, 5.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.161083 5 C s 169 -7.628999 7 C s 194 -7.568098 8 C s 43 -6.771401 2 N s 99 -6.320769 4 C py 254 5.035172 10 C py 130 4.669018 5 C s 283 4.590714 11 C py 224 -4.264322 9 C px 282 3.842156 11 C px Vector 215 Occ=0.000000D+00 E= 1.144367D+00 MO Center= -4.2D-01, -4.6D-01, -3.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.146830 9 C s 252 -10.498648 10 C s 97 -9.008431 4 C s 126 -8.832199 5 C s 253 8.494574 10 C px 281 8.402050 11 C s 430 6.734415 16 N s 43 -5.556208 2 N s 132 -5.393529 5 C py 39 5.156867 2 N s Vector 216 Occ=0.000000D+00 E= 1.154150D+00 MO Center= 4.2D-01, -1.5D-01, 3.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.842015 8 C s 126 -11.025965 5 C s 97 10.219468 4 C s 281 -9.178297 11 C s 223 -7.412921 9 C s 253 -5.938026 10 C px 43 5.405439 2 N s 282 4.406477 11 C px 196 -4.152864 8 C py 225 4.076146 9 C py Vector 217 Occ=0.000000D+00 E= 1.161224D+00 MO Center= -4.2D-01, -4.0D-01, -4.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.613158 5 C s 310 8.926508 12 N s 252 -8.397128 10 C s 43 5.676672 2 N s 39 -5.630982 2 N s 196 5.458246 8 C py 253 -4.957459 10 C px 131 -4.394675 5 C px 99 -3.576126 4 C py 132 3.509468 5 C py Vector 218 Occ=0.000000D+00 E= 1.172519D+00 MO Center= -3.4D-01, -1.1D-01, -3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.987701 5 C s 169 4.955622 7 C s 426 -4.704036 16 N s 224 -4.364658 9 C px 194 -4.002069 8 C s 195 -3.572734 8 C px 310 -3.417846 12 N s 368 2.688425 14 O s 200 2.535707 8 C py 287 -2.470083 11 C py Vector 219 Occ=0.000000D+00 E= 1.175427D+00 MO Center= 1.5D+00, -2.5D-01, 4.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.859640 10 C s 343 -4.825681 13 O s 430 -4.647313 16 N s 311 3.435856 12 N px 314 3.375498 12 N s 281 -3.256462 11 C s 372 -3.244588 14 O s 310 2.936203 12 N s 286 2.724039 11 C px 488 2.481872 18 O s Vector 220 Occ=0.000000D+00 E= 1.186085D+00 MO Center= -2.8D-01, 3.6D-01, -4.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.085055 9 C s 252 -11.744550 10 C s 126 11.379621 5 C s 281 11.013558 11 C s 97 -9.458963 4 C s 165 8.230422 7 C s 253 7.599617 10 C px 225 -7.545984 9 C py 196 7.432252 8 C py 426 -7.157928 16 N s Vector 221 Occ=0.000000D+00 E= 1.188143D+00 MO Center= -5.0D-01, -3.3D-01, -2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.977015 2 N s 426 5.592433 16 N s 165 5.069662 7 C s 195 4.165993 8 C px 401 -3.961850 15 O s 127 -3.872146 5 C px 43 3.630412 2 N s 14 -3.603931 1 O s 72 -3.432840 3 O s 126 -3.242105 5 C s Vector 222 Occ=0.000000D+00 E= 1.193067D+00 MO Center= -6.6D-01, 1.1D+00, -5.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.100758 5 C s 97 -8.103961 4 C s 426 -7.853525 16 N s 459 6.942366 17 O s 281 4.695088 11 C s 430 -4.554811 16 N s 99 -4.447288 4 C py 127 4.389256 5 C px 196 4.380119 8 C py 39 -4.024539 2 N s Vector 223 Occ=0.000000D+00 E= 1.199198D+00 MO Center= -3.2D-02, -1.6D+00, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.359108 7 C s 165 5.131396 7 C s 194 -4.458816 8 C s 281 3.932952 11 C s 223 3.766260 9 C s 310 -3.526350 12 N s 430 -3.376516 16 N s 43 3.233867 2 N s 343 3.230916 13 O s 126 -2.999261 5 C s Vector 224 Occ=0.000000D+00 E= 1.205765D+00 MO Center= -1.4D-01, -3.0D-02, -9.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.733734 11 C s 252 7.665633 10 C s 223 -6.773895 9 C s 253 -5.346088 10 C px 194 5.015142 8 C s 283 -3.898251 11 C py 39 3.402942 2 N s 43 3.383925 2 N s 225 3.246193 9 C py 103 2.977274 4 C py Vector 225 Occ=0.000000D+00 E= 1.210096D+00 MO Center= 6.7D-01, -1.3D+00, 9.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.946297 5 C s 97 -5.546442 4 C s 165 -3.840539 7 C s 43 -3.284822 2 N s 194 2.977529 8 C s 223 -2.759320 9 C s 169 -2.723936 7 C s 257 2.736639 10 C px 228 -2.491652 9 C px 286 -2.461560 11 C px Vector 226 Occ=0.000000D+00 E= 1.214393D+00 MO Center= 6.7D-02, 1.1D-01, 1.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.514762 7 C s 39 -6.157363 2 N s 426 5.820605 16 N s 165 5.432251 7 C s 99 -4.968618 4 C py 132 4.916613 5 C py 223 4.852559 9 C s 130 -4.354384 5 C s 281 4.264451 11 C s 133 4.214159 5 C pz Vector 227 Occ=0.000000D+00 E= 1.226879D+00 MO Center= -5.4D-01, -9.0D-01, -4.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.035809 2 N s 72 -8.001696 3 O s 39 6.375665 2 N s 165 -6.071405 7 C s 281 5.899152 11 C s 103 5.397832 4 C py 194 -5.252752 8 C s 287 -4.972850 11 C py 314 4.510425 12 N s 14 -4.103243 1 O s Vector 228 Occ=0.000000D+00 E= 1.228961D+00 MO Center= 3.0D-01, 1.3D+00, 3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.747976 9 C s 252 -6.031550 10 C s 194 -5.285897 8 C s 253 4.839546 10 C px 126 4.533008 5 C s 97 -4.079253 4 C s 310 -4.096372 12 N s 225 -3.930611 9 C py 201 -3.409300 8 C pz 200 2.744823 8 C py Vector 229 Occ=0.000000D+00 E= 1.232268D+00 MO Center= 1.1D+00, 3.6D-01, 2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -5.222445 14 O s 165 5.185596 7 C s 169 4.393487 7 C s 316 -3.796240 12 N py 194 3.724749 8 C s 312 -3.600522 12 N py 126 -3.310461 5 C s 426 -3.287225 16 N s 310 3.234817 12 N s 14 3.083658 1 O s Vector 230 Occ=0.000000D+00 E= 1.238884D+00 MO Center= -7.6D-02, 8.3D-01, 1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 12.040398 16 N s 314 6.832906 12 N s 169 5.958990 7 C s 488 -5.553795 18 O s 200 -5.422957 8 C py 281 4.689766 11 C s 343 -4.378120 13 O s 459 -4.397995 17 O s 130 -4.039176 5 C s 133 4.051723 5 C pz Vector 231 Occ=0.000000D+00 E= 1.241628D+00 MO Center= 6.1D-01, 4.7D-01, 3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 16.236778 10 C s 281 -10.729932 11 C s 283 -6.614172 11 C py 253 -6.316802 10 C px 39 6.213134 2 N s 225 4.925683 9 C py 99 4.799676 4 C py 546 -4.322585 23 H s 195 -4.201246 8 C px 169 3.801633 7 C s Vector 232 Occ=0.000000D+00 E= 1.249129D+00 MO Center= 8.3D-02, 2.0D-01, 7.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.432851 5 C s 281 6.928845 11 C s 97 -6.183832 4 C s 194 -5.602519 8 C s 99 -4.604178 4 C py 223 4.310420 9 C s 253 4.320641 10 C px 426 4.310578 16 N s 310 -4.131761 12 N s 132 3.434870 5 C py Vector 233 Occ=0.000000D+00 E= 1.257969D+00 MO Center= -6.7D-01, -4.3D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.689541 8 C s 43 -6.982159 2 N s 14 6.925221 1 O s 281 -6.393762 11 C s 97 6.312120 4 C s 126 -5.348454 5 C s 310 5.153965 12 N s 252 -5.108305 10 C s 314 4.833302 12 N s 372 -4.809750 14 O s Vector 234 Occ=0.000000D+00 E= 1.260559D+00 MO Center= 2.1D-01, 2.0D-01, -6.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.392670 9 C s 194 -12.164472 8 C s 169 -7.351491 7 C s 97 -5.739102 4 C s 126 5.662682 5 C s 310 -5.453204 12 N s 253 5.414098 10 C px 459 -5.301636 17 O s 372 -5.060977 14 O s 165 -5.027766 7 C s Vector 235 Occ=0.000000D+00 E= 1.265052D+00 MO Center= 7.7D-01, -8.6D-03, 9.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.211702 8 C s 372 -7.844482 14 O s 314 7.705180 12 N s 43 -6.895769 2 N s 223 -6.001103 9 C s 72 4.942597 3 O s 310 4.830771 12 N s 426 -3.915955 16 N s 224 3.710509 9 C px 257 -3.475922 10 C px Vector 236 Occ=0.000000D+00 E= 1.269557D+00 MO Center= -6.3D-01, 5.5D-01, 6.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -8.787682 18 O s 72 8.461524 3 O s 431 -6.276763 16 N px 223 5.964584 9 C s 44 5.932647 2 N px 169 -5.759216 7 C s 343 -5.020635 13 O s 316 4.910071 12 N py 14 -4.820852 1 O s 372 4.841607 14 O s Vector 237 Occ=0.000000D+00 E= 1.283297D+00 MO Center= -3.6D-01, -6.7D-01, -3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 8.052279 10 C s 430 7.160417 16 N s 169 6.614220 7 C s 223 -6.640249 9 C s 97 -6.181417 4 C s 488 -5.700788 18 O s 195 5.528167 8 C px 130 -5.355920 5 C s 426 5.200213 16 N s 199 5.131211 8 C px Vector 238 Occ=0.000000D+00 E= 1.288416D+00 MO Center= -4.6D-01, -5.8D-01, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.811759 2 N s 459 8.021294 17 O s 14 -7.933763 1 O s 39 7.920037 2 N s 126 -7.056706 5 C s 488 -7.048117 18 O s 372 -6.847730 14 O s 169 6.633094 7 C s 99 6.277140 4 C py 281 -6.289281 11 C s Vector 239 Occ=0.000000D+00 E= 1.290849D+00 MO Center= -5.6D-02, -3.7D-01, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.063390 5 C s 314 6.877349 12 N s 459 6.786169 17 O s 372 -6.625454 14 O s 43 -5.921016 2 N s 97 -5.138243 4 C s 194 -4.994357 8 C s 252 4.932422 10 C s 432 -4.947552 16 N py 131 -4.409706 5 C px Vector 240 Occ=0.000000D+00 E= 1.299084D+00 MO Center= -1.7D-01, -2.4D-01, -8.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.281413 12 N s 169 9.381837 7 C s 72 8.222249 3 O s 343 -7.929477 13 O s 97 6.695902 4 C s 281 -6.351672 11 C s 488 5.731893 18 O s 44 5.565227 2 N px 14 -5.336455 1 O s 310 5.178721 12 N s Vector 241 Occ=0.000000D+00 E= 1.302639D+00 MO Center= -5.8D-01, -6.8D-01, -6.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.960384 5 C s 165 -9.556021 7 C s 169 -8.486388 7 C s 314 -6.601376 12 N s 43 6.264079 2 N s 343 5.977757 13 O s 133 -4.281526 5 C pz 257 3.933452 10 C px 130 3.905017 5 C s 103 3.636328 4 C py Vector 242 Occ=0.000000D+00 E= 1.311974D+00 MO Center= 1.9D-01, 3.7D-01, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.431188 8 C s 281 -9.312734 11 C s 343 8.133674 13 O s 223 -7.611826 9 C s 252 6.110675 10 C s 314 -4.705575 12 N s 283 -4.395450 11 C py 316 -4.401743 12 N py 195 4.251470 8 C px 224 3.791719 9 C px Vector 243 Occ=0.000000D+00 E= 1.318001D+00 MO Center= -1.1D+00, 6.5D-01, -2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.372497 17 O s 488 -7.969711 18 O s 223 -7.561740 9 C s 126 -7.197602 5 C s 430 -6.399829 16 N s 314 6.336647 12 N s 194 5.380176 8 C s 397 5.110275 15 O s 97 4.969052 4 C s 254 4.792773 10 C py Vector 244 Occ=0.000000D+00 E= 1.334242D+00 MO Center= 1.2D-01, 2.1D-01, -5.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 21.241830 11 C s 169 12.863995 7 C s 252 -8.534563 10 C s 72 7.640249 3 O s 343 7.567013 13 O s 314 -7.052352 12 N s 430 6.947439 16 N s 133 6.838719 5 C pz 223 -6.745820 9 C s 253 6.199826 10 C px Vector 245 Occ=0.000000D+00 E= 1.339045D+00 MO Center= 3.2D-01, 4.7D-02, 9.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 20.326694 4 C s 254 13.381293 10 C py 43 -10.179312 2 N s 282 10.227247 11 C px 224 -9.156840 9 C px 194 -8.494180 8 C s 223 -7.563170 9 C s 225 6.067075 9 C py 98 5.819601 4 C px 14 5.143772 1 O s Vector 246 Occ=0.000000D+00 E= 1.341009D+00 MO Center= -4.0D-01, -4.9D-01, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.166014 7 C s 43 10.302479 2 N s 14 -9.921875 1 O s 133 7.409149 5 C pz 252 -7.275930 10 C s 130 -6.163323 5 C s 314 5.918084 12 N s 223 5.658469 9 C s 72 4.835615 3 O s 343 -4.635171 13 O s Vector 247 Occ=0.000000D+00 E= 1.354411D+00 MO Center= 4.8D-02, 3.2D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 13.895696 16 N s 223 -12.212323 9 C s 488 -9.848951 18 O s 126 8.429385 5 C s 372 -7.278202 14 O s 252 -6.808042 10 C s 195 6.384398 8 C px 281 5.833534 11 C s 316 -5.758039 12 N py 455 5.539165 17 O s Vector 248 Occ=0.000000D+00 E= 1.356662D+00 MO Center= -6.2D-01, -1.3D+00, -3.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.255292 2 N s 126 -8.497531 5 C s 430 8.445379 16 N s 68 7.216965 3 O s 14 -6.974361 1 O s 372 -6.329626 14 O s 459 -5.996367 17 O s 103 5.762519 4 C py 314 5.265976 12 N s 281 -5.144631 11 C s Vector 249 Occ=0.000000D+00 E= 1.368584D+00 MO Center= 5.8D-01, 1.7D-01, 3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.540507 1 O s 430 7.810575 16 N s 459 -7.339022 17 O s 98 6.722102 4 C px 252 -6.679054 10 C s 282 6.609092 11 C px 126 6.525370 5 C s 372 -6.324831 14 O s 314 6.142665 12 N s 195 -5.349380 8 C px Vector 250 Occ=0.000000D+00 E= 1.376971D+00 MO Center= -4.5D-01, 1.4D+00, -2.4D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.841686 16 N s 459 -12.141470 17 O s 169 10.727687 7 C s 43 8.808599 2 N s 126 -7.384182 5 C s 484 7.038582 18 O s 432 6.829352 16 N py 200 -6.631030 8 C py 199 6.491310 8 C px 130 -5.889242 5 C s Vector 251 Occ=0.000000D+00 E= 1.378619D+00 MO Center= 3.5D-01, 9.0D-03, 2.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.985616 11 C s 314 -9.249557 12 N s 43 -8.526819 2 N s 343 8.506325 13 O s 72 7.787294 3 O s 98 -7.188797 4 C px 97 -6.681900 4 C s 225 5.986931 9 C py 257 5.393019 10 C px 252 5.221880 10 C s Vector 252 Occ=0.000000D+00 E= 1.386106D+00 MO Center= -1.9D-01, -7.1D-01, -1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.313588 4 C s 223 -10.088163 9 C s 281 -9.312802 11 C s 282 9.075628 11 C px 14 7.724692 1 O s 254 7.587092 10 C py 252 -7.324218 10 C s 430 -7.265865 16 N s 98 7.082594 4 C px 459 6.672151 17 O s Vector 253 Occ=0.000000D+00 E= 1.393746D+00 MO Center= 6.3D-01, 4.8D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.529880 12 N s 343 -11.241609 13 O s 223 -7.982043 9 C s 339 6.973740 13 O s 488 -6.991527 18 O s 257 -5.544969 10 C px 430 5.550446 16 N s 316 4.767064 12 N py 254 -4.590063 10 C py 281 -4.360531 11 C s Vector 254 Occ=0.000000D+00 E= 1.404280D+00 MO Center= 1.5D-02, 6.1D-01, -1.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.451602 7 C s 314 -13.070674 12 N s 372 12.240202 14 O s 97 12.148500 4 C s 194 11.988407 8 C s 281 -10.231573 11 C s 126 -8.568836 5 C s 252 8.205760 10 C s 257 7.084304 10 C px 133 7.041936 5 C pz Vector 255 Occ=0.000000D+00 E= 1.411267D+00 MO Center= -5.4D-01, 2.7D-01, -3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 10.018830 17 O s 225 -7.801165 9 C py 223 7.639869 9 C s 126 7.338808 5 C s 72 7.184226 3 O s 132 -7.059148 5 C py 14 -6.719337 1 O s 44 6.608989 2 N px 252 -6.547206 10 C s 281 5.487739 11 C s Vector 256 Occ=0.000000D+00 E= 1.422310D+00 MO Center= -5.3D-01, -3.1D-02, -3.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.623550 18 O s 223 9.366071 9 C s 43 -9.180733 2 N s 97 8.711514 4 C s 459 -8.314421 17 O s 431 7.847632 16 N px 169 -6.401649 7 C s 165 -6.339920 7 C s 372 6.176121 14 O s 316 5.866667 12 N py Vector 257 Occ=0.000000D+00 E= 1.428720D+00 MO Center= -4.2D-01, -2.8D-02, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -17.762940 4 C s 43 16.569586 2 N s 488 10.061030 18 O s 126 8.182788 5 C s 397 7.861228 15 O s 14 -7.810630 1 O s 430 -7.487777 16 N s 225 -6.214280 9 C py 103 5.563611 4 C py 431 5.585000 16 N px Vector 258 Occ=0.000000D+00 E= 1.433256D+00 MO Center= -4.0D-01, -1.4D-01, -3.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.017909 2 N s 459 10.626392 17 O s 72 -9.856563 3 O s 488 -7.120616 18 O s 431 -5.776982 16 N px 68 5.581194 3 O s 430 -5.293591 16 N s 44 -5.127912 2 N px 455 -4.707184 17 O s 223 4.649797 9 C s Vector 259 Occ=0.000000D+00 E= 1.437294D+00 MO Center= -3.5D-01, -6.8D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.100843 5 C s 194 -15.767360 8 C s 72 -11.501766 3 O s 314 -10.427179 12 N s 14 10.217253 1 O s 44 -8.860994 2 N px 257 6.830224 10 C px 97 -6.767963 4 C s 165 6.378539 7 C s 430 6.272311 16 N s Vector 260 Occ=0.000000D+00 E= 1.442620D+00 MO Center= -9.4D-01, -2.1D-01, -5.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 19.078407 16 N s 281 -11.384105 11 C s 488 -9.604884 18 O s 72 9.481116 3 O s 44 7.670422 2 N px 169 7.425655 7 C s 254 -6.227699 10 C py 43 -5.381483 2 N s 194 -5.389376 8 C s 165 5.362273 7 C s Vector 261 Occ=0.000000D+00 E= 1.449065D+00 MO Center= 3.5D-01, -9.4D-02, 5.7D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 11.356044 10 C py 281 8.357122 11 C s 194 -6.727961 8 C s 14 5.802789 1 O s 430 5.456890 16 N s 283 4.639593 11 C py 224 -3.992673 9 C px 72 -3.914431 3 O s 44 -3.533971 2 N px 397 3.448057 15 O s Vector 262 Occ=0.000000D+00 E= 1.454295D+00 MO Center= 5.8D-01, -1.5D-01, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 14.508013 14 O s 316 13.224838 12 N py 281 12.654366 11 C s 343 -11.495741 13 O s 223 -8.337725 9 C s 430 7.629358 16 N s 194 7.428920 8 C s 488 -7.023499 18 O s 368 -6.499308 14 O s 14 6.129533 1 O s Vector 263 Occ=0.000000D+00 E= 1.463509D+00 MO Center= -3.8D-01, -6.9D-02, -7.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.145640 7 C s 97 15.690982 4 C s 126 -14.219825 5 C s 194 13.751222 8 C s 165 11.463044 7 C s 130 -10.499073 5 C s 133 10.530745 5 C pz 314 10.301168 12 N s 372 -7.223469 14 O s 257 -6.590836 10 C px Vector 264 Occ=0.000000D+00 E= 1.476530D+00 MO Center= 7.3D-01, 6.6D-02, 4.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 -12.297419 12 N py 194 12.205686 8 C s 343 11.854466 13 O s 430 -10.951489 16 N s 254 -8.926527 10 C py 223 8.322698 9 C s 372 -7.936621 14 O s 165 -7.419130 7 C s 72 -7.070290 3 O s 286 -6.900138 11 C px Vector 265 Occ=0.000000D+00 E= 1.486878D+00 MO Center= 1.6D-02, -4.7D-01, -3.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.894566 4 C s 281 -11.358152 11 C s 126 -10.298398 5 C s 194 9.697359 8 C s 169 -8.811121 7 C s 165 -7.103536 7 C s 223 -7.005145 9 C s 314 6.649798 12 N s 282 6.605103 11 C px 195 5.955585 8 C px Vector 266 Occ=0.000000D+00 E= 1.492935D+00 MO Center= 2.7D-01, 2.4D-01, 4.5D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.663130 9 C s 194 -7.041988 8 C s 97 -6.984468 4 C s 165 6.104077 7 C s 252 -5.271501 10 C s 372 -5.085482 14 O s 225 -4.978376 9 C py 397 4.562697 15 O s 368 4.350920 14 O s 430 4.202063 16 N s Vector 267 Occ=0.000000D+00 E= 1.496521D+00 MO Center= -3.2D-01, 1.2D-01, -7.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.266511 5 C s 223 6.712593 9 C s 254 -6.568213 10 C py 169 -6.082227 7 C s 281 -6.013720 11 C s 97 -5.709582 4 C s 224 4.558380 9 C px 196 4.438843 8 C py 426 -4.363398 16 N s 133 -4.128078 5 C pz Vector 268 Occ=0.000000D+00 E= 1.506800D+00 MO Center= -1.5D-01, -8.0D-01, -3.3D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.299083 5 C s 282 12.267549 11 C px 98 12.092647 4 C px 254 9.761106 10 C py 223 -9.205965 9 C s 281 -8.278604 11 C s 97 8.092349 4 C s 14 -6.695398 1 O s 10 6.653173 1 O s 100 6.298671 4 C pz Vector 269 Occ=0.000000D+00 E= 1.510625D+00 MO Center= -2.1D-01, 1.9D-01, -2.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 19.140971 10 C s 97 18.281133 4 C s 126 -17.935509 5 C s 281 -11.113788 11 C s 430 9.354312 16 N s 127 -7.936101 5 C px 459 -7.424089 17 O s 223 -7.023681 9 C s 225 6.457557 9 C py 253 -6.149711 10 C px Vector 270 Occ=0.000000D+00 E= 1.516777D+00 MO Center= 1.2D-01, -9.2D-01, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -11.204179 7 C s 72 10.886812 3 O s 43 -9.462202 2 N s 44 9.471546 2 N px 102 -8.590222 4 C px 126 8.279459 5 C s 165 -8.284161 7 C s 343 -7.917050 13 O s 316 7.487551 12 N py 254 7.106192 10 C py Vector 271 Occ=0.000000D+00 E= 1.526397D+00 MO Center= -1.6D-01, -4.8D-02, -8.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.074179 7 C s 430 8.663949 16 N s 459 -8.349299 17 O s 14 -5.972551 1 O s 43 5.473492 2 N s 432 5.290741 16 N py 194 -5.034478 8 C s 165 4.984407 7 C s 130 -4.634226 5 C s 200 -4.638138 8 C py Vector 272 Occ=0.000000D+00 E= 1.535021D+00 MO Center= -1.2D-01, 1.4D+00, 1.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 27.450153 9 C s 252 -19.572930 10 C s 281 11.144031 11 C s 194 -9.109207 8 C s 546 9.027334 23 H s 401 -7.904181 15 O s 488 -7.713514 18 O s 253 7.463653 10 C px 195 -7.205340 8 C px 455 -5.887944 17 O s Vector 273 Occ=0.000000D+00 E= 1.544014D+00 MO Center= -5.6D-01, 1.9D-01, -7.8D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 20.280637 5 C s 195 9.373463 8 C px 224 7.535635 9 C px 98 7.221938 4 C px 99 -6.627265 4 C py 281 -6.187213 11 C s 14 -6.097271 1 O s 43 6.091868 2 N s 223 -6.075701 9 C s 197 5.338471 8 C pz Vector 274 Occ=0.000000D+00 E= 1.548103D+00 MO Center= -1.2D-01, -2.2D-01, 3.5D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 22.595407 10 C s 281 -17.598017 11 C s 126 -17.370627 5 C s 97 16.422805 4 C s 283 -7.268692 11 C py 169 6.954677 7 C s 98 6.794436 4 C px 196 -6.534648 8 C py 195 -6.140437 8 C px 484 5.818758 18 O s Vector 275 Occ=0.000000D+00 E= 1.584845D+00 MO Center= -4.1D-01, 4.8D-01, -2.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -16.336547 9 C s 126 15.046267 5 C s 97 -12.955870 4 C s 194 11.305602 8 C s 281 9.978127 11 C s 99 -8.214044 4 C py 430 -7.236523 16 N s 195 5.904453 8 C px 283 5.420452 11 C py 129 4.853398 5 C pz Vector 276 Occ=0.000000D+00 E= 1.591059D+00 MO Center= -2.4D-01, -2.9D-01, -4.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -15.464544 11 C s 97 15.043803 4 C s 194 10.675537 8 C s 223 -10.635601 9 C s 252 7.791949 10 C s 98 6.423965 4 C px 282 6.071964 11 C px 195 4.818807 8 C px 224 4.509224 9 C px 165 -4.277017 7 C s Vector 277 Occ=0.000000D+00 E= 1.593294D+00 MO Center= 2.8D-01, -1.9D-01, 1.6D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 24.342972 11 C s 252 -17.439091 10 C s 165 -10.437629 7 C s 254 9.259249 10 C py 283 7.545417 11 C py 169 -7.155038 7 C s 430 -6.689331 16 N s 97 -6.053198 4 C s 194 5.634725 8 C s 129 -4.851368 5 C pz Vector 278 Occ=0.000000D+00 E= 1.602396D+00 MO Center= -4.7D-01, 1.8D-01, -3.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 25.326998 9 C s 126 23.969128 5 C s 194 -22.064331 8 C s 252 -20.279209 10 C s 169 -13.169532 7 C s 225 -10.935407 9 C py 43 -9.377682 2 N s 196 7.731114 8 C py 130 7.038250 5 C s 397 6.901675 15 O s Vector 279 Occ=0.000000D+00 E= 1.612066D+00 MO Center= 1.2D-01, 5.1D-01, 6.8D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 16.211604 8 C s 223 -16.188392 9 C s 126 -12.097862 5 C s 252 8.831401 10 C s 165 -7.887063 7 C s 169 -7.461267 7 C s 224 6.233646 9 C px 195 6.037784 8 C px 397 -5.757337 15 O s 225 5.579260 9 C py Vector 280 Occ=0.000000D+00 E= 1.620801D+00 MO Center= -6.3D-01, 5.5D-01, -6.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.244878 11 C s 169 -11.739469 7 C s 126 10.437371 5 C s 252 -9.044246 10 C s 97 -8.548794 4 C s 194 -8.578089 8 C s 130 7.569089 5 C s 133 -5.086107 5 C pz 99 -4.626025 4 C py 430 -4.388818 16 N s Vector 281 Occ=0.000000D+00 E= 1.625650D+00 MO Center= -7.2D-01, -6.1D-01, -5.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.605685 5 C s 223 -8.256532 9 C s 99 -7.587534 4 C py 283 6.171803 11 C py 254 6.066798 10 C py 165 5.636717 7 C s 252 -5.655164 10 C s 39 -5.288335 2 N s 129 4.862699 5 C pz 195 4.881567 8 C px Vector 282 Occ=0.000000D+00 E= 1.637222D+00 MO Center= -5.0D-01, -3.7D-01, -3.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.119592 5 C s 430 -6.264231 16 N s 196 5.890743 8 C py 426 -5.255710 16 N s 169 -5.071975 7 C s 225 -4.631276 9 C py 127 4.482570 5 C px 281 -4.444468 11 C s 130 4.303049 5 C s 165 -4.157374 7 C s Vector 283 Occ=0.000000D+00 E= 1.643838D+00 MO Center= -1.8D-01, -5.2D-01, -5.6D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.323438 5 C s 194 -13.219734 8 C s 223 10.685741 9 C s 252 -8.729515 10 C s 196 7.547604 8 C py 225 -5.857610 9 C py 426 -4.581629 16 N s 99 -4.397195 4 C py 169 4.378544 7 C s 397 4.346620 15 O s Vector 284 Occ=0.000000D+00 E= 1.659913D+00 MO Center= -7.7D-01, -1.3D-01, -5.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.944619 5 C s 281 10.776566 11 C s 252 -10.191835 10 C s 169 8.607526 7 C s 194 -6.349707 8 C s 196 5.867039 8 C py 165 5.284213 7 C s 130 -4.919740 5 C s 314 4.167537 12 N s 128 4.062593 5 C py Vector 285 Occ=0.000000D+00 E= 1.668349D+00 MO Center= 1.6D+00, 4.0D-02, 4.6D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.779944 5 C s 128 4.803223 5 C py 223 -4.009663 9 C s 97 3.834778 4 C s 43 -3.270412 2 N s 484 -3.265393 18 O s 196 3.235540 8 C py 195 3.091813 8 C px 455 2.866760 17 O s 98 -2.548035 4 C px Vector 286 Occ=0.000000D+00 E= 1.678218D+00 MO Center= 1.7D-01, 1.2D-01, -2.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.902109 4 C s 126 -7.140153 5 C s 43 -6.027283 2 N s 224 -5.782625 9 C px 195 -5.277474 8 C px 129 -5.082710 5 C pz 98 -4.891327 4 C px 430 -3.317576 16 N s 128 3.151804 5 C py 93 -3.052916 4 C s Vector 287 Occ=0.000000D+00 E= 1.684859D+00 MO Center= -3.1D-01, -1.0D-01, -3.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.838232 11 C s 223 -6.368222 9 C s 254 5.771803 10 C py 426 5.180298 16 N s 126 -5.013195 5 C s 165 -4.666953 7 C s 39 -4.606638 2 N s 430 4.577687 16 N s 252 4.513368 10 C s 196 -4.337910 8 C py Vector 288 Occ=0.000000D+00 E= 1.693857D+00 MO Center= -1.8D-01, 2.6D-01, -4.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.696152 5 C s 281 -8.012446 11 C s 165 -5.273631 7 C s 426 -4.981040 16 N s 122 -4.795159 5 C s 169 -4.741500 7 C s 310 4.310551 12 N s 196 4.110266 8 C py 145 -3.769026 5 C dzz 430 3.640807 16 N s Vector 289 Occ=0.000000D+00 E= 1.715454D+00 MO Center= -9.6D-01, -1.4D-01, -5.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.278992 8 C s 281 -8.711138 11 C s 97 7.432224 4 C s 126 6.777133 5 C s 426 -6.436801 16 N s 98 4.489935 4 C px 225 -4.490257 9 C py 252 4.376635 10 C s 43 -3.619242 2 N s 196 3.608819 8 C py Vector 290 Occ=0.000000D+00 E= 1.722674D+00 MO Center= -3.3D-01, -5.8D-01, -3.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.314472 9 C s 126 -8.960594 5 C s 281 8.573684 11 C s 225 -7.593846 9 C py 252 -7.622112 10 C s 426 -7.414862 16 N s 169 5.012206 7 C s 196 4.955095 8 C py 165 4.243802 7 C s 195 -4.192991 8 C px Vector 291 Occ=0.000000D+00 E= 1.727949D+00 MO Center= -1.7D-01, -1.0D+00, -1.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.897401 5 C s 194 -14.749495 8 C s 223 11.689743 9 C s 97 -9.516068 4 C s 281 8.537197 11 C s 39 8.175715 2 N s 252 -6.525055 10 C s 310 -5.595460 12 N s 253 5.064255 10 C px 224 -4.750463 9 C px Vector 292 Occ=0.000000D+00 E= 1.746775D+00 MO Center= 3.7D-01, -6.4D-01, -1.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.206860 9 C s 194 -9.404427 8 C s 310 -8.626269 12 N s 253 7.125456 10 C px 224 -6.594980 9 C px 126 -6.487993 5 C s 195 -5.677448 8 C px 225 -4.713666 9 C py 43 -4.541586 2 N s 397 4.230369 15 O s Vector 293 Occ=0.000000D+00 E= 1.762358D+00 MO Center= -9.8D-01, -5.7D-02, -6.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 13.681970 10 C s 223 -9.773539 9 C s 225 7.812769 9 C py 194 7.464930 8 C s 98 -7.206750 4 C px 283 -6.826326 11 C py 397 -6.133038 15 O s 253 -5.912826 10 C px 99 5.385736 4 C py 196 -5.075180 8 C py Vector 294 Occ=0.000000D+00 E= 1.776593D+00 MO Center= -7.8D-01, -6.3D-02, -7.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 -7.349279 10 C py 225 -7.285084 9 C py 196 6.886187 8 C py 126 5.812648 5 C s 224 5.374018 9 C px 282 -5.212366 11 C px 223 4.853403 9 C s 98 -4.328322 4 C px 194 -4.117059 8 C s 197 4.044467 8 C pz Vector 295 Occ=0.000000D+00 E= 1.792578D+00 MO Center= 1.3D-01, 9.6D-01, 1.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.193392 4 C s 196 8.019665 8 C py 169 -7.715655 7 C s 281 -7.715966 11 C s 427 -6.509790 16 N px 430 -5.327823 16 N s 484 -4.811735 18 O s 225 -4.373001 9 C py 165 -4.277875 7 C s 130 4.207873 5 C s Vector 296 Occ=0.000000D+00 E= 1.805248D+00 MO Center= -5.0D-01, 1.2D-01, -3.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 22.064099 5 C s 122 -7.122131 5 C s 140 -5.102411 5 C dxx 127 4.915449 5 C px 281 -4.622864 11 C s 224 4.443191 9 C px 39 -4.314379 2 N s 145 -3.986266 5 C dzz 196 3.894471 8 C py 165 -3.662228 7 C s Vector 297 Occ=0.000000D+00 E= 1.821248D+00 MO Center= 3.5D-01, -2.1D-01, -2.9D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.920118 11 C s 310 -7.232073 12 N s 224 -5.812567 9 C px 253 5.722867 10 C px 195 -5.569314 8 C px 126 4.834202 5 C s 196 -4.741874 8 C py 39 -4.564715 2 N s 223 4.555144 9 C s 99 -4.391077 4 C py Vector 298 Occ=0.000000D+00 E= 1.826446D+00 MO Center= 8.0D-01, -2.2D-01, 1.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.224155 10 C s 165 -3.493482 7 C s 131 -3.287822 5 C px 126 -2.975148 5 C s 97 2.939012 4 C s 98 -2.840624 4 C px 282 -2.323484 11 C px 254 -2.148038 10 C py 41 -2.034545 2 N py 546 2.023896 23 H s Vector 299 Occ=0.000000D+00 E= 1.846255D+00 MO Center= -3.4D-01, 3.0D-01, -1.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.386001 9 C s 426 -7.998393 16 N s 195 -6.054779 8 C px 97 -5.829654 4 C s 225 -4.800876 9 C py 196 4.379183 8 C py 310 -4.337301 12 N s 126 3.849581 5 C s 428 3.794209 16 N py 397 3.473318 15 O s Vector 300 Occ=0.000000D+00 E= 1.857478D+00 MO Center= -1.1D+00, -5.8D-02, -1.1D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 15.137107 7 C s 126 -12.748685 5 C s 161 -7.465167 7 C s 223 6.041811 9 C s 182 -5.487132 7 C dyy 179 -4.841990 7 C dxx 122 4.773426 5 C s 102 4.208290 4 C px 168 4.122431 7 C pz 143 3.946330 5 C dyy Vector 301 Occ=0.000000D+00 E= 1.868434D+00 MO Center= -6.6D-01, 1.1D-01, -2.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.415091 10 C s 126 5.827825 5 C s 223 -5.540430 9 C s 225 5.013076 9 C py 97 3.709628 4 C s 281 -3.372729 11 C s 122 -3.266474 5 C s 196 -3.070981 8 C py 397 -2.927613 15 O s 140 -2.759299 5 C dxx Vector 302 Occ=0.000000D+00 E= 1.894903D+00 MO Center= 3.8D-01, -3.6D-01, 2.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.679467 9 C s 126 6.501641 5 C s 281 5.492255 11 C s 253 5.200505 10 C px 426 -4.465303 16 N s 196 4.320402 8 C py 310 -4.311906 12 N s 195 -4.151709 8 C px 311 4.015367 12 N px 428 3.805682 16 N py Vector 303 Occ=0.000000D+00 E= 1.919514D+00 MO Center= -1.1D+00, -3.8D-01, -7.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.934754 5 C s 223 9.384968 9 C s 194 -8.572125 8 C s 281 7.895676 11 C s 252 -7.271646 10 C s 253 5.803661 10 C px 165 -5.717027 7 C s 97 -5.424565 4 C s 225 -4.337614 9 C py 161 3.912928 7 C s Vector 304 Occ=0.000000D+00 E= 1.951286D+00 MO Center= -1.4D-02, -1.3D+00, -1.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 12.233453 10 C px 310 -10.655911 12 N s 194 -10.537141 8 C s 223 10.291499 9 C s 126 8.797087 5 C s 39 7.894055 2 N s 97 -7.887787 4 C s 99 7.669976 4 C py 225 -7.216918 9 C py 252 -6.020660 10 C s Vector 305 Occ=0.000000D+00 E= 1.968068D+00 MO Center= 4.4D-01, -1.6D-01, 1.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.821405 5 C s 165 -4.594169 7 C s 310 -4.598524 12 N s 122 -4.202499 5 C s 97 -4.118761 4 C s 43 4.089759 2 N s 140 -4.002360 5 C dxx 430 3.821532 16 N s 39 -3.501447 2 N s 130 -3.358464 5 C s Vector 306 Occ=0.000000D+00 E= 1.981858D+00 MO Center= -2.0D-01, 5.6D-01, 3.9D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 10.965507 16 N s 196 -9.874022 8 C py 252 6.903358 10 C s 195 6.329060 8 C px 223 -6.270163 9 C s 428 -6.051449 16 N py 427 4.493365 16 N px 39 -4.271899 2 N s 225 4.206076 9 C py 281 -3.749045 11 C s Vector 307 Occ=0.000000D+00 E= 2.001677D+00 MO Center= 1.5D+00, -5.4D-01, 5.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.502974 9 C s 426 -6.026840 16 N s 254 -5.741757 10 C py 39 -5.554855 2 N s 312 5.347885 12 N py 310 -4.712126 12 N s 195 -4.600002 8 C px 368 3.876986 14 O s 41 -3.296273 2 N py 98 -3.124650 4 C px Vector 308 Occ=0.000000D+00 E= 2.023592D+00 MO Center= 1.6D-01, 2.3D-02, 6.9D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -11.051550 16 N s 281 10.213464 11 C s 310 -9.060225 12 N s 253 6.384908 10 C px 126 -5.492427 5 C s 196 4.305608 8 C py 98 -4.280584 4 C px 430 3.907223 16 N s 225 -3.820246 9 C py 128 3.774137 5 C py Vector 309 Occ=0.000000D+00 E= 2.031776D+00 MO Center= 5.3D-01, -9.3D-01, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.519584 2 N s 281 -9.090073 11 C s 223 8.427095 9 C s 426 -8.468549 16 N s 254 -7.408478 10 C py 310 5.876888 12 N s 126 5.778199 5 C s 43 -5.354742 2 N s 225 -5.308868 9 C py 196 4.998287 8 C py Vector 310 Occ=0.000000D+00 E= 2.048773D+00 MO Center= -9.5D-01, -7.8D-01, -2.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.356630 2 N s 426 -8.777100 16 N s 281 8.134468 11 C s 98 -6.114639 4 C px 196 5.295791 8 C py 99 5.194582 4 C py 97 -4.993940 4 C s 282 -4.865547 11 C px 43 -4.680104 2 N s 40 4.177655 2 N px Vector 311 Occ=0.000000D+00 E= 2.056964D+00 MO Center= 2.1D-01, -3.3D-01, 1.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 14.929752 12 N s 39 -12.202604 2 N s 426 -10.359700 16 N s 253 -5.894901 10 C px 97 5.839342 4 C s 195 -5.244534 8 C px 43 4.922556 2 N s 428 4.381869 16 N py 311 -3.980791 12 N px 98 -3.809833 4 C px Vector 312 Occ=0.000000D+00 E= 2.065149D+00 MO Center= -2.0D-01, -1.3D-02, 1.9D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.193364 9 C s 39 12.733867 2 N s 195 -10.148022 8 C px 43 -6.574200 2 N s 99 6.051607 4 C py 310 -5.972534 12 N s 254 -5.615821 10 C py 194 -4.775576 8 C s 224 -4.723127 9 C px 169 -4.095561 7 C s Vector 313 Occ=0.000000D+00 E= 2.083203D+00 MO Center= -1.3D+00, 7.6D-01, -3.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 13.943587 16 N s 194 -9.366223 8 C s 281 9.171204 11 C s 128 8.604254 5 C py 98 -8.465607 4 C px 430 -5.887227 16 N s 282 -5.229376 11 C px 310 -4.530625 12 N s 100 -4.154798 4 C pz 253 4.097290 10 C px Vector 314 Occ=0.000000D+00 E= 2.091625D+00 MO Center= 2.1D-01, 2.2D-01, 1.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.181886 11 C s 254 7.568063 10 C py 310 7.348649 12 N s 98 -6.765923 4 C px 39 -5.268715 2 N s 283 5.061741 11 C py 97 -4.808711 4 C s 196 -4.664811 8 C py 223 -4.284426 9 C s 99 -4.184134 4 C py Vector 315 Occ=0.000000D+00 E= 2.109729D+00 MO Center= 2.4D-02, 9.3D-01, 2.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.342297 11 C s 98 -5.800462 4 C px 169 -5.053253 7 C s 195 -4.943631 8 C px 254 4.716928 10 C py 224 -4.512441 9 C px 196 -3.928442 8 C py 126 -3.894564 5 C s 97 -3.599526 4 C s 253 3.488443 10 C px Vector 316 Occ=0.000000D+00 E= 2.118647D+00 MO Center= -4.3D-01, 1.1D+00, 5.6D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 7.507231 5 C py 401 5.485208 15 O s 546 -5.350111 23 H s 97 5.285512 4 C s 254 -4.933782 10 C py 225 -4.544151 9 C py 196 4.374661 8 C py 194 -4.182141 8 C s 99 3.398755 4 C py 281 -3.317587 11 C s Vector 317 Occ=0.000000D+00 E= 2.143859D+00 MO Center= 3.8D-01, 8.3D-01, 3.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.310599 12 N s 196 4.375463 8 C py 225 -3.934149 9 C py 252 -3.936060 10 C s 129 3.846584 5 C pz 314 -3.545070 12 N s 39 3.272900 2 N s 130 2.969458 5 C s 430 -2.853601 16 N s 97 -2.765887 4 C s Vector 318 Occ=0.000000D+00 E= 2.151821D+00 MO Center= -4.8D-01, 5.0D-01, -9.9D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.870188 5 C s 310 10.149196 12 N s 196 8.497613 8 C py 169 7.442185 7 C s 99 -6.533088 4 C py 281 -6.089893 11 C s 223 -5.315076 9 C s 127 5.181444 5 C px 253 -5.011356 10 C px 426 -4.941854 16 N s Vector 319 Occ=0.000000D+00 E= 2.180945D+00 MO Center= 9.8D-01, -1.2D+00, 3.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.364382 10 C s 169 -3.312078 7 C s 98 3.240909 4 C px 298 2.694998 11 C dyy 126 2.518877 5 C s 194 -2.337822 8 C s 112 2.242368 4 C dxy 295 -2.227413 11 C dxx 269 2.145859 10 C dyy 267 -2.104144 10 C dxy Vector 320 Occ=0.000000D+00 E= 2.215811D+00 MO Center= 7.2D-01, 1.0D+00, 4.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.210141 11 C s 98 -3.631864 4 C px 282 -3.135161 11 C px 97 -2.978726 4 C s 310 -2.963036 12 N s 253 2.578813 10 C px 223 2.474020 9 C s 39 -2.384926 2 N s 254 -2.138818 10 C py 252 -1.753696 10 C s Vector 321 Occ=0.000000D+00 E= 2.221038D+00 MO Center= -6.7D-01, -2.1D+00, -2.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.059195 9 C s 195 -4.160159 8 C px 281 -4.021059 11 C s 426 -3.629131 16 N s 194 -3.535097 8 C s 254 -3.050756 10 C py 196 2.829072 8 C py 112 -2.531940 4 C dxy 225 -2.348690 9 C py 39 2.269807 2 N s Vector 322 Occ=0.000000D+00 E= 2.272578D+00 MO Center= 3.2D-01, -5.0D-01, 1.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.038592 11 C s 97 -5.308061 4 C s 535 5.075357 22 H s 296 4.999147 11 C dxy 39 -4.280082 2 N s 283 3.447224 11 C py 252 -3.407134 10 C s 298 -3.341863 11 C dyy 254 3.177777 10 C py 112 3.033974 4 C dxy Vector 323 Occ=0.000000D+00 E= 2.316476D+00 MO Center= -5.0D-01, 1.2D+00, 1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 16.089408 16 N s 126 -7.310087 5 C s 196 -6.752907 8 C py 401 -5.270242 15 O s 225 4.799491 9 C py 535 4.212366 22 H s 422 -3.902786 16 N s 546 3.726467 23 H s 266 3.517481 10 C dxx 296 3.483033 11 C dxy Vector 324 Occ=0.000000D+00 E= 2.331551D+00 MO Center= 7.1D-02, 2.0D-01, 2.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.213387 2 N s 310 3.201133 12 N s 238 -3.162913 9 C dxy 43 -2.623580 2 N s 169 -2.236361 7 C s 266 2.240476 10 C dxx 225 2.031595 9 C py 209 -1.991114 8 C dxy 240 -1.884621 9 C dyy 130 1.856318 5 C s Vector 325 Occ=0.000000D+00 E= 2.349521D+00 MO Center= 2.3D-01, 1.8D-01, 2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 5.654631 16 N s 39 -4.295496 2 N s 535 -4.314636 22 H s 225 3.825340 9 C py 196 -3.669516 8 C py 298 3.192172 11 C dyy 401 -3.055276 15 O s 43 -3.032087 2 N s 296 -2.985289 11 C dxy 252 2.839932 10 C s Vector 326 Occ=0.000000D+00 E= 2.362494D+00 MO Center= 3.7D-01, 1.2D+00, 4.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.793741 2 N s 310 -2.039866 12 N s 169 1.845949 7 C s 238 -1.729809 9 C dxy 209 -1.485847 8 C dxy 328 -1.454401 12 N dyz 97 1.403276 4 C s 430 1.298637 16 N s 130 -1.184819 5 C s 194 1.063763 8 C s Vector 327 Occ=0.000000D+00 E= 2.378659D+00 MO Center= -5.2D-01, -1.6D+00, -1.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.103563 7 C s 535 3.120326 22 H s 426 2.752131 16 N s 133 2.662124 5 C pz 43 2.622600 2 N s 130 -2.535244 5 C s 296 2.507208 11 C dxy 298 -2.340024 11 C dyy 266 2.018776 10 C dxx 112 1.944903 4 C dxy Vector 328 Occ=0.000000D+00 E= 2.422687D+00 MO Center= 1.1D+00, -8.1D-02, 4.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.717811 12 N s 281 -3.722205 11 C s 327 -3.260205 12 N dyy 324 -3.199637 12 N dxx 306 -2.825753 12 N s 314 2.692070 12 N s 253 -2.656506 10 C px 426 -2.486484 16 N s 43 -2.362619 2 N s 266 2.200971 10 C dxx Vector 329 Occ=0.000000D+00 E= 2.438490D+00 MO Center= 5.0D-01, -3.3D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.822497 2 N s 223 4.074748 9 C s 126 -2.672491 5 C s 310 -2.644891 12 N s 194 -2.614936 8 C s 99 2.366570 4 C py 53 -2.134340 2 N dxx 195 -1.883736 8 C px 430 1.779014 16 N s 254 -1.767182 10 C py Vector 330 Occ=0.000000D+00 E= 2.477284D+00 MO Center= -3.9D-01, 1.4D+00, 2.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 4.060136 17 O s 126 3.510380 5 C s 209 -3.111284 8 C dxy 223 3.066343 9 C s 238 -2.923938 9 C dxy 440 -2.543497 16 N dxx 211 2.522890 8 C dyy 43 -2.505203 2 N s 310 -2.487589 12 N s 399 -2.431789 15 O py Vector 331 Occ=0.000000D+00 E= 2.512587D+00 MO Center= 7.8D-01, 1.3D+00, 6.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 14.133741 15 O s 426 -7.328357 16 N s 225 -7.190312 9 C py 310 -5.336972 12 N s 196 5.252168 8 C py 398 -4.938206 15 O px 252 -4.881840 10 C s 240 -4.071390 9 C dyy 545 -3.808503 23 H s 430 3.469239 16 N s Vector 332 Occ=0.000000D+00 E= 2.561880D+00 MO Center= -6.4D-01, 1.2D+00, 5.0D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.175561 5 C s 455 -4.922949 17 O s 296 4.133255 11 C dxy 99 -3.882290 4 C py 194 -3.845430 8 C s 112 3.184353 4 C dxy 283 3.199006 11 C py 39 -3.148502 2 N s 238 -3.127851 9 C dxy 484 -3.108025 18 O s Vector 333 Occ=0.000000D+00 E= 2.598441D+00 MO Center= 5.4D-01, 1.7D-01, 3.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.802524 15 O s 225 -3.657302 9 C py 219 -2.911752 9 C s 252 -2.898505 10 C s 310 -2.908843 12 N s 368 2.897652 14 O s 545 -2.787271 23 H s 267 -2.537682 10 C dxy 430 2.503647 16 N s 398 -2.461538 15 O px Vector 334 Occ=0.000000D+00 E= 2.617291D+00 MO Center= 4.2D-01, 1.3D+00, 4.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 6.549782 9 C py 194 5.274161 8 C s 397 -5.182304 15 O s 223 -4.991225 9 C s 401 -4.645063 15 O s 195 4.164573 8 C px 455 4.149132 17 O s 430 4.104449 16 N s 399 3.899185 15 O py 252 3.711843 10 C s Vector 335 Occ=0.000000D+00 E= 2.634663D+00 MO Center= 6.2D-01, 4.7D-01, 4.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.679995 16 N s 455 6.385464 17 O s 339 -4.932568 13 O s 310 4.696750 12 N s 426 -3.791267 16 N s 428 -3.594594 16 N py 10 -3.482980 1 O s 39 3.278657 2 N s 43 -3.218802 2 N s 195 3.199195 8 C px Vector 336 Occ=0.000000D+00 E= 2.643501D+00 MO Center= -8.9D-01, -9.7D-01, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.394272 2 N s 43 -5.949499 2 N s 68 -5.973685 3 O s 169 -5.410517 7 C s 10 -4.880006 1 O s 97 -3.642435 4 C s 69 -2.919711 3 O px 130 2.782799 5 C s 282 -2.477421 11 C px 126 2.364195 5 C s Vector 337 Occ=0.000000D+00 E= 2.657423D+00 MO Center= 7.4D-01, 5.2D-01, 5.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 5.554976 14 O s 455 3.983795 17 O s 310 -3.928164 12 N s 484 -3.885845 18 O s 314 3.530444 12 N s 428 -3.507105 16 N py 195 3.198047 8 C px 427 -3.141295 16 N px 10 -3.016275 1 O s 370 2.866051 14 O py Vector 338 Occ=0.000000D+00 E= 2.665029D+00 MO Center= 6.9D-01, 1.7D-01, 2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.570382 13 O s 312 -5.468123 12 N py 68 -4.906900 3 O s 484 3.998491 18 O s 368 -3.877522 14 O s 128 -3.650330 5 C py 426 -3.236846 16 N s 40 -3.115872 2 N px 39 3.035254 2 N s 132 -2.855949 5 C py Vector 339 Occ=0.000000D+00 E= 2.692171D+00 MO Center= -4.4D-01, 7.3D-01, 9.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.583702 9 C s 484 7.531258 18 O s 195 -7.010314 8 C px 426 -5.664388 16 N s 427 5.331206 16 N px 368 5.263494 14 O s 169 5.199147 7 C s 254 -5.014981 10 C py 312 4.894763 12 N py 455 -4.458584 17 O s Vector 340 Occ=0.000000D+00 E= 2.698021D+00 MO Center= -3.0D-02, -2.1D+00, -5.2D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -8.071609 11 C s 10 7.889965 1 O s 68 -7.110341 3 O s 40 -6.882119 2 N px 98 6.370650 4 C px 312 5.174075 12 N py 339 -4.506978 13 O s 41 4.349640 2 N py 368 4.333582 14 O s 126 4.196822 5 C s Vector 341 Occ=0.000000D+00 E= 2.720774D+00 MO Center= -6.4D-01, 5.9D-01, -1.8D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.809385 8 C s 430 -7.265826 16 N s 126 -5.016294 5 C s 484 -4.525797 18 O s 97 4.189860 4 C s 296 3.969078 11 C dxy 459 3.872319 17 O s 546 -3.531928 23 H s 281 -3.480580 11 C s 314 3.374118 12 N s Vector 342 Occ=0.000000D+00 E= 2.790201D+00 MO Center= -8.6D-02, 1.1D+00, 6.7D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 -5.133867 9 C dxy 223 -5.097550 9 C s 281 -4.988498 11 C s 97 4.808293 4 C s 314 4.206879 12 N s 209 -4.055201 8 C dxy 257 -3.807578 10 C px 195 3.118343 8 C px 252 3.112627 10 C s 372 -3.029148 14 O s Vector 343 Occ=0.000000D+00 E= 2.807000D+00 MO Center= -5.7D-01, -2.0D+00, -1.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.918598 2 N s 281 -5.332444 11 C s 39 4.229299 2 N s 430 -3.799567 16 N s 72 -3.511429 3 O s 14 -3.053846 1 O s 98 2.873204 4 C px 128 -2.743895 5 C py 283 -2.676245 11 C py 112 2.454228 4 C dxy Vector 344 Occ=0.000000D+00 E= 2.838323D+00 MO Center= 1.8D+00, 1.3D-01, 6.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.017029 12 N s 310 5.523414 12 N s 430 -4.201355 16 N s 223 -3.984688 9 C s 97 3.898173 4 C s 426 -3.880351 16 N s 253 -3.548495 10 C px 282 3.438649 11 C px 372 -3.390268 14 O s 43 -3.129533 2 N s Vector 345 Occ=0.000000D+00 E= 2.859141D+00 MO Center= 6.9D-01, 6.5D-02, 2.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.879742 9 C s 97 -4.850154 4 C s 267 -4.228583 10 C dxy 169 -4.083702 7 C s 310 -3.548862 12 N s 314 -3.557763 12 N s 194 -3.398634 8 C s 219 -3.344266 9 C s 39 3.186438 2 N s 430 -3.157816 16 N s Vector 346 Occ=0.000000D+00 E= 2.903143D+00 MO Center= -3.4D-01, -1.2D-01, -2.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.093871 7 C s 43 5.720168 2 N s 130 -4.935768 5 C s 397 4.960267 15 O s 102 4.119511 4 C px 133 4.101679 5 C pz 39 4.026041 2 N s 281 -3.947995 11 C s 72 -3.805896 3 O s 225 -3.768808 9 C py Vector 347 Occ=0.000000D+00 E= 2.933120D+00 MO Center= -7.5D-01, 8.8D-01, -4.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.243729 5 C s 169 5.401387 7 C s 426 5.014041 16 N s 397 -4.431936 15 O s 430 3.752488 16 N s 133 3.377035 5 C pz 130 -3.103874 5 C s 223 -2.597231 9 C s 488 -2.606692 18 O s 545 2.575667 23 H s Vector 348 Occ=0.000000D+00 E= 2.951722D+00 MO Center= 1.1D-02, 2.1D-02, -2.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.282608 5 C s 224 4.457770 9 C px 169 -4.312153 7 C s 430 -4.016031 16 N s 281 -3.659546 11 C s 397 3.544475 15 O s 195 3.503422 8 C px 199 -3.200861 8 C px 97 -2.840452 4 C s 196 2.801394 8 C py Vector 349 Occ=0.000000D+00 E= 2.980122D+00 MO Center= -3.0D-01, -2.2D-01, -7.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.943310 5 C s 281 -6.939574 11 C s 194 -5.772585 8 C s 98 5.588304 4 C px 196 4.952633 8 C py 169 -3.786605 7 C s 282 3.625428 11 C px 430 -3.377644 16 N s 130 2.997063 5 C s 197 2.895838 8 C pz Vector 350 Occ=0.000000D+00 E= 3.016311D+00 MO Center= 1.7D-01, 1.5D-01, -2.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.848143 5 C s 223 -4.203835 9 C s 98 3.725572 4 C px 43 -3.195225 2 N s 195 3.104193 8 C px 397 3.024031 15 O s 281 -2.508710 11 C s 282 2.443849 11 C px 130 2.340852 5 C s 97 -2.314781 4 C s Vector 351 Occ=0.000000D+00 E= 3.027782D+00 MO Center= 2.2D-02, -2.4D-01, -4.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.303237 4 C s 281 -6.258248 11 C s 126 -5.673081 5 C s 252 4.490827 10 C s 253 -3.270720 10 C px 430 3.281931 16 N s 132 -3.121178 5 C py 310 2.882118 12 N s 223 -2.560514 9 C s 283 -2.512494 11 C py Vector 352 Occ=0.000000D+00 E= 3.041788D+00 MO Center= -2.8D-01, 1.1D+00, -6.7D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.814341 9 C s 546 -4.426339 23 H s 430 3.846929 16 N s 545 2.533156 23 H s 128 2.219251 5 C py 254 -2.170521 10 C py 99 2.132434 4 C py 310 -1.938359 12 N s 455 -1.862264 17 O s 488 -1.834618 18 O s Vector 353 Occ=0.000000D+00 E= 3.050636D+00 MO Center= 5.0D-02, 6.8D-01, 8.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.921722 11 C s 546 3.953899 23 H s 132 -3.253493 5 C py 283 3.186200 11 C py 254 3.073872 10 C py 39 -2.647791 2 N s 223 -2.436324 9 C s 432 -2.334314 16 N py 224 -2.316589 9 C px 545 -2.315488 23 H s Vector 354 Occ=0.000000D+00 E= 3.073694D+00 MO Center= -4.4D-01, 9.0D-03, -1.2D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.901328 7 C s 126 -7.129043 5 C s 194 5.336456 8 C s 281 5.111496 11 C s 130 -4.325601 5 C s 98 -3.752331 4 C px 43 3.485676 2 N s 515 3.401176 20 H s 430 3.177254 16 N s 122 3.105237 5 C s Vector 355 Occ=0.000000D+00 E= 3.141607D+00 MO Center= -1.3D-01, 1.9D-01, -1.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.028286 9 C s 281 4.263041 11 C s 252 -3.429906 10 C s 14 -3.247543 1 O s 97 -2.864084 4 C s 147 2.815560 6 H s 253 2.664177 10 C px 286 2.523202 11 C px 44 2.337358 2 N px 126 -2.221670 5 C s Vector 356 Occ=0.000000D+00 E= 3.162018D+00 MO Center= -2.4D-01, -3.0D-01, -3.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.010512 4 C s 281 -3.675137 11 C s 194 3.190296 8 C s 372 3.052990 14 O s 316 2.701712 12 N py 535 -2.482410 22 H s 147 -2.351989 6 H s 310 2.292122 12 N s 277 2.062427 11 C s 253 -2.045985 10 C px Vector 357 Occ=0.000000D+00 E= 3.185694D+00 MO Center= 6.6D-02, -1.1D-01, -1.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.041924 11 C s 316 -2.162763 12 N py 254 2.087225 10 C py 126 -1.915187 5 C s 252 -1.765603 10 C s 343 1.760287 13 O s 283 1.731861 11 C py 372 -1.625840 14 O s 515 -1.564416 20 H s 224 -1.549421 9 C px Vector 358 Occ=0.000000D+00 E= 3.209980D+00 MO Center= -4.4D-01, -1.3D-01, -4.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.060586 5 C s 97 -8.446346 4 C s 194 -7.369195 8 C s 252 -6.783425 10 C s 281 6.489514 11 C s 223 4.089526 9 C s 283 4.026710 11 C py 165 3.589673 7 C s 14 -3.499100 1 O s 99 -3.511679 4 C py Vector 359 Occ=0.000000D+00 E= 3.293373D+00 MO Center= -9.4D-01, -8.1D-03, -1.0D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.446267 11 C s 430 -4.188792 16 N s 147 -3.168879 6 H s 252 -3.148589 10 C s 455 -2.875609 17 O s 223 2.741266 9 C s 165 -2.616341 7 C s 127 -2.519773 5 C px 169 -2.532131 7 C s 199 -2.466411 8 C px Vector 360 Occ=0.000000D+00 E= 3.304710D+00 MO Center= -7.0D-01, 3.9D-01, -9.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.163697 16 N s 126 6.073709 5 C s 455 3.679142 17 O s 459 -3.548512 17 O s 488 -3.192787 18 O s 200 -3.117624 8 C py 165 -2.597049 7 C s 426 -2.394566 16 N s 196 2.362892 8 C py 97 -2.274410 4 C s Vector 361 Occ=0.000000D+00 E= 3.306692D+00 MO Center= -3.0D-01, -6.2D-01, -5.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.183258 2 N s 126 5.777061 5 C s 165 -4.091591 7 C s 72 -4.056845 3 O s 10 3.106170 1 O s 397 2.708253 15 O s 314 2.460294 12 N s 14 -2.435101 1 O s 287 -2.323927 11 C py 515 2.320566 20 H s Vector 362 Occ=0.000000D+00 E= 3.339880D+00 MO Center= -4.9D-01, 7.6D-01, -5.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.097877 16 N s 343 6.074407 13 O s 455 6.074755 17 O s 459 -5.986443 17 O s 126 4.983599 5 C s 314 -3.962427 12 N s 339 -3.504655 13 O s 316 -3.457258 12 N py 14 -2.936271 1 O s 43 2.442359 2 N s Vector 363 Occ=0.000000D+00 E= 3.343054D+00 MO Center= 4.2D-01, -8.5D-01, -1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.953854 2 N s 314 -8.488491 12 N s 14 -6.589193 1 O s 10 6.071525 1 O s 343 5.349264 13 O s 339 -4.463235 13 O s 368 -3.764393 14 O s 372 3.625661 14 O s 72 -3.017732 3 O s 257 2.872574 10 C px Vector 364 Occ=0.000000D+00 E= 3.373328D+00 MO Center= -2.8D-01, 1.8D-01, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.629781 3 O s 459 7.216666 17 O s 455 -6.533027 17 O s 68 -6.163644 3 O s 343 6.162812 13 O s 314 -5.717337 12 N s 430 -5.508712 16 N s 339 -4.871149 13 O s 43 -4.054401 2 N s 44 3.504577 2 N px Vector 365 Occ=0.000000D+00 E= 3.389870D+00 MO Center= -2.5D-01, -9.8D-01, -1.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.935200 1 O s 72 -8.655763 3 O s 44 -6.186552 2 N px 488 -6.181602 18 O s 10 -5.928249 1 O s 459 5.913119 17 O s 68 5.563818 3 O s 126 4.944282 5 C s 169 -4.844374 7 C s 45 4.040036 2 N py Vector 366 Occ=0.000000D+00 E= 3.394722D+00 MO Center= -1.1D+00, 2.9D-01, -3.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.229043 18 O s 72 -8.939837 3 O s 484 -8.307248 18 O s 68 6.953271 3 O s 430 -6.490388 16 N s 43 5.196289 2 N s 44 -5.217207 2 N px 431 4.973470 16 N px 397 -4.878005 15 O s 14 4.654011 1 O s Vector 367 Occ=0.000000D+00 E= 3.401055D+00 MO Center= 1.3D+00, 2.8D-01, 5.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 12.181673 13 O s 372 -9.754262 14 O s 316 -9.298115 12 N py 339 -8.961230 13 O s 488 8.271217 18 O s 368 6.433368 14 O s 14 6.318189 1 O s 459 -5.942578 17 O s 484 -5.957675 18 O s 10 -4.973767 1 O s Vector 368 Occ=0.000000D+00 E= 3.410284D+00 MO Center= 6.8D-01, -4.6D-01, 2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.347509 5 C s 372 9.087794 14 O s 368 -7.959579 14 O s 314 -7.257524 12 N s 484 -6.248054 18 O s 488 5.744968 18 O s 72 5.707351 3 O s 281 5.227646 11 C s 316 4.395904 12 N py 196 4.273158 8 C py Vector 369 Occ=0.000000D+00 E= 3.418091D+00 MO Center= -1.8D-01, -3.3D-01, -1.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.816023 17 O s 455 -5.801256 17 O s 430 -5.717388 16 N s 343 5.249380 13 O s 316 -4.954952 12 N py 372 -4.972458 14 O s 72 -4.925425 3 O s 68 4.130876 3 O s 488 -4.099212 18 O s 169 -4.042953 7 C s Vector 370 Occ=0.000000D+00 E= 3.440821D+00 MO Center= 2.7D-01, 4.8D-01, 5.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.424807 9 C s 343 3.995232 13 O s 314 -3.860923 12 N s 397 3.650265 15 O s 459 3.499815 17 O s 225 -3.330150 9 C py 339 -3.228318 13 O s 196 2.890552 8 C py 426 -2.803313 16 N s 126 -2.701644 5 C s Vector 371 Occ=0.000000D+00 E= 3.445045D+00 MO Center= 2.3D-01, -8.4D-01, 7.6D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.371893 1 O s 281 6.087934 11 C s 43 -5.919361 2 N s 10 -5.790644 1 O s 372 5.782782 14 O s 314 -4.870644 12 N s 103 -3.952523 4 C py 97 -3.598345 4 C s 368 -3.596961 14 O s 316 3.376023 12 N py Vector 372 Occ=0.000000D+00 E= 3.470678D+00 MO Center= 2.7D-01, 3.0D-01, 9.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 10.036525 15 O s 194 -8.074224 8 C s 281 5.521504 11 C s 225 -5.386038 9 C py 252 -5.390214 10 C s 430 4.776295 16 N s 223 4.696602 9 C s 43 -4.168206 2 N s 196 4.000089 8 C py 459 -3.980187 17 O s Vector 373 Occ=0.000000D+00 E= 3.483144D+00 MO Center= 6.6D-01, -5.7D-02, 1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.789118 5 C s 314 5.424450 12 N s 252 -5.058058 10 C s 459 -4.591035 17 O s 343 -4.455059 13 O s 196 4.376278 8 C py 194 -3.900983 8 C s 397 3.794675 15 O s 455 3.643698 17 O s 484 -3.457428 18 O s Vector 374 Occ=0.000000D+00 E= 3.504577D+00 MO Center= -2.9D-01, -4.3D-01, -4.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.977121 4 C s 281 -6.497524 11 C s 252 5.810054 10 C s 283 -4.745509 11 C py 430 -4.717518 16 N s 99 4.478133 4 C py 254 -3.467775 10 C py 43 -3.410142 2 N s 397 -2.986294 15 O s 253 -2.888546 10 C px Vector 375 Occ=0.000000D+00 E= 3.510394D+00 MO Center= -1.4D-01, 7.0D-02, -1.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.462935 16 N s 372 3.934547 14 O s 43 -3.882445 2 N s 488 -3.565206 18 O s 397 -3.503622 15 O s 14 3.374582 1 O s 223 -3.313263 9 C s 195 3.230549 8 C px 200 -3.142766 8 C py 224 2.960673 9 C px Vector 376 Occ=0.000000D+00 E= 3.539121D+00 MO Center= -1.7D-01, -9.6D-03, -3.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.285438 5 C s 165 -8.256299 7 C s 169 -7.988873 7 C s 281 -6.409244 11 C s 223 -4.174258 9 C s 130 3.965931 5 C s 133 -2.954081 5 C pz 168 -2.756397 7 C pz 430 -2.487074 16 N s 194 2.440678 8 C s Vector 377 Occ=0.000000D+00 E= 3.563551D+00 MO Center= -4.2D-01, 1.9D-02, -3.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.286541 2 N s 169 5.789897 7 C s 281 -5.617927 11 C s 126 -5.508895 5 C s 165 4.785428 7 C s 223 3.778574 9 C s 130 -3.021695 5 C s 283 -2.888240 11 C py 314 2.751163 12 N s 102 2.651718 4 C px Vector 378 Occ=0.000000D+00 E= 3.584837D+00 MO Center= -1.6D-01, 8.8D-02, -4.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -6.443608 7 C s 126 6.114926 5 C s 165 -5.538105 7 C s 194 -4.948540 8 C s 223 4.657796 9 C s 397 3.780180 15 O s 97 -3.253810 4 C s 225 -3.227496 9 C py 253 2.847951 10 C px 314 -2.763422 12 N s Vector 379 Occ=0.000000D+00 E= 3.607201D+00 MO Center= -3.1D-02, -3.2D-01, -1.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.029151 5 C s 252 -11.164091 10 C s 97 -7.882854 4 C s 169 -6.712559 7 C s 281 5.521752 11 C s 253 4.900081 10 C px 225 -4.851495 9 C py 283 4.734373 11 C py 430 -4.340705 16 N s 196 3.983556 8 C py Vector 380 Occ=0.000000D+00 E= 3.630121D+00 MO Center= 1.1D-01, -2.0D-01, -2.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.925976 5 C s 252 -5.749864 10 C s 169 -4.936015 7 C s 430 -3.889901 16 N s 196 3.603347 8 C py 43 -3.417369 2 N s 314 3.162191 12 N s 127 2.735993 5 C px 130 2.572160 5 C s 99 -2.455685 4 C py Vector 381 Occ=0.000000D+00 E= 3.642420D+00 MO Center= 2.0D-01, -4.0D-02, -1.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -3.538610 8 C s 128 3.308041 5 C py 430 2.544851 16 N s 97 2.514487 4 C s 126 -2.436078 5 C s 99 2.079971 4 C py 98 -1.943655 4 C px 252 1.791843 10 C s 459 -1.483815 17 O s 127 -1.428593 5 C px Vector 382 Occ=0.000000D+00 E= 3.663210D+00 MO Center= 4.0D-02, 3.1D-01, -1.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.708431 9 C s 97 -4.276827 4 C s 314 -4.146662 12 N s 127 3.873714 5 C px 195 -3.137625 8 C px 257 2.562452 10 C px 147 2.499108 6 H s 169 2.507775 7 C s 39 -2.456881 2 N s 430 -2.464565 16 N s Vector 383 Occ=0.000000D+00 E= 3.670969D+00 MO Center= -1.4D-01, 3.3D-01, -1.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.223140 12 N s 281 3.001036 11 C s 426 -2.728079 16 N s 97 -2.647946 4 C s 430 2.652903 16 N s 98 -2.494108 4 C px 397 -2.399849 15 O s 194 -2.335274 8 C s 126 2.150755 5 C s 127 2.035212 5 C px Vector 384 Occ=0.000000D+00 E= 3.677875D+00 MO Center= 1.4D-01, 1.6D-02, -1.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.295727 7 C s 97 -4.510695 4 C s 169 3.959693 7 C s 129 2.771311 5 C pz 43 2.733012 2 N s 195 2.278781 8 C px 14 -2.203124 1 O s 168 2.142246 7 C pz 99 -2.014292 4 C py 10 1.980605 1 O s Vector 385 Occ=0.000000D+00 E= 3.697917D+00 MO Center= -3.8D-02, -3.0D-01, -2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -6.269444 10 C s 126 5.751760 5 C s 165 5.064175 7 C s 281 4.479044 11 C s 169 3.494572 7 C s 129 3.455643 5 C pz 194 -3.268247 8 C s 14 3.012798 1 O s 253 2.630175 10 C px 127 2.429048 5 C px Vector 386 Occ=0.000000D+00 E= 3.700831D+00 MO Center= -5.4D-01, -1.8D-01, -9.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 4.237677 7 C s 169 4.069293 7 C s 252 3.881372 10 C s 314 -3.826191 12 N s 39 3.176366 2 N s 126 -2.987467 5 C s 99 2.884818 4 C py 283 -2.671894 11 C py 43 2.601295 2 N s 254 -2.495436 10 C py Vector 387 Occ=0.000000D+00 E= 3.716085D+00 MO Center= 1.8D-01, 1.4D-01, -2.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.711688 10 C s 126 3.665296 5 C s 194 -2.996240 8 C s 225 -2.256394 9 C py 253 2.205672 10 C px 515 1.931976 20 H s 397 1.898809 15 O s 98 1.743949 4 C px 162 -1.662632 7 C px 147 -1.589005 6 H s Vector 388 Occ=0.000000D+00 E= 3.724127D+00 MO Center= -4.8D-01, -1.5D-01, -8.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.366759 4 C s 165 -3.623873 7 C s 426 -2.849653 16 N s 194 2.671754 8 C s 223 -2.606136 9 C s 430 -2.591635 16 N s 282 2.363619 11 C px 169 -2.339978 7 C s 129 -2.156965 5 C pz 195 -2.131850 8 C px Vector 389 Occ=0.000000D+00 E= 3.734495D+00 MO Center= 2.6D-03, -1.8D-01, -2.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -3.174130 9 C s 194 -2.978844 8 C s 127 2.929661 5 C px 430 2.836132 16 N s 169 2.502526 7 C s 254 2.469830 10 C py 147 2.323686 6 H s 282 2.121465 11 C px 126 2.037200 5 C s 252 2.038840 10 C s Vector 390 Occ=0.000000D+00 E= 3.778816D+00 MO Center= -4.2D-01, -1.0D-02, -5.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.342759 10 C s 254 -3.161659 10 C py 283 -2.947934 11 C py 314 -2.235766 12 N s 281 -2.176398 11 C s 282 -2.161792 11 C px 99 2.025890 4 C py 257 1.911537 10 C px 196 1.895938 8 C py 39 1.773328 2 N s Vector 391 Occ=0.000000D+00 E= 3.784917D+00 MO Center= -9.2D-01, -1.5D-02, -1.4D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 3.626038 5 C px 430 2.823625 16 N s 166 -2.719667 7 C px 43 2.558151 2 N s 488 -2.408588 18 O s 515 1.844593 20 H s 484 1.799693 18 O s 147 1.748057 6 H s 72 -1.694100 3 O s 148 1.672099 6 H s Vector 392 Occ=0.000000D+00 E= 3.795882D+00 MO Center= -6.4D-01, -3.1D-01, -1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 4.148910 5 C py 126 2.747429 5 C s 195 2.026806 8 C px 167 -2.005013 7 C py 180 1.946338 7 C dxy 196 1.845198 8 C py 223 -1.669341 9 C s 484 -1.659860 18 O s 43 -1.475926 2 N s 281 1.423288 11 C s Vector 393 Occ=0.000000D+00 E= 3.816464D+00 MO Center= -3.5D-01, 2.5D-01, -3.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 5.356518 8 C px 98 -4.179517 4 C px 281 3.824358 11 C s 224 3.417284 9 C px 194 3.327993 8 C s 223 -3.237110 9 C s 282 -3.123472 11 C px 97 -2.912232 4 C s 430 -2.905206 16 N s 197 2.731543 8 C pz Vector 394 Occ=0.000000D+00 E= 3.826857D+00 MO Center= -2.0D-01, -4.7D-01, -2.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.186558 9 C s 252 -6.016495 10 C s 194 -4.789816 8 C s 97 3.449298 4 C s 225 -3.406944 9 C py 196 3.132513 8 C py 397 3.079223 15 O s 253 2.908385 10 C px 128 2.548744 5 C py 195 -2.442394 8 C px Vector 395 Occ=0.000000D+00 E= 3.830822D+00 MO Center= -5.3D-01, 3.2D-02, -6.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 6.232036 5 C py 97 4.367832 4 C s 126 -3.778045 5 C s 98 -3.728530 4 C px 223 -3.348783 9 C s 99 3.295736 4 C py 430 3.022169 16 N s 196 2.937065 8 C py 283 -2.907720 11 C py 252 2.879198 10 C s Vector 396 Occ=0.000000D+00 E= 3.861171D+00 MO Center= -3.7D-01, -3.6D-01, -3.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.571207 4 C s 126 -5.236842 5 C s 99 3.002690 4 C py 535 -2.909356 22 H s 129 -2.334048 5 C pz 128 2.221884 5 C py 525 2.144680 21 H s 147 1.996663 6 H s 225 1.895625 9 C py 277 1.904984 11 C s Vector 397 Occ=0.000000D+00 E= 3.883239D+00 MO Center= -3.3D-01, 9.4D-03, -6.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.722308 9 C s 194 -6.250935 8 C s 126 4.950337 5 C s 252 -4.450540 10 C s 281 -3.722781 11 C s 254 -3.108341 10 C py 225 -3.027277 9 C py 253 2.334082 10 C px 296 -2.312045 11 C dxy 505 -2.310603 19 H s Vector 398 Occ=0.000000D+00 E= 3.896986D+00 MO Center= -4.6D-01, -3.7D-01, -3.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.731560 5 C s 252 -5.843434 10 C s 194 -4.406474 8 C s 281 3.632496 11 C s 97 -2.956290 4 C s 196 2.730786 8 C py 223 2.709657 9 C s 225 -2.711092 9 C py 122 -2.308917 5 C s 430 -1.955410 16 N s Vector 399 Occ=0.000000D+00 E= 3.916111D+00 MO Center= -6.2D-01, 2.0D-01, -2.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.967495 7 C s 194 7.760988 8 C s 126 -6.396194 5 C s 223 -5.506117 9 C s 97 4.224257 4 C s 133 4.129147 5 C pz 130 -3.632634 5 C s 129 -2.792911 5 C pz 147 2.318221 6 H s 98 -2.260135 4 C px Vector 400 Occ=0.000000D+00 E= 3.923560D+00 MO Center= 1.1D-01, 3.7D-01, 4.1D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.101858 5 C s 97 -6.403460 4 C s 169 -5.848481 7 C s 194 -5.423480 8 C s 397 -4.145092 15 O s 130 3.139389 5 C s 225 3.098332 9 C py 133 -2.705641 5 C pz 99 -2.675260 4 C py 200 -2.492423 8 C py Vector 401 Occ=0.000000D+00 E= 3.941586D+00 MO Center= -5.4D-01, 2.5D-01, -8.5D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.179545 7 C s 195 -2.719074 8 C px 97 2.488707 4 C s 223 2.084425 9 C s 426 -2.054696 16 N s 430 2.035500 16 N s 201 1.890795 8 C pz 103 -1.840271 4 C py 224 -1.721418 9 C px 488 -1.680274 18 O s Vector 402 Occ=0.000000D+00 E= 3.969803D+00 MO Center= 2.1D-01, 1.3D+00, 3.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 -1.668427 10 C dxy 97 1.640521 4 C s 225 1.641149 9 C py 257 -1.562633 10 C px 112 -1.468086 4 C dxy 287 1.426635 11 C py 296 -1.263014 11 C dxy 122 -1.229107 5 C s 314 1.234203 12 N s 426 1.181198 16 N s Vector 403 Occ=0.000000D+00 E= 3.981242D+00 MO Center= 3.1D-01, 3.2D-01, 1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.860560 5 C s 252 -8.510177 10 C s 97 -8.191155 4 C s 194 -8.015168 8 C s 223 7.161834 9 C s 225 -6.921605 9 C py 281 6.412033 11 C s 169 -5.830058 7 C s 397 4.893302 15 O s 253 4.503685 10 C px Vector 404 Occ=0.000000D+00 E= 3.991445D+00 MO Center= 4.4D-02, -9.2D-03, -1.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.651006 9 C s 194 -6.764790 8 C s 126 5.849757 5 C s 97 -5.591185 4 C s 252 -5.465933 10 C s 281 3.263805 11 C s 169 -3.137723 7 C s 195 -2.603291 8 C px 283 2.612680 11 C py 133 -2.460054 5 C pz Vector 405 Occ=0.000000D+00 E= 4.000967D+00 MO Center= -4.2D-01, 4.6D-02, -4.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.532072 4 C s 126 -4.410497 5 C s 122 2.314890 5 C s 169 2.318548 7 C s 145 2.146766 5 C dzz 269 -2.139631 10 C dyy 238 -2.012066 9 C dxy 194 1.910613 8 C s 282 1.716657 11 C px 546 -1.606535 23 H s Vector 406 Occ=0.000000D+00 E= 4.015096D+00 MO Center= -1.1D+00, -1.5D-02, -2.3D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.475117 11 C s 132 3.356476 5 C py 195 2.554348 8 C px 39 -2.246205 2 N s 426 2.235887 16 N s 430 -2.169487 16 N s 98 -2.149251 4 C px 128 2.044652 5 C py 223 -2.046432 9 C s 43 1.669601 2 N s Vector 407 Occ=0.000000D+00 E= 4.030162D+00 MO Center= -3.1D-01, 2.9D-01, -4.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.681016 8 C s 126 -5.645234 5 C s 223 -5.617131 9 C s 252 4.647031 10 C s 128 -3.321657 5 C py 296 2.524536 11 C dxy 112 2.388102 4 C dxy 254 2.383668 10 C py 144 -2.362131 5 C dyz 269 -2.035815 10 C dyy Vector 408 Occ=0.000000D+00 E= 4.078597D+00 MO Center= -5.3D-01, -1.6D-01, -7.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.208576 7 C s 194 -3.081320 8 C s 169 -2.775410 7 C s 147 -2.694394 6 H s 269 -2.363640 10 C dyy 397 2.256147 15 O s 238 -2.158014 9 C dxy 142 -2.047329 5 C dxz 296 2.005781 11 C dxy 122 1.868730 5 C s Vector 409 Occ=0.000000D+00 E= 4.083984D+00 MO Center= -2.4D-01, -7.3D-02, -2.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.098671 11 C s 238 3.514567 9 C dxy 252 -3.022887 10 C s 112 2.841693 4 C dxy 296 2.731787 11 C dxy 97 -2.581982 4 C s 196 2.496637 8 C py 427 -2.370713 16 N px 209 2.283533 8 C dxy 10 -2.229348 1 O s Vector 410 Occ=0.000000D+00 E= 4.114071D+00 MO Center= 6.0D-01, -1.2D+00, 5.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.373403 7 C s 169 2.522612 7 C s 281 2.248601 11 C s 194 -2.111503 8 C s 254 2.027284 10 C py 130 -1.800822 5 C s 97 -1.598994 4 C s 267 1.508334 10 C dxy 133 1.481192 5 C pz 99 -1.472527 4 C py Vector 411 Occ=0.000000D+00 E= 4.142169D+00 MO Center= 3.7D-01, -2.9D-01, 6.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.189935 10 C s 238 -2.765814 9 C dxy 281 -2.470876 11 C s 169 -2.134594 7 C s 254 -2.080869 10 C py 241 -1.908942 9 C dyz 397 1.739169 15 O s 93 1.564125 4 C s 111 1.557155 4 C dxx 194 1.551861 8 C s Vector 412 Occ=0.000000D+00 E= 4.159218D+00 MO Center= -8.9D-01, -5.2D-02, -1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.379587 11 C s 97 -4.252842 4 C s 223 -4.111075 9 C s 194 2.397525 8 C s 128 2.330701 5 C py 98 -2.296572 4 C px 277 -2.044784 11 C s 535 2.043511 22 H s 169 -1.896967 7 C s 144 1.886597 5 C dyz Vector 413 Occ=0.000000D+00 E= 4.171323D+00 MO Center= -5.3D-01, -3.1D-01, -8.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 3.157800 10 C py 281 3.148196 11 C s 296 2.539225 11 C dxy 535 2.529802 22 H s 194 -2.182053 8 C s 169 -2.101514 7 C s 224 -2.008043 9 C px 223 -1.912164 9 C s 93 -1.672515 4 C s 195 -1.635419 8 C px Vector 414 Occ=0.000000D+00 E= 4.212787D+00 MO Center= -3.3D-01, 5.7D-03, -5.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.467974 5 C s 223 -6.668492 9 C s 195 4.719600 8 C px 194 4.359402 8 C s 224 4.321687 9 C px 277 -3.572329 11 C s 269 3.527176 10 C dyy 93 3.324906 4 C s 98 3.216388 4 C px 295 -3.139629 11 C dxx Vector 415 Occ=0.000000D+00 E= 4.244239D+00 MO Center= -3.8D-01, -2.3D-01, -8.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 4.030270 22 H s 223 3.575429 9 C s 298 -3.329047 11 C dyy 281 3.276926 11 C s 194 -3.236971 8 C s 277 -3.137300 11 C s 252 -2.869110 10 C s 296 2.593628 11 C dxy 219 -2.179418 9 C s 126 1.998554 5 C s Vector 416 Occ=0.000000D+00 E= 4.246175D+00 MO Center= -2.2D-01, 3.5D-02, -7.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.716944 11 C s 252 -7.197827 10 C s 223 7.149841 9 C s 126 -4.833397 5 C s 97 -3.752299 4 C s 277 -3.671347 11 C s 269 2.983675 10 C dyy 98 -2.767342 4 C px 282 -2.692092 11 C px 295 -2.501053 11 C dxx Vector 417 Occ=0.000000D+00 E= 4.276696D+00 MO Center= -2.7D-01, -1.2D-01, -1.1D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.574667 11 C s 426 -1.858187 16 N s 252 -1.640057 10 C s 266 1.570041 10 C dxx 223 -1.475625 9 C s 208 -1.400507 8 C dxx 128 1.322025 5 C py 167 -1.325961 7 C py 194 1.319377 8 C s 126 1.273056 5 C s Vector 418 Occ=0.000000D+00 E= 4.288530D+00 MO Center= -1.2D+00, -1.2D-01, -2.0D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.604946 5 C s 252 -3.201166 10 C s 97 -3.081789 4 C s 430 2.747347 16 N s 165 2.593893 7 C s 169 2.226574 7 C s 296 -2.009775 11 C dxy 196 1.962203 8 C py 130 -1.811575 5 C s 166 1.770486 7 C px Vector 419 Occ=0.000000D+00 E= 4.296387D+00 MO Center= -5.2D-01, 2.1D-02, -1.0D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 3.851636 22 H s 252 3.008768 10 C s 298 -3.009856 11 C dyy 209 2.811552 8 C dxy 169 2.726267 7 C s 296 2.656916 11 C dxy 127 -2.514548 5 C px 128 -2.410700 5 C py 97 2.279258 4 C s 190 2.179205 8 C s Vector 420 Occ=0.000000D+00 E= 4.307971D+00 MO Center= -3.7D-01, -2.8D-02, -1.0D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.819919 10 C s 194 -3.090087 8 C s 535 1.942387 22 H s 209 -1.811446 8 C dxy 296 1.637333 11 C dxy 248 -1.527877 10 C s 112 1.480805 4 C dxy 97 1.391843 4 C s 169 1.358328 7 C s 397 1.342410 15 O s Vector 421 Occ=0.000000D+00 E= 4.343940D+00 MO Center= -2.0D-01, -2.3D-01, -2.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -5.708740 11 C s 97 5.351279 4 C s 223 3.972879 9 C s 252 -2.561939 10 C s 194 -2.348386 8 C s 426 2.084978 16 N s 248 1.955330 10 C s 98 1.865906 4 C px 401 -1.870443 15 O s 296 -1.859063 11 C dxy Vector 422 Occ=0.000000D+00 E= 4.359638D+00 MO Center= -6.6D-01, 8.0D-03, -4.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 11.024280 10 C s 223 -8.046976 9 C s 194 7.880971 8 C s 126 -7.765873 5 C s 281 -7.689946 11 C s 97 6.716998 4 C s 99 3.644704 4 C py 196 -3.546208 8 C py 225 3.563593 9 C py 127 -3.358979 5 C px Vector 423 Occ=0.000000D+00 E= 4.382177D+00 MO Center= 3.9D-01, 1.2D+00, 2.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 4.397234 23 H s 401 -3.321209 15 O s 224 2.894710 9 C px 254 -2.778856 10 C py 459 -2.204709 17 O s 397 -1.859071 15 O s 238 1.839585 9 C dxy 252 -1.727728 10 C s 282 -1.677096 11 C px 343 -1.522527 13 O s Vector 424 Occ=0.000000D+00 E= 4.397901D+00 MO Center= -2.8D-01, 2.4D-01, 5.8D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -2.953486 10 C s 194 2.725791 8 C s 128 -2.293680 5 C py 266 -1.519448 10 C dxx 169 -1.497434 7 C s 240 1.441234 9 C dyy 316 -1.441650 12 N py 238 1.339307 9 C dxy 14 1.281296 1 O s 459 -1.260618 17 O s Vector 425 Occ=0.000000D+00 E= 4.432733D+00 MO Center= -7.6D-01, 1.4D-01, -1.3D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.419977 5 C s 97 7.665613 4 C s 281 -3.761279 11 C s 99 3.515744 4 C py 165 -3.496958 7 C s 127 -3.266094 5 C px 194 2.924163 8 C s 169 -2.908104 7 C s 546 2.798746 23 H s 252 2.549982 10 C s Vector 426 Occ=0.000000D+00 E= 4.450256D+00 MO Center= -1.2D-01, 7.9D-01, -1.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.226116 11 C s 252 -4.113499 10 C s 223 3.842648 9 C s 97 -3.777004 4 C s 269 -2.867466 10 C dyy 129 2.618608 5 C pz 194 -2.366397 8 C s 237 2.303429 9 C dxx 296 1.732370 11 C dxy 225 -1.685509 9 C py Vector 427 Occ=0.000000D+00 E= 4.458762D+00 MO Center= -9.8D-01, 6.1D-01, -3.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.609282 8 C s 223 -5.957529 9 C s 128 -5.339987 5 C py 97 -3.929774 4 C s 196 -3.645649 8 C py 225 3.340091 9 C py 252 2.501216 10 C s 99 -2.401294 4 C py 397 -2.391034 15 O s 224 2.111706 9 C px Vector 428 Occ=0.000000D+00 E= 4.525816D+00 MO Center= -1.3D+00, 3.4D-01, -3.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.362110 5 C s 97 -7.091922 4 C s 194 -6.253999 8 C s 252 -5.406325 10 C s 196 5.034105 8 C py 223 4.507818 9 C s 129 4.464178 5 C pz 127 3.651826 5 C px 122 -3.613401 5 C s 99 -3.534326 4 C py Vector 429 Occ=0.000000D+00 E= 4.563424D+00 MO Center= -5.5D-01, -2.2D-02, -1.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.714930 8 C s 224 4.117677 9 C px 254 -3.578254 10 C py 126 -3.506967 5 C s 223 -3.348417 9 C s 98 -3.151117 4 C px 128 3.051954 5 C py 238 -2.978708 9 C dxy 195 2.567651 8 C px 283 -2.579485 11 C py Vector 430 Occ=0.000000D+00 E= 4.586516D+00 MO Center= 1.1D+00, -4.9D-01, 3.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.411906 5 C s 225 -3.975087 9 C py 196 3.285358 8 C py 281 -2.942425 11 C s 316 -2.768521 12 N py 224 2.753184 9 C px 254 -2.749234 10 C py 267 2.725760 10 C dxy 372 -2.226733 14 O s 343 2.169974 13 O s Vector 431 Occ=0.000000D+00 E= 4.615168D+00 MO Center= 4.6D-02, -1.2D-01, -5.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.934340 4 C s 252 -3.791145 10 C s 254 3.076912 10 C py 282 2.802383 11 C px 238 2.709239 9 C dxy 283 2.522862 11 C py 126 2.427496 5 C s 269 2.396331 10 C dyy 98 2.289710 4 C px 224 -2.294267 9 C px Vector 432 Occ=0.000000D+00 E= 4.651090D+00 MO Center= 2.5D-01, -6.2D-01, 1.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 5.077070 11 C px 254 4.899264 10 C py 223 -3.992167 9 C s 97 3.492359 4 C s 112 3.102288 4 C dxy 98 2.983796 4 C px 283 2.871156 11 C py 238 -2.690921 9 C dxy 99 -2.648022 4 C py 397 2.456916 15 O s Vector 433 Occ=0.000000D+00 E= 4.712796D+00 MO Center= -2.2D-01, -7.1D-02, -2.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.401928 5 C s 281 7.558939 11 C s 194 -5.489163 8 C s 296 -5.047794 11 C dxy 252 -4.866108 10 C s 97 -4.414635 4 C s 209 3.186299 8 C dxy 122 -3.037186 5 C s 397 3.046793 15 O s 269 3.011267 10 C dyy Vector 434 Occ=0.000000D+00 E= 4.815404D+00 MO Center= -1.0D+00, -6.0D-01, -1.0D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.870160 5 C s 194 -3.327846 8 C s 97 -3.272116 4 C s 223 2.568457 9 C s 122 -2.469178 5 C s 238 2.337326 9 C dxy 281 2.248022 11 C s 169 2.213383 7 C s 209 2.220735 8 C dxy 269 2.144494 10 C dyy Vector 435 Occ=0.000000D+00 E= 4.844195D+00 MO Center= 7.6D-01, -1.4D-01, 9.2D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.785522 5 C s 535 3.883447 22 H s 298 -2.921177 11 C dyy 266 2.878589 10 C dxx 248 2.607023 10 C s 281 -2.366553 11 C s 430 2.303943 16 N s 296 2.230749 11 C dxy 277 -2.199988 11 C s 426 -2.080677 16 N s Vector 436 Occ=0.000000D+00 E= 4.877687D+00 MO Center= -1.2D+00, 1.4D-01, -2.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.023623 16 N s 126 -2.314768 5 C s 39 -1.989451 2 N s 296 1.913756 11 C dxy 114 1.854192 4 C dyy 535 1.833916 22 H s 97 1.821985 4 C s 112 1.788635 4 C dxy 211 -1.762862 8 C dyy 190 -1.664512 8 C s Vector 437 Occ=0.000000D+00 E= 4.933628D+00 MO Center= 7.3D-01, -1.2D-01, 1.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.216698 12 N s 426 -3.420528 16 N s 39 -2.070371 2 N s 112 1.776422 4 C dxy 269 -1.774159 10 C dyy 196 1.655896 8 C py 97 1.627176 4 C s 296 1.634285 11 C dxy 194 1.615712 8 C s 252 -1.610470 10 C s Vector 438 Occ=0.000000D+00 E= 4.969217D+00 MO Center= 1.4D+00, -4.6D-02, 5.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 1.600279 8 C px 97 1.546720 4 C s 322 1.517618 12 N dyz 328 -1.474356 12 N dyz 224 1.337540 9 C px 223 -1.298009 9 C s 426 1.187691 16 N s 281 -1.120401 11 C s 310 1.106642 12 N s 253 -1.085107 10 C px Vector 439 Occ=0.000000D+00 E= 4.985315D+00 MO Center= 5.5D-01, -8.9D-01, 2.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.512401 5 C s 281 -1.929161 11 C s 254 -1.161746 10 C py 320 1.064140 12 N dxz 196 0.935595 8 C py 98 0.925381 4 C px 194 -0.912004 8 C s 326 -0.887200 12 N dxz 49 -0.866373 2 N dxz 55 0.847584 2 N dxz Vector 440 Occ=0.000000D+00 E= 4.997650D+00 MO Center= 9.4D-01, -1.0D+00, 3.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 2.042581 7 C s 281 -1.669994 11 C s 130 -1.248262 5 C s 320 1.143166 12 N dxz 223 1.106869 9 C s 326 -1.073865 12 N dxz 254 -0.970244 10 C py 224 0.940561 9 C px 43 0.861404 2 N s 133 0.788420 5 C pz Vector 441 Occ=0.000000D+00 E= 5.013728D+00 MO Center= -4.4D-01, 1.0D+00, 7.4D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.417176 5 C s 310 1.309760 12 N s 281 -1.302075 11 C s 436 -1.114026 16 N dxz 39 1.095636 2 N s 194 1.074897 8 C s 196 1.063945 8 C py 442 1.051438 16 N dxz 426 -1.029054 16 N s 98 0.998944 4 C px Vector 442 Occ=0.000000D+00 E= 5.015848D+00 MO Center= -8.4D-01, -1.9D+00, -3.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.590616 2 N dyz 57 -1.461009 2 N dyz 97 -1.451782 4 C s 223 -1.023724 9 C s 126 1.012771 5 C s 113 -0.965438 4 C dxz 525 -0.838479 21 H s 54 0.782355 2 N dxy 100 0.697828 4 C pz 48 -0.693910 2 N dxy Vector 443 Occ=0.000000D+00 E= 5.037862D+00 MO Center= -1.3D+00, 1.7D+00, -1.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 438 1.487653 16 N dyz 444 -1.372979 16 N dyz 194 1.263408 8 C s 128 1.112595 5 C py 210 0.785108 8 C dxz 132 -0.775917 5 C py 441 0.766624 16 N dxy 126 -0.761713 5 C s 43 -0.726445 2 N s 505 0.722136 19 H s Vector 444 Occ=0.000000D+00 E= 5.127479D+00 MO Center= 4.1D-01, -8.3D-01, 1.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.708747 4 C dxy 296 2.537518 11 C dxy 281 -2.479165 11 C s 126 -2.246942 5 C s 39 2.232998 2 N s 430 2.221965 16 N s 343 1.708003 13 O s 535 1.528245 22 H s 122 1.455477 5 C s 287 1.408141 11 C py Vector 445 Occ=0.000000D+00 E= 5.134819D+00 MO Center= -6.1D-01, 1.4D+00, 3.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.864363 5 C s 281 1.709885 11 C s 296 -1.575992 11 C dxy 112 -1.535379 4 C dxy 39 -1.381224 2 N s 454 -1.180486 17 O pz 14 1.063035 1 O s 287 -0.996458 11 C py 450 0.940104 17 O pz 43 -0.894290 2 N s Vector 446 Occ=0.000000D+00 E= 5.141737D+00 MO Center= 1.2D+00, -8.9D-01, 6.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.407037 5 C s 133 1.032467 5 C pz 194 0.904472 8 C s 367 -0.853203 14 O pz 426 -0.801068 16 N s 372 0.761153 14 O s 228 -0.740181 9 C px 9 0.712724 1 O pz 267 -0.713601 10 C dxy 363 0.699438 14 O pz Vector 447 Occ=0.000000D+00 E= 5.148133D+00 MO Center= 1.1D+00, -9.2D-01, 3.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 1.238902 17 O s 126 1.134023 5 C s 426 -1.112796 16 N s 39 1.039868 2 N s 257 1.034952 10 C px 97 -1.019598 4 C s 267 -1.018117 10 C dxy 250 0.972089 10 C py 430 -0.946046 16 N s 338 0.885710 13 O pz Vector 448 Occ=0.000000D+00 E= 5.155260D+00 MO Center= 2.1D+00, -8.7D-01, 7.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.547112 9 C s 426 -1.179340 16 N s 39 1.166067 2 N s 43 1.111265 2 N s 367 1.093097 14 O pz 250 0.979190 10 C py 267 -0.961273 10 C dxy 194 0.954724 8 C s 238 0.939284 9 C dxy 254 -0.887218 10 C py Vector 449 Occ=0.000000D+00 E= 5.160212D+00 MO Center= -8.8D-01, -4.6D-01, -4.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 -1.309426 2 N px 14 1.252947 1 O s 72 -1.105201 3 O s 128 -1.000804 5 C py 314 -0.971802 12 N s 43 -0.965408 2 N s 103 -0.930540 4 C py 67 -0.908843 3 O pz 431 0.902993 16 N px 39 -0.890421 2 N s Vector 450 Occ=0.000000D+00 E= 5.165068D+00 MO Center= 2.2D-01, 3.1D-01, 1.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.687798 2 N s 296 2.453146 11 C dxy 112 2.173946 4 C dxy 128 -1.693284 5 C py 97 -1.605700 4 C s 314 1.584165 12 N s 169 1.373379 7 C s 250 1.357043 10 C py 98 1.328647 4 C px 343 -1.274892 13 O s Vector 451 Occ=0.000000D+00 E= 5.175006D+00 MO Center= -2.0D+00, 2.2D-01, -7.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.001748 9 C s 169 0.928916 7 C s 147 0.920253 6 H s 483 0.909023 18 O pz 316 -0.784265 12 N py 343 0.771644 13 O s 127 0.747072 5 C px 479 -0.721992 18 O pz 432 0.693235 16 N py 123 0.685342 5 C px Vector 452 Occ=0.000000D+00 E= 5.179768D+00 MO Center= 7.6D-01, 7.3D-01, 4.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -2.969326 16 N s 223 2.816728 9 C s 126 2.412958 5 C s 238 2.409074 9 C dxy 252 -2.213602 10 C s 195 -2.034120 8 C px 169 -1.845817 7 C s 267 -1.789140 10 C dxy 250 1.773040 10 C py 224 -1.668351 9 C px Vector 453 Occ=0.000000D+00 E= 5.188868D+00 MO Center= -7.8D-01, -1.2D-01, -3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 1.946363 11 C dxy 169 1.816249 7 C s 238 -1.815788 9 C dxy 130 -1.691387 5 C s 223 -1.584667 9 C s 343 -1.480019 13 O s 209 -1.470360 8 C dxy 165 -1.420824 7 C s 269 -1.393139 10 C dyy 316 1.380797 12 N py Vector 454 Occ=0.000000D+00 E= 5.203742D+00 MO Center= -7.1D-01, -8.3D-01, -4.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.904324 5 C s 72 2.919147 3 O s 43 -2.470945 2 N s 44 2.330026 2 N px 122 -1.628830 5 C s 102 -1.474990 4 C px 194 -1.396465 8 C s 343 1.368505 13 O s 431 1.362699 16 N px 228 1.324734 9 C px Vector 455 Occ=0.000000D+00 E= 5.215946D+00 MO Center= -7.6D-01, 9.6D-01, -6.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.792633 16 N s 169 3.211121 7 C s 126 -2.614771 5 C s 488 -2.555602 18 O s 199 2.489164 8 C px 130 -2.175830 5 C s 343 2.122760 13 O s 287 -1.930282 11 C py 316 -1.913800 12 N py 257 1.894403 10 C px Vector 456 Occ=0.000000D+00 E= 5.228275D+00 MO Center= -4.3D-01, -9.6D-01, -1.1D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.492247 2 N s 169 3.243771 7 C s 102 2.215197 4 C px 130 -1.886862 5 C s 39 -1.819384 2 N s 343 1.728401 13 O s 535 1.629395 22 H s 316 -1.586177 12 N py 133 1.572143 5 C pz 72 -1.547270 3 O s Vector 457 Occ=0.000000D+00 E= 5.232972D+00 MO Center= 3.7D-02, -5.3D-01, -2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.508232 3 O s 44 3.232479 2 N px 14 -3.101399 1 O s 132 -3.082985 5 C py 343 -2.937889 13 O s 286 2.520253 11 C px 488 -2.513548 18 O s 316 2.464780 12 N py 45 -2.099363 2 N py 102 -1.907696 4 C px Vector 458 Occ=0.000000D+00 E= 5.258710D+00 MO Center= 1.3D+00, -4.2D-01, 6.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -4.039498 14 O s 430 -3.874688 16 N s 14 3.681764 1 O s 316 -3.361077 12 N py 314 3.232046 12 N s 43 -2.974766 2 N s 459 2.901779 17 O s 286 -2.728572 11 C px 44 -2.403522 2 N px 200 2.233535 8 C py Vector 459 Occ=0.000000D+00 E= 5.271772D+00 MO Center= 3.0D-01, 1.0D+00, 1.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.350745 8 C s 430 -2.965689 16 N s 314 -2.950073 12 N s 459 2.749203 17 O s 126 -2.496092 5 C s 372 2.348853 14 O s 224 2.226875 9 C px 43 2.137866 2 N s 195 1.702000 8 C px 14 -1.633130 1 O s Vector 460 Occ=0.000000D+00 E= 5.280406D+00 MO Center= -1.6D+00, 1.5D+00, -6.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 4.575127 18 O s 431 3.533869 16 N px 430 -3.472470 16 N s 132 2.428492 5 C py 459 -2.186373 17 O s 199 -1.911278 8 C px 228 1.875502 9 C px 43 1.815387 2 N s 72 -1.733827 3 O s 433 1.622305 16 N pz Vector 461 Occ=0.000000D+00 E= 5.294927D+00 MO Center= -1.3D+00, -1.3D+00, -9.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.383357 2 N s 72 -3.817358 3 O s 126 3.403338 5 C s 44 -2.485585 2 N px 223 -2.377890 9 C s 102 2.250804 4 C px 296 1.839249 11 C dxy 114 1.711232 4 C dyy 535 1.671532 22 H s 426 1.627831 16 N s Vector 462 Occ=0.000000D+00 E= 5.376065D+00 MO Center= 4.2D-01, -6.8D-01, 1.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.135244 5 C s 310 -5.939266 12 N s 39 -5.475686 2 N s 281 4.090600 11 C s 426 -3.643038 16 N s 223 3.559695 9 C s 122 -3.183988 5 C s 269 2.847812 10 C dyy 277 -2.656834 11 C s 248 2.276925 10 C s Vector 463 Occ=0.000000D+00 E= 5.517146D+00 MO Center= -7.6D-01, -4.3D-01, -1.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.630585 2 N s 426 -8.255661 16 N s 223 5.677154 9 C s 225 -3.871368 9 C py 196 3.850140 8 C py 310 -3.650144 12 N s 99 3.630118 4 C py 254 -2.773170 10 C py 43 -2.369112 2 N s 281 -2.367292 11 C s Vector 464 Occ=0.000000D+00 E= 5.534731D+00 MO Center= 5.5D-01, 5.2D-01, 3.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 8.817993 12 N s 426 -7.949903 16 N s 253 -4.510438 10 C px 281 -3.752955 11 C s 194 3.638216 8 C s 39 -3.516224 2 N s 224 2.605954 9 C px 97 2.433116 4 C s 248 -2.425413 10 C s 196 2.411787 8 C py Vector 465 Occ=0.000000D+00 E= 5.586723D+00 MO Center= 4.2D-01, -3.3D-01, 2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.060642 7 C s 252 2.580481 10 C s 253 -2.427338 10 C px 126 -2.354895 5 C s 281 -2.102449 11 C s 97 2.037027 4 C s 54 1.930498 2 N dxy 196 -1.924911 8 C py 225 1.929480 9 C py 194 1.886581 8 C s Vector 466 Occ=0.000000D+00 E= 5.596828D+00 MO Center= 3.9D-01, -5.8D-02, 2.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 2.455550 12 N dxy 267 2.439293 10 C dxy 223 -2.130832 9 C s 112 -1.727116 4 C dxy 310 1.613656 12 N s 253 -1.497073 10 C px 128 1.460794 5 C py 252 1.261536 10 C s 54 -1.199278 2 N dxy 56 1.096251 2 N dyy Vector 467 Occ=0.000000D+00 E= 5.651579D+00 MO Center= -1.4D+00, 9.0D-01, -1.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 2.810526 16 N dxy 430 -2.511841 16 N s 196 2.446920 8 C py 281 -2.359576 11 C s 428 2.333638 16 N py 195 -2.276552 8 C px 54 1.998817 2 N dxy 209 -1.977018 8 C dxy 223 1.888620 9 C s 99 1.779423 4 C py Vector 468 Occ=0.000000D+00 E= 5.666180D+00 MO Center= 9.3D-01, -1.3D+00, 3.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.605946 10 C px 223 2.496553 9 C s 112 -2.034364 4 C dxy 311 2.040556 12 N px 252 -1.822574 10 C s 41 1.605959 2 N py 54 1.584794 2 N dxy 99 1.576652 4 C py 249 1.446707 10 C px 324 -1.439708 12 N dxx Vector 469 Occ=0.000000D+00 E= 5.779876D+00 MO Center= -1.8D-01, 1.3D+00, 2.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.581510 5 C s 267 3.665507 10 C dxy 209 3.182147 8 C dxy 225 -2.869772 9 C py 325 2.852851 12 N dxy 97 -2.823223 4 C s 238 2.784334 9 C dxy 122 -2.572180 5 C s 196 2.344519 8 C py 212 2.234514 8 C dyz Vector 470 Occ=0.000000D+00 E= 5.800196D+00 MO Center= 1.3D-01, -1.5D+00, 6.3D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.508001 5 C s 112 -4.427490 4 C dxy 267 -3.831474 10 C dxy 296 -3.698576 11 C dxy 325 -2.961564 12 N dxy 194 -2.628069 8 C s 122 -2.436474 5 C s 277 2.374361 11 C s 115 -2.121243 4 C dyz 281 -2.117010 11 C s Vector 471 Occ=0.000000D+00 E= 5.988873D+00 MO Center= 8.4D-01, 2.2D+00, 7.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 4.183085 9 C py 252 4.123567 10 C s 196 -3.530750 8 C py 426 2.591817 16 N s 223 -2.401883 9 C s 401 -2.319922 15 O s 126 -2.307330 5 C s 253 -2.120167 10 C px 546 2.097995 23 H s 254 1.979562 10 C py Vector 472 Occ=0.000000D+00 E= 6.238678D+00 MO Center= -1.6D-01, 2.2D+00, 4.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.419436 8 C s 223 -1.920940 9 C s 252 1.867327 10 C s 224 1.839990 9 C px 238 -1.808261 9 C dxy 426 1.657356 16 N s 195 1.514056 8 C px 196 -1.413134 8 C py 221 -1.383761 9 C py 395 -1.369599 15 O py Vector 473 Occ=0.000000D+00 E= 6.339017D+00 MO Center= -3.3D-01, 1.9D+00, 3.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 2.814367 8 C dxy 238 2.301672 9 C dxy 252 -2.218047 10 C s 430 -1.902358 16 N s 281 1.597910 11 C s 441 -1.581666 16 N dxy 210 1.529821 8 C dxz 223 1.514654 9 C s 424 -1.414121 16 N py 237 -1.364086 9 C dxx Vector 474 Occ=0.000000D+00 E= 6.375983D+00 MO Center= -1.8D-01, -1.6D+00, -2.9D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 2.219412 9 C dxy 269 2.186259 10 C dyy 112 -2.109656 4 C dxy 223 2.056657 9 C s 39 2.003821 2 N s 194 -1.999798 8 C s 126 1.910922 5 C s 277 -1.738701 11 C s 122 -1.654379 5 C s 209 1.578974 8 C dxy Vector 475 Occ=0.000000D+00 E= 6.396501D+00 MO Center= 1.9D+00, -9.4D-01, 6.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 269 2.256962 10 C dyy 126 1.958856 5 C s 327 -1.967210 12 N dyy 97 -1.521641 4 C s 310 1.414539 12 N s 314 -1.399455 12 N s 307 -1.392383 12 N px 43 1.313783 2 N s 238 1.260169 9 C dxy 366 1.258952 14 O py Vector 476 Occ=0.000000D+00 E= 6.479358D+00 MO Center= -1.8D+00, 1.9D+00, -1.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.856898 16 N px 481 1.744799 18 O px 488 1.429357 18 O s 440 -1.374587 16 N dxx 498 1.337363 18 O dxx 459 -1.148079 17 O s 223 1.016834 9 C s 196 -0.959776 8 C py 500 0.959872 18 O dxz 477 -0.927362 18 O px Vector 477 Occ=0.000000D+00 E= 6.508511D+00 MO Center= -1.2D-01, -1.6D+00, -5.4D-03, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.501100 2 N px 98 -1.441592 4 C px 308 1.205922 12 N py 126 -1.186711 5 C s 325 1.140293 12 N dxy 14 -1.115145 1 O s 40 1.092937 2 N px 254 -1.063662 10 C py 282 -1.060483 11 C px 8 -1.039250 1 O py Vector 478 Occ=0.000000D+00 E= 6.523506D+00 MO Center= 1.8D+00, -9.8D-01, 5.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 1.992744 12 N py 325 1.948899 12 N dxy 254 -1.800813 10 C py 281 -1.747136 11 C s 126 1.388980 5 C s 312 1.261003 12 N py 337 1.232170 13 O py 267 1.159368 10 C dxy 343 -1.153766 13 O s 98 1.104442 4 C px Vector 479 Occ=0.000000D+00 E= 6.858526D+00 MO Center= -7.2D-01, -3.5D+00, -1.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.159523 1 O dxz 22 0.831001 1 O dyz 223 0.615581 9 C s 18 -0.566934 1 O dxx 26 -0.565287 1 O dxz 126 0.524580 5 C s 80 -0.514462 3 O dyz 23 0.499267 1 O dzz 169 -0.457551 7 C s 28 -0.418768 1 O dyz Vector 480 Occ=0.000000D+00 E= 6.864264D+00 MO Center= 3.2D+00, -7.8D-01, 1.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 1.170902 14 O dxz 380 0.934487 14 O dyz 310 0.764180 12 N s 351 0.706018 13 O dyz 314 0.621785 12 N s 384 -0.579485 14 O dxz 97 0.488652 4 C s 349 -0.472857 13 O dxz 386 -0.452097 14 O dyz 376 -0.438751 14 O dxx Vector 481 Occ=0.000000D+00 E= 6.873391D+00 MO Center= -5.8D-01, 2.9D+00, 4.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.189397 17 O dxz 169 -0.692522 7 C s 407 0.686542 15 O dxz 126 0.618120 5 C s 471 -0.594244 17 O dxz 467 -0.583082 17 O dyz 409 -0.513028 15 O dyz 281 0.497162 11 C s 463 -0.448560 17 O dxx 133 -0.392740 5 C pz Vector 482 Occ=0.000000D+00 E= 6.893358D+00 MO Center= -6.4D-01, -1.3D+00, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.218957 3 O dyz 194 -0.790169 8 C s 349 -0.697225 13 O dxz 86 -0.628173 3 O dyz 128 0.619971 5 C py 546 0.519999 23 H s 22 0.504352 1 O dyz 77 -0.496678 3 O dxy 254 -0.472894 10 C py 314 0.447676 12 N s Vector 483 Occ=0.000000D+00 E= 6.896528D+00 MO Center= 1.8D+00, -4.1D-01, 5.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.712401 11 C s 349 1.147922 13 O dxz 80 0.856393 3 O dyz 546 -0.780645 23 H s 169 0.764302 7 C s 351 -0.649207 13 O dyz 253 0.640391 10 C px 378 0.633719 14 O dxz 252 -0.605689 10 C s 401 0.607077 15 O s Vector 484 Occ=0.000000D+00 E= 6.902494D+00 MO Center= -2.2D+00, 1.6D+00, -3.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.291186 7 C s 496 -1.218736 18 O dyz 223 1.094602 9 C s 252 -0.943104 10 C s 97 -0.776107 4 C s 130 -0.744432 5 C s 148 0.701511 6 H s 131 0.692322 5 C px 502 0.629214 18 O dyz 195 -0.594412 8 C px Vector 485 Occ=0.000000D+00 E= 6.963696D+00 MO Center= 2.1D+00, -5.9D-01, 6.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -2.159927 12 N s 126 2.081003 5 C s 43 -1.541884 2 N s 252 1.438870 10 C s 257 0.982258 10 C px 535 0.903845 22 H s 296 0.833425 11 C dxy 169 -0.828230 7 C s 165 -0.756744 7 C s 348 -0.685291 13 O dxy Vector 486 Occ=0.000000D+00 E= 6.971625D+00 MO Center= 5.5D-01, -2.4D+00, 2.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.281963 2 N s 281 2.247192 11 C s 253 1.630988 10 C px 194 -1.222566 8 C s 97 -1.158674 4 C s 314 -1.147015 12 N s 252 -1.102235 10 C s 254 1.012668 10 C py 310 -1.000794 12 N s 169 0.911156 7 C s Vector 487 Occ=0.000000D+00 E= 7.000683D+00 MO Center= 2.3D+00, -7.2D-01, 8.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.839274 11 C s 223 -2.344587 9 C s 128 1.543057 5 C py 97 -1.531749 4 C s 254 1.533024 10 C py 312 -1.509166 12 N py 43 1.267283 2 N s 98 -1.256299 4 C px 339 1.063398 13 O s 195 1.023754 8 C px Vector 488 Occ=0.000000D+00 E= 7.024398D+00 MO Center= -1.9D+00, 1.9D+00, -2.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -2.434363 9 C s 165 2.330976 7 C s 430 2.210637 16 N s 169 1.782528 7 C s 195 1.716406 8 C px 98 1.437063 4 C px 99 -1.363833 4 C py 129 1.300449 5 C pz 199 1.183312 8 C px 426 1.136786 16 N s Vector 489 Occ=0.000000D+00 E= 7.038024D+00 MO Center= -1.2D+00, -1.0D+00, -3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.863172 11 C s 98 -2.058246 4 C px 165 -1.829271 7 C s 169 -1.728785 7 C s 254 1.575382 10 C py 196 -1.499733 8 C py 129 -1.339061 5 C pz 194 1.240529 8 C s 41 -1.073588 2 N py 43 -1.065037 2 N s Vector 490 Occ=0.000000D+00 E= 7.042722D+00 MO Center= -1.6D+00, 1.4D+00, -1.8D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 2.525771 5 C py 223 2.058699 9 C s 194 -1.670627 8 C s 196 1.635266 8 C py 99 1.520835 4 C py 225 -1.487693 9 C py 254 -1.466841 10 C py 169 -1.326390 7 C s 430 -1.280162 16 N s 97 1.036211 4 C s Vector 491 Occ=0.000000D+00 E= 7.052128D+00 MO Center= -1.1D+00, -2.7D+00, -4.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.617803 5 C py 281 -1.266327 11 C s 196 1.224084 8 C py 254 -1.005345 10 C py 22 -0.952573 1 O dyz 194 -0.923145 8 C s 97 0.849045 4 C s 225 -0.784829 9 C py 169 0.749332 7 C s 129 0.705536 5 C pz Vector 492 Occ=0.000000D+00 E= 7.055573D+00 MO Center= 2.6D+00, -6.5D-01, 8.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 380 1.011676 14 O dyz 349 0.816943 13 O dxz 351 0.792261 13 O dyz 386 -0.731314 14 O dyz 378 -0.714048 14 O dxz 328 -0.709399 12 N dyz 357 -0.575501 13 O dyz 355 -0.567027 13 O dxz 252 0.532641 10 C s 281 0.524564 11 C s Vector 493 Occ=0.000000D+00 E= 7.074721D+00 MO Center= -1.3D+00, 2.4D+00, 1.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 -0.919418 18 O dxz 467 0.904838 17 O dyz 169 0.732291 7 C s 409 -0.606336 15 O dyz 500 0.602906 18 O dxz 473 -0.594735 17 O dyz 165 0.561349 7 C s 197 0.529429 8 C pz 429 -0.509757 16 N pz 497 -0.453618 18 O dzz Vector 494 Occ=0.000000D+00 E= 7.086181D+00 MO Center= -8.6D-01, -2.5D+00, -2.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.944713 7 C s 78 0.933664 3 O dxz 22 0.818974 1 O dyz 223 -0.795024 9 C s 281 0.672370 11 C s 84 -0.628722 3 O dxz 20 -0.615172 1 O dxz 133 -0.572111 5 C pz 165 -0.573733 7 C s 28 -0.549748 1 O dyz Vector 495 Occ=0.000000D+00 E= 7.100084D+00 MO Center= 2.7D+00, 8.1D-02, 9.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.497413 11 C s 254 2.278136 10 C py 223 -1.740283 9 C s 351 1.147676 13 O dyz 380 -1.080746 14 O dyz 224 -0.973208 9 C px 283 0.960836 11 C py 97 -0.950354 4 C s 225 0.915268 9 C py 312 -0.810281 12 N py Vector 496 Occ=0.000000D+00 E= 7.100482D+00 MO Center= 8.1D-01, 1.6D+00, 7.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -1.103878 11 C s 126 1.082436 5 C s 169 1.060254 7 C s 409 0.988814 15 O dyz 415 -0.714432 15 O dyz 130 -0.710511 5 C s 406 -0.713538 15 O dxy 133 0.688463 5 C pz 407 0.648541 15 O dxz 410 0.649195 15 O dzz Vector 497 Occ=0.000000D+00 E= 7.111413D+00 MO Center= -2.4D-01, 2.4D+00, 4.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.998029 15 O dxz 465 -0.740619 17 O dxz 413 -0.686818 15 O dxz 409 -0.678282 15 O dyz 494 0.665406 18 O dxz 223 0.514423 9 C s 500 -0.511952 18 O dxz 471 0.471169 17 O dxz 415 0.460125 15 O dyz 442 -0.420182 16 N dxz Vector 498 Occ=0.000000D+00 E= 7.178792D+00 MO Center= 1.3D+00, -1.3D+00, 4.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.060214 5 C py 312 0.853373 12 N py 254 -0.803516 10 C py 77 -0.786518 3 O dxy 195 0.673474 8 C px 224 0.651525 9 C px 165 0.619388 7 C s 252 0.595183 10 C s 98 -0.583717 4 C px 350 -0.582335 13 O dyy Vector 499 Occ=0.000000D+00 E= 7.188714D+00 MO Center= 4.9D-01, -1.8D+00, 1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.824403 11 C s 97 -1.591905 4 C s 283 1.159257 11 C py 126 1.144182 5 C s 196 -1.004136 8 C py 252 -1.004242 10 C s 99 -0.998489 4 C py 77 0.980152 3 O dxy 296 -0.932740 11 C dxy 128 -0.907467 5 C py Vector 500 Occ=0.000000D+00 E= 7.204295D+00 MO Center= -1.6D+00, 2.5D+00, 7.9D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.761471 8 C s 493 1.297427 18 O dxy 128 -1.176575 5 C py 464 -1.097009 17 O dxy 281 -0.967364 11 C s 499 -0.964193 18 O dxy 470 0.846888 17 O dxy 224 0.827794 9 C px 455 -0.781264 17 O s 98 0.711792 4 C px Vector 501 Occ=0.000000D+00 E= 7.267371D+00 MO Center= -8.3D-01, 2.7D+00, 3.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.321145 16 N s 455 -2.015021 17 O s 238 1.157825 9 C dxy 195 1.145901 8 C px 223 -0.932984 9 C s 126 0.905378 5 C s 43 0.840742 2 N s 314 0.820554 12 N s 209 0.806407 8 C dxy 474 0.807050 17 O dzz Vector 502 Occ=0.000000D+00 E= 7.315928D+00 MO Center= 7.5D-01, -7.4D-01, 3.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.343996 2 N s 310 1.890123 12 N s 169 1.610466 7 C s 43 1.580794 2 N s 99 1.511086 4 C py 311 -1.515910 12 N px 41 1.490908 2 N py 281 -1.417648 11 C s 430 1.412410 16 N s 253 -1.276265 10 C px Vector 503 Occ=0.000000D+00 E= 7.351829D+00 MO Center= 1.3D-01, -1.6D+00, 9.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.490971 2 N s 310 -3.266674 12 N s 223 2.931801 9 C s 97 -2.852648 4 C s 99 2.854522 4 C py 253 2.232295 10 C px 41 1.993991 2 N py 43 1.981196 2 N s 252 1.806832 10 C s 195 -1.732123 8 C px Vector 504 Occ=0.000000D+00 E= 7.356851D+00 MO Center= -1.2D-01, 2.0D+00, 4.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 3.643313 12 N s 430 -3.449124 16 N s 426 -3.411818 16 N s 194 3.060955 8 C s 253 -2.702569 10 C px 281 -2.635313 11 C s 397 -2.210021 15 O s 428 2.096569 16 N py 196 1.720052 8 C py 195 -1.670496 8 C px Vector 505 Occ=0.000000D+00 E= 7.485739D+00 MO Center= 5.3D-01, 1.9D+00, 6.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.070443 15 O s 426 -4.745336 16 N s 225 -4.662607 9 C py 252 -4.448101 10 C s 196 3.578457 8 C py 398 -2.467894 15 O px 219 -2.419570 9 C s 223 2.323561 9 C s 240 -2.296725 9 C dyy 126 2.256318 5 C s Vector 506 Occ=0.000000D+00 E= 7.513201D+00 MO Center= 5.2D-01, 1.5D+00, 5.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 4.935152 15 O s 223 3.966083 9 C s 225 -3.891515 9 C py 126 3.630241 5 C s 281 3.300613 11 C s 253 3.152891 10 C px 194 -2.950201 8 C s 252 -2.845613 10 C s 196 2.778756 8 C py 219 -2.147372 9 C s Vector 507 Occ=0.000000D+00 E= 7.521645D+00 MO Center= -8.2D-01, -2.0D+00, -2.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.342289 2 N s 68 3.059200 3 O s 10 2.305581 1 O s 281 -2.263496 11 C s 368 1.947431 14 O s 484 -1.534813 18 O s 69 1.490246 3 O px 41 1.480779 2 N py 312 1.488009 12 N py 35 -1.373920 2 N s Vector 508 Occ=0.000000D+00 E= 7.528709D+00 MO Center= 1.4D+00, -4.0D-01, 6.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 3.368590 14 O s 314 2.294017 12 N s 484 -1.870856 18 O s 430 -1.727517 16 N s 10 -1.680073 1 O s 370 1.604413 14 O py 311 -1.557055 12 N px 253 -1.481007 10 C px 43 -1.443406 2 N s 281 -1.379549 11 C s Vector 509 Occ=0.000000D+00 E= 7.548439D+00 MO Center= 1.1D+00, 4.4D-01, 6.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 3.617951 13 O s 312 -3.295469 12 N py 254 3.253156 10 C py 455 -3.074623 17 O s 10 2.758409 1 O s 368 -2.707259 14 O s 225 2.084083 9 C py 196 -1.951804 8 C py 223 -1.662452 9 C s 98 1.572536 4 C px Vector 510 Occ=0.000000D+00 E= 7.573707D+00 MO Center= 1.8D-01, -7.5D-01, 1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.262659 9 C s 281 -4.815011 11 C s 68 -3.781355 3 O s 312 3.467919 12 N py 339 -3.378778 13 O s 10 3.240921 1 O s 98 3.246571 4 C px 40 -2.965470 2 N px 254 -2.906207 10 C py 368 2.867326 14 O s Vector 511 Occ=0.000000D+00 E= 7.582871D+00 MO Center= -1.4D+00, 4.2D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.342401 5 C s 223 -4.707032 9 C s 484 -4.199592 18 O s 455 4.128514 17 O s 195 3.796381 8 C px 98 3.760450 4 C px 427 -3.668494 16 N px 281 -3.606542 11 C s 10 3.566261 1 O s 68 -3.170401 3 O s Vector 512 Occ=0.000000D+00 E= 7.666348D+00 MO Center= -2.5D-02, 2.6D+00, 5.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -2.891687 16 N s 484 -2.839886 18 O s 194 2.787248 8 C s 427 -2.293767 16 N px 126 2.124342 5 C s 196 1.852068 8 C py 238 1.855543 9 C dxy 223 -1.777602 9 C s 455 1.705657 17 O s 209 1.547931 8 C dxy Vector 513 Occ=0.000000D+00 E= 7.693465D+00 MO Center= 9.8D-01, 2.3D+00, 8.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.237017 9 C px 195 2.687374 8 C px 399 2.407727 15 O py 412 -2.368948 15 O dxy 401 -2.351104 15 O s 545 -2.236827 23 H s 194 1.947245 8 C s 551 -1.808112 23 H px 406 1.781502 15 O dxy 254 -1.740586 10 C py Vector 514 Occ=0.000000D+00 E= 8.769932D+00 MO Center= 6.9D-01, -4.7D-01, 2.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.437338 11 C s 252 3.632766 10 C s 248 3.456394 10 C s 97 3.434223 4 C s 219 2.941472 9 C s 314 -2.713373 12 N s 281 2.369615 11 C s 93 2.287266 4 C s 223 2.223795 9 C s 169 2.111087 7 C s Vector 515 Occ=0.000000D+00 E= 8.810017D+00 MO Center= 1.7D-01, 2.8D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.211290 9 C s 194 4.054289 8 C s 223 3.408698 9 C s 97 -3.075278 4 C s 190 2.935704 8 C s 277 -2.757525 11 C s 93 -2.600863 4 C s 430 -2.327003 16 N s 43 2.252920 2 N s 236 -2.098900 9 C dzz Vector 516 Occ=0.000000D+00 E= 8.939504D+00 MO Center= -1.9D-01, 1.1D-02, -4.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.521110 10 C s 165 5.191173 7 C s 194 -3.729806 8 C s 97 -3.166279 4 C s 248 3.172644 10 C s 190 -3.135818 8 C s 169 2.866189 7 C s 126 -2.793145 5 C s 161 2.781608 7 C s 430 2.688319 16 N s Vector 517 Occ=0.000000D+00 E= 8.972595D+00 MO Center= -7.2D-01, -7.5D-02, -1.3D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.882801 7 C s 126 -5.765844 5 C s 169 5.615909 7 C s 161 3.943424 7 C s 252 -3.657572 10 C s 130 -2.476252 5 C s 97 2.354196 4 C s 173 -2.328576 7 C dxx 182 -2.338485 7 C dyy 176 -2.326203 7 C dyy Vector 518 Occ=0.000000D+00 E= 9.012077D+00 MO Center= -1.2D+00, -6.8D-02, -1.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.651620 5 C s 122 4.230172 5 C s 169 4.207792 7 C s 161 3.435191 7 C s 140 -2.994797 5 C dxx 143 -2.945313 5 C dyy 145 -2.856601 5 C dzz 139 -2.749892 5 C dzz 134 -2.704298 5 C dxx 137 -2.693624 5 C dyy Vector 519 Occ=0.000000D+00 E= 9.038129D+00 MO Center= -4.2D-02, 2.1D-01, 7.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.432404 8 C s 223 -7.024166 9 C s 97 -4.503306 4 C s 281 3.580204 11 C s 190 2.939228 8 C s 252 2.660040 10 C s 93 -2.636653 4 C s 219 -2.629026 9 C s 126 -2.339192 5 C s 277 2.176664 11 C s Vector 520 Occ=0.000000D+00 E= 9.137668D+00 MO Center= 3.5D-01, -5.9D-01, 1.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.936501 11 C s 97 7.381101 4 C s 252 6.919509 10 C s 223 -5.420868 9 C s 126 -5.043532 5 C s 194 4.590175 8 C s 277 -3.093074 11 C s 93 2.424905 4 C s 248 2.258095 10 C s 300 1.858008 11 C dzz Vector 521 Occ=0.000000D+00 E= 1.283877D+01 MO Center= 7.1D-01, -1.2D+00, 2.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 -5.311627 12 N s 39 5.240929 2 N s 35 4.661306 2 N s 306 -4.669319 12 N s 52 -2.238106 2 N dzz 318 2.246758 12 N dxx 323 2.249225 12 N dzz 47 -2.226536 2 N dxx 50 -2.236067 2 N dyy 321 2.225851 12 N dyy Vector 522 Occ=0.000000D+00 E= 1.285194D+01 MO Center= 7.1D-01, -5.6D-01, 3.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.454269 12 N s 306 4.694544 12 N s 39 4.476695 2 N s 35 3.868639 2 N s 426 -3.237184 16 N s 422 -2.786553 16 N s 318 -2.273080 12 N dxx 323 -2.276057 12 N dzz 321 -2.255470 12 N dyy 327 -1.931703 12 N dyy Vector 523 Occ=0.000000D+00 E= 1.287980D+01 MO Center= -1.3D+00, 1.2D+00, -9.0D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.420532 16 N s 422 5.805388 16 N s 39 3.737080 2 N s 437 -2.862901 16 N dyy 439 -2.866568 16 N dzz 35 2.842295 2 N s 434 -2.855002 16 N dxx 440 -2.489878 16 N dxx 445 -2.500529 16 N dzz 443 -2.457982 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.792829D+01 MO Center= 8.8D-01, -7.9D-01, 4.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -5.054140 12 N s 43 4.886019 2 N s 364 -3.471629 14 O s 339 -3.381299 13 O s 335 -3.355042 13 O s 64 3.336107 3 O s 6 3.266223 1 O s 343 3.267806 13 O s 368 -3.277593 14 O s 10 3.237618 1 O s Vector 525 Occ=0.000000D+00 E= 1.795281D+01 MO Center= -6.2D-01, 2.2D+00, 3.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.232155 16 N s 451 4.975342 17 O s 455 4.908233 17 O s 459 -4.275030 17 O s 480 3.969813 18 O s 484 3.814725 18 O s 314 -3.724069 12 N s 488 -3.547363 18 O s 223 -2.623359 9 C s 397 -2.549167 15 O s Vector 526 Occ=0.000000D+00 E= 1.796507D+01 MO Center= 5.0D-01, -1.8D+00, 1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.135501 2 N s 314 5.587999 12 N s 64 4.092081 3 O s 68 4.036184 3 O s 6 3.985799 1 O s 10 3.983927 1 O s 14 -3.877559 1 O s 335 3.521827 13 O s 339 3.513629 13 O s 72 -3.491628 3 O s Vector 527 Occ=0.000000D+00 E= 1.802993D+01 MO Center= 1.3D-01, 1.9D+00, 5.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.490310 15 O s 393 5.728095 15 O s 430 5.291325 16 N s 488 -4.599604 18 O s 484 4.310239 18 O s 480 4.019954 18 O s 223 3.739878 9 C s 314 3.033331 12 N s 252 -2.686099 10 C s 405 -2.604500 15 O dxx Vector 528 Occ=0.000000D+00 E= 1.814370D+01 MO Center= 1.1D+00, -1.5D+00, 3.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.774260 1 O s 343 -5.552893 13 O s 372 5.459269 14 O s 72 -4.947538 3 O s 316 4.479129 12 N py 10 -4.377600 1 O s 339 4.302806 13 O s 368 -4.324226 14 O s 68 3.937040 3 O s 335 3.786678 13 O s Vector 529 Occ=0.000000D+00 E= 1.815508D+01 MO Center= 5.0D-01, -1.3D+00, 2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -5.852439 3 O s 14 5.625732 1 O s 343 5.453055 13 O s 372 -5.345737 14 O s 316 -4.798992 12 N py 68 4.453661 3 O s 10 -4.305860 1 O s 44 -4.149234 2 N px 339 -4.041518 13 O s 368 3.980183 14 O s Vector 530 Occ=0.000000D+00 E= 1.818430D+01 MO Center= -1.2D+00, 2.3D+00, 1.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.014010 17 O s 488 -6.709954 18 O s 455 -6.179765 17 O s 484 5.341127 18 O s 451 -4.872784 17 O s 480 4.277220 18 O s 431 -4.237736 16 N px 432 -3.652891 16 N py 397 -2.769402 15 O s 72 -2.623655 3 O s Vector 531 Occ=0.000000D+00 E= 3.554505D+01 MO Center= -1.1D+00, -7.0D-02, -2.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.671237 7 C s 169 5.771951 7 C s 161 5.279025 7 C s 157 -4.294082 7 C s 126 3.316665 5 C s 184 -2.948573 7 C dzz 182 -2.845293 7 C dyy 133 2.758604 5 C pz 179 -2.763085 7 C dxx 178 -2.654682 7 C dzz Vector 532 Occ=0.000000D+00 E= 3.569901D+01 MO Center= 3.8D-01, -3.5D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.473756 11 C s 194 4.162210 8 C s 97 4.044540 4 C s 252 3.834058 10 C s 126 3.717064 5 C s 169 3.272798 7 C s 219 3.031670 9 C s 273 -2.685906 11 C s 281 2.617343 11 C s 314 -2.187666 12 N s Vector 533 Occ=0.000000D+00 E= 3.615504D+01 MO Center= 4.0D-01, -2.6D-02, 2.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.173794 9 C s 277 -3.966142 11 C s 223 3.272408 9 C s 281 -3.267979 11 C s 215 -2.874345 9 C s 194 2.840622 8 C s 273 2.733741 11 C s 97 -2.413556 4 C s 190 2.212928 8 C s 237 -2.093819 9 C dxx Vector 534 Occ=0.000000D+00 E= 3.625124D+01 MO Center= -8.9D-03, 3.0D-01, -8.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.987798 10 C s 194 -6.071973 8 C s 126 4.168389 5 C s 165 -3.890443 7 C s 281 -3.431951 11 C s 190 -3.194613 8 C s 248 3.125761 10 C s 314 -3.107277 12 N s 186 2.817455 8 C s 244 -2.768472 10 C s Vector 535 Occ=0.000000D+00 E= 3.634837D+01 MO Center= -1.4D-01, -4.1D-01, -5.0D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.147783 4 C s 223 5.285252 9 C s 194 -4.835056 8 C s 252 -3.895690 10 C s 93 3.723944 4 C s 281 -3.329203 11 C s 89 -3.257342 4 C s 43 -3.058636 2 N s 114 -2.837305 4 C dyy 116 -2.346669 4 C dzz Vector 536 Occ=0.000000D+00 E= 3.669137D+01 MO Center= -1.6D-01, -9.8D-02, -2.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.256222 5 C s 252 -5.128871 10 C s 122 4.358138 5 C s 223 4.129861 9 C s 281 3.869625 11 C s 248 -3.821518 10 C s 165 -3.452863 7 C s 118 -3.371211 5 C s 97 -3.338446 4 C s 194 -3.221365 8 C s Vector 537 Occ=0.000000D+00 E= 3.684726D+01 MO Center= -2.6D-01, -6.8D-02, -1.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.426342 5 C s 97 4.066153 4 C s 194 3.843630 8 C s 165 -3.415232 7 C s 223 -3.161603 9 C s 93 3.134982 4 C s 281 -3.027043 11 C s 190 2.999253 8 C s 219 -2.815549 9 C s 43 -2.587688 2 N s Vector 538 Occ=0.000000D+00 E= 5.106918D+01 MO Center= 1.2D-03, -1.4D+00, 2.6D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.649559 2 N s 310 -4.662050 12 N s 35 4.182717 2 N s 31 -3.495902 2 N s 306 -2.986299 12 N s 302 2.474511 12 N s 426 -2.416615 16 N s 58 -2.190517 2 N dzz 56 -2.159881 2 N dyy 53 -2.138423 2 N dxx Vector 539 Occ=0.000000D+00 E= 5.113264D+01 MO Center= 7.1D-01, 7.1D-01, 4.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.323782 12 N s 426 -5.846766 16 N s 306 3.843844 12 N s 422 -3.405422 16 N s 302 -3.229068 12 N s 418 2.935265 16 N s 39 2.116338 2 N s 329 -2.050894 12 N dzz 324 -2.025685 12 N dxx 327 -1.970532 12 N dyy Vector 540 Occ=0.000000D+00 E= 5.140079D+01 MO Center= -6.0D-01, 1.5D-01, 8.8D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.828687 16 N s 39 5.745927 2 N s 310 3.762524 12 N s 422 3.603255 16 N s 418 -3.142875 16 N s 35 3.006453 2 N s 31 -2.618420 2 N s 306 2.353722 12 N s 440 -2.090361 16 N dxx 445 -2.095946 16 N dzz Vector 541 Occ=0.000000D+00 E= 6.772046D+01 MO Center= 1.2D+00, -1.4D+00, 4.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.921743 12 N s 43 -6.120855 2 N s 368 4.036953 14 O s 343 -3.954471 13 O s 339 3.687771 13 O s 10 -3.569268 1 O s 372 -3.408020 14 O s 68 -3.313724 3 O s 72 3.314289 3 O s 14 3.168733 1 O s Vector 542 Occ=0.000000D+00 E= 6.784393D+01 MO Center= -8.5D-02, 8.9D-01, 2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.288166 16 N s 314 -5.667763 12 N s 43 -4.096830 2 N s 455 3.923569 17 O s 459 -3.784607 17 O s 484 3.139665 18 O s 343 3.055552 13 O s 488 -3.004426 18 O s 339 -2.976404 13 O s 68 -2.759357 3 O s Vector 543 Occ=0.000000D+00 E= 6.789991D+01 MO Center= -4.6D-01, 8.2D-03, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.772438 16 N s 43 6.738444 2 N s 314 4.158939 12 N s 459 -3.725569 17 O s 14 -3.692090 1 O s 455 3.685573 17 O s 10 3.563421 1 O s 484 2.959899 18 O s 68 2.932695 3 O s 488 -2.874990 18 O s Vector 544 Occ=0.000000D+00 E= 6.823987D+01 MO Center= -2.9D-01, 2.1D+00, 3.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -6.634948 18 O s 397 6.411294 15 O s 484 5.338622 18 O s 430 4.630418 16 N s 223 4.403824 9 C s 393 3.716994 15 O s 389 -3.282120 15 O s 431 -3.200085 16 N px 480 3.158704 18 O s 252 -2.989542 10 C s Vector 545 Occ=0.000000D+00 E= 6.848505D+01 MO Center= 1.9D+00, -8.8D-01, 6.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 7.442286 13 O s 372 -7.343327 14 O s 316 -6.240896 12 N py 368 5.247068 14 O s 339 -5.213565 13 O s 14 -5.069345 1 O s 72 3.969122 3 O s 10 3.523175 1 O s 335 -3.033816 13 O s 364 3.002106 14 O s Vector 546 Occ=0.000000D+00 E= 6.855640D+01 MO Center= -2.2D-01, -2.2D+00, -6.5D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -7.979350 3 O s 14 7.811238 1 O s 44 -5.683664 2 N px 68 5.635654 3 O s 10 -5.412978 1 O s 343 4.988844 13 O s 372 -4.881330 14 O s 316 -4.530573 12 N py 339 -3.388325 13 O s 368 3.300835 14 O s Vector 547 Occ=0.000000D+00 E= 6.879440D+01 MO Center= -8.3D-01, 2.5D+00, 3.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.119420 17 O s 488 -6.653242 18 O s 455 -6.589534 17 O s 484 4.774630 18 O s 397 -4.666823 15 O s 431 -4.496771 16 N px 432 -4.222050 16 N py 451 -3.373715 17 O s 447 3.017468 17 O s 433 -2.815090 16 N pz center of mass -------------- x = 0.04584987 y = 0.00855089 z = 0.05183537 moments of inertia (a.u.) ------------------ 4060.178053560562 5.908234289509 -1056.566252920506 5.908234289509 3651.409464096919 -338.905837353082 -1056.566252920506 -338.905837353082 6385.462990309218 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 -0.301372 -0.921172 -0.921172 1.540972 1 0 1 0 0.296939 -0.591595 -0.591595 1.480129 1 0 0 1 -0.601323 -0.134368 -0.134368 -0.332588 2 2 0 0 -106.845723 -812.305329 -812.305329 1517.764934 2 1 1 0 0.713885 2.850657 2.850657 -4.987430 2 1 0 1 -10.124827 -279.735897 -279.735897 549.346967 2 0 2 0 -107.484997 -916.541238 -916.541238 1725.597478 2 0 1 1 -2.423093 -87.372815 -87.372815 172.322538 2 0 0 2 -75.619283 -223.571216 -223.571216 371.523149 Line search: step= 1.00 grad=-4.5D-07 hess= 1.3D-07 energy= -961.313364 mode=accept new step= 1.00 predicted energy= -961.313364 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 19 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.53332843 -3.67159736 -0.07824329 2 N 7.0000 -1.13727015 -2.64172456 -0.41665512 3 O 8.0000 -2.28512362 -2.66577823 -0.89492151 4 C 6.0000 -0.51688884 -1.36643169 -0.26079179 5 C 6.0000 -1.26091366 -0.15155451 -0.74205261 6 H 1.0000 -2.30655701 -0.23156521 -0.45066764 7 C 6.0000 -1.22065463 -0.03600379 -2.28630918 8 C 6.0000 -0.68144546 1.07907706 -0.08005186 9 C 6.0000 0.63290211 1.13811688 0.44238172 10 C 6.0000 1.38100710 -0.07457844 0.50642711 11 C 6.0000 0.73429911 -1.30426670 0.25755559 12 N 7.0000 2.74246105 -0.12004792 0.93125424 13 O 8.0000 3.39158593 0.92817263 1.01468304 14 O 8.0000 3.23915064 -1.23493500 1.18069479 15 O 8.0000 1.12047668 2.26341963 0.91891627 16 N 7.0000 -1.48872473 2.19729905 -0.04957367 17 O 8.0000 -1.04657310 3.30599974 0.43986490 18 O 8.0000 -2.64620228 2.14592916 -0.49897160 19 H 1.0000 -1.68319382 -0.91140493 -2.73886852 20 H 1.0000 -0.18949635 0.03761245 -2.63428440 21 H 1.0000 -1.76547736 0.84997888 -2.60811498 22 H 1.0000 1.25836930 -2.21274462 0.50286651 23 H 1.0000 0.35681857 2.92685043 0.81875848 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1268.8291648149 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.5409721555 1.4801287200 -0.3325875560 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94112E-07 Largest S eigenvalue : 5.55365E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.94D-07 9.95D-07 1.18D-06 1.68D-06 3.89D-06 5.55D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 25009.8 Time prior to 1st pass: 25009.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.3133646184 -2.23D+03 1.56D-06 1.63D-07 25098.1 d= 0,ls=0.0,diis 2 -961.3133645133 1.05D-07 1.16D-06 1.27D-06 25189.1 Total DFT energy = -961.313364513323 One electron energy = -3851.829215477891 Coulomb energy = 1742.926104916438 Exchange-Corr. energy = -121.239418766779 Nuclear repulsion energy = 1268.829164814909 Numeric. integr. density = 126.000002000569 Total iterative time = 179.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.906052D+01 MO Center= 1.1D+00, 2.3D+00, 9.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552722 15 O s 389 0.463102 15 O s 397 0.048054 15 O s 223 0.029964 9 C s Vector 2 Occ=2.000000D+00 E=-1.904074D+01 MO Center= -2.3D+00, -2.7D+00, -8.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552702 3 O s 60 0.463230 3 O s 72 -0.059105 3 O s 68 0.045808 3 O s 43 0.039461 2 N s 44 -0.030225 2 N px Vector 3 Occ=2.000000D+00 E=-1.903972D+01 MO Center= -1.0D+00, 3.3D+00, 4.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552718 17 O s 447 0.463194 17 O s 459 -0.060560 17 O s 455 0.047738 17 O s 430 0.045279 16 N s Vector 4 Occ=2.000000D+00 E=-1.903738D+01 MO Center= -5.3D-01, -3.7D+00, -7.8D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552702 1 O s 2 0.463232 1 O s 14 -0.060831 1 O s 10 0.045981 1 O s 43 0.045698 2 N s Vector 5 Occ=2.000000D+00 E=-1.903672D+01 MO Center= -2.6D+00, 2.1D+00, -5.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552707 18 O s 476 0.463214 18 O s 488 -0.060143 18 O s 484 0.046835 18 O s 430 0.043698 16 N s 431 -0.028896 16 N px Vector 6 Occ=2.000000D+00 E=-1.903385D+01 MO Center= 3.4D+00, 9.3D-01, 1.0D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552695 13 O s 331 0.463241 13 O s 343 -0.059924 13 O s 339 0.045129 13 O s 314 0.042362 12 N s 316 0.033027 12 N py Vector 7 Occ=2.000000D+00 E=-1.903169D+01 MO Center= 3.2D+00, -1.2D+00, 1.2D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552698 14 O s 360 0.463240 14 O s 372 -0.057135 14 O s 368 0.045222 14 O s 314 0.041893 12 N s 316 -0.030260 12 N py Vector 8 Occ=2.000000D+00 E=-1.443411D+01 MO Center= -1.1D+00, -2.6D+00, -4.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559278 2 N s 31 0.457657 2 N s 39 0.054307 2 N s Vector 9 Occ=2.000000D+00 E=-1.443279D+01 MO Center= 2.7D+00, -1.2D-01, 9.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559282 12 N s 302 0.457662 12 N s 310 0.052101 12 N s Vector 10 Occ=2.000000D+00 E=-1.442937D+01 MO Center= -1.5D+00, 2.2D+00, -5.0D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559285 16 N s 418 0.457626 16 N s 426 0.054977 16 N s Vector 11 Occ=2.000000D+00 E=-1.018306D+01 MO Center= 6.3D-01, 1.1D+00, 4.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565316 9 C s 215 0.452709 9 C s 219 0.038554 9 C s 223 0.033174 9 C s Vector 12 Occ=2.000000D+00 E=-1.012283D+01 MO Center= 1.4D+00, -7.5D-02, 5.1D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.565161 10 C s 244 0.452384 10 C s 252 0.059773 10 C s 248 0.033619 10 C s 314 -0.030955 12 N s Vector 13 Occ=2.000000D+00 E=-1.012210D+01 MO Center= -6.8D-01, 1.1D+00, -8.0D-02, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565209 8 C s 186 0.452418 8 C s 194 0.059346 8 C s 190 0.031351 8 C s Vector 14 Occ=2.000000D+00 E=-1.011967D+01 MO Center= -5.2D-01, -1.4D+00, -2.6D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565054 4 C s 89 0.452306 4 C s 97 0.063628 4 C s 43 -0.032292 2 N s 93 0.031474 4 C s Vector 15 Occ=2.000000D+00 E=-1.010470D+01 MO Center= 7.3D-01, -1.3D+00, 2.6D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564914 11 C s 273 0.452419 11 C s 277 0.041109 11 C s 281 0.031745 11 C s Vector 16 Occ=2.000000D+00 E=-1.010365D+01 MO Center= -1.3D+00, -1.5D-01, -7.4D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565304 5 C s 118 0.452491 5 C s 126 0.038639 5 C s 122 0.036867 5 C s 165 -0.025564 7 C s Vector 17 Occ=2.000000D+00 E=-1.006743D+01 MO Center= -1.2D+00, -3.6D-02, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565200 7 C s 157 0.452924 7 C s 165 0.064589 7 C s 161 0.031089 7 C s 169 0.028156 7 C s Vector 18 Occ=2.000000D+00 E=-1.103648D+00 MO Center= -1.3D+00, -2.9D+00, -4.5D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.393019 2 N s 64 0.264950 3 O s 6 0.261521 1 O s 10 0.157937 1 O s 39 0.156734 2 N s 68 0.155871 3 O s 31 -0.139795 2 N s 43 0.106335 2 N s 30 -0.092525 2 N s 60 -0.091004 3 O s Vector 19 Occ=2.000000D+00 E=-1.100537D+00 MO Center= 3.0D+00, -1.0D-01, 1.0D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.391934 12 N s 335 0.268133 13 O s 364 0.255136 14 O s 310 0.163739 12 N s 339 0.156017 13 O s 368 0.151613 14 O s 302 -0.139799 12 N s 314 0.099600 12 N s 301 -0.092539 12 N s 331 -0.092007 13 O s Vector 20 Occ=2.000000D+00 E=-1.094277D+00 MO Center= -1.6D+00, 2.4D+00, -5.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.387594 16 N s 480 0.274869 18 O s 451 0.243637 17 O s 484 0.170776 18 O s 426 0.165894 16 N s 455 0.141245 17 O s 418 -0.137813 16 N s 430 0.116000 16 N s 476 -0.094904 18 O s 417 -0.091080 16 N s Vector 21 Occ=2.000000D+00 E=-9.854517D-01 MO Center= 7.6D-01, 2.1D+00, 7.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.476809 15 O s 397 0.333186 15 O s 389 -0.162481 15 O s 219 0.159591 9 C s 223 0.150291 9 C s 388 -0.105230 15 O s 480 -0.102451 18 O s 252 -0.095899 10 C s 225 -0.094864 9 C py 484 -0.077532 18 O s Vector 22 Occ=2.000000D+00 E=-9.283672D-01 MO Center= -1.3D+00, -3.0D+00, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.357166 1 O s 64 -0.355484 3 O s 10 0.269731 1 O s 68 -0.268189 3 O s 36 0.165554 2 N px 2 -0.122451 1 O s 60 0.121717 3 O s 32 0.115490 2 N px 37 -0.096125 2 N py 1 -0.079297 1 O s Vector 23 Occ=2.000000D+00 E=-9.235164D-01 MO Center= 3.0D+00, -1.1D-01, 1.0D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 364 -0.355381 14 O s 335 0.350121 13 O s 368 -0.263137 14 O s 339 0.256423 13 O s 308 0.204192 12 N py 304 0.142854 12 N py 360 0.121588 14 O s 331 -0.119549 13 O s 359 0.078739 14 O s 330 -0.077441 13 O s Vector 24 Occ=2.000000D+00 E=-9.148879D-01 MO Center= -1.4D+00, 2.5D+00, 8.2D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.376275 17 O s 480 -0.319834 18 O s 455 0.283632 17 O s 484 -0.247334 18 O s 423 0.138638 16 N px 447 -0.128245 17 O s 393 -0.118993 15 O s 476 0.109594 18 O s 424 0.101367 16 N py 419 0.096047 16 N px Vector 25 Occ=2.000000D+00 E=-7.903897D-01 MO Center= -5.9D-02, -1.9D-01, -3.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.221690 4 C s 248 0.196490 10 C s 277 0.197463 11 C s 190 0.195334 8 C s 122 0.175258 5 C s 219 0.133740 9 C s 393 -0.102573 15 O s 89 -0.081598 4 C s 252 0.078600 10 C s 397 -0.078446 15 O s Vector 26 Occ=2.000000D+00 E=-7.339116D-01 MO Center= -1.5D-01, 7.0D-01, 9.2D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.261286 8 C s 248 -0.199240 10 C s 430 -0.170181 16 N s 277 -0.163277 11 C s 422 0.141924 16 N s 480 -0.137546 18 O s 451 -0.135001 17 O s 424 -0.124880 16 N py 484 -0.117737 18 O s 194 0.113244 8 C s Vector 27 Occ=2.000000D+00 E=-7.211268D-01 MO Center= 1.5D-01, -7.1D-01, 2.9D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.253375 4 C s 248 -0.211458 10 C s 43 -0.155991 2 N s 219 -0.148032 9 C s 314 0.126532 12 N s 37 0.123759 2 N py 252 -0.122731 10 C s 35 0.119187 2 N s 64 -0.118636 3 O s 6 -0.109206 1 O s Vector 28 Occ=2.000000D+00 E=-6.524617D-01 MO Center= -1.0D+00, -1.2D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.292745 7 C s 122 0.241066 5 C s 422 -0.136085 16 N s 169 0.124785 7 C s 43 0.120434 2 N s 430 0.116483 16 N s 35 -0.114038 2 N s 451 0.109817 17 O s 157 -0.106754 7 C s 6 0.099211 1 O s Vector 29 Occ=2.000000D+00 E=-6.196131D-01 MO Center= 8.0D-01, -1.3D-01, 3.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.221826 12 N s 219 -0.173939 9 C s 307 -0.149226 12 N px 335 -0.145502 13 O s 364 -0.145663 14 O s 249 0.144141 10 C px 277 -0.142700 11 C s 368 -0.134184 14 O s 35 0.133302 2 N s 339 -0.128812 13 O s Vector 30 Occ=2.000000D+00 E=-5.963282D-01 MO Center= 2.0D-01, -2.5D-01, 1.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 -0.284368 11 C s 219 0.279673 9 C s 35 0.168439 2 N s 250 0.124688 10 C py 64 -0.123912 3 O s 393 -0.115425 15 O s 68 -0.112836 3 O s 273 0.103061 11 C s 223 0.096350 9 C s 94 -0.095042 4 C px Vector 31 Occ=2.000000D+00 E=-5.517882D-01 MO Center= -7.5D-01, 1.3D-01, -1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.306376 7 C s 122 -0.207272 5 C s 422 0.115247 16 N s 157 -0.107592 7 C s 165 0.100123 7 C s 219 0.098078 9 C s 306 -0.098414 12 N s 126 -0.093861 5 C s 125 -0.093181 5 C pz 455 -0.093195 17 O s Vector 32 Occ=2.000000D+00 E=-5.105558D-01 MO Center= -3.4D-01, 1.4D+00, 1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.201687 16 N s 480 -0.171267 18 O s 484 -0.168144 18 O s 395 -0.149963 15 O py 190 -0.146359 8 C s 220 0.145471 9 C px 194 -0.127535 8 C s 455 -0.125534 17 O s 426 0.124440 16 N s 122 0.115364 5 C s Vector 33 Occ=2.000000D+00 E=-4.784880D-01 MO Center= 6.8D-01, -5.8D-01, 2.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.219385 12 N s 35 -0.182954 2 N s 339 -0.182613 13 O s 248 -0.178295 10 C s 335 -0.171920 13 O s 68 0.170978 3 O s 64 0.158740 3 O s 368 -0.155733 14 O s 364 -0.147662 14 O s 93 0.142303 4 C s Vector 34 Occ=2.000000D+00 E=-4.522206D-01 MO Center= -3.2D-01, -2.8D-01, 6.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.158502 3 O s 64 0.137022 3 O s 451 0.136502 17 O s 455 0.137107 17 O s 10 0.128939 1 O s 169 -0.129139 7 C s 35 -0.124265 2 N s 484 0.124837 18 O s 368 0.123656 14 O s 422 -0.118375 16 N s Vector 35 Occ=2.000000D+00 E=-4.409279D-01 MO Center= -6.1D-02, -2.4D-01, 1.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 395 0.182916 15 O py 10 0.179364 1 O s 6 0.166090 1 O s 399 0.128649 15 O py 391 0.125920 15 O py 37 0.124616 2 N py 277 -0.124223 11 C s 451 -0.123679 17 O s 455 -0.112489 17 O s 248 0.108383 10 C s Vector 36 Occ=2.000000D+00 E=-4.332226D-01 MO Center= 6.5D-01, 7.4D-01, 3.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 0.142389 13 O s 424 0.134510 16 N py 221 0.133097 9 C py 335 0.128402 13 O s 430 0.126288 16 N s 455 -0.122909 17 O s 250 -0.119180 10 C py 220 -0.110529 9 C px 278 0.106265 11 C px 451 -0.105044 17 O s Vector 37 Occ=2.000000D+00 E=-4.217930D-01 MO Center= -2.3D-01, -1.1D-01, 3.0D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.239945 7 C s 425 -0.176196 16 N pz 130 -0.151120 5 C s 38 -0.147389 2 N pz 126 0.144072 5 C s 309 -0.135109 12 N pz 43 0.127989 2 N s 133 0.123933 5 C pz 430 0.118058 16 N s 421 -0.115604 16 N pz Vector 38 Occ=2.000000D+00 E=-4.172244D-01 MO Center= -1.2D+00, -9.7D-01, -3.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.249994 2 N pz 34 0.164126 2 N pz 42 0.158819 2 N pz 425 -0.153436 16 N pz 9 0.128195 1 O pz 67 0.106267 3 O pz 421 -0.100741 16 N pz 429 -0.099323 16 N pz 13 0.095832 1 O pz 65 -0.092574 3 O px Vector 39 Occ=2.000000D+00 E=-4.123216D-01 MO Center= 2.0D+00, -3.2D-01, 7.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.199271 12 N px 309 -0.184927 12 N pz 303 0.132001 12 N px 313 -0.132641 12 N pz 367 -0.125591 14 O pz 368 -0.123319 14 O s 305 -0.121008 12 N pz 364 -0.106079 14 O s 338 -0.104122 13 O pz 366 0.096334 14 O py Vector 40 Occ=2.000000D+00 E=-4.107168D-01 MO Center= 7.2D-01, -4.8D-02, 3.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 0.201343 12 N pz 425 -0.165671 16 N pz 368 -0.134279 14 O s 305 0.132160 12 N pz 313 0.121622 12 N pz 364 -0.113807 14 O s 429 -0.109916 16 N pz 421 -0.108789 16 N pz 169 0.107803 7 C s 126 0.105551 5 C s Vector 41 Occ=2.000000D+00 E=-4.056161D-01 MO Center= -1.3D+00, -1.9D-01, -3.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 0.183044 18 O s 423 0.177200 16 N px 36 -0.161894 2 N px 480 0.153933 18 O s 68 -0.150831 3 O s 64 -0.123605 3 O s 481 -0.118383 18 O px 419 0.117163 16 N px 93 0.114678 4 C s 32 -0.106481 2 N px Vector 42 Occ=2.000000D+00 E=-3.935657D-01 MO Center= -1.4D+00, -3.4D-01, -3.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.174116 1 O s 484 -0.172167 18 O s 68 -0.160953 3 O s 36 -0.154722 2 N px 423 -0.155334 16 N px 169 0.146712 7 C s 8 -0.140673 1 O py 481 0.134658 18 O px 455 0.133247 17 O s 65 0.131565 3 O px Vector 43 Occ=2.000000D+00 E=-3.903339D-01 MO Center= 2.2D+00, -1.0D-01, 7.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -0.243808 13 O s 308 0.223937 12 N py 335 -0.190544 13 O s 368 0.184081 14 O s 337 -0.162662 13 O py 316 -0.157999 12 N py 304 0.145786 12 N py 364 0.137415 14 O s 336 -0.133760 13 O px 366 -0.127108 14 O py Vector 44 Occ=2.000000D+00 E=-3.717456D-01 MO Center= -5.6D-01, 6.7D-01, -1.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.143146 15 O px 481 -0.135754 18 O px 397 0.134530 15 O s 124 0.127899 5 C py 484 0.126318 18 O s 393 0.120789 15 O s 430 0.113707 16 N s 398 0.109813 15 O px 190 0.105633 8 C s 10 0.102595 1 O s Vector 45 Occ=2.000000D+00 E=-3.449146D-01 MO Center= -3.1D-01, -2.7D-01, -6.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 0.144969 7 C px 123 0.138245 5 C px 278 0.124384 11 C px 250 -0.118231 10 C py 158 0.104150 7 C px 147 -0.103368 6 H s 515 0.100684 20 H s 119 0.097233 5 C px 279 0.094143 11 C py 94 -0.091113 4 C px Vector 46 Occ=2.000000D+00 E=-3.284422D-01 MO Center= 1.4D-01, 3.2D-01, -1.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.132755 11 C py 396 0.127168 15 O pz 222 0.125999 9 C pz 250 -0.123277 10 C py 125 0.117749 5 C pz 400 0.112630 15 O pz 164 -0.110133 7 C pz 169 -0.110426 7 C s 395 -0.100032 15 O py 275 0.094902 11 C py Vector 47 Occ=2.000000D+00 E=-3.199595D-01 MO Center= 1.4D-01, 4.6D-01, -2.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.203663 15 O pz 400 0.169799 15 O pz 392 0.139645 15 O pz 163 -0.133670 7 C py 279 -0.123549 11 C py 221 -0.103976 9 C py 525 -0.101895 21 H s 535 0.098013 22 H s 159 -0.096251 7 C py 222 0.091693 9 C pz Vector 48 Occ=2.000000D+00 E=-3.122706D-01 MO Center= 1.4D-02, 1.0D+00, -3.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.215487 15 O px 398 0.172693 15 O px 390 0.149004 15 O px 505 0.135123 19 H s 222 -0.131615 9 C pz 397 0.128952 15 O s 164 -0.122339 7 C pz 396 -0.113182 15 O pz 400 -0.102401 15 O pz 125 0.101287 5 C pz Vector 49 Occ=2.000000D+00 E=-2.893954D-01 MO Center= -4.7D-01, 2.5D-01, -8.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.203065 7 C s 125 0.190045 5 C pz 164 -0.162042 7 C pz 515 0.151079 20 H s 430 -0.142643 16 N s 396 -0.131631 15 O pz 121 0.126723 5 C pz 162 0.126910 7 C px 130 0.117911 5 C s 168 -0.117461 7 C pz Vector 50 Occ=2.000000D+00 E=-2.710549D-01 MO Center= -8.4D-01, 5.7D-02, -1.2D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.191523 7 C py 525 0.164627 21 H s 124 -0.156427 5 C py 167 0.140760 7 C py 159 0.138377 7 C py 505 -0.132708 19 H s 128 -0.126640 5 C py 394 0.119765 15 O px 524 0.118912 21 H s 120 -0.105106 5 C py Vector 51 Occ=2.000000D+00 E=-2.566603D-01 MO Center= -8.0D-01, 1.8D-01, -9.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.193710 5 C px 162 -0.162072 7 C px 127 0.148043 5 C px 147 -0.148184 6 H s 515 -0.144887 20 H s 119 0.133014 5 C px 158 -0.116730 7 C px 166 -0.116356 7 C px 146 -0.113309 6 H s 514 -0.103715 20 H s Vector 52 Occ=2.000000D+00 E=-2.264697D-01 MO Center= 5.2D-01, -4.3D-01, 1.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.208996 11 C pz 251 0.170193 10 C pz 284 0.151486 11 C pz 169 -0.142988 7 C s 255 0.140693 10 C pz 276 0.137326 11 C pz 96 0.128225 4 C pz 396 -0.127648 15 O pz 400 -0.118967 15 O pz 247 0.111204 10 C pz Vector 53 Occ=2.000000D+00 E=-2.115767D-01 MO Center= -1.7D-01, 8.8D-01, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.221057 16 N s 452 -0.180960 17 O px 456 -0.170124 17 O px 169 0.163123 7 C s 336 0.151963 13 O px 453 0.151564 17 O py 482 0.150885 18 O py 486 0.140991 18 O py 457 0.137549 17 O py 340 0.136712 13 O px Vector 54 Occ=2.000000D+00 E=-2.020655D-01 MO Center= -1.4D+00, -1.2D+00, -3.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.252499 2 N s 66 -0.233653 3 O py 70 -0.220560 3 O py 8 -0.177871 1 O py 62 -0.164326 3 O py 430 -0.156678 16 N s 12 -0.154570 1 O py 482 -0.150032 18 O py 103 0.139831 4 C py 486 -0.139841 18 O py Vector 55 Occ=2.000000D+00 E=-2.008569D-01 MO Center= -1.6D+00, 1.9D+00, -5.9D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.272991 17 O pz 458 0.258459 17 O pz 483 -0.241968 18 O pz 487 -0.221283 18 O pz 450 0.188239 17 O pz 479 -0.166674 18 O pz 133 -0.107101 5 C pz 453 -0.105575 17 O py 481 0.100097 18 O px 457 -0.096761 17 O py Vector 56 Occ=2.000000D+00 E=-1.983614D-01 MO Center= -1.2D+00, -2.7D+00, -4.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.282842 1 O pz 67 -0.267614 3 O pz 13 0.259397 1 O pz 71 -0.247427 3 O pz 5 0.194719 1 O pz 63 -0.184064 3 O pz 65 0.126518 3 O px 69 0.114756 3 O px 7 -0.093246 1 O px 61 0.087744 3 O px Vector 57 Occ=2.000000D+00 E=-1.933448D-01 MO Center= 2.7D+00, -1.8D-01, 9.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 0.250301 14 O px 338 0.245584 13 O pz 314 0.235500 12 N s 369 0.232239 14 O px 342 0.223810 13 O pz 367 -0.183164 14 O pz 361 0.174961 14 O px 334 0.169622 13 O pz 371 -0.168808 14 O pz 257 -0.166844 10 C px Vector 58 Occ=2.000000D+00 E=-1.918864D-01 MO Center= 2.1D+00, 1.4D-01, 8.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 367 0.248289 14 O pz 371 0.228935 14 O pz 336 0.184810 13 O px 363 0.171840 14 O pz 340 0.161537 13 O px 252 0.158164 10 C s 338 -0.148371 13 O pz 482 -0.147750 18 O py 430 -0.144582 16 N s 365 0.142661 14 O px Vector 59 Occ=2.000000D+00 E=-1.824217D-01 MO Center= -8.2D-01, 1.8D+00, 1.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.289392 18 O py 486 0.274522 18 O py 452 0.228704 17 O px 456 0.211278 17 O px 478 0.201271 18 O py 488 -0.174481 18 O s 448 0.158856 17 O px 132 -0.151539 5 C py 431 -0.142484 16 N px 430 0.116360 16 N s Vector 60 Occ=2.000000D+00 E=-1.783476D-01 MO Center= -1.3D+00, -2.8D+00, -4.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.303267 3 O py 70 0.290162 3 O py 7 -0.266848 1 O px 11 -0.242380 1 O px 62 0.210701 3 O py 72 0.196405 3 O s 3 -0.187045 1 O px 44 0.184505 2 N px 14 -0.145762 1 O s 287 0.128395 11 C py Vector 61 Occ=2.000000D+00 E=-1.679761D-01 MO Center= 2.4D+00, 4.7D-01, 8.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.230422 13 O px 340 0.223458 13 O px 337 -0.213346 13 O py 365 -0.189692 14 O px 369 -0.189853 14 O px 341 -0.184336 13 O py 366 -0.177211 14 O py 316 0.166120 12 N py 332 0.158144 13 O px 333 -0.150868 13 O py Vector 62 Occ=2.000000D+00 E=-1.572957D-01 MO Center= -2.7D-01, 7.5D-01, 1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.197619 8 C pz 396 -0.185944 15 O pz 400 -0.181357 15 O pz 197 0.165148 8 C pz 201 0.139196 8 C pz 96 -0.130223 4 C pz 189 0.129781 8 C pz 392 -0.127307 15 O pz 222 0.120632 9 C pz 483 -0.120104 18 O pz Vector 63 Occ=2.000000D+00 E=-1.062084D-01 MO Center= 3.2D-02, -5.9D-02, 2.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 255 0.210729 10 C pz 251 0.205142 10 C pz 96 -0.172527 4 C pz 100 -0.171955 4 C pz 197 -0.162818 8 C pz 193 -0.156787 8 C pz 247 0.134661 10 C pz 259 0.115814 10 C pz 92 -0.112889 4 C pz 487 0.109064 18 O pz Vector 64 Occ=0.000000D+00 E= 8.700705D-03 MO Center= -5.2D-01, -1.0D+00, -8.0D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.238103 2 N pz 288 -0.231835 11 C pz 507 0.219664 19 H s 38 0.211756 2 N pz 284 -0.211835 11 C pz 43 0.206310 2 N s 71 -0.181223 3 O pz 131 -0.179974 5 C px 280 -0.177969 11 C pz 13 -0.166773 1 O pz Vector 65 Occ=0.000000D+00 E= 1.916295D-02 MO Center= 8.9D-01, 6.0D-01, 4.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 313 0.254334 12 N pz 309 0.223531 12 N pz 126 0.219283 5 C s 429 0.210120 16 N pz 149 -0.196581 6 H s 342 -0.186905 13 O pz 425 0.184593 16 N pz 226 -0.180250 9 C pz 371 -0.178272 14 O pz 338 -0.171008 13 O pz Vector 66 Occ=0.000000D+00 E= 7.421365D-02 MO Center= 1.5D-01, -1.2D-01, -4.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.014592 7 C s 130 -1.205514 5 C s 133 0.925544 5 C pz 527 -0.799046 21 H s 507 -0.793171 19 H s 172 0.469831 7 C pz 259 -0.403774 10 C pz 517 -0.390922 20 H s 165 0.380051 7 C s 200 0.373137 8 C py Vector 67 Occ=0.000000D+00 E= 8.942878D-02 MO Center= -4.5D-01, 2.9D-02, -2.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.814585 7 C s 133 4.375723 5 C pz 130 -3.864532 5 C s 517 -2.393493 20 H s 199 1.993726 8 C px 102 1.861593 4 C px 172 1.858920 7 C pz 131 -1.818235 5 C px 430 1.757639 16 N s 43 1.544285 2 N s Vector 68 Occ=0.000000D+00 E= 1.075827D-01 MO Center= -5.2D-01, 9.3D-01, -2.9D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.372681 7 C s 130 -4.301362 5 C s 149 2.744946 6 H s 314 -2.672718 12 N s 133 2.486157 5 C pz 200 2.489897 8 C py 131 2.254121 5 C px 229 -2.235143 9 C py 547 2.040125 23 H s 257 1.804543 10 C px Vector 69 Occ=0.000000D+00 E= 1.130231D-01 MO Center= 5.6D-01, -4.6D-01, -5.6D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.696912 22 H s 287 5.311683 11 C py 229 3.332504 9 C py 103 -3.268277 4 C py 43 -2.451864 2 N s 286 -2.411426 11 C px 547 -2.317965 23 H s 527 -2.272991 21 H s 132 2.180246 5 C py 258 -2.147333 10 C py Vector 70 Occ=0.000000D+00 E= 1.142617D-01 MO Center= -1.6D+00, -2.7D-02, -1.4D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.561798 6 H s 131 3.152061 5 C px 517 -2.682739 20 H s 130 -2.260235 5 C s 430 2.072737 16 N s 169 1.743747 7 C s 507 1.627045 19 H s 256 -1.480332 10 C s 43 1.426612 2 N s 527 1.432037 21 H s Vector 71 Occ=0.000000D+00 E= 1.289610D-01 MO Center= -4.7D-01, -3.6D-01, -6.4D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.510532 7 C s 430 1.229658 16 N s 130 -1.188602 5 C s 104 1.103615 4 C pz 314 0.953373 12 N s 199 0.839946 8 C px 43 0.734365 2 N s 286 0.717245 11 C px 288 -0.683563 11 C pz 257 -0.678751 10 C px Vector 72 Occ=0.000000D+00 E= 1.330207D-01 MO Center= -1.3D+00, 4.5D-01, -2.0D+00, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 5.122038 19 H s 527 -2.846778 21 H s 547 2.337069 23 H s 149 -2.099045 6 H s 171 1.906247 7 C py 131 -1.840635 5 C px 169 -1.793000 7 C s 517 -1.764271 20 H s 229 -1.522724 9 C py 199 -1.241621 8 C px Vector 73 Occ=0.000000D+00 E= 1.343368D-01 MO Center= -4.2D-02, -4.9D-01, -9.0D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.219064 22 H s 131 -4.383396 5 C px 527 4.259380 21 H s 517 -4.117223 20 H s 149 -3.334549 6 H s 287 2.769802 11 C py 170 2.388811 7 C px 286 -2.312871 11 C px 430 2.189192 16 N s 43 2.000302 2 N s Vector 74 Occ=0.000000D+00 E= 1.506984D-01 MO Center= 7.7D-01, -2.6D-01, 7.0D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.774142 10 C px 169 8.088072 7 C s 199 6.653515 8 C px 102 6.374200 4 C px 43 6.187592 2 N s 430 5.988859 16 N s 314 -5.665095 12 N s 130 -4.776721 5 C s 103 4.325887 4 C py 133 3.389541 5 C pz Vector 75 Occ=0.000000D+00 E= 1.559625D-01 MO Center= -8.8D-01, 2.7D-01, -5.6D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.680688 7 C s 130 -7.525813 5 C s 430 7.131706 16 N s 43 6.979635 2 N s 102 4.699146 4 C px 199 4.137386 8 C px 133 4.065677 5 C pz 256 -3.674074 10 C s 101 -3.406521 4 C s 198 -3.318192 8 C s Vector 76 Occ=0.000000D+00 E= 1.616478D-01 MO Center= -4.8D-01, 7.9D-02, -2.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.950743 7 C s 133 12.689021 5 C pz 130 -11.485468 5 C s 172 8.256886 7 C pz 199 6.060784 8 C px 102 6.019144 4 C px 131 -5.725906 5 C px 149 -4.975650 6 H s 430 4.644016 16 N s 43 4.477523 2 N s Vector 77 Occ=0.000000D+00 E= 1.711747D-01 MO Center= -4.4D-01, -1.6D-01, -9.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 5.343084 5 C py 171 -3.785564 7 C py 314 -2.574335 12 N s 527 2.484653 21 H s 257 2.181804 10 C px 14 2.168486 1 O s 229 -2.137388 9 C py 45 2.067639 2 N py 102 2.070779 4 C px 133 1.930235 5 C pz Vector 78 Occ=0.000000D+00 E= 1.730390D-01 MO Center= -6.7D-01, -2.9D-02, -1.8D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.755218 8 C py 430 -7.068601 16 N s 103 6.643652 4 C py 43 4.827838 2 N s 527 -4.513993 21 H s 132 -4.155942 5 C py 199 -3.933670 8 C px 507 3.945989 19 H s 537 3.622718 22 H s 171 3.284185 7 C py Vector 79 Occ=0.000000D+00 E= 1.875374D-01 MO Center= 2.7D-01, 2.0D-01, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.200570 7 C s 229 -4.066473 9 C py 537 -3.110666 22 H s 200 2.962772 8 C py 430 -2.602328 16 N s 43 -2.159917 2 N s 401 2.081702 15 O s 256 1.770096 10 C s 287 -1.731779 11 C py 133 1.637110 5 C pz Vector 80 Occ=0.000000D+00 E= 1.883730D-01 MO Center= 5.9D-01, -2.1D-01, -6.4D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.216799 7 C s 130 -8.152460 5 C s 133 6.477941 5 C pz 199 4.510870 8 C px 102 3.828836 4 C px 430 3.720534 16 N s 172 3.515326 7 C pz 198 -3.441292 8 C s 101 -3.367734 4 C s 256 -3.263636 10 C s Vector 81 Occ=0.000000D+00 E= 2.003705D-01 MO Center= 4.1D-01, 6.7D-01, -6.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.973116 12 N s 132 5.155252 5 C py 257 -5.081289 10 C px 229 4.631868 9 C py 169 4.057955 7 C s 103 -3.661960 4 C py 287 3.614303 11 C py 343 -3.560361 13 O s 228 3.431608 9 C px 537 2.838265 22 H s Vector 82 Occ=0.000000D+00 E= 2.037065D-01 MO Center= 1.3D-02, -1.4D-01, 4.6D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.383934 2 N s 169 -5.960828 7 C s 103 3.225547 4 C py 230 3.015585 9 C pz 14 -2.961154 1 O s 132 2.740339 5 C py 102 2.540418 4 C px 517 2.428855 20 H s 72 -2.257107 3 O s 287 -2.260103 11 C py Vector 83 Occ=0.000000D+00 E= 2.079228D-01 MO Center= -6.7D-01, 3.4D-02, -3.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.633380 7 C s 132 -3.790470 5 C py 133 3.055419 5 C pz 287 -2.992969 11 C py 43 2.918142 2 N s 259 -2.831221 10 C pz 527 -2.747629 21 H s 200 2.704949 8 C py 430 -2.673187 16 N s 229 -2.568881 9 C py Vector 84 Occ=0.000000D+00 E= 2.090048D-01 MO Center= 1.1D-01, -3.2D-01, -4.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.949989 7 C s 314 7.677320 12 N s 133 5.305391 5 C pz 257 -5.285063 10 C px 131 -4.287298 5 C px 130 -4.191469 5 C s 43 2.777931 2 N s 517 -2.507084 20 H s 170 2.441296 7 C px 228 2.434230 9 C px Vector 85 Occ=0.000000D+00 E= 2.179917D-01 MO Center= -1.9D-01, -7.0D-01, -2.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.989125 7 C s 130 -7.072300 5 C s 199 5.504892 8 C px 287 4.678585 11 C py 537 4.323928 22 H s 149 4.103654 6 H s 257 3.913238 10 C px 430 3.730082 16 N s 133 3.472219 5 C pz 314 -3.266227 12 N s Vector 86 Occ=0.000000D+00 E= 2.202685D-01 MO Center= -7.3D-01, -2.4D-01, -3.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 5.376102 5 C px 430 -5.018796 16 N s 287 -4.735933 11 C py 201 3.910451 8 C pz 286 3.913227 11 C px 149 3.288103 6 H s 537 -3.255262 22 H s 133 -3.168758 5 C pz 169 -3.127856 7 C s 507 3.101463 19 H s Vector 87 Occ=0.000000D+00 E= 2.265108D-01 MO Center= -5.6D-01, 2.8D-01, -5.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.251380 7 C s 130 -10.765920 5 C s 172 5.511785 7 C pz 133 5.176633 5 C pz 131 4.827211 5 C px 198 -4.246984 8 C s 101 -3.755566 4 C s 227 -3.709115 9 C s 285 -3.694008 11 C s 102 3.637265 4 C px Vector 88 Occ=0.000000D+00 E= 2.278196D-01 MO Center= -1.3D-01, -5.9D-01, -5.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 -6.406078 11 C py 43 6.239944 2 N s 537 -5.983061 22 H s 169 5.665301 7 C s 286 5.342253 11 C px 131 4.739710 5 C px 149 4.712408 6 H s 103 4.328685 4 C py 104 3.144762 4 C pz 257 -2.823622 10 C px Vector 89 Occ=0.000000D+00 E= 2.353968D-01 MO Center= 1.4D-01, -5.1D-01, 1.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.320491 12 N s 229 6.551773 9 C py 257 -5.343153 10 C px 259 -5.330071 10 C pz 430 5.058592 16 N s 102 -4.995924 4 C px 169 -4.734510 7 C s 200 -4.025538 8 C py 488 -3.678492 18 O s 372 -3.659331 14 O s Vector 90 Occ=0.000000D+00 E= 2.434496D-01 MO Center= 4.5D-01, 1.4D-01, -5.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.905470 7 C s 200 8.821286 8 C py 133 7.800211 5 C pz 430 -5.344169 16 N s 130 -5.262817 5 C s 229 -5.241462 9 C py 201 -4.649601 8 C pz 517 4.062907 20 H s 258 3.707087 10 C py 170 -3.502004 7 C px Vector 91 Occ=0.000000D+00 E= 2.455976D-01 MO Center= -1.8D-01, 5.4D-01, -4.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.630752 7 C s 201 5.364552 8 C pz 131 4.958878 5 C px 230 -4.845144 9 C pz 314 4.616781 12 N s 259 4.309479 10 C pz 488 4.265369 18 O s 430 -4.157563 16 N s 517 4.148135 20 H s 507 -3.947407 19 H s Vector 92 Occ=0.000000D+00 E= 2.468747D-01 MO Center= 2.6D-01, 3.6D-01, -3.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.443554 2 N s 314 6.505123 12 N s 131 -5.305880 5 C px 170 4.486466 7 C px 102 4.436254 4 C px 430 4.424281 16 N s 517 -4.100178 20 H s 200 -3.789986 8 C py 201 3.748432 8 C pz 130 -3.511776 5 C s Vector 93 Occ=0.000000D+00 E= 2.514440D-01 MO Center= -8.9D-01, -2.8D-01, -1.1D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.946119 7 C s 130 -7.290951 5 C s 527 6.857398 21 H s 133 6.230398 5 C pz 14 -5.655584 1 O s 43 5.292183 2 N s 171 -4.956849 7 C py 72 4.752672 3 O s 172 4.760232 7 C pz 104 4.644813 4 C pz Vector 94 Occ=0.000000D+00 E= 2.536415D-01 MO Center= 3.3D-01, 3.9D-01, -2.4D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.978678 16 N s 316 7.489310 12 N py 343 -6.864017 13 O s 229 6.515726 9 C py 258 -6.090598 10 C py 459 -5.991939 17 O s 200 -5.794306 8 C py 287 5.660079 11 C py 133 -5.039851 5 C pz 372 4.968255 14 O s Vector 95 Occ=0.000000D+00 E= 2.567247D-01 MO Center= -3.4D-01, 1.1D-01, 1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.602090 7 C s 257 8.357494 10 C px 133 8.285471 5 C pz 199 7.662952 8 C px 43 -6.566444 2 N s 103 -5.968717 4 C py 229 5.584076 9 C py 314 -5.167854 12 N s 149 5.074546 6 H s 130 -4.874145 5 C s Vector 96 Occ=0.000000D+00 E= 2.608295D-01 MO Center= 5.7D-01, -7.2D-01, -3.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.659156 12 N s 169 -8.388398 7 C s 537 -6.353290 22 H s 287 -5.684192 11 C py 430 5.400322 16 N s 200 -4.203544 8 C py 488 -4.217111 18 O s 199 3.911906 8 C px 228 -3.770013 9 C px 372 -3.535603 14 O s Vector 97 Occ=0.000000D+00 E= 2.641845D-01 MO Center= -1.3D-01, 1.0D-01, -3.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.177448 7 C s 257 -11.564894 10 C px 131 10.476376 5 C px 228 10.359971 9 C px 314 9.383633 12 N s 133 8.945730 5 C pz 286 8.342313 11 C px 102 -6.423980 4 C px 199 -5.960637 8 C px 72 5.886632 3 O s Vector 98 Occ=0.000000D+00 E= 2.733641D-01 MO Center= -4.2D-01, -1.2D-02, -4.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.431663 7 C s 130 -8.980589 5 C s 103 -7.044832 4 C py 172 6.063703 7 C pz 314 -5.056649 12 N s 287 4.740308 11 C py 133 4.421815 5 C pz 104 4.318095 4 C pz 459 4.233259 17 O s 488 -4.111616 18 O s Vector 99 Occ=0.000000D+00 E= 2.791536D-01 MO Center= -6.1D-01, 3.5D-01, -9.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.902164 16 N s 200 -11.062778 8 C py 43 -10.109635 2 N s 103 -9.544742 4 C py 199 7.562306 8 C px 459 -5.663703 17 O s 169 5.619295 7 C s 132 4.690729 5 C py 14 4.468734 1 O s 130 -3.802227 5 C s Vector 100 Occ=0.000000D+00 E= 2.834693D-01 MO Center= -3.1D-01, 1.6D-01, -6.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.976786 7 C s 316 -8.121759 12 N py 132 -6.941552 5 C py 200 5.981836 8 C py 372 -5.979302 14 O s 133 5.705708 5 C pz 343 5.732184 13 O s 131 -5.314364 5 C px 130 -5.268863 5 C s 172 5.039717 7 C pz Vector 101 Occ=0.000000D+00 E= 2.864448D-01 MO Center= -7.4D-01, -3.1D-01, -2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 42.256472 7 C s 130 -23.224342 5 C s 43 22.837840 2 N s 133 21.132949 5 C pz 430 17.131934 16 N s 102 11.999169 4 C px 199 10.731824 8 C px 172 10.591300 7 C pz 256 -9.926970 10 C s 101 -9.118477 4 C s Vector 102 Occ=0.000000D+00 E= 2.926821D-01 MO Center= -2.7D-01, -7.7D-02, -4.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.151355 7 C s 314 -9.835042 12 N s 43 8.790893 2 N s 14 -6.524532 1 O s 103 6.385624 4 C py 257 6.349031 10 C px 45 -5.037336 2 N py 172 4.972669 7 C pz 372 4.923007 14 O s 133 4.755848 5 C pz Vector 103 Occ=0.000000D+00 E= 2.939815D-01 MO Center= -6.8D-01, -6.4D-01, -7.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.364135 7 C s 133 10.867458 5 C pz 314 -10.146404 12 N s 43 -9.449826 2 N s 103 -8.871939 4 C py 257 7.069808 10 C px 199 5.977765 8 C px 200 -5.918921 8 C py 132 5.730568 5 C py 459 -5.104201 17 O s Vector 104 Occ=0.000000D+00 E= 2.969663D-01 MO Center= 6.0D-01, -1.4D-01, 5.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 16.839183 12 N s 257 -15.159199 10 C px 43 -14.881960 2 N s 103 -11.006093 4 C py 104 -9.052613 4 C pz 102 -8.541152 4 C px 259 -8.360014 10 C pz 343 -7.194998 13 O s 287 6.943937 11 C py 258 -6.790313 10 C py Vector 105 Occ=0.000000D+00 E= 3.009889D-01 MO Center= -2.1D-01, -2.4D-01, -2.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.064351 10 C px 430 13.397679 16 N s 314 -11.588001 12 N s 199 10.771068 8 C px 102 8.585683 4 C px 43 7.702933 2 N s 133 7.686361 5 C pz 169 7.476128 7 C s 286 -7.160719 11 C px 488 -6.081603 18 O s Vector 106 Occ=0.000000D+00 E= 3.050933D-01 MO Center= -2.7D-01, -6.1D-01, -3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.525031 7 C s 133 15.042958 5 C pz 130 -10.966046 5 C s 102 9.392834 4 C px 44 -8.816455 2 N px 72 -8.129784 3 O s 14 5.372992 1 O s 43 4.956912 2 N s 200 4.931114 8 C py 199 4.610922 8 C px Vector 107 Occ=0.000000D+00 E= 3.116341D-01 MO Center= 2.5D-01, 7.5D-02, 3.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.602661 12 N s 43 -12.146920 2 N s 257 -11.680590 10 C px 169 9.624861 7 C s 103 -7.644013 4 C py 200 7.580570 8 C py 133 6.977392 5 C pz 102 -6.730385 4 C px 430 -6.519546 16 N s 132 -6.216629 5 C py Vector 108 Occ=0.000000D+00 E= 3.170984D-01 MO Center= -3.3D-01, -1.1D-01, 2.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.404350 16 N s 200 -11.710367 8 C py 199 11.079224 8 C px 286 9.737023 11 C px 488 -9.413314 18 O s 258 -8.791391 10 C py 316 8.642330 12 N py 431 -7.497009 16 N px 229 7.414473 9 C py 44 7.198019 2 N px Vector 109 Occ=0.000000D+00 E= 3.239515D-01 MO Center= -1.7D-01, -8.2D-02, -2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.000241 7 C s 430 17.971375 16 N s 130 -13.328453 5 C s 199 10.918146 8 C px 102 10.215241 4 C px 133 10.169509 5 C pz 131 -8.845218 5 C px 200 -6.836380 8 C py 172 6.245956 7 C pz 256 -5.488179 10 C s Vector 110 Occ=0.000000D+00 E= 3.291084D-01 MO Center= -5.1D-01, -9.4D-02, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.144672 5 C py 43 -8.689207 2 N s 103 -7.466148 4 C py 200 -7.041988 8 C py 14 6.440977 1 O s 459 -6.048363 17 O s 316 -5.656997 12 N py 431 5.406139 16 N px 228 5.179520 9 C px 372 -5.193852 14 O s Vector 111 Occ=0.000000D+00 E= 3.314913D-01 MO Center= -1.3D-01, -8.9D-02, -2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.559616 7 C s 43 16.037501 2 N s 130 -10.126527 5 C s 133 7.473588 5 C pz 199 6.803575 8 C px 172 5.094661 7 C pz 256 -4.781538 10 C s 316 4.732657 12 N py 103 4.641985 4 C py 102 4.583673 4 C px Vector 112 Occ=0.000000D+00 E= 3.392441D-01 MO Center= 2.9D-01, 4.0D-01, -2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.292304 7 C s 430 8.278671 16 N s 199 6.776063 8 C px 229 6.638585 9 C py 258 -5.918070 10 C py 130 -5.484226 5 C s 200 -4.997183 8 C py 316 5.006390 12 N py 343 -4.629055 13 O s 459 -4.434659 17 O s Vector 113 Occ=0.000000D+00 E= 3.459405D-01 MO Center= 1.4D-01, -2.6D-02, 2.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.525367 7 C s 430 8.071187 16 N s 133 7.017241 5 C pz 286 4.514638 11 C px 104 -4.342068 4 C pz 200 -4.268948 8 C py 130 -3.779446 5 C s 201 -3.753953 8 C pz 102 -3.585518 4 C px 343 -3.534744 13 O s Vector 114 Occ=0.000000D+00 E= 3.524709D-01 MO Center= 9.5D-01, -3.6D-02, 8.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.800727 7 C s 314 8.779807 12 N s 430 6.697678 16 N s 133 6.135442 5 C pz 372 -6.004025 14 O s 130 -5.825301 5 C s 132 -5.760744 5 C py 316 -5.323581 12 N py 257 -4.763879 10 C px 488 -4.236510 18 O s Vector 115 Occ=0.000000D+00 E= 3.535541D-01 MO Center= 2.3D-01, -1.9D-01, 3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.297139 7 C s 133 10.779498 5 C pz 228 7.867757 9 C px 430 -6.067082 16 N s 229 -5.859724 9 C py 130 -5.810860 5 C s 488 5.787470 18 O s 431 5.680742 16 N px 200 5.481333 8 C py 316 -5.404438 12 N py Vector 116 Occ=0.000000D+00 E= 3.566627D-01 MO Center= 2.5D-01, 5.4D-01, 3.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.721312 16 N s 169 9.694448 7 C s 314 7.612784 12 N s 257 -6.900962 10 C px 43 6.490667 2 N s 130 -6.150690 5 C s 228 6.053565 9 C px 259 -4.879996 10 C pz 229 4.844680 9 C py 133 4.691163 5 C pz Vector 117 Occ=0.000000D+00 E= 3.648806D-01 MO Center= -5.5D-01, 2.0D-01, 5.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.778020 16 N s 200 -7.956148 8 C py 43 -7.300310 2 N s 104 -5.945880 4 C pz 229 5.864301 9 C py 103 -5.719432 4 C py 171 5.682250 7 C py 258 -5.411080 10 C py 287 5.332248 11 C py 201 5.131659 8 C pz Vector 118 Occ=0.000000D+00 E= 3.692574D-01 MO Center= -4.2D-01, -1.7D-01, 3.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 13.450171 5 C py 43 11.719009 2 N s 430 -9.964975 16 N s 431 8.204812 16 N px 199 -7.510892 8 C px 488 7.521134 18 O s 257 -6.961632 10 C px 169 -6.475991 7 C s 432 6.443655 16 N py 228 5.540793 9 C px Vector 119 Occ=0.000000D+00 E= 3.731206D-01 MO Center= 9.7D-02, -4.6D-01, -1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.999844 2 N s 169 12.844490 7 C s 130 -11.115398 5 C s 102 10.890232 4 C px 314 10.433838 12 N s 103 8.858494 4 C py 430 8.505509 16 N s 256 -7.869749 10 C s 72 -6.727946 3 O s 287 -6.658061 11 C py Vector 120 Occ=0.000000D+00 E= 3.755542D-01 MO Center= -3.8D-01, -2.3D-01, 6.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.954057 16 N s 132 -7.289044 5 C py 44 6.245974 2 N px 229 -5.490418 9 C py 14 -5.356992 1 O s 43 4.968690 2 N s 286 4.690834 11 C px 287 4.326282 11 C py 45 -4.111249 2 N py 257 -4.091345 10 C px Vector 121 Occ=0.000000D+00 E= 3.824088D-01 MO Center= 2.4D-01, 1.1D-01, -3.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.131481 7 C s 430 -3.715173 16 N s 172 3.558485 7 C pz 286 -3.565399 11 C px 516 -3.568705 20 H s 223 3.544916 9 C s 317 -3.325017 12 N pz 43 -3.064937 2 N s 259 2.905670 10 C pz 431 2.729771 16 N px Vector 122 Occ=0.000000D+00 E= 3.900087D-01 MO Center= 3.8D-01, -1.9D-01, 2.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 6.332613 11 C py 169 5.286041 7 C s 430 4.702037 16 N s 132 4.557396 5 C py 258 -4.387744 10 C py 229 4.287822 9 C py 537 4.222928 22 H s 130 -3.918297 5 C s 288 -3.904159 11 C pz 104 3.783182 4 C pz Vector 123 Occ=0.000000D+00 E= 3.939356D-01 MO Center= -7.5D-01, -3.2D-01, -2.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.376037 7 C s 131 -6.372696 5 C px 132 -6.102053 5 C py 149 -5.145044 6 H s 200 5.155435 8 C py 133 4.278098 5 C pz 148 -3.563410 6 H s 44 3.272890 2 N px 43 -3.170557 2 N s 286 2.779623 11 C px Vector 124 Occ=0.000000D+00 E= 4.005985D-01 MO Center= 1.5D-01, -9.2D-02, 3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.503581 7 C s 130 -6.825381 5 C s 287 5.326963 11 C py 133 4.995248 5 C pz 131 4.590270 5 C px 537 4.021565 22 H s 230 -3.916536 9 C pz 285 -3.933953 11 C s 201 3.682556 8 C pz 257 3.292150 10 C px Vector 125 Occ=0.000000D+00 E= 4.064141D-01 MO Center= -2.2D-01, 7.5D-01, 2.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.863807 7 C s 132 9.024890 5 C py 43 7.502512 2 N s 287 6.195326 11 C py 133 5.772253 5 C pz 103 -5.731914 4 C py 229 4.850273 9 C py 130 -4.793266 5 C s 259 -4.780362 10 C pz 316 4.764242 12 N py Vector 126 Occ=0.000000D+00 E= 4.087072D-01 MO Center= 1.9D-01, 1.9D-01, 3.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.863949 7 C s 130 -9.729214 5 C s 229 -9.409280 9 C py 133 8.779935 5 C pz 200 7.731159 8 C py 259 -5.630525 10 C pz 44 -5.311729 2 N px 132 -5.188929 5 C py 316 -5.191604 12 N py 102 4.994558 4 C px Vector 127 Occ=0.000000D+00 E= 4.104195D-01 MO Center= -2.6D-01, 4.0D-01, -1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 6.241769 5 C px 286 4.805838 11 C px 171 -4.413969 7 C py 488 -4.226938 18 O s 431 -4.095590 16 N px 102 -4.012553 4 C px 44 3.766196 2 N px 14 -3.418721 1 O s 507 -3.352719 19 H s 149 3.310657 6 H s Vector 128 Occ=0.000000D+00 E= 4.136662D-01 MO Center= -4.3D-02, -8.5D-02, -3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.530091 7 C s 286 8.855176 11 C px 199 6.801708 8 C px 104 6.159263 4 C pz 130 -4.753880 5 C s 102 -4.669066 4 C px 537 -4.566431 22 H s 431 -4.319906 16 N px 401 -4.159812 15 O s 200 -3.793914 8 C py Vector 129 Occ=0.000000D+00 E= 4.171140D-01 MO Center= 2.0D-01, 5.3D-01, 3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 11.482929 5 C px 286 10.941383 11 C px 102 -9.317755 4 C px 199 -9.217958 8 C px 169 8.957486 7 C s 257 -8.122305 10 C px 228 7.618251 9 C px 44 6.618780 2 N px 316 6.475314 12 N py 72 6.166098 3 O s Vector 130 Occ=0.000000D+00 E= 4.208522D-01 MO Center= -5.2D-01, -8.8D-02, -7.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.327100 7 C s 130 -11.533283 5 C s 430 7.304747 16 N s 172 6.201944 7 C pz 259 -5.297346 10 C pz 101 -4.927353 4 C s 198 -4.822952 8 C s 133 4.726099 5 C pz 43 4.677898 2 N s 256 -4.625289 10 C s Vector 131 Occ=0.000000D+00 E= 4.318158D-01 MO Center= -2.4D-01, 1.0D+00, 2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 12.403513 8 C px 228 -10.600286 9 C px 133 9.529306 5 C pz 257 9.435912 10 C px 201 -9.302120 8 C pz 102 7.743736 4 C px 286 -7.271750 11 C px 431 -6.586000 16 N px 230 5.654916 9 C pz 131 -5.356622 5 C px Vector 132 Occ=0.000000D+00 E= 4.335634D-01 MO Center= -1.8D-01, 2.0D-01, -1.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.417472 7 C s 316 -7.888218 12 N py 130 -5.680086 5 C s 43 5.451092 2 N s 258 5.374711 10 C py 433 5.328642 16 N pz 102 5.239841 4 C px 229 -5.247630 9 C py 200 4.617476 8 C py 343 4.583456 13 O s Vector 133 Occ=0.000000D+00 E= 4.353458D-01 MO Center= 7.3D-01, 1.6D-01, 3.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 8.966185 12 N py 200 -8.283592 8 C py 169 8.241160 7 C s 132 7.840383 5 C py 430 7.452615 16 N s 44 -6.616648 2 N px 258 -5.733433 10 C py 103 -5.342353 4 C py 343 -5.178171 13 O s 102 5.030877 4 C px Vector 134 Occ=0.000000D+00 E= 4.368840D-01 MO Center= -4.6D-01, -2.2D-01, -1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 13.252274 8 C py 132 -11.000235 5 C py 432 -9.469150 16 N py 103 8.613621 4 C py 104 8.477802 4 C pz 169 5.571409 7 C s 130 -5.452856 5 C s 288 -5.213170 11 C pz 45 -4.992120 2 N py 102 4.899028 4 C px Vector 135 Occ=0.000000D+00 E= 4.404428D-01 MO Center= 3.5D-01, -1.7D-01, -1.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.112232 7 C s 102 12.379236 4 C px 199 11.773689 8 C px 130 -9.993442 5 C s 259 9.704276 10 C pz 201 9.506566 8 C pz 257 9.510254 10 C px 230 -9.247741 9 C pz 44 -8.321559 2 N px 430 7.606924 16 N s Vector 136 Occ=0.000000D+00 E= 4.426583D-01 MO Center= -4.3D-01, 8.5D-01, 2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 8.681498 23 H s 229 8.384982 9 C py 257 8.338930 10 C px 286 -7.850797 11 C px 401 -7.042132 15 O s 228 -5.761150 9 C px 200 -5.568165 8 C py 199 5.502654 8 C px 102 5.225377 4 C px 459 -4.816237 17 O s Vector 137 Occ=0.000000D+00 E= 4.473676D-01 MO Center= 2.5D-01, -3.2D-01, 2.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.804054 10 C px 287 -8.440065 11 C py 103 8.355756 4 C py 169 -7.758033 7 C s 315 -6.136394 12 N px 130 5.551050 5 C s 314 5.188195 12 N s 228 -4.939072 9 C px 200 -4.855522 8 C py 133 -4.670370 5 C pz Vector 138 Occ=0.000000D+00 E= 4.495321D-01 MO Center= 3.9D-01, -1.1D-01, 4.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.704038 7 C s 130 -10.128622 5 C s 133 8.419816 5 C pz 286 8.316034 11 C px 132 7.973584 5 C py 103 -7.770899 4 C py 316 7.660958 12 N py 287 7.482670 11 C py 43 6.983649 2 N s 314 -6.131990 12 N s Vector 139 Occ=0.000000D+00 E= 4.591735D-01 MO Center= -1.5D-01, -7.9D-01, -2.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.627128 5 C py 169 -12.016577 7 C s 45 8.906983 2 N py 229 8.430437 9 C py 103 -7.809086 4 C py 287 7.615074 11 C py 14 7.517663 1 O s 257 6.908021 10 C px 315 -6.510198 12 N px 258 -6.435051 10 C py Vector 140 Occ=0.000000D+00 E= 4.601549D-01 MO Center= 3.6D-01, -2.6D-01, 1.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 258 8.756701 10 C py 316 -7.903032 12 N py 287 -5.981131 11 C py 228 5.728209 9 C px 401 -5.295714 15 O s 229 -5.254872 9 C py 431 4.974070 16 N px 343 4.912601 13 O s 169 -4.391606 7 C s 488 4.221760 18 O s Vector 141 Occ=0.000000D+00 E= 4.644529D-01 MO Center= -4.7D-02, -1.7D-01, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.687713 5 C py 44 -7.318676 2 N px 316 -7.277502 12 N py 286 -7.205446 11 C px 104 5.928119 4 C pz 102 5.879378 4 C px 200 -5.893938 8 C py 343 5.732853 13 O s 430 -5.640276 16 N s 432 5.429723 16 N py Vector 142 Occ=0.000000D+00 E= 4.739820D-01 MO Center= 4.1D-01, 4.0D-02, 1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 10.432450 15 O s 169 9.532277 7 C s 257 -9.486959 10 C px 546 -8.373163 23 H s 228 8.052112 9 C px 44 8.009473 2 N px 315 7.378870 12 N px 97 -6.190082 4 C s 102 -5.850513 4 C px 286 5.615982 11 C px Vector 143 Occ=0.000000D+00 E= 4.768623D-01 MO Center= 1.6D-02, -5.4D-01, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.634057 7 C s 43 10.171228 2 N s 130 -9.605086 5 C s 430 9.155186 16 N s 133 7.401105 5 C pz 252 -6.930791 10 C s 14 -6.336276 1 O s 45 -5.966514 2 N py 228 5.648291 9 C px 287 5.287942 11 C py Vector 144 Occ=0.000000D+00 E= 4.858669D-01 MO Center= -8.0D-02, 1.1D+00, 1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 10.309746 8 C px 200 -9.676644 8 C py 194 8.796520 8 C s 432 8.728863 16 N py 430 8.549005 16 N s 431 -7.294372 16 N px 169 7.174694 7 C s 228 -6.303462 9 C px 546 -5.512064 23 H s 133 5.208044 5 C pz Vector 145 Occ=0.000000D+00 E= 4.966573D-01 MO Center= 5.7D-01, 1.2D-01, 1.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 12.264396 11 C px 102 -10.089531 4 C px 257 -9.253343 10 C px 200 -8.332184 8 C py 229 7.922467 9 C py 258 -7.865769 10 C py 132 7.757178 5 C py 316 7.659985 12 N py 44 7.051373 2 N px 287 6.896514 11 C py Vector 146 Occ=0.000000D+00 E= 5.015246D-01 MO Center= 2.5D-01, 1.3D-02, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.486204 7 C s 314 15.249152 12 N s 43 11.471892 2 N s 130 -11.203889 5 C s 228 8.142422 9 C px 372 -8.088796 14 O s 257 -7.940291 10 C px 133 7.807512 5 C pz 343 -6.628436 13 O s 102 5.581046 4 C px Vector 147 Occ=0.000000D+00 E= 5.060111D-01 MO Center= 2.4D-01, -6.3D-01, -8.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 23.470071 2 N s 314 12.624766 12 N s 257 -12.109156 10 C px 132 9.272036 5 C py 287 8.950314 11 C py 229 8.725082 9 C py 72 -8.116674 3 O s 315 7.821001 12 N px 258 -7.500761 10 C py 343 -7.094525 13 O s Vector 148 Occ=0.000000D+00 E= 5.153888D-01 MO Center= 3.4D-01, 4.4D-02, 1.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 23.414637 12 N s 169 20.274690 7 C s 430 -14.217824 16 N s 43 -13.909696 2 N s 133 10.925037 5 C pz 257 -10.936585 10 C px 200 9.724479 8 C py 130 -9.359911 5 C s 372 -8.575963 14 O s 459 8.117278 17 O s Vector 149 Occ=0.000000D+00 E= 5.302741D-01 MO Center= -1.1D+00, -1.6D-02, -1.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.209073 7 C s 430 14.789690 16 N s 199 14.628382 8 C px 200 -14.050840 8 C py 257 10.851231 10 C px 133 10.739868 5 C pz 431 -9.514913 16 N px 287 -8.884470 11 C py 432 8.816053 16 N py 130 -8.240370 5 C s Vector 150 Occ=0.000000D+00 E= 5.336032D-01 MO Center= 5.7D-01, -7.3D-01, 2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.960466 2 N s 72 -8.132010 3 O s 169 -5.654041 7 C s 316 5.445139 12 N py 314 5.173639 12 N s 131 5.132830 5 C px 343 -5.037620 13 O s 286 4.872806 11 C px 430 -4.462621 16 N s 223 4.289551 9 C s Vector 151 Occ=0.000000D+00 E= 5.385539D-01 MO Center= -3.9D-01, 9.4D-01, 1.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.350279 16 N s 43 -13.738948 2 N s 132 -8.673716 5 C py 488 -8.293468 18 O s 14 7.397804 1 O s 459 -6.227963 17 O s 126 5.579351 5 C s 372 4.080360 14 O s 431 -4.036391 16 N px 402 -4.000404 15 O px Vector 152 Occ=0.000000D+00 E= 5.488740D-01 MO Center= -8.2D-02, -1.7D-01, -8.3D-04, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 25.007049 2 N s 314 -18.567307 12 N s 430 -18.435730 16 N s 169 16.338055 7 C s 257 13.341301 10 C px 103 12.443544 4 C py 372 12.338044 14 O s 102 11.893720 4 C px 14 -10.805721 1 O s 401 10.773669 15 O s Vector 153 Occ=0.000000D+00 E= 5.647087D-01 MO Center= 7.5D-01, 2.9D-01, 4.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 21.550808 12 N s 430 -15.900216 16 N s 169 -15.817674 7 C s 257 -12.793808 10 C px 343 -11.990738 13 O s 126 11.756539 5 C s 199 -9.678703 8 C px 133 -8.508231 5 C pz 102 -7.931732 4 C px 488 7.530005 18 O s Vector 154 Occ=0.000000D+00 E= 5.712926D-01 MO Center= -6.7D-01, 4.0D-01, -7.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 20.881146 16 N s 488 -17.271109 18 O s 314 13.826662 12 N s 169 -11.616402 7 C s 43 -11.032434 2 N s 200 -10.273717 8 C py 281 -9.826746 11 C s 229 8.616232 9 C py 257 -7.811185 10 C px 258 -7.768767 10 C py Vector 155 Occ=0.000000D+00 E= 5.783170D-01 MO Center= -5.3D-01, -9.8D-01, -7.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 33.322955 2 N s 72 -16.981846 3 O s 103 15.119143 4 C py 102 11.577097 4 C px 281 -9.328335 11 C s 44 -8.516956 2 N px 287 -6.454777 11 C py 488 5.971501 18 O s 130 -5.933376 5 C s 343 -5.705393 13 O s Vector 156 Occ=0.000000D+00 E= 5.828042D-01 MO Center= -1.5D-01, 4.5D-01, -2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 26.948135 16 N s 199 14.842756 8 C px 200 -13.682975 8 C py 169 12.034622 7 C s 488 -11.212745 18 O s 257 9.639086 10 C px 130 -8.292511 5 C s 223 -8.279348 9 C s 431 -7.607149 16 N px 459 -6.460625 17 O s Vector 157 Occ=0.000000D+00 E= 5.914122D-01 MO Center= 3.7D-01, -1.9D-01, -9.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 25.948266 16 N s 372 -12.789604 14 O s 459 -12.353312 17 O s 14 -11.293741 1 O s 169 11.054927 7 C s 72 10.574815 3 O s 316 -9.938280 12 N py 200 -9.780584 8 C py 343 9.581066 13 O s 126 -8.720642 5 C s Vector 158 Occ=0.000000D+00 E= 5.993871D-01 MO Center= -5.8D-01, 1.9D-01, -6.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 -20.767251 17 O s 169 20.596072 7 C s 133 14.957522 5 C pz 430 12.135686 16 N s 431 12.193259 16 N px 14 -11.099239 1 O s 488 10.567606 18 O s 257 -10.501739 10 C px 432 10.509466 16 N py 343 -10.139867 13 O s Vector 159 Occ=0.000000D+00 E= 6.028339D-01 MO Center= -7.3D-01, -3.0D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 11.120992 18 O s 72 10.471544 3 O s 430 -8.431480 16 N s 43 -6.449410 2 N s 431 6.311992 16 N px 194 6.126366 8 C s 314 -5.355284 12 N s 459 -4.998586 17 O s 97 4.944908 4 C s 223 4.663133 9 C s Vector 160 Occ=0.000000D+00 E= 6.074128D-01 MO Center= 2.4D-01, -2.4D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.525155 7 C s 430 17.978390 16 N s 126 15.293955 5 C s 43 14.750696 2 N s 314 -13.467183 12 N s 130 -12.963235 5 C s 343 11.248566 13 O s 257 10.867207 10 C px 133 9.721021 5 C pz 199 9.308505 8 C px Vector 161 Occ=0.000000D+00 E= 6.160924D-01 MO Center= -5.3D-01, -4.1D-01, -9.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 13.245115 2 N px 132 -12.953934 5 C py 286 12.510662 11 C px 14 -11.381810 1 O s 343 -11.165684 13 O s 72 11.105301 3 O s 169 10.687905 7 C s 316 10.546594 12 N py 430 7.769604 16 N s 257 -7.424643 10 C px Vector 162 Occ=0.000000D+00 E= 6.214683D-01 MO Center= 6.9D-01, 1.4D-01, 4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 20.427948 12 N py 372 19.075745 14 O s 459 -18.881540 17 O s 343 -17.255230 13 O s 430 14.495975 16 N s 258 -11.586603 10 C py 200 -10.783503 8 C py 103 -10.330976 4 C py 132 10.175094 5 C py 14 9.889583 1 O s Vector 163 Occ=0.000000D+00 E= 6.375121D-01 MO Center= -4.2D-01, -9.6D-01, -4.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.534783 1 O s 72 -17.503221 3 O s 44 -17.172960 2 N px 45 8.083733 2 N py 430 -8.108282 16 N s 316 -7.927981 12 N py 132 7.717352 5 C py 286 -7.744595 11 C px 46 -7.473856 2 N pz 223 -6.556568 9 C s Vector 164 Occ=0.000000D+00 E= 6.406533D-01 MO Center= -1.1D-01, -2.2D-01, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.063553 7 C s 72 -7.497894 3 O s 257 6.990790 10 C px 43 6.481700 2 N s 488 -6.465027 18 O s 430 6.282235 16 N s 126 -5.812762 5 C s 199 5.832549 8 C px 165 5.419126 7 C s 223 5.384754 9 C s Vector 165 Occ=0.000000D+00 E= 6.456430D-01 MO Center= 1.8D-01, 3.5D-01, -9.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -16.864311 18 O s 459 15.626690 17 O s 372 14.202418 14 O s 431 -12.340303 16 N px 316 11.853182 12 N py 343 -10.181875 13 O s 228 -9.379059 9 C px 432 -8.913604 16 N py 169 8.863631 7 C s 433 -7.436936 16 N pz Vector 166 Occ=0.000000D+00 E= 6.574443D-01 MO Center= 6.7D-02, -6.0D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.691170 7 C s 72 -11.984198 3 O s 316 -10.930646 12 N py 43 10.850823 2 N s 102 10.287758 4 C px 44 -10.070175 2 N px 133 10.056793 5 C pz 372 -9.089894 14 O s 343 8.573301 13 O s 459 -8.100436 17 O s Vector 167 Occ=0.000000D+00 E= 6.644618D-01 MO Center= -1.0D+00, -1.7D-01, -1.3D+00, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.684874 7 C s 459 9.423868 17 O s 430 -9.142496 16 N s 43 -8.152541 2 N s 165 8.156469 7 C s 252 -7.162786 10 C s 200 7.014640 8 C py 103 -6.157167 4 C py 194 5.818275 8 C s 431 -5.785883 16 N px Vector 168 Occ=0.000000D+00 E= 6.667718D-01 MO Center= -1.0D+00, -2.6D-01, -5.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.063024 2 N s 97 -13.916884 4 C s 14 -11.197270 1 O s 488 -9.783537 18 O s 431 -8.383710 16 N px 459 8.078549 17 O s 44 7.507360 2 N px 132 -7.338911 5 C py 103 6.785175 4 C py 194 6.207329 8 C s Vector 169 Occ=0.000000D+00 E= 6.752166D-01 MO Center= -7.4D-01, 2.8D-01, -1.6D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.867774 7 C s 165 10.694484 7 C s 133 8.365463 5 C pz 223 -8.221060 9 C s 194 6.988129 8 C s 130 -6.532769 5 C s 459 6.454332 17 O s 431 -6.263334 16 N px 488 -5.604344 18 O s 14 5.110047 1 O s Vector 170 Occ=0.000000D+00 E= 6.773804D-01 MO Center= -6.5D-01, -1.7D-01, -1.1D+00, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.371785 7 C s 133 8.074692 5 C pz 130 -7.741527 5 C s 430 6.935227 16 N s 199 5.384275 8 C px 72 -5.149742 3 O s 165 5.156435 7 C s 459 -4.976517 17 O s 44 -4.950584 2 N px 102 4.859901 4 C px Vector 171 Occ=0.000000D+00 E= 6.873526D-01 MO Center= 4.5D-01, 4.3D-01, -9.7D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.794832 16 N s 252 8.305642 10 C s 194 -7.949929 8 C s 314 -5.068958 12 N s 131 -4.178706 5 C px 315 4.192536 12 N px 126 4.026757 5 C s 286 3.840282 11 C px 223 -3.692255 9 C s 281 3.626970 11 C s Vector 172 Occ=0.000000D+00 E= 6.907397D-01 MO Center= -3.2D-01, 2.3D-01, -5.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 12.199749 16 N s 316 11.946134 12 N py 286 10.580491 11 C px 44 10.524925 2 N px 72 10.549181 3 O s 343 -9.959692 13 O s 488 -9.613622 18 O s 14 -8.331390 1 O s 199 7.658171 8 C px 372 7.275965 14 O s Vector 173 Occ=0.000000D+00 E= 6.946055D-01 MO Center= -3.8D-01, 7.4D-01, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.631483 7 C s 130 -10.429737 5 C s 430 10.062975 16 N s 199 9.675440 8 C px 431 -9.444430 16 N px 488 -9.190193 18 O s 314 8.860671 12 N s 102 8.300734 4 C px 72 -7.818793 3 O s 133 7.640945 5 C pz Vector 174 Occ=0.000000D+00 E= 7.077027D-01 MO Center= -1.3D-02, 3.5D-01, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.754881 12 N s 126 6.978281 5 C s 252 -6.372573 10 C s 432 5.286862 16 N py 343 -5.032789 13 O s 194 4.913743 8 C s 229 4.478718 9 C py 43 -4.175624 2 N s 165 -4.166333 7 C s 459 -3.765949 17 O s Vector 175 Occ=0.000000D+00 E= 7.185018D-01 MO Center= -1.3D-01, 1.3D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -9.439069 12 N s 257 9.006747 10 C px 252 8.806809 10 C s 194 8.288415 8 C s 132 7.588472 5 C py 199 6.986883 8 C px 372 6.441663 14 O s 223 -6.395122 9 C s 228 -6.414276 9 C px 126 -5.999081 5 C s Vector 176 Occ=0.000000D+00 E= 7.291057D-01 MO Center= -2.9D-01, -1.4D-01, -6.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.402489 7 C s 126 -14.658379 5 C s 130 -12.466878 5 C s 165 12.277846 7 C s 133 9.015792 5 C pz 97 8.394862 4 C s 102 7.988014 4 C px 172 6.019577 7 C pz 316 -5.988437 12 N py 314 -5.957305 12 N s Vector 177 Occ=0.000000D+00 E= 7.315410D-01 MO Center= 2.2D-01, 2.3D-01, 1.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.508911 12 N s 546 7.447162 23 H s 252 -7.289530 10 C s 459 -4.786645 17 O s 372 -4.647918 14 O s 401 -4.189601 15 O s 431 3.885522 16 N px 257 -3.802366 10 C px 44 -3.759986 2 N px 343 -3.644100 13 O s Vector 178 Occ=0.000000D+00 E= 7.398570D-01 MO Center= -3.0D-01, -1.3D-01, -6.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.179425 7 C s 130 -11.193448 5 C s 43 9.631698 2 N s 133 9.189667 5 C pz 430 7.308452 16 N s 165 6.880482 7 C s 172 6.284781 7 C pz 198 -6.177795 8 C s 287 5.679012 11 C py 459 -5.658775 17 O s Vector 179 Occ=0.000000D+00 E= 7.480817D-01 MO Center= -1.5D-01, 1.8D-01, 2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.112322 5 C s 252 11.788695 10 C s 281 -9.289517 11 C s 131 -8.545972 5 C px 546 -7.659254 23 H s 314 -7.607322 12 N s 343 6.009701 13 O s 194 -5.969712 8 C s 287 5.926673 11 C py 430 5.662333 16 N s Vector 180 Occ=0.000000D+00 E= 7.590630D-01 MO Center= -2.0D-02, 8.5D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 12.977289 23 H s 401 -10.315275 15 O s 200 10.056490 8 C py 223 8.729303 9 C s 169 6.950097 7 C s 316 -6.075920 12 N py 372 -5.339861 14 O s 130 -5.311369 5 C s 132 -5.158275 5 C py 194 5.103686 8 C s Vector 181 Occ=0.000000D+00 E= 7.696976D-01 MO Center= -1.1D+00, -1.2D-01, -1.7D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 25.863959 7 C s 165 10.917783 7 C s 130 -8.845329 5 C s 131 8.134361 5 C px 286 6.509048 11 C px 516 -5.661675 20 H s 506 -5.274183 19 H s 257 -4.997763 10 C px 526 -4.714516 21 H s 194 -4.616413 8 C s Vector 182 Occ=0.000000D+00 E= 7.799532D-01 MO Center= 4.9D-02, -7.8D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.362371 7 C s 130 -13.798832 5 C s 43 12.801883 2 N s 430 9.905667 16 N s 133 9.720878 5 C pz 287 -8.419888 11 C py 546 -7.380611 23 H s 102 7.036498 4 C px 536 -6.909481 22 H s 199 6.569391 8 C px Vector 183 Occ=0.000000D+00 E= 8.006073D-01 MO Center= 6.1D-02, -3.5D-01, 3.7D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.519194 7 C s 223 9.271989 9 C s 401 -6.766786 15 O s 131 -6.567380 5 C px 252 -5.164674 10 C s 281 4.988848 11 C s 133 4.938901 5 C pz 165 4.329916 7 C s 43 4.055851 2 N s 199 3.956001 8 C px Vector 184 Occ=0.000000D+00 E= 8.074606D-01 MO Center= 2.6D-01, -2.1D-01, 8.3D-03, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.661726 7 C s 130 -15.733204 5 C s 43 11.965863 2 N s 102 10.625679 4 C px 133 10.395792 5 C pz 199 8.153141 8 C px 281 -6.835574 11 C s 430 6.618165 16 N s 72 -6.570178 3 O s 198 -5.993239 8 C s Vector 185 Occ=0.000000D+00 E= 8.107968D-01 MO Center= -1.3D-01, -4.7D-01, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.056271 4 C s 43 -14.331483 2 N s 430 12.650107 16 N s 252 -11.255927 10 C s 314 9.749892 12 N s 223 9.194511 9 C s 194 -9.089220 8 C s 401 -6.612280 15 O s 488 -6.353952 18 O s 546 6.190893 23 H s Vector 186 Occ=0.000000D+00 E= 8.270536D-01 MO Center= -2.3D-01, 1.3D-02, -2.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.408435 16 N s 169 12.123548 7 C s 194 -10.074054 8 C s 165 9.856738 7 C s 130 -7.671342 5 C s 199 6.560752 8 C px 102 5.467242 4 C px 223 4.888602 9 C s 133 4.426545 5 C pz 129 4.356241 5 C pz Vector 187 Occ=0.000000D+00 E= 8.375356D-01 MO Center= 4.5D-01, 2.8D-01, 6.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.207174 9 C s 310 -7.417776 12 N s 195 -6.634872 8 C px 430 -6.394940 16 N s 194 -5.931641 8 C s 97 -5.864120 4 C s 224 -5.414152 9 C px 229 5.127920 9 C py 169 -4.875840 7 C s 165 4.471915 7 C s Vector 188 Occ=0.000000D+00 E= 8.482504D-01 MO Center= 3.5D-01, -6.0D-01, 7.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 17.751867 10 C s 43 -12.022114 2 N s 130 11.439645 5 C s 169 -10.683309 7 C s 314 -10.044192 12 N s 281 -6.998656 11 C s 223 -6.643589 9 C s 97 6.564377 4 C s 546 5.709611 23 H s 198 5.647000 8 C s Vector 189 Occ=0.000000D+00 E= 8.497015D-01 MO Center= 2.6D-01, 2.4D-01, 1.6D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.490386 7 C s 169 8.754683 7 C s 430 7.424796 16 N s 130 -6.237843 5 C s 194 -5.718694 8 C s 546 5.681947 23 H s 199 5.629943 8 C px 314 -5.336971 12 N s 401 -5.065126 15 O s 43 4.938671 2 N s Vector 190 Occ=0.000000D+00 E= 8.677498D-01 MO Center= 5.5D-01, -3.3D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -10.787799 9 C s 194 9.993356 8 C s 430 -6.643957 16 N s 39 6.608314 2 N s 97 -6.108016 4 C s 310 -6.088985 12 N s 488 4.687661 18 O s 546 -4.621475 23 H s 130 4.386921 5 C s 281 3.780270 11 C s Vector 191 Occ=0.000000D+00 E= 8.711745D-01 MO Center= 2.7D-01, 8.2D-01, 1.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 -6.908628 23 H s 223 6.349097 9 C s 314 -5.332527 12 N s 401 5.260518 15 O s 165 -5.123320 7 C s 281 -4.334862 11 C s 254 -4.029322 10 C py 194 3.857707 8 C s 257 3.851710 10 C px 169 -3.491361 7 C s Vector 192 Occ=0.000000D+00 E= 8.840051D-01 MO Center= -4.6D-01, -2.6D-01, -3.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.681961 4 C s 126 -12.134399 5 C s 169 11.155534 7 C s 165 11.041630 7 C s 223 -10.304304 9 C s 194 8.746506 8 C s 133 6.979984 5 C pz 43 -4.888420 2 N s 282 4.704501 11 C px 401 4.567074 15 O s Vector 193 Occ=0.000000D+00 E= 8.860784D-01 MO Center= -6.0D-01, 1.8D-01, -4.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -8.558722 16 N s 165 8.445336 7 C s 43 8.140397 2 N s 252 6.938541 10 C s 97 -6.609403 4 C s 130 -5.985485 5 C s 430 5.543287 16 N s 223 -4.532008 9 C s 126 -4.324749 5 C s 199 4.010061 8 C px Vector 194 Occ=0.000000D+00 E= 8.924867D-01 MO Center= -5.2D-02, -2.4D-01, 2.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 7.801093 23 H s 281 6.928871 11 C s 98 -6.827853 4 C px 128 6.333162 5 C py 195 6.322389 8 C px 223 -5.990221 9 C s 401 -5.884177 15 O s 39 -5.796306 2 N s 426 5.602534 16 N s 430 5.519508 16 N s Vector 195 Occ=0.000000D+00 E= 9.068615D-01 MO Center= -3.9D-01, 1.9D-01, -1.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.904872 11 C s 97 -9.184481 4 C s 254 5.299924 10 C py 165 -4.807768 7 C s 426 -4.500812 16 N s 45 4.014091 2 N py 225 3.931690 9 C py 224 -3.829749 9 C px 132 3.808518 5 C py 196 -3.583964 8 C py Vector 196 Occ=0.000000D+00 E= 9.116899D-01 MO Center= 3.5D-01, 3.5D-01, 2.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.092763 11 C s 257 6.189653 10 C px 224 -6.040663 9 C px 252 -5.870089 10 C s 254 5.817233 10 C py 546 4.932823 23 H s 199 4.805453 8 C px 228 -4.801883 9 C px 283 4.325848 11 C py 126 4.043135 5 C s Vector 197 Occ=0.000000D+00 E= 9.206010D-01 MO Center= 4.7D-02, -1.2D-01, -4.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 22.606242 11 C s 252 -13.916789 10 C s 97 -11.082792 4 C s 98 -8.889302 4 C px 401 7.134195 15 O s 546 -7.147083 23 H s 430 -6.306120 16 N s 43 -6.237506 2 N s 102 -5.225952 4 C px 199 -4.845546 8 C px Vector 198 Occ=0.000000D+00 E= 9.325746D-01 MO Center= -5.0D-01, 5.2D-01, -4.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.796826 7 C s 194 -10.354395 8 C s 169 -9.418532 7 C s 223 8.769045 9 C s 401 -6.347005 15 O s 546 5.505611 23 H s 459 -5.047467 17 O s 130 4.596118 5 C s 97 -4.467942 4 C s 129 4.404101 5 C pz Vector 199 Occ=0.000000D+00 E= 9.593245D-01 MO Center= 6.2D-02, -2.1D-01, 2.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.473760 16 N s 39 5.481574 2 N s 401 -5.105645 15 O s 225 5.024971 9 C py 430 4.710059 16 N s 252 4.410544 10 C s 43 4.346547 2 N s 196 -3.922992 8 C py 253 -3.396406 10 C px 194 -3.300490 8 C s Vector 200 Occ=0.000000D+00 E= 9.674292D-01 MO Center= -1.5D-01, -4.7D-01, -3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.797578 7 C s 133 9.203062 5 C pz 39 7.155265 2 N s 130 -6.139588 5 C s 310 5.067469 12 N s 281 -4.783100 11 C s 401 -4.802621 15 O s 99 4.631730 4 C py 199 4.625921 8 C px 43 4.589628 2 N s Vector 201 Occ=0.000000D+00 E= 9.845769D-01 MO Center= 1.1D+00, -3.7D-02, 3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.409135 7 C s 133 3.556130 5 C pz 259 3.470493 10 C pz 223 -3.169321 9 C s 317 -3.006233 12 N pz 316 -2.881701 12 N py 102 2.706210 4 C px 103 2.514387 4 C py 426 2.494461 16 N s 287 -2.231740 11 C py Vector 202 Occ=0.000000D+00 E= 9.909974D-01 MO Center= -1.0D+00, -4.2D-02, -6.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 -3.929798 8 C py 132 3.595774 5 C py 201 2.931672 8 C pz 104 -2.827384 4 C pz 401 2.808197 15 O s 252 -2.721193 10 C s 196 2.413074 8 C py 432 2.282509 16 N py 103 -2.232844 4 C py 546 -2.148351 23 H s Vector 203 Occ=0.000000D+00 E= 9.997701D-01 MO Center= -7.4D-01, -7.1D-02, -5.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.391095 10 C s 254 4.110381 10 C py 310 -4.032866 12 N s 223 -3.988915 9 C s 201 3.930196 8 C pz 104 -3.772850 4 C pz 257 3.667079 10 C px 102 3.564936 4 C px 286 -3.206510 11 C px 44 -3.149703 2 N px Vector 204 Occ=0.000000D+00 E= 1.014507D+00 MO Center= -3.0D-01, 2.1D-02, -6.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.019262 10 C s 225 5.883078 9 C py 401 -5.824946 15 O s 97 5.715778 4 C s 281 -5.227573 11 C s 430 5.200142 16 N s 310 -4.375143 12 N s 39 -4.282490 2 N s 196 -4.029097 8 C py 99 -3.003138 4 C py Vector 205 Occ=0.000000D+00 E= 1.024366D+00 MO Center= 5.0D-02, -4.3D-01, -2.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.336068 8 C s 426 -6.503206 16 N s 314 -5.947219 12 N s 43 5.869578 2 N s 126 -5.673829 5 C s 310 -5.505520 12 N s 132 4.347525 5 C py 253 4.344306 10 C px 98 -4.272369 4 C px 281 4.158770 11 C s Vector 206 Occ=0.000000D+00 E= 1.033240D+00 MO Center= 6.3D-01, 1.8D-01, 3.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.472723 9 C s 254 -7.828923 10 C py 252 -7.595774 10 C s 126 -6.863718 5 C s 224 4.296162 9 C px 282 -3.966581 11 C px 314 3.690417 12 N s 431 3.680461 16 N px 401 -3.659354 15 O s 281 -3.460892 11 C s Vector 207 Occ=0.000000D+00 E= 1.048295D+00 MO Center= 1.5D+00, 2.1D-01, 4.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.438740 5 C s 310 -8.654546 12 N s 314 7.763431 12 N s 254 -5.419661 10 C py 252 5.260250 10 C s 165 -5.034706 7 C s 311 4.828288 12 N px 196 4.565291 8 C py 253 4.582113 10 C px 225 -4.234654 9 C py Vector 208 Occ=0.000000D+00 E= 1.049995D+00 MO Center= -1.1D+00, -8.1D-01, -6.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.813076 2 N s 126 9.697433 5 C s 39 -6.634477 2 N s 430 -5.607390 16 N s 99 -4.719369 4 C py 14 -4.420061 1 O s 195 4.121001 8 C px 223 -4.116260 9 C s 97 3.983548 4 C s 41 -3.702225 2 N py Vector 209 Occ=0.000000D+00 E= 1.058563D+00 MO Center= -2.2D-01, 4.7D-01, 3.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.759991 5 C s 252 -11.822020 10 C s 430 10.862844 16 N s 194 -8.309960 8 C s 225 -5.844314 9 C py 97 -5.615373 4 C s 459 -5.341152 17 O s 99 -4.806693 4 C py 228 4.706260 9 C px 223 4.455131 9 C s Vector 210 Occ=0.000000D+00 E= 1.070919D+00 MO Center= 1.1D-01, -4.3D-02, -1.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.707059 5 C s 281 -7.234372 11 C s 169 -7.151474 7 C s 165 -5.617015 7 C s 130 5.124018 5 C s 224 4.945876 9 C px 43 -4.719945 2 N s 194 4.619466 8 C s 133 -4.456262 5 C pz 97 -4.400592 4 C s Vector 211 Occ=0.000000D+00 E= 1.082353D+00 MO Center= 7.5D-02, 1.3D-01, -3.4D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.285284 8 C s 426 -7.647223 16 N s 165 5.977411 7 C s 196 4.813825 8 C py 223 -4.796443 9 C s 169 4.507380 7 C s 126 -4.318408 5 C s 253 -4.153151 10 C px 431 -3.954276 16 N px 199 3.819338 8 C px Vector 212 Occ=0.000000D+00 E= 1.106526D+00 MO Center= 3.0D-01, 1.2D+00, 1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.364854 5 C s 224 11.209013 9 C px 194 10.445920 8 C s 169 -8.330385 7 C s 252 -7.877903 10 C s 426 -7.757206 16 N s 196 7.408941 8 C py 254 -6.028649 10 C py 430 -5.763298 16 N s 165 -5.509107 7 C s Vector 213 Occ=0.000000D+00 E= 1.116933D+00 MO Center= 2.1D-01, -1.2D-01, 2.0D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.976440 11 C s 97 -6.459245 4 C s 310 -6.213615 12 N s 253 5.730971 10 C px 194 -5.594307 8 C s 252 -5.442936 10 C s 43 5.178009 2 N s 223 5.154864 9 C s 430 -4.431675 16 N s 99 4.224298 4 C py Vector 214 Occ=0.000000D+00 E= 1.124701D+00 MO Center= 1.5D-01, 6.8D-02, 5.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.162108 5 C s 169 -7.629035 7 C s 194 -7.568026 8 C s 43 -6.770869 2 N s 99 -6.320759 4 C py 254 5.034869 10 C py 130 4.669006 5 C s 283 4.590602 11 C py 224 -4.263919 9 C px 282 3.841984 11 C px Vector 215 Occ=0.000000D+00 E= 1.144369D+00 MO Center= -4.2D-01, -4.6D-01, -3.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.147451 9 C s 252 -10.499043 10 C s 97 -9.009516 4 C s 126 -8.831146 5 C s 253 8.495064 10 C px 281 8.402877 11 C s 430 6.734278 16 N s 43 -5.556666 2 N s 132 -5.393749 5 C py 39 5.157762 2 N s Vector 216 Occ=0.000000D+00 E= 1.154148D+00 MO Center= 4.2D-01, -1.5D-01, 3.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.842206 8 C s 126 -11.027545 5 C s 97 10.218785 4 C s 281 -9.178107 11 C s 223 -7.411846 9 C s 253 -5.937022 10 C px 43 5.404989 2 N s 282 4.406129 11 C px 196 -4.153284 8 C py 225 4.075943 9 C py Vector 217 Occ=0.000000D+00 E= 1.161223D+00 MO Center= -4.2D-01, -4.0D-01, -4.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.612354 5 C s 310 8.926411 12 N s 252 -8.397504 10 C s 43 5.677297 2 N s 39 -5.630335 2 N s 196 5.457608 8 C py 253 -4.957932 10 C px 131 -4.395065 5 C px 99 -3.576139 4 C py 132 3.509023 5 C py Vector 218 Occ=0.000000D+00 E= 1.172517D+00 MO Center= -3.4D-01, -1.1D-01, -3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.990525 5 C s 169 4.955450 7 C s 426 -4.705502 16 N s 224 -4.363843 9 C px 194 -4.002469 8 C s 195 -3.572596 8 C px 310 -3.418336 12 N s 368 2.688542 14 O s 200 2.535527 8 C py 287 -2.469874 11 C py Vector 219 Occ=0.000000D+00 E= 1.175427D+00 MO Center= 1.5D+00, -2.5D-01, 4.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.859297 10 C s 343 -4.826364 13 O s 430 -4.648125 16 N s 311 3.435544 12 N px 314 3.376142 12 N s 281 -3.255590 11 C s 372 -3.244352 14 O s 310 2.935388 12 N s 286 2.723730 11 C px 488 2.481839 18 O s Vector 220 Occ=0.000000D+00 E= 1.186085D+00 MO Center= -2.8D-01, 3.6D-01, -4.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.086311 9 C s 252 -11.745923 10 C s 126 11.382114 5 C s 281 11.015435 11 C s 97 -9.460638 4 C s 165 8.231401 7 C s 253 7.600396 10 C px 225 -7.546674 9 C py 196 7.433426 8 C py 426 -7.159714 16 N s Vector 221 Occ=0.000000D+00 E= 1.188143D+00 MO Center= -5.0D-01, -3.3D-01, -2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.975923 2 N s 426 5.589953 16 N s 165 5.069361 7 C s 195 4.166018 8 C px 401 -3.963126 15 O s 127 -3.871147 5 C px 43 3.629153 2 N s 14 -3.602213 1 O s 72 -3.433694 3 O s 126 -3.239239 5 C s Vector 222 Occ=0.000000D+00 E= 1.193067D+00 MO Center= -6.6D-01, 1.1D+00, -5.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.099115 5 C s 97 -8.101725 4 C s 426 -7.853496 16 N s 459 6.942130 17 O s 281 4.693146 11 C s 430 -4.554970 16 N s 99 -4.446394 4 C py 127 4.389145 5 C px 196 4.379666 8 C py 39 -4.026847 2 N s Vector 223 Occ=0.000000D+00 E= 1.199203D+00 MO Center= -3.1D-02, -1.6D+00, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.359745 7 C s 165 5.132150 7 C s 194 -4.459932 8 C s 281 3.929290 11 C s 223 3.765969 9 C s 310 -3.525999 12 N s 430 -3.377986 16 N s 43 3.237000 2 N s 343 3.231634 13 O s 126 -3.006876 5 C s Vector 224 Occ=0.000000D+00 E= 1.205764D+00 MO Center= -1.4D-01, -3.0D-02, -9.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.734369 11 C s 252 7.665568 10 C s 223 -6.773420 9 C s 253 -5.345888 10 C px 194 5.015707 8 C s 283 -3.898260 11 C py 39 3.402682 2 N s 43 3.382476 2 N s 225 3.245861 9 C py 103 2.977018 4 C py Vector 225 Occ=0.000000D+00 E= 1.210101D+00 MO Center= 6.7D-01, -1.3D+00, 9.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.943668 5 C s 97 -5.546060 4 C s 165 -3.835779 7 C s 43 -3.282332 2 N s 194 2.974750 8 C s 223 -2.756117 9 C s 257 2.736707 10 C px 169 -2.718039 7 C s 228 -2.490237 9 C px 286 -2.462156 11 C px Vector 226 Occ=0.000000D+00 E= 1.214390D+00 MO Center= 6.7D-02, 1.1D-01, 1.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.515583 7 C s 39 -6.157574 2 N s 426 5.820596 16 N s 165 5.433760 7 C s 99 -4.968296 4 C py 132 4.916916 5 C py 223 4.853420 9 C s 130 -4.354787 5 C s 281 4.264191 11 C s 133 4.214502 5 C pz Vector 227 Occ=0.000000D+00 E= 1.226877D+00 MO Center= -5.4D-01, -9.0D-01, -4.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.035497 2 N s 72 -8.002372 3 O s 39 6.376002 2 N s 165 -6.070018 7 C s 281 5.898582 11 C s 103 5.398271 4 C py 194 -5.252323 8 C s 287 -4.972583 11 C py 314 4.510076 12 N s 14 -4.102095 1 O s Vector 228 Occ=0.000000D+00 E= 1.228962D+00 MO Center= 3.0D-01, 1.3D+00, 3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.748396 9 C s 252 -6.031184 10 C s 194 -5.286370 8 C s 253 4.839890 10 C px 126 4.533282 5 C s 97 -4.079289 4 C s 310 -4.097391 12 N s 225 -3.930534 9 C py 201 -3.409416 8 C pz 200 2.744263 8 C py Vector 229 Occ=0.000000D+00 E= 1.232266D+00 MO Center= 1.1D+00, 3.6D-01, 2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -5.220256 14 O s 165 5.186911 7 C s 169 4.392784 7 C s 316 -3.795628 12 N py 194 3.724646 8 C s 312 -3.600432 12 N py 126 -3.310381 5 C s 426 -3.288553 16 N s 310 3.234065 12 N s 14 3.083692 1 O s Vector 230 Occ=0.000000D+00 E= 1.238884D+00 MO Center= -7.6D-02, 8.3D-01, 1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 12.039980 16 N s 314 6.833086 12 N s 169 5.959242 7 C s 488 -5.553639 18 O s 200 -5.422373 8 C py 281 4.692008 11 C s 343 -4.377949 13 O s 459 -4.396936 17 O s 130 -4.039503 5 C s 133 4.051564 5 C pz Vector 231 Occ=0.000000D+00 E= 1.241628D+00 MO Center= 6.1D-01, 4.7D-01, 3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 16.237279 10 C s 281 -10.728664 11 C s 283 -6.613810 11 C py 253 -6.316273 10 C px 39 6.212448 2 N s 225 4.925746 9 C py 99 4.798783 4 C py 546 -4.322739 23 H s 195 -4.200902 8 C px 169 3.803185 7 C s Vector 232 Occ=0.000000D+00 E= 1.249128D+00 MO Center= 8.4D-02, 2.0D-01, 7.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.434579 5 C s 281 6.930006 11 C s 97 -6.184765 4 C s 194 -5.603034 8 C s 99 -4.604994 4 C py 223 4.313076 9 C s 253 4.322121 10 C px 426 4.311325 16 N s 310 -4.131879 12 N s 132 3.435801 5 C py Vector 233 Occ=0.000000D+00 E= 1.257970D+00 MO Center= -6.7D-01, -4.3D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.696218 8 C s 43 -6.982389 2 N s 14 6.923387 1 O s 281 -6.394461 11 C s 97 6.314717 4 C s 126 -5.351398 5 C s 310 5.156900 12 N s 252 -5.107864 10 C s 314 4.834114 12 N s 372 -4.810099 14 O s Vector 234 Occ=0.000000D+00 E= 1.260558D+00 MO Center= 2.2D-01, 2.0D-01, -6.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.392150 9 C s 194 -12.159045 8 C s 169 -7.350063 7 C s 97 -5.737018 4 C s 126 5.661054 5 C s 310 -5.449916 12 N s 253 5.412921 10 C px 459 -5.301892 17 O s 372 -5.064760 14 O s 165 -5.026981 7 C s Vector 235 Occ=0.000000D+00 E= 1.265051D+00 MO Center= 7.7D-01, -8.6D-03, 9.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.213176 8 C s 372 -7.842161 14 O s 314 7.703815 12 N s 43 -6.895116 2 N s 223 -6.005131 9 C s 72 4.943302 3 O s 310 4.831409 12 N s 426 -3.915786 16 N s 224 3.710850 9 C px 257 -3.475449 10 C px Vector 236 Occ=0.000000D+00 E= 1.269557D+00 MO Center= -6.3D-01, 5.5D-01, 6.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -8.789016 18 O s 72 8.460470 3 O s 431 -6.277780 16 N px 223 5.962167 9 C s 44 5.932081 2 N px 169 -5.757853 7 C s 343 -5.020701 13 O s 316 4.910776 12 N py 14 -4.820980 1 O s 372 4.842757 14 O s Vector 237 Occ=0.000000D+00 E= 1.283297D+00 MO Center= -3.6D-01, -6.7D-01, -3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 8.053055 10 C s 430 7.159340 16 N s 169 6.616374 7 C s 223 -6.641432 9 C s 97 -6.180772 4 C s 488 -5.699603 18 O s 195 5.527680 8 C px 130 -5.356764 5 C s 426 5.198793 16 N s 199 5.131327 8 C px Vector 238 Occ=0.000000D+00 E= 1.288416D+00 MO Center= -4.6D-01, -5.8D-01, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.808132 2 N s 459 8.025382 17 O s 14 -7.933068 1 O s 39 7.921715 2 N s 126 -7.048635 5 C s 488 -7.049196 18 O s 372 -6.852402 14 O s 169 6.631144 7 C s 99 6.275402 4 C py 281 -6.289111 11 C s Vector 239 Occ=0.000000D+00 E= 1.290849D+00 MO Center= -5.6D-02, -3.7D-01, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.066611 5 C s 314 6.876094 12 N s 459 6.782097 17 O s 372 -6.620450 14 O s 43 -5.927534 2 N s 97 -5.140552 4 C s 194 -4.998789 8 C s 252 4.927963 10 C s 432 -4.946817 16 N py 131 -4.410050 5 C px Vector 240 Occ=0.000000D+00 E= 1.299084D+00 MO Center= -1.6D-01, -2.4D-01, -8.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.283242 12 N s 169 9.380789 7 C s 72 8.223630 3 O s 343 -7.930802 13 O s 97 6.694528 4 C s 281 -6.351720 11 C s 488 5.731864 18 O s 44 5.566323 2 N px 14 -5.336144 1 O s 310 5.179327 12 N s Vector 241 Occ=0.000000D+00 E= 1.302639D+00 MO Center= -5.8D-01, -6.8D-01, -6.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.962152 5 C s 165 -9.556217 7 C s 169 -8.486768 7 C s 314 -6.599740 12 N s 43 6.261937 2 N s 343 5.976435 13 O s 133 -4.281682 5 C pz 257 3.932734 10 C px 130 3.905320 5 C s 103 3.635633 4 C py Vector 242 Occ=0.000000D+00 E= 1.311973D+00 MO Center= 1.9D-01, 3.7D-01, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.431467 8 C s 281 -9.313099 11 C s 343 8.133285 13 O s 223 -7.613043 9 C s 252 6.111402 10 C s 314 -4.703982 12 N s 283 -4.395286 11 C py 316 -4.402005 12 N py 195 4.251010 8 C px 224 3.790978 9 C px Vector 243 Occ=0.000000D+00 E= 1.317999D+00 MO Center= -1.1D+00, 6.5D-01, -2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.372242 17 O s 488 -7.969292 18 O s 223 -7.560991 9 C s 126 -7.196678 5 C s 430 -6.400195 16 N s 314 6.336689 12 N s 194 5.379472 8 C s 397 5.110220 15 O s 97 4.968077 4 C s 254 4.792658 10 C py Vector 244 Occ=0.000000D+00 E= 1.334241D+00 MO Center= 1.2D-01, 2.1D-01, -5.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 21.241234 11 C s 169 12.862964 7 C s 252 -8.533514 10 C s 72 7.639589 3 O s 343 7.567521 13 O s 314 -7.053231 12 N s 430 6.946191 16 N s 133 6.838182 5 C pz 223 -6.745887 9 C s 253 6.199823 10 C px Vector 245 Occ=0.000000D+00 E= 1.339044D+00 MO Center= 3.2D-01, 4.7D-02, 9.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 20.326154 4 C s 254 13.381861 10 C py 43 -10.180893 2 N s 282 10.226705 11 C px 224 -9.157062 9 C px 194 -8.493318 8 C s 223 -7.564427 9 C s 225 6.066847 9 C py 98 5.818469 4 C px 14 5.144080 1 O s Vector 246 Occ=0.000000D+00 E= 1.341008D+00 MO Center= -4.0D-01, -4.9D-01, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.166545 7 C s 43 10.299379 2 N s 14 -9.920112 1 O s 133 7.409634 5 C pz 252 -7.276042 10 C s 130 -6.163209 5 C s 314 5.916861 12 N s 223 5.658492 9 C s 72 4.836653 3 O s 343 -4.635074 13 O s Vector 247 Occ=0.000000D+00 E= 1.354411D+00 MO Center= 4.8D-02, 3.2D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 13.901717 16 N s 223 -12.214275 9 C s 488 -9.849629 18 O s 126 8.423597 5 C s 372 -7.281944 14 O s 252 -6.807628 10 C s 195 6.383514 8 C px 281 5.831418 11 C s 316 -5.759479 12 N py 455 5.539806 17 O s Vector 248 Occ=0.000000D+00 E= 1.356663D+00 MO Center= -6.2D-01, -1.3D+00, -3.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.257468 2 N s 126 -8.502371 5 C s 430 8.436595 16 N s 68 7.216842 3 O s 14 -6.971916 1 O s 372 -6.325454 14 O s 459 -5.995596 17 O s 103 5.762917 4 C py 314 5.263297 12 N s 281 -5.148132 11 C s Vector 249 Occ=0.000000D+00 E= 1.368584D+00 MO Center= 5.8D-01, 1.7D-01, 3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.539570 1 O s 430 7.812939 16 N s 459 -7.340464 17 O s 98 6.721686 4 C px 252 -6.677385 10 C s 282 6.608453 11 C px 126 6.524509 5 C s 372 -6.323736 14 O s 314 6.140062 12 N s 195 -5.349812 8 C px Vector 250 Occ=0.000000D+00 E= 1.376969D+00 MO Center= -4.5D-01, 1.4D+00, -4.7D-06, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.840959 16 N s 459 -12.136647 17 O s 169 10.723298 7 C s 43 8.801748 2 N s 126 -7.383423 5 C s 484 7.040094 18 O s 432 6.827518 16 N py 200 -6.632889 8 C py 199 6.491240 8 C px 130 -5.886133 5 C s Vector 251 Occ=0.000000D+00 E= 1.378618D+00 MO Center= 3.5D-01, 9.1D-03, 2.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.986782 11 C s 314 -9.247951 12 N s 43 -8.532260 2 N s 343 8.504652 13 O s 72 7.787900 3 O s 98 -7.189602 4 C px 97 -6.684686 4 C s 225 5.985196 9 C py 257 5.389116 10 C px 252 5.220742 10 C s Vector 252 Occ=0.000000D+00 E= 1.386107D+00 MO Center= -1.9D-01, -7.1D-01, -1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.314671 4 C s 223 -10.086738 9 C s 281 -9.314936 11 C s 282 9.076806 11 C px 14 7.725845 1 O s 254 7.586692 10 C py 252 -7.324348 10 C s 430 -7.268018 16 N s 98 7.084234 4 C px 459 6.672876 17 O s Vector 253 Occ=0.000000D+00 E= 1.393744D+00 MO Center= 6.3D-01, 4.8D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.530002 12 N s 343 -11.240817 13 O s 223 -7.982399 9 C s 339 6.973423 13 O s 488 -6.992181 18 O s 257 -5.544968 10 C px 430 5.549276 16 N s 316 4.766413 12 N py 254 -4.589401 10 C py 281 -4.360523 11 C s Vector 254 Occ=0.000000D+00 E= 1.404278D+00 MO Center= 1.5D-02, 6.1D-01, -1.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.451938 7 C s 314 -13.071098 12 N s 372 12.240342 14 O s 97 12.147833 4 C s 194 11.988924 8 C s 281 -10.231067 11 C s 126 -8.569818 5 C s 252 8.206437 10 C s 257 7.084649 10 C px 133 7.041968 5 C pz Vector 255 Occ=0.000000D+00 E= 1.411265D+00 MO Center= -5.4D-01, 2.7D-01, -3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 10.019021 17 O s 225 -7.800417 9 C py 223 7.639279 9 C s 126 7.338599 5 C s 72 7.184480 3 O s 132 -7.059208 5 C py 14 -6.719309 1 O s 44 6.609036 2 N px 252 -6.546951 10 C s 281 5.487883 11 C s Vector 256 Occ=0.000000D+00 E= 1.422309D+00 MO Center= -5.3D-01, -3.1D-02, -3.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.626068 18 O s 223 9.367530 9 C s 43 -9.176657 2 N s 97 8.707138 4 C s 459 -8.313770 17 O s 431 7.848593 16 N px 169 -6.401047 7 C s 165 -6.338883 7 C s 372 6.175964 14 O s 316 5.866186 12 N py Vector 257 Occ=0.000000D+00 E= 1.428719D+00 MO Center= -4.2D-01, -2.8D-02, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -17.765874 4 C s 43 16.569763 2 N s 488 10.059363 18 O s 126 8.184154 5 C s 397 7.861348 15 O s 14 -7.809931 1 O s 430 -7.484792 16 N s 225 -6.213578 9 C py 103 5.564133 4 C py 431 5.584215 16 N px Vector 258 Occ=0.000000D+00 E= 1.433255D+00 MO Center= -4.0D-01, -1.4D-01, -3.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.021457 2 N s 459 10.625212 17 O s 72 -9.858259 3 O s 488 -7.118939 18 O s 431 -5.775928 16 N px 68 5.582012 3 O s 430 -5.294125 16 N s 44 -5.128478 2 N px 455 -4.706614 17 O s 223 4.651150 9 C s Vector 259 Occ=0.000000D+00 E= 1.437293D+00 MO Center= -3.5D-01, -6.8D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.100136 5 C s 194 -15.767028 8 C s 72 -11.500168 3 O s 314 -10.427150 12 N s 14 10.217697 1 O s 44 -8.860387 2 N px 257 6.830006 10 C px 97 -6.765660 4 C s 165 6.377369 7 C s 430 6.272803 16 N s Vector 260 Occ=0.000000D+00 E= 1.442619D+00 MO Center= -9.4D-01, -2.1D-01, -5.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 19.079661 16 N s 281 -11.382164 11 C s 488 -9.604972 18 O s 72 9.480465 3 O s 44 7.669755 2 N px 169 7.424340 7 C s 254 -6.227069 10 C py 43 -5.382767 2 N s 194 -5.390733 8 C s 165 5.361263 7 C s Vector 261 Occ=0.000000D+00 E= 1.449064D+00 MO Center= 3.5D-01, -9.4D-02, 5.7D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 11.357019 10 C py 281 8.357214 11 C s 194 -6.728595 8 C s 14 5.804151 1 O s 430 5.455453 16 N s 283 4.640085 11 C py 224 -3.993254 9 C px 72 -3.915647 3 O s 44 -3.535172 2 N px 397 3.447616 15 O s Vector 262 Occ=0.000000D+00 E= 1.454293D+00 MO Center= 5.8D-01, -1.5D-01, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 14.508574 14 O s 316 13.224950 12 N py 281 12.656087 11 C s 343 -11.495680 13 O s 223 -8.337600 9 C s 430 7.628115 16 N s 194 7.427762 8 C s 488 -7.022709 18 O s 368 -6.500064 14 O s 14 6.131046 1 O s Vector 263 Occ=0.000000D+00 E= 1.463508D+00 MO Center= -3.8D-01, -6.9D-02, -7.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.146499 7 C s 97 15.691440 4 C s 126 -14.219104 5 C s 194 13.750198 8 C s 165 11.463764 7 C s 130 -10.499464 5 C s 133 10.531161 5 C pz 314 10.301090 12 N s 372 -7.222747 14 O s 257 -6.590952 10 C px Vector 264 Occ=0.000000D+00 E= 1.476527D+00 MO Center= 7.3D-01, 6.6D-02, 4.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 -12.297215 12 N py 194 12.206658 8 C s 343 11.853969 13 O s 430 -10.951515 16 N s 254 -8.926392 10 C py 223 8.321827 9 C s 372 -7.936752 14 O s 165 -7.419080 7 C s 72 -7.070501 3 O s 286 -6.899964 11 C px Vector 265 Occ=0.000000D+00 E= 1.486877D+00 MO Center= 1.6D-02, -4.7D-01, -3.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.895669 4 C s 281 -11.358163 11 C s 126 -10.298321 5 C s 194 9.697408 8 C s 169 -8.810752 7 C s 165 -7.103612 7 C s 223 -7.006590 9 C s 314 6.650195 12 N s 282 6.605732 11 C px 195 5.955726 8 C px Vector 266 Occ=0.000000D+00 E= 1.492933D+00 MO Center= 2.7D-01, 2.4D-01, 4.5D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.662151 9 C s 194 -7.041096 8 C s 97 -6.983058 4 C s 165 6.103864 7 C s 252 -5.271810 10 C s 372 -5.085943 14 O s 225 -4.977565 9 C py 397 4.562291 15 O s 368 4.351042 14 O s 430 4.201533 16 N s Vector 267 Occ=0.000000D+00 E= 1.496520D+00 MO Center= -3.2D-01, 1.2D-01, -7.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.267099 5 C s 223 6.711609 9 C s 254 -6.567419 10 C py 169 -6.082083 7 C s 281 -6.015450 11 C s 97 -5.707860 4 C s 224 4.558547 9 C px 196 4.438652 8 C py 426 -4.363541 16 N s 133 -4.128076 5 C pz Vector 268 Occ=0.000000D+00 E= 1.506802D+00 MO Center= -1.5D-01, -8.0D-01, -3.3D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.298887 5 C s 282 12.267089 11 C px 98 12.091977 4 C px 254 9.761278 10 C py 223 -9.206983 9 C s 281 -8.277467 11 C s 97 8.091725 4 C s 14 -6.696034 1 O s 10 6.653309 1 O s 100 6.298427 4 C pz Vector 269 Occ=0.000000D+00 E= 1.510623D+00 MO Center= -2.1D-01, 1.9D-01, -2.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 19.140238 10 C s 97 18.281623 4 C s 126 -17.933354 5 C s 281 -11.114141 11 C s 430 9.353783 16 N s 127 -7.935894 5 C px 459 -7.423735 17 O s 223 -7.025946 9 C s 225 6.458461 9 C py 253 -6.149890 10 C px Vector 270 Occ=0.000000D+00 E= 1.516777D+00 MO Center= 1.2D-01, -9.2D-01, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -11.204802 7 C s 72 10.885999 3 O s 43 -9.463168 2 N s 44 9.470686 2 N px 102 -8.590082 4 C px 126 8.281854 5 C s 165 -8.283476 7 C s 343 -7.916775 13 O s 316 7.486847 12 N py 254 7.104560 10 C py Vector 271 Occ=0.000000D+00 E= 1.526397D+00 MO Center= -1.6D-01, -4.8D-02, -8.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.073880 7 C s 430 8.664133 16 N s 459 -8.348757 17 O s 14 -5.973111 1 O s 43 5.473787 2 N s 432 5.290329 16 N py 194 -5.035263 8 C s 165 4.984509 7 C s 130 -4.634175 5 C s 200 -4.638149 8 C py Vector 272 Occ=0.000000D+00 E= 1.535020D+00 MO Center= -1.2D-01, 1.4D+00, 1.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 27.450216 9 C s 252 -19.571658 10 C s 281 11.143069 11 C s 194 -9.109148 8 C s 546 9.027403 23 H s 401 -7.904222 15 O s 488 -7.713647 18 O s 253 7.463351 10 C px 195 -7.205711 8 C px 455 -5.888352 17 O s Vector 273 Occ=0.000000D+00 E= 1.544014D+00 MO Center= -5.6D-01, 1.9D-01, -7.8D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 20.284624 5 C s 195 9.374917 8 C px 224 7.536306 9 C px 98 7.220562 4 C px 99 -6.627967 4 C py 281 -6.184361 11 C s 14 -6.097251 1 O s 43 6.091599 2 N s 223 -6.076288 9 C s 197 5.339739 8 C pz Vector 274 Occ=0.000000D+00 E= 1.548102D+00 MO Center= -1.2D-01, -2.2D-01, 3.5D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 22.596654 10 C s 281 -17.601100 11 C s 126 -17.367067 5 C s 97 16.423473 4 C s 283 -7.268936 11 C py 169 6.956295 7 C s 98 6.796205 4 C px 196 -6.533833 8 C py 195 -6.138035 8 C px 484 5.818025 18 O s Vector 275 Occ=0.000000D+00 E= 1.584843D+00 MO Center= -4.1D-01, 4.8D-01, -2.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -16.337193 9 C s 126 15.046479 5 C s 97 -12.955633 4 C s 194 11.305308 8 C s 281 9.977230 11 C s 99 -8.214098 4 C py 430 -7.236130 16 N s 195 5.904709 8 C px 283 5.420234 11 C py 129 4.853570 5 C pz Vector 276 Occ=0.000000D+00 E= 1.591058D+00 MO Center= -2.4D-01, -2.9D-01, -4.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -15.453906 11 C s 97 15.041140 4 C s 194 10.678689 8 C s 223 -10.635669 9 C s 252 7.784517 10 C s 98 6.423426 4 C px 282 6.073136 11 C px 195 4.817891 8 C px 224 4.507868 9 C px 165 -4.281807 7 C s Vector 277 Occ=0.000000D+00 E= 1.593293D+00 MO Center= 2.8D-01, -1.9D-01, 1.6D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 24.349176 11 C s 252 -17.440633 10 C s 165 -10.435257 7 C s 254 9.258974 10 C py 283 7.546176 11 C py 169 -7.152073 7 C s 430 -6.688004 16 N s 97 -6.059805 4 C s 194 5.631593 8 C s 129 -4.850619 5 C pz Vector 278 Occ=0.000000D+00 E= 1.602394D+00 MO Center= -4.7D-01, 1.8D-01, -3.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 25.327233 9 C s 126 23.968975 5 C s 194 -22.064028 8 C s 252 -20.280416 10 C s 169 -13.169897 7 C s 225 -10.935270 9 C py 43 -9.377417 2 N s 196 7.730707 8 C py 130 7.038364 5 C s 397 6.901755 15 O s Vector 279 Occ=0.000000D+00 E= 1.612065D+00 MO Center= 1.2D-01, 5.1D-01, 6.8D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 16.209933 8 C s 223 -16.185483 9 C s 126 -12.099002 5 C s 252 8.830482 10 C s 165 -7.888706 7 C s 169 -7.462420 7 C s 224 6.232510 9 C px 195 6.036202 8 C px 397 -5.756956 15 O s 225 5.578697 9 C py Vector 280 Occ=0.000000D+00 E= 1.620800D+00 MO Center= -6.3D-01, 5.5D-01, -6.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.244490 11 C s 169 -11.739560 7 C s 126 10.438215 5 C s 252 -9.044551 10 C s 97 -8.548359 4 C s 194 -8.578588 8 C s 130 7.569315 5 C s 133 -5.086078 5 C pz 99 -4.626416 4 C py 430 -4.389062 16 N s Vector 281 Occ=0.000000D+00 E= 1.625650D+00 MO Center= -7.2D-01, -6.1D-01, -5.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.604722 5 C s 223 -8.258496 9 C s 99 -7.586863 4 C py 283 6.171137 11 C py 254 6.066222 10 C py 165 5.634719 7 C s 252 -5.654032 10 C s 39 -5.289160 2 N s 129 4.861743 5 C pz 195 4.881849 8 C px Vector 282 Occ=0.000000D+00 E= 1.637224D+00 MO Center= -5.0D-01, -3.7D-01, -3.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.120459 5 C s 430 -6.264061 16 N s 196 5.891378 8 C py 426 -5.257373 16 N s 169 -5.070767 7 C s 225 -4.632703 9 C py 127 4.483072 5 C px 281 -4.446819 11 C s 130 4.302247 5 C s 165 -4.157004 7 C s Vector 283 Occ=0.000000D+00 E= 1.643838D+00 MO Center= -1.8D-01, -5.2D-01, -5.6D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.322015 5 C s 194 -13.221376 8 C s 223 10.685909 9 C s 252 -8.731103 10 C s 196 7.546741 8 C py 225 -5.857167 9 C py 426 -4.580060 16 N s 99 -4.397119 4 C py 169 4.379197 7 C s 397 4.347063 15 O s Vector 284 Occ=0.000000D+00 E= 1.659912D+00 MO Center= -7.7D-01, -1.3D-01, -5.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.944228 5 C s 281 10.775479 11 C s 252 -10.190956 10 C s 169 8.606936 7 C s 194 -6.349257 8 C s 196 5.866856 8 C py 165 5.283619 7 C s 130 -4.919271 5 C s 314 4.167375 12 N s 128 4.061805 5 C py Vector 285 Occ=0.000000D+00 E= 1.668346D+00 MO Center= 1.6D+00, 4.0D-02, 4.6D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.780951 5 C s 128 4.803414 5 C py 223 -4.010012 9 C s 97 3.834494 4 C s 43 -3.270018 2 N s 484 -3.265651 18 O s 196 3.235773 8 C py 195 3.092267 8 C px 455 2.866969 17 O s 98 -2.548195 4 C px Vector 286 Occ=0.000000D+00 E= 1.678217D+00 MO Center= 1.7D-01, 1.2D-01, -2.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.902933 4 C s 126 -7.139637 5 C s 43 -6.026667 2 N s 224 -5.783062 9 C px 195 -5.276740 8 C px 129 -5.082867 5 C pz 98 -4.891475 4 C px 430 -3.316234 16 N s 128 3.152746 5 C py 93 -3.052552 4 C s Vector 287 Occ=0.000000D+00 E= 1.684860D+00 MO Center= -3.1D-01, -1.0D-01, -3.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.837707 11 C s 223 -6.368161 9 C s 254 5.771482 10 C py 426 5.180566 16 N s 126 -5.011368 5 C s 165 -4.666680 7 C s 39 -4.606540 2 N s 430 4.578046 16 N s 252 4.513188 10 C s 196 -4.337772 8 C py Vector 288 Occ=0.000000D+00 E= 1.693856D+00 MO Center= -1.8D-01, 2.6D-01, -4.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.697947 5 C s 281 -8.012170 11 C s 165 -5.273618 7 C s 426 -4.981099 16 N s 122 -4.795461 5 C s 169 -4.741681 7 C s 310 4.310146 12 N s 196 4.110555 8 C py 145 -3.769392 5 C dzz 430 3.641127 16 N s Vector 289 Occ=0.000000D+00 E= 1.715452D+00 MO Center= -9.6D-01, -1.4D-01, -5.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.280345 8 C s 281 -8.712762 11 C s 97 7.433285 4 C s 126 6.775715 5 C s 426 -6.436136 16 N s 98 4.490234 4 C px 225 -4.489268 9 C py 252 4.378036 10 C s 43 -3.619772 2 N s 196 3.607824 8 C py Vector 290 Occ=0.000000D+00 E= 1.722674D+00 MO Center= -3.3D-01, -5.8D-01, -3.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.308860 9 C s 126 -8.965819 5 C s 281 8.569438 11 C s 225 -7.593225 9 C py 252 -7.619090 10 C s 426 -7.415848 16 N s 169 5.013667 7 C s 196 4.954742 8 C py 165 4.243947 7 C s 195 -4.190963 8 C px Vector 291 Occ=0.000000D+00 E= 1.727952D+00 MO Center= -1.7D-01, -1.0D+00, -1.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.892700 5 C s 194 -14.749365 8 C s 223 11.693592 9 C s 97 -9.515153 4 C s 281 8.540412 11 C s 39 8.176436 2 N s 252 -6.526752 10 C s 310 -5.595757 12 N s 253 5.065438 10 C px 224 -4.750209 9 C px Vector 292 Occ=0.000000D+00 E= 1.746775D+00 MO Center= 3.7D-01, -6.4D-01, -1.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.207115 9 C s 194 -9.404978 8 C s 310 -8.626374 12 N s 253 7.125648 10 C px 224 -6.594935 9 C px 126 -6.487678 5 C s 195 -5.677353 8 C px 225 -4.713699 9 C py 43 -4.541356 2 N s 397 4.230343 15 O s Vector 293 Occ=0.000000D+00 E= 1.762357D+00 MO Center= -9.8D-01, -5.7D-02, -6.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 13.682267 10 C s 223 -9.774011 9 C s 225 7.812613 9 C py 194 7.465671 8 C s 98 -7.207087 4 C px 283 -6.826503 11 C py 397 -6.132994 15 O s 253 -5.913065 10 C px 99 5.385853 4 C py 196 -5.075101 8 C py Vector 294 Occ=0.000000D+00 E= 1.776592D+00 MO Center= -7.8D-01, -6.3D-02, -7.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 -7.348843 10 C py 225 -7.284984 9 C py 196 6.885771 8 C py 126 5.810840 5 C s 224 5.373694 9 C px 282 -5.212165 11 C px 223 4.853061 9 C s 98 -4.328143 4 C px 194 -4.116987 8 C s 197 4.044226 8 C pz Vector 295 Occ=0.000000D+00 E= 1.792576D+00 MO Center= 1.3D-01, 9.6D-01, 1.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.193544 4 C s 196 8.020003 8 C py 169 -7.715723 7 C s 281 -7.716021 11 C s 427 -6.509850 16 N px 430 -5.327831 16 N s 484 -4.811760 18 O s 225 -4.373403 9 C py 165 -4.277615 7 C s 130 4.207904 5 C s Vector 296 Occ=0.000000D+00 E= 1.805246D+00 MO Center= -5.0D-01, 1.2D-01, -3.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 22.064456 5 C s 122 -7.122128 5 C s 140 -5.102392 5 C dxx 127 4.915263 5 C px 281 -4.623752 11 C s 224 4.444285 9 C px 39 -4.314322 2 N s 145 -3.986265 5 C dzz 196 3.895267 8 C py 165 -3.662560 7 C s Vector 297 Occ=0.000000D+00 E= 1.821247D+00 MO Center= 3.5D-01, -2.1D-01, -2.9D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.920298 11 C s 310 -7.232023 12 N s 224 -5.812173 9 C px 253 5.722962 10 C px 195 -5.568989 8 C px 126 4.836738 5 C s 196 -4.741074 8 C py 39 -4.565148 2 N s 223 4.554539 9 C s 99 -4.391453 4 C py Vector 298 Occ=0.000000D+00 E= 1.826443D+00 MO Center= 8.0D-01, -2.2D-01, 1.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.224041 10 C s 165 -3.494227 7 C s 131 -3.288278 5 C px 126 -2.973294 5 C s 97 2.937812 4 C s 98 -2.841069 4 C px 282 -2.323659 11 C px 254 -2.147414 10 C py 41 -2.035076 2 N py 546 2.023575 23 H s Vector 299 Occ=0.000000D+00 E= 1.846255D+00 MO Center= -3.4D-01, 3.0D-01, -1.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.385131 9 C s 426 -7.998508 16 N s 195 -6.054451 8 C px 97 -5.829528 4 C s 225 -4.800796 9 C py 196 4.379491 8 C py 310 -4.337222 12 N s 126 3.850825 5 C s 428 3.794394 16 N py 397 3.473338 15 O s Vector 300 Occ=0.000000D+00 E= 1.857476D+00 MO Center= -1.1D+00, -5.8D-02, -1.1D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 15.136731 7 C s 126 -12.747136 5 C s 161 -7.465248 7 C s 223 6.040888 9 C s 182 -5.487301 7 C dyy 179 -4.842051 7 C dxx 122 4.772639 5 C s 102 4.208385 4 C px 168 4.122355 7 C pz 143 3.945948 5 C dyy Vector 301 Occ=0.000000D+00 E= 1.868431D+00 MO Center= -6.6D-01, 1.1D-01, -2.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.415160 10 C s 126 5.829390 5 C s 223 -5.541886 9 C s 225 5.013431 9 C py 97 3.709918 4 C s 281 -3.374010 11 C s 122 -3.267043 5 C s 196 -3.071151 8 C py 397 -2.927725 15 O s 140 -2.759757 5 C dxx Vector 302 Occ=0.000000D+00 E= 1.894902D+00 MO Center= 3.8D-01, -3.6D-01, 2.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.680535 9 C s 126 6.501961 5 C s 281 5.492837 11 C s 253 5.201516 10 C px 426 -4.465403 16 N s 196 4.320666 8 C py 310 -4.312545 12 N s 195 -4.151987 8 C px 311 4.015840 12 N px 428 3.805652 16 N py Vector 303 Occ=0.000000D+00 E= 1.919513D+00 MO Center= -1.1D+00, -3.8D-01, -7.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.935818 5 C s 223 9.385047 9 C s 194 -8.572470 8 C s 281 7.895602 11 C s 252 -7.271680 10 C s 253 5.804111 10 C px 165 -5.717285 7 C s 97 -5.425098 4 C s 225 -4.337807 9 C py 161 3.913015 7 C s Vector 304 Occ=0.000000D+00 E= 1.951289D+00 MO Center= -1.4D-02, -1.3D+00, -1.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 12.232716 10 C px 310 -10.655492 12 N s 194 -10.536546 8 C s 223 10.289232 9 C s 126 8.796262 5 C s 39 7.894193 2 N s 97 -7.887707 4 C s 99 7.669548 4 C py 225 -7.215831 9 C py 252 -6.019521 10 C s Vector 305 Occ=0.000000D+00 E= 1.968065D+00 MO Center= 4.4D-01, -1.6D-01, 1.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.820617 5 C s 165 -4.593906 7 C s 310 -4.598626 12 N s 122 -4.202459 5 C s 97 -4.118396 4 C s 43 4.089708 2 N s 140 -4.002311 5 C dxx 430 3.821590 16 N s 39 -3.502158 2 N s 130 -3.358559 5 C s Vector 306 Occ=0.000000D+00 E= 1.981853D+00 MO Center= -2.0D-01, 5.6D-01, 3.9D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 10.965267 16 N s 196 -9.874523 8 C py 252 6.904332 10 C s 195 6.329000 8 C px 223 -6.271558 9 C s 428 -6.051162 16 N py 427 4.493426 16 N px 39 -4.273004 2 N s 225 4.206999 9 C py 281 -3.749031 11 C s Vector 307 Occ=0.000000D+00 E= 2.001675D+00 MO Center= 1.5D+00, -5.4D-01, 5.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.504836 9 C s 426 -6.027698 16 N s 254 -5.742881 10 C py 39 -5.551966 2 N s 312 5.348505 12 N py 310 -4.712431 12 N s 195 -4.600438 8 C px 368 3.877264 14 O s 41 -3.294966 2 N py 98 -3.123084 4 C px Vector 308 Occ=0.000000D+00 E= 2.023588D+00 MO Center= 1.6D-01, 2.3D-02, 6.9D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -11.052359 16 N s 281 10.213190 11 C s 310 -9.060535 12 N s 253 6.384814 10 C px 126 -5.492697 5 C s 196 4.305995 8 C py 98 -4.280575 4 C px 430 3.907497 16 N s 225 -3.820376 9 C py 128 3.774098 5 C py Vector 309 Occ=0.000000D+00 E= 2.031775D+00 MO Center= 5.3D-01, -9.3D-01, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.517594 2 N s 281 -9.088431 11 C s 426 -8.470061 16 N s 223 8.425508 9 C s 254 -7.407849 10 C py 310 5.880397 12 N s 126 5.777897 5 C s 43 -5.354065 2 N s 225 -5.308563 9 C py 196 4.998828 8 C py Vector 310 Occ=0.000000D+00 E= 2.048773D+00 MO Center= -9.5D-01, -7.8D-01, -2.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.350118 2 N s 426 -8.778046 16 N s 281 8.135096 11 C s 98 -6.115264 4 C px 196 5.296189 8 C py 99 5.192605 4 C py 97 -4.992082 4 C s 282 -4.864190 11 C px 43 -4.677009 2 N s 40 4.177416 2 N px Vector 311 Occ=0.000000D+00 E= 2.056963D+00 MO Center= 2.1D-01, -3.3D-01, 1.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 14.927547 12 N s 39 -12.204207 2 N s 426 -10.357794 16 N s 253 -5.894109 10 C px 97 5.839365 4 C s 195 -5.246734 8 C px 43 4.923308 2 N s 428 4.382170 16 N py 311 -3.980354 12 N px 98 -3.809305 4 C px Vector 312 Occ=0.000000D+00 E= 2.065147D+00 MO Center= -2.0D-01, -1.4D-02, 1.9D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.192073 9 C s 39 12.739431 2 N s 195 -10.146185 8 C px 43 -6.576755 2 N s 99 6.053248 4 C py 310 -5.974103 12 N s 254 -5.616042 10 C py 194 -4.775722 8 C s 224 -4.722159 9 C px 169 -4.096691 7 C s Vector 313 Occ=0.000000D+00 E= 2.083197D+00 MO Center= -1.3D+00, 7.6D-01, -3.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 13.942878 16 N s 194 -9.366258 8 C s 281 9.170510 11 C s 128 8.605223 5 C py 98 -8.465683 4 C px 430 -5.886523 16 N s 282 -5.229577 11 C px 310 -4.531583 12 N s 100 -4.154929 4 C pz 253 4.097271 10 C px Vector 314 Occ=0.000000D+00 E= 2.091625D+00 MO Center= 2.1D-01, 2.2D-01, 1.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.184096 11 C s 254 7.568320 10 C py 310 7.348033 12 N s 98 -6.767464 4 C px 39 -5.269117 2 N s 283 5.061949 11 C py 97 -4.809293 4 C s 196 -4.665058 8 C py 223 -4.284368 9 C s 99 -4.184079 4 C py Vector 315 Occ=0.000000D+00 E= 2.109730D+00 MO Center= 2.4D-02, 9.3D-01, 2.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.342029 11 C s 98 -5.800158 4 C px 169 -5.053057 7 C s 195 -4.943457 8 C px 254 4.716852 10 C py 224 -4.512332 9 C px 196 -3.928584 8 C py 126 -3.894721 5 C s 97 -3.599654 4 C s 253 3.488511 10 C px Vector 316 Occ=0.000000D+00 E= 2.118644D+00 MO Center= -4.3D-01, 1.1D+00, 5.6D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 7.506897 5 C py 401 5.485238 15 O s 546 -5.350146 23 H s 97 5.285435 4 C s 254 -4.933439 10 C py 225 -4.544079 9 C py 196 4.374492 8 C py 194 -4.182035 8 C s 99 3.398819 4 C py 281 -3.317190 11 C s Vector 317 Occ=0.000000D+00 E= 2.143857D+00 MO Center= 3.8D-01, 8.3D-01, 3.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.311202 12 N s 196 4.376175 8 C py 225 -3.934329 9 C py 252 -3.935965 10 C s 129 3.846953 5 C pz 314 -3.545174 12 N s 39 3.273228 2 N s 130 2.969144 5 C s 430 -2.853215 16 N s 97 -2.765875 4 C s Vector 318 Occ=0.000000D+00 E= 2.151819D+00 MO Center= -4.8D-01, 5.0D-01, -9.9D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.870050 5 C s 310 10.148573 12 N s 196 8.496981 8 C py 169 7.442118 7 C s 99 -6.533025 4 C py 281 -6.089671 11 C s 223 -5.315361 9 C s 127 5.181336 5 C px 253 -5.011336 10 C px 426 -4.941454 16 N s Vector 319 Occ=0.000000D+00 E= 2.180947D+00 MO Center= 9.8D-01, -1.2D+00, 3.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.364502 10 C s 169 -3.311977 7 C s 98 3.241077 4 C px 298 2.695162 11 C dyy 126 2.519312 5 C s 194 -2.337841 8 C s 112 2.242524 4 C dxy 295 -2.227258 11 C dxx 269 2.145645 10 C dyy 267 -2.104126 10 C dxy Vector 320 Occ=0.000000D+00 E= 2.215805D+00 MO Center= 7.2D-01, 1.0D+00, 4.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.209135 11 C s 98 -3.631699 4 C px 282 -3.135155 11 C px 97 -2.978104 4 C s 310 -2.963246 12 N s 253 2.579095 10 C px 223 2.476248 9 C s 39 -2.384346 2 N s 254 -2.139639 10 C py 252 -1.754005 10 C s Vector 321 Occ=0.000000D+00 E= 2.221044D+00 MO Center= -6.7D-01, -2.1D+00, -2.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.058197 9 C s 195 -4.160044 8 C px 281 -4.022901 11 C s 426 -3.629120 16 N s 194 -3.535069 8 C s 254 -3.050188 10 C py 196 2.829284 8 C py 112 -2.532180 4 C dxy 225 -2.348064 9 C py 39 2.270892 2 N s Vector 322 Occ=0.000000D+00 E= 2.272577D+00 MO Center= 3.2D-01, -5.0D-01, 1.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.038340 11 C s 97 -5.307890 4 C s 535 5.075356 22 H s 296 4.999169 11 C dxy 39 -4.279821 2 N s 283 3.447176 11 C py 252 -3.407196 10 C s 298 -3.341832 11 C dyy 254 3.177643 10 C py 112 3.033922 4 C dxy Vector 323 Occ=0.000000D+00 E= 2.316472D+00 MO Center= -5.0D-01, 1.2D+00, 1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 16.089701 16 N s 126 -7.310226 5 C s 196 -6.753131 8 C py 401 -5.270410 15 O s 225 4.799708 9 C py 535 4.212184 22 H s 422 -3.902836 16 N s 546 3.726634 23 H s 266 3.517237 10 C dxx 296 3.482906 11 C dxy Vector 324 Occ=0.000000D+00 E= 2.331551D+00 MO Center= 7.2D-02, 2.0D-01, 2.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.213063 2 N s 310 3.201573 12 N s 238 -3.162763 9 C dxy 43 -2.623761 2 N s 169 -2.236581 7 C s 266 2.240524 10 C dxx 225 2.032004 9 C py 209 -1.991013 8 C dxy 240 -1.884709 9 C dyy 130 1.856516 5 C s Vector 325 Occ=0.000000D+00 E= 2.349521D+00 MO Center= 2.3D-01, 1.8D-01, 2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 5.653798 16 N s 39 -4.295552 2 N s 535 -4.314876 22 H s 225 3.824987 9 C py 196 -3.669207 8 C py 298 3.192306 11 C dyy 401 -3.055005 15 O s 43 -3.032076 2 N s 296 -2.985525 11 C dxy 252 2.839918 10 C s Vector 326 Occ=0.000000D+00 E= 2.362489D+00 MO Center= 3.7D-01, 1.2D+00, 4.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.794410 2 N s 310 -2.039569 12 N s 169 1.845719 7 C s 238 -1.730158 9 C dxy 209 -1.486089 8 C dxy 328 -1.454381 12 N dyz 97 1.403353 4 C s 430 1.298546 16 N s 130 -1.184635 5 C s 194 1.063720 8 C s Vector 327 Occ=0.000000D+00 E= 2.378662D+00 MO Center= -5.2D-01, -1.6D+00, -1.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.103526 7 C s 535 3.120200 22 H s 426 2.751356 16 N s 133 2.662084 5 C pz 43 2.622285 2 N s 130 -2.535257 5 C s 296 2.507092 11 C dxy 298 -2.339940 11 C dyy 266 2.018825 10 C dxx 112 1.944735 4 C dxy Vector 328 Occ=0.000000D+00 E= 2.422684D+00 MO Center= 1.1D+00, -8.1D-02, 4.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.717853 12 N s 281 -3.722346 11 C s 327 -3.260155 12 N dyy 324 -3.199552 12 N dxx 306 -2.825666 12 N s 314 2.691932 12 N s 253 -2.656648 10 C px 426 -2.486431 16 N s 43 -2.362577 2 N s 266 2.200737 10 C dxx Vector 329 Occ=0.000000D+00 E= 2.438488D+00 MO Center= 5.0D-01, -3.3D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.822642 2 N s 223 4.074730 9 C s 126 -2.672347 5 C s 310 -2.645136 12 N s 194 -2.614962 8 C s 99 2.366552 4 C py 53 -2.134449 2 N dxx 195 -1.883741 8 C px 430 1.779073 16 N s 254 -1.767184 10 C py Vector 330 Occ=0.000000D+00 E= 2.477282D+00 MO Center= -3.9D-01, 1.4D+00, 2.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 4.060246 17 O s 126 3.510460 5 C s 209 -3.111117 8 C dxy 223 3.066164 9 C s 238 -2.923763 9 C dxy 440 -2.543455 16 N dxx 211 2.522910 8 C dyy 43 -2.505367 2 N s 310 -2.486992 12 N s 399 -2.431775 15 O py Vector 331 Occ=0.000000D+00 E= 2.512588D+00 MO Center= 7.8D-01, 1.3D+00, 6.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 14.133383 15 O s 426 -7.328086 16 N s 225 -7.190041 9 C py 310 -5.336949 12 N s 196 5.251976 8 C py 398 -4.938099 15 O px 252 -4.881638 10 C s 240 -4.071316 9 C dyy 545 -3.808434 23 H s 430 3.469226 16 N s Vector 332 Occ=0.000000D+00 E= 2.561876D+00 MO Center= -6.4D-01, 1.2D+00, 5.0D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.175552 5 C s 455 -4.922913 17 O s 296 4.133243 11 C dxy 99 -3.882311 4 C py 194 -3.845427 8 C s 112 3.184394 4 C dxy 283 3.199006 11 C py 39 -3.148556 2 N s 238 -3.127779 9 C dxy 484 -3.108041 18 O s Vector 333 Occ=0.000000D+00 E= 2.598441D+00 MO Center= 5.4D-01, 1.7D-01, 3.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.802041 15 O s 225 -3.656539 9 C py 219 -2.911492 9 C s 252 -2.898077 10 C s 310 -2.909277 12 N s 368 2.898105 14 O s 545 -2.787590 23 H s 267 -2.537886 10 C dxy 430 2.504235 16 N s 398 -2.461603 15 O px Vector 334 Occ=0.000000D+00 E= 2.617291D+00 MO Center= 4.2D-01, 1.3D+00, 4.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 6.550075 9 C py 194 5.274397 8 C s 397 -5.183283 15 O s 223 -4.991399 9 C s 401 -4.645095 15 O s 195 4.164688 8 C px 455 4.149676 17 O s 430 4.105182 16 N s 399 3.899166 15 O py 252 3.712147 10 C s Vector 335 Occ=0.000000D+00 E= 2.634661D+00 MO Center= 6.2D-01, 4.7D-01, 4.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.680522 16 N s 455 6.385927 17 O s 339 -4.933902 13 O s 310 4.698110 12 N s 426 -3.792036 16 N s 428 -3.594976 16 N py 10 -3.479537 1 O s 39 3.275078 2 N s 43 -3.215733 2 N s 195 3.198866 8 C px Vector 336 Occ=0.000000D+00 E= 2.643505D+00 MO Center= -8.9D-01, -9.7D-01, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.395532 2 N s 43 -5.950908 2 N s 68 -5.976147 3 O s 169 -5.410400 7 C s 10 -4.879589 1 O s 97 -3.641036 4 C s 69 -2.921010 3 O px 130 2.782715 5 C s 282 -2.476016 11 C px 126 2.364919 5 C s Vector 337 Occ=0.000000D+00 E= 2.657422D+00 MO Center= 7.4D-01, 5.2D-01, 5.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 5.553857 14 O s 455 3.984459 17 O s 310 -3.927588 12 N s 484 -3.886678 18 O s 314 3.530293 12 N s 428 -3.507471 16 N py 195 3.198863 8 C px 427 -3.142064 16 N px 10 -3.016182 1 O s 370 2.865551 14 O py Vector 338 Occ=0.000000D+00 E= 2.665024D+00 MO Center= 6.9D-01, 1.7D-01, 2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.570066 13 O s 312 -5.468689 12 N py 68 -4.905314 3 O s 484 3.999419 18 O s 368 -3.878756 14 O s 128 -3.650378 5 C py 426 -3.237395 16 N s 40 -3.114837 2 N px 39 3.034527 2 N s 132 -2.855983 5 C py Vector 339 Occ=0.000000D+00 E= 2.692168D+00 MO Center= -4.4D-01, 7.3D-01, 9.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.587364 9 C s 484 7.531032 18 O s 195 -7.010811 8 C px 426 -5.665476 16 N s 427 5.330803 16 N px 368 5.267730 14 O s 169 5.196104 7 C s 254 -5.018827 10 C py 312 4.899508 12 N py 455 -4.458134 17 O s Vector 340 Occ=0.000000D+00 E= 2.698026D+00 MO Center= -3.2D-02, -2.1D+00, -5.3D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -8.071181 11 C s 10 7.894732 1 O s 68 -7.110886 3 O s 40 -6.884076 2 N px 98 6.372762 4 C px 312 5.169317 12 N py 339 -4.503673 13 O s 41 4.352138 2 N py 368 4.328729 14 O s 126 4.199586 5 C s Vector 341 Occ=0.000000D+00 E= 2.720773D+00 MO Center= -6.4D-01, 5.9D-01, -1.8D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.809576 8 C s 430 -7.265464 16 N s 126 -5.016735 5 C s 484 -4.524901 18 O s 97 4.190075 4 C s 296 3.969119 11 C dxy 459 3.872188 17 O s 546 -3.531833 23 H s 281 -3.480675 11 C s 314 3.374249 12 N s Vector 342 Occ=0.000000D+00 E= 2.790200D+00 MO Center= -8.6D-02, 1.1D+00, 6.7D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 -5.133869 9 C dxy 223 -5.097602 9 C s 281 -4.988459 11 C s 97 4.808504 4 C s 314 4.207046 12 N s 209 -4.055187 8 C dxy 257 -3.807658 10 C px 195 3.118305 8 C px 252 3.112432 10 C s 372 -3.029254 14 O s Vector 343 Occ=0.000000D+00 E= 2.807006D+00 MO Center= -5.7D-01, -2.0D+00, -1.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.918121 2 N s 281 -5.333032 11 C s 39 4.228736 2 N s 430 -3.799865 16 N s 72 -3.511298 3 O s 14 -3.053554 1 O s 98 2.873500 4 C px 128 -2.743843 5 C py 283 -2.676110 11 C py 112 2.454274 4 C dxy Vector 344 Occ=0.000000D+00 E= 2.838320D+00 MO Center= 1.8D+00, 1.3D-01, 6.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.016601 12 N s 310 5.523172 12 N s 430 -4.201118 16 N s 223 -3.984297 9 C s 97 3.897972 4 C s 426 -3.880458 16 N s 253 -3.548149 10 C px 282 3.438434 11 C px 372 -3.390132 14 O s 43 -3.130189 2 N s Vector 345 Occ=0.000000D+00 E= 2.859139D+00 MO Center= 6.9D-01, 6.5D-02, 2.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.880012 9 C s 97 -4.850408 4 C s 267 -4.228299 10 C dxy 169 -4.083945 7 C s 310 -3.549075 12 N s 314 -3.557956 12 N s 194 -3.398754 8 C s 219 -3.344224 9 C s 39 3.186839 2 N s 430 -3.157918 16 N s Vector 346 Occ=0.000000D+00 E= 2.903143D+00 MO Center= -3.4D-01, -1.2D-01, -2.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.093759 7 C s 43 5.720288 2 N s 130 -4.935714 5 C s 397 4.960266 15 O s 102 4.119503 4 C px 133 4.101623 5 C pz 39 4.026151 2 N s 281 -3.948143 11 C s 72 -3.805966 3 O s 225 -3.768837 9 C py Vector 347 Occ=0.000000D+00 E= 2.933117D+00 MO Center= -7.5D-01, 8.8D-01, -4.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.244058 5 C s 169 5.401206 7 C s 426 5.013883 16 N s 397 -4.431828 15 O s 430 3.752251 16 N s 133 3.376952 5 C pz 130 -3.103730 5 C s 223 -2.597007 9 C s 488 -2.606608 18 O s 545 2.575743 23 H s Vector 348 Occ=0.000000D+00 E= 2.951722D+00 MO Center= 1.1D-02, 2.1D-02, -2.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.283288 5 C s 224 4.457771 9 C px 169 -4.312274 7 C s 430 -4.016050 16 N s 281 -3.659447 11 C s 397 3.544603 15 O s 195 3.503523 8 C px 199 -3.200880 8 C px 97 -2.840691 4 C s 196 2.801492 8 C py Vector 349 Occ=0.000000D+00 E= 2.980122D+00 MO Center= -2.9D-01, -2.2D-01, -7.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.942797 5 C s 281 -6.939225 11 C s 194 -5.772628 8 C s 98 5.588029 4 C px 196 4.952559 8 C py 169 -3.786627 7 C s 282 3.625294 11 C px 430 -3.377639 16 N s 130 2.997015 5 C s 197 2.895748 8 C pz Vector 350 Occ=0.000000D+00 E= 3.016311D+00 MO Center= 1.7D-01, 1.5D-01, -2.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.848254 5 C s 223 -4.204311 9 C s 98 3.726044 4 C px 43 -3.195551 2 N s 195 3.104586 8 C px 397 3.023800 15 O s 281 -2.509729 11 C s 282 2.444281 11 C px 130 2.340966 5 C s 97 -2.313976 4 C s Vector 351 Occ=0.000000D+00 E= 3.027778D+00 MO Center= 2.2D-02, -2.4D-01, -4.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.303396 4 C s 281 -6.258073 11 C s 126 -5.673368 5 C s 252 4.490603 10 C s 253 -3.270662 10 C px 430 3.281901 16 N s 132 -3.121390 5 C py 310 2.882241 12 N s 223 -2.560226 9 C s 283 -2.512455 11 C py Vector 352 Occ=0.000000D+00 E= 3.041786D+00 MO Center= -2.8D-01, 1.1D+00, -6.7D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.812906 9 C s 546 -4.424656 23 H s 430 3.847112 16 N s 545 2.532100 23 H s 128 2.219225 5 C py 254 -2.169006 10 C py 99 2.131652 4 C py 310 -1.938859 12 N s 455 -1.861540 17 O s 488 -1.835388 18 O s Vector 353 Occ=0.000000D+00 E= 3.050636D+00 MO Center= 5.0D-02, 6.8D-01, 8.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.921888 11 C s 546 3.955808 23 H s 132 -3.252683 5 C py 283 3.186721 11 C py 254 3.074793 10 C py 39 -2.648221 2 N s 223 -2.438661 9 C s 432 -2.334567 16 N py 224 -2.316800 9 C px 545 -2.316525 23 H s Vector 354 Occ=0.000000D+00 E= 3.073694D+00 MO Center= -4.4D-01, 9.1D-03, -1.2D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.901280 7 C s 126 -7.129148 5 C s 194 5.336477 8 C s 281 5.111263 11 C s 130 -4.325576 5 C s 98 -3.752297 4 C px 43 3.485665 2 N s 515 3.401210 20 H s 430 3.177210 16 N s 122 3.105266 5 C s Vector 355 Occ=0.000000D+00 E= 3.141607D+00 MO Center= -1.3D-01, 1.9D-01, -1.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.028253 9 C s 281 4.262868 11 C s 252 -3.429543 10 C s 14 -3.247247 1 O s 97 -2.863799 4 C s 147 2.815744 6 H s 253 2.664085 10 C px 286 2.523114 11 C px 44 2.337162 2 N px 126 -2.222383 5 C s Vector 356 Occ=0.000000D+00 E= 3.162016D+00 MO Center= -2.4D-01, -3.0D-01, -3.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.010033 4 C s 281 -3.674760 11 C s 194 3.189956 8 C s 372 3.052881 14 O s 316 2.701688 12 N py 535 -2.482297 22 H s 147 -2.352071 6 H s 310 2.292054 12 N s 277 2.062289 11 C s 253 -2.045788 10 C px Vector 357 Occ=0.000000D+00 E= 3.185692D+00 MO Center= 6.6D-02, -1.1D-01, -1.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.042220 11 C s 316 -2.162843 12 N py 254 2.087260 10 C py 126 -1.914712 5 C s 252 -1.765856 10 C s 343 1.760303 13 O s 283 1.732056 11 C py 372 -1.625984 14 O s 515 -1.564500 20 H s 224 -1.549411 9 C px Vector 358 Occ=0.000000D+00 E= 3.209978D+00 MO Center= -4.4D-01, -1.3D-01, -4.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.060369 5 C s 97 -8.446505 4 C s 194 -7.369233 8 C s 252 -6.783471 10 C s 281 6.489732 11 C s 223 4.089714 9 C s 283 4.026768 11 C py 165 3.589746 7 C s 14 -3.499006 1 O s 99 -3.511662 4 C py Vector 359 Occ=0.000000D+00 E= 3.293371D+00 MO Center= -9.4D-01, -8.1D-03, -1.0D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.446373 11 C s 430 -4.188660 16 N s 147 -3.168936 6 H s 252 -3.148620 10 C s 455 -2.875505 17 O s 223 2.741328 9 C s 165 -2.616548 7 C s 127 -2.519834 5 C px 169 -2.532135 7 C s 199 -2.466365 8 C px Vector 360 Occ=0.000000D+00 E= 3.304708D+00 MO Center= -7.0D-01, 3.9D-01, -9.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.164189 16 N s 126 6.074128 5 C s 455 3.679293 17 O s 459 -3.548521 17 O s 488 -3.193229 18 O s 200 -3.117730 8 C py 165 -2.597194 7 C s 426 -2.394653 16 N s 196 2.362966 8 C py 97 -2.274285 4 C s Vector 361 Occ=0.000000D+00 E= 3.306692D+00 MO Center= -3.0D-01, -6.2D-01, -5.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.182506 2 N s 126 5.776647 5 C s 165 -4.091453 7 C s 72 -4.057399 3 O s 10 3.105184 1 O s 397 2.708088 15 O s 314 2.460796 12 N s 14 -2.433839 1 O s 287 -2.323941 11 C py 515 2.320448 20 H s Vector 362 Occ=0.000000D+00 E= 3.339878D+00 MO Center= -4.9D-01, 7.6D-01, -5.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.097335 16 N s 343 6.073758 13 O s 455 6.073918 17 O s 459 -5.985454 17 O s 126 4.983381 5 C s 314 -3.960897 12 N s 339 -3.504076 13 O s 316 -3.457404 12 N py 14 -2.934293 1 O s 43 2.440064 2 N s Vector 363 Occ=0.000000D+00 E= 3.343057D+00 MO Center= 4.2D-01, -8.4D-01, -1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.954119 2 N s 314 -8.489725 12 N s 14 -6.587557 1 O s 10 6.070479 1 O s 343 5.351744 13 O s 339 -4.464814 13 O s 368 -3.763996 14 O s 372 3.624522 14 O s 72 -3.019682 3 O s 257 2.873261 10 C px Vector 364 Occ=0.000000D+00 E= 3.373325D+00 MO Center= -2.8D-01, 1.8D-01, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.630489 3 O s 459 7.216177 17 O s 455 -6.532704 17 O s 68 -6.164261 3 O s 343 6.163839 13 O s 314 -5.717564 12 N s 430 -5.508543 16 N s 339 -4.872033 13 O s 43 -4.055219 2 N s 44 3.504824 2 N px Vector 365 Occ=0.000000D+00 E= 3.389873D+00 MO Center= -2.5D-01, -9.8D-01, -1.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.930769 1 O s 72 -8.650332 3 O s 44 -6.182854 2 N px 488 -6.190076 18 O s 10 -5.925012 1 O s 459 5.918844 17 O s 68 5.559990 3 O s 126 4.943201 5 C s 169 -4.845001 7 C s 45 4.038316 2 N py Vector 366 Occ=0.000000D+00 E= 3.394719D+00 MO Center= -1.1D+00, 2.9D-01, -3.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.227342 18 O s 72 -8.943068 3 O s 484 -8.306989 18 O s 68 6.955205 3 O s 430 -6.491854 16 N s 43 5.194108 2 N s 44 -5.219963 2 N px 431 4.972210 16 N px 397 -4.876323 15 O s 14 4.659040 1 O s Vector 367 Occ=0.000000D+00 E= 3.401053D+00 MO Center= 1.3D+00, 2.8D-01, 5.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 12.181751 13 O s 372 -9.752821 14 O s 316 -9.297730 12 N py 339 -8.961082 13 O s 488 8.269284 18 O s 368 6.431776 14 O s 14 6.320298 1 O s 459 -5.939941 17 O s 484 -5.957236 18 O s 10 -4.974841 1 O s Vector 368 Occ=0.000000D+00 E= 3.410283D+00 MO Center= 6.8D-01, -4.6D-01, 2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.346715 5 C s 372 9.091028 14 O s 368 -7.961630 14 O s 314 -7.256941 12 N s 484 -6.245736 18 O s 488 5.742293 18 O s 72 5.709916 3 O s 281 5.227106 11 C s 316 4.399147 12 N py 196 4.272524 8 C py Vector 369 Occ=0.000000D+00 E= 3.418091D+00 MO Center= -1.8D-01, -3.3D-01, -1.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.815894 17 O s 455 -5.801162 17 O s 430 -5.717764 16 N s 343 5.247582 13 O s 316 -4.952859 12 N py 372 -4.969459 14 O s 72 -4.922961 3 O s 68 4.129252 3 O s 488 -4.098744 18 O s 169 -4.042484 7 C s Vector 370 Occ=0.000000D+00 E= 3.440821D+00 MO Center= 2.7D-01, 4.8D-01, 5.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.424672 9 C s 343 3.994616 13 O s 314 -3.860945 12 N s 397 3.650295 15 O s 459 3.499542 17 O s 225 -3.330034 9 C py 339 -3.227924 13 O s 196 2.890318 8 C py 426 -2.803302 16 N s 126 -2.701991 5 C s Vector 371 Occ=0.000000D+00 E= 3.445048D+00 MO Center= 2.3D-01, -8.4D-01, 7.6D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.373728 1 O s 281 6.088041 11 C s 43 -5.920046 2 N s 10 -5.792048 1 O s 372 5.782150 14 O s 314 -4.870250 12 N s 103 -3.952762 4 C py 97 -3.599047 4 C s 368 -3.596545 14 O s 316 3.375551 12 N py Vector 372 Occ=0.000000D+00 E= 3.470678D+00 MO Center= 2.7D-01, 3.0D-01, 9.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 10.036511 15 O s 194 -8.073899 8 C s 281 5.521694 11 C s 225 -5.385973 9 C py 252 -5.390130 10 C s 430 4.776073 16 N s 223 4.696720 9 C s 43 -4.168822 2 N s 196 3.999872 8 C py 459 -3.980075 17 O s Vector 373 Occ=0.000000D+00 E= 3.483143D+00 MO Center= 6.6D-01, -5.7D-02, 1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.789130 5 C s 314 5.424266 12 N s 252 -5.058314 10 C s 459 -4.591099 17 O s 343 -4.454632 13 O s 196 4.376695 8 C py 194 -3.901533 8 C s 397 3.795536 15 O s 455 3.643815 17 O s 484 -3.457377 18 O s Vector 374 Occ=0.000000D+00 E= 3.504578D+00 MO Center= -2.9D-01, -4.3D-01, -4.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.977067 4 C s 281 -6.497833 11 C s 252 5.810189 10 C s 283 -4.745612 11 C py 430 -4.718555 16 N s 99 4.478136 4 C py 254 -3.467516 10 C py 43 -3.409732 2 N s 397 -2.985904 15 O s 253 -2.888625 10 C px Vector 375 Occ=0.000000D+00 E= 3.510392D+00 MO Center= -1.4D-01, 7.0D-02, -1.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.461963 16 N s 372 3.934520 14 O s 43 -3.882924 2 N s 488 -3.564526 18 O s 397 -3.504110 15 O s 14 3.375227 1 O s 223 -3.313158 9 C s 195 3.230542 8 C px 200 -3.142638 8 C py 224 2.961030 9 C px Vector 376 Occ=0.000000D+00 E= 3.539120D+00 MO Center= -1.7D-01, -9.6D-03, -3.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.285759 5 C s 165 -8.256365 7 C s 169 -7.989023 7 C s 281 -6.409371 11 C s 223 -4.173826 9 C s 130 3.965979 5 C s 133 -2.954158 5 C pz 168 -2.756436 7 C pz 430 -2.487375 16 N s 194 2.440612 8 C s Vector 377 Occ=0.000000D+00 E= 3.563549D+00 MO Center= -4.2D-01, 1.9D-02, -3.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.286749 2 N s 169 5.789961 7 C s 281 -5.617454 11 C s 126 -5.508545 5 C s 165 4.785657 7 C s 223 3.778994 9 C s 130 -3.021689 5 C s 283 -2.887921 11 C py 314 2.751228 12 N s 102 2.651698 4 C px Vector 378 Occ=0.000000D+00 E= 3.584835D+00 MO Center= -1.6D-01, 8.8D-02, -4.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -6.442876 7 C s 126 6.113881 5 C s 165 -5.537513 7 C s 194 -4.948574 8 C s 223 4.658025 9 C s 397 3.780279 15 O s 97 -3.253681 4 C s 225 -3.227433 9 C py 253 2.847887 10 C px 314 -2.763644 12 N s Vector 379 Occ=0.000000D+00 E= 3.607199D+00 MO Center= -3.1D-02, -3.2D-01, -1.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.029637 5 C s 252 -11.164453 10 C s 97 -7.883113 4 C s 169 -6.713009 7 C s 281 5.522285 11 C s 253 4.900286 10 C px 225 -4.851629 9 C py 283 4.734645 11 C py 430 -4.340922 16 N s 196 3.983621 8 C py Vector 380 Occ=0.000000D+00 E= 3.630121D+00 MO Center= 1.1D-01, -2.0D-01, -2.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.925614 5 C s 252 -5.749556 10 C s 169 -4.935877 7 C s 430 -3.889866 16 N s 196 3.603268 8 C py 43 -3.417272 2 N s 314 3.162046 12 N s 127 2.735968 5 C px 130 2.572100 5 C s 99 -2.455565 4 C py Vector 381 Occ=0.000000D+00 E= 3.642417D+00 MO Center= 2.0D-01, -4.0D-02, -1.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -3.538801 8 C s 128 3.307997 5 C py 430 2.544636 16 N s 97 2.514059 4 C s 126 -2.435822 5 C s 99 2.079759 4 C py 98 -1.943772 4 C px 252 1.791525 10 C s 459 -1.483812 17 O s 127 -1.428364 5 C px Vector 382 Occ=0.000000D+00 E= 3.663209D+00 MO Center= 4.0D-02, 3.1D-01, -1.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.708073 9 C s 97 -4.277642 4 C s 314 -4.146010 12 N s 127 3.874225 5 C px 195 -3.137471 8 C px 257 2.562144 10 C px 147 2.499416 6 H s 169 2.508528 7 C s 39 -2.456863 2 N s 430 -2.463939 16 N s Vector 383 Occ=0.000000D+00 E= 3.670965D+00 MO Center= -1.4D-01, 3.3D-01, -1.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.224212 12 N s 281 3.000735 11 C s 426 -2.728094 16 N s 97 -2.646928 4 C s 430 2.653186 16 N s 98 -2.493837 4 C px 397 -2.399841 15 O s 194 -2.335229 8 C s 126 2.151305 5 C s 127 2.034348 5 C px Vector 384 Occ=0.000000D+00 E= 3.677875D+00 MO Center= 1.4D-01, 1.6D-02, -1.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.295568 7 C s 97 -4.510675 4 C s 169 3.959639 7 C s 129 2.771236 5 C pz 43 2.733047 2 N s 195 2.278864 8 C px 14 -2.203289 1 O s 168 2.142191 7 C pz 99 -2.014164 4 C py 10 1.980693 1 O s Vector 385 Occ=0.000000D+00 E= 3.697917D+00 MO Center= -3.8D-02, -3.0D-01, -2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -6.268775 10 C s 126 5.751349 5 C s 165 5.065016 7 C s 281 4.479121 11 C s 169 3.495330 7 C s 129 3.456017 5 C pz 194 -3.268341 8 C s 14 3.012803 1 O s 253 2.630104 10 C px 127 2.429070 5 C px Vector 386 Occ=0.000000D+00 E= 3.700829D+00 MO Center= -5.4D-01, -1.8D-01, -9.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 4.236816 7 C s 169 4.068824 7 C s 252 3.882503 10 C s 314 -3.826255 12 N s 39 3.176309 2 N s 126 -2.988509 5 C s 99 2.885161 4 C py 283 -2.672358 11 C py 43 2.601551 2 N s 254 -2.495773 10 C py Vector 387 Occ=0.000000D+00 E= 3.716084D+00 MO Center= 1.8D-01, 1.4D-01, -2.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.711766 10 C s 126 3.665149 5 C s 194 -2.995833 8 C s 225 -2.256477 9 C py 253 2.205628 10 C px 515 1.931913 20 H s 397 1.898963 15 O s 98 1.743968 4 C px 162 -1.662577 7 C px 147 -1.589311 6 H s Vector 388 Occ=0.000000D+00 E= 3.724125D+00 MO Center= -4.8D-01, -1.5D-01, -8.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.366733 4 C s 165 -3.623695 7 C s 426 -2.849590 16 N s 194 2.671813 8 C s 223 -2.606273 9 C s 430 -2.591601 16 N s 282 2.363571 11 C px 169 -2.339729 7 C s 129 -2.156943 5 C pz 195 -2.131808 8 C px Vector 389 Occ=0.000000D+00 E= 3.734494D+00 MO Center= 2.6D-03, -1.8D-01, -2.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -3.173983 9 C s 194 -2.979290 8 C s 127 2.929625 5 C px 430 2.836316 16 N s 169 2.502390 7 C s 254 2.469946 10 C py 147 2.323563 6 H s 282 2.121574 11 C px 126 2.037734 5 C s 252 2.038290 10 C s Vector 390 Occ=0.000000D+00 E= 3.778813D+00 MO Center= -4.2D-01, -1.0D-02, -5.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.342827 10 C s 254 -3.161664 10 C py 283 -2.947901 11 C py 314 -2.235687 12 N s 281 -2.176564 11 C s 282 -2.161721 11 C px 99 2.025764 4 C py 257 1.911609 10 C px 196 1.895994 8 C py 39 1.773151 2 N s Vector 391 Occ=0.000000D+00 E= 3.784915D+00 MO Center= -9.2D-01, -1.5D-02, -1.4D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 3.626027 5 C px 430 2.823650 16 N s 166 -2.719733 7 C px 43 2.558138 2 N s 488 -2.408542 18 O s 515 1.844709 20 H s 484 1.799581 18 O s 147 1.748033 6 H s 72 -1.694127 3 O s 148 1.672147 6 H s Vector 392 Occ=0.000000D+00 E= 3.795880D+00 MO Center= -6.4D-01, -3.1D-01, -1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 4.148787 5 C py 126 2.747700 5 C s 195 2.026855 8 C px 167 -2.005015 7 C py 180 1.946345 7 C dxy 196 1.845116 8 C py 223 -1.669496 9 C s 484 -1.659946 18 O s 43 -1.476006 2 N s 281 1.423524 11 C s Vector 393 Occ=0.000000D+00 E= 3.816461D+00 MO Center= -3.5D-01, 2.5D-01, -3.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 5.356603 8 C px 98 -4.179750 4 C px 281 3.824332 11 C s 224 3.417277 9 C px 194 3.327257 8 C s 223 -3.236933 9 C s 282 -3.123579 11 C px 97 -2.911762 4 C s 430 -2.904809 16 N s 197 2.731731 8 C pz Vector 394 Occ=0.000000D+00 E= 3.826855D+00 MO Center= -2.0D-01, -4.7D-01, -2.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.186167 9 C s 252 -6.016085 10 C s 194 -4.790092 8 C s 97 3.450171 4 C s 225 -3.406951 9 C py 196 3.132689 8 C py 397 3.079110 15 O s 253 2.908194 10 C px 128 2.549348 5 C py 195 -2.442464 8 C px Vector 395 Occ=0.000000D+00 E= 3.830819D+00 MO Center= -5.3D-01, 3.2D-02, -6.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 6.231510 5 C py 97 4.367723 4 C s 126 -3.778349 5 C s 98 -3.728350 4 C px 223 -3.349353 9 C s 99 3.295569 4 C py 430 3.022333 16 N s 196 2.936600 8 C py 283 -2.908026 11 C py 252 2.879950 10 C s Vector 396 Occ=0.000000D+00 E= 3.861170D+00 MO Center= -3.7D-01, -3.6D-01, -3.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.571108 4 C s 126 -5.236742 5 C s 99 3.002686 4 C py 535 -2.909415 22 H s 129 -2.333963 5 C pz 128 2.221930 5 C py 525 2.144677 21 H s 147 1.996650 6 H s 225 1.895765 9 C py 277 1.905030 11 C s Vector 397 Occ=0.000000D+00 E= 3.883236D+00 MO Center= -3.3D-01, 9.5D-03, -6.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.722207 9 C s 194 -6.251271 8 C s 126 4.951018 5 C s 252 -4.450879 10 C s 281 -3.722385 11 C s 254 -3.108324 10 C py 225 -3.027429 9 C py 253 2.334152 10 C px 296 -2.312033 11 C dxy 505 -2.310715 19 H s Vector 398 Occ=0.000000D+00 E= 3.896985D+00 MO Center= -4.6D-01, -3.7D-01, -3.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.731197 5 C s 252 -5.843516 10 C s 194 -4.406050 8 C s 281 3.632784 11 C s 97 -2.956411 4 C s 196 2.730875 8 C py 223 2.709680 9 C s 225 -2.711041 9 C py 122 -2.308875 5 C s 430 -1.955340 16 N s Vector 399 Occ=0.000000D+00 E= 3.916105D+00 MO Center= -6.2D-01, 2.0D-01, -2.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.966109 7 C s 194 7.760551 8 C s 126 -6.395871 5 C s 223 -5.507248 9 C s 97 4.223328 4 C s 133 4.128512 5 C pz 130 -3.631980 5 C s 129 -2.792653 5 C pz 147 2.317955 6 H s 98 -2.260900 4 C px Vector 400 Occ=0.000000D+00 E= 3.923557D+00 MO Center= 1.1D-01, 3.7D-01, 4.1D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.102674 5 C s 97 -6.404574 4 C s 169 -5.849927 7 C s 194 -5.424173 8 C s 397 -4.144849 15 O s 130 3.140087 5 C s 225 3.097914 9 C py 133 -2.706350 5 C pz 99 -2.675420 4 C py 200 -2.492329 8 C py Vector 401 Occ=0.000000D+00 E= 3.941583D+00 MO Center= -5.4D-01, 2.5D-01, -8.5D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.181985 7 C s 195 -2.719051 8 C px 97 2.490445 4 C s 223 2.081595 9 C s 426 -2.054435 16 N s 430 2.036163 16 N s 201 1.890566 8 C pz 103 -1.840543 4 C py 224 -1.721173 9 C px 488 -1.680185 18 O s Vector 402 Occ=0.000000D+00 E= 3.969800D+00 MO Center= 2.1D-01, 1.3D+00, 3.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 -1.669475 10 C dxy 97 1.639498 4 C s 225 1.641950 9 C py 257 -1.562480 10 C px 112 -1.469122 4 C dxy 287 1.427044 11 C py 296 -1.263557 11 C dxy 122 -1.229189 5 C s 314 1.234398 12 N s 426 1.181562 16 N s Vector 403 Occ=0.000000D+00 E= 3.981241D+00 MO Center= 3.1D-01, 3.2D-01, 1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.858842 5 C s 252 -8.508765 10 C s 97 -8.189054 4 C s 194 -8.013436 8 C s 223 7.160211 9 C s 225 -6.921185 9 C py 281 6.410785 11 C s 169 -5.828715 7 C s 397 4.893011 15 O s 253 4.503279 10 C px Vector 404 Occ=0.000000D+00 E= 3.991441D+00 MO Center= 4.3D-02, -9.5D-03, -1.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.653021 9 C s 194 -6.766639 8 C s 126 5.852146 5 C s 97 -5.593321 4 C s 252 -5.468279 10 C s 281 3.265406 11 C s 169 -3.139148 7 C s 195 -2.603728 8 C px 283 2.612836 11 C py 133 -2.460755 5 C pz Vector 405 Occ=0.000000D+00 E= 4.000965D+00 MO Center= -4.2D-01, 4.6D-02, -4.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.532202 4 C s 126 -4.410394 5 C s 122 2.314772 5 C s 169 2.318509 7 C s 145 2.146702 5 C dzz 269 -2.139606 10 C dyy 238 -2.012061 9 C dxy 194 1.910513 8 C s 282 1.716630 11 C px 546 -1.606492 23 H s Vector 406 Occ=0.000000D+00 E= 4.015093D+00 MO Center= -1.1D+00, -1.5D-02, -2.3D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.475233 11 C s 132 3.356398 5 C py 195 2.554330 8 C px 39 -2.246160 2 N s 426 2.235750 16 N s 430 -2.169611 16 N s 98 -2.149256 4 C px 128 2.044687 5 C py 223 -2.046267 9 C s 43 1.669558 2 N s Vector 407 Occ=0.000000D+00 E= 4.030160D+00 MO Center= -3.1D-01, 2.9D-01, -4.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.680903 8 C s 126 -5.645128 5 C s 223 -5.617048 9 C s 252 4.646940 10 C s 128 -3.321661 5 C py 296 2.524475 11 C dxy 112 2.388021 4 C dxy 254 2.383712 10 C py 144 -2.362115 5 C dyz 269 -2.035732 10 C dyy Vector 408 Occ=0.000000D+00 E= 4.078594D+00 MO Center= -5.3D-01, -1.6D-01, -7.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.208728 7 C s 194 -3.081463 8 C s 169 -2.775417 7 C s 147 -2.694492 6 H s 269 -2.363658 10 C dyy 397 2.256273 15 O s 238 -2.157921 9 C dxy 142 -2.047370 5 C dxz 296 2.005875 11 C dxy 122 1.868749 5 C s Vector 409 Occ=0.000000D+00 E= 4.083981D+00 MO Center= -2.4D-01, -7.3D-02, -2.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.098529 11 C s 238 3.514586 9 C dxy 252 -3.022815 10 C s 112 2.841685 4 C dxy 296 2.731781 11 C dxy 97 -2.581829 4 C s 196 2.496545 8 C py 427 -2.370676 16 N px 209 2.283562 8 C dxy 10 -2.229376 1 O s Vector 410 Occ=0.000000D+00 E= 4.114075D+00 MO Center= 6.0D-01, -1.2D+00, 5.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.373228 7 C s 169 2.522834 7 C s 281 2.249133 11 C s 194 -2.111415 8 C s 254 2.027496 10 C py 130 -1.800886 5 C s 97 -1.599059 4 C s 267 1.508410 10 C dxy 133 1.481210 5 C pz 99 -1.472367 4 C py Vector 411 Occ=0.000000D+00 E= 4.142171D+00 MO Center= 3.7D-01, -2.9D-01, 6.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.189815 10 C s 238 -2.765636 9 C dxy 281 -2.470615 11 C s 169 -2.134265 7 C s 254 -2.080695 10 C py 241 -1.908838 9 C dyz 397 1.739095 15 O s 93 1.564107 4 C s 111 1.557135 4 C dxx 194 1.551812 8 C s Vector 412 Occ=0.000000D+00 E= 4.159215D+00 MO Center= -8.9D-01, -5.2D-02, -1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.379486 11 C s 97 -4.252867 4 C s 223 -4.111093 9 C s 194 2.397600 8 C s 128 2.330812 5 C py 98 -2.296564 4 C px 277 -2.044763 11 C s 535 2.043430 22 H s 169 -1.897003 7 C s 144 1.886634 5 C dyz Vector 413 Occ=0.000000D+00 E= 4.171321D+00 MO Center= -5.3D-01, -3.1D-01, -8.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 3.157760 10 C py 281 3.148331 11 C s 296 2.539168 11 C dxy 535 2.529785 22 H s 194 -2.181852 8 C s 169 -2.101544 7 C s 224 -2.007971 9 C px 223 -1.912309 9 C s 93 -1.672431 4 C s 195 -1.635349 8 C px Vector 414 Occ=0.000000D+00 E= 4.212786D+00 MO Center= -3.3D-01, 5.7D-03, -5.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.467917 5 C s 223 -6.668639 9 C s 195 4.719622 8 C px 194 4.359449 8 C s 224 4.321687 9 C px 277 -3.572302 11 C s 269 3.527174 10 C dyy 93 3.324891 4 C s 98 3.216420 4 C px 295 -3.139631 11 C dxx Vector 415 Occ=0.000000D+00 E= 4.244237D+00 MO Center= -3.8D-01, -2.3D-01, -8.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 4.030354 22 H s 223 3.576360 9 C s 298 -3.329189 11 C dyy 281 3.278123 11 C s 194 -3.236952 8 C s 277 -3.137696 11 C s 252 -2.870109 10 C s 296 2.593488 11 C dxy 219 -2.179675 9 C s 126 1.997957 5 C s Vector 416 Occ=0.000000D+00 E= 4.246172D+00 MO Center= -2.2D-01, 3.5D-02, -7.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.716527 11 C s 252 -7.197602 10 C s 223 7.149393 9 C s 126 -4.833490 5 C s 97 -3.752237 4 C s 277 -3.670985 11 C s 269 2.983561 10 C dyy 98 -2.767249 4 C px 282 -2.692064 11 C px 295 -2.500870 11 C dxx Vector 417 Occ=0.000000D+00 E= 4.276693D+00 MO Center= -2.7D-01, -1.2D-01, -1.1D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.574715 11 C s 426 -1.858207 16 N s 252 -1.639976 10 C s 266 1.570085 10 C dxx 223 -1.475541 9 C s 208 -1.400456 8 C dxx 128 1.321946 5 C py 167 -1.325922 7 C py 194 1.319583 8 C s 126 1.272755 5 C s Vector 418 Occ=0.000000D+00 E= 4.288528D+00 MO Center= -1.2D+00, -1.2D-01, -2.0D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.605133 5 C s 252 -3.201314 10 C s 97 -3.081986 4 C s 430 2.747312 16 N s 165 2.593872 7 C s 169 2.226543 7 C s 296 -2.009841 11 C dxy 196 1.962268 8 C py 130 -1.811539 5 C s 166 1.770464 7 C px Vector 419 Occ=0.000000D+00 E= 4.296384D+00 MO Center= -5.2D-01, 2.1D-02, -1.0D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 3.851584 22 H s 252 3.008511 10 C s 298 -3.009870 11 C dyy 209 2.811580 8 C dxy 169 2.726309 7 C s 296 2.656812 11 C dxy 127 -2.514542 5 C px 128 -2.410677 5 C py 97 2.279163 4 C s 190 2.179193 8 C s Vector 420 Occ=0.000000D+00 E= 4.307969D+00 MO Center= -3.7D-01, -2.8D-02, -1.0D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.819762 10 C s 194 -3.090255 8 C s 535 1.942532 22 H s 209 -1.811345 8 C dxy 296 1.637472 11 C dxy 248 -1.527825 10 C s 112 1.480887 4 C dxy 97 1.391821 4 C s 169 1.358412 7 C s 397 1.342362 15 O s Vector 421 Occ=0.000000D+00 E= 4.343939D+00 MO Center= -2.0D-01, -2.3D-01, -2.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -5.709217 11 C s 97 5.351518 4 C s 223 3.972290 9 C s 252 -2.561219 10 C s 194 -2.347870 8 C s 426 2.085009 16 N s 248 1.955225 10 C s 98 1.865960 4 C px 401 -1.870299 15 O s 296 -1.859210 11 C dxy Vector 422 Occ=0.000000D+00 E= 4.359637D+00 MO Center= -6.6D-01, 8.0D-03, -4.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 11.024509 10 C s 223 -8.047324 9 C s 194 7.881536 8 C s 126 -7.766388 5 C s 281 -7.689901 11 C s 97 6.717046 4 C s 99 3.644827 4 C py 196 -3.546299 8 C py 225 3.563628 9 C py 127 -3.359121 5 C px Vector 423 Occ=0.000000D+00 E= 4.382177D+00 MO Center= 3.9D-01, 1.2D+00, 2.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 4.397203 23 H s 401 -3.321224 15 O s 224 2.894481 9 C px 254 -2.778742 10 C py 459 -2.204584 17 O s 397 -1.859020 15 O s 238 1.839571 9 C dxy 252 -1.727927 10 C s 282 -1.677048 11 C px 343 -1.522653 13 O s Vector 424 Occ=0.000000D+00 E= 4.397902D+00 MO Center= -2.8D-01, 2.4D-01, 5.8D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -2.954105 10 C s 194 2.725627 8 C s 128 -2.293908 5 C py 266 -1.519403 10 C dxx 169 -1.497463 7 C s 240 1.441279 9 C dyy 316 -1.441653 12 N py 238 1.339247 9 C dxy 14 1.281338 1 O s 459 -1.260867 17 O s Vector 425 Occ=0.000000D+00 E= 4.432733D+00 MO Center= -7.6D-01, 1.4D-01, -1.3D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.419892 5 C s 97 7.665397 4 C s 281 -3.760639 11 C s 99 3.515709 4 C py 165 -3.496755 7 C s 127 -3.265958 5 C px 194 2.923322 8 C s 169 -2.908111 7 C s 546 2.798822 23 H s 252 2.549060 10 C s Vector 426 Occ=0.000000D+00 E= 4.450256D+00 MO Center= -1.2D-01, 7.9D-01, -1.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.226207 11 C s 252 -4.112740 10 C s 223 3.840857 9 C s 97 -3.778519 4 C s 269 -2.867386 10 C dyy 129 2.618386 5 C pz 194 -2.364087 8 C s 237 2.303484 9 C dxx 296 1.731736 11 C dxy 225 -1.684544 9 C py Vector 427 Occ=0.000000D+00 E= 4.458760D+00 MO Center= -9.8D-01, 6.1D-01, -3.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.609976 8 C s 223 -5.958625 9 C s 128 -5.339422 5 C py 97 -3.928344 4 C s 196 -3.645826 8 C py 225 3.340709 9 C py 252 2.502524 10 C s 99 -2.400719 4 C py 397 -2.391497 15 O s 224 2.111854 9 C px Vector 428 Occ=0.000000D+00 E= 4.525809D+00 MO Center= -1.3D+00, 3.4D-01, -3.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.361625 5 C s 97 -7.091686 4 C s 194 -6.253659 8 C s 252 -5.406175 10 C s 196 5.034093 8 C py 223 4.507561 9 C s 129 4.464134 5 C pz 127 3.651710 5 C px 122 -3.613255 5 C s 99 -3.534073 4 C py Vector 429 Occ=0.000000D+00 E= 4.563423D+00 MO Center= -5.5D-01, -2.2D-02, -1.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.715377 8 C s 224 4.117770 9 C px 254 -3.578141 10 C py 126 -3.508063 5 C s 223 -3.349277 9 C s 98 -3.150952 4 C px 128 3.051759 5 C py 238 -2.979170 9 C dxy 195 2.567679 8 C px 283 -2.579781 11 C py Vector 430 Occ=0.000000D+00 E= 4.586512D+00 MO Center= 1.1D+00, -4.9D-01, 3.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.412099 5 C s 225 -3.975215 9 C py 196 3.285337 8 C py 281 -2.942239 11 C s 316 -2.768746 12 N py 224 2.753152 9 C px 254 -2.749553 10 C py 267 2.726005 10 C dxy 372 -2.226801 14 O s 343 2.170221 13 O s Vector 431 Occ=0.000000D+00 E= 4.615165D+00 MO Center= 4.5D-02, -1.2D-01, -5.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.934522 4 C s 252 -3.791265 10 C s 254 3.076541 10 C py 282 2.802304 11 C px 238 2.709328 9 C dxy 283 2.522673 11 C py 126 2.427884 5 C s 269 2.396365 10 C dyy 98 2.289737 4 C px 224 -2.293923 9 C px Vector 432 Occ=0.000000D+00 E= 4.651091D+00 MO Center= 2.5D-01, -6.2D-01, 1.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 5.077285 11 C px 254 4.899422 10 C py 223 -3.992052 9 C s 97 3.492285 4 C s 112 3.102375 4 C dxy 98 2.984138 4 C px 283 2.871315 11 C py 238 -2.690535 9 C dxy 99 -2.648261 4 C py 397 2.457217 15 O s Vector 433 Occ=0.000000D+00 E= 4.712796D+00 MO Center= -2.2D-01, -7.1D-02, -2.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.401844 5 C s 281 7.558826 11 C s 194 -5.488978 8 C s 296 -5.047810 11 C dxy 252 -4.866002 10 C s 97 -4.414701 4 C s 209 3.186357 8 C dxy 122 -3.037261 5 C s 397 3.046716 15 O s 269 3.011320 10 C dyy Vector 434 Occ=0.000000D+00 E= 4.815405D+00 MO Center= -1.0D+00, -6.0D-01, -1.0D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.870299 5 C s 194 -3.327837 8 C s 97 -3.272333 4 C s 223 2.568397 9 C s 122 -2.469161 5 C s 238 2.337305 9 C dxy 281 2.248152 11 C s 169 2.213393 7 C s 209 2.220599 8 C dxy 269 2.144490 10 C dyy Vector 435 Occ=0.000000D+00 E= 4.844188D+00 MO Center= 7.6D-01, -1.4D-01, 9.2D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.785972 5 C s 535 3.883174 22 H s 298 -2.921009 11 C dyy 266 2.878557 10 C dxx 248 2.607116 10 C s 281 -2.366349 11 C s 430 2.304202 16 N s 296 2.230372 11 C dxy 277 -2.199962 11 C s 426 -2.081002 16 N s Vector 436 Occ=0.000000D+00 E= 4.877684D+00 MO Center= -1.2D+00, 1.4D-01, -2.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.023678 16 N s 126 -2.313708 5 C s 39 -1.989335 2 N s 296 1.913812 11 C dxy 114 1.854453 4 C dyy 535 1.834458 22 H s 97 1.821596 4 C s 112 1.788471 4 C dxy 211 -1.762661 8 C dyy 190 -1.664144 8 C s Vector 437 Occ=0.000000D+00 E= 4.933621D+00 MO Center= 7.3D-01, -1.2D-01, 1.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.216647 12 N s 426 -3.420368 16 N s 39 -2.070573 2 N s 112 1.776674 4 C dxy 269 -1.774125 10 C dyy 196 1.655897 8 C py 97 1.627353 4 C s 296 1.634616 11 C dxy 194 1.615749 8 C s 252 -1.610382 10 C s Vector 438 Occ=0.000000D+00 E= 4.969205D+00 MO Center= 1.4D+00, -4.5D-02, 5.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 1.600174 8 C px 97 1.546676 4 C s 322 1.517795 12 N dyz 328 -1.474541 12 N dyz 224 1.337538 9 C px 223 -1.298104 9 C s 426 1.187499 16 N s 281 -1.120003 11 C s 310 1.106496 12 N s 253 -1.085202 10 C px Vector 439 Occ=0.000000D+00 E= 4.985311D+00 MO Center= 5.5D-01, -8.9D-01, 2.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.512713 5 C s 281 -1.931472 11 C s 254 -1.162736 10 C py 320 1.065154 12 N dxz 196 0.935970 8 C py 98 0.926123 4 C px 194 -0.910871 8 C s 326 -0.888203 12 N dxz 49 -0.865792 2 N dxz 55 0.846990 2 N dxz Vector 440 Occ=0.000000D+00 E= 4.997645D+00 MO Center= 9.4D-01, -1.0D+00, 3.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 2.042792 7 C s 281 -1.667900 11 C s 130 -1.248220 5 C s 320 1.142371 12 N dxz 223 1.106951 9 C s 326 -1.073208 12 N dxz 254 -0.969374 10 C py 224 0.939618 9 C px 43 0.861388 2 N s 133 0.788459 5 C pz Vector 441 Occ=0.000000D+00 E= 5.013714D+00 MO Center= -4.4D-01, 1.0D+00, 7.5D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.419365 5 C s 310 1.310526 12 N s 281 -1.300496 11 C s 436 -1.114279 16 N dxz 39 1.096695 2 N s 194 1.073711 8 C s 196 1.065599 8 C py 442 1.051602 16 N dxz 426 -1.030412 16 N s 98 0.999941 4 C px Vector 442 Occ=0.000000D+00 E= 5.015857D+00 MO Center= -8.4D-01, -1.9D+00, -3.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.591140 2 N dyz 57 -1.461478 2 N dyz 97 -1.451224 4 C s 223 -1.020841 9 C s 126 1.009374 5 C s 113 -0.965242 4 C dxz 525 -0.838731 21 H s 54 0.782778 2 N dxy 48 -0.694403 2 N dxy 100 0.697182 4 C pz Vector 443 Occ=0.000000D+00 E= 5.037846D+00 MO Center= -1.3D+00, 1.7D+00, -1.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 438 1.487559 16 N dyz 444 -1.372908 16 N dyz 194 1.263162 8 C s 128 1.112762 5 C py 210 0.784979 8 C dxz 132 -0.776028 5 C py 441 0.766568 16 N dxy 126 -0.761425 5 C s 43 -0.726604 2 N s 505 0.721990 19 H s Vector 444 Occ=0.000000D+00 E= 5.127484D+00 MO Center= 4.1D-01, -8.3D-01, 1.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.709106 4 C dxy 296 2.537879 11 C dxy 281 -2.479773 11 C s 126 -2.247196 5 C s 39 2.233549 2 N s 430 2.222011 16 N s 343 1.708671 13 O s 535 1.528339 22 H s 122 1.455736 5 C s 287 1.408003 11 C py Vector 445 Occ=0.000000D+00 E= 5.134824D+00 MO Center= -6.1D-01, 1.4D+00, 3.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.863084 5 C s 281 1.709266 11 C s 296 -1.575156 11 C dxy 112 -1.534378 4 C dxy 39 -1.380841 2 N s 454 -1.181225 17 O pz 14 1.062579 1 O s 287 -0.996010 11 C py 450 0.940701 17 O pz 43 -0.894468 2 N s Vector 446 Occ=0.000000D+00 E= 5.141746D+00 MO Center= 1.2D+00, -8.9D-01, 6.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.410395 5 C s 133 1.031255 5 C pz 194 0.904322 8 C s 367 -0.854135 14 O pz 426 -0.802707 16 N s 372 0.761269 14 O s 228 -0.741442 9 C px 267 -0.715294 10 C dxy 9 0.711442 1 O pz 363 0.700193 14 O pz Vector 447 Occ=0.000000D+00 E= 5.148139D+00 MO Center= 1.1D+00, -9.2D-01, 3.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 1.239191 17 O s 126 1.131985 5 C s 426 -1.112615 16 N s 39 1.039036 2 N s 257 1.033822 10 C px 97 -1.018590 4 C s 267 -1.017507 10 C dxy 250 0.971663 10 C py 430 -0.946867 16 N s 338 0.886362 13 O pz Vector 448 Occ=0.000000D+00 E= 5.155263D+00 MO Center= 2.1D+00, -8.7D-01, 7.7D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.545885 9 C s 426 -1.177909 16 N s 39 1.163999 2 N s 43 1.110143 2 N s 367 1.093015 14 O pz 250 0.977655 10 C py 267 -0.959808 10 C dxy 194 0.954791 8 C s 238 0.938413 9 C dxy 254 -0.886977 10 C py Vector 449 Occ=0.000000D+00 E= 5.160203D+00 MO Center= -8.8D-01, -4.6D-01, -4.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 -1.308980 2 N px 14 1.252653 1 O s 72 -1.104614 3 O s 128 -1.001089 5 C py 314 -0.971264 12 N s 43 -0.965854 2 N s 103 -0.931028 4 C py 67 -0.909161 3 O pz 431 0.903419 16 N px 39 -0.889904 2 N s Vector 450 Occ=0.000000D+00 E= 5.165065D+00 MO Center= 2.2D-01, 3.1D-01, 1.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.689293 2 N s 296 2.453876 11 C dxy 112 2.174586 4 C dxy 128 -1.693687 5 C py 97 -1.606903 4 C s 314 1.584670 12 N s 169 1.373123 7 C s 250 1.358442 10 C py 98 1.329289 4 C px 343 -1.275369 13 O s Vector 451 Occ=0.000000D+00 E= 5.174998D+00 MO Center= -2.0D+00, 2.2D-01, -7.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.002543 9 C s 169 0.928776 7 C s 147 0.920035 6 H s 483 0.909230 18 O pz 316 -0.784266 12 N py 343 0.771713 13 O s 127 0.747078 5 C px 479 -0.722152 18 O pz 432 0.693472 16 N py 123 0.685165 5 C px Vector 452 Occ=0.000000D+00 E= 5.179773D+00 MO Center= 7.6D-01, 7.3D-01, 4.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -2.969640 16 N s 223 2.817494 9 C s 126 2.413025 5 C s 238 2.409892 9 C dxy 252 -2.212730 10 C s 195 -2.034210 8 C px 169 -1.847238 7 C s 267 -1.788884 10 C dxy 250 1.772770 10 C py 224 -1.668169 9 C px Vector 453 Occ=0.000000D+00 E= 5.188867D+00 MO Center= -7.8D-01, -1.2D-01, -3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 1.945715 11 C dxy 169 1.814841 7 C s 238 -1.814472 9 C dxy 130 -1.690787 5 C s 223 -1.583009 9 C s 343 -1.479711 13 O s 209 -1.469684 8 C dxy 165 -1.421660 7 C s 269 -1.392347 10 C dyy 316 1.380810 12 N py Vector 454 Occ=0.000000D+00 E= 5.203737D+00 MO Center= -7.1D-01, -8.3D-01, -4.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.904015 5 C s 72 2.918641 3 O s 43 -2.470318 2 N s 44 2.329659 2 N px 122 -1.628793 5 C s 102 -1.474602 4 C px 194 -1.396159 8 C s 343 1.368910 13 O s 431 1.363033 16 N px 228 1.324869 9 C px Vector 455 Occ=0.000000D+00 E= 5.215943D+00 MO Center= -7.6D-01, 9.6D-01, -6.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.793550 16 N s 169 3.212146 7 C s 126 -2.614252 5 C s 488 -2.556242 18 O s 199 2.489705 8 C px 130 -2.176419 5 C s 343 2.121810 13 O s 287 -1.929887 11 C py 316 -1.912727 12 N py 257 1.894081 10 C px Vector 456 Occ=0.000000D+00 E= 5.228277D+00 MO Center= -4.3D-01, -9.6D-01, -1.1D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.493243 2 N s 169 3.243032 7 C s 102 2.218033 4 C px 130 -1.886382 5 C s 39 -1.817059 2 N s 343 1.732659 13 O s 535 1.628058 22 H s 316 -1.590188 12 N py 133 1.572410 5 C pz 72 -1.552725 3 O s Vector 457 Occ=0.000000D+00 E= 5.232973D+00 MO Center= 3.7D-02, -5.3D-01, -2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.506314 3 O s 44 3.231245 2 N px 14 -3.102647 1 O s 132 -3.081286 5 C py 343 -2.935135 13 O s 286 2.518162 11 C px 488 -2.510987 18 O s 316 2.461620 12 N py 45 -2.100032 2 N py 102 -1.904761 4 C px Vector 458 Occ=0.000000D+00 E= 5.258711D+00 MO Center= 1.3D+00, -4.2D-01, 6.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -4.039098 14 O s 430 -3.875439 16 N s 14 3.682526 1 O s 316 -3.361287 12 N py 314 3.231071 12 N s 43 -2.974219 2 N s 459 2.902128 17 O s 286 -2.728997 11 C px 44 -2.404390 2 N px 200 2.233562 8 C py Vector 459 Occ=0.000000D+00 E= 5.271766D+00 MO Center= 3.0D-01, 1.0D+00, 1.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.350288 8 C s 314 -2.950524 12 N s 430 -2.964703 16 N s 459 2.748648 17 O s 126 -2.496446 5 C s 372 2.349805 14 O s 224 2.226569 9 C px 43 2.138403 2 N s 195 1.701771 8 C px 14 -1.634349 1 O s Vector 460 Occ=0.000000D+00 E= 5.280397D+00 MO Center= -1.6D+00, 1.5D+00, -6.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 4.574869 18 O s 431 3.533724 16 N px 430 -3.471910 16 N s 132 2.428420 5 C py 459 -2.186581 17 O s 199 -1.911072 8 C px 228 1.875471 9 C px 43 1.815472 2 N s 72 -1.733866 3 O s 433 1.622281 16 N pz Vector 461 Occ=0.000000D+00 E= 5.294924D+00 MO Center= -1.3D+00, -1.3D+00, -9.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.383634 2 N s 72 -3.817044 3 O s 126 3.403063 5 C s 44 -2.485206 2 N px 223 -2.377881 9 C s 102 2.250623 4 C px 296 1.839253 11 C dxy 114 1.711221 4 C dyy 535 1.671551 22 H s 426 1.627888 16 N s Vector 462 Occ=0.000000D+00 E= 5.376060D+00 MO Center= 4.2D-01, -6.8D-01, 1.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.135497 5 C s 310 -5.939741 12 N s 39 -5.474992 2 N s 281 4.090507 11 C s 426 -3.643417 16 N s 223 3.560144 9 C s 122 -3.184070 5 C s 269 2.847921 10 C dyy 277 -2.656809 11 C s 248 2.277072 10 C s Vector 463 Occ=0.000000D+00 E= 5.517144D+00 MO Center= -7.6D-01, -4.3D-01, -1.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.629785 2 N s 426 -8.258263 16 N s 223 5.676290 9 C s 225 -3.871345 9 C py 196 3.850991 8 C py 99 3.629776 4 C py 310 -3.646564 12 N s 254 -2.773363 10 C py 43 -2.369083 2 N s 281 -2.368851 11 C s Vector 464 Occ=0.000000D+00 E= 5.534719D+00 MO Center= 5.5D-01, 5.1D-01, 3.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 8.819176 12 N s 426 -7.947026 16 N s 253 -4.511243 10 C px 281 -3.752078 11 C s 194 3.638751 8 C s 39 -3.519487 2 N s 224 2.605891 9 C px 97 2.433415 4 C s 248 -2.425766 10 C s 196 2.410442 8 C py Vector 465 Occ=0.000000D+00 E= 5.586719D+00 MO Center= 4.2D-01, -3.3D-01, 2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.060607 7 C s 252 2.580595 10 C s 253 -2.427402 10 C px 126 -2.354795 5 C s 281 -2.102312 11 C s 97 2.036788 4 C s 54 1.930186 2 N dxy 196 -1.924981 8 C py 225 1.929468 9 C py 194 1.886611 8 C s Vector 466 Occ=0.000000D+00 E= 5.596822D+00 MO Center= 3.9D-01, -5.7D-02, 2.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 2.455617 12 N dxy 267 2.439469 10 C dxy 223 -2.131062 9 C s 112 -1.726688 4 C dxy 310 1.613544 12 N s 253 -1.497188 10 C px 128 1.460762 5 C py 252 1.261677 10 C s 54 -1.199390 2 N dxy 56 1.096023 2 N dyy Vector 467 Occ=0.000000D+00 E= 5.651572D+00 MO Center= -1.4D+00, 9.1D-01, -1.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 2.810666 16 N dxy 430 -2.512151 16 N s 196 2.446843 8 C py 281 -2.360109 11 C s 428 2.333586 16 N py 195 -2.276181 8 C px 54 1.998276 2 N dxy 209 -1.977021 8 C dxy 223 1.887340 9 C s 99 1.778851 4 C py Vector 468 Occ=0.000000D+00 E= 5.666181D+00 MO Center= 9.3D-01, -1.3D+00, 3.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.605339 10 C px 223 2.497038 9 C s 112 -2.034650 4 C dxy 311 2.040101 12 N px 252 -1.822092 10 C s 41 1.606665 2 N py 54 1.585924 2 N dxy 99 1.577665 4 C py 249 1.446430 10 C px 324 -1.439382 12 N dxx Vector 469 Occ=0.000000D+00 E= 5.779864D+00 MO Center= -1.8D-01, 1.3D+00, 2.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.581003 5 C s 267 3.665914 10 C dxy 209 3.182191 8 C dxy 225 -2.869741 9 C py 325 2.853160 12 N dxy 97 -2.823163 4 C s 238 2.784246 9 C dxy 122 -2.571973 5 C s 196 2.344341 8 C py 212 2.234487 8 C dyz Vector 470 Occ=0.000000D+00 E= 5.800199D+00 MO Center= 1.3D-01, -1.5D+00, 6.3D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.508588 5 C s 112 -4.427668 4 C dxy 267 -3.831015 10 C dxy 296 -3.698605 11 C dxy 325 -2.961146 12 N dxy 194 -2.628304 8 C s 122 -2.436759 5 C s 277 2.374257 11 C s 115 -2.121323 4 C dyz 281 -2.116933 11 C s Vector 471 Occ=0.000000D+00 E= 5.988886D+00 MO Center= 8.4D-01, 2.2D+00, 7.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 4.183092 9 C py 252 4.123591 10 C s 196 -3.530744 8 C py 426 2.591752 16 N s 223 -2.401855 9 C s 401 -2.319930 15 O s 126 -2.307375 5 C s 253 -2.120190 10 C px 546 2.097987 23 H s 254 1.979546 10 C py Vector 472 Occ=0.000000D+00 E= 6.238681D+00 MO Center= -1.6D-01, 2.2D+00, 4.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.419261 8 C s 223 -1.920746 9 C s 252 1.867094 10 C s 224 1.839982 9 C px 238 -1.807980 9 C dxy 426 1.657430 16 N s 195 1.514082 8 C px 196 -1.413133 8 C py 221 -1.383645 9 C py 395 -1.369457 15 O py Vector 473 Occ=0.000000D+00 E= 6.339019D+00 MO Center= -3.3D-01, 1.9D+00, 3.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 2.814332 8 C dxy 238 2.301721 9 C dxy 252 -2.218192 10 C s 430 -1.902277 16 N s 281 1.597907 11 C s 441 -1.581544 16 N dxy 210 1.529735 8 C dxz 223 1.514799 9 C s 424 -1.413995 16 N py 237 -1.363988 9 C dxx Vector 474 Occ=0.000000D+00 E= 6.375987D+00 MO Center= -1.8D-01, -1.6D+00, -2.9D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 2.219965 9 C dxy 269 2.187087 10 C dyy 112 -2.109586 4 C dxy 223 2.056797 9 C s 39 2.003603 2 N s 194 -2.000177 8 C s 126 1.911577 5 C s 277 -1.738820 11 C s 122 -1.654589 5 C s 209 1.579296 8 C dxy Vector 475 Occ=0.000000D+00 E= 6.396498D+00 MO Center= 1.9D+00, -9.4D-01, 6.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 269 2.256242 10 C dyy 126 1.958308 5 C s 327 -1.966839 12 N dyy 97 -1.521474 4 C s 310 1.414192 12 N s 314 -1.399202 12 N s 307 -1.392099 12 N px 43 1.314320 2 N s 238 1.259501 9 C dxy 366 1.258666 14 O py Vector 476 Occ=0.000000D+00 E= 6.479348D+00 MO Center= -1.8D+00, 1.9D+00, -1.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.856983 16 N px 481 1.744882 18 O px 488 1.429366 18 O s 440 -1.374663 16 N dxx 498 1.337427 18 O dxx 459 -1.148148 17 O s 223 1.016862 9 C s 196 -0.959879 8 C py 500 0.959919 18 O dxz 477 -0.927404 18 O px Vector 477 Occ=0.000000D+00 E= 6.508516D+00 MO Center= -1.2D-01, -1.6D+00, -4.3D-03, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.500290 2 N px 98 -1.440748 4 C px 308 1.207611 12 N py 126 -1.185502 5 C s 325 1.141913 12 N dxy 14 -1.114637 1 O s 40 1.092316 2 N px 254 -1.065118 10 C py 282 -1.060446 11 C px 8 -1.038782 1 O py Vector 478 Occ=0.000000D+00 E= 6.523504D+00 MO Center= 1.8D+00, -9.8D-01, 5.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 1.991742 12 N py 325 1.947975 12 N dxy 254 -1.799983 10 C py 281 -1.747479 11 C s 126 1.389943 5 C s 312 1.260418 12 N py 337 1.231460 13 O py 267 1.158861 10 C dxy 343 -1.153376 13 O s 98 1.105625 4 C px Vector 479 Occ=0.000000D+00 E= 6.858553D+00 MO Center= -7.2D-01, -3.5D+00, -1.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.159304 1 O dxz 22 0.830711 1 O dyz 223 0.615279 9 C s 18 -0.566838 1 O dxx 26 -0.565159 1 O dxz 126 0.524310 5 C s 80 -0.514982 3 O dyz 23 0.499192 1 O dzz 169 -0.457517 7 C s 28 -0.418632 1 O dyz Vector 480 Occ=0.000000D+00 E= 6.864262D+00 MO Center= 3.2D+00, -7.8D-01, 1.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 1.170679 14 O dxz 380 0.934380 14 O dyz 310 0.764286 12 N s 351 0.706121 13 O dyz 314 0.621822 12 N s 384 -0.579370 14 O dxz 97 0.489004 4 C s 349 -0.473063 13 O dxz 386 -0.452037 14 O dyz 376 -0.438661 14 O dxx Vector 481 Occ=0.000000D+00 E= 6.873394D+00 MO Center= -5.8D-01, 2.9D+00, 4.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.189364 17 O dxz 169 -0.692691 7 C s 407 0.686456 15 O dxz 126 0.618085 5 C s 471 -0.594224 17 O dxz 467 -0.583012 17 O dyz 409 -0.512988 15 O dyz 281 0.497157 11 C s 463 -0.448554 17 O dxx 133 -0.392752 5 C pz Vector 482 Occ=0.000000D+00 E= 6.893352D+00 MO Center= -6.4D-01, -1.3D+00, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.218032 3 O dyz 194 -0.790191 8 C s 349 -0.698084 13 O dxz 86 -0.627707 3 O dyz 128 0.619653 5 C py 546 0.520613 23 H s 22 0.504254 1 O dyz 77 -0.496301 3 O dxy 254 -0.473315 10 C py 314 0.448024 12 N s Vector 483 Occ=0.000000D+00 E= 6.896519D+00 MO Center= 1.8D+00, -4.2D-01, 5.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.712216 11 C s 349 1.147316 13 O dxz 80 0.857263 3 O dyz 546 -0.780181 23 H s 169 0.764145 7 C s 351 -0.648767 13 O dyz 253 0.640217 10 C px 378 0.633552 14 O dxz 252 -0.605878 10 C s 401 0.606689 15 O s Vector 484 Occ=0.000000D+00 E= 6.902485D+00 MO Center= -2.2D+00, 1.6D+00, -3.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.291075 7 C s 496 -1.218619 18 O dyz 223 1.094698 9 C s 252 -0.943212 10 C s 97 -0.776129 4 C s 130 -0.744365 5 C s 148 0.701518 6 H s 131 0.692390 5 C px 502 0.629157 18 O dyz 80 0.591559 3 O dyz Vector 485 Occ=0.000000D+00 E= 6.963698D+00 MO Center= 2.1D+00, -5.8D-01, 6.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -2.162252 12 N s 126 2.079073 5 C s 43 -1.537078 2 N s 252 1.436368 10 C s 257 0.982358 10 C px 535 0.903654 22 H s 296 0.833066 11 C dxy 169 -0.826496 7 C s 165 -0.755752 7 C s 348 -0.686098 13 O dxy Vector 486 Occ=0.000000D+00 E= 6.971644D+00 MO Center= 5.5D-01, -2.4D+00, 2.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.285476 2 N s 281 2.246958 11 C s 253 1.629608 10 C px 194 -1.224144 8 C s 97 -1.159908 4 C s 314 -1.142460 12 N s 252 -1.105113 10 C s 254 1.012603 10 C py 310 -0.999532 12 N s 169 0.913361 7 C s Vector 487 Occ=0.000000D+00 E= 7.000679D+00 MO Center= 2.3D+00, -7.2D-01, 8.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.838932 11 C s 223 -2.344420 9 C s 128 1.543208 5 C py 97 -1.531698 4 C s 254 1.532817 10 C py 312 -1.509032 12 N py 43 1.267526 2 N s 98 -1.256215 4 C px 339 1.063375 13 O s 195 1.023730 8 C px Vector 488 Occ=0.000000D+00 E= 7.024391D+00 MO Center= -1.9D+00, 1.9D+00, -2.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -2.434859 9 C s 165 2.331039 7 C s 430 2.210866 16 N s 169 1.782715 7 C s 195 1.716569 8 C px 98 1.437228 4 C px 99 -1.364285 4 C py 129 1.300453 5 C pz 199 1.183425 8 C px 426 1.136945 16 N s Vector 489 Occ=0.000000D+00 E= 7.038021D+00 MO Center= -1.2D+00, -1.0D+00, -3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.863894 11 C s 98 -2.058495 4 C px 165 -1.829347 7 C s 169 -1.729095 7 C s 254 1.575734 10 C py 196 -1.500093 8 C py 129 -1.339253 5 C pz 194 1.240663 8 C s 41 -1.073740 2 N py 43 -1.064811 2 N s Vector 490 Occ=0.000000D+00 E= 7.042716D+00 MO Center= -1.6D+00, 1.4D+00, -1.8D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 2.526356 5 C py 223 2.058439 9 C s 194 -1.671235 8 C s 196 1.635931 8 C py 99 1.520864 4 C py 225 -1.487928 9 C py 254 -1.467247 10 C py 169 -1.325384 7 C s 430 -1.279630 16 N s 97 1.036467 4 C s Vector 491 Occ=0.000000D+00 E= 7.052133D+00 MO Center= -1.1D+00, -2.7D+00, -4.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.616380 5 C py 281 -1.265441 11 C s 196 1.222850 8 C py 254 -1.004859 10 C py 22 -0.951813 1 O dyz 194 -0.921802 8 C s 97 0.848813 4 C s 225 -0.784273 9 C py 169 0.748228 7 C s 129 0.705091 5 C pz Vector 492 Occ=0.000000D+00 E= 7.055570D+00 MO Center= 2.6D+00, -6.5D-01, 8.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 380 1.010826 14 O dyz 349 0.816608 13 O dxz 351 0.792158 13 O dyz 386 -0.730723 14 O dyz 378 -0.713695 14 O dxz 328 -0.709053 12 N dyz 357 -0.575416 13 O dyz 355 -0.566800 13 O dxz 252 0.532396 10 C s 281 0.524073 11 C s Vector 493 Occ=0.000000D+00 E= 7.074719D+00 MO Center= -1.3D+00, 2.4D+00, 1.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 -0.919544 18 O dxz 467 0.904825 17 O dyz 169 0.732505 7 C s 409 -0.606032 15 O dyz 500 0.603004 18 O dxz 473 -0.594730 17 O dyz 165 0.561522 7 C s 197 0.529492 8 C pz 429 -0.509810 16 N pz 497 -0.453686 18 O dzz Vector 494 Occ=0.000000D+00 E= 7.086190D+00 MO Center= -8.6D-01, -2.5D+00, -2.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.944974 7 C s 78 0.933131 3 O dxz 22 0.819565 1 O dyz 223 -0.795598 9 C s 281 0.673312 11 C s 84 -0.628327 3 O dxz 20 -0.615378 1 O dxz 133 -0.572254 5 C pz 165 -0.573638 7 C s 28 -0.550155 1 O dyz Vector 495 Occ=0.000000D+00 E= 7.100080D+00 MO Center= 2.7D+00, 6.2D-02, 9.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.483123 11 C s 254 2.277811 10 C py 223 -1.740973 9 C s 351 1.150996 13 O dyz 380 -1.084577 14 O dyz 224 -0.973997 9 C px 283 0.956869 11 C py 97 -0.946833 4 C s 225 0.916772 9 C py 312 -0.808404 12 N py Vector 496 Occ=0.000000D+00 E= 7.100495D+00 MO Center= 8.0D-01, 1.7D+00, 7.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -1.135120 11 C s 126 1.081902 5 C s 169 1.061098 7 C s 409 0.995525 15 O dyz 406 -0.716463 15 O dxy 415 -0.719128 15 O dyz 130 -0.712066 5 C s 133 0.688858 5 C pz 43 0.649940 2 N s 407 0.648378 15 O dxz Vector 497 Occ=0.000000D+00 E= 7.111419D+00 MO Center= -2.4D-01, 2.4D+00, 4.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.998298 15 O dxz 465 -0.740630 17 O dxz 413 -0.686993 15 O dxz 409 -0.678253 15 O dyz 494 0.665079 18 O dxz 223 0.514123 9 C s 500 -0.511733 18 O dxz 471 0.471174 17 O dxz 415 0.460094 15 O dyz 442 -0.420158 16 N dxz Vector 498 Occ=0.000000D+00 E= 7.178793D+00 MO Center= 1.3D+00, -1.3D+00, 4.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.059429 5 C py 312 0.853689 12 N py 254 -0.802665 10 C py 77 -0.785739 3 O dxy 195 0.673585 8 C px 224 0.651221 9 C px 165 0.618702 7 C s 252 0.594213 10 C s 98 -0.583937 4 C px 350 -0.582773 13 O dyy Vector 499 Occ=0.000000D+00 E= 7.188717D+00 MO Center= 4.8D-01, -1.8D+00, 1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.824283 11 C s 97 -1.591605 4 C s 283 1.159451 11 C py 126 1.144237 5 C s 196 -1.004485 8 C py 252 -1.004743 10 C s 99 -0.998367 4 C py 77 0.980999 3 O dxy 296 -0.932672 11 C dxy 128 -0.908447 5 C py Vector 500 Occ=0.000000D+00 E= 7.204290D+00 MO Center= -1.6D+00, 2.5D+00, 7.8D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.761529 8 C s 493 1.297503 18 O dxy 128 -1.176721 5 C py 464 -1.096952 17 O dxy 281 -0.967356 11 C s 499 -0.964261 18 O dxy 470 0.846836 17 O dxy 224 0.827719 9 C px 455 -0.781225 17 O s 98 0.711821 4 C px Vector 501 Occ=0.000000D+00 E= 7.267373D+00 MO Center= -8.3D-01, 2.7D+00, 3.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.321299 16 N s 455 -2.015102 17 O s 238 1.157850 9 C dxy 195 1.146006 8 C px 223 -0.933166 9 C s 126 0.905382 5 C s 43 0.840682 2 N s 314 0.820587 12 N s 209 0.806415 8 C dxy 474 0.807074 17 O dzz Vector 502 Occ=0.000000D+00 E= 7.315931D+00 MO Center= 7.5D-01, -7.3D-01, 3.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.343138 2 N s 310 1.891073 12 N s 169 1.610583 7 C s 43 1.580413 2 N s 99 1.510528 4 C py 311 -1.516350 12 N px 41 1.490562 2 N py 281 -1.418078 11 C s 430 1.412556 16 N s 253 -1.277007 10 C px Vector 503 Occ=0.000000D+00 E= 7.351834D+00 MO Center= 1.3D-01, -1.6D+00, 9.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.491612 2 N s 310 -3.268244 12 N s 223 2.932101 9 C s 97 -2.853325 4 C s 99 2.855037 4 C py 253 2.233487 10 C px 41 1.994389 2 N py 43 1.981524 2 N s 252 1.806234 10 C s 195 -1.731113 8 C px Vector 504 Occ=0.000000D+00 E= 7.356848D+00 MO Center= -1.2D-01, 2.0D+00, 4.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 3.641365 12 N s 430 -3.449972 16 N s 426 -3.412474 16 N s 194 3.060804 8 C s 253 -2.701170 10 C px 281 -2.635419 11 C s 397 -2.210223 15 O s 428 2.096986 16 N py 196 1.720292 8 C py 195 -1.671510 8 C px Vector 505 Occ=0.000000D+00 E= 7.485745D+00 MO Center= 5.3D-01, 1.9D+00, 6.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.069309 15 O s 426 -4.744856 16 N s 225 -4.661537 9 C py 252 -4.447466 10 C s 196 3.577570 8 C py 398 -2.467739 15 O px 219 -2.419036 9 C s 223 2.322421 9 C s 240 -2.296440 9 C dyy 126 2.255048 5 C s Vector 506 Occ=0.000000D+00 E= 7.513204D+00 MO Center= 5.2D-01, 1.5D+00, 5.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 4.936637 15 O s 223 3.966799 9 C s 225 -3.892643 9 C py 126 3.630900 5 C s 281 3.299245 11 C s 253 3.153298 10 C px 194 -2.950594 8 C s 252 -2.846400 10 C s 196 2.779708 8 C py 219 -2.147827 9 C s Vector 507 Occ=0.000000D+00 E= 7.521650D+00 MO Center= -8.2D-01, -2.0D+00, -2.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.341367 2 N s 68 3.059876 3 O s 10 2.303311 1 O s 281 -2.265183 11 C s 368 1.950925 14 O s 484 -1.535044 18 O s 69 1.490407 3 O px 312 1.489331 12 N py 41 1.479454 2 N py 35 -1.373592 2 N s Vector 508 Occ=0.000000D+00 E= 7.528708D+00 MO Center= 1.4D+00, -4.0D-01, 6.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 3.366299 14 O s 314 2.293661 12 N s 484 -1.870614 18 O s 430 -1.727299 16 N s 10 -1.680288 1 O s 370 1.603560 14 O py 311 -1.556978 12 N px 253 -1.480783 10 C px 43 -1.445348 2 N s 281 -1.378182 11 C s Vector 509 Occ=0.000000D+00 E= 7.548441D+00 MO Center= 1.1D+00, 4.4D-01, 6.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 3.618137 13 O s 312 -3.296235 12 N py 254 3.254083 10 C py 455 -3.074536 17 O s 10 2.758101 1 O s 368 -2.708302 14 O s 225 2.084673 9 C py 196 -1.952459 8 C py 223 -1.663184 9 C s 98 1.571367 4 C px Vector 510 Occ=0.000000D+00 E= 7.573706D+00 MO Center= 1.8D-01, -7.5D-01, 1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.265422 9 C s 281 -4.812761 11 C s 68 -3.779021 3 O s 312 3.467611 12 N py 339 -3.378080 13 O s 10 3.239788 1 O s 98 3.244583 4 C px 40 -2.963666 2 N px 254 -2.905920 10 C py 368 2.867477 14 O s Vector 511 Occ=0.000000D+00 E= 7.582873D+00 MO Center= -1.4D+00, 4.1D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.343627 5 C s 223 -4.703744 9 C s 484 -4.197611 18 O s 455 4.126873 17 O s 195 3.794622 8 C px 98 3.763146 4 C px 427 -3.667122 16 N px 281 -3.610098 11 C s 10 3.569492 1 O s 68 -3.172712 3 O s Vector 512 Occ=0.000000D+00 E= 7.666354D+00 MO Center= -2.5D-02, 2.6D+00, 5.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -2.891647 16 N s 484 -2.839622 18 O s 194 2.787204 8 C s 427 -2.293592 16 N px 126 2.123946 5 C s 196 1.851918 8 C py 238 1.855542 9 C dxy 223 -1.777469 9 C s 455 1.705630 17 O s 209 1.547898 8 C dxy Vector 513 Occ=0.000000D+00 E= 7.693478D+00 MO Center= 9.8D-01, 2.3D+00, 8.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.237061 9 C px 195 2.687378 8 C px 399 2.407828 15 O py 412 -2.368991 15 O dxy 401 -2.351074 15 O s 545 -2.236920 23 H s 194 1.947479 8 C s 551 -1.808080 23 H px 406 1.781550 15 O dxy 254 -1.740500 10 C py Vector 514 Occ=0.000000D+00 E= 8.769931D+00 MO Center= 6.9D-01, -4.7D-01, 2.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.437410 11 C s 252 3.632896 10 C s 248 3.456420 10 C s 97 3.434374 4 C s 219 2.941276 9 C s 314 -2.713397 12 N s 281 2.369599 11 C s 93 2.287365 4 C s 223 2.223538 9 C s 169 2.111085 7 C s Vector 515 Occ=0.000000D+00 E= 8.810017D+00 MO Center= 1.7D-01, 2.8D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.211322 9 C s 194 4.054591 8 C s 223 3.408560 9 C s 97 -3.075236 4 C s 190 2.935839 8 C s 277 -2.757313 11 C s 93 -2.600824 4 C s 430 -2.327098 16 N s 43 2.252896 2 N s 236 -2.098899 9 C dzz Vector 516 Occ=0.000000D+00 E= 8.939499D+00 MO Center= -1.9D-01, 1.1D-02, -4.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.521378 10 C s 165 5.190432 7 C s 194 -3.730048 8 C s 97 -3.166480 4 C s 248 3.172813 10 C s 190 -3.135965 8 C s 169 2.865605 7 C s 126 -2.792771 5 C s 161 2.781198 7 C s 430 2.688341 16 N s Vector 517 Occ=0.000000D+00 E= 8.972593D+00 MO Center= -7.2D-01, -7.5D-02, -1.3D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.883229 7 C s 126 -5.766292 5 C s 169 5.616113 7 C s 161 3.943612 7 C s 252 -3.657027 10 C s 130 -2.476370 5 C s 97 2.353937 4 C s 173 -2.328690 7 C dxx 182 -2.338605 7 C dyy 176 -2.326317 7 C dyy Vector 518 Occ=0.000000D+00 E= 9.012075D+00 MO Center= -1.2D+00, -6.8D-02, -1.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.651451 5 C s 122 4.230116 5 C s 169 4.207926 7 C s 161 3.435305 7 C s 140 -2.994753 5 C dxx 143 -2.945276 5 C dyy 145 -2.856565 5 C dzz 139 -2.749857 5 C dzz 134 -2.704261 5 C dxx 137 -2.693587 5 C dyy Vector 519 Occ=0.000000D+00 E= 9.038127D+00 MO Center= -4.2D-02, 2.1D-01, 7.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.432226 8 C s 223 -7.024270 9 C s 97 -4.503296 4 C s 281 3.580245 11 C s 190 2.939095 8 C s 252 2.660036 10 C s 93 -2.636639 4 C s 219 -2.629155 9 C s 126 -2.339213 5 C s 277 2.176717 11 C s Vector 520 Occ=0.000000D+00 E= 9.137666D+00 MO Center= 3.5D-01, -5.9D-01, 1.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.936521 11 C s 97 7.381043 4 C s 252 6.919494 10 C s 223 -5.420939 9 C s 126 -5.043540 5 C s 194 4.590148 8 C s 277 -3.093113 11 C s 93 2.424868 4 C s 248 2.258065 10 C s 300 1.858018 11 C dzz Vector 521 Occ=0.000000D+00 E= 1.283877D+01 MO Center= 7.1D-01, -1.2D+00, 2.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 -5.317950 12 N s 39 5.234963 2 N s 35 4.656257 2 N s 306 -4.674797 12 N s 318 2.249407 12 N dxx 323 2.251878 12 N dzz 52 -2.235653 2 N dzz 47 -2.224092 2 N dxx 50 -2.233618 2 N dyy 321 2.228480 12 N dyy Vector 522 Occ=0.000000D+00 E= 1.285193D+01 MO Center= 7.0D-01, -5.6D-01, 3.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.447993 12 N s 306 4.688992 12 N s 39 4.481099 2 N s 35 3.872730 2 N s 426 -3.241485 16 N s 422 -2.790225 16 N s 318 -2.270413 12 N dxx 323 -2.273385 12 N dzz 321 -2.252826 12 N dyy 327 -1.929456 12 N dyy Vector 523 Occ=0.000000D+00 E= 1.287978D+01 MO Center= -1.3D+00, 1.2D+00, -9.0D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.418945 16 N s 422 5.803979 16 N s 39 3.740167 2 N s 437 -2.862223 16 N dyy 439 -2.865889 16 N dzz 35 2.844999 2 N s 434 -2.854326 16 N dxx 440 -2.489314 16 N dxx 445 -2.499960 16 N dzz 443 -2.457418 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.792830D+01 MO Center= 8.8D-01, -7.9D-01, 4.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -5.055688 12 N s 43 4.884731 2 N s 364 -3.472400 14 O s 339 -3.382276 13 O s 335 -3.356028 13 O s 64 3.335667 3 O s 6 3.265171 1 O s 343 3.268775 13 O s 368 -3.278343 14 O s 10 3.236507 1 O s Vector 525 Occ=0.000000D+00 E= 1.795280D+01 MO Center= -6.2D-01, 2.2D+00, 3.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.232378 16 N s 451 4.975227 17 O s 455 4.908124 17 O s 459 -4.274899 17 O s 480 3.970227 18 O s 484 3.815199 18 O s 314 -3.725422 12 N s 488 -3.547856 18 O s 223 -2.622686 9 C s 397 -2.548320 15 O s Vector 526 Occ=0.000000D+00 E= 1.796507D+01 MO Center= 5.0D-01, -1.8D+00, 1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.136983 2 N s 314 5.585802 12 N s 64 4.093419 3 O s 68 4.037543 3 O s 6 3.986313 1 O s 10 3.984376 1 O s 14 -3.877578 1 O s 335 3.520597 13 O s 339 3.512480 13 O s 72 -3.493187 3 O s Vector 527 Occ=0.000000D+00 E= 1.802994D+01 MO Center= 1.3D-01, 1.9D+00, 5.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.490650 15 O s 393 5.728430 15 O s 430 5.290316 16 N s 488 -4.599587 18 O s 484 4.310064 18 O s 480 4.019698 18 O s 223 3.740276 9 C s 314 3.033146 12 N s 252 -2.686271 10 C s 405 -2.604652 15 O dxx Vector 528 Occ=0.000000D+00 E= 1.814370D+01 MO Center= 1.1D+00, -1.5D+00, 3.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.769918 1 O s 343 -5.557373 13 O s 372 5.463929 14 O s 72 -4.942140 3 O s 316 4.483232 12 N py 10 -4.374424 1 O s 368 -4.327706 14 O s 339 4.306022 13 O s 68 3.932792 3 O s 335 3.789336 13 O s Vector 529 Occ=0.000000D+00 E= 1.815508D+01 MO Center= 4.9D-01, -1.3D+00, 2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -5.856101 3 O s 14 5.630829 1 O s 343 5.448218 13 O s 372 -5.341207 14 O s 316 -4.795135 12 N py 68 4.456481 3 O s 10 -4.309875 1 O s 44 -4.151928 2 N px 339 -4.037791 13 O s 368 3.976678 14 O s Vector 530 Occ=0.000000D+00 E= 1.818430D+01 MO Center= -1.2D+00, 2.3D+00, 1.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.013975 17 O s 488 -6.709583 18 O s 455 -6.179765 17 O s 484 5.340806 18 O s 451 -4.872797 17 O s 480 4.276929 18 O s 431 -4.237559 16 N px 432 -3.652873 16 N py 397 -2.769711 15 O s 72 -2.624014 3 O s Vector 531 Occ=0.000000D+00 E= 3.554505D+01 MO Center= -1.1D+00, -7.0D-02, -2.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.671224 7 C s 169 5.771967 7 C s 161 5.279026 7 C s 157 -4.294079 7 C s 126 3.316695 5 C s 184 -2.948570 7 C dzz 182 -2.845289 7 C dyy 133 2.758611 5 C pz 179 -2.763081 7 C dxx 178 -2.654680 7 C dzz Vector 532 Occ=0.000000D+00 E= 3.569901D+01 MO Center= 3.8D-01, -3.5D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.473756 11 C s 194 4.162242 8 C s 97 4.044569 4 C s 252 3.834089 10 C s 126 3.717047 5 C s 169 3.272761 7 C s 219 3.031638 9 C s 273 -2.685906 11 C s 281 2.617322 11 C s 314 -2.187684 12 N s Vector 533 Occ=0.000000D+00 E= 3.615504D+01 MO Center= 4.0D-01, -2.6D-02, 2.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.173729 9 C s 277 -3.966100 11 C s 223 3.272217 9 C s 281 -3.267868 11 C s 215 -2.874276 9 C s 194 2.840861 8 C s 273 2.733700 11 C s 97 -2.413786 4 C s 190 2.213025 8 C s 237 -2.093764 9 C dxx Vector 534 Occ=0.000000D+00 E= 3.625123D+01 MO Center= -8.9D-03, 3.0D-01, -8.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.987764 10 C s 194 -6.072030 8 C s 126 4.168322 5 C s 165 -3.890408 7 C s 281 -3.432020 11 C s 190 -3.194637 8 C s 248 3.125767 10 C s 314 -3.107271 12 N s 186 2.817479 8 C s 244 -2.768469 10 C s Vector 535 Occ=0.000000D+00 E= 3.634836D+01 MO Center= -1.4D-01, -4.1D-01, -5.0D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.147728 4 C s 223 5.285348 9 C s 194 -4.834854 8 C s 252 -3.895732 10 C s 93 3.723902 4 C s 281 -3.329276 11 C s 89 -3.257312 4 C s 43 -3.058593 2 N s 114 -2.837282 4 C dyy 116 -2.346651 4 C dzz Vector 536 Occ=0.000000D+00 E= 3.669136D+01 MO Center= -1.6D-01, -9.8D-02, -2.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.256270 5 C s 252 -5.128827 10 C s 122 4.358158 5 C s 223 4.129873 9 C s 281 3.869601 11 C s 248 -3.821497 10 C s 165 -3.452895 7 C s 118 -3.371229 5 C s 97 -3.338423 4 C s 194 -3.221348 8 C s Vector 537 Occ=0.000000D+00 E= 3.684725D+01 MO Center= -2.6D-01, -6.8D-02, -1.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.426334 5 C s 97 4.066111 4 C s 194 3.843607 8 C s 165 -3.415247 7 C s 223 -3.161670 9 C s 93 3.134963 4 C s 281 -3.027054 11 C s 190 2.999233 8 C s 219 -2.815596 9 C s 43 -2.587674 2 N s Vector 538 Occ=0.000000D+00 E= 5.106918D+01 MO Center= 1.7D-03, -1.4D+00, 2.7D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.648912 2 N s 310 -4.663142 12 N s 35 4.182344 2 N s 31 -3.495585 2 N s 306 -2.986967 12 N s 302 2.475069 12 N s 426 -2.416252 16 N s 58 -2.190312 2 N dzz 56 -2.159684 2 N dyy 53 -2.138220 2 N dxx Vector 539 Occ=0.000000D+00 E= 5.113261D+01 MO Center= 7.1D-01, 7.1D-01, 4.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.323051 12 N s 426 -5.847277 16 N s 306 3.843378 12 N s 422 -3.405747 16 N s 302 -3.228682 12 N s 418 2.935536 16 N s 39 2.117083 2 N s 329 -2.050653 12 N dzz 324 -2.025446 12 N dxx 327 -1.970298 12 N dyy Vector 540 Occ=0.000000D+00 E= 5.140078D+01 MO Center= -6.0D-01, 1.5D-01, 8.7D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.828380 16 N s 39 5.746400 2 N s 310 3.762402 12 N s 422 3.603058 16 N s 418 -3.142710 16 N s 35 3.006751 2 N s 31 -2.618669 2 N s 306 2.353638 12 N s 440 -2.090258 16 N dxx 445 -2.095843 16 N dzz Vector 541 Occ=0.000000D+00 E= 6.772047D+01 MO Center= 1.2D+00, -1.4D+00, 4.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.922277 12 N s 43 -6.120316 2 N s 368 4.037161 14 O s 343 -3.954829 13 O s 339 3.688103 13 O s 10 -3.568845 1 O s 372 -3.408213 14 O s 68 -3.313592 3 O s 72 3.314265 3 O s 14 3.168218 1 O s Vector 542 Occ=0.000000D+00 E= 6.784393D+01 MO Center= -8.6D-02, 8.9D-01, 2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.288358 16 N s 314 -5.667290 12 N s 43 -4.097192 2 N s 455 3.923542 17 O s 459 -3.784618 17 O s 484 3.139831 18 O s 343 3.055371 13 O s 488 -3.004581 18 O s 339 -2.976239 13 O s 68 -2.759671 3 O s Vector 543 Occ=0.000000D+00 E= 6.789991D+01 MO Center= -4.6D-01, 8.1D-03, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.772465 16 N s 43 6.738657 2 N s 314 4.158711 12 N s 459 -3.725480 17 O s 14 -3.691953 1 O s 455 3.685551 17 O s 10 3.563388 1 O s 484 2.959988 18 O s 68 2.933024 3 O s 488 -2.875137 18 O s Vector 544 Occ=0.000000D+00 E= 6.823988D+01 MO Center= -2.9D-01, 2.1D+00, 3.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -6.634964 18 O s 397 6.411273 15 O s 484 5.338588 18 O s 430 4.630066 16 N s 223 4.403880 9 C s 393 3.716991 15 O s 389 -3.282117 15 O s 431 -3.200164 16 N px 480 3.158659 18 O s 252 -2.989545 10 C s Vector 545 Occ=0.000000D+00 E= 6.848504D+01 MO Center= 1.9D+00, -8.8D-01, 6.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 7.442949 13 O s 372 -7.344123 14 O s 316 -6.241579 12 N py 368 5.247622 14 O s 339 -5.213975 13 O s 14 -5.068320 1 O s 72 3.967797 3 O s 10 3.522502 1 O s 335 -3.034027 13 O s 364 3.002421 14 O s Vector 546 Occ=0.000000D+00 E= 6.855641D+01 MO Center= -2.2D-01, -2.2D+00, -6.5D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -7.979796 3 O s 14 7.812180 1 O s 44 -5.684061 2 N px 68 5.635934 3 O s 10 -5.413686 1 O s 343 4.987719 13 O s 372 -4.880248 14 O s 316 -4.529630 12 N py 339 -3.387548 13 O s 368 3.300082 14 O s Vector 547 Occ=0.000000D+00 E= 6.879440D+01 MO Center= -8.3D-01, 2.5D+00, 3.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.119387 17 O s 488 -6.653094 18 O s 455 -6.589525 17 O s 484 4.774512 18 O s 397 -4.666976 15 O s 431 -4.496702 16 N px 432 -4.222033 16 N py 451 -3.373710 17 O s 447 3.017464 17 O s 433 -2.815060 16 N pz center of mass -------------- x = 0.04584987 y = 0.00855089 z = 0.05183537 moments of inertia (a.u.) ------------------ 4060.178053560562 5.908234289509 -1056.566252920506 5.908234289509 3651.409464096919 -338.905837353082 -1056.566252920506 -338.905837353082 6385.462990309218 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 -0.300978 -0.920975 -0.920975 1.540972 1 0 1 0 0.296398 -0.591866 -0.591866 1.480129 1 0 0 1 -0.601163 -0.134288 -0.134288 -0.332588 2 2 0 0 -106.848234 -812.306584 -812.306584 1517.764934 2 1 1 0 0.713520 2.850475 2.850475 -4.987430 2 1 0 1 -10.125533 -279.736250 -279.736250 549.346967 2 0 2 0 -107.480999 -916.539238 -916.539238 1725.597478 2 0 1 1 -2.423068 -87.372803 -87.372803 172.322538 2 0 0 2 -75.619413 -223.571281 -223.571281 371.523149 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.007845 -6.938313 -0.147858 0.000026 -0.000009 -0.000005 2 N -2.149129 -4.992136 -0.787364 0.000051 0.000034 0.000017 3 O -4.318257 -5.037590 -1.691156 -0.000065 -0.000004 -0.000014 4 C -0.976778 -2.582181 -0.492825 0.000005 -0.000030 -0.000069 5 C -2.382781 -0.286397 -1.402276 0.000047 0.000069 0.000021 6 H -4.358761 -0.437595 -0.851638 -0.000009 -0.000010 0.000017 7 C -2.306703 -0.068037 -4.320498 -0.000013 -0.000008 -0.000004 8 C -1.287745 2.039160 -0.151276 -0.000029 -0.000027 -0.000018 9 C 1.196012 2.150729 0.835980 -0.000015 0.000007 0.000002 10 C 2.609725 -0.140933 0.957008 -0.000028 -0.000038 -0.000023 11 C 1.387624 -2.464707 0.486709 0.000010 0.000018 0.000127 12 N 5.182500 -0.226858 1.759815 0.000053 -0.000002 0.000002 13 O 6.409168 1.753992 1.917473 -0.000027 -0.000027 0.000002 14 O 6.121107 -2.333689 2.231190 -0.000019 0.000031 -0.000014 15 O 2.117394 4.277243 1.736500 0.000023 -0.000035 0.000013 16 N -2.813282 4.152293 -0.093681 -0.000004 0.000002 -0.000015 17 O -1.977736 6.247434 0.831224 -0.000002 -0.000008 -0.000020 18 O -5.000597 4.055218 -0.942920 0.000014 0.000008 0.000032 19 H -3.180775 -1.722306 -5.175711 -0.000003 -0.000002 0.000000 20 H -0.358096 0.071077 -4.978076 0.000001 0.000001 -0.000002 21 H -3.336268 1.606227 -4.928623 0.000002 0.000003 -0.000008 22 H 2.377973 -4.181481 0.950280 -0.000006 0.000001 -0.000025 23 H 0.674289 5.530945 1.547229 -0.000011 0.000026 -0.000015 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.11 | 193.61 | ---------------------------------------- | WALL | 0.11 | 194.06 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 19 -961.31336451 -7.2D-07 0.00007 0.00001 0.00047 0.00203 25444.9 ok ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.24093 0.00002 2 Stretch 2 3 1.24374 0.00007 3 Stretch 2 4 1.42672 -0.00002 4 Stretch 4 5 1.50370 0.00001 5 Stretch 4 11 1.35574 0.00000 6 Stretch 5 6 1.08843 0.00001 7 Stretch 5 7 1.54910 0.00001 8 Stretch 5 8 1.51277 -0.00004 9 Stretch 7 19 1.08861 0.00000 10 Stretch 7 20 1.09078 0.00000 11 Stretch 7 21 1.08874 0.00000 12 Stretch 8 9 1.41560 0.00000 13 Stretch 8 16 1.37951 -0.00000 14 Stretch 9 10 1.42632 0.00000 15 Stretch 9 15 1.31572 -0.00001 16 Stretch 10 11 1.41149 -0.00004 17 Stretch 10 12 1.42692 0.00000 18 Stretch 11 22 1.07711 -0.00001 19 Stretch 12 13 1.23575 -0.00004 20 Stretch 12 14 1.24575 -0.00004 21 Stretch 15 23 1.01654 0.00003 22 Stretch 16 17 1.29006 -0.00002 23 Stretch 16 18 1.24272 -0.00002 24 Bend 1 2 3 122.54630 0.00000 25 Bend 1 2 4 120.02758 -0.00001 26 Bend 2 4 5 118.16793 0.00001 27 Bend 2 4 11 118.95043 -0.00001 28 Bend 3 2 4 117.42604 0.00001 29 Bend 4 5 6 109.28540 -0.00000 30 Bend 4 5 7 111.49729 -0.00001 31 Bend 4 5 8 109.12643 0.00000 32 Bend 4 11 10 122.01913 -0.00001 33 Bend 4 11 22 119.83047 -0.00000 34 Bend 5 4 11 122.81724 0.00000 35 Bend 5 7 19 110.08395 -0.00000 36 Bend 5 7 20 110.34192 -0.00000 37 Bend 5 7 21 110.02001 0.00001 38 Bend 5 8 9 123.44114 -0.00001 39 Bend 5 8 16 116.41840 0.00001 40 Bend 6 5 7 107.29704 0.00000 41 Bend 6 5 8 108.09783 0.00000 42 Bend 7 5 8 111.44480 0.00000 43 Bend 8 9 10 117.91068 0.00001 44 Bend 8 9 15 120.89095 0.00001 45 Bend 8 16 17 120.29496 -0.00000 46 Bend 8 16 18 120.23552 0.00001 47 Bend 9 8 16 120.09095 -0.00000 48 Bend 9 10 11 119.50416 0.00001 49 Bend 9 10 12 122.74473 -0.00001 50 Bend 9 15 23 104.12924 0.00001 51 Bend 10 9 15 121.10090 -0.00001 52 Bend 10 11 22 118.14625 0.00001 53 Bend 10 12 13 119.62074 -0.00000 54 Bend 10 12 14 117.94000 -0.00000 55 Bend 11 10 12 117.50889 -0.00000 56 Bend 13 12 14 122.42421 0.00001 57 Bend 17 16 18 119.46878 -0.00001 58 Bend 19 7 20 108.86353 0.00000 59 Bend 19 7 21 108.59571 -0.00000 60 Bend 20 7 21 108.89591 -0.00000 61 Torsion 1 2 4 5 177.26599 -0.00001 62 Torsion 1 2 4 11 0.10111 -0.00001 63 Torsion 2 4 5 6 42.84345 0.00000 64 Torsion 2 4 5 7 -75.60494 0.00001 65 Torsion 2 4 5 8 160.85731 0.00000 66 Torsion 2 4 11 10 -176.54983 -0.00001 67 Torsion 2 4 11 22 2.69520 0.00000 68 Torsion 3 2 4 5 -2.83281 -0.00000 69 Torsion 3 2 4 11 -179.99769 -0.00001 70 Torsion 4 5 7 19 60.35407 -0.00000 71 Torsion 4 5 7 20 -59.82478 -0.00000 72 Torsion 4 5 7 21 179.99713 -0.00000 73 Torsion 4 5 8 9 23.24566 -0.00000 74 Torsion 4 5 8 16 -159.31721 -0.00001 75 Torsion 4 11 10 9 11.40328 0.00000 76 Torsion 4 11 10 12 -174.09450 0.00001 77 Torsion 5 4 11 10 6.42428 -0.00001 78 Torsion 5 4 11 22 -174.33069 -0.00000 79 Torsion 5 8 9 10 -8.62334 -0.00000 80 Torsion 5 8 9 15 174.92744 -0.00000 81 Torsion 5 8 16 17 -176.71111 0.00001 82 Torsion 5 8 16 18 2.97449 0.00001 83 Torsion 6 5 4 11 -140.10861 0.00001 84 Torsion 6 5 7 19 -59.27815 0.00000 85 Torsion 6 5 7 20 -179.45700 0.00000 86 Torsion 6 5 7 21 60.36491 0.00000 87 Torsion 6 5 8 9 142.00305 -0.00000 88 Torsion 6 5 8 16 -40.55982 -0.00000 89 Torsion 7 5 4 11 101.44299 0.00001 90 Torsion 7 5 8 9 -100.32322 -0.00000 91 Torsion 7 5 8 16 77.11391 -0.00000 92 Torsion 8 5 4 11 -22.09476 0.00001 93 Torsion 8 5 7 19 -177.43419 -0.00000 94 Torsion 8 5 7 20 62.38696 0.00000 95 Torsion 8 5 7 21 -57.79113 0.00000 96 Torsion 8 9 10 11 -10.02609 -0.00000 97 Torsion 8 9 10 12 175.77239 -0.00000 98 Torsion 8 9 15 23 1.29748 -0.00001 99 Torsion 9 8 16 17 0.81724 0.00001 100 Torsion 9 8 16 18 -179.49715 0.00001 101 Torsion 9 10 11 22 -167.85395 -0.00001 102 Torsion 9 10 12 13 -13.82294 0.00001 103 Torsion 9 10 12 14 167.55406 0.00000 104 Torsion 10 9 8 16 174.02946 -0.00000 105 Torsion 10 9 15 23 -175.03789 -0.00001 106 Torsion 11 10 9 15 166.41529 -0.00000 107 Torsion 11 10 12 13 171.86653 0.00000 108 Torsion 11 10 12 14 -6.75647 0.00000 109 Torsion 12 10 9 15 -7.78622 -0.00000 110 Torsion 12 10 11 22 6.64827 -0.00001 111 Torsion 15 9 8 16 -2.41976 -0.00000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94388E-07 Largest S eigenvalue : 5.55262E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.94D-07 9.95D-07 1.18D-06 1.68D-06 3.89D-06 5.55D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 25455.8 Time prior to 1st pass: 25455.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.3133642145 -2.23D+03 6.84D-06 4.29D-06 25547.7 d= 0,ls=0.0,diis 2 -961.3133647718 -5.57D-07 1.42D-06 1.50D-07 25639.4 Total DFT energy = -961.313364771760 One electron energy = -3851.829915792458 Coulomb energy = 1742.926106429810 Exchange-Corr. energy = -121.239434789057 Nuclear repulsion energy = 1268.829879379944 Numeric. integr. density = 126.000002218544 Total iterative time = 183.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.906049D+01 MO Center= 1.1D+00, 2.3D+00, 9.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552722 15 O s 389 0.463102 15 O s 397 0.048055 15 O s 223 0.029957 9 C s Vector 2 Occ=2.000000D+00 E=-1.904068D+01 MO Center= -2.3D+00, -2.7D+00, -8.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552702 3 O s 60 0.463229 3 O s 72 -0.059110 3 O s 68 0.045814 3 O s 43 0.039463 2 N s 44 -0.030222 2 N px Vector 3 Occ=2.000000D+00 E=-1.903970D+01 MO Center= -1.0D+00, 3.3D+00, 4.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552718 17 O s 447 0.463194 17 O s 459 -0.060559 17 O s 455 0.047737 17 O s 430 0.045284 16 N s Vector 4 Occ=2.000000D+00 E=-1.903749D+01 MO Center= -5.3D-01, -3.7D+00, -7.8D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552702 1 O s 2 0.463232 1 O s 14 -0.060833 1 O s 10 0.045981 1 O s 43 0.045702 2 N s Vector 5 Occ=2.000000D+00 E=-1.903666D+01 MO Center= -2.6D+00, 2.1D+00, -5.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552707 18 O s 476 0.463214 18 O s 488 -0.060145 18 O s 484 0.046837 18 O s 430 0.043705 16 N s 431 -0.028894 16 N px Vector 6 Occ=2.000000D+00 E=-1.903381D+01 MO Center= 3.4D+00, 9.3D-01, 1.0D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552695 13 O s 331 0.463241 13 O s 343 -0.059919 13 O s 339 0.045127 13 O s 314 0.042354 12 N s 316 0.033023 12 N py Vector 7 Occ=2.000000D+00 E=-1.903172D+01 MO Center= 3.2D+00, -1.2D+00, 1.2D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552698 14 O s 360 0.463240 14 O s 372 -0.057127 14 O s 368 0.045218 14 O s 314 0.041891 12 N s 316 -0.030251 12 N py Vector 8 Occ=2.000000D+00 E=-1.443416D+01 MO Center= -1.1D+00, -2.6D+00, -4.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559278 2 N s 31 0.457657 2 N s 39 0.054307 2 N s Vector 9 Occ=2.000000D+00 E=-1.443278D+01 MO Center= 2.7D+00, -1.2D-01, 9.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559283 12 N s 302 0.457663 12 N s 310 0.052098 12 N s Vector 10 Occ=2.000000D+00 E=-1.442934D+01 MO Center= -1.5D+00, 2.2D+00, -5.0D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559285 16 N s 418 0.457626 16 N s 426 0.054979 16 N s Vector 11 Occ=2.000000D+00 E=-1.018306D+01 MO Center= 6.3D-01, 1.1D+00, 4.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565316 9 C s 215 0.452709 9 C s 219 0.038552 9 C s 223 0.033180 9 C s Vector 12 Occ=2.000000D+00 E=-1.012285D+01 MO Center= 1.4D+00, -7.5D-02, 5.1D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.565160 10 C s 244 0.452383 10 C s 252 0.059769 10 C s 248 0.033618 10 C s 314 -0.030949 12 N s Vector 13 Occ=2.000000D+00 E=-1.012212D+01 MO Center= -6.8D-01, 1.1D+00, -8.0D-02, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565208 8 C s 186 0.452418 8 C s 194 0.059347 8 C s 190 0.031348 8 C s Vector 14 Occ=2.000000D+00 E=-1.011969D+01 MO Center= -5.2D-01, -1.4D+00, -2.6D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565054 4 C s 89 0.452306 4 C s 97 0.063628 4 C s 43 -0.032297 2 N s 93 0.031474 4 C s Vector 15 Occ=2.000000D+00 E=-1.010473D+01 MO Center= 7.3D-01, -1.3D+00, 2.6D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564914 11 C s 273 0.452419 11 C s 277 0.041109 11 C s 281 0.031748 11 C s Vector 16 Occ=2.000000D+00 E=-1.010367D+01 MO Center= -1.3D+00, -1.5D-01, -7.4D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565304 5 C s 118 0.452491 5 C s 126 0.038634 5 C s 122 0.036868 5 C s 165 -0.025563 7 C s Vector 17 Occ=2.000000D+00 E=-1.006743D+01 MO Center= -1.2D+00, -3.6D-02, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565200 7 C s 157 0.452924 7 C s 165 0.064583 7 C s 161 0.031091 7 C s 169 0.028145 7 C s Vector 18 Occ=2.000000D+00 E=-1.103728D+00 MO Center= -1.3D+00, -2.9D+00, -4.5D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.393033 2 N s 64 0.264926 3 O s 6 0.261577 1 O s 10 0.157973 1 O s 39 0.156748 2 N s 68 0.155847 3 O s 31 -0.139804 2 N s 43 0.106383 2 N s 30 -0.092532 2 N s 60 -0.090998 3 O s Vector 19 Occ=2.000000D+00 E=-1.100504D+00 MO Center= 3.0D+00, -1.0D-01, 1.0D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.391965 12 N s 335 0.268137 13 O s 364 0.255152 14 O s 310 0.163753 12 N s 339 0.156021 13 O s 368 0.151619 14 O s 302 -0.139807 12 N s 314 0.099607 12 N s 301 -0.092544 12 N s 331 -0.092008 13 O s Vector 20 Occ=2.000000D+00 E=-1.094229D+00 MO Center= -1.6D+00, 2.4D+00, -5.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.387603 16 N s 480 0.274852 18 O s 451 0.243638 17 O s 484 0.170771 18 O s 426 0.165897 16 N s 455 0.141242 17 O s 418 -0.137814 16 N s 430 0.115997 16 N s 476 -0.094899 18 O s 417 -0.091081 16 N s Vector 21 Occ=2.000000D+00 E=-9.854381D-01 MO Center= 7.6D-01, 2.1D+00, 7.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.476804 15 O s 397 0.333179 15 O s 389 -0.162480 15 O s 219 0.159608 9 C s 223 0.150287 9 C s 388 -0.105230 15 O s 480 -0.102451 18 O s 252 -0.095892 10 C s 225 -0.094858 9 C py 484 -0.077530 18 O s Vector 22 Occ=2.000000D+00 E=-9.284384D-01 MO Center= -1.3D+00, -3.0D+00, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.357175 1 O s 64 -0.355469 3 O s 10 0.269740 1 O s 68 -0.268176 3 O s 36 0.165528 2 N px 2 -0.122453 1 O s 60 0.121715 3 O s 32 0.115476 2 N px 37 -0.096164 2 N py 1 -0.079298 1 O s Vector 23 Occ=2.000000D+00 E=-9.234824D-01 MO Center= 3.0D+00, -1.1D-01, 1.0D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 364 -0.355412 14 O s 335 0.350137 13 O s 368 -0.263148 14 O s 339 0.256423 13 O s 308 0.204186 12 N py 304 0.142846 12 N py 360 0.121597 14 O s 331 -0.119554 13 O s 359 0.078745 14 O s 330 -0.077444 13 O s Vector 24 Occ=2.000000D+00 E=-9.148460D-01 MO Center= -1.4D+00, 2.5D+00, 8.2D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.376301 17 O s 480 -0.319839 18 O s 455 0.283644 17 O s 484 -0.247342 18 O s 423 0.138609 16 N px 447 -0.128253 17 O s 393 -0.118960 15 O s 476 0.109596 18 O s 424 0.101362 16 N py 419 0.096025 16 N px Vector 25 Occ=2.000000D+00 E=-7.903989D-01 MO Center= -5.9D-02, -1.9D-01, -3.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.221734 4 C s 277 0.197486 11 C s 248 0.196486 10 C s 190 0.195302 8 C s 122 0.175256 5 C s 219 0.133703 9 C s 393 -0.102569 15 O s 89 -0.081615 4 C s 252 0.078587 10 C s 397 -0.078435 15 O s Vector 26 Occ=2.000000D+00 E=-7.339197D-01 MO Center= -1.5D-01, 7.0D-01, 9.2D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.261285 8 C s 248 -0.199271 10 C s 430 -0.170179 16 N s 277 -0.163241 11 C s 422 0.141905 16 N s 480 -0.137569 18 O s 451 -0.135004 17 O s 424 -0.124870 16 N py 484 -0.117755 18 O s 194 0.113239 8 C s Vector 27 Occ=2.000000D+00 E=-7.211419D-01 MO Center= 1.5D-01, -7.1D-01, 2.9D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.253385 4 C s 248 -0.211442 10 C s 43 -0.156030 2 N s 219 -0.148023 9 C s 314 0.126506 12 N s 37 0.123736 2 N py 252 -0.122674 10 C s 35 0.119178 2 N s 64 -0.118625 3 O s 6 -0.109167 1 O s Vector 28 Occ=2.000000D+00 E=-6.524636D-01 MO Center= -1.0D+00, -1.2D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.292735 7 C s 122 0.241093 5 C s 422 -0.136078 16 N s 169 0.124804 7 C s 43 0.120437 2 N s 430 0.116475 16 N s 35 -0.114023 2 N s 451 0.109821 17 O s 157 -0.106752 7 C s 6 0.099185 1 O s Vector 29 Occ=2.000000D+00 E=-6.196285D-01 MO Center= 8.0D-01, -1.3D-01, 3.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.221809 12 N s 219 -0.173887 9 C s 307 -0.149213 12 N px 335 -0.145501 13 O s 364 -0.145651 14 O s 249 0.144146 10 C px 277 -0.142790 11 C s 368 -0.134164 14 O s 35 0.133365 2 N s 339 -0.128806 13 O s Vector 30 Occ=2.000000D+00 E=-5.963304D-01 MO Center= 2.0D-01, -2.5D-01, 1.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 -0.284340 11 C s 219 0.279712 9 C s 35 0.168417 2 N s 250 0.124680 10 C py 64 -0.123889 3 O s 393 -0.115446 15 O s 68 -0.112811 3 O s 273 0.103049 11 C s 223 0.096351 9 C s 94 -0.095051 4 C px Vector 31 Occ=2.000000D+00 E=-5.517949D-01 MO Center= -7.5D-01, 1.3D-01, -1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.306426 7 C s 122 -0.207279 5 C s 422 0.115204 16 N s 157 -0.107607 7 C s 165 0.100108 7 C s 219 0.098077 9 C s 306 -0.098373 12 N s 126 -0.093843 5 C s 125 -0.093194 5 C pz 455 -0.093154 17 O s Vector 32 Occ=2.000000D+00 E=-5.105489D-01 MO Center= -3.4D-01, 1.4D+00, 1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.201714 16 N s 480 -0.171263 18 O s 484 -0.168138 18 O s 395 -0.149953 15 O py 190 -0.146388 8 C s 220 0.145476 9 C px 194 -0.127567 8 C s 455 -0.125526 17 O s 426 0.124461 16 N s 122 0.115293 5 C s Vector 33 Occ=2.000000D+00 E=-4.784930D-01 MO Center= 6.8D-01, -5.8D-01, 2.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.219354 12 N s 35 -0.182967 2 N s 339 -0.182555 13 O s 248 -0.178282 10 C s 335 -0.171869 13 O s 68 0.170972 3 O s 64 0.158732 3 O s 368 -0.155698 14 O s 364 -0.147630 14 O s 93 0.142308 4 C s Vector 34 Occ=2.000000D+00 E=-4.522230D-01 MO Center= -3.2D-01, -2.8D-01, 6.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.158577 3 O s 64 0.137095 3 O s 451 0.136308 17 O s 455 0.136933 17 O s 10 0.129286 1 O s 169 -0.129172 7 C s 35 -0.124392 2 N s 484 0.124697 18 O s 368 0.123752 14 O s 422 -0.118235 16 N s Vector 35 Occ=2.000000D+00 E=-4.409413D-01 MO Center= -6.1D-02, -2.4D-01, 1.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 395 0.183030 15 O py 10 0.179242 1 O s 6 0.165974 1 O s 399 0.128733 15 O py 391 0.126000 15 O py 37 0.124491 2 N py 277 -0.124146 11 C s 451 -0.123876 17 O s 455 -0.112679 17 O s 248 0.108424 10 C s Vector 36 Occ=2.000000D+00 E=-4.332227D-01 MO Center= 6.5D-01, 7.4D-01, 3.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 0.142354 13 O s 424 0.134485 16 N py 221 0.133097 9 C py 335 0.128371 13 O s 430 0.126319 16 N s 455 -0.122863 17 O s 250 -0.119204 10 C py 220 -0.110522 9 C px 278 0.106327 11 C px 451 -0.105005 17 O s Vector 37 Occ=2.000000D+00 E=-4.218000D-01 MO Center= -2.3D-01, -1.4D-01, 2.7D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.240096 7 C s 425 -0.175000 16 N pz 130 -0.151119 5 C s 38 -0.149173 2 N pz 126 0.144341 5 C s 309 -0.134625 12 N pz 43 0.128424 2 N s 133 0.124069 5 C pz 430 0.117529 16 N s 421 -0.114819 16 N pz Vector 38 Occ=2.000000D+00 E=-4.172425D-01 MO Center= -1.2D+00, -9.5D-01, -3.1D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.249152 2 N pz 34 0.163573 2 N pz 42 0.158233 2 N pz 425 -0.154384 16 N pz 9 0.127673 1 O pz 67 0.105795 3 O pz 421 -0.101363 16 N pz 429 -0.099925 16 N pz 13 0.095444 1 O pz 65 -0.092462 3 O px Vector 39 Occ=2.000000D+00 E=-4.123194D-01 MO Center= 2.0D+00, -3.3D-01, 7.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.199617 12 N px 309 -0.183292 12 N pz 303 0.132232 12 N px 313 -0.131662 12 N pz 367 -0.125042 14 O pz 368 -0.124362 14 O s 305 -0.119935 12 N pz 364 -0.106965 14 O s 338 -0.103252 13 O pz 366 0.097124 14 O py Vector 40 Occ=2.000000D+00 E=-4.107090D-01 MO Center= 7.2D-01, -3.8D-02, 3.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 0.202804 12 N pz 425 -0.165844 16 N pz 305 0.133116 12 N pz 368 -0.133291 14 O s 313 0.122677 12 N pz 364 -0.112966 14 O s 429 -0.110014 16 N pz 421 -0.108901 16 N pz 169 0.107561 7 C s 338 0.106221 13 O pz Vector 41 Occ=2.000000D+00 E=-4.056178D-01 MO Center= -1.3D+00, -2.0D-01, -3.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 0.182796 18 O s 423 0.177028 16 N px 36 -0.162086 2 N px 480 0.153753 18 O s 68 -0.151285 3 O s 64 -0.123956 3 O s 481 -0.118116 18 O px 419 0.117049 16 N px 93 0.114619 4 C s 32 -0.106605 2 N px Vector 42 Occ=2.000000D+00 E=-3.935731D-01 MO Center= -1.4D+00, -3.3D-01, -3.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.173987 1 O s 484 -0.172335 18 O s 68 -0.160889 3 O s 423 -0.155580 16 N px 36 -0.154522 2 N px 169 0.146833 7 C s 8 -0.140589 1 O py 481 0.134669 18 O px 455 0.133101 17 O s 65 0.131525 3 O px Vector 43 Occ=2.000000D+00 E=-3.903252D-01 MO Center= 2.2D+00, -1.0D-01, 7.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -0.243822 13 O s 308 0.223910 12 N py 335 -0.190570 13 O s 368 0.184014 14 O s 337 -0.162651 13 O py 316 -0.157954 12 N py 304 0.145768 12 N py 364 0.137367 14 O s 336 -0.133768 13 O px 366 -0.127034 14 O py Vector 44 Occ=2.000000D+00 E=-3.717381D-01 MO Center= -5.6D-01, 6.7D-01, -1.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.143130 15 O px 481 -0.135873 18 O px 397 0.134528 15 O s 124 0.127903 5 C py 484 0.126475 18 O s 393 0.120804 15 O s 430 0.113646 16 N s 398 0.109808 15 O px 190 0.105591 8 C s 425 0.103151 16 N pz Vector 45 Occ=2.000000D+00 E=-3.449241D-01 MO Center= -3.1D-01, -2.7D-01, -6.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 0.144986 7 C px 123 0.138267 5 C px 278 0.124410 11 C px 250 -0.118186 10 C py 158 0.104162 7 C px 147 -0.103380 6 H s 515 0.100706 20 H s 119 0.097248 5 C px 279 0.094065 11 C py 94 -0.091136 4 C px Vector 46 Occ=2.000000D+00 E=-3.284355D-01 MO Center= 1.4D-01, 3.2D-01, -1.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.132850 11 C py 396 0.126976 15 O pz 222 0.125941 9 C pz 250 -0.123325 10 C py 125 0.117712 5 C pz 400 0.112473 15 O pz 164 -0.110080 7 C pz 169 -0.110451 7 C s 395 -0.100071 15 O py 275 0.094969 11 C py Vector 47 Occ=2.000000D+00 E=-3.199560D-01 MO Center= 1.4D-01, 4.7D-01, -2.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.203777 15 O pz 400 0.169900 15 O pz 392 0.139722 15 O pz 163 -0.133530 7 C py 279 -0.123527 11 C py 221 -0.103984 9 C py 525 -0.101761 21 H s 535 0.097978 22 H s 159 -0.096151 7 C py 222 0.091841 9 C pz Vector 48 Occ=2.000000D+00 E=-3.122699D-01 MO Center= 1.4D-02, 1.0D+00, -3.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.215499 15 O px 398 0.172695 15 O px 390 0.149013 15 O px 505 0.135173 19 H s 222 -0.131574 9 C pz 397 0.129015 15 O s 164 -0.122348 7 C pz 396 -0.113054 15 O pz 400 -0.102292 15 O pz 125 0.101281 5 C pz Vector 49 Occ=2.000000D+00 E=-2.893984D-01 MO Center= -4.7D-01, 2.5D-01, -8.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.203037 7 C s 125 0.190032 5 C pz 164 -0.162025 7 C pz 515 0.151082 20 H s 430 -0.142584 16 N s 396 -0.131667 15 O pz 121 0.126715 5 C pz 162 0.126902 7 C px 130 0.117891 5 C s 168 -0.117450 7 C pz Vector 50 Occ=2.000000D+00 E=-2.710590D-01 MO Center= -8.4D-01, 5.6D-02, -1.2D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.191497 7 C py 525 0.164703 21 H s 124 -0.156381 5 C py 167 0.140738 7 C py 159 0.138359 7 C py 505 -0.132604 19 H s 128 -0.126610 5 C py 394 0.119669 15 O px 524 0.118967 21 H s 120 -0.105077 5 C py Vector 51 Occ=2.000000D+00 E=-2.566758D-01 MO Center= -8.0D-01, 1.9D-01, -9.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.193678 5 C px 162 -0.161995 7 C px 127 0.148022 5 C px 147 -0.148149 6 H s 515 -0.144815 20 H s 119 0.132991 5 C px 158 -0.116677 7 C px 166 -0.116301 7 C px 146 -0.113288 6 H s 514 -0.103668 20 H s Vector 52 Occ=2.000000D+00 E=-2.264709D-01 MO Center= 5.2D-01, -4.3D-01, 1.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.209002 11 C pz 251 0.170145 10 C pz 284 0.151494 11 C pz 169 -0.142846 7 C s 255 0.140664 10 C pz 276 0.137330 11 C pz 96 0.128280 4 C pz 396 -0.127624 15 O pz 400 -0.118948 15 O pz 247 0.111172 10 C pz Vector 53 Occ=2.000000D+00 E=-2.115688D-01 MO Center= -1.7D-01, 8.8D-01, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.220891 16 N s 452 -0.180834 17 O px 456 -0.169992 17 O px 169 0.163268 7 C s 336 0.151929 13 O px 453 0.151366 17 O py 482 0.150586 18 O py 486 0.140714 18 O py 457 0.137376 17 O py 340 0.136677 13 O px Vector 54 Occ=2.000000D+00 E=-2.020747D-01 MO Center= -1.4D+00, -1.2D+00, -3.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.252355 2 N s 66 -0.233938 3 O py 70 -0.220819 3 O py 8 -0.178515 1 O py 62 -0.164527 3 O py 430 -0.156260 16 N s 12 -0.155182 1 O py 482 -0.149812 18 O py 103 0.139935 4 C py 486 -0.139666 18 O py Vector 55 Occ=2.000000D+00 E=-2.008397D-01 MO Center= -1.6D+00, 1.9D+00, -5.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.273819 17 O pz 458 0.259212 17 O pz 483 -0.242445 18 O pz 487 -0.221710 18 O pz 450 0.188816 17 O pz 479 -0.167002 18 O pz 133 -0.107896 5 C pz 453 -0.104892 17 O py 481 0.099928 18 O px 457 -0.096202 17 O py Vector 56 Occ=2.000000D+00 E=-1.983929D-01 MO Center= -1.2D+00, -2.7D+00, -4.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.282693 1 O pz 67 -0.267175 3 O pz 13 0.259254 1 O pz 71 -0.247029 3 O pz 5 0.194616 1 O pz 63 -0.183757 3 O pz 65 0.126547 3 O px 69 0.114750 3 O px 7 -0.092920 1 O px 61 0.087767 3 O px Vector 57 Occ=2.000000D+00 E=-1.933409D-01 MO Center= 2.7D+00, -1.7D-01, 9.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 0.250933 14 O px 338 0.245024 13 O pz 314 0.236040 12 N s 369 0.232832 14 O px 342 0.223305 13 O pz 367 -0.182148 14 O pz 361 0.175408 14 O px 334 0.169241 13 O pz 257 -0.167285 10 C px 371 -0.167872 14 O pz Vector 58 Occ=2.000000D+00 E=-1.918772D-01 MO Center= 2.1D+00, 1.4D-01, 8.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 367 0.249043 14 O pz 371 0.229630 14 O pz 336 0.184391 13 O px 363 0.172357 14 O pz 340 0.161155 13 O px 252 0.158152 10 C s 338 -0.149407 13 O pz 482 -0.147634 18 O py 430 -0.144526 16 N s 365 0.141613 14 O px Vector 59 Occ=2.000000D+00 E=-1.824006D-01 MO Center= -8.2D-01, 1.8D+00, 1.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.289393 18 O py 486 0.274532 18 O py 452 0.228583 17 O px 456 0.211161 17 O px 478 0.201272 18 O py 488 -0.174602 18 O s 448 0.158772 17 O px 132 -0.151726 5 C py 431 -0.142492 16 N px 430 0.116740 16 N s Vector 60 Occ=2.000000D+00 E=-1.783769D-01 MO Center= -1.3D+00, -2.8D+00, -4.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.303637 3 O py 70 0.290515 3 O py 7 -0.266591 1 O px 11 -0.242126 1 O px 62 0.210960 3 O py 72 0.196402 3 O s 3 -0.186864 1 O px 44 0.184521 2 N px 14 -0.145688 1 O s 287 0.128440 11 C py Vector 61 Occ=2.000000D+00 E=-1.679642D-01 MO Center= 2.4D+00, 4.7D-01, 8.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.230442 13 O px 340 0.223476 13 O px 337 -0.213343 13 O py 365 -0.189613 14 O px 369 -0.189780 14 O px 341 -0.184340 13 O py 366 -0.177170 14 O py 316 0.166093 12 N py 332 0.158159 13 O px 333 -0.150864 13 O py Vector 62 Occ=2.000000D+00 E=-1.572981D-01 MO Center= -2.7D-01, 7.5D-01, 1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.197619 8 C pz 396 -0.185984 15 O pz 400 -0.181402 15 O pz 197 0.165154 8 C pz 201 0.139241 8 C pz 96 -0.130256 4 C pz 189 0.129781 8 C pz 392 -0.127334 15 O pz 222 0.120615 9 C pz 483 -0.120150 18 O pz Vector 63 Occ=2.000000D+00 E=-1.062208D-01 MO Center= 3.2D-02, -5.8D-02, 2.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 255 0.210716 10 C pz 251 0.205142 10 C pz 96 -0.172498 4 C pz 100 -0.171913 4 C pz 197 -0.162846 8 C pz 193 -0.156827 8 C pz 247 0.134662 10 C pz 259 0.115797 10 C pz 92 -0.112870 4 C pz 487 0.109089 18 O pz Vector 64 Occ=0.000000D+00 E= 8.699514D-03 MO Center= -5.2D-01, -1.0D+00, -8.0D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.238160 2 N pz 288 -0.231854 11 C pz 507 0.219702 19 H s 38 0.211796 2 N pz 284 -0.211862 11 C pz 43 0.206520 2 N s 71 -0.181292 3 O pz 131 -0.180107 5 C px 280 -0.178003 11 C pz 13 -0.166785 1 O pz Vector 65 Occ=0.000000D+00 E= 1.915797D-02 MO Center= 8.9D-01, 6.1D-01, 4.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 313 0.254302 12 N pz 309 0.223514 12 N pz 126 0.219208 5 C s 429 0.210113 16 N pz 149 -0.196546 6 H s 342 -0.186894 13 O pz 425 0.184596 16 N pz 226 -0.180363 9 C pz 371 -0.178248 14 O pz 338 -0.170997 13 O pz Vector 66 Occ=0.000000D+00 E= 7.420849D-02 MO Center= 1.5D-01, -1.2D-01, -4.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.012063 7 C s 130 -1.204723 5 C s 133 0.924636 5 C pz 527 -0.798640 21 H s 507 -0.793104 19 H s 172 0.469604 7 C pz 259 -0.403445 10 C pz 517 -0.390422 20 H s 165 0.379885 7 C s 200 0.373168 8 C py Vector 67 Occ=0.000000D+00 E= 8.942876D-02 MO Center= -4.5D-01, 2.8D-02, -2.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.814539 7 C s 133 4.375695 5 C pz 130 -3.863608 5 C s 517 -2.393641 20 H s 199 1.993533 8 C px 102 1.861677 4 C px 172 1.859147 7 C pz 131 -1.818027 5 C px 430 1.757374 16 N s 43 1.545229 2 N s Vector 68 Occ=0.000000D+00 E= 1.075837D-01 MO Center= -5.2D-01, 9.2D-01, -2.9D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.373794 7 C s 130 -4.302411 5 C s 149 2.746097 6 H s 314 -2.671985 12 N s 133 2.486062 5 C pz 200 2.488825 8 C py 131 2.254271 5 C px 229 -2.232138 9 C py 547 2.038026 23 H s 257 1.803764 10 C px Vector 69 Occ=0.000000D+00 E= 1.130213D-01 MO Center= 5.6D-01, -4.6D-01, -5.6D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.698065 22 H s 287 5.311914 11 C py 229 3.330765 9 C py 103 -3.268333 4 C py 43 -2.451085 2 N s 286 -2.412330 11 C px 547 -2.317460 23 H s 527 -2.272771 21 H s 132 2.180468 5 C py 258 -2.146513 10 C py Vector 70 Occ=0.000000D+00 E= 1.142618D-01 MO Center= -1.6D+00, -2.6D-02, -1.4D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.561063 6 H s 131 3.150225 5 C px 517 -2.682784 20 H s 130 -2.260795 5 C s 430 2.076479 16 N s 169 1.743835 7 C s 507 1.630360 19 H s 256 -1.481061 10 C s 43 1.424490 2 N s 527 1.428057 21 H s Vector 71 Occ=0.000000D+00 E= 1.289575D-01 MO Center= -4.7D-01, -3.6D-01, -6.4D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.513605 7 C s 430 1.230070 16 N s 130 -1.189408 5 C s 104 1.104107 4 C pz 314 0.953293 12 N s 199 0.841594 8 C px 43 0.734981 2 N s 286 0.719168 11 C px 288 -0.683047 11 C pz 257 -0.678225 10 C px Vector 72 Occ=0.000000D+00 E= 1.330203D-01 MO Center= -1.3D+00, 4.5D-01, -2.0D+00, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 5.122740 19 H s 527 -2.840107 21 H s 547 2.339394 23 H s 149 -2.105239 6 H s 171 1.904294 7 C py 131 -1.848480 5 C px 169 -1.783250 7 C s 517 -1.771434 20 H s 229 -1.523531 9 C py 199 -1.238502 8 C px Vector 73 Occ=0.000000D+00 E= 1.343337D-01 MO Center= -4.3D-02, -4.9D-01, -9.0D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.217780 22 H s 131 -4.381184 5 C px 527 4.263702 21 H s 517 -4.114773 20 H s 149 -3.331587 6 H s 287 2.768182 11 C py 170 2.387724 7 C px 286 -2.311063 11 C px 430 2.187523 16 N s 43 2.003628 2 N s Vector 74 Occ=0.000000D+00 E= 1.506961D-01 MO Center= 7.7D-01, -2.6D-01, 6.9D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.775903 10 C px 169 8.089892 7 C s 199 6.655202 8 C px 102 6.376105 4 C px 43 6.191115 2 N s 430 5.991487 16 N s 314 -5.665733 12 N s 130 -4.779581 5 C s 103 4.328226 4 C py 133 3.390725 5 C pz Vector 75 Occ=0.000000D+00 E= 1.559652D-01 MO Center= -8.8D-01, 2.7D-01, -5.3D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.672988 7 C s 130 -7.521184 5 C s 430 7.127640 16 N s 43 6.978321 2 N s 102 4.695173 4 C px 199 4.133331 8 C px 133 4.061356 5 C pz 256 -3.672202 10 C s 101 -3.404864 4 C s 198 -3.318273 8 C s Vector 76 Occ=0.000000D+00 E= 1.616460D-01 MO Center= -4.8D-01, 7.9D-02, -2.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.948798 7 C s 133 12.689450 5 C pz 130 -11.483780 5 C s 172 8.257189 7 C pz 199 6.063719 8 C px 102 6.020266 4 C px 131 -5.726257 5 C px 149 -4.975348 6 H s 430 4.648025 16 N s 43 4.479445 2 N s Vector 77 Occ=0.000000D+00 E= 1.711659D-01 MO Center= -4.3D-01, -1.6D-01, -9.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 5.356775 5 C py 171 -3.794457 7 C py 314 -2.579657 12 N s 527 2.497590 21 H s 257 2.184516 10 C px 14 2.171831 1 O s 229 -2.134139 9 C py 45 2.068454 2 N py 102 2.063287 4 C px 133 1.927651 5 C pz Vector 78 Occ=0.000000D+00 E= 1.730384D-01 MO Center= -6.7D-01, -3.0D-02, -1.7D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.753988 8 C py 430 -7.071066 16 N s 103 6.636755 4 C py 43 4.824614 2 N s 527 -4.505803 21 H s 132 -4.139326 5 C py 199 -3.932300 8 C px 507 3.941524 19 H s 537 3.620297 22 H s 171 3.271818 7 C py Vector 79 Occ=0.000000D+00 E= 1.875347D-01 MO Center= 2.7D-01, 2.0D-01, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.249787 7 C s 229 -4.062201 9 C py 537 -3.104187 22 H s 200 2.959749 8 C py 430 -2.593952 16 N s 43 -2.155027 2 N s 401 2.077416 15 O s 256 1.760867 10 C s 287 -1.726742 11 C py 133 1.656304 5 C pz Vector 80 Occ=0.000000D+00 E= 1.883748D-01 MO Center= 5.9D-01, -2.1D-01, -6.3D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.200071 7 C s 130 -8.152710 5 C s 133 6.474511 5 C pz 199 4.515555 8 C px 102 3.827218 4 C px 430 3.730045 16 N s 172 3.516348 7 C pz 198 -3.446023 8 C s 101 -3.369206 4 C s 256 -3.267840 10 C s Vector 81 Occ=0.000000D+00 E= 2.003746D-01 MO Center= 4.1D-01, 6.7D-01, -6.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.970577 12 N s 132 5.157621 5 C py 257 -5.079184 10 C px 229 4.633943 9 C py 169 4.058041 7 C s 103 -3.660094 4 C py 287 3.612665 11 C py 343 -3.558844 13 O s 228 3.431088 9 C px 537 2.838754 22 H s Vector 82 Occ=0.000000D+00 E= 2.037050D-01 MO Center= 1.3D-02, -1.4D-01, 4.6D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.389243 2 N s 169 -5.964017 7 C s 103 3.228720 4 C py 230 3.015037 9 C pz 14 -2.963369 1 O s 132 2.741257 5 C py 102 2.541999 4 C px 517 2.429862 20 H s 72 -2.256251 3 O s 287 -2.261722 11 C py Vector 83 Occ=0.000000D+00 E= 2.079213D-01 MO Center= -6.7D-01, 3.2D-02, -3.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.596860 7 C s 132 -3.789568 5 C py 133 3.041292 5 C pz 287 -2.991768 11 C py 43 2.912283 2 N s 259 -2.831429 10 C pz 527 -2.748364 21 H s 200 2.707663 8 C py 430 -2.679133 16 N s 229 -2.570978 9 C py Vector 84 Occ=0.000000D+00 E= 2.090018D-01 MO Center= 1.0D-01, -3.2D-01, -4.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.948987 7 C s 314 7.677333 12 N s 133 5.307042 5 C pz 257 -5.285035 10 C px 131 -4.290367 5 C px 130 -4.181190 5 C s 43 2.783148 2 N s 517 -2.506785 20 H s 170 2.437473 7 C px 228 2.430233 9 C px Vector 85 Occ=0.000000D+00 E= 2.179875D-01 MO Center= -1.9D-01, -7.0D-01, -2.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.994868 7 C s 130 -7.078983 5 C s 199 5.500820 8 C px 287 4.669292 11 C py 537 4.319403 22 H s 149 4.108197 6 H s 257 3.906518 10 C px 430 3.719606 16 N s 133 3.469086 5 C pz 314 -3.262213 12 N s Vector 86 Occ=0.000000D+00 E= 2.202581D-01 MO Center= -7.2D-01, -2.5D-01, -3.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 5.377060 5 C px 430 -5.023824 16 N s 287 -4.749941 11 C py 201 3.906301 8 C pz 286 3.920347 11 C px 149 3.279740 6 H s 537 -3.268156 22 H s 133 -3.181741 5 C pz 169 -3.177611 7 C s 507 3.102107 19 H s Vector 87 Occ=0.000000D+00 E= 2.265111D-01 MO Center= -5.6D-01, 2.8D-01, -5.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.238902 7 C s 130 -10.761333 5 C s 172 5.514000 7 C pz 133 5.175397 5 C pz 131 4.818897 5 C px 198 -4.249364 8 C s 101 -3.755139 4 C s 227 -3.710081 9 C s 285 -3.694243 11 C s 102 3.637381 4 C px Vector 88 Occ=0.000000D+00 E= 2.278150D-01 MO Center= -1.4D-01, -5.9D-01, -5.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 -6.400922 11 C py 43 6.239507 2 N s 537 -5.978893 22 H s 169 5.699657 7 C s 286 5.338697 11 C px 131 4.748042 5 C px 149 4.719679 6 H s 103 4.325693 4 C py 104 3.147535 4 C pz 257 -2.822314 10 C px Vector 89 Occ=0.000000D+00 E= 2.354015D-01 MO Center= 1.4D-01, -5.1D-01, 1.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.316862 12 N s 229 6.547959 9 C py 257 -5.339678 10 C px 259 -5.331271 10 C pz 430 5.056731 16 N s 102 -4.988611 4 C px 169 -4.722950 7 C s 200 -4.023771 8 C py 372 -3.661140 14 O s 488 -3.677612 18 O s Vector 90 Occ=0.000000D+00 E= 2.434488D-01 MO Center= 4.5D-01, 1.3D-01, -5.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.901659 7 C s 200 8.826299 8 C py 133 7.795343 5 C pz 430 -5.345635 16 N s 130 -5.258108 5 C s 229 -5.238609 9 C py 201 -4.653018 8 C pz 517 4.063915 20 H s 258 3.707313 10 C py 170 -3.504170 7 C px Vector 91 Occ=0.000000D+00 E= 2.455936D-01 MO Center= -1.9D-01, 5.4D-01, -4.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.618026 7 C s 201 5.357819 8 C pz 131 4.975835 5 C px 230 -4.842396 9 C pz 314 4.595860 12 N s 259 4.313961 10 C pz 488 4.255292 18 O s 430 -4.167032 16 N s 517 4.163740 20 H s 507 -3.955737 19 H s Vector 92 Occ=0.000000D+00 E= 2.468721D-01 MO Center= 2.7D-01, 3.6D-01, -3.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.443966 2 N s 314 6.506730 12 N s 131 -5.291087 5 C px 170 4.478131 7 C px 102 4.441080 4 C px 430 4.407856 16 N s 517 -4.090126 20 H s 200 -3.775160 8 C py 201 3.754933 8 C pz 130 -3.532323 5 C s Vector 93 Occ=0.000000D+00 E= 2.514433D-01 MO Center= -8.9D-01, -2.8D-01, -1.1D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.960883 7 C s 130 -7.293089 5 C s 527 6.857009 21 H s 133 6.245903 5 C pz 14 -5.662681 1 O s 43 5.301570 2 N s 171 -4.962419 7 C py 72 4.751921 3 O s 172 4.762644 7 C pz 104 4.637973 4 C pz Vector 94 Occ=0.000000D+00 E= 2.536414D-01 MO Center= 3.3D-01, 3.9D-01, -2.4D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.962854 16 N s 316 7.480158 12 N py 343 -6.858829 13 O s 229 6.504453 9 C py 258 -6.080327 10 C py 459 -5.986658 17 O s 200 -5.780230 8 C py 287 5.661806 11 C py 133 -5.035487 5 C pz 372 4.960419 14 O s Vector 95 Occ=0.000000D+00 E= 2.567250D-01 MO Center= -3.4D-01, 1.1D-01, 1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.606172 7 C s 257 8.356967 10 C px 133 8.283345 5 C pz 199 7.668654 8 C px 43 -6.576201 2 N s 103 -5.974888 4 C py 229 5.588395 9 C py 314 -5.167736 12 N s 149 5.074175 6 H s 130 -4.876110 5 C s Vector 96 Occ=0.000000D+00 E= 2.608271D-01 MO Center= 5.7D-01, -7.2D-01, -3.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.652804 12 N s 169 -8.410645 7 C s 537 -6.348331 22 H s 287 -5.684170 11 C py 430 5.407482 16 N s 200 -4.206703 8 C py 488 -4.222353 18 O s 199 3.923926 8 C px 228 -3.785476 9 C px 372 -3.529236 14 O s Vector 97 Occ=0.000000D+00 E= 2.641794D-01 MO Center= -1.2D-01, 1.0D-01, -3.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.159027 7 C s 257 -11.564796 10 C px 131 10.472058 5 C px 228 10.351460 9 C px 314 9.397388 12 N s 133 8.939161 5 C pz 286 8.340653 11 C px 102 -6.420815 4 C px 199 -5.952847 8 C px 72 5.888846 3 O s Vector 98 Occ=0.000000D+00 E= 2.733489D-01 MO Center= -4.2D-01, -1.1D-02, -4.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.384594 7 C s 130 -8.956478 5 C s 103 -7.046391 4 C py 172 6.050725 7 C pz 314 -5.053745 12 N s 287 4.738263 11 C py 133 4.401313 5 C pz 104 4.314384 4 C pz 459 4.240593 17 O s 488 -4.112869 18 O s Vector 99 Occ=0.000000D+00 E= 2.791322D-01 MO Center= -6.1D-01, 3.5D-01, -9.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.879848 16 N s 200 -11.051569 8 C py 43 -10.135585 2 N s 103 -9.556764 4 C py 199 7.551155 8 C px 459 -5.659137 17 O s 169 5.617762 7 C s 132 4.693259 5 C py 14 4.480293 1 O s 130 -3.793513 5 C s Vector 100 Occ=0.000000D+00 E= 2.834677D-01 MO Center= -3.1D-01, 1.6D-01, -6.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.946733 7 C s 316 -8.119563 12 N py 132 -6.944662 5 C py 200 5.996418 8 C py 372 -5.978296 14 O s 343 5.729649 13 O s 133 5.696041 5 C pz 131 -5.311901 5 C px 130 -5.250975 5 C s 172 5.031101 7 C pz Vector 101 Occ=0.000000D+00 E= 2.864470D-01 MO Center= -7.5D-01, -3.1D-01, -2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 42.327338 7 C s 130 -23.247228 5 C s 43 22.847540 2 N s 133 21.157611 5 C pz 430 17.150800 16 N s 102 12.008662 4 C px 199 10.751266 8 C px 172 10.614520 7 C pz 256 -9.933532 10 C s 101 -9.123196 4 C s Vector 102 Occ=0.000000D+00 E= 2.926790D-01 MO Center= -2.7D-01, -7.6D-02, -4.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.048433 7 C s 314 -9.819461 12 N s 43 8.780693 2 N s 14 -6.514105 1 O s 103 6.394969 4 C py 257 6.327081 10 C px 45 -5.029808 2 N py 172 4.952893 7 C pz 372 4.912877 14 O s 133 4.684064 5 C pz Vector 103 Occ=0.000000D+00 E= 2.939857D-01 MO Center= -6.8D-01, -6.5D-01, -7.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.410012 7 C s 133 10.897852 5 C pz 314 -10.155341 12 N s 43 -9.433593 2 N s 103 -8.860173 4 C py 257 7.077356 10 C px 199 5.987067 8 C px 200 -5.913887 8 C py 132 5.721638 5 C py 459 -5.107840 17 O s Vector 104 Occ=0.000000D+00 E= 2.969622D-01 MO Center= 6.0D-01, -1.4D-01, 5.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 16.843531 12 N s 257 -15.164582 10 C px 43 -14.861919 2 N s 103 -10.987237 4 C py 104 -9.043692 4 C pz 102 -8.544835 4 C px 259 -8.354883 10 C pz 343 -7.194517 13 O s 287 6.942926 11 C py 258 -6.789406 10 C py Vector 105 Occ=0.000000D+00 E= 3.009865D-01 MO Center= -2.1D-01, -2.4D-01, -2.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.081028 10 C px 430 13.416419 16 N s 314 -11.608703 12 N s 199 10.778148 8 C px 102 8.592546 4 C px 43 7.732290 2 N s 133 7.676085 5 C pz 169 7.478370 7 C s 286 -7.158419 11 C px 488 -6.081044 18 O s Vector 106 Occ=0.000000D+00 E= 3.050916D-01 MO Center= -2.7D-01, -6.1D-01, -3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.473551 7 C s 133 15.020465 5 C pz 130 -10.942855 5 C s 102 9.384452 4 C px 44 -8.814322 2 N px 72 -8.129156 3 O s 14 5.374012 1 O s 43 4.953242 2 N s 200 4.941873 8 C py 199 4.588696 8 C px Vector 107 Occ=0.000000D+00 E= 3.116393D-01 MO Center= 2.5D-01, 7.6D-02, 3.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.603428 12 N s 43 -12.134249 2 N s 257 -11.673538 10 C px 169 9.632122 7 C s 103 -7.637879 4 C py 200 7.586841 8 C py 133 6.983458 5 C pz 102 -6.709493 4 C px 430 -6.527083 16 N s 132 -6.210780 5 C py Vector 108 Occ=0.000000D+00 E= 3.171067D-01 MO Center= -3.4D-01, -1.1D-01, 2.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.392687 16 N s 200 -11.694831 8 C py 199 11.077411 8 C px 286 9.746622 11 C px 488 -9.415570 18 O s 258 -8.792669 10 C py 316 8.648038 12 N py 431 -7.502703 16 N px 229 7.411297 9 C py 44 7.200879 2 N px Vector 109 Occ=0.000000D+00 E= 3.239473D-01 MO Center= -1.7D-01, -8.3D-02, -2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.994276 7 C s 430 17.967853 16 N s 130 -13.324785 5 C s 199 10.922463 8 C px 102 10.214679 4 C px 133 10.170461 5 C pz 131 -8.843140 5 C px 200 -6.835590 8 C py 172 6.244781 7 C pz 256 -5.484506 10 C s Vector 110 Occ=0.000000D+00 E= 3.290997D-01 MO Center= -5.1D-01, -9.4D-02, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.150105 5 C py 43 -8.657117 2 N s 103 -7.461279 4 C py 200 -7.051572 8 C py 14 6.437544 1 O s 459 -6.055169 17 O s 316 -5.650649 12 N py 431 5.404909 16 N px 228 5.173369 9 C px 372 -5.189318 14 O s Vector 111 Occ=0.000000D+00 E= 3.314832D-01 MO Center= -1.3D-01, -9.1D-02, -2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.564488 7 C s 43 16.060961 2 N s 130 -10.129130 5 C s 133 7.479183 5 C pz 199 6.792604 8 C px 172 5.094746 7 C pz 256 -4.779263 10 C s 316 4.725414 12 N py 103 4.658996 4 C py 102 4.593569 4 C px Vector 112 Occ=0.000000D+00 E= 3.392333D-01 MO Center= 2.9D-01, 4.0D-01, -2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.333415 7 C s 430 8.300597 16 N s 199 6.791427 8 C px 229 6.643530 9 C py 258 -5.925933 10 C py 130 -5.503901 5 C s 200 -5.004530 8 C py 316 5.016463 12 N py 343 -4.637613 13 O s 459 -4.441574 17 O s Vector 113 Occ=0.000000D+00 E= 3.459361D-01 MO Center= 1.4D-01, -2.7D-02, 2.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.483803 7 C s 430 8.074090 16 N s 133 6.991560 5 C pz 286 4.501175 11 C px 104 -4.345118 4 C pz 200 -4.274996 8 C py 130 -3.758690 5 C s 201 -3.748331 8 C pz 102 -3.592121 4 C px 343 -3.531596 13 O s Vector 114 Occ=0.000000D+00 E= 3.524693D-01 MO Center= 9.5D-01, -3.6D-02, 8.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.827332 7 C s 314 8.772213 12 N s 430 6.680144 16 N s 133 6.156057 5 C pz 372 -6.012472 14 O s 130 -5.832138 5 C s 132 -5.754382 5 C py 316 -5.339884 12 N py 257 -4.769078 10 C px 488 -4.224140 18 O s Vector 115 Occ=0.000000D+00 E= 3.535387D-01 MO Center= 2.3D-01, -1.8D-01, 3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.319335 7 C s 133 10.793761 5 C pz 228 7.889297 9 C px 430 -6.028533 16 N s 130 -5.823848 5 C s 229 -5.852442 9 C py 488 5.799800 18 O s 431 5.700198 16 N px 200 5.474991 8 C py 316 -5.404201 12 N py Vector 116 Occ=0.000000D+00 E= 3.566616D-01 MO Center= 2.5D-01, 5.4D-01, 3.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.763238 16 N s 169 9.636470 7 C s 314 7.624553 12 N s 257 -6.880094 10 C px 43 6.456655 2 N s 130 -6.126260 5 C s 228 6.014364 9 C px 229 4.863280 9 C py 259 -4.878618 10 C pz 133 4.643434 5 C pz Vector 117 Occ=0.000000D+00 E= 3.648787D-01 MO Center= -5.5D-01, 2.0D-01, 5.4D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.767791 16 N s 200 -7.944837 8 C py 43 -7.334820 2 N s 104 -5.947945 4 C pz 229 5.853376 9 C py 103 -5.728276 4 C py 171 5.682813 7 C py 258 -5.407379 10 C py 287 5.329387 11 C py 201 5.126733 8 C pz Vector 118 Occ=0.000000D+00 E= 3.692528D-01 MO Center= -4.2D-01, -1.7D-01, 3.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 13.437740 5 C py 43 11.728304 2 N s 430 -9.937511 16 N s 431 8.205830 16 N px 199 -7.507335 8 C px 488 7.518100 18 O s 257 -6.970541 10 C px 169 -6.461517 7 C s 432 6.441860 16 N py 228 5.550445 9 C px Vector 119 Occ=0.000000D+00 E= 3.731243D-01 MO Center= 9.5D-02, -4.6D-01, -1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.990480 2 N s 169 12.842323 7 C s 130 -11.119925 5 C s 102 10.878350 4 C px 314 10.435015 12 N s 103 8.859904 4 C py 430 8.540831 16 N s 256 -7.871694 10 C s 72 -6.712249 3 O s 287 -6.646122 11 C py Vector 120 Occ=0.000000D+00 E= 3.755544D-01 MO Center= -3.8D-01, -2.3D-01, 6.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.957404 16 N s 132 -7.317127 5 C py 44 6.268403 2 N px 229 -5.491979 9 C py 14 -5.361683 1 O s 43 4.913490 2 N s 286 4.700522 11 C px 287 4.331137 11 C py 45 -4.121166 2 N py 257 -4.087433 10 C px Vector 121 Occ=0.000000D+00 E= 3.824049D-01 MO Center= 2.4D-01, 1.1D-01, -3.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.116920 7 C s 430 -3.728825 16 N s 172 3.553371 7 C pz 286 -3.565126 11 C px 516 -3.566881 20 H s 223 3.543704 9 C s 317 -3.325160 12 N pz 43 -3.078275 2 N s 259 2.906167 10 C pz 431 2.729054 16 N px Vector 122 Occ=0.000000D+00 E= 3.900118D-01 MO Center= 3.8D-01, -1.9D-01, 2.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 6.332503 11 C py 169 5.300215 7 C s 430 4.698380 16 N s 132 4.557024 5 C py 258 -4.384056 10 C py 229 4.287224 9 C py 537 4.226208 22 H s 130 -3.926059 5 C s 288 -3.907601 11 C pz 104 3.786405 4 C pz Vector 123 Occ=0.000000D+00 E= 3.939290D-01 MO Center= -7.5D-01, -3.2D-01, -2.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.387409 7 C s 131 -6.368767 5 C px 132 -6.100542 5 C py 149 -5.141638 6 H s 200 5.150343 8 C py 133 4.280977 5 C pz 148 -3.560751 6 H s 44 3.273316 2 N px 43 -3.172392 2 N s 286 2.779358 11 C px Vector 124 Occ=0.000000D+00 E= 4.005970D-01 MO Center= 1.5D-01, -9.1D-02, 3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.500926 7 C s 130 -6.826359 5 C s 287 5.321163 11 C py 133 4.992064 5 C pz 131 4.592489 5 C px 537 4.020921 22 H s 230 -3.917614 9 C pz 285 -3.934679 11 C s 201 3.683738 8 C pz 257 3.293938 10 C px Vector 125 Occ=0.000000D+00 E= 4.064084D-01 MO Center= -2.2D-01, 7.5D-01, 2.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.881600 7 C s 132 9.018549 5 C py 43 7.506919 2 N s 287 6.198624 11 C py 133 5.786233 5 C pz 103 -5.733591 4 C py 130 -4.808709 5 C s 229 4.824731 9 C py 259 -4.785420 10 C pz 316 4.749028 12 N py Vector 126 Occ=0.000000D+00 E= 4.087061D-01 MO Center= 1.9D-01, 1.9D-01, 3.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.877563 7 C s 130 -9.734443 5 C s 229 -9.408863 9 C py 133 8.765962 5 C pz 200 7.732943 8 C py 259 -5.623310 10 C pz 44 -5.308571 2 N px 132 -5.208582 5 C py 316 -5.193001 12 N py 102 4.991928 4 C px Vector 127 Occ=0.000000D+00 E= 4.104204D-01 MO Center= -2.6D-01, 4.0D-01, -1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 6.252391 5 C px 286 4.816657 11 C px 171 -4.411429 7 C py 488 -4.215623 18 O s 431 -4.087612 16 N px 102 -4.031134 4 C px 44 3.774014 2 N px 14 -3.419471 1 O s 507 -3.353388 19 H s 149 3.313348 6 H s Vector 128 Occ=0.000000D+00 E= 4.136667D-01 MO Center= -4.2D-02, -8.0D-02, -3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.513703 7 C s 286 8.829119 11 C px 199 6.820236 8 C px 104 6.159102 4 C pz 130 -4.760747 5 C s 102 -4.638960 4 C px 537 -4.558324 22 H s 431 -4.329969 16 N px 401 -4.170959 15 O s 200 -3.807089 8 C py Vector 129 Occ=0.000000D+00 E= 4.171189D-01 MO Center= 2.0D-01, 5.2D-01, 3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 11.481876 5 C px 286 10.960509 11 C px 102 -9.320303 4 C px 199 -9.202998 8 C px 169 9.006877 7 C s 257 -8.130184 10 C px 228 7.617972 9 C px 44 6.619743 2 N px 316 6.479552 12 N py 72 6.162769 3 O s Vector 130 Occ=0.000000D+00 E= 4.208434D-01 MO Center= -5.2D-01, -8.9D-02, -7.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.316885 7 C s 130 -11.524978 5 C s 430 7.297841 16 N s 172 6.200533 7 C pz 259 -5.293657 10 C pz 101 -4.924499 4 C s 198 -4.822723 8 C s 133 4.725132 5 C pz 43 4.673713 2 N s 256 -4.623250 10 C s Vector 131 Occ=0.000000D+00 E= 4.318343D-01 MO Center= -2.4D-01, 1.0D+00, 2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 12.393178 8 C px 228 -10.588697 9 C px 133 9.532081 5 C pz 257 9.419722 10 C px 201 -9.307010 8 C pz 102 7.733339 4 C px 286 -7.261719 11 C px 431 -6.582074 16 N px 230 5.661373 9 C pz 131 -5.349660 5 C px Vector 132 Occ=0.000000D+00 E= 4.335605D-01 MO Center= -1.8D-01, 2.0D-01, -1.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.391449 7 C s 316 -7.898562 12 N py 130 -5.666617 5 C s 43 5.449880 2 N s 258 5.379640 10 C py 433 5.327322 16 N pz 102 5.233942 4 C px 229 -5.251514 9 C py 200 4.615820 8 C py 343 4.589991 13 O s Vector 133 Occ=0.000000D+00 E= 4.353438D-01 MO Center= 7.3D-01, 1.6D-01, 3.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 8.952611 12 N py 200 -8.313293 8 C py 169 8.219063 7 C s 132 7.881357 5 C py 430 7.439342 16 N s 44 -6.600720 2 N px 258 -5.717920 10 C py 103 -5.361604 4 C py 343 -5.164576 13 O s 432 5.056303 16 N py Vector 134 Occ=0.000000D+00 E= 4.368703D-01 MO Center= -4.6D-01, -2.2D-01, -1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 13.199575 8 C py 132 -10.964821 5 C py 432 -9.445147 16 N py 103 8.595107 4 C py 104 8.486022 4 C pz 169 5.631848 7 C s 130 -5.484592 5 C s 288 -5.223604 11 C pz 45 -4.985495 2 N py 102 4.945424 4 C px Vector 135 Occ=0.000000D+00 E= 4.404456D-01 MO Center= 3.5D-01, -1.6D-01, -1.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.089999 7 C s 102 12.380989 4 C px 199 11.794272 8 C px 130 -9.981210 5 C s 259 9.705315 10 C pz 201 9.520688 8 C pz 257 9.536594 10 C px 230 -9.257170 9 C pz 44 -8.318496 2 N px 430 7.618558 16 N s Vector 136 Occ=0.000000D+00 E= 4.426582D-01 MO Center= -4.3D-01, 8.6D-01, 2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 8.677883 23 H s 229 8.398318 9 C py 257 8.355076 10 C px 286 -7.843240 11 C px 401 -7.039336 15 O s 228 -5.781692 9 C px 200 -5.603963 8 C py 199 5.511533 8 C px 102 5.208370 4 C px 459 -4.823123 17 O s Vector 137 Occ=0.000000D+00 E= 4.473694D-01 MO Center= 2.5D-01, -3.2D-01, 2.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.832823 10 C px 287 -8.468391 11 C py 103 8.383813 4 C py 169 -7.820769 7 C s 315 -6.159690 12 N px 130 5.605441 5 C s 314 5.218223 12 N s 228 -4.943995 9 C px 200 -4.881352 8 C py 133 -4.711120 5 C pz Vector 138 Occ=0.000000D+00 E= 4.495189D-01 MO Center= 3.9D-01, -1.2D-01, 3.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.638725 7 C s 130 -10.093887 5 C s 133 8.392468 5 C pz 286 8.276726 11 C px 132 7.992278 5 C py 103 -7.735220 4 C py 316 7.655756 12 N py 287 7.437504 11 C py 43 6.971408 2 N s 314 -6.101131 12 N s Vector 139 Occ=0.000000D+00 E= 4.591715D-01 MO Center= -1.5D-01, -7.9D-01, -2.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.603170 5 C py 169 -12.010820 7 C s 45 8.901290 2 N py 229 8.426924 9 C py 103 -7.817549 4 C py 287 7.628632 11 C py 14 7.509752 1 O s 257 6.892809 10 C px 315 -6.501276 12 N px 258 -6.441739 10 C py Vector 140 Occ=0.000000D+00 E= 4.601418D-01 MO Center= 3.6D-01, -2.6D-01, 1.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 258 8.754569 10 C py 316 -7.915293 12 N py 287 -5.984573 11 C py 228 5.720981 9 C px 401 -5.289950 15 O s 229 -5.231821 9 C py 431 4.968456 16 N px 343 4.919590 13 O s 169 -4.441258 7 C s 488 4.217848 18 O s Vector 141 Occ=0.000000D+00 E= 4.644373D-01 MO Center= -4.8D-02, -1.7D-01, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.690239 5 C py 44 -7.321272 2 N px 316 -7.264030 12 N py 286 -7.216291 11 C px 104 5.930400 4 C pz 102 5.882436 4 C px 200 -5.898992 8 C py 343 5.724519 13 O s 430 -5.641744 16 N s 432 5.426800 16 N py Vector 142 Occ=0.000000D+00 E= 4.739841D-01 MO Center= 4.1D-01, 4.0D-02, 1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 10.432583 15 O s 169 9.510689 7 C s 257 -9.484339 10 C px 546 -8.373043 23 H s 44 8.000000 2 N px 228 8.035070 9 C px 315 7.388415 12 N px 97 -6.199246 4 C s 102 -5.862575 4 C px 286 5.626335 11 C px Vector 143 Occ=0.000000D+00 E= 4.768537D-01 MO Center= 1.2D-02, -5.4D-01, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.672645 7 C s 43 10.188165 2 N s 130 -9.625547 5 C s 430 9.175667 16 N s 133 7.410470 5 C pz 252 -6.919470 10 C s 14 -6.357280 1 O s 45 -5.971199 2 N py 228 5.684204 9 C px 287 5.301653 11 C py Vector 144 Occ=0.000000D+00 E= 4.858782D-01 MO Center= -7.9D-02, 1.1D+00, 1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 10.305915 8 C px 200 -9.669177 8 C py 194 8.796079 8 C s 432 8.723308 16 N py 430 8.541061 16 N s 431 -7.286014 16 N px 169 7.173711 7 C s 228 -6.302665 9 C px 546 -5.505624 23 H s 133 5.213086 5 C pz Vector 145 Occ=0.000000D+00 E= 4.966496D-01 MO Center= 5.7D-01, 1.2D-01, 1.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 12.261480 11 C px 102 -10.092093 4 C px 257 -9.252170 10 C px 200 -8.327916 8 C py 229 7.927342 9 C py 258 -7.870830 10 C py 132 7.759853 5 C py 316 7.666021 12 N py 44 7.046512 2 N px 287 6.901806 11 C py Vector 146 Occ=0.000000D+00 E= 5.015302D-01 MO Center= 2.5D-01, 1.5D-02, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.479195 7 C s 314 15.214559 12 N s 43 11.434318 2 N s 130 -11.190781 5 C s 228 8.139536 9 C px 372 -8.079814 14 O s 257 -7.923292 10 C px 133 7.805632 5 C pz 343 -6.611865 13 O s 102 5.572699 4 C px Vector 147 Occ=0.000000D+00 E= 5.059914D-01 MO Center= 2.4D-01, -6.4D-01, -8.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 23.489563 2 N s 314 12.636940 12 N s 257 -12.113028 10 C px 132 9.264074 5 C py 287 8.937650 11 C py 229 8.706481 9 C py 72 -8.125398 3 O s 315 7.825055 12 N px 258 -7.485359 10 C py 343 -7.097087 13 O s Vector 148 Occ=0.000000D+00 E= 5.153899D-01 MO Center= 3.4D-01, 4.4D-02, 1.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 23.423426 12 N s 169 20.274321 7 C s 430 -14.211688 16 N s 43 -13.902954 2 N s 133 10.924399 5 C pz 257 -10.946291 10 C px 200 9.729672 8 C py 130 -9.361444 5 C s 372 -8.579971 14 O s 459 8.113155 17 O s Vector 149 Occ=0.000000D+00 E= 5.302815D-01 MO Center= -1.1D+00, -1.7D-02, -1.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.221076 7 C s 430 14.761229 16 N s 199 14.624887 8 C px 200 -14.052931 8 C py 257 10.835737 10 C px 133 10.751890 5 C pz 431 -9.507035 16 N px 287 -8.881884 11 C py 432 8.818557 16 N py 130 -8.246073 5 C s Vector 150 Occ=0.000000D+00 E= 5.335672D-01 MO Center= 5.7D-01, -7.3D-01, 2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.001688 2 N s 72 -8.138862 3 O s 169 -5.656648 7 C s 316 5.446326 12 N py 314 5.160752 12 N s 131 5.132715 5 C px 343 -5.031682 13 O s 286 4.864085 11 C px 430 -4.495615 16 N s 223 4.285358 9 C s Vector 151 Occ=0.000000D+00 E= 5.385552D-01 MO Center= -3.9D-01, 9.4D-01, 1.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.366249 16 N s 43 -13.724487 2 N s 132 -8.673809 5 C py 488 -8.302005 18 O s 14 7.399096 1 O s 459 -6.226738 17 O s 126 5.575952 5 C s 372 4.090874 14 O s 431 -4.056129 16 N px 402 -3.998325 15 O px Vector 152 Occ=0.000000D+00 E= 5.488985D-01 MO Center= -8.4D-02, -1.8D-01, -2.0D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 25.021224 2 N s 314 -18.564805 12 N s 430 -18.435095 16 N s 169 16.369305 7 C s 257 13.343911 10 C px 103 12.446757 4 C py 372 12.334630 14 O s 102 11.900293 4 C px 14 -10.813540 1 O s 401 10.771460 15 O s Vector 153 Occ=0.000000D+00 E= 5.647017D-01 MO Center= 7.5D-01, 2.9D-01, 4.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 21.564162 12 N s 169 -15.820807 7 C s 430 -15.871847 16 N s 257 -12.804326 10 C px 343 -12.000036 13 O s 126 11.761344 5 C s 199 -9.674000 8 C px 133 -8.513047 5 C pz 102 -7.937623 4 C px 488 7.507697 18 O s Vector 154 Occ=0.000000D+00 E= 5.712868D-01 MO Center= -6.7D-01, 4.0D-01, -7.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 20.883562 16 N s 488 -17.265696 18 O s 314 13.811802 12 N s 169 -11.613183 7 C s 43 -11.025231 2 N s 200 -10.279180 8 C py 281 -9.830323 11 C s 229 8.621256 9 C py 257 -7.801536 10 C px 258 -7.770832 10 C py Vector 155 Occ=0.000000D+00 E= 5.783021D-01 MO Center= -5.3D-01, -9.8D-01, -7.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 33.313223 2 N s 72 -16.963514 3 O s 103 15.129831 4 C py 102 11.564344 4 C px 281 -9.332367 11 C s 44 -8.497618 2 N px 287 -6.458705 11 C py 488 5.983442 18 O s 130 -5.916414 5 C s 343 -5.695933 13 O s Vector 156 Occ=0.000000D+00 E= 5.827913D-01 MO Center= -1.5D-01, 4.5D-01, -2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 26.948016 16 N s 199 14.846279 8 C px 200 -13.675060 8 C py 169 12.044697 7 C s 488 -11.206740 18 O s 257 9.647938 10 C px 130 -8.301406 5 C s 223 -8.277431 9 C s 431 -7.605449 16 N px 459 -6.466199 17 O s Vector 157 Occ=0.000000D+00 E= 5.913941D-01 MO Center= 3.7D-01, -2.0D-01, -9.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 25.937586 16 N s 372 -12.796908 14 O s 459 -12.340482 17 O s 14 -11.276462 1 O s 169 11.036172 7 C s 72 10.600019 3 O s 316 -9.947302 12 N py 200 -9.782699 8 C py 343 9.596818 13 O s 126 -8.721125 5 C s Vector 158 Occ=0.000000D+00 E= 5.993856D-01 MO Center= -5.8D-01, 1.9D-01, -6.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 -20.765917 17 O s 169 20.560692 7 C s 133 14.941239 5 C pz 431 12.195452 16 N px 430 12.120538 16 N s 14 -11.098560 1 O s 488 10.573453 18 O s 257 -10.509345 10 C px 432 10.510703 16 N py 343 -10.144959 13 O s Vector 159 Occ=0.000000D+00 E= 6.028284D-01 MO Center= -7.3D-01, -3.0D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 11.151584 18 O s 72 10.483528 3 O s 430 -8.541977 16 N s 43 -6.506375 2 N s 431 6.318183 16 N px 194 6.157406 8 C s 314 -5.293762 12 N s 97 4.969984 4 C s 459 -4.964117 17 O s 223 4.644843 9 C s Vector 160 Occ=0.000000D+00 E= 6.074332D-01 MO Center= 2.5D-01, -2.4D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.545189 7 C s 430 17.981644 16 N s 126 15.312626 5 C s 43 14.745178 2 N s 314 -13.470064 12 N s 130 -12.959910 5 C s 343 11.254204 13 O s 257 10.862280 10 C px 133 9.731160 5 C pz 199 9.299751 8 C px Vector 161 Occ=0.000000D+00 E= 6.160953D-01 MO Center= -5.3D-01, -4.1D-01, -9.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 13.258755 2 N px 132 -12.987213 5 C py 286 12.503996 11 C px 14 -11.415201 1 O s 72 11.119312 3 O s 343 -11.120457 13 O s 169 10.726106 7 C s 316 10.496858 12 N py 430 7.772482 16 N s 257 -7.416612 10 C px Vector 162 Occ=0.000000D+00 E= 6.214602D-01 MO Center= 6.9D-01, 1.4D-01, 4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 20.447635 12 N py 372 19.084060 14 O s 459 -18.893309 17 O s 343 -17.278025 13 O s 430 14.508216 16 N s 258 -11.596101 10 C py 200 -10.777450 8 C py 103 -10.333379 4 C py 132 10.156028 5 C py 14 9.869586 1 O s Vector 163 Occ=0.000000D+00 E= 6.375042D-01 MO Center= -4.3D-01, -9.7D-01, -4.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.540358 1 O s 72 -17.531813 3 O s 44 -17.186970 2 N px 45 8.094312 2 N py 430 -8.112736 16 N s 316 -7.930329 12 N py 132 7.731441 5 C py 286 -7.754752 11 C px 46 -7.488282 2 N pz 223 -6.539960 9 C s Vector 164 Occ=0.000000D+00 E= 6.406536D-01 MO Center= -1.0D-01, -2.2D-01, -3.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.028877 7 C s 72 -7.477289 3 O s 257 6.974173 10 C px 43 6.506015 2 N s 488 -6.435918 18 O s 430 6.280343 16 N s 126 -5.816221 5 C s 199 5.817222 8 C px 165 5.406760 7 C s 223 5.392314 9 C s Vector 165 Occ=0.000000D+00 E= 6.456443D-01 MO Center= 1.8D-01, 3.6D-01, -9.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 16.882351 18 O s 459 -15.618610 17 O s 372 -14.214694 14 O s 431 12.346028 16 N px 316 -11.866227 12 N py 343 10.188295 13 O s 228 9.385120 9 C px 169 -8.876715 7 C s 432 8.912964 16 N py 433 7.443690 16 N pz Vector 166 Occ=0.000000D+00 E= 6.574253D-01 MO Center= 6.6D-02, -6.1D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.686089 7 C s 72 -11.980981 3 O s 43 10.874786 2 N s 316 -10.914826 12 N py 102 10.290301 4 C px 44 -10.060136 2 N px 133 10.057140 5 C pz 372 -9.072088 14 O s 343 8.563363 13 O s 459 -8.102715 17 O s Vector 167 Occ=0.000000D+00 E= 6.644661D-01 MO Center= -1.0D+00, -1.7D-01, -1.3D+00, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.713567 7 C s 459 9.409871 17 O s 430 -9.144723 16 N s 43 -8.161273 2 N s 165 8.160857 7 C s 252 -7.171858 10 C s 200 7.014387 8 C py 103 -6.168008 4 C py 194 5.806623 8 C s 431 -5.768707 16 N px Vector 168 Occ=0.000000D+00 E= 6.667876D-01 MO Center= -1.0D+00, -2.6D-01, -5.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.058991 2 N s 97 -13.900155 4 C s 14 -11.195187 1 O s 488 -9.798303 18 O s 431 -8.395875 16 N px 459 8.093814 17 O s 44 7.502920 2 N px 132 -7.341999 5 C py 103 6.777296 4 C py 194 6.210929 8 C s Vector 169 Occ=0.000000D+00 E= 6.752110D-01 MO Center= -7.3D-01, 2.7D-01, -1.6D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.920508 7 C s 165 10.715574 7 C s 133 8.397701 5 C pz 223 -8.200421 9 C s 194 6.968542 8 C s 130 -6.563337 5 C s 459 6.436415 17 O s 431 -6.253251 16 N px 488 -5.593969 18 O s 14 5.114933 1 O s Vector 170 Occ=0.000000D+00 E= 6.773827D-01 MO Center= -6.5D-01, -1.7D-01, -1.1D+00, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.332408 7 C s 133 8.045380 5 C pz 130 -7.718824 5 C s 430 6.956524 16 N s 199 5.383488 8 C px 72 -5.145250 3 O s 165 5.112689 7 C s 459 -5.007841 17 O s 44 -4.935331 2 N px 102 4.851762 4 C px Vector 171 Occ=0.000000D+00 E= 6.873312D-01 MO Center= 4.5D-01, 4.3D-01, -9.7D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.832351 16 N s 252 8.298589 10 C s 194 -7.964157 8 C s 314 -5.057868 12 N s 131 -4.186422 5 C px 315 4.194331 12 N px 126 4.030369 5 C s 286 3.857415 11 C px 223 -3.700403 9 C s 281 3.633737 11 C s Vector 172 Occ=0.000000D+00 E= 6.907188D-01 MO Center= -3.2D-01, 2.3D-01, -5.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 12.198188 16 N s 316 11.943838 12 N py 44 10.517218 2 N px 72 10.547949 3 O s 286 10.565705 11 C px 343 -9.964356 13 O s 488 -9.618129 18 O s 14 -8.327321 1 O s 199 7.665040 8 C px 372 7.269006 14 O s Vector 173 Occ=0.000000D+00 E= 6.945971D-01 MO Center= -3.8D-01, 7.4D-01, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.591291 7 C s 130 -10.409993 5 C s 430 10.041216 16 N s 199 9.655444 8 C px 431 -9.435970 16 N px 488 -9.178474 18 O s 314 8.857933 12 N s 102 8.296597 4 C px 72 -7.825872 3 O s 133 7.620744 5 C pz Vector 174 Occ=0.000000D+00 E= 7.076875D-01 MO Center= -1.1D-02, 3.5D-01, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.749391 12 N s 126 6.978327 5 C s 252 -6.375213 10 C s 432 5.277080 16 N py 343 -5.012083 13 O s 194 4.908836 8 C s 229 4.466908 9 C py 43 -4.168149 2 N s 165 -4.165421 7 C s 459 -3.756217 17 O s Vector 175 Occ=0.000000D+00 E= 7.184896D-01 MO Center= -1.3D-01, 1.3D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -9.430661 12 N s 257 8.999828 10 C px 252 8.802292 10 C s 194 8.294083 8 C s 132 7.590721 5 C py 199 6.990826 8 C px 372 6.441744 14 O s 223 -6.398987 9 C s 228 -6.410879 9 C px 126 -5.997333 5 C s Vector 176 Occ=0.000000D+00 E= 7.290930D-01 MO Center= -2.9D-01, -1.4D-01, -6.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.382241 7 C s 126 -14.658327 5 C s 130 -12.459515 5 C s 165 12.271063 7 C s 133 9.010134 5 C pz 97 8.394671 4 C s 102 7.988923 4 C px 172 6.015662 7 C pz 316 -5.995782 12 N py 314 -5.935935 12 N s Vector 177 Occ=0.000000D+00 E= 7.315336D-01 MO Center= 2.2D-01, 2.3D-01, 1.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.521271 12 N s 546 7.458359 23 H s 252 -7.293577 10 C s 459 -4.773567 17 O s 372 -4.649345 14 O s 401 -4.201922 15 O s 431 3.883050 16 N px 257 -3.811549 10 C px 44 -3.751514 2 N px 126 3.635408 5 C s Vector 178 Occ=0.000000D+00 E= 7.398818D-01 MO Center= -3.0D-01, -1.3D-01, -6.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.219918 7 C s 130 -11.209908 5 C s 43 9.642318 2 N s 133 9.204862 5 C pz 430 7.315140 16 N s 165 6.894781 7 C s 172 6.294449 7 C pz 198 -6.187958 8 C s 287 5.676155 11 C py 459 -5.672952 17 O s Vector 179 Occ=0.000000D+00 E= 7.480844D-01 MO Center= -1.5D-01, 1.8D-01, 2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.109337 5 C s 252 11.792592 10 C s 281 -9.293952 11 C s 131 -8.548663 5 C px 546 -7.652952 23 H s 314 -7.597661 12 N s 343 6.007422 13 O s 194 -5.960447 8 C s 287 5.933676 11 C py 430 5.658253 16 N s Vector 180 Occ=0.000000D+00 E= 7.590593D-01 MO Center= -2.0D-02, 8.5D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 12.967747 23 H s 401 -10.307373 15 O s 200 10.054221 8 C py 223 8.724111 9 C s 169 6.976498 7 C s 316 -6.066801 12 N py 130 -5.322882 5 C s 372 -5.333230 14 O s 132 -5.160323 5 C py 194 5.100803 8 C s Vector 181 Occ=0.000000D+00 E= 7.696982D-01 MO Center= -1.1D+00, -1.2D-01, -1.7D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 25.874972 7 C s 165 10.922975 7 C s 130 -8.852684 5 C s 131 8.139860 5 C px 286 6.512360 11 C px 516 -5.661450 20 H s 506 -5.275303 19 H s 257 -4.994226 10 C px 526 -4.712285 21 H s 194 -4.619022 8 C s Vector 182 Occ=0.000000D+00 E= 7.799384D-01 MO Center= 4.9D-02, -7.8D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.329825 7 C s 130 -13.781773 5 C s 43 12.805444 2 N s 430 9.900003 16 N s 133 9.717951 5 C pz 287 -8.420946 11 C py 546 -7.394743 23 H s 102 7.038895 4 C px 536 -6.907940 22 H s 199 6.570344 8 C px Vector 183 Occ=0.000000D+00 E= 8.005997D-01 MO Center= 6.1D-02, -3.5D-01, 3.7D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.479199 7 C s 223 9.286801 9 C s 401 -6.773751 15 O s 131 -6.562902 5 C px 252 -5.185735 10 C s 281 5.004236 11 C s 133 4.925327 5 C pz 165 4.321188 7 C s 43 4.037922 2 N s 199 3.946508 8 C px Vector 184 Occ=0.000000D+00 E= 8.074464D-01 MO Center= 2.6D-01, -2.1D-01, 8.2D-03, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.674460 7 C s 130 -15.732164 5 C s 43 12.012726 2 N s 102 10.634472 4 C px 133 10.398790 5 C pz 199 8.150170 8 C px 281 -6.818378 11 C s 72 -6.584245 3 O s 430 6.586161 16 N s 198 -5.997581 8 C s Vector 185 Occ=0.000000D+00 E= 8.107722D-01 MO Center= -1.3D-01, -4.7D-01, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.052960 4 C s 43 -14.286571 2 N s 430 12.667615 16 N s 252 -11.252111 10 C s 314 9.760386 12 N s 223 9.174215 9 C s 194 -9.071457 8 C s 401 -6.610084 15 O s 488 -6.363299 18 O s 546 6.194109 23 H s Vector 186 Occ=0.000000D+00 E= 8.270288D-01 MO Center= -2.3D-01, 1.2D-02, -2.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.421153 16 N s 169 12.113533 7 C s 194 -10.075259 8 C s 165 9.840464 7 C s 130 -7.659791 5 C s 199 6.558342 8 C px 102 5.457659 4 C px 223 4.881333 9 C s 133 4.419739 5 C pz 129 4.350106 5 C pz Vector 187 Occ=0.000000D+00 E= 8.375208D-01 MO Center= 4.5D-01, 2.8D-01, 6.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.213360 9 C s 310 -7.418185 12 N s 195 -6.633825 8 C px 430 -6.373082 16 N s 194 -5.939565 8 C s 97 -5.872440 4 C s 224 -5.415717 9 C px 229 5.126091 9 C py 169 -4.847256 7 C s 165 4.492019 7 C s Vector 188 Occ=0.000000D+00 E= 8.482263D-01 MO Center= 3.5D-01, -6.0D-01, 7.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 17.753964 10 C s 43 -12.018391 2 N s 130 11.436571 5 C s 169 -10.680259 7 C s 314 -10.051169 12 N s 281 -7.001243 11 C s 223 -6.625926 9 C s 97 6.565173 4 C s 546 5.722484 23 H s 198 5.648733 8 C s Vector 189 Occ=0.000000D+00 E= 8.496843D-01 MO Center= 2.6D-01, 2.4D-01, 1.6D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.494019 7 C s 169 8.777523 7 C s 430 7.443519 16 N s 130 -6.264141 5 C s 194 -5.718440 8 C s 199 5.639664 8 C px 546 5.659743 23 H s 314 -5.327190 12 N s 401 -5.054643 15 O s 43 4.964554 2 N s Vector 190 Occ=0.000000D+00 E= 8.677558D-01 MO Center= 5.4D-01, -3.3D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -10.767191 9 C s 194 9.997871 8 C s 430 -6.652804 16 N s 39 6.611051 2 N s 97 -6.117895 4 C s 310 -6.081513 12 N s 488 4.687132 18 O s 546 -4.638568 23 H s 130 4.389119 5 C s 281 3.781496 11 C s Vector 191 Occ=0.000000D+00 E= 8.711736D-01 MO Center= 2.7D-01, 8.2D-01, 1.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 -6.906317 23 H s 223 6.380364 9 C s 314 -5.330937 12 N s 401 5.257200 15 O s 165 -5.134226 7 C s 281 -4.340240 11 C s 254 -4.026729 10 C py 194 3.835284 8 C s 257 3.854343 10 C px 169 -3.491688 7 C s Vector 192 Occ=0.000000D+00 E= 8.840033D-01 MO Center= -4.6D-01, -2.6D-01, -3.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.679214 4 C s 126 -12.136296 5 C s 169 11.168299 7 C s 165 11.039730 7 C s 223 -10.311638 9 C s 194 8.746232 8 C s 133 6.985038 5 C pz 43 -4.888606 2 N s 282 4.700059 11 C px 401 4.572018 15 O s Vector 193 Occ=0.000000D+00 E= 8.860769D-01 MO Center= -6.0D-01, 1.8D-01, -4.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -8.540775 16 N s 165 8.453107 7 C s 43 8.142227 2 N s 252 6.936460 10 C s 97 -6.614724 4 C s 130 -5.994527 5 C s 430 5.560543 16 N s 223 -4.538693 9 C s 126 -4.325113 5 C s 199 4.012864 8 C px Vector 194 Occ=0.000000D+00 E= 8.925119D-01 MO Center= -5.3D-02, -2.4D-01, 2.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 7.792885 23 H s 281 6.932652 11 C s 98 -6.831289 4 C px 128 6.334721 5 C py 195 6.320518 8 C px 223 -5.979076 9 C s 401 -5.878974 15 O s 39 -5.799638 2 N s 426 5.624213 16 N s 430 5.507205 16 N s Vector 195 Occ=0.000000D+00 E= 9.068387D-01 MO Center= -3.9D-01, 2.0D-01, -1.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.883507 11 C s 97 -9.178164 4 C s 254 5.295276 10 C py 165 -4.804988 7 C s 426 -4.506574 16 N s 45 4.014332 2 N py 225 3.936307 9 C py 224 -3.826619 9 C px 132 3.804958 5 C py 196 -3.588890 8 C py Vector 196 Occ=0.000000D+00 E= 9.116894D-01 MO Center= 3.5D-01, 3.5D-01, 2.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.129497 11 C s 257 6.185969 10 C px 224 -6.041189 9 C px 252 -5.880176 10 C s 254 5.819498 10 C py 546 4.926239 23 H s 199 4.795850 8 C px 228 -4.799814 9 C px 283 4.326654 11 C py 126 4.045311 5 C s Vector 197 Occ=0.000000D+00 E= 9.205892D-01 MO Center= 4.6D-02, -1.2D-01, -4.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 22.603806 11 C s 252 -13.903480 10 C s 97 -11.084750 4 C s 98 -8.897227 4 C px 401 7.142169 15 O s 546 -7.156859 23 H s 430 -6.304099 16 N s 43 -6.232252 2 N s 102 -5.227531 4 C px 199 -4.852124 8 C px Vector 198 Occ=0.000000D+00 E= 9.325787D-01 MO Center= -5.0D-01, 5.2D-01, -4.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.803551 7 C s 194 -10.352478 8 C s 169 -9.410203 7 C s 223 8.757379 9 C s 401 -6.345728 15 O s 546 5.507672 23 H s 459 -5.049740 17 O s 130 4.591442 5 C s 97 -4.463693 4 C s 129 4.405580 5 C pz Vector 199 Occ=0.000000D+00 E= 9.593462D-01 MO Center= 6.2D-02, -2.1D-01, 2.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.466331 16 N s 39 5.465695 2 N s 401 -5.099363 15 O s 225 5.017964 9 C py 430 4.709004 16 N s 252 4.407911 10 C s 43 4.343553 2 N s 196 -3.919346 8 C py 253 -3.389632 10 C px 194 -3.308796 8 C s Vector 200 Occ=0.000000D+00 E= 9.674125D-01 MO Center= -1.5D-01, -4.7D-01, -3.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.800166 7 C s 133 9.205764 5 C pz 39 7.164892 2 N s 130 -6.142380 5 C s 310 5.076752 12 N s 401 -4.806464 15 O s 281 -4.780450 11 C s 99 4.638781 4 C py 199 4.629768 8 C px 43 4.597881 2 N s Vector 201 Occ=0.000000D+00 E= 9.845739D-01 MO Center= 1.1D+00, -4.4D-02, 3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.401952 7 C s 133 3.551631 5 C pz 259 3.473829 10 C pz 223 -3.174873 9 C s 317 -3.007966 12 N pz 316 -2.884228 12 N py 102 2.709849 4 C px 103 2.512306 4 C py 426 2.493305 16 N s 287 -2.234125 11 C py Vector 202 Occ=0.000000D+00 E= 9.909944D-01 MO Center= -1.0D+00, -3.4D-02, -6.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 -3.928712 8 C py 132 3.599933 5 C py 201 2.930029 8 C pz 104 -2.816453 4 C pz 401 2.812451 15 O s 252 -2.736049 10 C s 196 2.420022 8 C py 432 2.278652 16 N py 103 -2.237930 4 C py 546 -2.149824 23 H s Vector 203 Occ=0.000000D+00 E= 9.997411D-01 MO Center= -7.4D-01, -7.0D-02, -5.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.391885 10 C s 254 4.106699 10 C py 310 -4.046455 12 N s 223 -3.977720 9 C s 201 3.938152 8 C pz 104 -3.776723 4 C pz 257 3.666832 10 C px 102 3.563542 4 C px 286 -3.202210 11 C px 44 -3.148624 2 N px Vector 204 Occ=0.000000D+00 E= 1.014464D+00 MO Center= -3.0D-01, 2.2D-02, -6.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.014150 10 C s 225 5.882772 9 C py 401 -5.827469 15 O s 97 5.705385 4 C s 281 -5.226025 11 C s 430 5.203258 16 N s 310 -4.367986 12 N s 39 -4.275961 2 N s 196 -4.030132 8 C py 99 -3.000564 4 C py Vector 205 Occ=0.000000D+00 E= 1.024357D+00 MO Center= 4.9D-02, -4.2D-01, -2.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.322721 8 C s 426 -6.507200 16 N s 314 -5.949069 12 N s 43 5.866842 2 N s 126 -5.658393 5 C s 310 -5.519213 12 N s 132 4.344987 5 C py 253 4.349821 10 C px 98 -4.273373 4 C px 281 4.165199 11 C s Vector 206 Occ=0.000000D+00 E= 1.033246D+00 MO Center= 6.3D-01, 1.7D-01, 3.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.485398 9 C s 254 -7.830959 10 C py 252 -7.598181 10 C s 126 -6.884966 5 C s 224 4.294424 9 C px 282 -3.973229 11 C px 314 3.668613 12 N s 431 3.682359 16 N px 401 -3.654970 15 O s 281 -3.446987 11 C s Vector 207 Occ=0.000000D+00 E= 1.048303D+00 MO Center= 1.5D+00, 2.1D-01, 4.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.379417 5 C s 310 -8.661060 12 N s 314 7.776257 12 N s 254 -5.424946 10 C py 252 5.269066 10 C s 165 -5.027579 7 C s 311 4.829521 12 N px 196 4.557980 8 C py 253 4.580624 10 C px 225 -4.226706 9 C py Vector 208 Occ=0.000000D+00 E= 1.049993D+00 MO Center= -1.1D+00, -8.2D-01, -6.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.833343 2 N s 126 9.750261 5 C s 39 -6.637570 2 N s 430 -5.577870 16 N s 99 -4.721022 4 C py 14 -4.424716 1 O s 195 4.126468 8 C px 223 -4.110475 9 C s 97 3.973422 4 C s 41 -3.704924 2 N py Vector 209 Occ=0.000000D+00 E= 1.058561D+00 MO Center= -2.2D-01, 4.8D-01, 3.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.768866 5 C s 252 -11.807842 10 C s 430 10.880648 16 N s 194 -8.308522 8 C s 225 -5.853875 9 C py 97 -5.620357 4 C s 459 -5.345137 17 O s 99 -4.798419 4 C py 228 4.707634 9 C px 223 4.451706 9 C s Vector 210 Occ=0.000000D+00 E= 1.070890D+00 MO Center= 1.1D-01, -4.4D-02, -1.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.702004 5 C s 281 -7.239923 11 C s 169 -7.129854 7 C s 165 -5.601189 7 C s 130 5.113883 5 C s 224 4.943522 9 C px 43 -4.721532 2 N s 194 4.630688 8 C s 133 -4.447150 5 C pz 97 -4.395957 4 C s Vector 211 Occ=0.000000D+00 E= 1.082338D+00 MO Center= 7.3D-02, 1.3D-01, -3.5D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.271769 8 C s 426 -7.639824 16 N s 165 5.993670 7 C s 196 4.799222 8 C py 223 -4.797864 9 C s 169 4.535213 7 C s 126 -4.360318 5 C s 253 -4.148042 10 C px 431 -3.955029 16 N px 199 3.823078 8 C px Vector 212 Occ=0.000000D+00 E= 1.106547D+00 MO Center= 3.0D-01, 1.2D+00, 1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.380329 5 C s 224 11.204505 9 C px 194 10.467633 8 C s 169 -8.332041 7 C s 252 -7.862531 10 C s 426 -7.777381 16 N s 196 7.413632 8 C py 254 -6.015022 10 C py 430 -5.748615 16 N s 165 -5.516648 7 C s Vector 213 Occ=0.000000D+00 E= 1.116919D+00 MO Center= 2.1D-01, -1.1D-01, 2.0D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.990020 11 C s 97 -6.489971 4 C s 310 -6.209072 12 N s 253 5.743758 10 C px 194 -5.590779 8 C s 252 -5.487051 10 C s 43 5.154486 2 N s 223 5.170398 9 C s 430 -4.446579 16 N s 99 4.212809 4 C py Vector 214 Occ=0.000000D+00 E= 1.124683D+00 MO Center= 1.5D-01, 6.7D-02, 5.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.157623 5 C s 169 -7.620875 7 C s 194 -7.568438 8 C s 43 -6.777466 2 N s 99 -6.328108 4 C py 254 5.047245 10 C py 130 4.666258 5 C s 283 4.588044 11 C py 224 -4.274248 9 C px 282 3.851803 11 C px Vector 215 Occ=0.000000D+00 E= 1.144333D+00 MO Center= -4.2D-01, -4.6D-01, -3.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.161762 9 C s 252 -10.515028 10 C s 97 -9.023039 4 C s 126 -8.789834 5 C s 253 8.497159 10 C px 281 8.412342 11 C s 430 6.740156 16 N s 43 -5.573474 2 N s 132 -5.395212 5 C py 39 5.148446 2 N s Vector 216 Occ=0.000000D+00 E= 1.154150D+00 MO Center= 4.2D-01, -1.5D-01, 3.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.844636 8 C s 126 -11.043594 5 C s 97 10.201656 4 C s 281 -9.166815 11 C s 223 -7.394573 9 C s 253 -5.927894 10 C px 43 5.405506 2 N s 282 4.398002 11 C px 196 -4.153688 8 C py 225 4.073521 9 C py Vector 217 Occ=0.000000D+00 E= 1.161215D+00 MO Center= -4.2D-01, -4.0D-01, -4.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.627639 5 C s 310 8.920584 12 N s 252 -8.391617 10 C s 43 5.683414 2 N s 39 -5.638103 2 N s 196 5.462628 8 C py 253 -4.952136 10 C px 131 -4.393414 5 C px 99 -3.578258 4 C py 132 3.518894 5 C py Vector 218 Occ=0.000000D+00 E= 1.172495D+00 MO Center= -3.4D-01, -1.0D-01, -3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.965891 5 C s 169 4.955958 7 C s 426 -4.701543 16 N s 224 -4.364802 9 C px 194 -4.000413 8 C s 195 -3.573447 8 C px 310 -3.428362 12 N s 368 2.683584 14 O s 200 2.534787 8 C py 287 -2.466040 11 C py Vector 219 Occ=0.000000D+00 E= 1.175423D+00 MO Center= 1.5D+00, -2.5D-01, 4.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.844468 10 C s 343 -4.826013 13 O s 430 -4.645509 16 N s 311 3.440850 12 N px 314 3.367013 12 N s 281 -3.231365 11 C s 372 -3.241941 14 O s 310 2.917630 12 N s 286 2.720222 11 C px 488 2.475662 18 O s Vector 220 Occ=0.000000D+00 E= 1.186092D+00 MO Center= -2.8D-01, 3.6D-01, -4.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.075209 9 C s 252 -11.756743 10 C s 126 11.433735 5 C s 281 11.013090 11 C s 97 -9.469156 4 C s 165 8.212983 7 C s 225 -7.556179 9 C py 253 7.591160 10 C px 196 7.460683 8 C py 426 -7.213854 16 N s Vector 221 Occ=0.000000D+00 E= 1.188160D+00 MO Center= -5.1D-01, -3.4D-01, -2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.003129 2 N s 426 5.558261 16 N s 165 5.087500 7 C s 195 4.142242 8 C px 401 -3.932611 15 O s 127 -3.847020 5 C px 43 3.634371 2 N s 14 -3.611519 1 O s 72 -3.444565 3 O s 126 -3.166295 5 C s Vector 222 Occ=0.000000D+00 E= 1.193080D+00 MO Center= -6.5D-01, 1.1D+00, -5.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.062366 5 C s 97 -8.073326 4 C s 426 -7.833859 16 N s 459 6.945257 17 O s 281 4.665220 11 C s 430 -4.554495 16 N s 99 -4.438914 4 C py 127 4.376913 5 C px 196 4.358020 8 C py 39 -4.046977 2 N s Vector 223 Occ=0.000000D+00 E= 1.199183D+00 MO Center= -3.7D-02, -1.6D+00, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.349283 7 C s 165 5.130261 7 C s 194 -4.449912 8 C s 281 3.940279 11 C s 223 3.749001 9 C s 310 -3.520490 12 N s 430 -3.374538 16 N s 43 3.232702 2 N s 343 3.229812 13 O s 126 -2.992003 5 C s Vector 224 Occ=0.000000D+00 E= 1.205753D+00 MO Center= -1.3D-01, -3.2D-02, -9.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.760103 11 C s 252 7.684605 10 C s 223 -6.781448 9 C s 253 -5.354913 10 C px 194 5.018450 8 C s 283 -3.913591 11 C py 39 3.415487 2 N s 43 3.383954 2 N s 225 3.252363 9 C py 103 2.988282 4 C py Vector 225 Occ=0.000000D+00 E= 1.210093D+00 MO Center= 6.7D-01, -1.3D+00, 9.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.954147 5 C s 97 -5.544605 4 C s 165 -3.875232 7 C s 43 -3.282579 2 N s 194 2.996869 8 C s 223 -2.790056 9 C s 169 -2.753239 7 C s 257 2.737588 10 C px 228 -2.497165 9 C px 286 -2.459939 11 C px Vector 226 Occ=0.000000D+00 E= 1.214409D+00 MO Center= 6.9D-02, 1.1D-01, 1.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.493619 7 C s 39 -6.129601 2 N s 426 5.826719 16 N s 165 5.407837 7 C s 99 -4.960323 4 C py 132 4.903094 5 C py 223 4.844035 9 C s 130 -4.347489 5 C s 281 4.253253 11 C s 133 4.209089 5 C pz Vector 227 Occ=0.000000D+00 E= 1.226887D+00 MO Center= -5.4D-01, -9.0D-01, -4.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.034284 2 N s 72 -7.998432 3 O s 39 6.371247 2 N s 165 -6.068815 7 C s 281 5.890037 11 C s 103 5.393966 4 C py 194 -5.239177 8 C s 287 -4.970406 11 C py 314 4.518775 12 N s 14 -4.102968 1 O s Vector 228 Occ=0.000000D+00 E= 1.228983D+00 MO Center= 3.1D-01, 1.3D+00, 3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.759223 9 C s 252 -6.022021 10 C s 194 -5.317488 8 C s 253 4.848247 10 C px 126 4.550022 5 C s 97 -4.089779 4 C s 310 -4.109281 12 N s 225 -3.933083 9 C py 201 -3.410703 8 C pz 200 2.747610 8 C py Vector 229 Occ=0.000000D+00 E= 1.232249D+00 MO Center= 1.1D+00, 3.6D-01, 2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -5.227508 14 O s 165 5.180368 7 C s 169 4.393726 7 C s 316 -3.803079 12 N py 194 3.708907 8 C s 312 -3.601706 12 N py 126 -3.293145 5 C s 426 -3.286499 16 N s 310 3.218583 12 N s 14 3.089419 1 O s Vector 230 Occ=0.000000D+00 E= 1.238888D+00 MO Center= -7.5D-02, 8.4D-01, 2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 12.047218 16 N s 314 6.829940 12 N s 169 5.960011 7 C s 488 -5.549446 18 O s 200 -5.419396 8 C py 281 4.658406 11 C s 459 -4.412441 17 O s 343 -4.372888 13 O s 133 4.060167 5 C pz 130 -4.038380 5 C s Vector 231 Occ=0.000000D+00 E= 1.241651D+00 MO Center= 6.1D-01, 4.7D-01, 3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 16.228264 10 C s 281 -10.719175 11 C s 283 -6.603928 11 C py 253 -6.307681 10 C px 39 6.207765 2 N s 225 4.925041 9 C py 99 4.796459 4 C py 546 -4.327046 23 H s 195 -4.208348 8 C px 169 3.767583 7 C s Vector 232 Occ=0.000000D+00 E= 1.249126D+00 MO Center= 8.4D-02, 1.9D-01, 7.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.429826 5 C s 281 6.956516 11 C s 97 -6.193610 4 C s 194 -5.601817 8 C s 99 -4.609182 4 C py 253 4.321676 10 C px 426 4.308931 16 N s 223 4.284327 9 C s 310 -4.130145 12 N s 132 3.422596 5 C py Vector 233 Occ=0.000000D+00 E= 1.257969D+00 MO Center= -6.7D-01, -4.2D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.667661 8 C s 43 -6.972516 2 N s 14 6.926254 1 O s 281 -6.388264 11 C s 97 6.304056 4 C s 126 -5.332585 5 C s 310 5.138519 12 N s 252 -5.105366 10 C s 314 4.828317 12 N s 372 -4.806915 14 O s Vector 234 Occ=0.000000D+00 E= 1.260558D+00 MO Center= 2.2D-01, 2.0D-01, -6.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.373086 9 C s 194 -12.162712 8 C s 169 -7.336704 7 C s 97 -5.749763 4 C s 126 5.674692 5 C s 310 -5.461246 12 N s 253 5.413594 10 C px 459 -5.302664 17 O s 372 -5.065645 14 O s 165 -5.025357 7 C s Vector 235 Occ=0.000000D+00 E= 1.265056D+00 MO Center= 7.7D-01, -8.9D-03, 9.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.220074 8 C s 372 -7.854132 14 O s 314 7.706105 12 N s 43 -6.897003 2 N s 223 -6.027378 9 C s 72 4.931474 3 O s 310 4.841352 12 N s 426 -3.923367 16 N s 224 3.708533 9 C px 257 -3.476151 10 C px Vector 236 Occ=0.000000D+00 E= 1.269577D+00 MO Center= -6.3D-01, 5.5D-01, 6.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -8.774996 18 O s 72 8.469388 3 O s 431 -6.271423 16 N px 223 5.971551 9 C s 44 5.931566 2 N px 169 -5.752617 7 C s 343 -5.016677 13 O s 316 4.895887 12 N py 430 4.842491 16 N s 14 -4.805517 1 O s Vector 237 Occ=0.000000D+00 E= 1.283293D+00 MO Center= -3.7D-01, -6.7D-01, -3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 8.062857 10 C s 430 7.150407 16 N s 223 -6.658894 9 C s 169 6.620528 7 C s 97 -6.177230 4 C s 488 -5.702543 18 O s 195 5.533056 8 C px 130 -5.360543 5 C s 426 5.194465 16 N s 199 5.133345 8 C px Vector 238 Occ=0.000000D+00 E= 1.288420D+00 MO Center= -4.6D-01, -5.9D-01, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.810844 2 N s 459 7.994328 17 O s 14 -7.938421 1 O s 39 7.903986 2 N s 126 -7.106486 5 C s 488 -7.034062 18 O s 372 -6.816236 14 O s 169 6.646644 7 C s 99 6.284243 4 C py 281 -6.284573 11 C s Vector 239 Occ=0.000000D+00 E= 1.290839D+00 MO Center= -5.4D-02, -3.6D-01, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.040885 5 C s 314 6.849088 12 N s 459 6.823617 17 O s 372 -6.647083 14 O s 43 -5.897479 2 N s 97 -5.128432 4 C s 194 -4.994424 8 C s 252 4.938667 10 C s 432 -4.960483 16 N py 131 -4.400711 5 C px Vector 240 Occ=0.000000D+00 E= 1.299076D+00 MO Center= -1.6D-01, -2.4D-01, -8.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.331890 12 N s 169 9.413104 7 C s 72 8.242445 3 O s 343 -7.959759 13 O s 97 6.696648 4 C s 281 -6.346120 11 C s 488 5.730887 18 O s 44 5.567284 2 N px 14 -5.318300 1 O s 310 5.189676 12 N s Vector 241 Occ=0.000000D+00 E= 1.302651D+00 MO Center= -5.9D-01, -6.8D-01, -6.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.942401 5 C s 165 -9.550335 7 C s 169 -8.446004 7 C s 314 -6.569436 12 N s 43 6.275994 2 N s 343 5.961276 13 O s 133 -4.263708 5 C pz 257 3.919999 10 C px 130 3.894734 5 C s 103 3.640881 4 C py Vector 242 Occ=0.000000D+00 E= 1.311975D+00 MO Center= 1.9D-01, 3.7D-01, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.420984 8 C s 281 -9.343429 11 C s 343 8.146383 13 O s 223 -7.583509 9 C s 252 6.099234 10 C s 314 -4.713766 12 N s 283 -4.401390 11 C py 316 -4.414765 12 N py 195 4.256660 8 C px 224 3.806969 9 C px Vector 243 Occ=0.000000D+00 E= 1.318007D+00 MO Center= -1.1D+00, 6.5D-01, -2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.383286 17 O s 488 -7.985664 18 O s 223 -7.610159 9 C s 126 -7.212935 5 C s 430 -6.398712 16 N s 314 6.322579 12 N s 194 5.432211 8 C s 397 5.116635 15 O s 97 4.995425 4 C s 254 4.793862 10 C py Vector 244 Occ=0.000000D+00 E= 1.334237D+00 MO Center= 1.2D-01, 2.1D-01, -5.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 21.232556 11 C s 169 12.890365 7 C s 252 -8.527550 10 C s 72 7.652464 3 O s 343 7.566463 13 O s 314 -7.038150 12 N s 430 6.973759 16 N s 133 6.852571 5 C pz 223 -6.786190 9 C s 253 6.180764 10 C px Vector 245 Occ=0.000000D+00 E= 1.339051D+00 MO Center= 3.2D-01, 5.1D-02, 8.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 20.368750 4 C s 254 13.347204 10 C py 282 10.256431 11 C px 43 -10.057774 2 N s 224 -9.143612 9 C px 194 -8.524934 8 C s 223 -7.480243 9 C s 225 6.084306 9 C py 98 5.844452 4 C px 14 5.071530 1 O s Vector 246 Occ=0.000000D+00 E= 1.341004D+00 MO Center= -4.0D-01, -4.9D-01, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.168305 7 C s 43 10.417663 2 N s 14 -9.970857 1 O s 133 7.412350 5 C pz 252 -7.289510 10 C s 130 -6.168970 5 C s 314 5.933714 12 N s 223 5.717170 9 C s 72 4.799194 3 O s 343 -4.655640 13 O s Vector 247 Occ=0.000000D+00 E= 1.354399D+00 MO Center= 4.8D-02, 3.2D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 13.921359 16 N s 223 -12.224162 9 C s 488 -9.853453 18 O s 126 8.404415 5 C s 372 -7.294624 14 O s 252 -6.779472 10 C s 195 6.383566 8 C px 281 5.816034 11 C s 316 -5.772430 12 N py 455 5.543695 17 O s Vector 248 Occ=0.000000D+00 E= 1.356661D+00 MO Center= -6.2D-01, -1.3D+00, -3.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.253271 2 N s 126 -8.514790 5 C s 430 8.409639 16 N s 68 7.214759 3 O s 14 -6.958463 1 O s 372 -6.303328 14 O s 459 -5.999299 17 O s 103 5.764385 4 C py 314 5.239687 12 N s 281 -5.162248 11 C s Vector 249 Occ=0.000000D+00 E= 1.368574D+00 MO Center= 5.8D-01, 1.7D-01, 3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.560355 1 O s 430 7.782703 16 N s 459 -7.316742 17 O s 98 6.734938 4 C px 252 -6.678977 10 C s 282 6.611577 11 C px 126 6.539488 5 C s 372 -6.322715 14 O s 314 6.156963 12 N s 195 -5.344049 8 C px Vector 250 Occ=0.000000D+00 E= 1.376953D+00 MO Center= -4.5D-01, 1.4D+00, -1.9D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.845577 16 N s 459 -12.157026 17 O s 169 10.748069 7 C s 43 8.833465 2 N s 126 -7.373015 5 C s 484 7.036223 18 O s 432 6.836101 16 N py 200 -6.623907 8 C py 199 6.498899 8 C px 130 -5.904881 5 C s Vector 251 Occ=0.000000D+00 E= 1.378605D+00 MO Center= 3.5D-01, 9.2D-03, 2.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.988435 11 C s 314 -9.244498 12 N s 43 -8.514384 2 N s 343 8.502949 13 O s 72 7.785774 3 O s 98 -7.181149 4 C px 97 -6.675385 4 C s 225 5.985341 9 C py 257 5.404719 10 C px 252 5.208748 10 C s Vector 252 Occ=0.000000D+00 E= 1.386093D+00 MO Center= -1.9D-01, -7.1D-01, -1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.293245 4 C s 223 -10.082386 9 C s 281 -9.307263 11 C s 282 9.070813 11 C px 14 7.727409 1 O s 254 7.585676 10 C py 252 -7.313319 10 C s 430 -7.262986 16 N s 98 7.085074 4 C px 459 6.657524 17 O s Vector 253 Occ=0.000000D+00 E= 1.393749D+00 MO Center= 6.3D-01, 4.8D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.550143 12 N s 343 -11.249277 13 O s 223 -7.993586 9 C s 339 6.978861 13 O s 488 -6.977823 18 O s 257 -5.557200 10 C px 430 5.543415 16 N s 316 4.762683 12 N py 254 -4.576830 10 C py 281 -4.357799 11 C s Vector 254 Occ=0.000000D+00 E= 1.404271D+00 MO Center= 1.4D-02, 6.1D-01, -1.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.443099 7 C s 314 -13.065637 12 N s 372 12.245616 14 O s 97 12.147659 4 C s 194 11.991574 8 C s 281 -10.220546 11 C s 126 -8.567265 5 C s 252 8.198223 10 C s 257 7.079919 10 C px 133 7.035893 5 C pz Vector 255 Occ=0.000000D+00 E= 1.411282D+00 MO Center= -5.4D-01, 2.7D-01, -3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 10.013331 17 O s 225 -7.810538 9 C py 223 7.636654 9 C s 126 7.345811 5 C s 72 7.179420 3 O s 132 -7.050981 5 C py 14 -6.711438 1 O s 44 6.600709 2 N px 252 -6.573117 10 C s 281 5.494135 11 C s Vector 256 Occ=0.000000D+00 E= 1.422295D+00 MO Center= -5.3D-01, -3.1D-02, -3.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.623742 18 O s 223 9.360262 9 C s 43 -9.197398 2 N s 97 8.740709 4 C s 459 -8.339905 17 O s 431 7.854713 16 N px 169 -6.387018 7 C s 165 -6.336338 7 C s 372 6.157882 14 O s 316 5.854171 12 N py Vector 257 Occ=0.000000D+00 E= 1.428718D+00 MO Center= -4.2D-01, -2.8D-02, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -17.762004 4 C s 43 16.575243 2 N s 488 10.068816 18 O s 126 8.176984 5 C s 397 7.857775 15 O s 14 -7.804127 1 O s 430 -7.504530 16 N s 225 -6.209546 9 C py 103 5.561998 4 C py 431 5.585676 16 N px Vector 258 Occ=0.000000D+00 E= 1.433268D+00 MO Center= -4.0D-01, -1.4D-01, -3.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.998444 2 N s 459 10.625660 17 O s 72 -9.822650 3 O s 488 -7.108094 18 O s 431 -5.769773 16 N px 68 5.568158 3 O s 430 -5.308204 16 N s 44 -5.105002 2 N px 455 -4.711496 17 O s 223 4.650208 9 C s Vector 259 Occ=0.000000D+00 E= 1.437289D+00 MO Center= -3.5D-01, -6.8D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.115236 5 C s 194 -15.780940 8 C s 72 -11.540641 3 O s 314 -10.430473 12 N s 14 10.229014 1 O s 44 -8.882544 2 N px 257 6.838468 10 C px 97 -6.772005 4 C s 165 6.370512 7 C s 430 6.226405 16 N s Vector 260 Occ=0.000000D+00 E= 1.442607D+00 MO Center= -9.4D-01, -2.1D-01, -5.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 19.088306 16 N s 281 -11.388766 11 C s 488 -9.619233 18 O s 72 9.436159 3 O s 44 7.639133 2 N px 169 7.459613 7 C s 254 -6.220611 10 C py 194 -5.423996 8 C s 165 5.391948 7 C s 43 -5.335670 2 N s Vector 261 Occ=0.000000D+00 E= 1.449041D+00 MO Center= 3.5D-01, -9.4D-02, 5.8D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 11.364419 10 C py 281 8.363135 11 C s 194 -6.698526 8 C s 14 5.799972 1 O s 430 5.448328 16 N s 283 4.642636 11 C py 224 -3.992530 9 C px 72 -3.905527 3 O s 44 -3.527864 2 N px 397 3.454280 15 O s Vector 262 Occ=0.000000D+00 E= 1.454297D+00 MO Center= 5.8D-01, -1.5D-01, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 14.524698 14 O s 316 13.256927 12 N py 281 12.623358 11 C s 343 -11.528408 13 O s 223 -8.351582 9 C s 430 7.664519 16 N s 194 7.417117 8 C s 488 -7.035000 18 O s 368 -6.498733 14 O s 14 6.098395 1 O s Vector 263 Occ=0.000000D+00 E= 1.463505D+00 MO Center= -3.8D-01, -6.9D-02, -7.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.144297 7 C s 97 15.694984 4 C s 126 -14.231574 5 C s 194 13.747184 8 C s 165 11.465286 7 C s 130 -10.498192 5 C s 133 10.531004 5 C pz 314 10.308754 12 N s 372 -7.234615 14 O s 257 -6.592134 10 C px Vector 264 Occ=0.000000D+00 E= 1.476496D+00 MO Center= 7.3D-01, 6.5D-02, 4.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 -12.289906 12 N py 194 12.202422 8 C s 343 11.852733 13 O s 430 -10.939927 16 N s 254 -8.906058 10 C py 223 8.314859 9 C s 372 -7.921000 14 O s 165 -7.404162 7 C s 72 -7.093436 3 O s 286 -6.906488 11 C px Vector 265 Occ=0.000000D+00 E= 1.486894D+00 MO Center= 1.6D-02, -4.7D-01, -3.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.878490 4 C s 281 -11.341504 11 C s 126 -10.295119 5 C s 194 9.675275 8 C s 169 -8.814712 7 C s 165 -7.102805 7 C s 223 -6.997058 9 C s 314 6.649184 12 N s 282 6.603403 11 C px 195 5.950244 8 C px Vector 266 Occ=0.000000D+00 E= 1.492913D+00 MO Center= 2.7D-01, 2.4D-01, 4.3D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.621739 9 C s 194 -7.044527 8 C s 97 -6.967652 4 C s 165 6.104812 7 C s 252 -5.250717 10 C s 372 -5.062061 14 O s 225 -4.960972 9 C py 397 4.560128 15 O s 368 4.339920 14 O s 430 4.224696 16 N s Vector 267 Occ=0.000000D+00 E= 1.496504D+00 MO Center= -3.2D-01, 1.2D-01, -7.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.236192 5 C s 223 6.722170 9 C s 254 -6.572265 10 C py 169 -6.090108 7 C s 281 -6.001881 11 C s 97 -5.702051 4 C s 224 4.553293 9 C px 196 4.436920 8 C py 426 -4.359686 16 N s 133 -4.130361 5 C pz Vector 268 Occ=0.000000D+00 E= 1.506809D+00 MO Center= -1.5D-01, -8.0D-01, -3.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.348254 5 C s 282 12.264776 11 C px 98 12.106484 4 C px 254 9.745166 10 C py 223 -9.197387 9 C s 281 -8.302044 11 C s 97 8.075420 4 C s 14 -6.704827 1 O s 10 6.662331 1 O s 100 6.302134 4 C pz Vector 269 Occ=0.000000D+00 E= 1.510622D+00 MO Center= -2.1D-01, 1.8D-01, -2.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 19.173532 10 C s 97 18.310353 4 C s 126 -17.962060 5 C s 281 -11.126344 11 C s 430 9.365610 16 N s 127 -7.939918 5 C px 459 -7.435918 17 O s 223 -7.045986 9 C s 225 6.459124 9 C py 253 -6.158132 10 C px Vector 270 Occ=0.000000D+00 E= 1.516735D+00 MO Center= 1.1D-01, -9.2D-01, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -11.190899 7 C s 72 10.909174 3 O s 43 -9.448986 2 N s 44 9.490396 2 N px 102 -8.592879 4 C px 126 8.278409 5 C s 165 -8.290472 7 C s 343 -7.919940 13 O s 316 7.495197 12 N py 254 7.120214 10 C py Vector 271 Occ=0.000000D+00 E= 1.526396D+00 MO Center= -1.6D-01, -4.7D-02, -8.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.093623 7 C s 430 8.668734 16 N s 459 -8.359153 17 O s 14 -5.979730 1 O s 43 5.482738 2 N s 432 5.301404 16 N py 194 -5.036412 8 C s 165 4.997388 7 C s 130 -4.640238 5 C s 200 -4.643568 8 C py Vector 272 Occ=0.000000D+00 E= 1.535021D+00 MO Center= -1.3D-01, 1.4D+00, 1.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 27.452311 9 C s 252 -19.555609 10 C s 281 11.129209 11 C s 194 -9.105620 8 C s 546 9.025377 23 H s 401 -7.903521 15 O s 488 -7.715085 18 O s 253 7.460000 10 C px 195 -7.205666 8 C px 455 -5.882926 17 O s Vector 273 Occ=0.000000D+00 E= 1.543997D+00 MO Center= -5.6D-01, 2.0D-01, -7.8D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 20.333977 5 C s 195 9.399670 8 C px 224 7.552207 9 C px 98 7.189271 4 C px 99 -6.631113 4 C py 14 -6.079797 1 O s 43 6.096086 2 N s 281 -6.109075 11 C s 223 -6.058298 9 C s 197 5.360264 8 C pz Vector 274 Occ=0.000000D+00 E= 1.548090D+00 MO Center= -1.2D-01, -2.3D-01, 3.5D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 22.575013 10 C s 281 -17.626430 11 C s 126 -17.264415 5 C s 97 16.407911 4 C s 283 -7.254896 11 C py 169 6.953456 7 C s 98 6.831807 4 C px 196 -6.511917 8 C py 195 -6.107811 8 C px 484 5.813863 18 O s Vector 275 Occ=0.000000D+00 E= 1.584846D+00 MO Center= -4.1D-01, 4.8D-01, -2.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -16.270476 9 C s 126 15.042034 5 C s 97 -12.994336 4 C s 194 11.263936 8 C s 281 10.050460 11 C s 99 -8.220395 4 C py 430 -7.233449 16 N s 195 5.878496 8 C px 283 5.437224 11 C py 129 4.855962 5 C pz Vector 276 Occ=0.000000D+00 E= 1.591088D+00 MO Center= -2.4D-01, -3.0D-01, -4.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -15.386647 11 C s 97 15.020453 4 C s 194 10.761677 8 C s 223 -10.688630 9 C s 252 7.790712 10 C s 98 6.422635 4 C px 282 6.082659 11 C px 195 4.813572 8 C px 224 4.505185 9 C px 165 -4.314159 7 C s Vector 277 Occ=0.000000D+00 E= 1.593281D+00 MO Center= 2.8D-01, -1.9D-01, 1.7D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 24.358055 11 C s 252 -17.449810 10 C s 165 -10.444839 7 C s 254 9.227060 10 C py 283 7.527297 11 C py 169 -7.154785 7 C s 430 -6.668802 16 N s 97 -6.073286 4 C s 194 5.561145 8 C s 129 -4.859475 5 C pz Vector 278 Occ=0.000000D+00 E= 1.602375D+00 MO Center= -4.7D-01, 1.8D-01, -3.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 25.329435 9 C s 126 23.968704 5 C s 194 -22.068879 8 C s 252 -20.245881 10 C s 169 -13.155006 7 C s 225 -10.942064 9 C py 43 -9.386452 2 N s 196 7.738667 8 C py 130 7.033962 5 C s 397 6.903153 15 O s Vector 279 Occ=0.000000D+00 E= 1.612103D+00 MO Center= 1.2D-01, 5.1D-01, 6.9D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 16.190730 8 C s 223 -16.214875 9 C s 126 -12.035708 5 C s 252 8.789157 10 C s 165 -7.871537 7 C s 169 -7.478156 7 C s 224 6.236155 9 C px 195 6.061679 8 C px 397 -5.751882 15 O s 225 5.576340 9 C py Vector 280 Occ=0.000000D+00 E= 1.620802D+00 MO Center= -6.4D-01, 5.6D-01, -6.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.219029 11 C s 169 -11.752937 7 C s 126 10.439867 5 C s 252 -9.052442 10 C s 97 -8.550666 4 C s 194 -8.592376 8 C s 130 7.573473 5 C s 133 -5.093150 5 C pz 99 -4.608636 4 C py 430 -4.396284 16 N s Vector 281 Occ=0.000000D+00 E= 1.625740D+00 MO Center= -7.2D-01, -6.1D-01, -5.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.690622 5 C s 223 -8.228856 9 C s 99 -7.623825 4 C py 283 6.201220 11 C py 254 6.093797 10 C py 252 -5.702824 10 C s 165 5.599831 7 C s 39 -5.313338 2 N s 129 4.875540 5 C pz 195 4.861332 8 C px Vector 282 Occ=0.000000D+00 E= 1.637241D+00 MO Center= -5.0D-01, -3.7D-01, -3.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.030539 5 C s 430 -6.254522 16 N s 196 5.870062 8 C py 426 -5.264462 16 N s 169 -5.045959 7 C s 225 -4.626847 9 C py 127 4.472857 5 C px 281 -4.481267 11 C s 130 4.282158 5 C s 165 -4.163611 7 C s Vector 283 Occ=0.000000D+00 E= 1.643823D+00 MO Center= -1.8D-01, -5.2D-01, -5.7D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.331715 5 C s 194 -13.214210 8 C s 223 10.660629 9 C s 252 -8.727241 10 C s 196 7.555232 8 C py 225 -5.855314 9 C py 426 -4.578727 16 N s 99 -4.400938 4 C py 169 4.386401 7 C s 397 4.346349 15 O s Vector 284 Occ=0.000000D+00 E= 1.659883D+00 MO Center= -7.7D-01, -1.4D-01, -5.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.960892 5 C s 281 10.768141 11 C s 252 -10.180314 10 C s 169 8.609459 7 C s 194 -6.329580 8 C s 196 5.871625 8 C py 165 5.272918 7 C s 130 -4.919333 5 C s 314 4.168617 12 N s 128 4.089393 5 C py Vector 285 Occ=0.000000D+00 E= 1.668369D+00 MO Center= 1.6D+00, 4.1D-02, 4.6D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.726278 5 C s 128 4.781297 5 C py 223 -3.996971 9 C s 97 3.819228 4 C s 43 -3.275694 2 N s 484 -3.250646 18 O s 196 3.220702 8 C py 195 3.074920 8 C px 455 2.853469 17 O s 98 -2.541818 4 C px Vector 286 Occ=0.000000D+00 E= 1.678177D+00 MO Center= 1.7D-01, 1.2D-01, -2.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.901456 4 C s 126 -7.180657 5 C s 43 -6.033999 2 N s 224 -5.792392 9 C px 195 -5.282866 8 C px 129 -5.084093 5 C pz 98 -4.895120 4 C px 430 -3.322296 16 N s 128 3.145876 5 C py 93 -3.057141 4 C s Vector 287 Occ=0.000000D+00 E= 1.684868D+00 MO Center= -3.1D-01, -9.9D-02, -3.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.814951 11 C s 223 -6.382711 9 C s 254 5.763885 10 C py 426 5.171636 16 N s 126 -4.994348 5 C s 165 -4.683247 7 C s 39 -4.601275 2 N s 430 4.580543 16 N s 252 4.527447 10 C s 196 -4.332451 8 C py Vector 288 Occ=0.000000D+00 E= 1.693852D+00 MO Center= -1.8D-01, 2.7D-01, -4.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.675244 5 C s 281 -8.048504 11 C s 165 -5.273317 7 C s 426 -4.993499 16 N s 122 -4.792154 5 C s 169 -4.733028 7 C s 310 4.316425 12 N s 196 4.110670 8 C py 145 -3.762389 5 C dzz 430 3.620671 16 N s Vector 289 Occ=0.000000D+00 E= 1.715438D+00 MO Center= -9.6D-01, -1.4D-01, -5.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.266572 8 C s 281 -8.701953 11 C s 97 7.413032 4 C s 126 6.803349 5 C s 426 -6.426159 16 N s 98 4.487284 4 C px 225 -4.484971 9 C py 252 4.381546 10 C s 43 -3.621756 2 N s 196 3.606110 8 C py Vector 290 Occ=0.000000D+00 E= 1.722662D+00 MO Center= -3.3D-01, -5.8D-01, -3.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.304475 9 C s 126 -8.972721 5 C s 281 8.556441 11 C s 225 -7.597676 9 C py 252 -7.616425 10 C s 426 -7.421948 16 N s 169 5.006172 7 C s 196 4.957687 8 C py 165 4.236830 7 C s 195 -4.190643 8 C px Vector 291 Occ=0.000000D+00 E= 1.727901D+00 MO Center= -1.7D-01, -1.0D+00, -1.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.880012 5 C s 194 -14.775751 8 C s 223 11.713870 9 C s 97 -9.529995 4 C s 281 8.552068 11 C s 39 8.184264 2 N s 252 -6.546303 10 C s 310 -5.593765 12 N s 253 5.069691 10 C px 224 -4.754730 9 C px Vector 292 Occ=0.000000D+00 E= 1.746778D+00 MO Center= 3.7D-01, -6.4D-01, -1.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.212078 9 C s 194 -9.402813 8 C s 310 -8.624615 12 N s 253 7.128813 10 C px 224 -6.590912 9 C px 126 -6.503290 5 C s 195 -5.677088 8 C px 225 -4.720535 9 C py 43 -4.538345 2 N s 397 4.232958 15 O s Vector 293 Occ=0.000000D+00 E= 1.762355D+00 MO Center= -9.8D-01, -5.6D-02, -6.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 13.649559 10 C s 223 -9.722459 9 C s 225 7.774212 9 C py 194 7.426409 8 C s 98 -7.226767 4 C px 283 -6.831891 11 C py 397 -6.116966 15 O s 253 -5.893393 10 C px 99 5.394653 4 C py 196 -5.039768 8 C py Vector 294 Occ=0.000000D+00 E= 1.776552D+00 MO Center= -7.8D-01, -6.4D-02, -7.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 -7.313353 9 C py 254 -7.341793 10 C py 196 6.911908 8 C py 126 5.851457 5 C s 224 5.366720 9 C px 282 -5.194042 11 C px 223 4.884370 9 C s 98 -4.299966 4 C px 194 -4.142043 8 C s 197 4.046490 8 C pz Vector 295 Occ=0.000000D+00 E= 1.792587D+00 MO Center= 1.3D-01, 9.6D-01, 1.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.195170 4 C s 196 8.029170 8 C py 169 -7.718531 7 C s 281 -7.721847 11 C s 427 -6.512977 16 N px 430 -5.323432 16 N s 484 -4.813067 18 O s 225 -4.380575 9 C py 165 -4.278179 7 C s 130 4.206162 5 C s Vector 296 Occ=0.000000D+00 E= 1.805255D+00 MO Center= -5.0D-01, 1.2D-01, -3.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 22.064815 5 C s 122 -7.123441 5 C s 140 -5.103650 5 C dxx 127 4.918557 5 C px 281 -4.608865 11 C s 224 4.436251 9 C px 39 -4.318077 2 N s 145 -3.986885 5 C dzz 196 3.887107 8 C py 165 -3.661090 7 C s Vector 297 Occ=0.000000D+00 E= 1.821232D+00 MO Center= 3.5D-01, -2.1D-01, -2.7D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.926137 11 C s 310 -7.228005 12 N s 224 -5.812503 9 C px 253 5.724438 10 C px 195 -5.567968 8 C px 126 4.824772 5 C s 196 -4.739305 8 C py 39 -4.557220 2 N s 223 4.561858 9 C s 99 -4.387155 4 C py Vector 298 Occ=0.000000D+00 E= 1.826475D+00 MO Center= 7.9D-01, -2.2D-01, 1.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.226856 10 C s 165 -3.497845 7 C s 131 -3.295124 5 C px 126 -2.979192 5 C s 97 2.912715 4 C s 98 -2.860586 4 C px 282 -2.338332 11 C px 254 -2.150342 10 C py 41 -2.039544 2 N py 546 2.020395 23 H s Vector 299 Occ=0.000000D+00 E= 1.846246D+00 MO Center= -3.4D-01, 3.0D-01, -1.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.404726 9 C s 426 -8.003372 16 N s 195 -6.068768 8 C px 97 -5.841986 4 C s 225 -4.805182 9 C py 196 4.375711 8 C py 310 -4.342560 12 N s 126 3.830274 5 C s 428 3.794642 16 N py 397 3.477090 15 O s Vector 300 Occ=0.000000D+00 E= 1.857481D+00 MO Center= -1.1D+00, -5.7D-02, -1.1D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 15.141286 7 C s 126 -12.752971 5 C s 161 -7.464169 7 C s 223 6.036438 9 C s 182 -5.485121 7 C dyy 179 -4.841490 7 C dxx 122 4.778640 5 C s 102 4.208405 4 C px 168 4.122996 7 C pz 143 3.950039 5 C dyy Vector 301 Occ=0.000000D+00 E= 1.868439D+00 MO Center= -6.6D-01, 1.1D-01, -2.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.410861 10 C s 126 5.845833 5 C s 223 -5.518646 9 C s 225 5.003529 9 C py 97 3.699193 4 C s 281 -3.360241 11 C s 122 -3.272305 5 C s 196 -3.062478 8 C py 397 -2.921616 15 O s 140 -2.763576 5 C dxx Vector 302 Occ=0.000000D+00 E= 1.894865D+00 MO Center= 3.7D-01, -3.5D-01, 2.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.694367 9 C s 126 6.518634 5 C s 281 5.503238 11 C s 253 5.207556 10 C px 426 -4.464274 16 N s 196 4.321074 8 C py 310 -4.318384 12 N s 195 -4.154877 8 C px 311 4.016605 12 N px 428 3.802169 16 N py Vector 303 Occ=0.000000D+00 E= 1.919520D+00 MO Center= -1.1D+00, -3.8D-01, -7.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.944467 5 C s 223 9.385522 9 C s 194 -8.582023 8 C s 281 7.891780 11 C s 252 -7.287717 10 C s 253 5.808455 10 C px 165 -5.733498 7 C s 97 -5.426274 4 C s 225 -4.342451 9 C py 161 3.921058 7 C s Vector 304 Occ=0.000000D+00 E= 1.951276D+00 MO Center= -1.5D-02, -1.3D+00, -1.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 12.227615 10 C px 310 -10.649167 12 N s 194 -10.524908 8 C s 223 10.287366 9 C s 126 8.778117 5 C s 39 7.908959 2 N s 97 -7.879887 4 C s 99 7.683798 4 C py 225 -7.218240 9 C py 252 -6.017855 10 C s Vector 305 Occ=0.000000D+00 E= 1.968023D+00 MO Center= 4.4D-01, -1.6D-01, 1.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.817442 5 C s 165 -4.589795 7 C s 310 -4.602740 12 N s 122 -4.202365 5 C s 97 -4.125593 4 C s 43 4.093995 2 N s 140 -4.003333 5 C dxx 430 3.822491 16 N s 39 -3.490196 2 N s 130 -3.361455 5 C s Vector 306 Occ=0.000000D+00 E= 1.981827D+00 MO Center= -2.0D-01, 5.6D-01, 4.0D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 10.966210 16 N s 196 -9.867989 8 C py 252 6.895419 10 C s 195 6.327801 8 C px 223 -6.253749 9 C s 428 -6.052607 16 N py 427 4.493197 16 N px 39 -4.266046 2 N s 225 4.197909 9 C py 281 -3.745728 11 C s Vector 307 Occ=0.000000D+00 E= 2.001649D+00 MO Center= 1.5D+00, -5.4D-01, 5.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.514675 9 C s 426 -6.030758 16 N s 254 -5.740729 10 C py 39 -5.548772 2 N s 312 5.348150 12 N py 310 -4.718119 12 N s 195 -4.605363 8 C px 368 3.876951 14 O s 41 -3.290384 2 N py 98 -3.119156 4 C px Vector 308 Occ=0.000000D+00 E= 2.023607D+00 MO Center= 1.7D-01, 2.3D-02, 7.0D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -11.033334 16 N s 281 10.232050 11 C s 310 -9.078154 12 N s 253 6.385487 10 C px 126 -5.512094 5 C s 98 -4.286743 4 C px 196 4.288383 8 C py 430 3.907559 16 N s 225 -3.805860 9 C py 128 3.766621 5 C py Vector 309 Occ=0.000000D+00 E= 2.031765D+00 MO Center= 5.2D-01, -9.3D-01, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.527456 2 N s 281 -9.062848 11 C s 426 -8.495750 16 N s 223 8.420980 9 C s 254 -7.399505 10 C py 310 5.867857 12 N s 126 5.768043 5 C s 43 -5.359273 2 N s 225 -5.313259 9 C py 196 5.011312 8 C py Vector 310 Occ=0.000000D+00 E= 2.048765D+00 MO Center= -9.5D-01, -7.9D-01, -2.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.367878 2 N s 426 -8.754985 16 N s 281 8.129016 11 C s 98 -6.107765 4 C px 196 5.283794 8 C py 99 5.189467 4 C py 97 -4.997549 4 C s 282 -4.866298 11 C px 43 -4.686231 2 N s 40 4.174821 2 N px Vector 311 Occ=0.000000D+00 E= 2.056962D+00 MO Center= 2.1D-01, -3.3D-01, 1.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 14.916899 12 N s 39 -12.177394 2 N s 426 -10.385182 16 N s 253 -5.885145 10 C px 97 5.822712 4 C s 195 -5.251072 8 C px 43 4.908836 2 N s 428 4.387715 16 N py 311 -3.978786 12 N px 98 -3.831266 4 C px Vector 312 Occ=0.000000D+00 E= 2.065187D+00 MO Center= -2.0D-01, -1.4D-02, 1.9D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.191724 9 C s 39 12.740666 2 N s 195 -10.137953 8 C px 43 -6.575953 2 N s 99 6.052251 4 C py 310 -5.997653 12 N s 254 -5.619818 10 C py 194 -4.786831 8 C s 224 -4.724746 9 C px 169 -4.105940 7 C s Vector 313 Occ=0.000000D+00 E= 2.083268D+00 MO Center= -1.3D+00, 7.6D-01, -3.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 13.941093 16 N s 194 -9.356299 8 C s 281 9.149109 11 C s 128 8.618456 5 C py 98 -8.452764 4 C px 430 -5.871175 16 N s 282 -5.222925 11 C px 310 -4.536861 12 N s 100 -4.150107 4 C pz 253 4.085449 10 C px Vector 314 Occ=0.000000D+00 E= 2.091680D+00 MO Center= 2.1D-01, 2.1D-01, 1.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.224272 11 C s 254 7.573408 10 C py 310 7.337870 12 N s 98 -6.791813 4 C px 39 -5.253686 2 N s 283 5.063505 11 C py 97 -4.829819 4 C s 196 -4.680256 8 C py 223 -4.271300 9 C s 99 -4.176203 4 C py Vector 315 Occ=0.000000D+00 E= 2.109724D+00 MO Center= 2.2D-02, 9.4D-01, 2.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.329676 11 C s 98 -5.795252 4 C px 169 -5.050104 7 C s 195 -4.935821 8 C px 254 4.710639 10 C py 224 -4.507211 9 C px 196 -3.938509 8 C py 126 -3.897216 5 C s 97 -3.600087 4 C s 253 3.484191 10 C px Vector 316 Occ=0.000000D+00 E= 2.118642D+00 MO Center= -4.3D-01, 1.1D+00, 5.7D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 7.506479 5 C py 401 5.489262 15 O s 546 -5.354638 23 H s 97 5.271104 4 C s 254 -4.905709 10 C py 225 -4.532483 9 C py 196 4.350394 8 C py 194 -4.183087 8 C s 99 3.391858 4 C py 281 -3.261509 11 C s Vector 317 Occ=0.000000D+00 E= 2.143866D+00 MO Center= 3.8D-01, 8.3D-01, 3.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.312207 12 N s 196 4.381925 8 C py 225 -3.938145 9 C py 252 -3.936449 10 C s 129 3.848008 5 C pz 314 -3.546680 12 N s 39 3.274435 2 N s 130 2.968900 5 C s 430 -2.854787 16 N s 97 -2.768780 4 C s Vector 318 Occ=0.000000D+00 E= 2.151803D+00 MO Center= -4.8D-01, 5.0D-01, -9.9D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.873121 5 C s 310 10.143379 12 N s 196 8.495189 8 C py 169 7.439996 7 C s 99 -6.531062 4 C py 281 -6.094591 11 C s 223 -5.311391 9 C s 127 5.182960 5 C px 253 -5.010979 10 C px 426 -4.946133 16 N s Vector 319 Occ=0.000000D+00 E= 2.180880D+00 MO Center= 9.8D-01, -1.2D+00, 3.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.364523 10 C s 169 -3.313730 7 C s 98 3.243038 4 C px 298 2.694545 11 C dyy 126 2.521192 5 C s 194 -2.341408 8 C s 112 2.240964 4 C dxy 295 -2.227598 11 C dxx 269 2.146092 10 C dyy 281 -2.115606 11 C s Vector 320 Occ=0.000000D+00 E= 2.215810D+00 MO Center= 7.2D-01, 1.0D+00, 4.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.198009 11 C s 98 -3.632516 4 C px 282 -3.137918 11 C px 97 -2.974956 4 C s 310 -2.965545 12 N s 253 2.579657 10 C px 223 2.495393 9 C s 39 -2.379649 2 N s 254 -2.151401 10 C py 252 -1.751309 10 C s Vector 321 Occ=0.000000D+00 E= 2.221058D+00 MO Center= -6.7D-01, -2.1D+00, -2.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.059907 9 C s 195 -4.161620 8 C px 281 -4.024134 11 C s 426 -3.626273 16 N s 194 -3.539647 8 C s 254 -3.050808 10 C py 196 2.831416 8 C py 112 -2.533360 4 C dxy 225 -2.349579 9 C py 39 2.280492 2 N s Vector 322 Occ=0.000000D+00 E= 2.272518D+00 MO Center= 3.2D-01, -5.0D-01, 1.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.050963 11 C s 97 -5.314048 4 C s 535 5.073794 22 H s 296 4.999567 11 C dxy 39 -4.278245 2 N s 283 3.448124 11 C py 252 -3.406588 10 C s 298 -3.340136 11 C dyy 254 3.181616 10 C py 112 3.035451 4 C dxy Vector 323 Occ=0.000000D+00 E= 2.316488D+00 MO Center= -5.0D-01, 1.2D+00, 1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 16.089633 16 N s 126 -7.318855 5 C s 196 -6.755406 8 C py 401 -5.271875 15 O s 225 4.802910 9 C py 535 4.210681 22 H s 422 -3.903204 16 N s 546 3.727401 23 H s 266 3.520094 10 C dxx 296 3.481334 11 C dxy Vector 324 Occ=0.000000D+00 E= 2.331549D+00 MO Center= 7.0D-02, 1.9D-01, 2.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.216395 2 N s 310 3.202108 12 N s 238 -3.163053 9 C dxy 43 -2.619298 2 N s 169 -2.235155 7 C s 266 2.239945 10 C dxx 225 2.020877 9 C py 209 -1.991166 8 C dxy 240 -1.881781 9 C dyy 130 1.854827 5 C s Vector 325 Occ=0.000000D+00 E= 2.349570D+00 MO Center= 2.3D-01, 1.8D-01, 2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 5.659842 16 N s 535 -4.313531 22 H s 39 -4.278653 2 N s 225 3.827463 9 C py 196 -3.672182 8 C py 298 3.191111 11 C dyy 43 -3.042493 2 N s 401 -3.057351 15 O s 296 -2.984057 11 C dxy 252 2.834820 10 C s Vector 326 Occ=0.000000D+00 E= 2.362488D+00 MO Center= 3.7D-01, 1.2D+00, 4.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.795922 2 N s 310 -2.043862 12 N s 169 1.843100 7 C s 238 -1.728659 9 C dxy 209 -1.484915 8 C dxy 328 -1.454386 12 N dyz 97 1.405806 4 C s 430 1.299439 16 N s 130 -1.182249 5 C s 194 1.062960 8 C s Vector 327 Occ=0.000000D+00 E= 2.378696D+00 MO Center= -5.2D-01, -1.6D+00, -1.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.108440 7 C s 535 3.125204 22 H s 426 2.755226 16 N s 133 2.665689 5 C pz 43 2.629491 2 N s 130 -2.537405 5 C s 296 2.510038 11 C dxy 298 -2.343884 11 C dyy 266 2.020306 10 C dxx 112 1.948186 4 C dxy Vector 328 Occ=0.000000D+00 E= 2.422676D+00 MO Center= 1.1D+00, -8.0D-02, 4.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.719279 12 N s 281 -3.725140 11 C s 327 -3.260038 12 N dyy 324 -3.199789 12 N dxx 306 -2.825899 12 N s 314 2.691592 12 N s 253 -2.655581 10 C px 426 -2.490589 16 N s 43 -2.363576 2 N s 266 2.201501 10 C dxx Vector 329 Occ=0.000000D+00 E= 2.438464D+00 MO Center= 5.0D-01, -3.3D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.821314 2 N s 223 4.075675 9 C s 126 -2.674212 5 C s 310 -2.642215 12 N s 194 -2.614049 8 C s 99 2.369279 4 C py 53 -2.134786 2 N dxx 195 -1.882376 8 C px 254 -1.771754 10 C py 430 1.778381 16 N s Vector 330 Occ=0.000000D+00 E= 2.477313D+00 MO Center= -3.9D-01, 1.4D+00, 2.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 4.059351 17 O s 126 3.514011 5 C s 209 -3.110753 8 C dxy 223 3.067775 9 C s 238 -2.923738 9 C dxy 440 -2.543371 16 N dxx 211 2.522611 8 C dyy 43 -2.506719 2 N s 310 -2.488258 12 N s 399 -2.431048 15 O py Vector 331 Occ=0.000000D+00 E= 2.512619D+00 MO Center= 7.8D-01, 1.3D+00, 6.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 14.131277 15 O s 426 -7.328276 16 N s 225 -7.189298 9 C py 310 -5.336724 12 N s 196 5.251461 8 C py 398 -4.936527 15 O px 252 -4.883345 10 C s 240 -4.071575 9 C dyy 545 -3.806480 23 H s 430 3.471428 16 N s Vector 332 Occ=0.000000D+00 E= 2.561872D+00 MO Center= -6.4D-01, 1.2D+00, 5.0D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.170856 5 C s 455 -4.924166 17 O s 296 4.134557 11 C dxy 99 -3.879784 4 C py 194 -3.840459 8 C s 112 3.184049 4 C dxy 283 3.196826 11 C py 39 -3.143672 2 N s 238 -3.126481 9 C dxy 484 -3.107823 18 O s Vector 333 Occ=0.000000D+00 E= 2.598385D+00 MO Center= 5.4D-01, 1.7D-01, 3.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.809633 15 O s 225 -3.663644 9 C py 219 -2.910936 9 C s 252 -2.905485 10 C s 310 -2.908271 12 N s 368 2.899907 14 O s 545 -2.788735 23 H s 267 -2.539834 10 C dxy 430 2.500308 16 N s 398 -2.463871 15 O px Vector 334 Occ=0.000000D+00 E= 2.617292D+00 MO Center= 4.1D-01, 1.3D+00, 4.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 6.549129 9 C py 194 5.276519 8 C s 397 -5.180176 15 O s 223 -4.990073 9 C s 401 -4.646458 15 O s 195 4.166088 8 C px 455 4.154602 17 O s 430 4.109564 16 N s 399 3.898083 15 O py 252 3.710362 10 C s Vector 335 Occ=0.000000D+00 E= 2.634640D+00 MO Center= 6.2D-01, 4.7D-01, 4.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.674237 16 N s 455 6.380050 17 O s 339 -4.938748 13 O s 310 4.699081 12 N s 426 -3.787916 16 N s 428 -3.590307 16 N py 10 -3.478492 1 O s 39 3.278241 2 N s 43 -3.213529 2 N s 195 3.194639 8 C px Vector 336 Occ=0.000000D+00 E= 2.643509D+00 MO Center= -8.9D-01, -9.7D-01, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.397492 2 N s 43 -5.946864 2 N s 68 -5.970066 3 O s 169 -5.404422 7 C s 10 -4.887612 1 O s 97 -3.643798 4 C s 69 -2.917404 3 O px 130 2.779705 5 C s 282 -2.480067 11 C px 126 2.362282 5 C s Vector 337 Occ=0.000000D+00 E= 2.657395D+00 MO Center= 7.4D-01, 5.2D-01, 5.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 5.551342 14 O s 455 3.987028 17 O s 310 -3.922000 12 N s 484 -3.881559 18 O s 314 3.532541 12 N s 428 -3.510169 16 N py 195 3.199566 8 C px 427 -3.139393 16 N px 10 -3.016824 1 O s 370 2.864138 14 O py Vector 338 Occ=0.000000D+00 E= 2.665005D+00 MO Center= 7.0D-01, 1.7D-01, 2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.575387 13 O s 312 -5.478418 12 N py 68 -4.901973 3 O s 484 3.994359 18 O s 368 -3.890813 14 O s 128 -3.646427 5 C py 426 -3.231587 16 N s 40 -3.108763 2 N px 39 3.040029 2 N s 132 -2.855734 5 C py Vector 339 Occ=0.000000D+00 E= 2.692169D+00 MO Center= -4.3D-01, 7.4D-01, 9.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.618355 9 C s 484 7.541954 18 O s 195 -7.022657 8 C px 426 -5.686764 16 N s 427 5.333868 16 N px 368 5.287863 14 O s 169 5.180979 7 C s 254 -5.041269 10 C py 312 4.927171 12 N py 455 -4.455884 17 O s Vector 340 Occ=0.000000D+00 E= 2.698018D+00 MO Center= -5.0D-02, -2.1D+00, -5.9D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -8.070746 11 C s 10 7.923638 1 O s 68 -7.131770 3 O s 40 -6.903997 2 N px 98 6.391357 4 C px 312 5.126011 12 N py 339 -4.470962 13 O s 41 4.368579 2 N py 368 4.287147 14 O s 126 4.228983 5 C s Vector 341 Occ=0.000000D+00 E= 2.720799D+00 MO Center= -6.3D-01, 5.9D-01, -1.8D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.806052 8 C s 430 -7.265807 16 N s 126 -5.016244 5 C s 484 -4.519069 18 O s 97 4.185796 4 C s 296 3.969631 11 C dxy 459 3.870050 17 O s 546 -3.531446 23 H s 281 -3.471495 11 C s 314 3.375363 12 N s Vector 342 Occ=0.000000D+00 E= 2.790173D+00 MO Center= -8.5D-02, 1.1D+00, 6.8D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 -5.133771 9 C dxy 223 -5.095843 9 C s 281 -4.980873 11 C s 97 4.806772 4 C s 314 4.208197 12 N s 209 -4.054987 8 C dxy 257 -3.808607 10 C px 195 3.117342 8 C px 252 3.107684 10 C s 372 -3.029985 14 O s Vector 343 Occ=0.000000D+00 E= 2.807026D+00 MO Center= -5.6D-01, -2.0D+00, -1.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.917023 2 N s 281 -5.337979 11 C s 39 4.225469 2 N s 430 -3.802708 16 N s 72 -3.511958 3 O s 14 -3.050959 1 O s 98 2.875714 4 C px 128 -2.743340 5 C py 283 -2.675863 11 C py 112 2.455504 4 C dxy Vector 344 Occ=0.000000D+00 E= 2.838243D+00 MO Center= 1.8D+00, 1.3D-01, 6.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.015536 12 N s 310 5.525712 12 N s 430 -4.200333 16 N s 223 -3.994947 9 C s 97 3.899850 4 C s 426 -3.872132 16 N s 253 -3.552399 10 C px 282 3.441117 11 C px 372 -3.389324 14 O s 43 -3.145802 2 N s Vector 345 Occ=0.000000D+00 E= 2.859021D+00 MO Center= 6.9D-01, 6.4D-02, 2.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.874052 9 C s 97 -4.844074 4 C s 267 -4.228551 10 C dxy 169 -4.073500 7 C s 310 -3.538081 12 N s 314 -3.547204 12 N s 194 -3.393488 8 C s 219 -3.341273 9 C s 39 3.185970 2 N s 430 -3.158080 16 N s Vector 346 Occ=0.000000D+00 E= 2.903161D+00 MO Center= -3.4D-01, -1.1D-01, -2.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.078113 7 C s 43 5.713835 2 N s 397 4.967378 15 O s 130 -4.926493 5 C s 102 4.113291 4 C px 133 4.091794 5 C pz 39 4.020700 2 N s 281 -3.950968 11 C s 72 -3.803393 3 O s 225 -3.774256 9 C py Vector 347 Occ=0.000000D+00 E= 2.933147D+00 MO Center= -7.5D-01, 8.8D-01, -5.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.237171 5 C s 169 5.416698 7 C s 426 5.011369 16 N s 397 -4.427554 15 O s 430 3.757439 16 N s 133 3.384050 5 C pz 130 -3.114943 5 C s 223 -2.599670 9 C s 488 -2.608156 18 O s 545 2.568770 23 H s Vector 348 Occ=0.000000D+00 E= 2.951741D+00 MO Center= 9.3D-03, 2.3D-02, -2.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.242297 5 C s 224 4.456939 9 C px 169 -4.307407 7 C s 430 -4.013383 16 N s 281 -3.657429 11 C s 397 3.545408 15 O s 195 3.494915 8 C px 199 -3.198416 8 C px 97 -2.845997 4 C s 196 2.789749 8 C py Vector 349 Occ=0.000000D+00 E= 2.980233D+00 MO Center= -2.9D-01, -2.2D-01, -7.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.989007 5 C s 281 -6.957774 11 C s 194 -5.770985 8 C s 98 5.607824 4 C px 196 4.959632 8 C py 169 -3.806382 7 C s 282 3.639007 11 C px 430 -3.387345 16 N s 130 3.010562 5 C s 197 2.904539 8 C pz Vector 350 Occ=0.000000D+00 E= 3.016304D+00 MO Center= 1.7D-01, 1.5D-01, -2.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.828043 5 C s 223 -4.189355 9 C s 98 3.707489 4 C px 43 -3.186327 2 N s 195 3.093829 8 C px 397 3.023888 15 O s 281 -2.486702 11 C s 282 2.425520 11 C px 97 -2.334235 4 C s 130 2.336175 5 C s Vector 351 Occ=0.000000D+00 E= 3.027849D+00 MO Center= 2.2D-02, -2.4D-01, -4.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.298839 4 C s 281 -6.256444 11 C s 126 -5.664764 5 C s 252 4.492180 10 C s 253 -3.269105 10 C px 430 3.281747 16 N s 132 -3.123064 5 C py 310 2.877821 12 N s 223 -2.565328 9 C s 283 -2.513323 11 C py Vector 352 Occ=0.000000D+00 E= 3.041812D+00 MO Center= -2.8D-01, 1.1D+00, -6.6D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.819252 9 C s 546 -4.432591 23 H s 430 3.848624 16 N s 545 2.538493 23 H s 128 2.221354 5 C py 254 -2.175578 10 C py 99 2.137523 4 C py 310 -1.935492 12 N s 455 -1.864247 17 O s 488 -1.832537 18 O s Vector 353 Occ=0.000000D+00 E= 3.050574D+00 MO Center= 5.0D-02, 6.8D-01, 8.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.924089 11 C s 546 3.950566 23 H s 132 -3.255777 5 C py 283 3.183143 11 C py 254 3.065635 10 C py 39 -2.645414 2 N s 223 -2.418398 9 C s 432 -2.333859 16 N py 224 -2.317092 9 C px 98 -2.303266 4 C px Vector 354 Occ=0.000000D+00 E= 3.073633D+00 MO Center= -4.4D-01, 8.1D-03, -1.2D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.904026 7 C s 126 -7.123089 5 C s 194 5.333910 8 C s 281 5.117292 11 C s 130 -4.327182 5 C s 98 -3.751234 4 C px 43 3.489454 2 N s 515 3.399274 20 H s 430 3.175360 16 N s 133 3.121608 5 C pz Vector 355 Occ=0.000000D+00 E= 3.141567D+00 MO Center= -1.2D-01, 1.9D-01, -1.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.029861 9 C s 281 4.260520 11 C s 252 -3.429745 10 C s 14 -3.247265 1 O s 97 -2.864688 4 C s 147 2.812372 6 H s 253 2.663291 10 C px 286 2.521706 11 C px 44 2.334903 2 N px 126 -2.222587 5 C s Vector 356 Occ=0.000000D+00 E= 3.162014D+00 MO Center= -2.4D-01, -3.0D-01, -3.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.004937 4 C s 281 -3.670547 11 C s 194 3.186496 8 C s 372 3.048214 14 O s 316 2.697342 12 N py 535 -2.480038 22 H s 147 -2.356753 6 H s 310 2.292344 12 N s 277 2.060456 11 C s 253 -2.043643 10 C px Vector 357 Occ=0.000000D+00 E= 3.185654D+00 MO Center= 6.6D-02, -1.1D-01, -1.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.036668 11 C s 316 -2.164005 12 N py 254 2.086340 10 C py 126 -1.904558 5 C s 252 -1.766431 10 C s 343 1.760885 13 O s 283 1.731223 11 C py 372 -1.627201 14 O s 515 -1.564112 20 H s 224 -1.547470 9 C px Vector 358 Occ=0.000000D+00 E= 3.210014D+00 MO Center= -4.4D-01, -1.3D-01, -4.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.056333 5 C s 97 -8.450882 4 C s 194 -7.373720 8 C s 252 -6.784420 10 C s 281 6.497177 11 C s 223 4.089779 9 C s 283 4.028034 11 C py 165 3.591690 7 C s 14 -3.499352 1 O s 99 -3.509945 4 C py Vector 359 Occ=0.000000D+00 E= 3.293340D+00 MO Center= -9.4D-01, -9.4D-03, -1.0D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.443388 11 C s 430 -4.178341 16 N s 147 -3.170887 6 H s 252 -3.149857 10 C s 455 -2.869312 17 O s 223 2.744046 9 C s 165 -2.617709 7 C s 127 -2.520853 5 C px 169 -2.531161 7 C s 199 -2.464053 8 C px Vector 360 Occ=0.000000D+00 E= 3.304678D+00 MO Center= -7.0D-01, 3.9D-01, -9.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.169068 16 N s 126 6.076800 5 C s 455 3.681570 17 O s 459 -3.547714 17 O s 488 -3.197633 18 O s 200 -3.118642 8 C py 165 -2.597764 7 C s 426 -2.396986 16 N s 196 2.362842 8 C py 97 -2.267087 4 C s Vector 361 Occ=0.000000D+00 E= 3.306722D+00 MO Center= -3.0D-01, -6.2D-01, -5.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.180114 2 N s 126 5.754424 5 C s 165 -4.089146 7 C s 72 -4.055297 3 O s 10 3.104210 1 O s 397 2.708428 15 O s 314 2.469178 12 N s 14 -2.434604 1 O s 287 -2.324720 11 C py 515 2.320151 20 H s Vector 362 Occ=0.000000D+00 E= 3.339893D+00 MO Center= -4.9D-01, 7.6D-01, -4.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.098824 16 N s 343 6.101536 13 O s 455 6.084068 17 O s 459 -5.997299 17 O s 126 4.996462 5 C s 314 -3.999585 12 N s 339 -3.524753 13 O s 316 -3.464464 12 N py 14 -2.964575 1 O s 43 2.486483 2 N s Vector 363 Occ=0.000000D+00 E= 3.343033D+00 MO Center= 4.1D-01, -8.5D-01, -1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.951439 2 N s 314 -8.469928 12 N s 14 -6.590036 1 O s 10 6.072433 1 O s 343 5.322364 13 O s 339 -4.447219 13 O s 368 -3.768124 14 O s 372 3.634218 14 O s 72 -3.012752 3 O s 257 2.863900 10 C px Vector 364 Occ=0.000000D+00 E= 3.373305D+00 MO Center= -2.8D-01, 1.8D-01, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.620438 3 O s 459 7.222783 17 O s 455 -6.537790 17 O s 68 -6.158183 3 O s 343 6.158717 13 O s 314 -5.711433 12 N s 430 -5.515809 16 N s 339 -4.867781 13 O s 43 -4.060938 2 N s 44 3.495619 2 N px Vector 365 Occ=0.000000D+00 E= 3.389838D+00 MO Center= -2.5D-01, -9.9D-01, -1.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.950948 1 O s 72 -8.691186 3 O s 44 -6.204484 2 N px 488 -6.142820 18 O s 10 -5.939241 1 O s 459 5.890692 17 O s 68 5.591276 3 O s 126 4.936728 5 C s 169 -4.842257 7 C s 45 4.047623 2 N py Vector 366 Occ=0.000000D+00 E= 3.394742D+00 MO Center= -1.1D+00, 3.0D-01, -3.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.270805 18 O s 72 -8.909353 3 O s 484 -8.338192 18 O s 68 6.933177 3 O s 430 -6.503105 16 N s 43 5.194332 2 N s 44 -5.196463 2 N px 431 4.994584 16 N px 397 -4.870172 15 O s 14 4.626131 1 O s Vector 367 Occ=0.000000D+00 E= 3.401045D+00 MO Center= 1.3D+00, 2.8D-01, 5.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 12.190499 13 O s 372 -9.792639 14 O s 316 -9.315209 12 N py 339 -8.967096 13 O s 488 8.234831 18 O s 368 6.466170 14 O s 14 6.321103 1 O s 459 -5.930932 17 O s 484 -5.921941 18 O s 10 -4.973509 1 O s Vector 368 Occ=0.000000D+00 E= 3.410288D+00 MO Center= 6.7D-01, -4.5D-01, 2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.364201 5 C s 372 9.035362 14 O s 368 -7.924172 14 O s 314 -7.264560 12 N s 484 -6.255945 18 O s 488 5.758769 18 O s 72 5.710801 3 O s 281 5.234358 11 C s 316 4.349464 12 N py 196 4.283328 8 C py Vector 369 Occ=0.000000D+00 E= 3.418074D+00 MO Center= -1.8D-01, -3.3D-01, -1.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.817208 17 O s 455 -5.802278 17 O s 430 -5.713500 16 N s 343 5.250721 13 O s 316 -4.959584 12 N py 372 -4.982624 14 O s 72 -4.929994 3 O s 68 4.138766 3 O s 488 -4.104129 18 O s 169 -4.045124 7 C s Vector 370 Occ=0.000000D+00 E= 3.440834D+00 MO Center= 2.7D-01, 4.8D-01, 5.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.418687 9 C s 343 3.997935 13 O s 314 -3.848151 12 N s 397 3.649793 15 O s 459 3.496831 17 O s 225 -3.329711 9 C py 339 -3.227369 13 O s 196 2.889669 8 C py 426 -2.799637 16 N s 126 -2.701832 5 C s Vector 371 Occ=0.000000D+00 E= 3.445074D+00 MO Center= 2.3D-01, -8.4D-01, 7.7D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.371563 1 O s 281 6.103272 11 C s 43 -5.911468 2 N s 10 -5.788681 1 O s 372 5.783886 14 O s 314 -4.889935 12 N s 103 -3.946538 4 C py 97 -3.602575 4 C s 368 -3.601788 14 O s 316 3.367285 12 N py Vector 372 Occ=0.000000D+00 E= 3.470659D+00 MO Center= 2.7D-01, 3.0D-01, 9.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 10.032597 15 O s 194 -8.064880 8 C s 281 5.514666 11 C s 225 -5.384075 9 C py 252 -5.384599 10 C s 430 4.781057 16 N s 223 4.696639 9 C s 43 -4.163043 2 N s 196 3.993330 8 C py 459 -3.976759 17 O s Vector 373 Occ=0.000000D+00 E= 3.483131D+00 MO Center= 6.6D-01, -5.7D-02, 1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.801248 5 C s 314 5.419337 12 N s 252 -5.068233 10 C s 459 -4.592904 17 O s 343 -4.453249 13 O s 196 4.380214 8 C py 194 -3.911901 8 C s 397 3.810530 15 O s 455 3.642823 17 O s 484 -3.456350 18 O s Vector 374 Occ=0.000000D+00 E= 3.504570D+00 MO Center= -2.9D-01, -4.3D-01, -4.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.977658 4 C s 281 -6.487032 11 C s 252 5.807740 10 C s 283 -4.744599 11 C py 430 -4.710793 16 N s 99 4.480394 4 C py 254 -3.465422 10 C py 43 -3.413556 2 N s 397 -2.983571 15 O s 253 -2.886782 10 C px Vector 375 Occ=0.000000D+00 E= 3.510406D+00 MO Center= -1.4D-01, 7.0D-02, -1.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.468582 16 N s 372 3.935989 14 O s 43 -3.881681 2 N s 488 -3.564977 18 O s 397 -3.502035 15 O s 14 3.371317 1 O s 223 -3.322345 9 C s 195 3.233032 8 C px 200 -3.145266 8 C py 224 2.959791 9 C px Vector 376 Occ=0.000000D+00 E= 3.539110D+00 MO Center= -1.7D-01, -1.0D-02, -3.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.289506 5 C s 165 -8.264166 7 C s 169 -7.998095 7 C s 281 -6.406602 11 C s 223 -4.173310 9 C s 130 3.972558 5 C s 133 -2.956074 5 C pz 168 -2.760332 7 C pz 430 -2.495527 16 N s 194 2.440560 8 C s Vector 377 Occ=0.000000D+00 E= 3.563547D+00 MO Center= -4.1D-01, 1.9D-02, -3.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.282224 2 N s 169 5.782017 7 C s 281 -5.621383 11 C s 126 -5.497083 5 C s 165 4.775765 7 C s 223 3.773087 9 C s 130 -3.017886 5 C s 283 -2.889025 11 C py 314 2.753636 12 N s 102 2.651081 4 C px Vector 378 Occ=0.000000D+00 E= 3.584777D+00 MO Center= -1.6D-01, 8.8D-02, -4.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -6.448361 7 C s 126 6.123306 5 C s 165 -5.540641 7 C s 194 -4.947733 8 C s 223 4.657591 9 C s 397 3.780600 15 O s 97 -3.254278 4 C s 225 -3.227358 9 C py 253 2.848036 10 C px 314 -2.760711 12 N s Vector 379 Occ=0.000000D+00 E= 3.607166D+00 MO Center= -3.1D-02, -3.2D-01, -1.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.012749 5 C s 252 -11.151280 10 C s 97 -7.875051 4 C s 169 -6.704148 7 C s 281 5.513357 11 C s 253 4.895868 10 C px 225 -4.850684 9 C py 283 4.727370 11 C py 430 -4.336065 16 N s 196 3.984077 8 C py Vector 380 Occ=0.000000D+00 E= 3.630151D+00 MO Center= 1.1D-01, -2.0D-01, -2.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.930573 5 C s 252 -5.749640 10 C s 169 -4.938505 7 C s 430 -3.886925 16 N s 196 3.603382 8 C py 43 -3.419260 2 N s 314 3.157624 12 N s 127 2.732025 5 C px 130 2.573416 5 C s 99 -2.457376 4 C py Vector 381 Occ=0.000000D+00 E= 3.642408D+00 MO Center= 2.0D-01, -4.0D-02, -1.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -3.539987 8 C s 128 3.304192 5 C py 430 2.557508 16 N s 97 2.524367 4 C s 126 -2.465281 5 C s 99 2.084684 4 C py 98 -1.941622 4 C px 252 1.817928 10 C s 459 -1.488206 17 O s 127 -1.432303 5 C px Vector 382 Occ=0.000000D+00 E= 3.663187D+00 MO Center= 4.0D-02, 3.1D-01, -1.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.709677 9 C s 97 -4.284920 4 C s 314 -4.140631 12 N s 127 3.879758 5 C px 195 -3.135714 8 C px 257 2.559240 10 C px 169 2.516561 7 C s 147 2.502949 6 H s 39 -2.453479 2 N s 430 -2.459886 16 N s Vector 383 Occ=0.000000D+00 E= 3.670974D+00 MO Center= -1.3D-01, 3.3D-01, -1.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.229773 12 N s 281 3.006668 11 C s 426 -2.725774 16 N s 97 -2.642221 4 C s 430 2.654443 16 N s 98 -2.495245 4 C px 397 -2.402337 15 O s 194 -2.337532 8 C s 126 2.152490 5 C s 127 2.031140 5 C px Vector 384 Occ=0.000000D+00 E= 3.677879D+00 MO Center= 1.4D-01, 1.7D-02, -1.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.300912 7 C s 97 -4.514088 4 C s 169 3.965133 7 C s 129 2.774150 5 C pz 43 2.737743 2 N s 195 2.285280 8 C px 14 -2.205291 1 O s 168 2.144546 7 C pz 99 -2.011114 4 C py 10 1.980941 1 O s Vector 385 Occ=0.000000D+00 E= 3.697892D+00 MO Center= -3.5D-02, -3.1D-01, -2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -6.287241 10 C s 126 5.769975 5 C s 165 5.043944 7 C s 281 4.477244 11 C s 169 3.475311 7 C s 129 3.448447 5 C pz 194 -3.273495 8 C s 14 3.016525 1 O s 253 2.632644 10 C px 127 2.423900 5 C px Vector 386 Occ=0.000000D+00 E= 3.700834D+00 MO Center= -5.4D-01, -1.8D-01, -9.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 4.261355 7 C s 169 4.087048 7 C s 252 3.866556 10 C s 314 -3.820347 12 N s 39 3.177038 2 N s 126 -2.971913 5 C s 99 2.881779 4 C py 283 -2.668795 11 C py 43 2.594414 2 N s 254 -2.494732 10 C py Vector 387 Occ=0.000000D+00 E= 3.716084D+00 MO Center= 1.8D-01, 1.4D-01, -2.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.708230 10 C s 126 3.654161 5 C s 194 -2.982731 8 C s 225 -2.265079 9 C py 253 2.204245 10 C px 515 1.923753 20 H s 397 1.910896 15 O s 98 1.742405 4 C px 162 -1.655756 7 C px 147 -1.594608 6 H s Vector 388 Occ=0.000000D+00 E= 3.724077D+00 MO Center= -4.8D-01, -1.5D-01, -8.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.355651 4 C s 165 -3.614470 7 C s 426 -2.848647 16 N s 194 2.685991 8 C s 223 -2.598931 9 C s 430 -2.601987 16 N s 282 2.347650 11 C px 169 -2.329826 7 C s 129 -2.157800 5 C pz 515 -2.139382 20 H s Vector 389 Occ=0.000000D+00 E= 3.734496D+00 MO Center= 2.2D-03, -1.8D-01, -2.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -3.183604 9 C s 194 -2.971755 8 C s 127 2.928357 5 C px 430 2.829060 16 N s 169 2.490538 7 C s 254 2.470522 10 C py 147 2.319686 6 H s 282 2.125273 11 C px 126 2.038716 5 C s 252 2.047345 10 C s Vector 390 Occ=0.000000D+00 E= 3.778787D+00 MO Center= -4.2D-01, -1.1D-02, -5.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.346275 10 C s 254 -3.160435 10 C py 283 -2.949191 11 C py 314 -2.236043 12 N s 281 -2.166305 11 C s 282 -2.165579 11 C px 99 2.024571 4 C py 257 1.913712 10 C px 196 1.897425 8 C py 39 1.766046 2 N s Vector 391 Occ=0.000000D+00 E= 3.784935D+00 MO Center= -9.2D-01, -1.5D-02, -1.4D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 3.625306 5 C px 430 2.821527 16 N s 166 -2.721213 7 C px 43 2.556822 2 N s 488 -2.407062 18 O s 515 1.845652 20 H s 484 1.793621 18 O s 147 1.746852 6 H s 72 -1.692652 3 O s 148 1.672992 6 H s Vector 392 Occ=0.000000D+00 E= 3.795875D+00 MO Center= -6.4D-01, -3.1D-01, -1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 4.149530 5 C py 126 2.745621 5 C s 195 2.028720 8 C px 167 -2.005345 7 C py 180 1.947320 7 C dxy 196 1.844448 8 C py 223 -1.667557 9 C s 484 -1.662126 18 O s 43 -1.478035 2 N s 281 1.435015 11 C s Vector 393 Occ=0.000000D+00 E= 3.816434D+00 MO Center= -3.5D-01, 2.4D-01, -3.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 5.357671 8 C px 98 -4.186341 4 C px 281 3.830146 11 C s 224 3.417513 9 C px 194 3.326069 8 C s 223 -3.243341 9 C s 282 -3.125539 11 C px 97 -2.906805 4 C s 430 -2.900977 16 N s 197 2.732051 8 C pz Vector 394 Occ=0.000000D+00 E= 3.826781D+00 MO Center= -1.9D-01, -4.8D-01, -2.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.227080 9 C s 252 -6.049378 10 C s 194 -4.751585 8 C s 97 3.385689 4 C s 225 -3.388423 9 C py 196 3.094643 8 C py 397 3.072747 15 O s 253 2.920830 10 C px 128 2.462735 5 C py 195 -2.465003 8 C px Vector 395 Occ=0.000000D+00 E= 3.830805D+00 MO Center= -5.4D-01, 3.4D-02, -6.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 6.261916 5 C py 97 4.424553 4 C s 126 -3.751352 5 C s 98 -3.693612 4 C px 99 3.310033 4 C py 223 -3.234175 9 C s 430 3.026668 16 N s 196 2.975187 8 C py 194 -2.867945 8 C s 283 -2.871601 11 C py Vector 396 Occ=0.000000D+00 E= 3.861124D+00 MO Center= -3.7D-01, -3.6D-01, -3.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.574859 4 C s 126 -5.234086 5 C s 99 3.000488 4 C py 535 -2.906454 22 H s 129 -2.333841 5 C pz 128 2.219168 5 C py 525 2.144533 21 H s 147 1.996471 6 H s 277 1.903247 11 C s 225 1.891930 9 C py Vector 397 Occ=0.000000D+00 E= 3.883195D+00 MO Center= -3.3D-01, 6.9D-03, -6.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.708523 9 C s 194 -6.241289 8 C s 126 4.944285 5 C s 252 -4.432646 10 C s 281 -3.729718 11 C s 254 -3.111615 10 C py 225 -3.021409 9 C py 253 2.333719 10 C px 296 -2.310956 11 C dxy 505 -2.309369 19 H s Vector 398 Occ=0.000000D+00 E= 3.896945D+00 MO Center= -4.6D-01, -3.7D-01, -3.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.746339 5 C s 252 -5.854613 10 C s 194 -4.424427 8 C s 281 3.620868 11 C s 97 -2.952429 4 C s 196 2.734062 8 C py 223 2.732973 9 C s 225 -2.718600 9 C py 122 -2.315642 5 C s 430 -1.952636 16 N s Vector 399 Occ=0.000000D+00 E= 3.916108D+00 MO Center= -6.2D-01, 1.9D-01, -2.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.945982 7 C s 194 7.737043 8 C s 126 -6.371207 5 C s 223 -5.494781 9 C s 97 4.202522 4 C s 133 4.118836 5 C pz 130 -3.621149 5 C s 129 -2.785458 5 C pz 147 2.312809 6 H s 98 -2.255555 4 C px Vector 400 Occ=0.000000D+00 E= 3.923571D+00 MO Center= 1.1D-01, 3.7D-01, 3.9D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.122013 5 C s 97 -6.422672 4 C s 169 -5.879652 7 C s 194 -5.451590 8 C s 397 -4.141418 15 O s 130 3.153058 5 C s 225 3.089395 9 C py 133 -2.722157 5 C pz 99 -2.679641 4 C py 200 -2.496358 8 C py Vector 401 Occ=0.000000D+00 E= 3.941591D+00 MO Center= -5.5D-01, 2.5D-01, -8.5D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.165647 7 C s 195 -2.717810 8 C px 97 2.479600 4 C s 223 2.091724 9 C s 426 -2.056330 16 N s 430 2.034184 16 N s 201 1.891293 8 C pz 103 -1.837422 4 C py 224 -1.720170 9 C px 488 -1.680274 18 O s Vector 402 Occ=0.000000D+00 E= 3.969828D+00 MO Center= 2.1D-01, 1.3D+00, 3.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 -1.669438 10 C dxy 97 1.652651 4 C s 225 1.651220 9 C py 257 -1.561933 10 C px 112 -1.467380 4 C dxy 287 1.427239 11 C py 296 -1.260812 11 C dxy 314 1.236064 12 N s 122 -1.227491 5 C s 426 1.181246 16 N s Vector 403 Occ=0.000000D+00 E= 3.981261D+00 MO Center= 3.1D-01, 3.2D-01, 1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.865790 5 C s 252 -8.516845 10 C s 97 -8.200999 4 C s 194 -8.026378 8 C s 223 7.178743 9 C s 225 -6.922373 9 C py 281 6.416214 11 C s 169 -5.836233 7 C s 397 4.895605 15 O s 253 4.506220 10 C px Vector 404 Occ=0.000000D+00 E= 3.991459D+00 MO Center= 4.6D-02, -8.2D-03, -1.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.640156 9 C s 194 -6.746102 8 C s 126 5.818976 5 C s 97 -5.556113 4 C s 252 -5.445540 10 C s 281 3.247433 11 C s 169 -3.122450 7 C s 195 -2.599234 8 C px 283 2.611864 11 C py 133 -2.456098 5 C pz Vector 405 Occ=0.000000D+00 E= 4.000930D+00 MO Center= -4.2D-01, 4.6D-02, -4.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.548614 4 C s 126 -4.426476 5 C s 122 2.316698 5 C s 169 2.320143 7 C s 145 2.147805 5 C dzz 269 -2.145216 10 C dyy 238 -2.014253 9 C dxy 194 1.927504 8 C s 282 1.713757 11 C px 546 -1.608402 23 H s Vector 406 Occ=0.000000D+00 E= 4.015106D+00 MO Center= -1.1D+00, -1.4D-02, -2.3D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.473979 11 C s 132 3.356416 5 C py 195 2.554166 8 C px 39 -2.246790 2 N s 426 2.234273 16 N s 430 -2.169203 16 N s 98 -2.149720 4 C px 223 -2.059616 9 C s 128 2.042719 5 C py 43 1.669046 2 N s Vector 407 Occ=0.000000D+00 E= 4.030143D+00 MO Center= -3.1D-01, 2.9D-01, -4.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.678116 8 C s 126 -5.641283 5 C s 223 -5.614724 9 C s 252 4.645103 10 C s 128 -3.325034 5 C py 296 2.526311 11 C dxy 112 2.388677 4 C dxy 254 2.383374 10 C py 144 -2.361690 5 C dyz 269 -2.035773 10 C dyy Vector 408 Occ=0.000000D+00 E= 4.078566D+00 MO Center= -5.3D-01, -1.6D-01, -7.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.207474 7 C s 194 -3.089797 8 C s 169 -2.781241 7 C s 147 -2.696535 6 H s 269 -2.361404 10 C dyy 397 2.258663 15 O s 238 -2.151297 9 C dxy 142 -2.048060 5 C dxz 296 2.010466 11 C dxy 122 1.867574 5 C s Vector 409 Occ=0.000000D+00 E= 4.083964D+00 MO Center= -2.4D-01, -7.4D-02, -2.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.098779 11 C s 238 3.520628 9 C dxy 252 -3.027364 10 C s 112 2.839034 4 C dxy 296 2.727040 11 C dxy 97 -2.580343 4 C s 196 2.493714 8 C py 427 -2.369710 16 N px 209 2.285854 8 C dxy 10 -2.226365 1 O s Vector 410 Occ=0.000000D+00 E= 4.114036D+00 MO Center= 6.0D-01, -1.2D+00, 5.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.373907 7 C s 169 2.523531 7 C s 281 2.238462 11 C s 194 -2.104453 8 C s 254 2.027992 10 C py 130 -1.801617 5 C s 97 -1.592304 4 C s 267 1.511321 10 C dxy 133 1.481818 5 C pz 99 -1.470555 4 C py Vector 411 Occ=0.000000D+00 E= 4.142134D+00 MO Center= 3.7D-01, -2.9D-01, 6.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.192394 10 C s 238 -2.763113 9 C dxy 281 -2.471248 11 C s 169 -2.129493 7 C s 254 -2.078828 10 C py 241 -1.908842 9 C dyz 397 1.737143 15 O s 93 1.563306 4 C s 111 1.557544 4 C dxx 194 1.558834 8 C s Vector 412 Occ=0.000000D+00 E= 4.159236D+00 MO Center= -8.8D-01, -5.2D-02, -1.1D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.396070 11 C s 97 -4.253612 4 C s 223 -4.117755 9 C s 194 2.389531 8 C s 128 2.328928 5 C py 98 -2.302472 4 C px 277 -2.050073 11 C s 535 2.051984 22 H s 169 -1.908166 7 C s 144 1.884186 5 C dyz Vector 413 Occ=0.000000D+00 E= 4.171335D+00 MO Center= -5.3D-01, -3.1D-01, -8.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 3.150767 10 C py 281 3.121617 11 C s 296 2.533317 11 C dxy 535 2.523340 22 H s 194 -2.187942 8 C s 169 -2.095008 7 C s 224 -2.007657 9 C px 223 -1.898901 9 C s 93 -1.676487 4 C s 195 -1.638116 8 C px Vector 414 Occ=0.000000D+00 E= 4.212755D+00 MO Center= -3.3D-01, 5.4D-03, -5.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.466609 5 C s 223 -6.662111 9 C s 195 4.718520 8 C px 194 4.354319 8 C s 224 4.320062 9 C px 277 -3.574092 11 C s 269 3.529521 10 C dyy 93 3.326517 4 C s 98 3.216446 4 C px 295 -3.141586 11 C dxx Vector 415 Occ=0.000000D+00 E= 4.244215D+00 MO Center= -3.8D-01, -2.2D-01, -8.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 4.030183 22 H s 223 3.554479 9 C s 298 -3.327328 11 C dyy 194 -3.238552 8 C s 281 3.251897 11 C s 277 -3.128129 11 C s 252 -2.846418 10 C s 296 2.599091 11 C dxy 219 -2.172858 9 C s 126 2.013279 5 C s Vector 416 Occ=0.000000D+00 E= 4.246166D+00 MO Center= -2.2D-01, 3.4D-02, -7.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.728821 11 C s 252 -7.206681 10 C s 223 7.162764 9 C s 126 -4.834275 5 C s 97 -3.752830 4 C s 277 -3.677530 11 C s 269 2.985793 10 C dyy 98 -2.770784 4 C px 282 -2.694083 11 C px 295 -2.503567 11 C dxx Vector 417 Occ=0.000000D+00 E= 4.276643D+00 MO Center= -2.7D-01, -1.2D-01, -1.1D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.573294 11 C s 426 -1.858541 16 N s 252 -1.647469 10 C s 266 1.569621 10 C dxx 223 -1.477661 9 C s 208 -1.401849 8 C dxx 128 1.322179 5 C py 167 -1.323951 7 C py 194 1.326748 8 C s 126 1.278430 5 C s Vector 418 Occ=0.000000D+00 E= 4.288528D+00 MO Center= -1.2D+00, -1.2D-01, -2.0D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.600980 5 C s 252 -3.199682 10 C s 97 -3.080733 4 C s 430 2.747950 16 N s 165 2.593678 7 C s 169 2.228046 7 C s 296 -2.007082 11 C dxy 196 1.959546 8 C py 130 -1.812127 5 C s 166 1.770893 7 C px Vector 419 Occ=0.000000D+00 E= 4.296360D+00 MO Center= -5.2D-01, 2.1D-02, -1.0D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 3.851494 22 H s 252 3.016250 10 C s 298 -3.008210 11 C dyy 209 2.809968 8 C dxy 169 2.724529 7 C s 296 2.658420 11 C dxy 127 -2.515009 5 C px 128 -2.410346 5 C py 97 2.285524 4 C s 190 2.177745 8 C s Vector 420 Occ=0.000000D+00 E= 4.307903D+00 MO Center= -3.7D-01, -2.7D-02, -1.0D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.814488 10 C s 194 -3.085539 8 C s 535 1.941652 22 H s 209 -1.812965 8 C dxy 296 1.637267 11 C dxy 248 -1.527235 10 C s 112 1.480263 4 C dxy 97 1.388517 4 C s 169 1.353670 7 C s 397 1.343102 15 O s Vector 421 Occ=0.000000D+00 E= 4.343952D+00 MO Center= -2.0D-01, -2.3D-01, -2.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -5.698719 11 C s 97 5.343040 4 C s 223 3.983119 9 C s 252 -2.577099 10 C s 194 -2.362264 8 C s 426 2.084733 16 N s 248 1.956394 10 C s 98 1.864971 4 C px 401 -1.872494 15 O s 296 -1.855311 11 C dxy Vector 422 Occ=0.000000D+00 E= 4.359636D+00 MO Center= -6.6D-01, 8.2D-03, -4.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 11.016383 10 C s 223 -8.041081 9 C s 194 7.877973 8 C s 126 -7.763627 5 C s 281 -7.697457 11 C s 97 6.724681 4 C s 99 3.644522 4 C py 225 3.563330 9 C py 196 -3.544745 8 C py 127 -3.357872 5 C px Vector 423 Occ=0.000000D+00 E= 4.382153D+00 MO Center= 3.9D-01, 1.2D+00, 2.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 4.396761 23 H s 401 -3.320228 15 O s 224 2.893371 9 C px 254 -2.780562 10 C py 459 -2.203184 17 O s 397 -1.856900 15 O s 238 1.838775 9 C dxy 252 -1.730367 10 C s 282 -1.680412 11 C px 343 -1.522650 13 O s Vector 424 Occ=0.000000D+00 E= 4.397899D+00 MO Center= -2.8D-01, 2.4D-01, 5.8D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -2.959564 10 C s 194 2.718979 8 C s 128 -2.294453 5 C py 266 -1.519533 10 C dxx 169 -1.497012 7 C s 240 1.440786 9 C dyy 316 -1.442230 12 N py 238 1.339912 9 C dxy 14 1.281494 1 O s 459 -1.260810 17 O s Vector 425 Occ=0.000000D+00 E= 4.432732D+00 MO Center= -7.6D-01, 1.4D-01, -1.3D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.422020 5 C s 97 7.671243 4 C s 281 -3.760702 11 C s 99 3.516823 4 C py 165 -3.496177 7 C s 127 -3.266543 5 C px 169 -2.909931 7 C s 194 2.922567 8 C s 546 2.799781 23 H s 252 2.548464 10 C s Vector 426 Occ=0.000000D+00 E= 4.450240D+00 MO Center= -1.2D-01, 8.0D-01, -1.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.223338 11 C s 252 -4.112490 10 C s 223 3.846054 9 C s 97 -3.771440 4 C s 269 -2.867367 10 C dyy 129 2.618279 5 C pz 194 -2.368193 8 C s 237 2.302959 9 C dxx 296 1.732972 11 C dxy 225 -1.687513 9 C py Vector 427 Occ=0.000000D+00 E= 4.458760D+00 MO Center= -9.8D-01, 6.1D-01, -3.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.608668 8 C s 223 -5.955729 9 C s 128 -5.339870 5 C py 97 -3.928388 4 C s 196 -3.646005 8 C py 225 3.339320 9 C py 252 2.500450 10 C s 99 -2.398843 4 C py 397 -2.391348 15 O s 224 2.113035 9 C px Vector 428 Occ=0.000000D+00 E= 4.525800D+00 MO Center= -1.3D+00, 3.4D-01, -3.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.355946 5 C s 97 -7.089333 4 C s 194 -6.249603 8 C s 252 -5.401960 10 C s 196 5.031098 8 C py 223 4.505143 9 C s 129 4.463144 5 C pz 127 3.650610 5 C px 122 -3.613923 5 C s 99 -3.531968 4 C py Vector 429 Occ=0.000000D+00 E= 4.563424D+00 MO Center= -5.5D-01, -2.2D-02, -1.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.711679 8 C s 224 4.116455 9 C px 254 -3.577867 10 C py 126 -3.510636 5 C s 223 -3.348251 9 C s 98 -3.153938 4 C px 128 3.053846 5 C py 238 -2.977568 9 C dxy 283 -2.581063 11 C py 195 2.566734 8 C px Vector 430 Occ=0.000000D+00 E= 4.586446D+00 MO Center= 1.1D+00, -4.9D-01, 3.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.420508 5 C s 225 -3.975001 9 C py 196 3.286485 8 C py 281 -2.940406 11 C s 316 -2.766702 12 N py 224 2.750318 9 C px 254 -2.746278 10 C py 267 2.724799 10 C dxy 372 -2.225450 14 O s 343 2.168674 13 O s Vector 431 Occ=0.000000D+00 E= 4.615155D+00 MO Center= 4.6D-02, -1.2D-01, -5.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.935608 4 C s 252 -3.791648 10 C s 254 3.082212 10 C py 282 2.805823 11 C px 238 2.706377 9 C dxy 283 2.525798 11 C py 126 2.426921 5 C s 269 2.394480 10 C dyy 98 2.291328 4 C px 224 -2.297622 9 C px Vector 432 Occ=0.000000D+00 E= 4.651034D+00 MO Center= 2.5D-01, -6.2D-01, 1.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 5.075210 11 C px 254 4.897471 10 C py 223 -3.991402 9 C s 97 3.486655 4 C s 112 3.100135 4 C dxy 98 2.983567 4 C px 283 2.870602 11 C py 238 -2.691186 9 C dxy 99 -2.649402 4 C py 397 2.457921 15 O s Vector 433 Occ=0.000000D+00 E= 4.712750D+00 MO Center= -2.2D-01, -7.1D-02, -2.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.395338 5 C s 281 7.555863 11 C s 194 -5.486060 8 C s 296 -5.046292 11 C dxy 252 -4.861947 10 C s 97 -4.412641 4 C s 209 3.185794 8 C dxy 122 -3.036201 5 C s 397 3.045896 15 O s 269 3.009850 10 C dyy Vector 434 Occ=0.000000D+00 E= 4.815366D+00 MO Center= -1.0D+00, -6.0D-01, -1.0D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.865702 5 C s 194 -3.328269 8 C s 97 -3.271828 4 C s 223 2.569138 9 C s 122 -2.467156 5 C s 238 2.336561 9 C dxy 281 2.251644 11 C s 169 2.212682 7 C s 209 2.221095 8 C dxy 269 2.142761 10 C dyy Vector 435 Occ=0.000000D+00 E= 4.844216D+00 MO Center= 7.6D-01, -1.4D-01, 9.2D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.792594 5 C s 535 3.884127 22 H s 298 -2.922064 11 C dyy 266 2.878255 10 C dxx 248 2.608923 10 C s 281 -2.367514 11 C s 430 2.305833 16 N s 296 2.229478 11 C dxy 277 -2.201976 11 C s 426 -2.082207 16 N s Vector 436 Occ=0.000000D+00 E= 4.877659D+00 MO Center= -1.2D+00, 1.4D-01, -2.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.024325 16 N s 126 -2.319020 5 C s 39 -1.990160 2 N s 296 1.915553 11 C dxy 114 1.852804 4 C dyy 97 1.823884 4 C s 535 1.832573 22 H s 112 1.791298 4 C dxy 211 -1.763943 8 C dyy 190 -1.666845 8 C s Vector 437 Occ=0.000000D+00 E= 4.933606D+00 MO Center= 7.3D-01, -1.2D-01, 1.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.218671 12 N s 426 -3.422220 16 N s 39 -2.068920 2 N s 112 1.776043 4 C dxy 269 -1.774961 10 C dyy 196 1.656524 8 C py 97 1.627495 4 C s 296 1.633744 11 C dxy 194 1.617416 8 C s 252 -1.609393 10 C s Vector 438 Occ=0.000000D+00 E= 4.969269D+00 MO Center= 1.4D+00, -5.2D-02, 5.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 1.601524 8 C px 97 1.548738 4 C s 322 1.515785 12 N dyz 328 -1.472543 12 N dyz 224 1.337597 9 C px 223 -1.298478 9 C s 426 1.189399 16 N s 281 -1.125016 11 C s 310 1.108828 12 N s 253 -1.085763 10 C px Vector 439 Occ=0.000000D+00 E= 4.985303D+00 MO Center= 5.3D-01, -8.9D-01, 2.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.514204 5 C s 281 -1.920044 11 C s 254 -1.160904 10 C py 320 1.059349 12 N dxz 196 0.934861 8 C py 98 0.922730 4 C px 194 -0.920844 8 C s 326 -0.882624 12 N dxz 49 -0.869009 2 N dxz 55 0.850695 2 N dxz Vector 440 Occ=0.000000D+00 E= 4.997639D+00 MO Center= 9.6D-01, -9.9D-01, 3.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 2.040801 7 C s 281 -1.680940 11 C s 130 -1.248058 5 C s 320 1.147179 12 N dxz 223 1.108036 9 C s 326 -1.077537 12 N dxz 254 -0.974065 10 C py 224 0.944389 9 C px 43 0.861314 2 N s 133 0.787767 5 C pz Vector 441 Occ=0.000000D+00 E= 5.013744D+00 MO Center= -4.4D-01, 1.0D+00, 7.0D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.412688 5 C s 281 -1.311027 11 C s 310 1.310961 12 N s 436 -1.111785 16 N dxz 39 1.088078 2 N s 194 1.081208 8 C s 196 1.056138 8 C py 442 1.049682 16 N dxz 426 -1.021662 16 N s 98 0.998198 4 C px Vector 442 Occ=0.000000D+00 E= 5.015789D+00 MO Center= -8.4D-01, -1.9D+00, -3.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.588381 2 N dyz 57 -1.459183 2 N dyz 97 -1.461544 4 C s 223 -1.031025 9 C s 126 1.025861 5 C s 113 -0.965247 4 C dxz 525 -0.836350 21 H s 54 0.780173 2 N dxy 100 0.698609 4 C pz 48 -0.692037 2 N dxy Vector 443 Occ=0.000000D+00 E= 5.037868D+00 MO Center= -1.3D+00, 1.7D+00, -1.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 438 1.487540 16 N dyz 444 -1.372978 16 N dyz 194 1.266642 8 C s 128 1.112216 5 C py 210 0.785639 8 C dxz 132 -0.776571 5 C py 126 -0.764831 5 C s 441 0.767050 16 N dxy 43 -0.725051 2 N s 505 0.722606 19 H s Vector 444 Occ=0.000000D+00 E= 5.127461D+00 MO Center= 4.1D-01, -8.3D-01, 1.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.709897 4 C dxy 296 2.538295 11 C dxy 281 -2.478638 11 C s 39 2.233294 2 N s 126 -2.241795 5 C s 430 2.220541 16 N s 343 1.707803 13 O s 535 1.528484 22 H s 122 1.454348 5 C s 287 1.406570 11 C py Vector 445 Occ=0.000000D+00 E= 5.134820D+00 MO Center= -6.0D-01, 1.4D+00, 3.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.865413 5 C s 281 1.711154 11 C s 296 -1.577657 11 C dxy 112 -1.537051 4 C dxy 39 -1.382203 2 N s 454 -1.179146 17 O pz 14 1.063519 1 O s 287 -0.997814 11 C py 450 0.939021 17 O pz 535 -0.899537 22 H s Vector 446 Occ=0.000000D+00 E= 5.141717D+00 MO Center= 1.2D+00, -8.8D-01, 6.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.411032 5 C s 133 1.034230 5 C pz 194 0.907578 8 C s 367 -0.852247 14 O pz 426 -0.804484 16 N s 372 0.761657 14 O s 228 -0.741496 9 C px 267 -0.716408 10 C dxy 9 0.711661 1 O pz 363 0.698668 14 O pz Vector 447 Occ=0.000000D+00 E= 5.148114D+00 MO Center= 1.1D+00, -9.2D-01, 3.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 1.239701 17 O s 126 1.136922 5 C s 426 -1.115329 16 N s 39 1.044548 2 N s 257 1.034978 10 C px 97 -1.024563 4 C s 267 -1.021375 10 C dxy 250 0.975025 10 C py 430 -0.947073 16 N s 338 0.883114 13 O pz Vector 448 Occ=0.000000D+00 E= 5.155230D+00 MO Center= 2.1D+00, -8.6D-01, 7.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.550458 9 C s 426 -1.183538 16 N s 39 1.172177 2 N s 43 1.114016 2 N s 367 1.093292 14 O pz 250 0.983297 10 C py 267 -0.965064 10 C dxy 194 0.956179 8 C s 238 0.941132 9 C dxy 254 -0.885469 10 C py Vector 449 Occ=0.000000D+00 E= 5.160233D+00 MO Center= -8.7D-01, -4.6D-01, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 -1.311357 2 N px 14 1.253653 1 O s 72 -1.107203 3 O s 128 -0.997481 5 C py 314 -0.976488 12 N s 43 -0.963624 2 N s 103 -0.929220 4 C py 67 -0.906954 3 O pz 431 0.903256 16 N px 39 -0.894548 2 N s Vector 450 Occ=0.000000D+00 E= 5.165072D+00 MO Center= 2.2D-01, 3.1D-01, 1.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.684324 2 N s 296 2.452173 11 C dxy 112 2.173799 4 C dxy 128 -1.696718 5 C py 97 -1.606007 4 C s 314 1.583375 12 N s 169 1.367072 7 C s 250 1.357205 10 C py 98 1.329264 4 C px 343 -1.274346 13 O s Vector 451 Occ=0.000000D+00 E= 5.175053D+00 MO Center= -2.0D+00, 2.1D-01, -7.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 0.995862 9 C s 169 0.935552 7 C s 147 0.919926 6 H s 483 0.907838 18 O pz 316 -0.782590 12 N py 343 0.768630 13 O s 127 0.745578 5 C px 479 -0.721073 18 O pz 432 0.690583 16 N py 123 0.684729 5 C px Vector 452 Occ=0.000000D+00 E= 5.179733D+00 MO Center= 7.6D-01, 7.4D-01, 4.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -2.965695 16 N s 223 2.818770 9 C s 126 2.415819 5 C s 238 2.406905 9 C dxy 252 -2.214515 10 C s 195 -2.034463 8 C px 169 -1.844792 7 C s 267 -1.783799 10 C dxy 250 1.768130 10 C py 224 -1.668257 9 C px Vector 453 Occ=0.000000D+00 E= 5.188877D+00 MO Center= -7.8D-01, -1.2D-01, -3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 1.945293 11 C dxy 169 1.812175 7 C s 238 -1.817477 9 C dxy 130 -1.690489 5 C s 223 -1.588812 9 C s 343 -1.479720 13 O s 209 -1.471434 8 C dxy 165 -1.419488 7 C s 269 -1.394208 10 C dyy 316 1.380917 12 N py Vector 454 Occ=0.000000D+00 E= 5.203772D+00 MO Center= -7.1D-01, -8.3D-01, -4.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.902309 5 C s 72 2.919029 3 O s 43 -2.467506 2 N s 44 2.330966 2 N px 122 -1.627102 5 C s 102 -1.475236 4 C px 194 -1.395228 8 C s 343 1.364811 13 O s 431 1.363490 16 N px 228 1.324559 9 C px Vector 455 Occ=0.000000D+00 E= 5.215953D+00 MO Center= -7.6D-01, 9.5D-01, -6.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.791288 16 N s 169 3.206403 7 C s 126 -2.617333 5 C s 488 -2.555442 18 O s 199 2.488481 8 C px 130 -2.173374 5 C s 343 2.124010 13 O s 287 -1.932152 11 C py 316 -1.915253 12 N py 257 1.895680 10 C px Vector 456 Occ=0.000000D+00 E= 5.228281D+00 MO Center= -4.3D-01, -9.6D-01, -1.1D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.495318 2 N s 169 3.253362 7 C s 102 2.214155 4 C px 130 -1.893214 5 C s 39 -1.825255 2 N s 343 1.723110 13 O s 535 1.629830 22 H s 133 1.575849 5 C pz 316 -1.580019 12 N py 72 -1.541864 3 O s Vector 457 Occ=0.000000D+00 E= 5.232935D+00 MO Center= 3.6D-02, -5.3D-01, -2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.509187 3 O s 44 3.231933 2 N px 14 -3.099716 1 O s 132 -3.085501 5 C py 343 -2.939706 13 O s 286 2.522746 11 C px 488 -2.518928 18 O s 316 2.467130 12 N py 45 -2.098427 2 N py 102 -1.908020 4 C px Vector 458 Occ=0.000000D+00 E= 5.258660D+00 MO Center= 1.3D+00, -4.2D-01, 6.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -4.045703 14 O s 430 -3.867896 16 N s 14 3.682683 1 O s 316 -3.363100 12 N py 314 3.240817 12 N s 43 -2.978032 2 N s 459 2.894310 17 O s 286 -2.727846 11 C px 44 -2.401796 2 N px 200 2.232458 8 C py Vector 459 Occ=0.000000D+00 E= 5.271758D+00 MO Center= 3.0D-01, 1.0D+00, 1.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.357731 8 C s 314 -2.945496 12 N s 430 -2.955007 16 N s 459 2.768665 17 O s 126 -2.489646 5 C s 372 2.345553 14 O s 224 2.234875 9 C px 43 2.121591 2 N s 195 1.710390 8 C px 14 -1.628911 1 O s Vector 460 Occ=0.000000D+00 E= 5.280505D+00 MO Center= -1.7D+00, 1.5D+00, -6.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 4.576158 18 O s 431 3.531310 16 N px 430 -3.483807 16 N s 132 2.424451 5 C py 459 -2.174141 17 O s 199 -1.909973 8 C px 228 1.869901 9 C px 43 1.829555 2 N s 72 -1.732784 3 O s 433 1.620086 16 N pz Vector 461 Occ=0.000000D+00 E= 5.295002D+00 MO Center= -1.3D+00, -1.3D+00, -9.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.386173 2 N s 72 -3.820936 3 O s 126 3.402817 5 C s 44 -2.488418 2 N px 223 -2.378833 9 C s 102 2.252832 4 C px 296 1.837994 11 C dxy 114 1.710979 4 C dyy 535 1.670577 22 H s 426 1.628813 16 N s Vector 462 Occ=0.000000D+00 E= 5.376074D+00 MO Center= 4.1D-01, -6.8D-01, 1.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.136706 5 C s 310 -5.934447 12 N s 39 -5.481380 2 N s 281 4.090160 11 C s 426 -3.642369 16 N s 223 3.556727 9 C s 122 -3.184444 5 C s 269 2.847045 10 C dyy 277 -2.656648 11 C s 248 2.275673 10 C s Vector 463 Occ=0.000000D+00 E= 5.517122D+00 MO Center= -7.6D-01, -4.4D-01, -1.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.637052 2 N s 426 -8.236961 16 N s 223 5.682125 9 C s 225 -3.871618 9 C py 196 3.843970 8 C py 310 -3.675884 12 N s 99 3.631566 4 C py 254 -2.772513 10 C py 43 -2.369499 2 N s 281 -2.358558 11 C s Vector 464 Occ=0.000000D+00 E= 5.534780D+00 MO Center= 5.5D-01, 5.2D-01, 3.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 8.808859 12 N s 426 -7.972092 16 N s 253 -4.504163 10 C px 281 -3.759533 11 C s 194 3.633707 8 C s 39 -3.491585 2 N s 224 2.605874 9 C px 97 2.430911 4 C s 196 2.421998 8 C py 248 -2.422645 10 C s Vector 465 Occ=0.000000D+00 E= 5.586716D+00 MO Center= 4.2D-01, -3.3D-01, 2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.060436 7 C s 252 2.582199 10 C s 253 -2.429760 10 C px 126 -2.353524 5 C s 281 -2.103155 11 C s 97 2.037433 4 C s 54 1.927771 2 N dxy 196 -1.924110 8 C py 225 1.930043 9 C py 194 1.886500 8 C s Vector 466 Occ=0.000000D+00 E= 5.596804D+00 MO Center= 3.9D-01, -5.9D-02, 2.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 2.456513 12 N dxy 267 2.439040 10 C dxy 223 -2.125261 9 C s 112 -1.727947 4 C dxy 310 1.609486 12 N s 253 -1.491152 10 C px 128 1.461343 5 C py 252 1.255782 10 C s 54 -1.200476 2 N dxy 56 1.096704 2 N dyy Vector 467 Occ=0.000000D+00 E= 5.651553D+00 MO Center= -1.4D+00, 9.1D-01, -1.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 2.810508 16 N dxy 430 -2.515479 16 N s 196 2.446408 8 C py 281 -2.363704 11 C s 428 2.333390 16 N py 195 -2.274612 8 C px 54 1.996453 2 N dxy 209 -1.977753 8 C dxy 223 1.882583 9 C s 99 1.776978 4 C py Vector 468 Occ=0.000000D+00 E= 5.666121D+00 MO Center= 9.2D-01, -1.3D+00, 3.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.604024 10 C px 223 2.499673 9 C s 112 -2.035959 4 C dxy 311 2.039393 12 N px 252 -1.819240 10 C s 41 1.609492 2 N py 54 1.590552 2 N dxy 99 1.581579 4 C py 249 1.445457 10 C px 324 -1.438488 12 N dxx Vector 469 Occ=0.000000D+00 E= 5.779889D+00 MO Center= -1.8D-01, 1.3D+00, 2.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.571996 5 C s 267 3.669938 10 C dxy 209 3.182194 8 C dxy 225 -2.868890 9 C py 325 2.856440 12 N dxy 97 -2.821100 4 C s 238 2.783100 9 C dxy 122 -2.568032 5 C s 196 2.341860 8 C py 212 2.234340 8 C dyz Vector 470 Occ=0.000000D+00 E= 5.800105D+00 MO Center= 1.3D-01, -1.5D+00, 6.2D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.515316 5 C s 112 -4.426774 4 C dxy 267 -3.825971 10 C dxy 296 -3.698198 11 C dxy 325 -2.957715 12 N dxy 194 -2.629567 8 C s 122 -2.439560 5 C s 277 2.373186 11 C s 115 -2.121001 4 C dyz 281 -2.116222 11 C s Vector 471 Occ=0.000000D+00 E= 5.988907D+00 MO Center= 8.4D-01, 2.2D+00, 7.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 4.182007 9 C py 252 4.123099 10 C s 196 -3.529672 8 C py 426 2.590914 16 N s 223 -2.399498 9 C s 401 -2.319604 15 O s 126 -2.306933 5 C s 253 -2.118890 10 C px 546 2.097797 23 H s 254 1.979350 10 C py Vector 472 Occ=0.000000D+00 E= 6.238613D+00 MO Center= -1.6D-01, 2.2D+00, 4.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.418294 8 C s 223 -1.919503 9 C s 252 1.866245 10 C s 224 1.839255 9 C px 238 -1.806570 9 C dxy 426 1.657394 16 N s 195 1.513783 8 C px 196 -1.413697 8 C py 221 -1.383395 9 C py 395 -1.368842 15 O py Vector 473 Occ=0.000000D+00 E= 6.338993D+00 MO Center= -3.3D-01, 1.9D+00, 3.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 2.814839 8 C dxy 238 2.302557 9 C dxy 252 -2.220288 10 C s 430 -1.901170 16 N s 281 1.600078 11 C s 441 -1.581302 16 N dxy 210 1.530530 8 C dxz 223 1.517203 9 C s 424 -1.413886 16 N py 237 -1.364332 9 C dxx Vector 474 Occ=0.000000D+00 E= 6.376092D+00 MO Center= -1.6D-01, -1.6D+00, -2.1D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 2.225920 9 C dxy 269 2.201526 10 C dyy 112 -2.107260 4 C dxy 223 2.056294 9 C s 39 2.000883 2 N s 194 -2.002892 8 C s 126 1.923638 5 C s 277 -1.743040 11 C s 122 -1.657269 5 C s 209 1.581192 8 C dxy Vector 475 Occ=0.000000D+00 E= 6.396400D+00 MO Center= 1.8D+00, -9.6D-01, 6.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 269 2.241977 10 C dyy 327 -1.959085 12 N dyy 126 1.947958 5 C s 97 -1.519698 4 C s 310 1.407065 12 N s 314 -1.394663 12 N s 307 -1.386668 12 N px 43 1.324612 2 N s 366 1.254331 14 O py 238 1.247358 9 C dxy Vector 476 Occ=0.000000D+00 E= 6.479299D+00 MO Center= -1.8D+00, 1.9D+00, -1.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.857180 16 N px 481 1.745247 18 O px 488 1.429536 18 O s 440 -1.374976 16 N dxx 498 1.337562 18 O dxx 459 -1.147982 17 O s 223 1.016968 9 C s 196 -0.959920 8 C py 500 0.960594 18 O dxz 477 -0.927626 18 O px Vector 477 Occ=0.000000D+00 E= 6.508559D+00 MO Center= -9.5D-02, -1.6D+00, 2.5D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.495213 2 N px 98 -1.435921 4 C px 308 1.218616 12 N py 126 -1.176996 5 C s 325 1.152738 12 N dxy 14 -1.110760 1 O s 40 1.089205 2 N px 254 -1.074442 10 C py 282 -1.060450 11 C px 8 -1.034372 1 O py Vector 478 Occ=0.000000D+00 E= 6.523469D+00 MO Center= 1.8D+00, -1.0D+00, 5.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 1.984456 12 N py 325 1.941575 12 N dxy 254 -1.791810 10 C py 281 -1.749298 11 C s 126 1.396360 5 C s 312 1.255070 12 N py 337 1.227028 13 O py 267 1.155388 10 C dxy 343 -1.150782 13 O s 98 1.114004 4 C px Vector 479 Occ=0.000000D+00 E= 6.858491D+00 MO Center= -7.2D-01, -3.5D+00, -1.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.159821 1 O dxz 22 0.831500 1 O dyz 223 0.616199 9 C s 18 -0.567458 1 O dxx 26 -0.565475 1 O dxz 126 0.528780 5 C s 80 -0.513368 3 O dyz 23 0.499329 1 O dzz 169 -0.457949 7 C s 28 -0.419033 1 O dyz Vector 480 Occ=0.000000D+00 E= 6.864273D+00 MO Center= 3.2D+00, -7.8D-01, 1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 1.171180 14 O dxz 380 0.934920 14 O dyz 310 0.765882 12 N s 351 0.705777 13 O dyz 314 0.623140 12 N s 384 -0.579647 14 O dxz 97 0.490843 4 C s 349 -0.472324 13 O dxz 386 -0.452317 14 O dyz 376 -0.439112 14 O dxx Vector 481 Occ=0.000000D+00 E= 6.873414D+00 MO Center= -5.8D-01, 2.9D+00, 4.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.189194 17 O dxz 169 -0.692441 7 C s 407 0.686735 15 O dxz 126 0.618981 5 C s 471 -0.594147 17 O dxz 467 -0.582995 17 O dyz 409 -0.512944 15 O dyz 281 0.497921 11 C s 463 -0.448698 17 O dxx 133 -0.392645 5 C pz Vector 482 Occ=0.000000D+00 E= 6.893386D+00 MO Center= -6.6D-01, -1.3D+00, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.222352 3 O dyz 194 -0.790944 8 C s 349 -0.693352 13 O dxz 86 -0.629929 3 O dyz 128 0.620163 5 C py 546 0.517689 23 H s 22 0.505157 1 O dyz 77 -0.498497 3 O dxy 254 -0.471375 10 C py 314 0.445667 12 N s Vector 483 Occ=0.000000D+00 E= 6.896559D+00 MO Center= 1.8D+00, -4.1D-01, 5.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.712814 11 C s 349 1.150016 13 O dxz 80 0.852523 3 O dyz 546 -0.782701 23 H s 169 0.764861 7 C s 351 -0.650801 13 O dyz 253 0.641021 10 C px 378 0.634566 14 O dxz 252 -0.606421 10 C s 401 0.608766 15 O s Vector 484 Occ=0.000000D+00 E= 6.902538D+00 MO Center= -2.2D+00, 1.6D+00, -3.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.288848 7 C s 496 -1.218695 18 O dyz 223 1.092811 9 C s 252 -0.942413 10 C s 97 -0.775860 4 C s 130 -0.743114 5 C s 148 0.700848 6 H s 131 0.691895 5 C px 502 0.629197 18 O dyz 195 -0.593334 8 C px Vector 485 Occ=0.000000D+00 E= 6.963656D+00 MO Center= 2.0D+00, -6.0D-01, 6.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -2.157701 12 N s 126 2.084100 5 C s 43 -1.547296 2 N s 252 1.441991 10 C s 257 0.981683 10 C px 535 0.903601 22 H s 169 -0.830188 7 C s 296 0.833128 11 C dxy 165 -0.757182 7 C s 194 0.684857 8 C s Vector 486 Occ=0.000000D+00 E= 6.971547D+00 MO Center= 5.6D-01, -2.4D+00, 2.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.278780 2 N s 281 2.248038 11 C s 253 1.632827 10 C px 194 -1.218963 8 C s 97 -1.156345 4 C s 314 -1.152634 12 N s 252 -1.098714 10 C s 254 1.012043 10 C py 310 -1.002767 12 N s 169 0.908914 7 C s Vector 487 Occ=0.000000D+00 E= 7.000671D+00 MO Center= 2.3D+00, -7.2D-01, 8.1D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.843926 11 C s 223 -2.347864 9 C s 97 -1.534147 4 C s 128 1.540432 5 C py 254 1.535132 10 C py 312 -1.510178 12 N py 43 1.268595 2 N s 98 -1.258416 4 C px 339 1.063729 13 O s 195 1.025511 8 C px Vector 488 Occ=0.000000D+00 E= 7.024435D+00 MO Center= -1.9D+00, 1.9D+00, -2.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -2.428888 9 C s 165 2.328672 7 C s 430 2.209054 16 N s 169 1.780065 7 C s 195 1.713683 8 C px 98 1.436288 4 C px 99 -1.362240 4 C py 129 1.298822 5 C pz 199 1.181998 8 C px 426 1.135459 16 N s Vector 489 Occ=0.000000D+00 E= 7.038057D+00 MO Center= -1.2D+00, -1.0D+00, -3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.856398 11 C s 98 -2.058607 4 C px 165 -1.832070 7 C s 169 -1.732017 7 C s 254 1.567473 10 C py 196 -1.496143 8 C py 129 -1.339821 5 C pz 194 1.238828 8 C s 41 -1.073068 2 N py 43 -1.066213 2 N s Vector 490 Occ=0.000000D+00 E= 7.042762D+00 MO Center= -1.6D+00, 1.3D+00, -1.8D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 2.528053 5 C py 223 2.058616 9 C s 194 -1.670629 8 C s 196 1.636329 8 C py 99 1.521576 4 C py 225 -1.487995 9 C py 254 -1.466708 10 C py 169 -1.326124 7 C s 430 -1.282051 16 N s 97 1.036959 4 C s Vector 491 Occ=0.000000D+00 E= 7.052134D+00 MO Center= -1.1D+00, -2.7D+00, -4.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.621980 5 C py 281 -1.270599 11 C s 196 1.228088 8 C py 254 -1.007622 10 C py 22 -0.952710 1 O dyz 194 -0.926353 8 C s 97 0.849935 4 C s 225 -0.786915 9 C py 169 0.751773 7 C s 129 0.707210 5 C pz Vector 492 Occ=0.000000D+00 E= 7.055580D+00 MO Center= 2.6D+00, -6.4D-01, 9.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 380 1.012598 14 O dyz 349 0.817304 13 O dxz 351 0.791765 13 O dyz 386 -0.731942 14 O dyz 378 -0.714252 14 O dxz 328 -0.709506 12 N dyz 357 -0.575207 13 O dyz 355 -0.567277 13 O dxz 252 0.533539 10 C s 281 0.527569 11 C s Vector 493 Occ=0.000000D+00 E= 7.074741D+00 MO Center= -1.3D+00, 2.4D+00, 1.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 -0.919350 18 O dxz 467 0.904165 17 O dyz 169 0.731048 7 C s 409 -0.605796 15 O dyz 500 0.602902 18 O dxz 473 -0.594283 17 O dyz 165 0.560323 7 C s 197 0.528467 8 C pz 429 -0.509371 16 N pz 497 -0.454121 18 O dzz Vector 494 Occ=0.000000D+00 E= 7.086178D+00 MO Center= -8.6D-01, -2.5D+00, -2.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.943654 7 C s 78 0.934133 3 O dxz 22 0.817989 1 O dyz 223 -0.797129 9 C s 281 0.669094 11 C s 84 -0.629177 3 O dxz 20 -0.614323 1 O dxz 133 -0.571812 5 C pz 165 -0.572725 7 C s 28 -0.549113 1 O dyz Vector 495 Occ=0.000000D+00 E= 7.100117D+00 MO Center= 2.7D+00, 4.3D-02, 9.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.469616 11 C s 254 2.280524 10 C py 223 -1.744991 9 C s 351 1.155372 13 O dyz 380 -1.088151 14 O dyz 224 -0.975974 9 C px 283 0.953239 11 C py 97 -0.942418 4 C s 225 0.920178 9 C py 312 -0.807265 12 N py Vector 496 Occ=0.000000D+00 E= 7.100529D+00 MO Center= 8.0D-01, 1.7D+00, 7.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -1.169608 11 C s 126 1.078744 5 C s 169 1.061312 7 C s 409 1.003294 15 O dyz 415 -0.724580 15 O dyz 406 -0.719895 15 O dxy 130 -0.713307 5 C s 133 0.688666 5 C pz 43 0.656713 2 N s 410 0.654036 15 O dzz Vector 497 Occ=0.000000D+00 E= 7.111458D+00 MO Center= -2.4D-01, 2.4D+00, 4.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.998952 15 O dxz 465 -0.740717 17 O dxz 413 -0.687468 15 O dxz 409 -0.677389 15 O dyz 494 0.664367 18 O dxz 223 0.514403 9 C s 500 -0.511165 18 O dxz 471 0.471227 17 O dxz 415 0.459525 15 O dyz 442 -0.420066 16 N dxz Vector 498 Occ=0.000000D+00 E= 7.178788D+00 MO Center= 1.4D+00, -1.3D+00, 4.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.056701 5 C py 312 0.853887 12 N py 254 -0.800546 10 C py 77 -0.783388 3 O dxy 195 0.673238 8 C px 224 0.650403 9 C px 165 0.616725 7 C s 252 0.591415 10 C s 98 -0.584848 4 C px 350 -0.583701 13 O dyy Vector 499 Occ=0.000000D+00 E= 7.188713D+00 MO Center= 4.8D-01, -1.8D+00, 1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.824011 11 C s 97 -1.589198 4 C s 283 1.160915 11 C py 126 1.143876 5 C s 196 -1.005528 8 C py 252 -1.005235 10 C s 99 -1.000167 4 C py 77 0.982181 3 O dxy 296 -0.931804 11 C dxy 128 -0.910590 5 C py Vector 500 Occ=0.000000D+00 E= 7.204311D+00 MO Center= -1.6D+00, 2.5D+00, 7.7D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.760092 8 C s 493 1.297461 18 O dxy 128 -1.177752 5 C py 464 -1.096813 17 O dxy 281 -0.967677 11 C s 499 -0.964097 18 O dxy 470 0.846677 17 O dxy 224 0.826734 9 C px 455 -0.779888 17 O s 98 0.712620 4 C px Vector 501 Occ=0.000000D+00 E= 7.267433D+00 MO Center= -8.3D-01, 2.7D+00, 3.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.320916 16 N s 455 -2.016241 17 O s 238 1.158123 9 C dxy 195 1.145135 8 C px 223 -0.932335 9 C s 126 0.903892 5 C s 43 0.841964 2 N s 314 0.820968 12 N s 209 0.806243 8 C dxy 474 0.807112 17 O dzz Vector 502 Occ=0.000000D+00 E= 7.315917D+00 MO Center= 7.5D-01, -7.3D-01, 3.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.342529 2 N s 310 1.892485 12 N s 169 1.610293 7 C s 43 1.579598 2 N s 99 1.510024 4 C py 311 -1.517124 12 N px 41 1.490242 2 N py 281 -1.419527 11 C s 430 1.411120 16 N s 253 -1.277757 10 C px Vector 503 Occ=0.000000D+00 E= 7.351811D+00 MO Center= 1.4D-01, -1.6D+00, 9.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.491800 2 N s 310 -3.284007 12 N s 223 2.934411 9 C s 97 -2.859470 4 C s 99 2.856356 4 C py 253 2.245273 10 C px 41 1.994141 2 N py 43 1.983013 2 N s 252 1.801895 10 C s 195 -1.723598 8 C px Vector 504 Occ=0.000000D+00 E= 7.356878D+00 MO Center= -1.3D-01, 2.0D+00, 4.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 3.625348 12 N s 430 -3.458112 16 N s 426 -3.417411 16 N s 194 3.060677 8 C s 253 -2.690514 10 C px 281 -2.637417 11 C s 397 -2.216256 15 O s 428 2.100212 16 N py 196 1.720448 8 C py 195 -1.680712 8 C px Vector 505 Occ=0.000000D+00 E= 7.485766D+00 MO Center= 5.3D-01, 1.9D+00, 6.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.070199 15 O s 426 -4.745390 16 N s 225 -4.662324 9 C py 252 -4.448526 10 C s 196 3.578038 8 C py 398 -2.467309 15 O px 219 -2.419617 9 C s 223 2.323784 9 C s 240 -2.296487 9 C dyy 126 2.256757 5 C s Vector 506 Occ=0.000000D+00 E= 7.513231D+00 MO Center= 5.2D-01, 1.5D+00, 5.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 4.935473 15 O s 223 3.963848 9 C s 225 -3.890832 9 C py 126 3.630837 5 C s 281 3.303573 11 C s 253 3.153039 10 C px 194 -2.948741 8 C s 252 -2.845398 10 C s 196 2.777669 8 C py 219 -2.147095 9 C s Vector 507 Occ=0.000000D+00 E= 7.521609D+00 MO Center= -8.2D-01, -2.0D+00, -2.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.343729 2 N s 68 3.058515 3 O s 10 2.309180 1 O s 281 -2.261221 11 C s 368 1.942312 14 O s 484 -1.533650 18 O s 41 1.483092 2 N py 69 1.489824 3 O px 312 1.489786 12 N py 35 -1.374279 2 N s Vector 508 Occ=0.000000D+00 E= 7.528701D+00 MO Center= 1.4D+00, -4.0D-01, 6.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 3.376973 14 O s 314 2.294104 12 N s 484 -1.873406 18 O s 430 -1.728345 16 N s 10 -1.680650 1 O s 370 1.606996 14 O py 311 -1.554857 12 N px 253 -1.478100 10 C px 43 -1.437840 2 N s 281 -1.382597 11 C s Vector 509 Occ=0.000000D+00 E= 7.548420D+00 MO Center= 1.1D+00, 4.5D-01, 6.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 3.628168 13 O s 312 -3.302176 12 N py 254 3.257922 10 C py 455 -3.068058 17 O s 10 2.748742 1 O s 368 -2.708935 14 O s 225 2.090564 9 C py 196 -1.951274 8 C py 223 -1.679657 9 C s 98 1.564532 4 C px Vector 510 Occ=0.000000D+00 E= 7.573688D+00 MO Center= 1.7D-01, -7.5D-01, 1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.267508 9 C s 281 -4.803174 11 C s 68 -3.781437 3 O s 312 3.456780 12 N py 339 -3.367749 13 O s 10 3.240202 1 O s 98 3.243897 4 C px 40 -2.963184 2 N px 254 -2.895396 10 C py 368 2.857269 14 O s Vector 511 Occ=0.000000D+00 E= 7.582905D+00 MO Center= -1.4D+00, 4.1D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.347405 5 C s 223 -4.696976 9 C s 484 -4.195867 18 O s 455 4.125344 17 O s 195 3.792343 8 C px 98 3.766757 4 C px 427 -3.665830 16 N px 281 -3.619652 11 C s 10 3.571209 1 O s 68 -3.178438 3 O s Vector 512 Occ=0.000000D+00 E= 7.666390D+00 MO Center= -2.5D-02, 2.6D+00, 5.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -2.892445 16 N s 484 -2.839234 18 O s 194 2.787260 8 C s 427 -2.293196 16 N px 126 2.124028 5 C s 196 1.851910 8 C py 238 1.855336 9 C dxy 223 -1.777706 9 C s 455 1.705001 17 O s 209 1.547724 8 C dxy Vector 513 Occ=0.000000D+00 E= 7.693472D+00 MO Center= 9.8D-01, 2.3D+00, 8.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.235955 9 C px 195 2.686937 8 C px 399 2.407300 15 O py 412 -2.369023 15 O dxy 401 -2.351266 15 O s 545 -2.236265 23 H s 194 1.946096 8 C s 551 -1.808688 23 H px 406 1.781476 15 O dxy 254 -1.740485 10 C py Vector 514 Occ=0.000000D+00 E= 8.769941D+00 MO Center= 6.9D-01, -4.7D-01, 2.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.438057 11 C s 252 3.631543 10 C s 248 3.455991 10 C s 97 3.435187 4 C s 219 2.940087 9 C s 314 -2.712232 12 N s 281 2.370292 11 C s 93 2.288701 4 C s 223 2.223582 9 C s 169 2.110018 7 C s Vector 515 Occ=0.000000D+00 E= 8.810014D+00 MO Center= 1.7D-01, 2.8D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.212164 9 C s 194 4.053920 8 C s 223 3.408851 9 C s 97 -3.075038 4 C s 190 2.934504 8 C s 277 -2.756527 11 C s 93 -2.601067 4 C s 430 -2.326001 16 N s 43 2.253509 2 N s 236 -2.099242 9 C dzz Vector 516 Occ=0.000000D+00 E= 8.939469D+00 MO Center= -1.9D-01, 1.1D-02, -4.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.520538 10 C s 165 5.189254 7 C s 194 -3.733004 8 C s 97 -3.164088 4 C s 248 3.172901 10 C s 190 -3.137808 8 C s 169 2.864637 7 C s 126 -2.791916 5 C s 161 2.780508 7 C s 430 2.689767 16 N s Vector 517 Occ=0.000000D+00 E= 8.972551D+00 MO Center= -7.2D-01, -7.5D-02, -1.3D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.882460 7 C s 126 -5.774057 5 C s 169 5.613030 7 C s 161 3.941800 7 C s 252 -3.655183 10 C s 130 -2.474766 5 C s 97 2.350868 4 C s 173 -2.327894 7 C dxx 182 -2.337968 7 C dyy 176 -2.325519 7 C dyy Vector 518 Occ=0.000000D+00 E= 9.012110D+00 MO Center= -1.2D+00, -6.8D-02, -1.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.647835 5 C s 122 4.229275 5 C s 169 4.212287 7 C s 161 3.437935 7 C s 140 -2.993848 5 C dxx 143 -2.944402 5 C dyy 145 -2.855828 5 C dzz 139 -2.749217 5 C dzz 134 -2.703568 5 C dxx 137 -2.692910 5 C dyy Vector 519 Occ=0.000000D+00 E= 9.038098D+00 MO Center= -4.2D-02, 2.1D-01, 7.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.430696 8 C s 223 -7.024993 9 C s 97 -4.505238 4 C s 281 3.579446 11 C s 190 2.939829 8 C s 252 2.664989 10 C s 93 -2.636044 4 C s 219 -2.629945 9 C s 126 -2.329047 5 C s 277 2.175975 11 C s Vector 520 Occ=0.000000D+00 E= 9.137628D+00 MO Center= 3.5D-01, -5.9D-01, 1.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.936239 11 C s 97 7.383041 4 C s 252 6.917182 10 C s 223 -5.419488 9 C s 126 -5.043830 5 C s 194 4.587611 8 C s 277 -3.093057 11 C s 93 2.425703 4 C s 248 2.257644 10 C s 300 1.858021 11 C dzz Vector 521 Occ=0.000000D+00 E= 1.283875D+01 MO Center= 7.1D-01, -1.2D+00, 2.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 -5.305531 12 N s 39 5.246938 2 N s 35 4.666277 2 N s 306 -4.664255 12 N s 52 -2.240534 2 N dzz 318 2.244285 12 N dxx 323 2.246752 12 N dzz 47 -2.228953 2 N dxx 50 -2.238488 2 N dyy 321 2.223405 12 N dyy Vector 522 Occ=0.000000D+00 E= 1.285193D+01 MO Center= 7.1D-01, -5.6D-01, 3.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.460244 12 N s 306 4.699974 12 N s 39 4.474188 2 N s 35 3.866064 2 N s 426 -3.230702 16 N s 422 -2.781008 16 N s 318 -2.275676 12 N dxx 323 -2.278660 12 N dzz 321 -2.258051 12 N dyy 327 -1.933920 12 N dyy Vector 523 Occ=0.000000D+00 E= 1.287980D+01 MO Center= -1.3D+00, 1.2D+00, -8.9D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.423907 16 N s 422 5.807857 16 N s 39 3.731562 2 N s 434 -2.856228 16 N dxx 437 -2.864126 16 N dyy 439 -2.867795 16 N dzz 35 2.837716 2 N s 440 -2.490941 16 N dxx 445 -2.501596 16 N dzz 443 -2.459038 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.792828D+01 MO Center= 8.8D-01, -7.9D-01, 4.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -5.057232 12 N s 43 4.888679 2 N s 364 -3.473774 14 O s 339 -3.382442 13 O s 335 -3.356673 13 O s 64 3.335714 3 O s 6 3.267816 1 O s 343 3.268999 13 O s 368 -3.279958 14 O s 10 3.239343 1 O s Vector 525 Occ=0.000000D+00 E= 1.795284D+01 MO Center= -6.1D-01, 2.2D+00, 3.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.231908 16 N s 451 4.975458 17 O s 455 4.908062 17 O s 459 -4.276029 17 O s 480 3.968575 18 O s 484 3.813646 18 O s 314 -3.725211 12 N s 488 -3.545775 18 O s 223 -2.625288 9 C s 397 -2.553845 15 O s Vector 526 Occ=0.000000D+00 E= 1.796506D+01 MO Center= 5.0D-01, -1.8D+00, 1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.135960 2 N s 314 5.586333 12 N s 64 4.091191 3 O s 68 4.035159 3 O s 6 3.987446 1 O s 10 3.985847 1 O s 14 -3.879903 1 O s 335 3.520477 13 O s 339 3.512148 13 O s 72 -3.489603 3 O s Vector 527 Occ=0.000000D+00 E= 1.802994D+01 MO Center= 1.3D-01, 1.9D+00, 5.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.490431 15 O s 393 5.727873 15 O s 430 5.294343 16 N s 488 -4.600863 18 O s 484 4.311515 18 O s 480 4.021234 18 O s 223 3.738552 9 C s 314 3.026949 12 N s 252 -2.685188 10 C s 405 -2.604407 15 O dxx Vector 528 Occ=0.000000D+00 E= 1.814369D+01 MO Center= 1.1D+00, -1.5D+00, 3.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.750392 1 O s 343 -5.575119 13 O s 372 5.480182 14 O s 72 -4.924465 3 O s 316 4.498009 12 N py 10 -4.359101 1 O s 339 4.319685 13 O s 368 -4.340087 14 O s 68 3.919565 3 O s 335 3.801046 13 O s Vector 529 Occ=0.000000D+00 E= 1.815507D+01 MO Center= 4.8D-01, -1.3D+00, 2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -5.874460 3 O s 14 5.649242 1 O s 343 5.431542 13 O s 372 -5.323714 14 O s 316 -4.781202 12 N py 68 4.471507 3 O s 10 -4.322851 1 O s 44 -4.162625 2 N px 339 -4.024803 13 O s 368 3.962486 14 O s Vector 530 Occ=0.000000D+00 E= 1.818430D+01 MO Center= -1.2D+00, 2.3D+00, 1.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.014663 17 O s 488 -6.711779 18 O s 455 -6.180413 17 O s 484 5.342675 18 O s 451 -4.873275 17 O s 480 4.278475 18 O s 431 -4.237743 16 N px 432 -3.653524 16 N py 397 -2.768990 15 O s 72 -2.623450 3 O s Vector 531 Occ=0.000000D+00 E= 3.554501D+01 MO Center= -1.1D+00, -7.0D-02, -2.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.670833 7 C s 169 5.773318 7 C s 161 5.279281 7 C s 157 -4.294074 7 C s 126 3.317010 5 C s 184 -2.948491 7 C dzz 182 -2.845087 7 C dyy 133 2.759395 5 C pz 179 -2.762919 7 C dxx 178 -2.654684 7 C dzz Vector 532 Occ=0.000000D+00 E= 3.569905D+01 MO Center= 3.8D-01, -3.5D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.474433 11 C s 194 4.160769 8 C s 97 4.044561 4 C s 252 3.832811 10 C s 126 3.716573 5 C s 169 3.268793 7 C s 219 3.031961 9 C s 273 -2.686338 11 C s 281 2.617186 11 C s 314 -2.187448 12 N s Vector 533 Occ=0.000000D+00 E= 3.615492D+01 MO Center= 4.0D-01, -2.6D-02, 2.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.173523 9 C s 277 -3.966710 11 C s 223 3.272758 9 C s 281 -3.270073 11 C s 215 -2.874228 9 C s 194 2.838708 8 C s 273 2.734356 11 C s 97 -2.411232 4 C s 190 2.211580 8 C s 237 -2.093612 9 C dxx Vector 534 Occ=0.000000D+00 E= 3.625113D+01 MO Center= -9.2D-03, 3.0D-01, -8.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.985916 10 C s 194 -6.072916 8 C s 126 4.166720 5 C s 165 -3.890000 7 C s 281 -3.429418 11 C s 190 -3.195692 8 C s 248 3.124993 10 C s 314 -3.105675 12 N s 186 2.818202 8 C s 244 -2.767889 10 C s Vector 535 Occ=0.000000D+00 E= 3.634833D+01 MO Center= -1.4D-01, -4.1D-01, -5.0D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.147528 4 C s 223 5.285318 9 C s 194 -4.837228 8 C s 252 -3.895300 10 C s 93 3.723631 4 C s 281 -3.329646 11 C s 89 -3.256953 4 C s 43 -3.059132 2 N s 114 -2.836946 4 C dyy 116 -2.346378 4 C dzz Vector 536 Occ=0.000000D+00 E= 3.669126D+01 MO Center= -1.6D-01, -9.8D-02, -2.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.256246 5 C s 252 -5.128754 10 C s 122 4.358296 5 C s 223 4.129756 9 C s 281 3.869634 11 C s 248 -3.821625 10 C s 165 -3.452437 7 C s 118 -3.371357 5 C s 97 -3.339754 4 C s 194 -3.220371 8 C s Vector 537 Occ=0.000000D+00 E= 3.684711D+01 MO Center= -2.6D-01, -6.8D-02, -1.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.425640 5 C s 97 4.068944 4 C s 194 3.843041 8 C s 165 -3.414831 7 C s 223 -3.161075 9 C s 93 3.136148 4 C s 281 -3.027902 11 C s 190 2.998454 8 C s 219 -2.815076 9 C s 43 -2.588437 2 N s Vector 538 Occ=0.000000D+00 E= 5.106926D+01 MO Center= 7.5D-03, -1.4D+00, 2.8D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.644055 2 N s 310 -4.674451 12 N s 35 4.179380 2 N s 31 -3.493072 2 N s 306 -2.993970 12 N s 302 2.480927 12 N s 426 -2.408343 16 N s 58 -2.188655 2 N dzz 56 -2.158228 2 N dyy 53 -2.136593 2 N dxx Vector 539 Occ=0.000000D+00 E= 5.113260D+01 MO Center= 7.0D-01, 7.1D-01, 4.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.314970 12 N s 426 -5.851615 16 N s 306 3.838402 12 N s 422 -3.408473 16 N s 302 -3.224538 12 N s 418 2.937844 16 N s 39 2.128301 2 N s 329 -2.048027 12 N dzz 324 -2.022811 12 N dxx 327 -1.967880 12 N dyy Vector 540 Occ=0.000000D+00 E= 5.140082D+01 MO Center= -6.0D-01, 1.5D-01, 8.6D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.828165 16 N s 39 5.747759 2 N s 310 3.761068 12 N s 422 3.602570 16 N s 418 -3.142366 16 N s 35 3.007885 2 N s 31 -2.619535 2 N s 306 2.352956 12 N s 440 -2.090110 16 N dxx 445 -2.095651 16 N dzz Vector 541 Occ=0.000000D+00 E= 6.772034D+01 MO Center= 1.2D+00, -1.4D+00, 4.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.922524 12 N s 43 -6.121872 2 N s 368 4.037791 14 O s 343 -3.954603 13 O s 339 3.687897 13 O s 10 -3.569651 1 O s 372 -3.408892 14 O s 68 -3.312757 3 O s 72 3.312752 3 O s 14 3.170121 1 O s Vector 542 Occ=0.000000D+00 E= 6.784400D+01 MO Center= -8.0D-02, 8.8D-01, 2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.270351 16 N s 314 -5.677736 12 N s 43 -4.112740 2 N s 455 3.914184 17 O s 459 -3.775893 17 O s 484 3.130608 18 O s 343 3.060618 13 O s 339 -2.981561 13 O s 488 -2.995123 18 O s 68 -2.766129 3 O s Vector 543 Occ=0.000000D+00 E= 6.789999D+01 MO Center= -4.6D-01, 1.9D-02, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.788495 16 N s 43 6.728276 2 N s 314 4.144342 12 N s 459 -3.735043 17 O s 14 -3.687912 1 O s 455 3.695140 17 O s 10 3.559416 1 O s 484 2.967479 18 O s 68 2.925337 3 O s 488 -2.882519 18 O s Vector 544 Occ=0.000000D+00 E= 6.823984D+01 MO Center= -2.9D-01, 2.1D+00, 3.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -6.636930 18 O s 397 6.410790 15 O s 484 5.340483 18 O s 430 4.634136 16 N s 223 4.402216 9 C s 393 3.716448 15 O s 389 -3.281671 15 O s 431 -3.200585 16 N px 480 3.159889 18 O s 252 -2.988381 10 C s Vector 545 Occ=0.000000D+00 E= 6.848491D+01 MO Center= 1.9D+00, -8.7D-01, 6.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 7.462906 13 O s 372 -7.363459 14 O s 316 -6.259240 12 N py 368 5.261082 14 O s 339 -5.227924 13 O s 14 -5.035777 1 O s 72 3.935691 3 O s 10 3.499855 1 O s 335 -3.041771 13 O s 364 3.010024 14 O s Vector 546 Occ=0.000000D+00 E= 6.855654D+01 MO Center= -2.4D-01, -2.2D+00, -7.0D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -7.997836 3 O s 14 7.832476 1 O s 44 -5.694213 2 N px 68 5.649695 3 O s 10 -5.427059 1 O s 343 4.957152 13 O s 372 -4.849677 14 O s 316 -4.503768 12 N py 339 -3.365928 13 O s 368 3.277938 14 O s Vector 547 Occ=0.000000D+00 E= 6.879429D+01 MO Center= -8.3D-01, 2.5D+00, 3.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.119714 17 O s 488 -6.653693 18 O s 455 -6.590106 17 O s 484 4.774977 18 O s 397 -4.666574 15 O s 431 -4.495887 16 N px 432 -4.222615 16 N py 451 -3.374036 17 O s 447 3.017750 17 O s 433 -2.816968 16 N pz center of mass -------------- x = 0.04585381 y = 0.00854256 z = 0.05183695 moments of inertia (a.u.) ------------------ 4059.994095006438 5.762147392661 -1056.564126238725 5.762147392661 3651.601669569526 -338.809698176932 -1056.564126238725 -338.809698176932 6385.370350909824 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 -0.302294 -0.921784 -0.921784 1.541275 1 0 1 0 0.296493 -0.591349 -0.591349 1.479191 1 0 0 1 -0.601949 -0.134846 -0.134846 -0.332257 2 2 0 0 -106.843777 -812.339706 -812.339706 1517.835635 2 1 1 0 0.719096 2.817849 2.817849 -4.916602 2 1 0 1 -10.124351 -279.735068 -279.735068 549.345785 2 0 2 0 -107.479937 -916.479227 -916.479227 1725.478518 2 0 1 1 -2.417265 -87.346102 -87.346102 172.274939 2 0 0 2 -75.620191 -223.584982 -223.584982 371.549773 Line search: step= 1.00 grad=-1.6D-07 hess=-9.5D-08 energy= -961.313365 mode=accept new step= 1.00 predicted energy= -961.313365 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 20 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.53382472 -3.67159137 -0.07772054 2 N 7.0000 -1.13741179 -2.64170151 -0.41653827 3 O 8.0000 -2.28507909 -2.66556147 -0.89504874 4 C 6.0000 -0.51681168 -1.36640547 -0.26083064 5 C 6.0000 -1.26090272 -0.15163118 -0.74211000 6 H 1.0000 -2.30653120 -0.23155960 -0.45069112 7 C 6.0000 -1.22060794 -0.03596668 -2.28641789 8 C 6.0000 -0.68138227 1.07903271 -0.08010125 9 C 6.0000 0.63302239 1.13810683 0.44234967 10 C 6.0000 1.38117597 -0.07452877 0.50633065 11 C 6.0000 0.73441525 -1.30426051 0.25732350 12 N 7.0000 2.74253485 -0.11997729 0.93117639 13 O 8.0000 3.39179037 0.92821947 1.01428524 14 O 8.0000 3.23917691 -1.23486438 1.18098964 15 O 8.0000 1.12039638 2.26341475 0.91901951 16 N 7.0000 -1.48870924 2.19713308 -0.04956417 17 O 8.0000 -1.04672814 3.30583242 0.44017142 18 O 8.0000 -2.64610904 2.14576072 -0.49925131 19 H 1.0000 -1.68319788 -0.91132444 -2.73900225 20 H 1.0000 -0.18944510 0.03768700 -2.63429902 21 H 1.0000 -1.76550083 0.85003465 -2.60802963 22 H 1.0000 1.25841295 -2.21273009 0.50284578 23 H 1.0000 0.35653761 2.92670408 0.81900951 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1268.8298793799 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.5412749329 1.4791912013 -0.3322573706 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94388E-07 Largest S eigenvalue : 5.55262E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.94D-07 9.95D-07 1.18D-06 1.68D-06 3.89D-06 5.55D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 25659.7 Time prior to 1st pass: 25659.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.3133647155 -2.23D+03 3.57D-06 7.79D-07 25750.0 d= 0,ls=0.0,diis 2 -961.3133641367 5.79D-07 2.68D-06 6.87D-06 25842.1 Total DFT energy = -961.313364136711 One electron energy = -3851.829417289137 Coulomb energy = 1742.925763837716 Exchange-Corr. energy = -121.239590065234 Nuclear repulsion energy = 1268.829879379944 Numeric. integr. density = 126.000002220778 Total iterative time = 182.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.906054D+01 MO Center= 1.1D+00, 2.3D+00, 9.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552722 15 O s 389 0.463102 15 O s 397 0.048055 15 O s 223 0.029957 9 C s Vector 2 Occ=2.000000D+00 E=-1.904078D+01 MO Center= -2.3D+00, -2.7D+00, -8.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552702 3 O s 60 0.463230 3 O s 72 -0.059106 3 O s 68 0.045811 3 O s 43 0.039467 2 N s 44 -0.030218 2 N px Vector 3 Occ=2.000000D+00 E=-1.903971D+01 MO Center= -1.0D+00, 3.3D+00, 4.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552718 17 O s 447 0.463194 17 O s 459 -0.060559 17 O s 455 0.047738 17 O s 430 0.045283 16 N s Vector 4 Occ=2.000000D+00 E=-1.903741D+01 MO Center= -5.3D-01, -3.7D+00, -7.8D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552702 1 O s 2 0.463232 1 O s 14 -0.060837 1 O s 10 0.045982 1 O s 43 0.045698 2 N s Vector 5 Occ=2.000000D+00 E=-1.903671D+01 MO Center= -2.6D+00, 2.1D+00, -5.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552707 18 O s 476 0.463214 18 O s 488 -0.060144 18 O s 484 0.046836 18 O s 430 0.043706 16 N s 431 -0.028893 16 N px Vector 6 Occ=2.000000D+00 E=-1.903383D+01 MO Center= 3.4D+00, 9.3D-01, 1.0D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552695 13 O s 331 0.463241 13 O s 343 -0.059917 13 O s 339 0.045126 13 O s 314 0.042358 12 N s 316 0.033020 12 N py Vector 7 Occ=2.000000D+00 E=-1.903168D+01 MO Center= 3.2D+00, -1.2D+00, 1.2D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552698 14 O s 360 0.463240 14 O s 372 -0.057129 14 O s 368 0.045219 14 O s 314 0.041887 12 N s 316 -0.030255 12 N py Vector 8 Occ=2.000000D+00 E=-1.443415D+01 MO Center= -1.1D+00, -2.6D+00, -4.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559278 2 N s 31 0.457657 2 N s 39 0.054307 2 N s Vector 9 Occ=2.000000D+00 E=-1.443277D+01 MO Center= 2.7D+00, -1.2D-01, 9.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559283 12 N s 302 0.457663 12 N s 310 0.052098 12 N s Vector 10 Occ=2.000000D+00 E=-1.442934D+01 MO Center= -1.5D+00, 2.2D+00, -5.0D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559285 16 N s 418 0.457626 16 N s 426 0.054979 16 N s Vector 11 Occ=2.000000D+00 E=-1.018307D+01 MO Center= 6.3D-01, 1.1D+00, 4.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565316 9 C s 215 0.452709 9 C s 219 0.038552 9 C s 223 0.033180 9 C s Vector 12 Occ=2.000000D+00 E=-1.012283D+01 MO Center= 1.4D+00, -7.5D-02, 5.1D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.565163 10 C s 244 0.452385 10 C s 252 0.059767 10 C s 248 0.033618 10 C s 314 -0.030949 12 N s Vector 13 Occ=2.000000D+00 E=-1.012209D+01 MO Center= -6.8D-01, 1.1D+00, -8.0D-02, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565211 8 C s 186 0.452420 8 C s 194 0.059347 8 C s 190 0.031349 8 C s Vector 14 Occ=2.000000D+00 E=-1.011966D+01 MO Center= -5.2D-01, -1.4D+00, -2.6D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565054 4 C s 89 0.452306 4 C s 97 0.063629 4 C s 43 -0.032297 2 N s 93 0.031474 4 C s Vector 15 Occ=2.000000D+00 E=-1.010471D+01 MO Center= 7.3D-01, -1.3D+00, 2.6D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564914 11 C s 273 0.452419 11 C s 277 0.041110 11 C s 281 0.031750 11 C s Vector 16 Occ=2.000000D+00 E=-1.010364D+01 MO Center= -1.3D+00, -1.5D-01, -7.4D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565305 5 C s 118 0.452492 5 C s 126 0.038636 5 C s 122 0.036868 5 C s 165 -0.025563 7 C s Vector 17 Occ=2.000000D+00 E=-1.006743D+01 MO Center= -1.2D+00, -3.6D-02, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565200 7 C s 157 0.452924 7 C s 165 0.064583 7 C s 161 0.031091 7 C s 169 0.028145 7 C s Vector 18 Occ=2.000000D+00 E=-1.103723D+00 MO Center= -1.3D+00, -2.9D+00, -4.5D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.393027 2 N s 64 0.265001 3 O s 6 0.261511 1 O s 10 0.157925 1 O s 39 0.156744 2 N s 68 0.155902 3 O s 31 -0.139802 2 N s 43 0.106388 2 N s 30 -0.092531 2 N s 60 -0.091022 3 O s Vector 19 Occ=2.000000D+00 E=-1.100498D+00 MO Center= 3.0D+00, -1.0D-01, 1.0D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.391959 12 N s 335 0.268163 13 O s 364 0.255122 14 O s 310 0.163749 12 N s 339 0.156040 13 O s 368 0.151598 14 O s 302 -0.139805 12 N s 314 0.099607 12 N s 301 -0.092543 12 N s 331 -0.092017 13 O s Vector 20 Occ=2.000000D+00 E=-1.094235D+00 MO Center= -1.6D+00, 2.4D+00, -5.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.387594 16 N s 480 0.274868 18 O s 451 0.243627 17 O s 484 0.170782 18 O s 426 0.165893 16 N s 455 0.141235 17 O s 418 -0.137812 16 N s 430 0.116005 16 N s 476 -0.094903 18 O s 417 -0.091079 16 N s Vector 21 Occ=2.000000D+00 E=-9.854571D-01 MO Center= 7.6D-01, 2.1D+00, 7.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.476818 15 O s 397 0.333187 15 O s 389 -0.162484 15 O s 219 0.159598 9 C s 223 0.150291 9 C s 388 -0.105232 15 O s 480 -0.102443 18 O s 252 -0.095897 10 C s 225 -0.094861 9 C py 484 -0.077525 18 O s Vector 22 Occ=2.000000D+00 E=-9.284359D-01 MO Center= -1.3D+00, -3.0D+00, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.357196 1 O s 64 -0.355453 3 O s 10 0.269751 1 O s 68 -0.268172 3 O s 36 0.165523 2 N px 2 -0.122462 1 O s 60 0.121707 3 O s 32 0.115473 2 N px 37 -0.096165 2 N py 1 -0.079304 1 O s Vector 23 Occ=2.000000D+00 E=-9.234769D-01 MO Center= 3.0D+00, -1.1D-01, 1.0D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 364 -0.355414 14 O s 335 0.350118 13 O s 368 -0.263146 14 O s 339 0.256412 13 O s 308 0.204179 12 N py 304 0.142841 12 N py 360 0.121598 14 O s 331 -0.119547 13 O s 359 0.078745 14 O s 330 -0.077439 13 O s Vector 24 Occ=2.000000D+00 E=-9.148551D-01 MO Center= -1.4D+00, 2.5D+00, 8.2D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.376295 17 O s 480 -0.319833 18 O s 455 0.283640 17 O s 484 -0.247339 18 O s 423 0.138605 16 N px 447 -0.128251 17 O s 393 -0.118951 15 O s 476 0.109594 18 O s 424 0.101357 16 N py 419 0.096022 16 N px Vector 25 Occ=2.000000D+00 E=-7.903840D-01 MO Center= -5.9D-02, -1.9D-01, -3.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.221711 4 C s 248 0.196501 10 C s 277 0.197478 11 C s 190 0.195308 8 C s 122 0.175244 5 C s 219 0.133725 9 C s 393 -0.102568 15 O s 89 -0.081607 4 C s 252 0.078593 10 C s 397 -0.078434 15 O s Vector 26 Occ=2.000000D+00 E=-7.339104D-01 MO Center= -1.5D-01, 7.0D-01, 9.2D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.261268 8 C s 248 -0.199292 10 C s 430 -0.170182 16 N s 277 -0.163228 11 C s 422 0.141922 16 N s 480 -0.137569 18 O s 451 -0.135013 17 O s 424 -0.124873 16 N py 484 -0.117756 18 O s 194 0.113232 8 C s Vector 27 Occ=2.000000D+00 E=-7.211306D-01 MO Center= 1.5D-01, -7.1D-01, 2.9D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.253401 4 C s 248 -0.211408 10 C s 43 -0.156032 2 N s 219 -0.148021 9 C s 314 0.126496 12 N s 37 0.123746 2 N py 252 -0.122658 10 C s 35 0.119188 2 N s 64 -0.118620 3 O s 6 -0.109181 1 O s Vector 28 Occ=2.000000D+00 E=-6.524521D-01 MO Center= -1.0D+00, -1.2D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.292755 7 C s 122 0.241080 5 C s 422 -0.136073 16 N s 169 0.124789 7 C s 43 0.120433 2 N s 430 0.116456 16 N s 35 -0.114023 2 N s 451 0.109813 17 O s 157 -0.106759 7 C s 6 0.099186 1 O s Vector 29 Occ=2.000000D+00 E=-6.196204D-01 MO Center= 8.0D-01, -1.3D-01, 3.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.221811 12 N s 219 -0.173925 9 C s 307 -0.149209 12 N px 335 -0.145500 13 O s 364 -0.145653 14 O s 249 0.144146 10 C px 277 -0.142763 11 C s 368 -0.134165 14 O s 35 0.133354 2 N s 339 -0.128807 13 O s Vector 30 Occ=2.000000D+00 E=-5.963243D-01 MO Center= 2.0D-01, -2.5D-01, 1.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 -0.284350 11 C s 219 0.279698 9 C s 35 0.168436 2 N s 250 0.124680 10 C py 64 -0.123906 3 O s 393 -0.115441 15 O s 68 -0.112830 3 O s 273 0.103053 11 C s 223 0.096353 9 C s 94 -0.095054 4 C px Vector 31 Occ=2.000000D+00 E=-5.517858D-01 MO Center= -7.5D-01, 1.3D-01, -1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.306397 7 C s 122 -0.207277 5 C s 422 0.115244 16 N s 157 -0.107597 7 C s 165 0.100107 7 C s 219 0.098059 9 C s 306 -0.098377 12 N s 126 -0.093849 5 C s 125 -0.093182 5 C pz 455 -0.093178 17 O s Vector 32 Occ=2.000000D+00 E=-5.105521D-01 MO Center= -3.4D-01, 1.4D+00, 1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.201690 16 N s 480 -0.171262 18 O s 484 -0.168139 18 O s 395 -0.149954 15 O py 190 -0.146365 8 C s 220 0.145464 9 C px 194 -0.127559 8 C s 455 -0.125503 17 O s 426 0.124448 16 N s 122 0.115334 5 C s Vector 33 Occ=2.000000D+00 E=-4.784902D-01 MO Center= 6.8D-01, -5.8D-01, 2.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.219347 12 N s 35 -0.182961 2 N s 339 -0.182567 13 O s 248 -0.178283 10 C s 68 0.171026 3 O s 335 -0.171877 13 O s 64 0.158776 3 O s 368 -0.155676 14 O s 364 -0.147612 14 O s 93 0.142291 4 C s Vector 34 Occ=2.000000D+00 E=-4.522233D-01 MO Center= -3.2D-01, -2.8D-01, 6.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.158581 3 O s 64 0.137091 3 O s 451 0.136369 17 O s 455 0.136990 17 O s 10 0.129118 1 O s 169 -0.129183 7 C s 35 -0.124315 2 N s 484 0.124724 18 O s 368 0.123728 14 O s 422 -0.118263 16 N s Vector 35 Occ=2.000000D+00 E=-4.409369D-01 MO Center= -6.1D-02, -2.4D-01, 1.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 395 0.183037 15 O py 10 0.179222 1 O s 6 0.165965 1 O s 399 0.128738 15 O py 391 0.126004 15 O py 37 0.124511 2 N py 277 -0.124188 11 C s 451 -0.123809 17 O s 455 -0.112613 17 O s 248 0.108433 10 C s Vector 36 Occ=2.000000D+00 E=-4.332217D-01 MO Center= 6.5D-01, 7.4D-01, 3.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 0.142401 13 O s 424 0.134476 16 N py 221 0.133078 9 C py 335 0.128410 13 O s 430 0.126306 16 N s 455 -0.122887 17 O s 250 -0.119199 10 C py 220 -0.110533 9 C px 278 0.106310 11 C px 451 -0.105034 17 O s Vector 37 Occ=2.000000D+00 E=-4.217947D-01 MO Center= -2.3D-01, -1.4D-01, 2.7D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.240112 7 C s 425 -0.175195 16 N pz 130 -0.151131 5 C s 38 -0.149000 2 N pz 126 0.144354 5 C s 309 -0.134624 12 N pz 43 0.128370 2 N s 133 0.124079 5 C pz 430 0.117597 16 N s 421 -0.114947 16 N pz Vector 38 Occ=2.000000D+00 E=-4.172389D-01 MO Center= -1.2D+00, -9.5D-01, -3.1D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.249245 2 N pz 34 0.163634 2 N pz 42 0.158295 2 N pz 425 -0.154308 16 N pz 9 0.127693 1 O pz 67 0.105870 3 O pz 421 -0.101313 16 N pz 429 -0.099876 16 N pz 13 0.095458 1 O pz 65 -0.092498 3 O px Vector 39 Occ=2.000000D+00 E=-4.123117D-01 MO Center= 2.0D+00, -3.2D-01, 7.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.199536 12 N px 309 -0.183685 12 N pz 303 0.132178 12 N px 313 -0.131899 12 N pz 367 -0.125165 14 O pz 368 -0.124072 14 O s 305 -0.120192 12 N pz 364 -0.106720 14 O s 338 -0.103466 13 O pz 366 0.096893 14 O py Vector 40 Occ=2.000000D+00 E=-4.107024D-01 MO Center= 7.2D-01, -4.1D-02, 3.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 0.202487 12 N pz 425 -0.165769 16 N pz 305 0.132909 12 N pz 368 -0.133549 14 O s 313 0.122444 12 N pz 364 -0.113187 14 O s 429 -0.109970 16 N pz 421 -0.108852 16 N pz 169 0.107540 7 C s 338 0.106050 13 O pz Vector 41 Occ=2.000000D+00 E=-4.056185D-01 MO Center= -1.3D+00, -2.0D-01, -3.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 0.182819 18 O s 423 0.177041 16 N px 36 -0.162076 2 N px 480 0.153764 18 O s 68 -0.151184 3 O s 64 -0.123867 3 O s 481 -0.118161 18 O px 419 0.117058 16 N px 93 0.114665 4 C s 32 -0.106599 2 N px Vector 42 Occ=2.000000D+00 E=-3.935745D-01 MO Center= -1.4D+00, -3.3D-01, -3.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.174052 1 O s 484 -0.172344 18 O s 68 -0.160796 3 O s 423 -0.155573 16 N px 36 -0.154508 2 N px 169 0.146782 7 C s 8 -0.140593 1 O py 481 0.134713 18 O px 455 0.133122 17 O s 65 0.131477 3 O px Vector 43 Occ=2.000000D+00 E=-3.903240D-01 MO Center= 2.2D+00, -1.0D-01, 7.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -0.243766 13 O s 308 0.223910 12 N py 335 -0.190521 13 O s 368 0.184061 14 O s 337 -0.162619 13 O py 316 -0.157954 12 N py 304 0.145768 12 N py 364 0.137404 14 O s 336 -0.133771 13 O px 366 -0.127069 14 O py Vector 44 Occ=2.000000D+00 E=-3.717366D-01 MO Center= -5.6D-01, 6.7D-01, -1.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.143177 15 O px 481 -0.135790 18 O px 397 0.134555 15 O s 124 0.127906 5 C py 484 0.126366 18 O s 393 0.120820 15 O s 430 0.113714 16 N s 398 0.109840 15 O px 190 0.105634 8 C s 425 0.103109 16 N pz Vector 45 Occ=2.000000D+00 E=-3.449177D-01 MO Center= -3.1D-01, -2.7D-01, -6.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 0.144992 7 C px 123 0.138256 5 C px 278 0.124412 11 C px 250 -0.118203 10 C py 158 0.104167 7 C px 147 -0.103375 6 H s 515 0.100717 20 H s 119 0.097240 5 C px 279 0.094083 11 C py 94 -0.091140 4 C px Vector 46 Occ=2.000000D+00 E=-3.284320D-01 MO Center= 1.4D-01, 3.2D-01, -1.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.132761 11 C py 396 0.127188 15 O pz 222 0.126043 9 C pz 250 -0.123264 10 C py 125 0.117673 5 C pz 400 0.112652 15 O pz 164 -0.110043 7 C pz 169 -0.110407 7 C s 395 -0.100080 15 O py 275 0.094906 11 C py Vector 47 Occ=2.000000D+00 E=-3.199562D-01 MO Center= 1.4D-01, 4.6D-01, -2.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.203755 15 O pz 400 0.169881 15 O pz 392 0.139707 15 O pz 163 -0.133583 7 C py 279 -0.123597 11 C py 221 -0.104003 9 C py 525 -0.101845 21 H s 535 0.098017 22 H s 159 -0.096189 7 C py 222 0.091784 9 C pz Vector 48 Occ=2.000000D+00 E=-3.122745D-01 MO Center= 1.3D-02, 1.0D+00, -3.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.215508 15 O px 398 0.172698 15 O px 390 0.149020 15 O px 505 0.135198 19 H s 222 -0.131500 9 C pz 397 0.129044 15 O s 164 -0.122366 7 C pz 396 -0.112957 15 O pz 400 -0.102207 15 O pz 125 0.101293 5 C pz Vector 49 Occ=2.000000D+00 E=-2.893923D-01 MO Center= -4.7D-01, 2.5D-01, -8.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.203051 7 C s 125 0.190069 5 C pz 164 -0.162066 7 C pz 515 0.151085 20 H s 430 -0.142578 16 N s 396 -0.131640 15 O pz 121 0.126740 5 C pz 162 0.126899 7 C px 130 0.117904 5 C s 168 -0.117481 7 C pz Vector 50 Occ=2.000000D+00 E=-2.710520D-01 MO Center= -8.4D-01, 5.6D-02, -1.2D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.191497 7 C py 525 0.164684 21 H s 124 -0.156406 5 C py 167 0.140738 7 C py 159 0.138359 7 C py 505 -0.132626 19 H s 128 -0.126629 5 C py 394 0.119662 15 O px 524 0.118952 21 H s 120 -0.105095 5 C py Vector 51 Occ=2.000000D+00 E=-2.566672D-01 MO Center= -8.0D-01, 1.9D-01, -9.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.193694 5 C px 162 -0.161992 7 C px 127 0.148035 5 C px 147 -0.148165 6 H s 515 -0.144815 20 H s 119 0.133003 5 C px 158 -0.116675 7 C px 166 -0.116299 7 C px 146 -0.113299 6 H s 514 -0.103668 20 H s Vector 52 Occ=2.000000D+00 E=-2.264655D-01 MO Center= 5.2D-01, -4.3D-01, 1.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.208980 11 C pz 251 0.170148 10 C pz 284 0.151481 11 C pz 169 -0.142838 7 C s 255 0.140666 10 C pz 276 0.137316 11 C pz 96 0.128257 4 C pz 396 -0.127608 15 O pz 400 -0.118933 15 O pz 247 0.111174 10 C pz Vector 53 Occ=2.000000D+00 E=-2.115732D-01 MO Center= -1.7D-01, 8.8D-01, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.220907 16 N s 452 -0.180855 17 O px 456 -0.170014 17 O px 169 0.163271 7 C s 336 0.151911 13 O px 453 0.151422 17 O py 482 0.150659 18 O py 486 0.140781 18 O py 457 0.137424 17 O py 340 0.136664 13 O px Vector 54 Occ=2.000000D+00 E=-2.020772D-01 MO Center= -1.4D+00, -1.2D+00, -3.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.252393 2 N s 66 -0.234070 3 O py 70 -0.220945 3 O py 8 -0.178198 1 O py 62 -0.164618 3 O py 430 -0.156567 16 N s 12 -0.154865 1 O py 482 -0.149975 18 O py 103 0.139886 4 C py 486 -0.139812 18 O py Vector 55 Occ=2.000000D+00 E=-2.008478D-01 MO Center= -1.6D+00, 1.9D+00, -5.7D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.273522 17 O pz 458 0.258941 17 O pz 483 -0.242288 18 O pz 487 -0.221568 18 O pz 450 0.188610 17 O pz 479 -0.166894 18 O pz 133 -0.107717 5 C pz 453 -0.105074 17 O py 481 0.099986 18 O px 457 -0.096348 17 O py Vector 56 Occ=2.000000D+00 E=-1.983920D-01 MO Center= -1.2D+00, -2.7D+00, -4.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.282633 1 O pz 67 -0.267223 3 O pz 13 0.259199 1 O pz 71 -0.247069 3 O pz 5 0.194574 1 O pz 63 -0.183793 3 O pz 65 0.126533 3 O px 69 0.114747 3 O px 7 -0.093024 1 O px 61 0.087757 3 O px Vector 57 Occ=2.000000D+00 E=-1.933352D-01 MO Center= 2.7D+00, -1.7D-01, 9.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 0.250807 14 O px 338 0.245116 13 O pz 314 0.236025 12 N s 369 0.232712 14 O px 342 0.223392 13 O pz 367 -0.182286 14 O pz 361 0.175320 14 O px 334 0.169304 13 O pz 257 -0.167297 10 C px 371 -0.168002 14 O pz Vector 58 Occ=2.000000D+00 E=-1.918742D-01 MO Center= 2.1D+00, 1.4D-01, 8.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 367 0.248913 14 O pz 371 0.229507 14 O pz 336 0.184594 13 O px 363 0.172268 14 O pz 340 0.161348 13 O px 252 0.158163 10 C s 338 -0.149217 13 O pz 482 -0.147728 18 O py 430 -0.144510 16 N s 365 0.141690 14 O px Vector 59 Occ=2.000000D+00 E=-1.824094D-01 MO Center= -8.2D-01, 1.8D+00, 1.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.289366 18 O py 486 0.274501 18 O py 452 0.228682 17 O px 456 0.211254 17 O px 478 0.201253 18 O py 488 -0.174534 18 O s 448 0.158841 17 O px 132 -0.151601 5 C py 431 -0.142484 16 N px 430 0.116476 16 N s Vector 60 Occ=2.000000D+00 E=-1.783768D-01 MO Center= -1.3D+00, -2.8D+00, -4.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.303280 3 O py 70 0.290169 3 O py 7 -0.266857 1 O px 11 -0.242388 1 O px 62 0.210709 3 O py 72 0.196350 3 O s 3 -0.187049 1 O px 44 0.184433 2 N px 14 -0.145765 1 O s 287 0.128378 11 C py Vector 61 Occ=2.000000D+00 E=-1.679665D-01 MO Center= 2.4D+00, 4.7D-01, 8.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.230377 13 O px 340 0.223421 13 O px 337 -0.213355 13 O py 365 -0.189776 14 O px 369 -0.189933 14 O px 341 -0.184343 13 O py 366 -0.177231 14 O py 316 0.166117 12 N py 332 0.158112 13 O px 333 -0.150874 13 O py Vector 62 Occ=2.000000D+00 E=-1.572944D-01 MO Center= -2.7D-01, 7.5D-01, 1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.197619 8 C pz 396 -0.185956 15 O pz 400 -0.181374 15 O pz 197 0.165151 8 C pz 201 0.139232 8 C pz 96 -0.130267 4 C pz 189 0.129781 8 C pz 392 -0.127316 15 O pz 222 0.120632 9 C pz 483 -0.120133 18 O pz Vector 63 Occ=2.000000D+00 E=-1.062123D-01 MO Center= 3.2D-02, -5.8D-02, 2.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 255 0.210711 10 C pz 251 0.205136 10 C pz 96 -0.172499 4 C pz 100 -0.171909 4 C pz 197 -0.162835 8 C pz 193 -0.156812 8 C pz 247 0.134658 10 C pz 259 0.115790 10 C pz 92 -0.112871 4 C pz 487 0.109085 18 O pz Vector 64 Occ=0.000000D+00 E= 8.702524D-03 MO Center= -5.2D-01, -1.0D+00, -8.0D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.238129 2 N pz 288 -0.231835 11 C pz 507 0.219662 19 H s 38 0.211767 2 N pz 284 -0.211831 11 C pz 43 0.206475 2 N s 71 -0.181236 3 O pz 131 -0.180038 5 C px 280 -0.177980 11 C pz 13 -0.166786 1 O pz Vector 65 Occ=0.000000D+00 E= 1.915780D-02 MO Center= 8.9D-01, 6.0D-01, 4.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 313 0.254320 12 N pz 309 0.223529 12 N pz 126 0.219197 5 C s 429 0.210067 16 N pz 149 -0.196598 6 H s 342 -0.186900 13 O pz 425 0.184554 16 N pz 226 -0.180297 9 C pz 371 -0.178266 14 O pz 338 -0.171004 13 O pz Vector 66 Occ=0.000000D+00 E= 7.421346D-02 MO Center= 1.5D-01, -1.2D-01, -4.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.013881 7 C s 130 -1.205269 5 C s 133 0.925217 5 C pz 527 -0.798844 21 H s 507 -0.793294 19 H s 172 0.469868 7 C pz 259 -0.403612 10 C pz 517 -0.390699 20 H s 165 0.379944 7 C s 200 0.373243 8 C py Vector 67 Occ=0.000000D+00 E= 8.942982D-02 MO Center= -4.5D-01, 2.9D-02, -2.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.814386 7 C s 133 4.375727 5 C pz 130 -3.863534 5 C s 517 -2.393563 20 H s 199 1.993541 8 C px 102 1.861555 4 C px 172 1.859102 7 C pz 131 -1.818093 5 C px 430 1.757375 16 N s 43 1.544875 2 N s Vector 68 Occ=0.000000D+00 E= 1.075839D-01 MO Center= -5.2D-01, 9.3D-01, -2.9D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.372443 7 C s 130 -4.301699 5 C s 149 2.745564 6 H s 314 -2.671868 12 N s 133 2.485654 5 C pz 200 2.489454 8 C py 131 2.254110 5 C px 229 -2.233716 9 C py 547 2.039306 23 H s 257 1.803502 10 C px Vector 69 Occ=0.000000D+00 E= 1.130236D-01 MO Center= 5.6D-01, -4.6D-01, -5.6D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.697335 22 H s 287 5.311422 11 C py 229 3.330583 9 C py 103 -3.268557 4 C py 43 -2.450520 2 N s 286 -2.411759 11 C px 547 -2.317379 23 H s 527 -2.272760 21 H s 132 2.180443 5 C py 258 -2.146399 10 C py Vector 70 Occ=0.000000D+00 E= 1.142615D-01 MO Center= -1.6D+00, -2.7D-02, -1.4D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.561440 6 H s 131 3.150888 5 C px 517 -2.682998 20 H s 130 -2.261018 5 C s 430 2.075336 16 N s 169 1.744469 7 C s 507 1.629283 19 H s 256 -1.480887 10 C s 43 1.426668 2 N s 527 1.429750 21 H s Vector 71 Occ=0.000000D+00 E= 1.289675D-01 MO Center= -4.7D-01, -3.6D-01, -6.4D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.513636 7 C s 430 1.230399 16 N s 130 -1.189439 5 C s 104 1.103920 4 C pz 314 0.953512 12 N s 199 0.841440 8 C px 43 0.735289 2 N s 286 0.718816 11 C px 288 -0.683051 11 C pz 257 -0.678403 10 C px Vector 72 Occ=0.000000D+00 E= 1.330191D-01 MO Center= -1.3D+00, 4.5D-01, -2.0D+00, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 5.122558 19 H s 527 -2.841125 21 H s 547 2.338834 23 H s 149 -2.104515 6 H s 171 1.904555 7 C py 131 -1.847364 5 C px 169 -1.784309 7 C s 517 -1.770299 20 H s 229 -1.523093 9 C py 199 -1.238955 8 C px Vector 73 Occ=0.000000D+00 E= 1.343358D-01 MO Center= -4.3D-02, -4.9D-01, -9.0D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.218503 22 H s 131 -4.382057 5 C px 527 4.263091 21 H s 517 -4.115514 20 H s 149 -3.332564 6 H s 287 2.769116 11 C py 170 2.388119 7 C px 286 -2.311630 11 C px 430 2.187989 16 N s 43 2.002871 2 N s Vector 74 Occ=0.000000D+00 E= 1.506969D-01 MO Center= 7.7D-01, -2.6D-01, 6.9D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.775794 10 C px 169 8.091668 7 C s 199 6.655760 8 C px 102 6.376549 4 C px 43 6.191713 2 N s 430 5.992214 16 N s 314 -5.665363 12 N s 130 -4.780400 5 C s 103 4.328199 4 C py 133 3.391603 5 C pz Vector 75 Occ=0.000000D+00 E= 1.559672D-01 MO Center= -8.8D-01, 2.7D-01, -5.1D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.671851 7 C s 130 -7.520834 5 C s 430 7.128352 16 N s 43 6.977939 2 N s 102 4.694907 4 C px 199 4.133440 8 C px 133 4.060903 5 C pz 256 -3.672234 10 C s 101 -3.404754 4 C s 198 -3.318283 8 C s Vector 76 Occ=0.000000D+00 E= 1.616466D-01 MO Center= -4.8D-01, 7.9D-02, -2.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.948583 7 C s 133 12.689149 5 C pz 130 -11.483700 5 C s 172 8.257134 7 C pz 199 6.062874 8 C px 102 6.019899 4 C px 131 -5.725993 5 C px 149 -4.975335 6 H s 430 4.646999 16 N s 43 4.479524 2 N s Vector 77 Occ=0.000000D+00 E= 1.711674D-01 MO Center= -4.3D-01, -1.6D-01, -9.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 5.356327 5 C py 171 -3.794416 7 C py 314 -2.580032 12 N s 527 2.497184 21 H s 257 2.185216 10 C px 14 2.171513 1 O s 229 -2.134685 9 C py 45 2.068369 2 N py 102 2.064851 4 C px 133 1.929903 5 C pz Vector 78 Occ=0.000000D+00 E= 1.730396D-01 MO Center= -6.7D-01, -3.0D-02, -1.7D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.753908 8 C py 430 -7.070955 16 N s 103 6.637502 4 C py 43 4.824732 2 N s 527 -4.506409 21 H s 132 -4.139995 5 C py 199 -3.932509 8 C px 507 3.941392 19 H s 537 3.620308 22 H s 171 3.272264 7 C py Vector 79 Occ=0.000000D+00 E= 1.875386D-01 MO Center= 2.7D-01, 2.0D-01, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.216544 7 C s 229 -4.063513 9 C py 537 -3.108099 22 H s 200 2.960741 8 C py 430 -2.600623 16 N s 43 -2.159013 2 N s 401 2.079556 15 O s 256 1.767312 10 C s 287 -1.728366 11 C py 133 1.643509 5 C pz Vector 80 Occ=0.000000D+00 E= 1.883756D-01 MO Center= 5.9D-01, -2.1D-01, -6.4D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.215364 7 C s 130 -8.152927 5 C s 133 6.478130 5 C pz 199 4.512904 8 C px 102 3.827534 4 C px 430 3.724688 16 N s 172 3.516855 7 C pz 198 -3.444446 8 C s 101 -3.368018 4 C s 256 -3.264269 10 C s Vector 81 Occ=0.000000D+00 E= 2.003743D-01 MO Center= 4.1D-01, 6.7D-01, -6.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.972006 12 N s 132 5.158729 5 C py 257 -5.080658 10 C px 229 4.634536 9 C py 169 4.058057 7 C s 103 -3.660125 4 C py 287 3.612500 11 C py 343 -3.559361 13 O s 228 3.432121 9 C px 537 2.838450 22 H s Vector 82 Occ=0.000000D+00 E= 2.037070D-01 MO Center= 1.3D-02, -1.4D-01, 4.6D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.389050 2 N s 169 -5.965042 7 C s 103 3.228975 4 C py 230 3.015064 9 C pz 14 -2.962477 1 O s 132 2.741524 5 C py 102 2.541784 4 C px 517 2.430079 20 H s 72 -2.256553 3 O s 287 -2.261486 11 C py Vector 83 Occ=0.000000D+00 E= 2.079229D-01 MO Center= -6.7D-01, 3.2D-02, -3.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.596210 7 C s 132 -3.787908 5 C py 133 3.041242 5 C pz 287 -2.990381 11 C py 43 2.913195 2 N s 259 -2.831989 10 C pz 527 -2.748722 21 H s 200 2.707496 8 C py 430 -2.679209 16 N s 229 -2.569616 9 C py Vector 84 Occ=0.000000D+00 E= 2.090038D-01 MO Center= 1.0D-01, -3.2D-01, -4.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.953722 7 C s 314 7.676088 12 N s 133 5.308567 5 C pz 257 -5.283677 10 C px 131 -4.291215 5 C px 130 -4.182925 5 C s 43 2.782574 2 N s 517 -2.507580 20 H s 170 2.437617 7 C px 228 2.428941 9 C px Vector 85 Occ=0.000000D+00 E= 2.179918D-01 MO Center= -1.9D-01, -7.0D-01, -2.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.990956 7 C s 130 -7.077347 5 C s 199 5.501475 8 C px 287 4.670726 11 C py 537 4.320031 22 H s 149 4.108479 6 H s 257 3.907801 10 C px 430 3.721547 16 N s 133 3.468191 5 C pz 314 -3.263586 12 N s Vector 86 Occ=0.000000D+00 E= 2.202615D-01 MO Center= -7.3D-01, -2.5D-01, -3.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 5.376338 5 C px 430 -5.024232 16 N s 287 -4.747638 11 C py 201 3.906505 8 C pz 286 3.918838 11 C px 149 3.280266 6 H s 537 -3.265815 22 H s 133 -3.179015 5 C pz 169 -3.170030 7 C s 507 3.102336 19 H s Vector 87 Occ=0.000000D+00 E= 2.265134D-01 MO Center= -5.6D-01, 2.8D-01, -5.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.240434 7 C s 130 -10.762357 5 C s 172 5.514384 7 C pz 133 5.176575 5 C pz 131 4.818743 5 C px 198 -4.249929 8 C s 101 -3.755380 4 C s 227 -3.710530 9 C s 285 -3.694986 11 C s 102 3.637778 4 C px Vector 88 Occ=0.000000D+00 E= 2.278187D-01 MO Center= -1.4D-01, -5.9D-01, -5.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 -6.402184 11 C py 43 6.240672 2 N s 537 -5.979357 22 H s 169 5.701293 7 C s 286 5.339319 11 C px 131 4.748736 5 C px 149 4.719610 6 H s 103 4.326858 4 C py 104 3.148473 4 C pz 257 -2.823317 10 C px Vector 89 Occ=0.000000D+00 E= 2.354037D-01 MO Center= 1.4D-01, -5.1D-01, 1.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.317780 12 N s 229 6.548676 9 C py 257 -5.340479 10 C px 259 -5.330190 10 C pz 430 5.057807 16 N s 102 -4.989286 4 C px 169 -4.722427 7 C s 200 -4.024609 8 C py 372 -3.661289 14 O s 488 -3.678197 18 O s Vector 90 Occ=0.000000D+00 E= 2.434498D-01 MO Center= 4.5D-01, 1.3D-01, -5.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.902334 7 C s 200 8.826527 8 C py 133 7.795316 5 C pz 430 -5.346341 16 N s 130 -5.258705 5 C s 229 -5.236980 9 C py 201 -4.652089 8 C pz 517 4.065285 20 H s 258 3.706074 10 C py 170 -3.505136 7 C px Vector 91 Occ=0.000000D+00 E= 2.455948D-01 MO Center= -1.9D-01, 5.4D-01, -4.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.612414 7 C s 201 5.358942 8 C pz 131 4.974061 5 C px 230 -4.843344 9 C pz 314 4.597222 12 N s 259 4.314506 10 C pz 488 4.255350 18 O s 430 -4.165722 16 N s 517 4.162160 20 H s 507 -3.954590 19 H s Vector 92 Occ=0.000000D+00 E= 2.468736D-01 MO Center= 2.7D-01, 3.6D-01, -3.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.443410 2 N s 314 6.507082 12 N s 131 -5.292586 5 C px 170 4.479590 7 C px 102 4.441171 4 C px 430 4.410444 16 N s 517 -4.091506 20 H s 200 -3.776198 8 C py 201 3.754710 8 C pz 130 -3.533487 5 C s Vector 93 Occ=0.000000D+00 E= 2.514448D-01 MO Center= -8.9D-01, -2.8D-01, -1.1D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.958756 7 C s 130 -7.291565 5 C s 527 6.856280 21 H s 133 6.245741 5 C pz 14 -5.663083 1 O s 43 5.300952 2 N s 171 -4.962687 7 C py 72 4.751897 3 O s 172 4.761623 7 C pz 104 4.637221 4 C pz Vector 94 Occ=0.000000D+00 E= 2.536419D-01 MO Center= 3.3D-01, 3.9D-01, -2.4D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.964433 16 N s 316 7.480693 12 N py 343 -6.858215 13 O s 229 6.506483 9 C py 258 -6.081790 10 C py 459 -5.986302 17 O s 200 -5.781394 8 C py 287 5.661516 11 C py 133 -5.031771 5 C pz 372 4.961069 14 O s Vector 95 Occ=0.000000D+00 E= 2.567272D-01 MO Center= -3.4D-01, 1.1D-01, 1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.603158 7 C s 257 8.357802 10 C px 133 8.283803 5 C pz 199 7.668713 8 C px 43 -6.572678 2 N s 103 -5.972421 4 C py 229 5.586222 9 C py 314 -5.166199 12 N s 149 5.075790 6 H s 130 -4.874911 5 C s Vector 96 Occ=0.000000D+00 E= 2.608310D-01 MO Center= 5.7D-01, -7.2D-01, -3.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.657299 12 N s 169 -8.410961 7 C s 537 -6.348676 22 H s 287 -5.684711 11 C py 430 5.405367 16 N s 200 -4.204964 8 C py 488 -4.221640 18 O s 199 3.918114 8 C px 228 -3.780549 9 C px 372 -3.531717 14 O s Vector 97 Occ=0.000000D+00 E= 2.641798D-01 MO Center= -1.3D-01, 1.0D-01, -3.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.161393 7 C s 257 -11.563793 10 C px 131 10.472515 5 C px 228 10.352781 9 C px 314 9.393655 12 N s 133 8.941032 5 C pz 286 8.340021 11 C px 102 -6.420809 4 C px 199 -5.953905 8 C px 72 5.888267 3 O s Vector 98 Occ=0.000000D+00 E= 2.733534D-01 MO Center= -4.2D-01, -1.1D-02, -4.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.390083 7 C s 130 -8.958742 5 C s 103 -7.046442 4 C py 172 6.052431 7 C pz 314 -5.054773 12 N s 287 4.738996 11 C py 133 4.404105 5 C pz 104 4.314514 4 C pz 459 4.239301 17 O s 488 -4.111212 18 O s Vector 99 Occ=0.000000D+00 E= 2.791334D-01 MO Center= -6.1D-01, 3.5D-01, -9.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.879475 16 N s 200 -11.051453 8 C py 43 -10.134931 2 N s 103 -9.555644 4 C py 199 7.550778 8 C px 459 -5.658798 17 O s 169 5.613839 7 C s 132 4.692616 5 C py 14 4.479924 1 O s 130 -3.792157 5 C s Vector 100 Occ=0.000000D+00 E= 2.834703D-01 MO Center= -3.1D-01, 1.6D-01, -6.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.955245 7 C s 316 -8.118671 12 N py 132 -6.943079 5 C py 200 5.993180 8 C py 372 -5.977171 14 O s 343 5.729894 13 O s 133 5.700570 5 C pz 131 -5.312538 5 C px 130 -5.253936 5 C s 172 5.033197 7 C pz Vector 101 Occ=0.000000D+00 E= 2.864499D-01 MO Center= -7.5D-01, -3.1D-01, -2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 42.323214 7 C s 130 -23.246030 5 C s 43 22.846608 2 N s 133 21.156476 5 C pz 430 17.150386 16 N s 102 12.008415 4 C px 199 10.750761 8 C px 172 10.613096 7 C pz 256 -9.933136 10 C s 101 -9.122966 4 C s Vector 102 Occ=0.000000D+00 E= 2.926818D-01 MO Center= -2.7D-01, -7.6D-02, -4.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.032777 7 C s 314 -9.805286 12 N s 43 8.795493 2 N s 14 -6.517647 1 O s 103 6.408034 4 C py 257 6.319000 10 C px 45 -5.030203 2 N py 172 4.949545 7 C pz 372 4.908083 14 O s 133 4.673217 5 C pz Vector 103 Occ=0.000000D+00 E= 2.939921D-01 MO Center= -6.8D-01, -6.5D-01, -7.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.424338 7 C s 133 10.902385 5 C pz 314 -10.168651 12 N s 43 -9.421302 2 N s 103 -8.852947 4 C py 257 7.086786 10 C px 199 5.992344 8 C px 200 -5.918624 8 C py 132 5.720083 5 C py 459 -5.110781 17 O s Vector 104 Occ=0.000000D+00 E= 2.969639D-01 MO Center= 6.0D-01, -1.4D-01, 5.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 16.843679 12 N s 257 -15.164286 10 C px 43 -14.864234 2 N s 103 -10.989489 4 C py 104 -9.044641 4 C pz 102 -8.545324 4 C px 259 -8.354820 10 C pz 343 -7.194361 13 O s 287 6.944368 11 C py 258 -6.790211 10 C py Vector 105 Occ=0.000000D+00 E= 3.009890D-01 MO Center= -2.1D-01, -2.4D-01, -2.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.080349 10 C px 430 13.415085 16 N s 314 -11.605275 12 N s 199 10.779513 8 C px 102 8.595120 4 C px 43 7.731387 2 N s 133 7.680222 5 C pz 169 7.483109 7 C s 286 -7.160294 11 C px 488 -6.082309 18 O s Vector 106 Occ=0.000000D+00 E= 3.050944D-01 MO Center= -2.7D-01, -6.1D-01, -3.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.473438 7 C s 133 15.018880 5 C pz 130 -10.941686 5 C s 102 9.381429 4 C px 44 -8.813616 2 N px 72 -8.128460 3 O s 14 5.374724 1 O s 43 4.949887 2 N s 200 4.946648 8 C py 199 4.583706 8 C px Vector 107 Occ=0.000000D+00 E= 3.116401D-01 MO Center= 2.5D-01, 7.6D-02, 3.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.602381 12 N s 43 -12.134858 2 N s 257 -11.673884 10 C px 169 9.629388 7 C s 103 -7.637353 4 C py 200 7.587697 8 C py 133 6.981639 5 C pz 102 -6.711273 4 C px 430 -6.529399 16 N s 132 -6.211584 5 C py Vector 108 Occ=0.000000D+00 E= 3.171090D-01 MO Center= -3.4D-01, -1.1D-01, 2.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.394703 16 N s 200 -11.693279 8 C py 199 11.079537 8 C px 286 9.746246 11 C px 488 -9.417134 18 O s 258 -8.791732 10 C py 316 8.647726 12 N py 431 -7.504288 16 N px 229 7.410331 9 C py 44 7.200503 2 N px Vector 109 Occ=0.000000D+00 E= 3.239498D-01 MO Center= -1.7D-01, -8.3D-02, -2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.995216 7 C s 430 17.964389 16 N s 130 -13.325021 5 C s 199 10.919441 8 C px 102 10.215594 4 C px 133 10.171372 5 C pz 131 -8.843419 5 C px 200 -6.832786 8 C py 172 6.244618 7 C pz 256 -5.484052 10 C s Vector 110 Occ=0.000000D+00 E= 3.291036D-01 MO Center= -5.1D-01, -9.4D-02, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.148898 5 C py 43 -8.676981 2 N s 103 -7.468180 4 C py 200 -7.054018 8 C py 14 6.440935 1 O s 459 -6.055216 17 O s 316 -5.652525 12 N py 431 5.405470 16 N px 228 5.176647 9 C px 372 -5.190768 14 O s Vector 111 Occ=0.000000D+00 E= 3.314865D-01 MO Center= -1.3D-01, -9.0D-02, -2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.564893 7 C s 43 16.051541 2 N s 130 -10.128894 5 C s 133 7.479158 5 C pz 199 6.793332 8 C px 172 5.094691 7 C pz 256 -4.780844 10 C s 316 4.720885 12 N py 103 4.650445 4 C py 102 4.593599 4 C px Vector 112 Occ=0.000000D+00 E= 3.392343D-01 MO Center= 2.9D-01, 4.0D-01, -2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.328786 7 C s 430 8.299776 16 N s 199 6.790247 8 C px 229 6.642914 9 C py 258 -5.925660 10 C py 130 -5.501404 5 C s 200 -5.004154 8 C py 316 5.016632 12 N py 343 -4.637858 13 O s 459 -4.441144 17 O s Vector 113 Occ=0.000000D+00 E= 3.459389D-01 MO Center= 1.4D-01, -2.6D-02, 2.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.490110 7 C s 430 8.076779 16 N s 133 6.995115 5 C pz 286 4.502252 11 C px 104 -4.345826 4 C pz 200 -4.273368 8 C py 130 -3.761905 5 C s 201 -3.748705 8 C pz 102 -3.591849 4 C px 343 -3.530620 13 O s Vector 114 Occ=0.000000D+00 E= 3.524726D-01 MO Center= 9.5D-01, -3.7D-02, 8.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.830657 7 C s 314 8.769769 12 N s 430 6.672493 16 N s 133 6.158752 5 C pz 372 -6.014135 14 O s 130 -5.833732 5 C s 132 -5.752243 5 C py 316 -5.343724 12 N py 257 -4.769191 10 C px 488 -4.220659 18 O s Vector 115 Occ=0.000000D+00 E= 3.535433D-01 MO Center= 2.3D-01, -1.8D-01, 3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.304917 7 C s 133 10.785895 5 C pz 228 7.883616 9 C px 430 -6.044748 16 N s 229 -5.857103 9 C py 130 -5.814796 5 C s 488 5.802826 18 O s 431 5.700436 16 N px 200 5.476600 8 C py 316 -5.400585 12 N py Vector 116 Occ=0.000000D+00 E= 3.566642D-01 MO Center= 2.5D-01, 5.4D-01, 3.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.757026 16 N s 169 9.645263 7 C s 314 7.621901 12 N s 257 -6.884670 10 C px 43 6.458886 2 N s 130 -6.129270 5 C s 228 6.021211 9 C px 229 4.860076 9 C py 259 -4.879403 10 C pz 133 4.651341 5 C pz Vector 117 Occ=0.000000D+00 E= 3.648808D-01 MO Center= -5.5D-01, 2.0D-01, 5.4D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.766436 16 N s 200 -7.944074 8 C py 43 -7.336128 2 N s 104 -5.948800 4 C pz 229 5.853259 9 C py 103 -5.728906 4 C py 171 5.682920 7 C py 258 -5.407221 10 C py 287 5.328947 11 C py 201 5.126163 8 C pz Vector 118 Occ=0.000000D+00 E= 3.692543D-01 MO Center= -4.2D-01, -1.7D-01, 3.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 13.438742 5 C py 43 11.727852 2 N s 430 -9.938082 16 N s 431 8.204480 16 N px 199 -7.505736 8 C px 488 7.516930 18 O s 257 -6.968160 10 C px 169 -6.460147 7 C s 432 6.441786 16 N py 228 5.548026 9 C px Vector 119 Occ=0.000000D+00 E= 3.731261D-01 MO Center= 9.5D-02, -4.6D-01, -1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.991736 2 N s 169 12.842659 7 C s 130 -11.121210 5 C s 102 10.876866 4 C px 314 10.433552 12 N s 103 8.860058 4 C py 430 8.544930 16 N s 256 -7.872121 10 C s 72 -6.711224 3 O s 287 -6.644663 11 C py Vector 120 Occ=0.000000D+00 E= 3.755575D-01 MO Center= -3.8D-01, -2.3D-01, 6.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.953797 16 N s 132 -7.315382 5 C py 44 6.268180 2 N px 229 -5.491897 9 C py 14 -5.360991 1 O s 43 4.911682 2 N s 286 4.701048 11 C px 287 4.333725 11 C py 45 -4.120762 2 N py 257 -4.088627 10 C px Vector 121 Occ=0.000000D+00 E= 3.824048D-01 MO Center= 2.4D-01, 1.1D-01, -3.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.116154 7 C s 430 -3.728829 16 N s 172 3.553104 7 C pz 286 -3.563570 11 C px 516 -3.566748 20 H s 223 3.543526 9 C s 317 -3.324912 12 N pz 43 -3.079370 2 N s 259 2.905543 10 C pz 431 2.727941 16 N px Vector 122 Occ=0.000000D+00 E= 3.900130D-01 MO Center= 3.8D-01, -1.9D-01, 2.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 6.332442 11 C py 169 5.305037 7 C s 430 4.696997 16 N s 132 4.557173 5 C py 258 -4.384101 10 C py 229 4.286790 9 C py 537 4.225856 22 H s 130 -3.926206 5 C s 288 -3.907608 11 C pz 104 3.786922 4 C pz Vector 123 Occ=0.000000D+00 E= 3.939352D-01 MO Center= -7.5D-01, -3.2D-01, -2.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.384015 7 C s 131 -6.365756 5 C px 132 -6.099895 5 C py 149 -5.139862 6 H s 200 5.148931 8 C py 133 4.279332 5 C pz 148 -3.559986 6 H s 44 3.274206 2 N px 43 -3.172099 2 N s 286 2.780118 11 C px Vector 124 Occ=0.000000D+00 E= 4.005991D-01 MO Center= 1.5D-01, -9.2D-02, 3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.499231 7 C s 130 -6.825527 5 C s 287 5.321057 11 C py 133 4.989723 5 C pz 131 4.594023 5 C px 537 4.020532 22 H s 230 -3.918825 9 C pz 285 -3.935029 11 C s 201 3.685109 8 C pz 257 3.294252 10 C px Vector 125 Occ=0.000000D+00 E= 4.064074D-01 MO Center= -2.2D-01, 7.5D-01, 2.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.879094 7 C s 132 9.019375 5 C py 43 7.506936 2 N s 287 6.197593 11 C py 133 5.783252 5 C pz 103 -5.732334 4 C py 130 -4.805586 5 C s 229 4.828908 9 C py 259 -4.783292 10 C pz 316 4.751686 12 N py Vector 126 Occ=0.000000D+00 E= 4.087054D-01 MO Center= 1.9D-01, 1.9D-01, 3.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.879769 7 C s 130 -9.734818 5 C s 229 -9.408409 9 C py 133 8.769548 5 C pz 200 7.733440 8 C py 259 -5.626183 10 C pz 44 -5.305995 2 N px 132 -5.205114 5 C py 316 -5.192521 12 N py 102 4.990437 4 C px Vector 127 Occ=0.000000D+00 E= 4.104210D-01 MO Center= -2.6D-01, 4.0D-01, -1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 6.252933 5 C px 286 4.812388 11 C px 171 -4.410952 7 C py 488 -4.216887 18 O s 431 -4.089074 16 N px 102 -4.029601 4 C px 44 3.773435 2 N px 14 -3.420269 1 O s 507 -3.352215 19 H s 149 3.315120 6 H s Vector 128 Occ=0.000000D+00 E= 4.136682D-01 MO Center= -4.2D-02, -8.0D-02, -3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.507629 7 C s 286 8.823815 11 C px 199 6.824332 8 C px 104 6.161201 4 C pz 130 -4.759733 5 C s 102 -4.635908 4 C px 537 -4.557461 22 H s 431 -4.332509 16 N px 401 -4.172046 15 O s 200 -3.802517 8 C py Vector 129 Occ=0.000000D+00 E= 4.171182D-01 MO Center= 2.0D-01, 5.2D-01, 3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 11.482216 5 C px 286 10.963973 11 C px 102 -9.323857 4 C px 199 -9.199717 8 C px 169 9.005357 7 C s 257 -8.129688 10 C px 228 7.614816 9 C px 44 6.622235 2 N px 316 6.478505 12 N py 72 6.163629 3 O s Vector 130 Occ=0.000000D+00 E= 4.208463D-01 MO Center= -5.2D-01, -8.9D-02, -7.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.314661 7 C s 130 -11.522462 5 C s 430 7.297066 16 N s 172 6.200818 7 C pz 259 -5.292973 10 C pz 101 -4.923861 4 C s 198 -4.822010 8 C s 133 4.723578 5 C pz 43 4.672953 2 N s 256 -4.623438 10 C s Vector 131 Occ=0.000000D+00 E= 4.318340D-01 MO Center= -2.4D-01, 1.0D+00, 2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 12.393344 8 C px 228 -10.588817 9 C px 133 9.528952 5 C pz 257 9.417567 10 C px 201 -9.307164 8 C pz 102 7.732239 4 C px 286 -7.261594 11 C px 431 -6.583415 16 N px 230 5.661871 9 C pz 131 -5.348103 5 C px Vector 132 Occ=0.000000D+00 E= 4.335633D-01 MO Center= -1.8D-01, 2.0D-01, -1.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.395559 7 C s 316 -7.902328 12 N py 130 -5.670373 5 C s 43 5.452382 2 N s 258 5.383021 10 C py 433 5.329369 16 N pz 102 5.239093 4 C px 229 -5.251776 9 C py 200 4.625190 8 C py 343 4.591599 13 O s Vector 133 Occ=0.000000D+00 E= 4.353444D-01 MO Center= 7.3D-01, 1.6D-01, 3.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 8.950246 12 N py 200 -8.295540 8 C py 169 8.229886 7 C s 132 7.866163 5 C py 430 7.440155 16 N s 44 -6.603720 2 N px 258 -5.717771 10 C py 103 -5.350977 4 C py 343 -5.164985 13 O s 432 5.044806 16 N py Vector 134 Occ=0.000000D+00 E= 4.368731D-01 MO Center= -4.6D-01, -2.2D-01, -1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 13.208171 8 C py 132 -10.976605 5 C py 432 -9.452162 16 N py 103 8.601082 4 C py 104 8.483222 4 C pz 169 5.612350 7 C s 130 -5.476400 5 C s 288 -5.221893 11 C pz 45 -4.989648 2 N py 102 4.935242 4 C px Vector 135 Occ=0.000000D+00 E= 4.404465D-01 MO Center= 3.5D-01, -1.6D-01, -1.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.094473 7 C s 102 12.384755 4 C px 199 11.797065 8 C px 130 -9.982804 5 C s 259 9.704354 10 C pz 201 9.519301 8 C pz 257 9.540045 10 C px 230 -9.255213 9 C pz 44 -8.320666 2 N px 430 7.618462 16 N s Vector 136 Occ=0.000000D+00 E= 4.426557D-01 MO Center= -4.3D-01, 8.6D-01, 2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 8.677767 23 H s 229 8.397016 9 C py 257 8.353967 10 C px 286 -7.843754 11 C px 401 -7.039387 15 O s 228 -5.781238 9 C px 200 -5.601308 8 C py 199 5.511050 8 C px 102 5.209405 4 C px 459 -4.822889 17 O s Vector 137 Occ=0.000000D+00 E= 4.473725D-01 MO Center= 2.5D-01, -3.2D-01, 2.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.835641 10 C px 287 -8.470347 11 C py 103 8.383228 4 C py 169 -7.817631 7 C s 315 -6.160065 12 N px 130 5.604782 5 C s 314 5.218266 12 N s 228 -4.946742 9 C px 200 -4.884345 8 C py 133 -4.709206 5 C pz Vector 138 Occ=0.000000D+00 E= 4.495204D-01 MO Center= 3.9D-01, -1.1D-01, 3.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.644819 7 C s 130 -10.096272 5 C s 133 8.394119 5 C pz 286 8.276052 11 C px 132 7.990935 5 C py 103 -7.735012 4 C py 316 7.657001 12 N py 287 7.436782 11 C py 43 6.972219 2 N s 314 -6.102618 12 N s Vector 139 Occ=0.000000D+00 E= 4.591701D-01 MO Center= -1.5D-01, -7.9D-01, -2.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.608255 5 C py 169 -12.011260 7 C s 45 8.902007 2 N py 229 8.425962 9 C py 103 -7.816520 4 C py 287 7.626323 11 C py 14 7.510449 1 O s 257 6.893143 10 C px 315 -6.502046 12 N px 258 -6.439160 10 C py Vector 140 Occ=0.000000D+00 E= 4.601436D-01 MO Center= 3.6D-01, -2.6D-01, 1.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 258 8.756348 10 C py 316 -7.916274 12 N py 287 -5.987212 11 C py 228 5.723489 9 C px 401 -5.288883 15 O s 229 -5.234772 9 C py 431 4.970465 16 N px 343 4.920505 13 O s 169 -4.434316 7 C s 488 4.219785 18 O s Vector 141 Occ=0.000000D+00 E= 4.644416D-01 MO Center= -4.8D-02, -1.7D-01, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.687929 5 C py 44 -7.318173 2 N px 316 -7.261748 12 N py 286 -7.209765 11 C px 104 5.929634 4 C pz 102 5.877620 4 C px 200 -5.900151 8 C py 343 5.720881 13 O s 430 -5.639003 16 N s 432 5.427910 16 N py Vector 142 Occ=0.000000D+00 E= 4.739859D-01 MO Center= 4.1D-01, 3.9D-02, 1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 10.431403 15 O s 169 9.518893 7 C s 257 -9.485818 10 C px 546 -8.373053 23 H s 44 8.005552 2 N px 228 8.035953 9 C px 315 7.386071 12 N px 97 -6.197777 4 C s 102 -5.862820 4 C px 286 5.628555 11 C px Vector 143 Occ=0.000000D+00 E= 4.768579D-01 MO Center= 1.2D-02, -5.4D-01, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.668485 7 C s 43 10.186156 2 N s 130 -9.623041 5 C s 430 9.172277 16 N s 133 7.410417 5 C pz 252 -6.920941 10 C s 14 -6.353205 1 O s 45 -5.970343 2 N py 228 5.678726 9 C px 287 5.298108 11 C py Vector 144 Occ=0.000000D+00 E= 4.858805D-01 MO Center= -7.9D-02, 1.1D+00, 1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 10.304980 8 C px 200 -9.669841 8 C py 194 8.795234 8 C s 432 8.723103 16 N py 430 8.539524 16 N s 431 -7.285135 16 N px 169 7.168704 7 C s 228 -6.302324 9 C px 546 -5.504086 23 H s 133 5.210861 5 C pz Vector 145 Occ=0.000000D+00 E= 4.966511D-01 MO Center= 5.7D-01, 1.2D-01, 1.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 12.263173 11 C px 102 -10.094849 4 C px 257 -9.254090 10 C px 200 -8.326085 8 C py 229 7.929211 9 C py 258 -7.873373 10 C py 132 7.759718 5 C py 316 7.668393 12 N py 44 7.049080 2 N px 287 6.905842 11 C py Vector 146 Occ=0.000000D+00 E= 5.015315D-01 MO Center= 2.5D-01, 1.4D-02, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.482924 7 C s 314 15.216793 12 N s 43 11.436884 2 N s 130 -11.191807 5 C s 228 8.140227 9 C px 372 -8.077397 14 O s 257 -7.927700 10 C px 133 7.807389 5 C pz 343 -6.615389 13 O s 102 5.569919 4 C px Vector 147 Occ=0.000000D+00 E= 5.059928D-01 MO Center= 2.4D-01, -6.4D-01, -8.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 23.489033 2 N s 314 12.639222 12 N s 257 -12.112413 10 C px 132 9.262605 5 C py 287 8.937169 11 C py 229 8.705960 9 C py 72 -8.125679 3 O s 315 7.825070 12 N px 258 -7.484515 10 C py 343 -7.097323 13 O s Vector 148 Occ=0.000000D+00 E= 5.153907D-01 MO Center= 3.4D-01, 4.4D-02, 1.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 23.422512 12 N s 169 20.275717 7 C s 430 -14.211809 16 N s 43 -13.903047 2 N s 133 10.925400 5 C pz 257 -10.943005 10 C px 200 9.729203 8 C py 130 -9.361995 5 C s 372 -8.579545 14 O s 459 8.113422 17 O s Vector 149 Occ=0.000000D+00 E= 5.302803D-01 MO Center= -1.1D+00, -1.6D-02, -1.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.223537 7 C s 430 14.762840 16 N s 199 14.626641 8 C px 200 -14.054960 8 C py 257 10.839098 10 C px 133 10.752716 5 C pz 431 -9.507142 16 N px 287 -8.882047 11 C py 432 8.820330 16 N py 130 -8.246337 5 C s Vector 150 Occ=0.000000D+00 E= 5.335695D-01 MO Center= 5.7D-01, -7.3D-01, 2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.993057 2 N s 72 -8.139692 3 O s 169 -5.656925 7 C s 316 5.448279 12 N py 131 5.133199 5 C px 314 5.158741 12 N s 343 -5.031300 13 O s 286 4.860817 11 C px 430 -4.483119 16 N s 223 4.284300 9 C s Vector 151 Occ=0.000000D+00 E= 5.385569D-01 MO Center= -3.9D-01, 9.4D-01, 1.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.371887 16 N s 43 -13.730192 2 N s 132 -8.675952 5 C py 488 -8.301351 18 O s 14 7.398714 1 O s 459 -6.228153 17 O s 126 5.578814 5 C s 372 4.090687 14 O s 431 -4.056927 16 N px 402 -3.997123 15 O px Vector 152 Occ=0.000000D+00 E= 5.488989D-01 MO Center= -8.4D-02, -1.8D-01, -1.8D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 25.022377 2 N s 314 -18.567448 12 N s 430 -18.438526 16 N s 169 16.366650 7 C s 257 13.344979 10 C px 103 12.447412 4 C py 372 12.334479 14 O s 102 11.900041 4 C px 14 -10.814457 1 O s 401 10.772616 15 O s Vector 153 Occ=0.000000D+00 E= 5.647052D-01 MO Center= 7.5D-01, 2.9D-01, 4.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 21.562490 12 N s 169 -15.822490 7 C s 430 -15.877015 16 N s 257 -12.803640 10 C px 343 -12.000416 13 O s 126 11.761098 5 C s 199 -9.675304 8 C px 133 -8.513649 5 C pz 102 -7.938153 4 C px 488 7.510696 18 O s Vector 154 Occ=0.000000D+00 E= 5.712895D-01 MO Center= -6.7D-01, 4.0D-01, -7.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 20.887842 16 N s 488 -17.269238 18 O s 314 13.811289 12 N s 169 -11.610730 7 C s 43 -11.030000 2 N s 200 -10.282155 8 C py 281 -9.827378 11 C s 229 8.621616 9 C py 257 -7.800052 10 C px 258 -7.771726 10 C py Vector 155 Occ=0.000000D+00 E= 5.783049D-01 MO Center= -5.3D-01, -9.8D-01, -7.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 33.310681 2 N s 72 -16.965074 3 O s 103 15.127417 4 C py 102 11.565073 4 C px 281 -9.332242 11 C s 44 -8.500136 2 N px 287 -6.458007 11 C py 488 5.978090 18 O s 130 -5.917718 5 C s 343 -5.697495 13 O s Vector 156 Occ=0.000000D+00 E= 5.827950D-01 MO Center= -1.5D-01, 4.5D-01, -2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 26.946343 16 N s 199 14.846025 8 C px 200 -13.673830 8 C py 169 12.047567 7 C s 488 -11.205207 18 O s 257 9.648850 10 C px 130 -8.301301 5 C s 223 -8.278095 9 C s 431 -7.604826 16 N px 459 -6.465981 17 O s Vector 157 Occ=0.000000D+00 E= 5.913984D-01 MO Center= 3.7D-01, -2.0D-01, -9.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 25.932244 16 N s 372 -12.797735 14 O s 459 -12.340682 17 O s 14 -11.278367 1 O s 169 11.035444 7 C s 72 10.596816 3 O s 316 -9.947565 12 N py 200 -9.780067 8 C py 343 9.596146 13 O s 126 -8.720086 5 C s Vector 158 Occ=0.000000D+00 E= 5.993891D-01 MO Center= -5.8D-01, 1.9D-01, -6.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 -20.771742 17 O s 169 20.558963 7 C s 133 14.940493 5 C pz 431 12.201344 16 N px 430 12.114758 16 N s 14 -11.098393 1 O s 488 10.582762 18 O s 257 -10.510209 10 C px 432 10.514685 16 N py 343 -10.146591 13 O s Vector 159 Occ=0.000000D+00 E= 6.028344D-01 MO Center= -7.3D-01, -3.0D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 11.145441 18 O s 72 10.477507 3 O s 430 -8.546374 16 N s 43 -6.506684 2 N s 431 6.311969 16 N px 194 6.156636 8 C s 314 -5.299749 12 N s 97 4.966182 4 C s 459 -4.954223 17 O s 223 4.646390 9 C s Vector 160 Occ=0.000000D+00 E= 6.074403D-01 MO Center= 2.5D-01, -2.4D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.547890 7 C s 430 17.980197 16 N s 126 15.313033 5 C s 43 14.747136 2 N s 314 -13.467537 12 N s 130 -12.960788 5 C s 343 11.251074 13 O s 257 10.859525 10 C px 133 9.733112 5 C pz 199 9.298587 8 C px Vector 161 Occ=0.000000D+00 E= 6.160993D-01 MO Center= -5.3D-01, -4.1D-01, -9.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 13.260101 2 N px 132 -12.985563 5 C py 286 12.505453 11 C px 14 -11.415975 1 O s 72 11.122054 3 O s 343 -11.123547 13 O s 169 10.726344 7 C s 316 10.501085 12 N py 430 7.773551 16 N s 257 -7.416547 10 C px Vector 162 Occ=0.000000D+00 E= 6.214639D-01 MO Center= 6.9D-01, 1.4D-01, 4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 20.445617 12 N py 372 19.083180 14 O s 459 -18.891392 17 O s 343 -17.274943 13 O s 430 14.505912 16 N s 258 -11.595317 10 C py 200 -10.777510 8 C py 103 -10.332938 4 C py 132 10.155885 5 C py 14 9.869715 1 O s Vector 163 Occ=0.000000D+00 E= 6.375082D-01 MO Center= -4.3D-01, -9.7D-01, -4.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.542074 1 O s 72 -17.531654 3 O s 44 -17.187075 2 N px 45 8.095623 2 N py 430 -8.108849 16 N s 316 -7.928505 12 N py 132 7.734254 5 C py 286 -7.753676 11 C px 46 -7.488396 2 N pz 223 -6.539486 9 C s Vector 164 Occ=0.000000D+00 E= 6.406604D-01 MO Center= -1.0D-01, -2.2D-01, -3.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.035130 7 C s 72 -7.473398 3 O s 257 6.977659 10 C px 43 6.501506 2 N s 488 -6.445105 18 O s 430 6.284787 16 N s 126 -5.815207 5 C s 199 5.822126 8 C px 165 5.408431 7 C s 223 5.393548 9 C s Vector 165 Occ=0.000000D+00 E= 6.456475D-01 MO Center= 1.8D-01, 3.6D-01, -9.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 16.878282 18 O s 459 -15.617494 17 O s 372 -14.213815 14 O s 431 12.343431 16 N px 316 -11.865011 12 N py 343 10.188049 13 O s 228 9.382379 9 C px 169 -8.871254 7 C s 432 8.911787 16 N py 433 7.442593 16 N pz Vector 166 Occ=0.000000D+00 E= 6.574317D-01 MO Center= 6.6D-02, -6.1D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.681847 7 C s 72 -11.979810 3 O s 43 10.870033 2 N s 316 -10.915207 12 N py 102 10.288623 4 C px 44 -10.060081 2 N px 133 10.054778 5 C pz 372 -9.072704 14 O s 343 8.563170 13 O s 459 -8.103819 17 O s Vector 167 Occ=0.000000D+00 E= 6.644706D-01 MO Center= -1.0D+00, -1.7D-01, -1.3D+00, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.717290 7 C s 459 9.413696 17 O s 430 -9.143550 16 N s 43 -8.155369 2 N s 165 8.161878 7 C s 252 -7.171137 10 C s 200 7.014770 8 C py 103 -6.166250 4 C py 194 5.809758 8 C s 431 -5.773274 16 N px Vector 168 Occ=0.000000D+00 E= 6.667936D-01 MO Center= -1.0D+00, -2.6D-01, -5.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.065895 2 N s 97 -13.901903 4 C s 14 -11.196280 1 O s 488 -9.793874 18 O s 431 -8.390883 16 N px 459 8.086488 17 O s 44 7.501584 2 N px 132 -7.339119 5 C py 103 6.779866 4 C py 194 6.208024 8 C s Vector 169 Occ=0.000000D+00 E= 6.752137D-01 MO Center= -7.3D-01, 2.7D-01, -1.6D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.914741 7 C s 165 10.713341 7 C s 133 8.394555 5 C pz 223 -8.202517 9 C s 194 6.969054 8 C s 130 -6.560362 5 C s 459 6.436033 17 O s 431 -6.252688 16 N px 488 -5.593538 18 O s 14 5.114181 1 O s Vector 170 Occ=0.000000D+00 E= 6.773872D-01 MO Center= -6.5D-01, -1.7D-01, -1.1D+00, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.336121 7 C s 133 8.048139 5 C pz 130 -7.720910 5 C s 430 6.954810 16 N s 199 5.383490 8 C px 72 -5.146011 3 O s 165 5.116302 7 C s 459 -5.006022 17 O s 44 -4.937244 2 N px 102 4.853440 4 C px Vector 171 Occ=0.000000D+00 E= 6.873342D-01 MO Center= 4.5D-01, 4.3D-01, -9.7D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.830613 16 N s 252 8.299058 10 C s 194 -7.964872 8 C s 314 -5.058639 12 N s 131 -4.186431 5 C px 315 4.194147 12 N px 126 4.030488 5 C s 286 3.855989 11 C px 223 -3.700307 9 C s 281 3.632965 11 C s Vector 172 Occ=0.000000D+00 E= 6.907234D-01 MO Center= -3.2D-01, 2.3D-01, -5.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 12.193185 16 N s 316 11.942020 12 N py 44 10.520688 2 N px 72 10.551335 3 O s 286 10.568249 11 C px 343 -9.961587 13 O s 488 -9.610845 18 O s 14 -8.328803 1 O s 199 7.659125 8 C px 372 7.268495 14 O s Vector 173 Occ=0.000000D+00 E= 6.946002D-01 MO Center= -3.8D-01, 7.4D-01, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.596696 7 C s 130 -10.412562 5 C s 430 10.050328 16 N s 199 9.660484 8 C px 431 -9.438738 16 N px 488 -9.183262 18 O s 314 8.860423 12 N s 102 8.292386 4 C px 72 -7.818535 3 O s 133 7.623577 5 C pz Vector 174 Occ=0.000000D+00 E= 7.076922D-01 MO Center= -1.1D-02, 3.5D-01, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.747265 12 N s 126 6.979380 5 C s 252 -6.373360 10 C s 432 5.278840 16 N py 343 -5.012941 13 O s 194 4.910161 8 C s 229 4.467372 9 C py 43 -4.167772 2 N s 165 -4.166154 7 C s 459 -3.756991 17 O s Vector 175 Occ=0.000000D+00 E= 7.184960D-01 MO Center= -1.3D-01, 1.3D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -9.433484 12 N s 257 9.000336 10 C px 252 8.805067 10 C s 194 8.292292 8 C s 132 7.590510 5 C py 199 6.990229 8 C px 372 6.443214 14 O s 223 -6.400400 9 C s 228 -6.411675 9 C px 126 -5.997935 5 C s Vector 176 Occ=0.000000D+00 E= 7.290981D-01 MO Center= -2.9D-01, -1.4D-01, -6.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.388289 7 C s 126 -14.657964 5 C s 130 -12.462396 5 C s 165 12.271988 7 C s 133 9.012948 5 C pz 97 8.395106 4 C s 102 7.990655 4 C px 172 6.017064 7 C pz 316 -5.994575 12 N py 314 -5.931163 12 N s Vector 177 Occ=0.000000D+00 E= 7.315388D-01 MO Center= 2.2D-01, 2.3D-01, 1.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.523337 12 N s 546 7.459080 23 H s 252 -7.294814 10 C s 459 -4.772750 17 O s 372 -4.647143 14 O s 401 -4.202480 15 O s 431 3.881609 16 N px 257 -3.811815 10 C px 44 -3.751360 2 N px 126 3.637139 5 C s Vector 178 Occ=0.000000D+00 E= 7.398884D-01 MO Center= -3.0D-01, -1.3D-01, -6.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.216090 7 C s 130 -11.207977 5 C s 43 9.641952 2 N s 133 9.203231 5 C pz 430 7.314652 16 N s 165 6.893791 7 C s 172 6.293446 7 C pz 198 -6.187130 8 C s 287 5.676587 11 C py 459 -5.671649 17 O s Vector 179 Occ=0.000000D+00 E= 7.480898D-01 MO Center= -1.5D-01, 1.8D-01, 2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.108944 5 C s 252 11.791877 10 C s 281 -9.293299 11 C s 131 -8.548373 5 C px 546 -7.653342 23 H s 314 -7.596145 12 N s 343 6.006963 13 O s 194 -5.960965 8 C s 287 5.932354 11 C py 430 5.658199 16 N s Vector 180 Occ=0.000000D+00 E= 7.590606D-01 MO Center= -2.0D-02, 8.5D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 12.967357 23 H s 401 -10.307643 15 O s 200 10.053986 8 C py 223 8.723777 9 C s 169 6.975870 7 C s 316 -6.066298 12 N py 130 -5.322349 5 C s 372 -5.332579 14 O s 132 -5.159781 5 C py 194 5.101221 8 C s Vector 181 Occ=0.000000D+00 E= 7.697021D-01 MO Center= -1.1D+00, -1.2D-01, -1.7D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 25.872158 7 C s 165 10.921439 7 C s 130 -8.851198 5 C s 131 8.139541 5 C px 286 6.511569 11 C px 516 -5.661004 20 H s 506 -5.275126 19 H s 257 -4.993825 10 C px 526 -4.712174 21 H s 194 -4.618926 8 C s Vector 182 Occ=0.000000D+00 E= 7.799470D-01 MO Center= 4.9D-02, -7.8D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.330014 7 C s 130 -13.781646 5 C s 43 12.805181 2 N s 430 9.898795 16 N s 133 9.717529 5 C pz 287 -8.421091 11 C py 546 -7.393556 23 H s 102 7.038069 4 C px 536 -6.908268 22 H s 199 6.569288 8 C px Vector 183 Occ=0.000000D+00 E= 8.006073D-01 MO Center= 6.1D-02, -3.5D-01, 3.7D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.477663 7 C s 223 9.285679 9 C s 401 -6.773855 15 O s 131 -6.562683 5 C px 252 -5.185508 10 C s 281 5.004241 11 C s 133 4.924624 5 C pz 165 4.320254 7 C s 43 4.037131 2 N s 199 3.946321 8 C px Vector 184 Occ=0.000000D+00 E= 8.074540D-01 MO Center= 2.6D-01, -2.1D-01, 8.3D-03, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.673535 7 C s 130 -15.731911 5 C s 43 12.008901 2 N s 102 10.634215 4 C px 133 10.398544 5 C pz 199 8.150957 8 C px 281 -6.818936 11 C s 72 -6.583385 3 O s 430 6.588816 16 N s 198 -5.997194 8 C s Vector 185 Occ=0.000000D+00 E= 8.107782D-01 MO Center= -1.3D-01, -4.7D-01, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.052442 4 C s 43 -14.290134 2 N s 430 12.668920 16 N s 252 -11.251471 10 C s 314 9.758425 12 N s 223 9.175530 9 C s 194 -9.074555 8 C s 401 -6.609361 15 O s 488 -6.363285 18 O s 546 6.193114 23 H s Vector 186 Occ=0.000000D+00 E= 8.270341D-01 MO Center= -2.3D-01, 1.2D-02, -2.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.418306 16 N s 169 12.114570 7 C s 194 -10.073929 8 C s 165 9.842507 7 C s 130 -7.660028 5 C s 199 6.558351 8 C px 102 5.458548 4 C px 223 4.882049 9 C s 133 4.420321 5 C pz 129 4.350851 5 C pz Vector 187 Occ=0.000000D+00 E= 8.375248D-01 MO Center= 4.5D-01, 2.8D-01, 6.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.214478 9 C s 310 -7.417623 12 N s 195 -6.634103 8 C px 430 -6.375592 16 N s 194 -5.939342 8 C s 97 -5.871254 4 C s 224 -5.415508 9 C px 229 5.125882 9 C py 169 -4.850571 7 C s 165 4.490861 7 C s Vector 188 Occ=0.000000D+00 E= 8.482326D-01 MO Center= 3.5D-01, -6.0D-01, 7.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 17.754550 10 C s 43 -12.015222 2 N s 130 11.433262 5 C s 169 -10.676114 7 C s 314 -10.053654 12 N s 281 -6.999213 11 C s 223 -6.623364 9 C s 97 6.562505 4 C s 546 5.725514 23 H s 198 5.647745 8 C s Vector 189 Occ=0.000000D+00 E= 8.496873D-01 MO Center= 2.6D-01, 2.4D-01, 1.6D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.496392 7 C s 169 8.783323 7 C s 430 7.445392 16 N s 130 -6.269797 5 C s 194 -5.717115 8 C s 199 5.641684 8 C px 546 5.656397 23 H s 314 -5.323559 12 N s 401 -5.053607 15 O s 43 4.971324 2 N s Vector 190 Occ=0.000000D+00 E= 8.677592D-01 MO Center= 5.4D-01, -3.3D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -10.768939 9 C s 194 9.996753 8 C s 430 -6.652073 16 N s 39 6.611005 2 N s 97 -6.117644 4 C s 310 -6.082582 12 N s 488 4.686896 18 O s 546 -4.636263 23 H s 130 4.389331 5 C s 281 3.780900 11 C s Vector 191 Occ=0.000000D+00 E= 8.711758D-01 MO Center= 2.7D-01, 8.2D-01, 1.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 -6.908145 23 H s 223 6.379111 9 C s 314 -5.330790 12 N s 401 5.258345 15 O s 165 -5.137225 7 C s 281 -4.341040 11 C s 254 -4.026942 10 C py 194 3.837943 8 C s 257 3.853893 10 C px 169 -3.494795 7 C s Vector 192 Occ=0.000000D+00 E= 8.840095D-01 MO Center= -4.6D-01, -2.6D-01, -3.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.676596 4 C s 126 -12.139302 5 C s 169 11.167368 7 C s 165 11.043907 7 C s 223 -10.313346 9 C s 194 8.749027 8 C s 133 6.985300 5 C pz 43 -4.885389 2 N s 282 4.699204 11 C px 401 4.572561 15 O s Vector 193 Occ=0.000000D+00 E= 8.860822D-01 MO Center= -6.0D-01, 1.7D-01, -4.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -8.540832 16 N s 165 8.445622 7 C s 43 8.145427 2 N s 252 6.936396 10 C s 97 -6.622924 4 C s 130 -5.991574 5 C s 430 5.560465 16 N s 223 -4.532437 9 C s 126 -4.318201 5 C s 199 4.012105 8 C px Vector 194 Occ=0.000000D+00 E= 8.925194D-01 MO Center= -5.3D-02, -2.4D-01, 2.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 7.791668 23 H s 281 6.927832 11 C s 98 -6.830164 4 C px 128 6.334844 5 C py 195 6.320919 8 C px 223 -5.977931 9 C s 401 -5.878191 15 O s 39 -5.800682 2 N s 426 5.625421 16 N s 430 5.507830 16 N s Vector 195 Occ=0.000000D+00 E= 9.068452D-01 MO Center= -3.9D-01, 2.0D-01, -1.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.880367 11 C s 97 -9.175973 4 C s 254 5.294151 10 C py 165 -4.804900 7 C s 426 -4.504453 16 N s 45 4.014345 2 N py 225 3.936571 9 C py 224 -3.825326 9 C px 132 3.804853 5 C py 196 -3.589090 8 C py Vector 196 Occ=0.000000D+00 E= 9.116933D-01 MO Center= 3.5D-01, 3.5D-01, 2.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.126269 11 C s 257 6.186674 10 C px 224 -6.042210 9 C px 252 -5.876781 10 C s 254 5.820539 10 C py 546 4.927826 23 H s 199 4.797499 8 C px 228 -4.799903 9 C px 283 4.326484 11 C py 126 4.045542 5 C s Vector 197 Occ=0.000000D+00 E= 9.205931D-01 MO Center= 4.7D-02, -1.2D-01, -4.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 22.608037 11 C s 252 -13.905339 10 C s 97 -11.088589 4 C s 98 -8.897023 4 C px 401 7.139989 15 O s 546 -7.154203 23 H s 430 -6.303483 16 N s 43 -6.231359 2 N s 102 -5.227209 4 C px 199 -4.850633 8 C px Vector 198 Occ=0.000000D+00 E= 9.325821D-01 MO Center= -5.0D-01, 5.2D-01, -4.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.803121 7 C s 194 -10.352803 8 C s 169 -9.409387 7 C s 223 8.758000 9 C s 401 -6.346594 15 O s 546 5.508387 23 H s 459 -5.050221 17 O s 130 4.590950 5 C s 97 -4.463129 4 C s 129 4.405462 5 C pz Vector 199 Occ=0.000000D+00 E= 9.593517D-01 MO Center= 6.2D-02, -2.1D-01, 2.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.465574 16 N s 39 5.464893 2 N s 401 -5.098614 15 O s 225 5.018049 9 C py 430 4.708767 16 N s 252 4.407931 10 C s 43 4.343303 2 N s 196 -3.919474 8 C py 253 -3.389508 10 C px 194 -3.307683 8 C s Vector 200 Occ=0.000000D+00 E= 9.674173D-01 MO Center= -1.5D-01, -4.7D-01, -3.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.800865 7 C s 133 9.206175 5 C pz 39 7.164901 2 N s 130 -6.142996 5 C s 310 5.076636 12 N s 401 -4.807188 15 O s 281 -4.780489 11 C s 99 4.639059 4 C py 199 4.630210 8 C px 43 4.598189 2 N s Vector 201 Occ=0.000000D+00 E= 9.845776D-01 MO Center= 1.1D+00, -4.3D-02, 3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.401485 7 C s 133 3.551463 5 C pz 259 3.473340 10 C pz 223 -3.174214 9 C s 317 -3.007699 12 N pz 316 -2.884431 12 N py 102 2.709282 4 C px 103 2.513124 4 C py 426 2.493508 16 N s 287 -2.233963 11 C py Vector 202 Occ=0.000000D+00 E= 9.909980D-01 MO Center= -1.0D+00, -3.6D-02, -6.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 -3.927951 8 C py 132 3.599347 5 C py 201 2.929287 8 C pz 104 -2.817493 4 C pz 401 2.812702 15 O s 252 -2.735541 10 C s 196 2.420139 8 C py 432 2.278865 16 N py 103 -2.237087 4 C py 546 -2.149713 23 H s Vector 203 Occ=0.000000D+00 E= 9.997439D-01 MO Center= -7.4D-01, -7.0D-02, -5.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.392085 10 C s 254 4.106895 10 C py 310 -4.046362 12 N s 223 -3.978071 9 C s 201 3.937691 8 C pz 104 -3.776771 4 C pz 257 3.666679 10 C px 102 3.563928 4 C px 286 -3.202452 11 C px 44 -3.148643 2 N px Vector 204 Occ=0.000000D+00 E= 1.014468D+00 MO Center= -3.0D-01, 2.2D-02, -6.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.013769 10 C s 225 5.882640 9 C py 401 -5.827436 15 O s 97 5.705220 4 C s 281 -5.227028 11 C s 430 5.203195 16 N s 310 -4.366978 12 N s 39 -4.275383 2 N s 196 -4.030046 8 C py 99 -3.000612 4 C py Vector 205 Occ=0.000000D+00 E= 1.024363D+00 MO Center= 4.9D-02, -4.2D-01, -2.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.322760 8 C s 426 -6.507795 16 N s 314 -5.949255 12 N s 43 5.866890 2 N s 126 -5.656348 5 C s 310 -5.520608 12 N s 132 4.344158 5 C py 253 4.350475 10 C px 98 -4.273442 4 C px 281 4.165828 11 C s Vector 206 Occ=0.000000D+00 E= 1.033248D+00 MO Center= 6.3D-01, 1.7D-01, 3.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.485833 9 C s 254 -7.831560 10 C py 252 -7.597278 10 C s 126 -6.885326 5 C s 224 4.294540 9 C px 282 -3.973752 11 C px 314 3.667935 12 N s 431 3.682251 16 N px 401 -3.654467 15 O s 281 -3.446882 11 C s Vector 207 Occ=0.000000D+00 E= 1.048306D+00 MO Center= 1.5D+00, 2.1D-01, 4.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.374655 5 C s 310 -8.661585 12 N s 314 7.775993 12 N s 254 -5.423886 10 C py 252 5.269899 10 C s 165 -5.026477 7 C s 311 4.829567 12 N px 253 4.580933 10 C px 196 4.557493 8 C py 225 -4.226532 9 C py Vector 208 Occ=0.000000D+00 E= 1.049996D+00 MO Center= -1.1D+00, -8.2D-01, -6.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.834246 2 N s 126 9.753285 5 C s 39 -6.636577 2 N s 430 -5.578681 16 N s 99 -4.719005 4 C py 14 -4.425033 1 O s 195 4.128100 8 C px 223 -4.111727 9 C s 97 3.972965 4 C s 41 -3.704820 2 N py Vector 209 Occ=0.000000D+00 E= 1.058564D+00 MO Center= -2.2D-01, 4.8D-01, 3.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.769604 5 C s 252 -11.807767 10 C s 430 10.879956 16 N s 194 -8.309496 8 C s 225 -5.853719 9 C py 97 -5.618499 4 C s 459 -5.344644 17 O s 99 -4.799888 4 C py 228 4.707531 9 C px 223 4.450813 9 C s Vector 210 Occ=0.000000D+00 E= 1.070893D+00 MO Center= 1.1D-01, -4.4D-02, -1.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.704412 5 C s 281 -7.240144 11 C s 169 -7.129290 7 C s 165 -5.601502 7 C s 130 5.113281 5 C s 224 4.943266 9 C px 43 -4.720632 2 N s 194 4.629239 8 C s 133 -4.447171 5 C pz 97 -4.396527 4 C s Vector 211 Occ=0.000000D+00 E= 1.082342D+00 MO Center= 7.3D-02, 1.3D-01, -3.5D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.272501 8 C s 426 -7.639919 16 N s 165 5.993220 7 C s 196 4.799445 8 C py 223 -4.798854 9 C s 169 4.534793 7 C s 126 -4.359537 5 C s 253 -4.148772 10 C px 431 -3.955008 16 N px 199 3.822904 8 C px Vector 212 Occ=0.000000D+00 E= 1.106546D+00 MO Center= 3.0D-01, 1.2D+00, 1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.379208 5 C s 224 11.204934 9 C px 194 10.467098 8 C s 169 -8.332514 7 C s 252 -7.864156 10 C s 426 -7.776518 16 N s 196 7.413674 8 C py 254 -6.015607 10 C py 430 -5.749030 16 N s 165 -5.516070 7 C s Vector 213 Occ=0.000000D+00 E= 1.116924D+00 MO Center= 2.1D-01, -1.1D-01, 2.0D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.990029 11 C s 97 -6.489646 4 C s 310 -6.210170 12 N s 253 5.743632 10 C px 194 -5.593763 8 C s 252 -5.484832 10 C s 43 5.154223 2 N s 223 5.170199 9 C s 430 -4.445436 16 N s 99 4.211926 4 C py Vector 214 Occ=0.000000D+00 E= 1.124685D+00 MO Center= 1.5D-01, 6.7D-02, 5.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.158021 5 C s 169 -7.620846 7 C s 194 -7.566471 8 C s 43 -6.776825 2 N s 99 -6.328462 4 C py 254 5.047279 10 C py 130 4.666012 5 C s 283 4.587230 11 C py 224 -4.273687 9 C px 282 3.852423 11 C px Vector 215 Occ=0.000000D+00 E= 1.144338D+00 MO Center= -4.2D-01, -4.6D-01, -3.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.162765 9 C s 252 -10.515325 10 C s 97 -9.024521 4 C s 126 -8.788552 5 C s 253 8.497945 10 C px 281 8.413837 11 C s 430 6.740577 16 N s 43 -5.574559 2 N s 132 -5.395373 5 C py 39 5.149496 2 N s Vector 216 Occ=0.000000D+00 E= 1.154153D+00 MO Center= 4.2D-01, -1.5D-01, 3.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.845450 8 C s 126 -11.047337 5 C s 97 10.200447 4 C s 281 -9.165976 11 C s 223 -7.393293 9 C s 253 -5.926664 10 C px 43 5.405180 2 N s 282 4.396764 11 C px 196 -4.154518 8 C py 225 4.072666 9 C py Vector 217 Occ=0.000000D+00 E= 1.161220D+00 MO Center= -4.2D-01, -4.0D-01, -4.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.625155 5 C s 310 8.920024 12 N s 252 -8.391931 10 C s 43 5.684726 2 N s 39 -5.636489 2 N s 196 5.461462 8 C py 253 -4.952264 10 C px 131 -4.394036 5 C px 99 -3.577698 4 C py 132 3.518522 5 C py Vector 218 Occ=0.000000D+00 E= 1.172497D+00 MO Center= -3.4D-01, -1.0D-01, -3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.969649 5 C s 169 4.954868 7 C s 426 -4.703253 16 N s 224 -4.363525 9 C px 194 -3.999387 8 C s 195 -3.573147 8 C px 310 -3.427573 12 N s 368 2.683642 14 O s 200 2.534528 8 C py 287 -2.465986 11 C py Vector 219 Occ=0.000000D+00 E= 1.175426D+00 MO Center= 1.5D+00, -2.5D-01, 4.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.842598 10 C s 343 -4.827164 13 O s 430 -4.645643 16 N s 311 3.440456 12 N px 314 3.366456 12 N s 281 -3.230937 11 C s 372 -3.240204 14 O s 310 2.917634 12 N s 286 2.720151 11 C px 488 2.475371 18 O s Vector 220 Occ=0.000000D+00 E= 1.186091D+00 MO Center= -2.8D-01, 3.6D-01, -4.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.072697 9 C s 252 -11.756039 10 C s 126 11.428555 5 C s 281 11.010500 11 C s 97 -9.464968 4 C s 165 8.210991 7 C s 225 -7.555807 9 C py 253 7.589668 10 C px 196 7.459220 8 C py 426 -7.212488 16 N s Vector 221 Occ=0.000000D+00 E= 1.188163D+00 MO Center= -5.1D-01, -3.3D-01, -2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.001861 2 N s 426 5.549318 16 N s 165 5.089046 7 C s 195 4.140063 8 C px 401 -3.934180 15 O s 127 -3.842693 5 C px 43 3.632619 2 N s 14 -3.608142 1 O s 72 -3.447231 3 O s 126 -3.155319 5 C s Vector 222 Occ=0.000000D+00 E= 1.193081D+00 MO Center= -6.5D-01, 1.1D+00, -5.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.067880 5 C s 97 -8.075465 4 C s 426 -7.841666 16 N s 459 6.945825 17 O s 281 4.670127 11 C s 430 -4.555707 16 N s 99 -4.440071 4 C py 127 4.382008 5 C px 196 4.364124 8 C py 39 -4.050757 2 N s Vector 223 Occ=0.000000D+00 E= 1.199190D+00 MO Center= -3.7D-02, -1.6D+00, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.352886 7 C s 165 5.133151 7 C s 194 -4.451825 8 C s 281 3.935170 11 C s 223 3.750478 9 C s 310 -3.521104 12 N s 430 -3.374408 16 N s 43 3.237859 2 N s 343 3.231149 13 O s 126 -3.004022 5 C s Vector 224 Occ=0.000000D+00 E= 1.205757D+00 MO Center= -1.3D-01, -3.2D-02, -9.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.760338 11 C s 252 7.684036 10 C s 223 -6.781029 9 C s 253 -5.354452 10 C px 194 5.018833 8 C s 283 -3.913329 11 C py 39 3.414759 2 N s 43 3.382147 2 N s 225 3.251936 9 C py 103 2.987824 4 C py Vector 225 Occ=0.000000D+00 E= 1.210102D+00 MO Center= 6.7D-01, -1.3D+00, 9.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.952960 5 C s 97 -5.545750 4 C s 165 -3.870412 7 C s 43 -3.279531 2 N s 194 2.992601 8 C s 223 -2.785758 9 C s 169 -2.747797 7 C s 257 2.737055 10 C px 228 -2.494956 9 C px 286 -2.460691 11 C px Vector 226 Occ=0.000000D+00 E= 1.214410D+00 MO Center= 6.9D-02, 1.1D-01, 1.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.494343 7 C s 39 -6.130364 2 N s 426 5.825572 16 N s 165 5.409484 7 C s 99 -4.961513 4 C py 132 4.902250 5 C py 223 4.843495 9 C s 130 -4.347703 5 C s 281 4.252571 11 C s 133 4.209272 5 C pz Vector 227 Occ=0.000000D+00 E= 1.226885D+00 MO Center= -5.4D-01, -9.0D-01, -4.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.033500 2 N s 72 -8.000810 3 O s 39 6.371107 2 N s 165 -6.065823 7 C s 281 5.889645 11 C s 103 5.394475 4 C py 194 -5.238929 8 C s 287 -4.970112 11 C py 314 4.518962 12 N s 14 -4.098787 1 O s Vector 228 Occ=0.000000D+00 E= 1.228982D+00 MO Center= 3.1D-01, 1.3D+00, 3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.760326 9 C s 252 -6.024691 10 C s 194 -5.315850 8 C s 253 4.849226 10 C px 126 4.551108 5 C s 310 -4.111101 12 N s 97 -4.090474 4 C s 225 -3.933457 9 C py 201 -3.411791 8 C pz 200 2.745638 8 C py Vector 229 Occ=0.000000D+00 E= 1.232250D+00 MO Center= 1.1D+00, 3.6D-01, 2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -5.223546 14 O s 165 5.184888 7 C s 169 4.394909 7 C s 316 -3.801899 12 N py 194 3.711898 8 C s 312 -3.602111 12 N py 126 -3.296772 5 C s 426 -3.288818 16 N s 310 3.218493 12 N s 14 3.089854 1 O s Vector 230 Occ=0.000000D+00 E= 1.238886D+00 MO Center= -7.5D-02, 8.4D-01, 2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 12.049825 16 N s 314 6.830981 12 N s 169 5.965478 7 C s 488 -5.547964 18 O s 200 -5.420036 8 C py 281 4.652961 11 C s 459 -4.415857 17 O s 343 -4.371186 13 O s 133 4.062520 5 C pz 130 -4.040869 5 C s Vector 231 Occ=0.000000D+00 E= 1.241652D+00 MO Center= 6.1D-01, 4.7D-01, 3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 16.225537 10 C s 281 -10.721993 11 C s 283 -6.603974 11 C py 253 -6.306429 10 C px 39 6.208372 2 N s 225 4.924163 9 C py 99 4.797810 4 C py 546 -4.327554 23 H s 195 -4.209578 8 C px 169 3.761950 7 C s Vector 232 Occ=0.000000D+00 E= 1.249127D+00 MO Center= 8.4D-02, 1.9D-01, 7.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.427182 5 C s 281 6.952137 11 C s 97 -6.191111 4 C s 194 -5.598511 8 C s 99 -4.608721 4 C py 253 4.321059 10 C px 223 4.287349 9 C s 426 4.307343 16 N s 310 -4.128337 12 N s 132 3.423326 5 C py Vector 233 Occ=0.000000D+00 E= 1.257968D+00 MO Center= -6.7D-01, -4.2D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.677996 8 C s 43 -6.973381 2 N s 14 6.926096 1 O s 281 -6.392248 11 C s 97 6.309301 4 C s 126 -5.340053 5 C s 310 5.143298 12 N s 252 -5.102549 10 C s 314 4.828659 12 N s 372 -4.806260 14 O s Vector 234 Occ=0.000000D+00 E= 1.260559D+00 MO Center= 2.2D-01, 2.0D-01, -6.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.374665 9 C s 194 -12.154600 8 C s 169 -7.337202 7 C s 97 -5.745521 4 C s 126 5.671722 5 C s 310 -5.455573 12 N s 253 5.412932 10 C px 459 -5.302303 17 O s 372 -5.070367 14 O s 165 -5.025229 7 C s Vector 235 Occ=0.000000D+00 E= 1.265058D+00 MO Center= 7.7D-01, -8.8D-03, 9.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.222595 8 C s 372 -7.849552 14 O s 314 7.704018 12 N s 43 -6.898737 2 N s 223 -6.029334 9 C s 72 4.934208 3 O s 310 4.841831 12 N s 426 -3.922600 16 N s 224 3.710076 9 C px 257 -3.475643 10 C px Vector 236 Occ=0.000000D+00 E= 1.269576D+00 MO Center= -6.3D-01, 5.6D-01, 6.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -8.779321 18 O s 72 8.465860 3 O s 431 -6.273558 16 N px 223 5.968739 9 C s 44 5.929386 2 N px 169 -5.749775 7 C s 343 -5.019461 13 O s 316 4.899831 12 N py 430 4.846196 16 N s 14 -4.804534 1 O s Vector 237 Occ=0.000000D+00 E= 1.283293D+00 MO Center= -3.7D-01, -6.7D-01, -3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 8.064007 10 C s 430 7.148881 16 N s 223 -6.658116 9 C s 169 6.620068 7 C s 97 -6.178187 4 C s 488 -5.700013 18 O s 195 5.531438 8 C px 130 -5.360238 5 C s 426 5.194234 16 N s 199 5.132870 8 C px Vector 238 Occ=0.000000D+00 E= 1.288425D+00 MO Center= -4.6D-01, -5.9D-01, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.806450 2 N s 459 7.999429 17 O s 14 -7.937861 1 O s 39 7.907244 2 N s 126 -7.095702 5 C s 488 -7.035278 18 O s 372 -6.823479 14 O s 169 6.644259 7 C s 99 6.282610 4 C py 281 -6.285765 11 C s Vector 239 Occ=0.000000D+00 E= 1.290841D+00 MO Center= -5.4D-02, -3.7D-01, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.042771 5 C s 314 6.849573 12 N s 459 6.818523 17 O s 372 -6.640228 14 O s 43 -5.909077 2 N s 97 -5.129738 4 C s 194 -4.998388 8 C s 252 4.935074 10 C s 432 -4.959685 16 N py 131 -4.400927 5 C px Vector 240 Occ=0.000000D+00 E= 1.299078D+00 MO Center= -1.6D-01, -2.4D-01, -8.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.332149 12 N s 169 9.412089 7 C s 72 8.244757 3 O s 343 -7.960450 13 O s 97 6.695736 4 C s 281 -6.345526 11 C s 488 5.732550 18 O s 44 5.569547 2 N px 14 -5.319944 1 O s 310 5.190789 12 N s Vector 241 Occ=0.000000D+00 E= 1.302654D+00 MO Center= -5.9D-01, -6.8D-01, -6.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.946555 5 C s 165 -9.551432 7 C s 169 -8.449915 7 C s 314 -6.568055 12 N s 43 6.271734 2 N s 343 5.961915 13 O s 133 -4.265258 5 C pz 257 3.919545 10 C px 130 3.896524 5 C s 103 3.639818 4 C py Vector 242 Occ=0.000000D+00 E= 1.311977D+00 MO Center= 1.9D-01, 3.7D-01, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.421717 8 C s 281 -9.341823 11 C s 343 8.146526 13 O s 223 -7.586608 9 C s 252 6.101075 10 C s 314 -4.713368 12 N s 283 -4.401251 11 C py 316 -4.414953 12 N py 195 4.256698 8 C px 224 3.805819 9 C px Vector 243 Occ=0.000000D+00 E= 1.318007D+00 MO Center= -1.1D+00, 6.5D-01, -2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.382671 17 O s 488 -7.985048 18 O s 223 -7.609424 9 C s 126 -7.212631 5 C s 430 -6.398548 16 N s 314 6.321946 12 N s 194 5.430495 8 C s 397 5.117403 15 O s 97 4.995361 4 C s 254 4.794737 10 C py Vector 244 Occ=0.000000D+00 E= 1.334239D+00 MO Center= 1.2D-01, 2.1D-01, -5.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 21.232161 11 C s 169 12.890091 7 C s 252 -8.528060 10 C s 72 7.652628 3 O s 343 7.566542 13 O s 314 -7.039695 12 N s 430 6.972262 16 N s 133 6.852543 5 C pz 223 -6.783259 9 C s 253 6.181399 10 C px Vector 245 Occ=0.000000D+00 E= 1.339052D+00 MO Center= 3.2D-01, 5.1D-02, 8.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 20.367693 4 C s 254 13.347313 10 C py 282 10.255521 11 C px 43 -10.059699 2 N s 224 -9.144446 9 C px 194 -8.522281 8 C s 223 -7.480839 9 C s 225 6.084571 9 C py 98 5.842622 4 C px 14 5.073577 1 O s Vector 246 Occ=0.000000D+00 E= 1.341008D+00 MO Center= -4.0D-01, -4.9D-01, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.165602 7 C s 43 10.411922 2 N s 14 -9.967420 1 O s 133 7.411187 5 C pz 252 -7.286433 10 C s 130 -6.167529 5 C s 314 5.933107 12 N s 223 5.713999 9 C s 72 4.799507 3 O s 343 -4.654741 13 O s Vector 247 Occ=0.000000D+00 E= 1.354403D+00 MO Center= 4.8D-02, 3.2D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 13.932441 16 N s 223 -12.229293 9 C s 488 -9.855306 18 O s 126 8.396530 5 C s 372 -7.301962 14 O s 252 -6.778764 10 C s 195 6.381200 8 C px 281 5.813415 11 C s 316 -5.775252 12 N py 455 5.545187 17 O s Vector 248 Occ=0.000000D+00 E= 1.356667D+00 MO Center= -6.2D-01, -1.3D+00, -3.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.257479 2 N s 126 -8.520782 5 C s 430 8.396577 16 N s 68 7.214764 3 O s 14 -6.954454 1 O s 372 -6.296065 14 O s 459 -5.997831 17 O s 103 5.765081 4 C py 314 5.235910 12 N s 281 -5.168649 11 C s Vector 249 Occ=0.000000D+00 E= 1.368577D+00 MO Center= 5.8D-01, 1.7D-01, 3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.560510 1 O s 430 7.784203 16 N s 459 -7.319181 17 O s 98 6.735619 4 C px 252 -6.676520 10 C s 282 6.612319 11 C px 126 6.536139 5 C s 372 -6.319845 14 O s 314 6.152530 12 N s 195 -5.346053 8 C px Vector 250 Occ=0.000000D+00 E= 1.376949D+00 MO Center= -4.5D-01, 1.4D+00, -1.6D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.844222 16 N s 459 -12.149812 17 O s 169 10.740486 7 C s 43 8.822768 2 N s 126 -7.371019 5 C s 484 7.038805 18 O s 432 6.833338 16 N py 200 -6.627228 8 C py 199 6.498316 8 C px 130 -5.899360 5 C s Vector 251 Occ=0.000000D+00 E= 1.378607D+00 MO Center= 3.5D-01, 9.4D-03, 2.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.990385 11 C s 314 -9.242182 12 N s 43 -8.522723 2 N s 343 8.501648 13 O s 72 7.786716 3 O s 98 -7.182888 4 C px 97 -6.679277 4 C s 225 5.982708 9 C py 257 5.398183 10 C px 252 5.207110 10 C s Vector 252 Occ=0.000000D+00 E= 1.386098D+00 MO Center= -1.9D-01, -7.1D-01, -1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.292691 4 C s 223 -10.081574 9 C s 281 -9.309797 11 C s 282 9.071695 11 C px 14 7.729001 1 O s 254 7.585455 10 C py 252 -7.313923 10 C s 430 -7.266338 16 N s 98 7.086844 4 C px 459 6.658699 17 O s Vector 253 Occ=0.000000D+00 E= 1.393749D+00 MO Center= 6.3D-01, 4.8D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.547154 12 N s 343 -11.248305 13 O s 223 -7.992968 9 C s 339 6.978390 13 O s 488 -6.979303 18 O s 257 -5.555599 10 C px 430 5.541411 16 N s 316 4.763230 12 N py 254 -4.577048 10 C py 281 -4.355623 11 C s Vector 254 Occ=0.000000D+00 E= 1.404273D+00 MO Center= 1.4D-02, 6.1D-01, -1.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.446651 7 C s 314 -13.068785 12 N s 372 12.244863 14 O s 97 12.145827 4 C s 194 11.992123 8 C s 281 -10.219106 11 C s 126 -8.566506 5 C s 252 8.196081 10 C s 257 7.081574 10 C px 133 7.036438 5 C pz Vector 255 Occ=0.000000D+00 E= 1.411282D+00 MO Center= -5.4D-01, 2.7D-01, -3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 10.011077 17 O s 225 -7.809934 9 C py 223 7.636183 9 C s 126 7.349927 5 C s 72 7.180692 3 O s 132 -7.049314 5 C py 14 -6.711018 1 O s 44 6.601161 2 N px 252 -6.577048 10 C s 281 5.496183 11 C s Vector 256 Occ=0.000000D+00 E= 1.422300D+00 MO Center= -5.3D-01, -3.1D-02, -3.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.628248 18 O s 223 9.361575 9 C s 43 -9.192321 2 N s 97 8.732608 4 C s 459 -8.340270 17 O s 431 7.856755 16 N px 169 -6.387789 7 C s 165 -6.335323 7 C s 372 6.157556 14 O s 316 5.852893 12 N py Vector 257 Occ=0.000000D+00 E= 1.428722D+00 MO Center= -4.2D-01, -2.8D-02, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -17.768972 4 C s 43 16.574378 2 N s 488 10.069081 18 O s 126 8.178496 5 C s 397 7.858014 15 O s 14 -7.802445 1 O s 430 -7.503729 16 N s 225 -6.208279 9 C py 103 5.563404 4 C py 431 5.585433 16 N px Vector 258 Occ=0.000000D+00 E= 1.433269D+00 MO Center= -4.0D-01, -1.4D-01, -3.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.005860 2 N s 459 10.622142 17 O s 72 -9.832967 3 O s 488 -7.104398 18 O s 431 -5.766766 16 N px 68 5.573266 3 O s 430 -5.308271 16 N s 44 -5.111645 2 N px 455 -4.710139 17 O s 223 4.656499 9 C s Vector 259 Occ=0.000000D+00 E= 1.437293D+00 MO Center= -3.5D-01, -6.8D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.111148 5 C s 194 -15.775789 8 C s 72 -11.536061 3 O s 314 -10.432215 12 N s 14 10.231317 1 O s 44 -8.881752 2 N px 257 6.839016 10 C px 97 -6.772233 4 C s 165 6.365501 7 C s 430 6.221161 16 N s Vector 260 Occ=0.000000D+00 E= 1.442608D+00 MO Center= -9.4D-01, -2.1D-01, -5.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 19.090653 16 N s 281 -11.385045 11 C s 488 -9.619831 18 O s 72 9.428584 3 O s 44 7.634212 2 N px 169 7.463313 7 C s 254 -6.218518 10 C py 194 -5.432162 8 C s 165 5.395777 7 C s 43 -5.330329 2 N s Vector 261 Occ=0.000000D+00 E= 1.449045D+00 MO Center= 3.5D-01, -9.4D-02, 5.8D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 11.366689 10 C py 281 8.366568 11 C s 194 -6.698367 8 C s 14 5.803112 1 O s 430 5.452017 16 N s 283 4.643743 11 C py 224 -3.992958 9 C px 72 -3.905692 3 O s 44 -3.528875 2 N px 397 3.454174 15 O s Vector 262 Occ=0.000000D+00 E= 1.454300D+00 MO Center= 5.8D-01, -1.5D-01, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 14.525745 14 O s 316 13.257149 12 N py 281 12.624321 11 C s 343 -11.527353 13 O s 223 -8.350096 9 C s 430 7.660654 16 N s 194 7.416732 8 C s 488 -7.033528 18 O s 368 -6.499269 14 O s 14 6.098705 1 O s Vector 263 Occ=0.000000D+00 E= 1.463510D+00 MO Center= -3.8D-01, -6.9D-02, -7.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.145423 7 C s 97 15.696411 4 C s 126 -14.231002 5 C s 194 13.746504 8 C s 165 11.466095 7 C s 130 -10.498754 5 C s 133 10.531113 5 C pz 314 10.308357 12 N s 372 -7.232906 14 O s 257 -6.591981 10 C px Vector 264 Occ=0.000000D+00 E= 1.476500D+00 MO Center= 7.3D-01, 6.5D-02, 4.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 -12.289884 12 N py 194 12.205072 8 C s 343 11.851696 13 O s 430 -10.939482 16 N s 254 -8.906361 10 C py 223 8.313558 9 C s 372 -7.921971 14 O s 165 -7.403545 7 C s 72 -7.093747 3 O s 286 -6.906248 11 C px Vector 265 Occ=0.000000D+00 E= 1.486899D+00 MO Center= 1.6D-02, -4.7D-01, -3.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.881071 4 C s 281 -11.343098 11 C s 126 -10.293453 5 C s 194 9.675733 8 C s 169 -8.815666 7 C s 165 -7.103661 7 C s 223 -7.001614 9 C s 314 6.649698 12 N s 282 6.604720 11 C px 195 5.951234 8 C px Vector 266 Occ=0.000000D+00 E= 1.492916D+00 MO Center= 2.7D-01, 2.4D-01, 4.3D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.618496 9 C s 194 -7.042064 8 C s 97 -6.959240 4 C s 165 6.102865 7 C s 252 -5.249537 10 C s 372 -5.062726 14 O s 225 -4.958264 9 C py 397 4.558858 15 O s 368 4.340126 14 O s 430 4.224279 16 N s Vector 267 Occ=0.000000D+00 E= 1.496507D+00 MO Center= -3.2D-01, 1.2D-01, -7.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.240484 5 C s 223 6.724728 9 C s 254 -6.570167 10 C py 169 -6.088501 7 C s 281 -6.001489 11 C s 97 -5.703409 4 C s 224 4.551610 9 C px 196 4.438000 8 C py 426 -4.360359 16 N s 133 -4.130163 5 C pz Vector 268 Occ=0.000000D+00 E= 1.506816D+00 MO Center= -1.5D-01, -8.0D-01, -3.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.349102 5 C s 282 12.265553 11 C px 98 12.106146 4 C px 254 9.748424 10 C py 223 -9.201566 9 C s 281 -8.299637 11 C s 97 8.074570 4 C s 14 -6.707140 1 O s 10 6.663520 1 O s 100 6.302168 4 C pz Vector 269 Occ=0.000000D+00 E= 1.510627D+00 MO Center= -2.1D-01, 1.8D-01, -2.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 19.172540 10 C s 97 18.311297 4 C s 126 -17.960604 5 C s 281 -11.126525 11 C s 430 9.364356 16 N s 127 -7.940321 5 C px 459 -7.436192 17 O s 223 -7.049825 9 C s 225 6.459999 9 C py 253 -6.158616 10 C px Vector 270 Occ=0.000000D+00 E= 1.516740D+00 MO Center= 1.1D-01, -9.2D-01, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -11.188378 7 C s 72 10.907060 3 O s 43 -9.448242 2 N s 44 9.488548 2 N px 102 -8.591165 4 C px 126 8.275363 5 C s 165 -8.290219 7 C s 343 -7.918203 13 O s 316 7.493252 12 N py 254 7.117464 10 C py Vector 271 Occ=0.000000D+00 E= 1.526400D+00 MO Center= -1.6D-01, -4.7D-02, -8.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.094397 7 C s 430 8.667440 16 N s 459 -8.358804 17 O s 14 -5.978591 1 O s 43 5.484420 2 N s 432 5.301429 16 N py 194 -5.035327 8 C s 165 4.998919 7 C s 130 -4.640670 5 C s 200 -4.643171 8 C py Vector 272 Occ=0.000000D+00 E= 1.535020D+00 MO Center= -1.3D-01, 1.4D+00, 1.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 27.451006 9 C s 252 -19.554225 10 C s 281 11.128379 11 C s 194 -9.105696 8 C s 546 9.025684 23 H s 401 -7.903674 15 O s 488 -7.713909 18 O s 253 7.459563 10 C px 195 -7.205336 8 C px 455 -5.882318 17 O s Vector 273 Occ=0.000000D+00 E= 1.544000D+00 MO Center= -5.6D-01, 2.0D-01, -7.8D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 20.346342 5 C s 195 9.403867 8 C px 224 7.554042 9 C px 98 7.185091 4 C px 99 -6.633438 4 C py 14 -6.078125 1 O s 43 6.095038 2 N s 281 -6.098420 11 C s 223 -6.058248 9 C s 197 5.364031 8 C pz Vector 274 Occ=0.000000D+00 E= 1.548095D+00 MO Center= -1.2D-01, -2.3D-01, 3.5D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 22.574521 10 C s 281 -17.631009 11 C s 126 -17.252333 5 C s 97 16.407613 4 C s 283 -7.254450 11 C py 169 6.957438 7 C s 98 6.836161 4 C px 196 -6.509343 8 C py 195 -6.101253 8 C px 484 5.812484 18 O s Vector 275 Occ=0.000000D+00 E= 1.584850D+00 MO Center= -4.1D-01, 4.8D-01, -2.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -16.270141 9 C s 126 15.042452 5 C s 97 -12.994084 4 C s 194 11.262974 8 C s 281 10.046963 11 C s 99 -8.219641 4 C py 430 -7.232422 16 N s 195 5.878872 8 C px 283 5.435785 11 C py 129 4.856473 5 C pz Vector 276 Occ=0.000000D+00 E= 1.591095D+00 MO Center= -2.4D-01, -3.0D-01, -4.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -15.376580 11 C s 97 15.017586 4 C s 194 10.762762 8 C s 223 -10.687429 9 C s 252 7.783726 10 C s 98 6.422078 4 C px 282 6.083574 11 C px 195 4.812306 8 C px 224 4.503288 9 C px 165 -4.318068 7 C s Vector 277 Occ=0.000000D+00 E= 1.593287D+00 MO Center= 2.8D-01, -1.9D-01, 1.7D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 24.362651 11 C s 252 -17.456056 10 C s 165 -10.441664 7 C s 254 9.226008 10 C py 283 7.529297 11 C py 169 -7.153764 7 C s 430 -6.668019 16 N s 97 -6.079502 4 C s 194 5.553881 8 C s 129 -4.857148 5 C pz Vector 278 Occ=0.000000D+00 E= 1.602379D+00 MO Center= -4.7D-01, 1.8D-01, -3.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 25.330835 9 C s 126 23.966305 5 C s 194 -22.071003 8 C s 252 -20.243827 10 C s 169 -13.152856 7 C s 225 -10.942077 9 C py 43 -9.386022 2 N s 196 7.738357 8 C py 130 7.032455 5 C s 397 6.902667 15 O s Vector 279 Occ=0.000000D+00 E= 1.612105D+00 MO Center= 1.2D-01, 5.1D-01, 6.9D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 16.191849 8 C s 223 -16.211579 9 C s 126 -12.036487 5 C s 252 8.788564 10 C s 165 -7.873234 7 C s 169 -7.476550 7 C s 224 6.236171 9 C px 195 6.059350 8 C px 397 -5.751985 15 O s 225 5.575218 9 C py Vector 280 Occ=0.000000D+00 E= 1.620804D+00 MO Center= -6.3D-01, 5.5D-01, -6.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.223686 11 C s 169 -11.756362 7 C s 126 10.435215 5 C s 252 -9.051132 10 C s 97 -8.553074 4 C s 194 -8.587480 8 C s 130 7.574890 5 C s 133 -5.094316 5 C pz 99 -4.606187 4 C py 430 -4.397710 16 N s Vector 281 Occ=0.000000D+00 E= 1.625745D+00 MO Center= -7.2D-01, -6.1D-01, -5.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.696038 5 C s 223 -8.228747 9 C s 99 -7.625469 4 C py 283 6.201520 11 C py 254 6.093349 10 C py 252 -5.703765 10 C s 165 5.597939 7 C s 39 -5.315146 2 N s 129 4.876430 5 C pz 195 4.861469 8 C px Vector 282 Occ=0.000000D+00 E= 1.637246D+00 MO Center= -5.0D-01, -3.7D-01, -3.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.026498 5 C s 430 -6.253909 16 N s 196 5.868240 8 C py 426 -5.263811 16 N s 169 -5.045002 7 C s 225 -4.626599 9 C py 127 4.472116 5 C px 281 -4.483831 11 C s 130 4.281170 5 C s 165 -4.163437 7 C s Vector 283 Occ=0.000000D+00 E= 1.643825D+00 MO Center= -1.8D-01, -5.2D-01, -5.7D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.332940 5 C s 194 -13.216567 8 C s 223 10.664218 9 C s 252 -8.727012 10 C s 196 7.556409 8 C py 225 -5.857220 9 C py 426 -4.580192 16 N s 99 -4.400587 4 C py 169 4.382681 7 C s 397 4.347217 15 O s Vector 284 Occ=0.000000D+00 E= 1.659886D+00 MO Center= -7.7D-01, -1.4D-01, -5.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.960729 5 C s 281 10.768068 11 C s 252 -10.181169 10 C s 169 8.611365 7 C s 194 -6.330264 8 C s 196 5.871567 8 C py 165 5.274907 7 C s 130 -4.920105 5 C s 314 4.168782 12 N s 128 4.087796 5 C py Vector 285 Occ=0.000000D+00 E= 1.668373D+00 MO Center= 1.6D+00, 4.1D-02, 4.6D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.730505 5 C s 128 4.781356 5 C py 223 -3.996871 9 C s 97 3.815198 4 C s 43 -3.273582 2 N s 484 -3.251098 18 O s 196 3.221733 8 C py 195 3.077053 8 C px 455 2.853915 17 O s 98 -2.541282 4 C px Vector 286 Occ=0.000000D+00 E= 1.678181D+00 MO Center= 1.7D-01, 1.2D-01, -2.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.902520 4 C s 126 -7.180637 5 C s 43 -6.033344 2 N s 224 -5.793440 9 C px 195 -5.281213 8 C px 129 -5.084787 5 C pz 98 -4.897167 4 C px 430 -3.320572 16 N s 128 3.148676 5 C py 93 -3.056755 4 C s Vector 287 Occ=0.000000D+00 E= 1.684870D+00 MO Center= -3.1D-01, -9.9D-02, -3.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.819559 11 C s 223 -6.382762 9 C s 254 5.765551 10 C py 426 5.174853 16 N s 126 -4.999286 5 C s 165 -4.680129 7 C s 39 -4.601631 2 N s 430 4.580390 16 N s 252 4.526698 10 C s 196 -4.334392 8 C py Vector 288 Occ=0.000000D+00 E= 1.693855D+00 MO Center= -1.8D-01, 2.7D-01, -4.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.676438 5 C s 281 -8.044564 11 C s 165 -5.274913 7 C s 426 -4.992281 16 N s 122 -4.792616 5 C s 169 -4.732492 7 C s 310 4.314447 12 N s 196 4.110495 8 C py 145 -3.762676 5 C dzz 430 3.622509 16 N s Vector 289 Occ=0.000000D+00 E= 1.715442D+00 MO Center= -9.6D-01, -1.4D-01, -5.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.266326 8 C s 281 -8.701540 11 C s 97 7.413965 4 C s 126 6.801603 5 C s 426 -6.424829 16 N s 98 4.486592 4 C px 225 -4.483933 9 C py 252 4.383068 10 C s 43 -3.622180 2 N s 196 3.604505 8 C py Vector 290 Occ=0.000000D+00 E= 1.722670D+00 MO Center= -3.3D-01, -5.7D-01, -3.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.297119 9 C s 126 -8.980570 5 C s 281 8.550319 11 C s 225 -7.596553 9 C py 252 -7.611705 10 C s 426 -7.423078 16 N s 169 5.008063 7 C s 196 4.957050 8 C py 165 4.236985 7 C s 195 -4.188085 8 C px Vector 291 Occ=0.000000D+00 E= 1.727910D+00 MO Center= -1.7D-01, -1.0D+00, -1.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.873026 5 C s 194 -14.776475 8 C s 223 11.718914 9 C s 97 -9.530828 4 C s 281 8.557381 11 C s 39 8.185634 2 N s 252 -6.549594 10 C s 310 -5.592799 12 N s 253 5.070464 10 C px 224 -4.753403 9 C px Vector 292 Occ=0.000000D+00 E= 1.746787D+00 MO Center= 3.7D-01, -6.4D-01, -1.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.212362 9 C s 194 -9.403940 8 C s 310 -8.625091 12 N s 253 7.129145 10 C px 224 -6.590760 9 C px 126 -6.501701 5 C s 195 -5.676834 8 C px 225 -4.720334 9 C py 43 -4.537396 2 N s 397 4.232659 15 O s Vector 293 Occ=0.000000D+00 E= 1.762362D+00 MO Center= -9.8D-01, -5.6D-02, -6.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 13.649466 10 C s 223 -9.722738 9 C s 225 7.774068 9 C py 194 7.426539 8 C s 98 -7.226639 4 C px 283 -6.831815 11 C py 397 -6.116646 15 O s 253 -5.893632 10 C px 99 5.394694 4 C py 196 -5.039794 8 C py Vector 294 Occ=0.000000D+00 E= 1.776558D+00 MO Center= -7.8D-01, -6.4D-02, -7.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 -7.312361 9 C py 254 -7.340708 10 C py 196 6.910461 8 C py 126 5.847757 5 C s 224 5.365931 9 C px 282 -5.193896 11 C px 223 4.883288 9 C s 98 -4.300250 4 C px 194 -4.141745 8 C s 197 4.045913 8 C pz Vector 295 Occ=0.000000D+00 E= 1.792586D+00 MO Center= 1.3D-01, 9.6D-01, 1.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.195981 4 C s 196 8.030538 8 C py 169 -7.718242 7 C s 281 -7.723793 11 C s 427 -6.513705 16 N px 430 -5.323683 16 N s 484 -4.813640 18 O s 225 -4.381185 9 C py 165 -4.278313 7 C s 130 4.205940 5 C s Vector 296 Occ=0.000000D+00 E= 1.805260D+00 MO Center= -5.0D-01, 1.2D-01, -3.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 22.064195 5 C s 122 -7.123108 5 C s 140 -5.103441 5 C dxx 127 4.918500 5 C px 281 -4.609557 11 C s 224 4.437910 9 C px 39 -4.317418 2 N s 145 -3.986856 5 C dzz 196 3.887648 8 C py 165 -3.660321 7 C s Vector 297 Occ=0.000000D+00 E= 1.821239D+00 MO Center= 3.5D-01, -2.1D-01, -2.7D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.924715 11 C s 310 -7.227832 12 N s 224 -5.810699 9 C px 253 5.723911 10 C px 195 -5.566311 8 C px 126 4.831225 5 C s 196 -4.737690 8 C py 39 -4.558641 2 N s 223 4.559692 9 C s 99 -4.387985 4 C py Vector 298 Occ=0.000000D+00 E= 1.826478D+00 MO Center= 7.9D-01, -2.2D-01, 1.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.226784 10 C s 165 -3.498052 7 C s 131 -3.295734 5 C px 126 -2.978555 5 C s 97 2.911946 4 C s 98 -2.861524 4 C px 282 -2.338874 11 C px 254 -2.150095 10 C py 41 -2.040169 2 N py 546 2.020148 23 H s Vector 299 Occ=0.000000D+00 E= 1.846252D+00 MO Center= -3.4D-01, 3.0D-01, -1.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.403863 9 C s 426 -8.003877 16 N s 195 -6.068812 8 C px 97 -5.841968 4 C s 225 -4.804903 9 C py 196 4.375949 8 C py 310 -4.343238 12 N s 126 3.833902 5 C s 428 3.795284 16 N py 397 3.477100 15 O s Vector 300 Occ=0.000000D+00 E= 1.857486D+00 MO Center= -1.1D+00, -5.7D-02, -1.1D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 15.141347 7 C s 126 -12.752240 5 C s 161 -7.464414 7 C s 223 6.036260 9 C s 182 -5.485421 7 C dyy 179 -4.841667 7 C dxx 122 4.778056 5 C s 102 4.208538 4 C px 168 4.122970 7 C pz 143 3.949783 5 C dyy Vector 301 Occ=0.000000D+00 E= 1.868441D+00 MO Center= -6.6D-01, 1.1D-01, -2.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.411307 10 C s 126 5.846239 5 C s 223 -5.521534 9 C s 225 5.004774 9 C py 97 3.699604 4 C s 281 -3.362219 11 C s 122 -3.272456 5 C s 196 -3.063500 8 C py 397 -2.922316 15 O s 140 -2.763700 5 C dxx Vector 302 Occ=0.000000D+00 E= 1.894872D+00 MO Center= 3.7D-01, -3.5D-01, 2.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.692747 9 C s 126 6.518423 5 C s 281 5.502167 11 C s 253 5.207196 10 C px 426 -4.463463 16 N s 196 4.320604 8 C py 310 -4.318102 12 N s 195 -4.154068 8 C px 311 4.016813 12 N px 428 3.801921 16 N py Vector 303 Occ=0.000000D+00 E= 1.919520D+00 MO Center= -1.1D+00, -3.8D-01, -7.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.944986 5 C s 223 9.386227 9 C s 194 -8.582056 8 C s 281 7.892559 11 C s 252 -7.287944 10 C s 253 5.809098 10 C px 165 -5.732965 7 C s 97 -5.426633 4 C s 225 -4.342957 9 C py 161 3.920735 7 C s Vector 304 Occ=0.000000D+00 E= 1.951285D+00 MO Center= -1.5D-02, -1.3D+00, -1.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 12.226976 10 C px 310 -10.648680 12 N s 194 -10.524492 8 C s 223 10.285086 9 C s 126 8.778249 5 C s 39 7.909035 2 N s 97 -7.879671 4 C s 99 7.683196 4 C py 225 -7.217214 9 C py 252 -6.017228 10 C s Vector 305 Occ=0.000000D+00 E= 1.968029D+00 MO Center= 4.4D-01, -1.6D-01, 1.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.817258 5 C s 165 -4.589895 7 C s 310 -4.603196 12 N s 122 -4.202471 5 C s 97 -4.125249 4 C s 43 4.093975 2 N s 140 -4.003349 5 C dxx 430 3.822469 16 N s 39 -3.490781 2 N s 130 -3.361421 5 C s Vector 306 Occ=0.000000D+00 E= 1.981828D+00 MO Center= -2.0D-01, 5.6D-01, 4.0D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 10.965355 16 N s 196 -9.868043 8 C py 252 6.895706 10 C s 195 6.327395 8 C px 223 -6.254185 9 C s 428 -6.052226 16 N py 427 4.493148 16 N px 39 -4.267159 2 N s 225 4.198187 9 C py 281 -3.744458 11 C s Vector 307 Occ=0.000000D+00 E= 2.001651D+00 MO Center= 1.5D+00, -5.4D-01, 5.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.516259 9 C s 426 -6.030769 16 N s 254 -5.741372 10 C py 39 -5.546138 2 N s 312 5.348448 12 N py 310 -4.718204 12 N s 195 -4.605715 8 C px 368 3.877012 14 O s 41 -3.289448 2 N py 98 -3.118228 4 C px Vector 308 Occ=0.000000D+00 E= 2.023610D+00 MO Center= 1.7D-01, 2.3D-02, 7.0D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -11.034868 16 N s 281 10.229395 11 C s 310 -9.077604 12 N s 253 6.384619 10 C px 126 -5.512155 5 C s 98 -4.286113 4 C px 196 4.289253 8 C py 430 3.907950 16 N s 225 -3.806209 9 C py 128 3.766709 5 C py Vector 309 Occ=0.000000D+00 E= 2.031771D+00 MO Center= 5.2D-01, -9.3D-01, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.523826 2 N s 281 -9.064271 11 C s 426 -8.494753 16 N s 223 8.420740 9 C s 254 -7.399272 10 C py 310 5.869250 12 N s 126 5.767495 5 C s 43 -5.357721 2 N s 225 -5.312509 9 C py 196 5.010203 8 C py Vector 310 Occ=0.000000D+00 E= 2.048767D+00 MO Center= -9.5D-01, -7.9D-01, -2.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.367741 2 N s 426 -8.755950 16 N s 281 8.130861 11 C s 98 -6.107964 4 C px 196 5.284596 8 C py 99 5.188937 4 C py 97 -4.998267 4 C s 282 -4.866209 11 C px 43 -4.686290 2 N s 40 4.174551 2 N px Vector 311 Occ=0.000000D+00 E= 2.056967D+00 MO Center= 2.1D-01, -3.3D-01, 1.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 14.914558 12 N s 39 -12.173569 2 N s 426 -10.383587 16 N s 253 -5.883758 10 C px 97 5.820937 4 C s 195 -5.254044 8 C px 43 4.906802 2 N s 428 4.388525 16 N py 311 -3.978436 12 N px 98 -3.832323 4 C px Vector 312 Occ=0.000000D+00 E= 2.065187D+00 MO Center= -2.0D-01, -1.5D-02, 1.8D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.189581 9 C s 39 12.746981 2 N s 195 -10.135956 8 C px 43 -6.579032 2 N s 99 6.052848 4 C py 310 -6.001448 12 N s 254 -5.618050 10 C py 194 -4.786426 8 C s 224 -4.724855 9 C px 169 -4.107928 7 C s Vector 313 Occ=0.000000D+00 E= 2.083266D+00 MO Center= -1.3D+00, 7.6D-01, -3.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 13.941071 16 N s 194 -9.357244 8 C s 281 9.144563 11 C s 128 8.619562 5 C py 98 -8.450474 4 C px 430 -5.869968 16 N s 282 -5.222790 11 C px 310 -4.540886 12 N s 100 -4.149298 4 C pz 253 4.085984 10 C px Vector 314 Occ=0.000000D+00 E= 2.091680D+00 MO Center= 2.1D-01, 2.1D-01, 1.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.223846 11 C s 254 7.572321 10 C py 310 7.335691 12 N s 98 -6.792513 4 C px 39 -5.257101 2 N s 283 5.063448 11 C py 97 -4.828705 4 C s 196 -4.680258 8 C py 223 -4.272738 9 C s 99 -4.177283 4 C py Vector 315 Occ=0.000000D+00 E= 2.109718D+00 MO Center= 2.2D-02, 9.4D-01, 2.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.336131 11 C s 98 -5.798185 4 C px 169 -5.050053 7 C s 195 -4.936571 8 C px 254 4.713759 10 C py 224 -4.508346 9 C px 196 -3.940250 8 C py 126 -3.898301 5 C s 97 -3.602784 4 C s 253 3.484458 10 C px Vector 316 Occ=0.000000D+00 E= 2.118641D+00 MO Center= -4.3D-01, 1.1D+00, 5.7D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 7.506000 5 C py 401 5.489450 15 O s 546 -5.354666 23 H s 97 5.270784 4 C s 254 -4.905348 10 C py 225 -4.532721 9 C py 196 4.350797 8 C py 194 -4.183326 8 C s 99 3.391637 4 C py 281 -3.261100 11 C s Vector 317 Occ=0.000000D+00 E= 2.143864D+00 MO Center= 3.8D-01, 8.3D-01, 3.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.307843 12 N s 196 4.377526 8 C py 225 -3.937270 9 C py 252 -3.935959 10 C s 129 3.845763 5 C pz 314 -3.545961 12 N s 39 3.275237 2 N s 130 2.970783 5 C s 430 -2.856486 16 N s 97 -2.768959 4 C s Vector 318 Occ=0.000000D+00 E= 2.151804D+00 MO Center= -4.8D-01, 5.0D-01, -9.9D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.874510 5 C s 310 10.146204 12 N s 196 8.496773 8 C py 169 7.439497 7 C s 99 -6.532301 4 C py 281 -6.093936 11 C s 223 -5.311077 9 C s 127 5.183495 5 C px 253 -5.010861 10 C px 426 -4.946089 16 N s Vector 319 Occ=0.000000D+00 E= 2.180895D+00 MO Center= 9.8D-01, -1.2D+00, 3.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.364591 10 C s 169 -3.313595 7 C s 98 3.242954 4 C px 298 2.694779 11 C dyy 126 2.521855 5 C s 194 -2.341588 8 C s 112 2.241202 4 C dxy 295 -2.227435 11 C dxx 269 2.145854 10 C dyy 281 -2.115291 11 C s Vector 320 Occ=0.000000D+00 E= 2.215809D+00 MO Center= 7.2D-01, 1.0D+00, 4.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.198777 11 C s 98 -3.632682 4 C px 282 -3.137916 11 C px 97 -2.975101 4 C s 310 -2.965607 12 N s 253 2.579815 10 C px 223 2.494976 9 C s 39 -2.379919 2 N s 254 -2.150924 10 C py 252 -1.751521 10 C s Vector 321 Occ=0.000000D+00 E= 2.221064D+00 MO Center= -6.7D-01, -2.1D+00, -2.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.060086 9 C s 195 -4.161569 8 C px 281 -4.023830 11 C s 426 -3.625650 16 N s 194 -3.539517 8 C s 254 -3.050991 10 C py 196 2.830966 8 C py 112 -2.533383 4 C dxy 225 -2.349447 9 C py 39 2.280463 2 N s Vector 322 Occ=0.000000D+00 E= 2.272524D+00 MO Center= 3.2D-01, -5.0D-01, 1.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.050467 11 C s 97 -5.313734 4 C s 535 5.073506 22 H s 296 4.999340 11 C dxy 39 -4.277878 2 N s 283 3.447984 11 C py 252 -3.406523 10 C s 298 -3.339928 11 C dyy 254 3.181439 10 C py 112 3.035222 4 C dxy Vector 323 Occ=0.000000D+00 E= 2.316488D+00 MO Center= -5.0D-01, 1.2D+00, 1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 16.090280 16 N s 126 -7.319136 5 C s 196 -6.755816 8 C py 401 -5.272204 15 O s 225 4.803274 9 C py 535 4.210470 22 H s 422 -3.903298 16 N s 546 3.727670 23 H s 266 3.520021 10 C dxx 296 3.481214 11 C dxy Vector 324 Occ=0.000000D+00 E= 2.331553D+00 MO Center= 7.0D-02, 1.9D-01, 2.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.216231 2 N s 310 3.202363 12 N s 238 -3.162981 9 C dxy 43 -2.619692 2 N s 169 -2.235505 7 C s 266 2.239633 10 C dxx 225 2.021006 9 C py 209 -1.991200 8 C dxy 240 -1.881697 9 C dyy 130 1.855083 5 C s Vector 325 Occ=0.000000D+00 E= 2.349573D+00 MO Center= 2.3D-01, 1.8D-01, 2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 5.658234 16 N s 535 -4.313935 22 H s 39 -4.278301 2 N s 225 3.827093 9 C py 196 -3.671500 8 C py 298 3.191409 11 C dyy 43 -3.042804 2 N s 401 -3.056895 15 O s 296 -2.984369 11 C dxy 252 2.834826 10 C s Vector 326 Occ=0.000000D+00 E= 2.362485D+00 MO Center= 3.7D-01, 1.2D+00, 4.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.797126 2 N s 310 -2.043684 12 N s 169 1.843484 7 C s 238 -1.729087 9 C dxy 209 -1.485311 8 C dxy 328 -1.454481 12 N dyz 97 1.405863 4 C s 430 1.299226 16 N s 130 -1.182497 5 C s 194 1.063039 8 C s Vector 327 Occ=0.000000D+00 E= 2.378701D+00 MO Center= -5.2D-01, -1.6D+00, -1.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.108474 7 C s 535 3.125256 22 H s 426 2.754657 16 N s 133 2.665748 5 C pz 43 2.629381 2 N s 130 -2.537439 5 C s 296 2.510068 11 C dxy 298 -2.343934 11 C dyy 266 2.020430 10 C dxx 112 1.948123 4 C dxy Vector 328 Occ=0.000000D+00 E= 2.422679D+00 MO Center= 1.1D+00, -8.0D-02, 4.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.718957 12 N s 281 -3.725272 11 C s 327 -3.259926 12 N dyy 324 -3.199676 12 N dxx 306 -2.825799 12 N s 314 2.691403 12 N s 253 -2.655478 10 C px 426 -2.490485 16 N s 43 -2.363509 2 N s 266 2.201355 10 C dxx Vector 329 Occ=0.000000D+00 E= 2.438467D+00 MO Center= 5.0D-01, -3.3D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.821691 2 N s 223 4.075716 9 C s 126 -2.674356 5 C s 310 -2.643147 12 N s 194 -2.614284 8 C s 99 2.369344 4 C py 53 -2.134953 2 N dxx 195 -1.882493 8 C px 254 -1.771557 10 C py 430 1.778494 16 N s Vector 330 Occ=0.000000D+00 E= 2.477312D+00 MO Center= -3.9D-01, 1.4D+00, 2.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 4.059093 17 O s 126 3.513468 5 C s 209 -3.110456 8 C dxy 223 3.067714 9 C s 238 -2.923394 9 C dxy 440 -2.543476 16 N dxx 211 2.522610 8 C dyy 43 -2.506910 2 N s 310 -2.487629 12 N s 399 -2.430936 15 O py Vector 331 Occ=0.000000D+00 E= 2.512614D+00 MO Center= 7.8D-01, 1.3D+00, 6.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 14.132122 15 O s 426 -7.328527 16 N s 225 -7.189700 9 C py 310 -5.336901 12 N s 196 5.251654 8 C py 398 -4.936700 15 O px 252 -4.883642 10 C s 240 -4.071846 9 C dyy 545 -3.806643 23 H s 430 3.471857 16 N s Vector 332 Occ=0.000000D+00 E= 2.561876D+00 MO Center= -6.4D-01, 1.2D+00, 5.0D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.171307 5 C s 455 -4.924114 17 O s 296 4.134561 11 C dxy 99 -3.879724 4 C py 194 -3.840852 8 C s 112 3.184057 4 C dxy 283 3.196826 11 C py 39 -3.143607 2 N s 238 -3.126725 9 C dxy 484 -3.108033 18 O s Vector 333 Occ=0.000000D+00 E= 2.598386D+00 MO Center= 5.4D-01, 1.7D-01, 3.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.808885 15 O s 225 -3.663343 9 C py 219 -2.911018 9 C s 252 -2.905444 10 C s 310 -2.907540 12 N s 368 2.899484 14 O s 545 -2.788436 23 H s 267 -2.539796 10 C dxy 430 2.500176 16 N s 398 -2.463492 15 O px Vector 334 Occ=0.000000D+00 E= 2.617288D+00 MO Center= 4.1D-01, 1.3D+00, 4.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 6.548495 9 C py 194 5.276438 8 C s 397 -5.178961 15 O s 223 -4.990255 9 C s 401 -4.646462 15 O s 195 4.166163 8 C px 455 4.154882 17 O s 430 4.110541 16 N s 399 3.898126 15 O py 252 3.709765 10 C s Vector 335 Occ=0.000000D+00 E= 2.634639D+00 MO Center= 6.3D-01, 4.7D-01, 4.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.674213 16 N s 455 6.380139 17 O s 339 -4.940009 13 O s 310 4.699984 12 N s 426 -3.788497 16 N s 428 -3.590310 16 N py 10 -3.475737 1 O s 39 3.276992 2 N s 43 -3.212471 2 N s 195 3.194099 8 C px Vector 336 Occ=0.000000D+00 E= 2.643506D+00 MO Center= -8.9D-01, -9.7D-01, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.398225 2 N s 43 -5.947529 2 N s 68 -5.974135 3 O s 169 -5.404706 7 C s 10 -4.883806 1 O s 97 -3.642030 4 C s 69 -2.919474 3 O px 130 2.779674 5 C s 282 -2.477536 11 C px 126 2.363079 5 C s Vector 337 Occ=0.000000D+00 E= 2.657399D+00 MO Center= 7.4D-01, 5.2D-01, 5.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 5.548538 14 O s 455 3.987571 17 O s 310 -3.922889 12 N s 484 -3.880655 18 O s 314 3.533797 12 N s 428 -3.510418 16 N py 195 3.200180 8 C px 427 -3.139222 16 N px 10 -3.016096 1 O s 370 2.862959 14 O py Vector 338 Occ=0.000000D+00 E= 2.664998D+00 MO Center= 7.0D-01, 1.7D-01, 2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.572487 13 O s 312 -5.478367 12 N py 68 -4.899218 3 O s 484 3.998529 18 O s 368 -3.893672 14 O s 128 -3.647555 5 C py 426 -3.234408 16 N s 40 -3.108336 2 N px 39 3.036434 2 N s 132 -2.856157 5 C py Vector 339 Occ=0.000000D+00 E= 2.692168D+00 MO Center= -4.3D-01, 7.4D-01, 9.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.621959 9 C s 484 7.541361 18 O s 195 -7.022520 8 C px 426 -5.686897 16 N s 427 5.333375 16 N px 368 5.293025 14 O s 169 5.177086 7 C s 254 -5.045500 10 C py 312 4.932511 12 N py 455 -4.455326 17 O s Vector 340 Occ=0.000000D+00 E= 2.698024D+00 MO Center= -5.1D-02, -2.1D+00, -5.9D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -8.070849 11 C s 10 7.929015 1 O s 68 -7.130210 3 O s 40 -6.905041 2 N px 98 6.393218 4 C px 312 5.122320 12 N py 339 -4.468409 13 O s 41 4.371225 2 N py 368 4.283608 14 O s 126 4.231200 5 C s Vector 341 Occ=0.000000D+00 E= 2.720798D+00 MO Center= -6.3D-01, 5.9D-01, -1.8D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.805795 8 C s 430 -7.265593 16 N s 126 -5.017014 5 C s 484 -4.517665 18 O s 97 4.185719 4 C s 296 3.969604 11 C dxy 459 3.869884 17 O s 546 -3.531614 23 H s 281 -3.471132 11 C s 314 3.375371 12 N s Vector 342 Occ=0.000000D+00 E= 2.790175D+00 MO Center= -8.5D-02, 1.1D+00, 6.8D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 -5.134010 9 C dxy 223 -5.096304 9 C s 281 -4.979666 11 C s 97 4.807360 4 C s 314 4.208121 12 N s 209 -4.055225 8 C dxy 257 -3.808433 10 C px 195 3.117454 8 C px 252 3.107421 10 C s 372 -3.030067 14 O s Vector 343 Occ=0.000000D+00 E= 2.807035D+00 MO Center= -5.6D-01, -2.0D+00, -1.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.916567 2 N s 281 -5.339183 11 C s 39 4.225173 2 N s 430 -3.802529 16 N s 72 -3.512084 3 O s 14 -3.050575 1 O s 98 2.876234 4 C px 128 -2.743213 5 C py 283 -2.675857 11 C py 112 2.455634 4 C dxy Vector 344 Occ=0.000000D+00 E= 2.838246D+00 MO Center= 1.8D+00, 1.3D-01, 6.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.014860 12 N s 310 5.525265 12 N s 430 -4.200223 16 N s 223 -3.994235 9 C s 97 3.899438 4 C s 426 -3.872356 16 N s 253 -3.551865 10 C px 282 3.440772 11 C px 372 -3.389144 14 O s 43 -3.146700 2 N s Vector 345 Occ=0.000000D+00 E= 2.859025D+00 MO Center= 6.9D-01, 6.4D-02, 2.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.874659 9 C s 97 -4.844579 4 C s 267 -4.228373 10 C dxy 169 -4.073477 7 C s 310 -3.538786 12 N s 314 -3.548148 12 N s 194 -3.393830 8 C s 219 -3.341304 9 C s 39 3.186325 2 N s 430 -3.157628 16 N s Vector 346 Occ=0.000000D+00 E= 2.903166D+00 MO Center= -3.4D-01, -1.1D-01, -2.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.076972 7 C s 43 5.713269 2 N s 397 4.968326 15 O s 130 -4.925790 5 C s 102 4.112828 4 C px 133 4.091068 5 C pz 39 4.020476 2 N s 281 -3.951383 11 C s 72 -3.803235 3 O s 225 -3.774675 9 C py Vector 347 Occ=0.000000D+00 E= 2.933148D+00 MO Center= -7.5D-01, 8.8D-01, -5.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.235815 5 C s 169 5.418495 7 C s 426 5.011081 16 N s 397 -4.427383 15 O s 430 3.758327 16 N s 133 3.385032 5 C pz 130 -3.116063 5 C s 223 -2.598929 9 C s 488 -2.608618 18 O s 545 2.568650 23 H s Vector 348 Occ=0.000000D+00 E= 2.951749D+00 MO Center= 9.3D-03, 2.2D-02, -2.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.243599 5 C s 224 4.456602 9 C px 169 -4.307766 7 C s 430 -4.013354 16 N s 281 -3.656881 11 C s 397 3.544425 15 O s 195 3.494948 8 C px 199 -3.198451 8 C px 97 -2.846999 4 C s 196 2.789407 8 C py Vector 349 Occ=0.000000D+00 E= 2.980239D+00 MO Center= -2.9D-01, -2.2D-01, -7.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.989813 5 C s 281 -6.958005 11 C s 194 -5.771195 8 C s 98 5.608181 4 C px 196 4.959684 8 C py 169 -3.806437 7 C s 282 3.639244 11 C px 430 -3.387136 16 N s 130 3.010673 5 C s 197 2.904655 8 C pz Vector 350 Occ=0.000000D+00 E= 3.016310D+00 MO Center= 1.7D-01, 1.5D-01, -2.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.828391 5 C s 223 -4.188260 9 C s 98 3.706771 4 C px 43 -3.185224 2 N s 195 3.092780 8 C px 397 3.024429 15 O s 281 -2.484228 11 C s 282 2.424729 11 C px 97 -2.336527 4 C s 130 2.336159 5 C s Vector 351 Occ=0.000000D+00 E= 3.027858D+00 MO Center= 2.2D-02, -2.4D-01, -4.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.297860 4 C s 281 -6.257840 11 C s 126 -5.662402 5 C s 252 4.492537 10 C s 253 -3.269367 10 C px 430 3.281296 16 N s 132 -3.122369 5 C py 310 2.877604 12 N s 223 -2.565881 9 C s 283 -2.513829 11 C py Vector 352 Occ=0.000000D+00 E= 3.041819D+00 MO Center= -2.8D-01, 1.1D+00, -6.5D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.822188 9 C s 546 -4.436658 23 H s 430 3.848040 16 N s 545 2.540778 23 H s 128 2.221107 5 C py 254 -2.178649 10 C py 99 2.138776 4 C py 310 -1.934619 12 N s 455 -1.866229 17 O s 488 -1.830840 18 O s Vector 353 Occ=0.000000D+00 E= 3.050581D+00 MO Center= 4.9D-02, 6.8D-01, 8.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.922781 11 C s 546 3.946196 23 H s 132 -3.257737 5 C py 283 3.181583 11 C py 254 3.063763 10 C py 39 -2.644085 2 N s 223 -2.413901 9 C s 432 -2.333298 16 N py 224 -2.316616 9 C px 98 -2.304012 4 C px Vector 354 Occ=0.000000D+00 E= 3.073641D+00 MO Center= -4.4D-01, 8.0D-03, -1.2D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.904223 7 C s 126 -7.123348 5 C s 194 5.334162 8 C s 281 5.117349 11 C s 130 -4.327318 5 C s 98 -3.751265 4 C px 43 3.489778 2 N s 515 3.399463 20 H s 430 3.175181 16 N s 133 3.121603 5 C pz Vector 355 Occ=0.000000D+00 E= 3.141573D+00 MO Center= -1.2D-01, 1.9D-01, -1.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.029709 9 C s 281 4.261014 11 C s 252 -3.430044 10 C s 14 -3.247153 1 O s 97 -2.864959 4 C s 147 2.812427 6 H s 253 2.663439 10 C px 286 2.521754 11 C px 44 2.334885 2 N px 126 -2.222333 5 C s Vector 356 Occ=0.000000D+00 E= 3.162027D+00 MO Center= -2.4D-01, -3.0D-01, -3.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.004748 4 C s 281 -3.670526 11 C s 194 3.186091 8 C s 372 3.048132 14 O s 316 2.697329 12 N py 535 -2.480039 22 H s 147 -2.356858 6 H s 310 2.292431 12 N s 277 2.060382 11 C s 253 -2.043638 10 C px Vector 357 Occ=0.000000D+00 E= 3.185666D+00 MO Center= 6.6D-02, -1.1D-01, -1.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.036509 11 C s 316 -2.163747 12 N py 254 2.086024 10 C py 126 -1.905468 5 C s 252 -1.766308 10 C s 343 1.760716 13 O s 283 1.731045 11 C py 372 -1.626959 14 O s 515 -1.564055 20 H s 224 -1.547385 9 C px Vector 358 Occ=0.000000D+00 E= 3.210023D+00 MO Center= -4.4D-01, -1.3D-01, -4.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.056073 5 C s 97 -8.451012 4 C s 194 -7.373667 8 C s 252 -6.784484 10 C s 281 6.497632 11 C s 223 4.089710 9 C s 283 4.028220 11 C py 165 3.591882 7 C s 14 -3.499147 1 O s 99 -3.510051 4 C py Vector 359 Occ=0.000000D+00 E= 3.293349D+00 MO Center= -9.4D-01, -9.2D-03, -1.0D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.443084 11 C s 430 -4.180415 16 N s 147 -3.170224 6 H s 252 -3.149334 10 C s 455 -2.870255 17 O s 223 2.743606 9 C s 165 -2.617011 7 C s 127 -2.520479 5 C px 169 -2.531303 7 C s 199 -2.464617 8 C px Vector 360 Occ=0.000000D+00 E= 3.304683D+00 MO Center= -7.0D-01, 3.9D-01, -9.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.169721 16 N s 126 6.074694 5 C s 455 3.681435 17 O s 459 -3.548299 17 O s 488 -3.197817 18 O s 200 -3.118963 8 C py 165 -2.596729 7 C s 426 -2.396621 16 N s 196 2.362448 8 C py 97 -2.268411 4 C s Vector 361 Occ=0.000000D+00 E= 3.306730D+00 MO Center= -3.0D-01, -6.2D-01, -5.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.179146 2 N s 126 5.756008 5 C s 165 -4.090118 7 C s 72 -4.056881 3 O s 10 3.102422 1 O s 397 2.709078 15 O s 314 2.471001 12 N s 14 -2.432131 1 O s 287 -2.324513 11 C py 515 2.320575 20 H s Vector 362 Occ=0.000000D+00 E= 3.339897D+00 MO Center= -4.9D-01, 7.6D-01, -4.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.098950 16 N s 343 6.103069 13 O s 455 6.084169 17 O s 459 -5.997452 17 O s 126 4.997345 5 C s 314 -4.000842 12 N s 339 -3.525907 13 O s 316 -3.465189 12 N py 14 -2.965274 1 O s 43 2.488515 2 N s Vector 363 Occ=0.000000D+00 E= 3.343042D+00 MO Center= 4.1D-01, -8.5D-01, -1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.951255 2 N s 314 -8.469235 12 N s 14 -6.585068 1 O s 10 6.069157 1 O s 343 5.323443 13 O s 339 -4.447909 13 O s 368 -3.767271 14 O s 372 3.632767 14 O s 72 -3.017969 3 O s 257 2.863912 10 C px Vector 364 Occ=0.000000D+00 E= 3.373298D+00 MO Center= -2.8D-01, 1.8D-01, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.625551 3 O s 459 7.221560 17 O s 455 -6.536927 17 O s 68 -6.162136 3 O s 343 6.160191 13 O s 314 -5.712491 12 N s 430 -5.513828 16 N s 339 -4.869419 13 O s 43 -4.061516 2 N s 44 3.498959 2 N px Vector 365 Occ=0.000000D+00 E= 3.389846D+00 MO Center= -2.5D-01, -9.9D-01, -1.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.949869 1 O s 72 -8.690940 3 O s 44 -6.204121 2 N px 488 -6.148743 18 O s 10 -5.938355 1 O s 459 5.898613 17 O s 68 5.591465 3 O s 126 4.932192 5 C s 169 -4.842838 7 C s 45 4.047093 2 N py Vector 366 Occ=0.000000D+00 E= 3.394732D+00 MO Center= -1.1D+00, 3.0D-01, -3.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.272177 18 O s 72 -8.908364 3 O s 484 -8.339768 18 O s 68 6.932167 3 O s 430 -6.507292 16 N s 43 5.191466 2 N s 44 -5.196765 2 N px 431 4.994610 16 N px 397 -4.871052 15 O s 14 4.627159 1 O s Vector 367 Occ=0.000000D+00 E= 3.401045D+00 MO Center= 1.3D+00, 2.8D-01, 5.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 12.189324 13 O s 372 -9.787198 14 O s 316 -9.312399 12 N py 339 -8.966509 13 O s 488 8.233635 18 O s 368 6.461221 14 O s 14 6.321118 1 O s 459 -5.928898 17 O s 484 -5.922926 18 O s 10 -4.973332 1 O s Vector 368 Occ=0.000000D+00 E= 3.410294D+00 MO Center= 6.7D-01, -4.5D-01, 2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.361680 5 C s 372 9.047420 14 O s 368 -7.932457 14 O s 314 -7.262370 12 N s 484 -6.252341 18 O s 488 5.754968 18 O s 72 5.713814 3 O s 281 5.233450 11 C s 316 4.360751 12 N py 196 4.281257 8 C py Vector 369 Occ=0.000000D+00 E= 3.418077D+00 MO Center= -1.8D-01, -3.3D-01, -1.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.815846 17 O s 455 -5.801104 17 O s 430 -5.715322 16 N s 343 5.249358 13 O s 316 -4.955764 12 N py 372 -4.975678 14 O s 72 -4.919004 3 O s 68 4.130809 3 O s 488 -4.101094 18 O s 169 -4.044487 7 C s Vector 370 Occ=0.000000D+00 E= 3.440837D+00 MO Center= 2.7D-01, 4.8D-01, 5.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.420502 9 C s 343 3.995036 13 O s 314 -3.850327 12 N s 397 3.650579 15 O s 459 3.496143 17 O s 225 -3.330342 9 C py 339 -3.226021 13 O s 196 2.890287 8 C py 426 -2.800594 16 N s 126 -2.700262 5 C s Vector 371 Occ=0.000000D+00 E= 3.445090D+00 MO Center= 2.3D-01, -8.4D-01, 7.7D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.373060 1 O s 281 6.102264 11 C s 43 -5.912356 2 N s 10 -5.789791 1 O s 372 5.783070 14 O s 314 -4.888381 12 N s 103 -3.947063 4 C py 97 -3.603196 4 C s 368 -3.601130 14 O s 316 3.367203 12 N py Vector 372 Occ=0.000000D+00 E= 3.470665D+00 MO Center= 2.7D-01, 3.0D-01, 9.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 10.033081 15 O s 194 -8.066283 8 C s 281 5.515829 11 C s 225 -5.384636 9 C py 252 -5.386000 10 C s 430 4.780727 16 N s 223 4.697106 9 C s 43 -4.163134 2 N s 196 3.994258 8 C py 459 -3.977850 17 O s Vector 373 Occ=0.000000D+00 E= 3.483138D+00 MO Center= 6.6D-01, -5.7D-02, 1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.800671 5 C s 314 5.419376 12 N s 252 -5.067106 10 C s 459 -4.590909 17 O s 343 -4.451937 13 O s 196 4.379280 8 C py 194 -3.910274 8 C s 397 3.808182 15 O s 455 3.641305 17 O s 484 -3.456256 18 O s Vector 374 Occ=0.000000D+00 E= 3.504580D+00 MO Center= -2.9D-01, -4.3D-01, -4.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.977572 4 C s 281 -6.486364 11 C s 252 5.807353 10 C s 283 -4.744283 11 C py 430 -4.710056 16 N s 99 4.480122 4 C py 254 -3.465364 10 C py 43 -3.414310 2 N s 397 -2.982929 15 O s 253 -2.886574 10 C px Vector 375 Occ=0.000000D+00 E= 3.510416D+00 MO Center= -1.4D-01, 7.0D-02, -1.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.468245 16 N s 372 3.936189 14 O s 43 -3.882137 2 N s 488 -3.564255 18 O s 397 -3.501149 15 O s 14 3.371435 1 O s 223 -3.322132 9 C s 195 3.233307 8 C px 200 -3.145488 8 C py 224 2.959962 9 C px Vector 376 Occ=0.000000D+00 E= 3.539120D+00 MO Center= -1.7D-01, -1.0D-02, -3.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.289910 5 C s 165 -8.264229 7 C s 169 -7.998320 7 C s 281 -6.406129 11 C s 223 -4.173350 9 C s 130 3.972703 5 C s 133 -2.956108 5 C pz 168 -2.760348 7 C pz 430 -2.495613 16 N s 194 2.440148 8 C s Vector 377 Occ=0.000000D+00 E= 3.563559D+00 MO Center= -4.1D-01, 1.9D-02, -3.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.282271 2 N s 169 5.781508 7 C s 281 -5.622083 11 C s 126 -5.496506 5 C s 165 4.775094 7 C s 223 3.772980 9 C s 130 -3.017599 5 C s 283 -2.889258 11 C py 314 2.753793 12 N s 102 2.650970 4 C px Vector 378 Occ=0.000000D+00 E= 3.584786D+00 MO Center= -1.6D-01, 8.8D-02, -4.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -6.449634 7 C s 126 6.124840 5 C s 165 -5.541561 7 C s 194 -4.947671 8 C s 223 4.657145 9 C s 397 3.780166 15 O s 97 -3.254317 4 C s 225 -3.227206 9 C py 253 2.847898 10 C px 314 -2.760339 12 N s Vector 379 Occ=0.000000D+00 E= 3.607179D+00 MO Center= -3.1D-02, -3.2D-01, -1.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.013879 5 C s 252 -11.151765 10 C s 97 -7.875029 4 C s 169 -6.704513 7 C s 281 5.513247 11 C s 253 4.895854 10 C px 225 -4.850747 9 C py 283 4.727468 11 C py 430 -4.336480 16 N s 196 3.984489 8 C py Vector 380 Occ=0.000000D+00 E= 3.630160D+00 MO Center= 1.1D-01, -2.0D-01, -2.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.929075 5 C s 252 -5.748688 10 C s 169 -4.937625 7 C s 430 -3.886345 16 N s 196 3.602939 8 C py 43 -3.419458 2 N s 314 3.157725 12 N s 127 2.731839 5 C px 130 2.573027 5 C s 99 -2.456877 4 C py Vector 381 Occ=0.000000D+00 E= 3.642419D+00 MO Center= 2.0D-01, -4.0D-02, -1.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -3.539773 8 C s 128 3.304194 5 C py 430 2.558078 16 N s 97 2.524672 4 C s 126 -2.465791 5 C s 99 2.084925 4 C py 98 -1.941528 4 C px 252 1.818292 10 C s 459 -1.488327 17 O s 127 -1.432728 5 C px Vector 382 Occ=0.000000D+00 E= 3.663195D+00 MO Center= 4.0D-02, 3.1D-01, -1.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.710342 9 C s 97 -4.283915 4 C s 314 -4.142556 12 N s 127 3.878610 5 C px 195 -3.135458 8 C px 257 2.560100 10 C px 169 2.515387 7 C s 147 2.502409 6 H s 39 -2.453376 2 N s 430 -2.461485 16 N s Vector 383 Occ=0.000000D+00 E= 3.670985D+00 MO Center= -1.3D-01, 3.3D-01, -1.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.227427 12 N s 281 3.007429 11 C s 426 -2.725738 16 N s 97 -2.645152 4 C s 430 2.653340 16 N s 98 -2.495712 4 C px 397 -2.402302 15 O s 194 -2.337863 8 C s 126 2.152426 5 C s 127 2.033460 5 C px Vector 384 Occ=0.000000D+00 E= 3.677890D+00 MO Center= 1.4D-01, 1.7D-02, -1.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.301065 7 C s 97 -4.513458 4 C s 169 3.964975 7 C s 129 2.774458 5 C pz 43 2.737828 2 N s 195 2.285559 8 C px 14 -2.205283 1 O s 168 2.144589 7 C pz 99 -2.010823 4 C py 10 1.980987 1 O s Vector 385 Occ=0.000000D+00 E= 3.697904D+00 MO Center= -3.5D-02, -3.1D-01, -2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -6.287805 10 C s 126 5.770353 5 C s 165 5.042750 7 C s 281 4.477212 11 C s 169 3.474101 7 C s 129 3.447971 5 C pz 194 -3.273174 8 C s 14 3.016856 1 O s 253 2.632710 10 C px 127 2.423532 5 C px Vector 386 Occ=0.000000D+00 E= 3.700846D+00 MO Center= -5.4D-01, -1.8D-01, -9.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 4.261405 7 C s 169 4.086888 7 C s 252 3.865014 10 C s 314 -3.820059 12 N s 39 3.177044 2 N s 126 -2.971041 5 C s 99 2.881696 4 C py 283 -2.668380 11 C py 43 2.594054 2 N s 254 -2.494487 10 C py Vector 387 Occ=0.000000D+00 E= 3.716093D+00 MO Center= 1.8D-01, 1.4D-01, -2.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.707891 10 C s 126 3.654318 5 C s 194 -2.983412 8 C s 225 -2.264724 9 C py 253 2.204481 10 C px 515 1.924385 20 H s 397 1.910451 15 O s 98 1.742207 4 C px 162 -1.656225 7 C px 147 -1.594252 6 H s Vector 388 Occ=0.000000D+00 E= 3.724089D+00 MO Center= -4.8D-01, -1.5D-01, -8.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.355739 4 C s 165 -3.615261 7 C s 426 -2.848740 16 N s 194 2.685805 8 C s 223 -2.598271 9 C s 430 -2.602098 16 N s 282 2.347521 11 C px 169 -2.330656 7 C s 129 -2.157906 5 C pz 195 -2.127930 8 C px Vector 389 Occ=0.000000D+00 E= 3.734506D+00 MO Center= 2.1D-03, -1.8D-01, -2.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -3.183978 9 C s 194 -2.971211 8 C s 127 2.928655 5 C px 430 2.828445 16 N s 169 2.490878 7 C s 254 2.470581 10 C py 147 2.319918 6 H s 282 2.125421 11 C px 126 2.038426 5 C s 252 2.047574 10 C s Vector 390 Occ=0.000000D+00 E= 3.778799D+00 MO Center= -4.2D-01, -1.1D-02, -5.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.346188 10 C s 254 -3.160271 10 C py 283 -2.949018 11 C py 314 -2.235993 12 N s 281 -2.166459 11 C s 282 -2.165456 11 C px 99 2.024461 4 C py 257 1.913561 10 C px 196 1.897024 8 C py 39 1.766448 2 N s Vector 391 Occ=0.000000D+00 E= 3.784943D+00 MO Center= -9.2D-01, -1.5D-02, -1.4D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 3.625259 5 C px 430 2.821383 16 N s 166 -2.721070 7 C px 43 2.557004 2 N s 488 -2.407043 18 O s 515 1.845467 20 H s 484 1.793761 18 O s 147 1.746866 6 H s 72 -1.692601 3 O s 148 1.672874 6 H s Vector 392 Occ=0.000000D+00 E= 3.795886D+00 MO Center= -6.4D-01, -3.1D-01, -1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 4.149837 5 C py 126 2.744880 5 C s 195 2.028579 8 C px 167 -2.005425 7 C py 180 1.947355 7 C dxy 196 1.844496 8 C py 223 -1.667559 9 C s 484 -1.661779 18 O s 43 -1.477927 2 N s 281 1.434641 11 C s Vector 393 Occ=0.000000D+00 E= 3.816446D+00 MO Center= -3.5D-01, 2.4D-01, -3.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 5.357307 8 C px 98 -4.185536 4 C px 281 3.830117 11 C s 224 3.417342 9 C px 194 3.327118 8 C s 223 -3.242736 9 C s 282 -3.125237 11 C px 97 -2.907890 4 C s 430 -2.902007 16 N s 197 2.731656 8 C pz Vector 394 Occ=0.000000D+00 E= 3.826795D+00 MO Center= -1.9D-01, -4.8D-01, -2.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.227624 9 C s 252 -6.050247 10 C s 194 -4.751319 8 C s 97 3.384985 4 C s 225 -3.388294 9 C py 196 3.094273 8 C py 397 3.072632 15 O s 253 2.921116 10 C px 128 2.461756 5 C py 195 -2.465099 8 C px Vector 395 Occ=0.000000D+00 E= 3.830817D+00 MO Center= -5.4D-01, 3.4D-02, -6.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 6.262862 5 C py 97 4.423943 4 C s 126 -3.750389 5 C s 98 -3.694212 4 C px 99 3.310311 4 C py 223 -3.233537 9 C s 430 3.026054 16 N s 196 2.976319 8 C py 194 -2.867982 8 C s 283 -2.871269 11 C py Vector 396 Occ=0.000000D+00 E= 3.861139D+00 MO Center= -3.7D-01, -3.6D-01, -3.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.574629 4 C s 126 -5.234122 5 C s 99 3.000626 4 C py 535 -2.906530 22 H s 129 -2.333796 5 C pz 128 2.219264 5 C py 525 2.144492 21 H s 147 1.996346 6 H s 277 1.903261 11 C s 225 1.891881 9 C py Vector 397 Occ=0.000000D+00 E= 3.883207D+00 MO Center= -3.3D-01, 6.8D-03, -6.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.708102 9 C s 194 -6.240956 8 C s 126 4.943895 5 C s 252 -4.432316 10 C s 281 -3.729746 11 C s 254 -3.111586 10 C py 225 -3.021269 9 C py 253 2.333633 10 C px 296 -2.310943 11 C dxy 505 -2.309265 19 H s Vector 398 Occ=0.000000D+00 E= 3.896960D+00 MO Center= -4.6D-01, -3.7D-01, -3.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.746232 5 C s 252 -5.854767 10 C s 194 -4.424669 8 C s 281 3.620513 11 C s 97 -2.951984 4 C s 196 2.734120 8 C py 223 2.733598 9 C s 225 -2.719051 9 C py 122 -2.315586 5 C s 430 -1.952672 16 N s Vector 399 Occ=0.000000D+00 E= 3.916118D+00 MO Center= -6.2D-01, 1.9D-01, -2.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.943136 7 C s 194 7.734644 8 C s 126 -6.368084 5 C s 223 -5.494780 9 C s 97 4.199559 4 C s 133 4.117545 5 C pz 130 -3.619654 5 C s 129 -2.784783 5 C pz 147 2.312224 6 H s 98 -2.255797 4 C px Vector 400 Occ=0.000000D+00 E= 3.923582D+00 MO Center= 1.1D-01, 3.7D-01, 3.9D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.123877 5 C s 97 -6.423475 4 C s 169 -5.881335 7 C s 194 -5.453435 8 C s 397 -4.141231 15 O s 130 3.153833 5 C s 225 3.088968 9 C py 133 -2.723048 5 C pz 99 -2.679942 4 C py 200 -2.496623 8 C py Vector 401 Occ=0.000000D+00 E= 3.941598D+00 MO Center= -5.5D-01, 2.5D-01, -8.6D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.167841 7 C s 195 -2.717891 8 C px 97 2.481184 4 C s 223 2.090370 9 C s 426 -2.056756 16 N s 430 2.034060 16 N s 201 1.891158 8 C pz 103 -1.837598 4 C py 224 -1.720053 9 C px 488 -1.680213 18 O s Vector 402 Occ=0.000000D+00 E= 3.969828D+00 MO Center= 2.1D-01, 1.3D+00, 3.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 -1.667797 10 C dxy 97 1.649898 4 C s 225 1.647536 9 C py 257 -1.562534 10 C px 112 -1.466671 4 C dxy 287 1.426832 11 C py 296 -1.260749 11 C dxy 314 1.235820 12 N s 122 -1.227842 5 C s 426 1.180190 16 N s Vector 403 Occ=0.000000D+00 E= 3.981269D+00 MO Center= 3.1D-01, 3.2D-01, 1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.862937 5 C s 252 -8.514689 10 C s 97 -8.198838 4 C s 194 -8.023340 8 C s 223 7.175509 9 C s 225 -6.922900 9 C py 281 6.415256 11 C s 169 -5.835213 7 C s 397 4.895915 15 O s 253 4.506127 10 C px Vector 404 Occ=0.000000D+00 E= 3.991470D+00 MO Center= 4.6D-02, -8.6D-03, -1.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.643413 9 C s 194 -6.750398 8 C s 126 5.824052 5 C s 97 -5.560312 4 C s 252 -5.449046 10 C s 281 3.249719 11 C s 169 -3.125383 7 C s 195 -2.599917 8 C px 283 2.612219 11 C py 133 -2.457431 5 C pz Vector 405 Occ=0.000000D+00 E= 4.000941D+00 MO Center= -4.2D-01, 4.5D-02, -4.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.549616 4 C s 126 -4.427865 5 C s 122 2.317166 5 C s 169 2.320870 7 C s 145 2.148077 5 C dzz 269 -2.145518 10 C dyy 238 -2.014556 9 C dxy 194 1.928174 8 C s 282 1.714375 11 C px 546 -1.608115 23 H s Vector 406 Occ=0.000000D+00 E= 4.015108D+00 MO Center= -1.1D+00, -1.4D-02, -2.3D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.473913 11 C s 132 3.356322 5 C py 195 2.554038 8 C px 39 -2.246903 2 N s 426 2.234277 16 N s 430 -2.169162 16 N s 98 -2.149611 4 C px 223 -2.059190 9 C s 128 2.042700 5 C py 43 1.668824 2 N s Vector 407 Occ=0.000000D+00 E= 4.030152D+00 MO Center= -3.1D-01, 2.9D-01, -4.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.678274 8 C s 126 -5.641374 5 C s 223 -5.614484 9 C s 252 4.645081 10 C s 128 -3.325266 5 C py 296 2.526207 11 C dxy 112 2.388591 4 C dxy 254 2.383383 10 C py 144 -2.361866 5 C dyz 269 -2.035786 10 C dyy Vector 408 Occ=0.000000D+00 E= 4.078577D+00 MO Center= -5.3D-01, -1.6D-01, -7.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.207384 7 C s 194 -3.089660 8 C s 169 -2.781474 7 C s 147 -2.696619 6 H s 269 -2.361411 10 C dyy 397 2.258650 15 O s 238 -2.150860 9 C dxy 142 -2.048096 5 C dxz 296 2.010855 11 C dxy 122 1.867618 5 C s Vector 409 Occ=0.000000D+00 E= 4.083976D+00 MO Center= -2.4D-01, -7.4D-02, -2.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.098551 11 C s 238 3.520991 9 C dxy 252 -3.027523 10 C s 112 2.838975 4 C dxy 296 2.726791 11 C dxy 97 -2.580228 4 C s 196 2.493656 8 C py 427 -2.369749 16 N px 209 2.286180 8 C dxy 10 -2.226314 1 O s Vector 410 Occ=0.000000D+00 E= 4.114046D+00 MO Center= 5.9D-01, -1.2D+00, 5.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.373936 7 C s 169 2.523750 7 C s 281 2.238332 11 C s 194 -2.104366 8 C s 254 2.027988 10 C py 130 -1.801719 5 C s 97 -1.592155 4 C s 267 1.511342 10 C dxy 133 1.481977 5 C pz 99 -1.470577 4 C py Vector 411 Occ=0.000000D+00 E= 4.142143D+00 MO Center= 3.7D-01, -2.9D-01, 6.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.192166 10 C s 238 -2.763151 9 C dxy 281 -2.470641 11 C s 169 -2.129782 7 C s 254 -2.078535 10 C py 241 -1.908820 9 C dyz 397 1.737115 15 O s 93 1.563254 4 C s 111 1.557554 4 C dxx 194 1.558532 8 C s Vector 412 Occ=0.000000D+00 E= 4.159246D+00 MO Center= -8.8D-01, -5.2D-02, -1.1D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.395429 11 C s 97 -4.253877 4 C s 223 -4.117062 9 C s 194 2.389676 8 C s 128 2.329187 5 C py 98 -2.302266 4 C px 277 -2.049857 11 C s 535 2.051468 22 H s 169 -1.907552 7 C s 144 1.884407 5 C dyz Vector 413 Occ=0.000000D+00 E= 4.171346D+00 MO Center= -5.3D-01, -3.1D-01, -8.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 3.151417 10 C py 281 3.123424 11 C s 296 2.533623 11 C dxy 535 2.523871 22 H s 194 -2.187345 8 C s 169 -2.095173 7 C s 224 -2.007594 9 C px 223 -1.900157 9 C s 93 -1.676173 4 C s 195 -1.637736 8 C px Vector 414 Occ=0.000000D+00 E= 4.212764D+00 MO Center= -3.3D-01, 5.4D-03, -5.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.466733 5 C s 223 -6.661665 9 C s 195 4.718533 8 C px 194 4.354057 8 C s 224 4.320130 9 C px 277 -3.574046 11 C s 269 3.529539 10 C dyy 93 3.326461 4 C s 98 3.216504 4 C px 295 -3.141557 11 C dxx Vector 415 Occ=0.000000D+00 E= 4.244226D+00 MO Center= -3.9D-01, -2.2D-01, -8.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 4.028399 22 H s 223 3.541698 9 C s 298 -3.324394 11 C dyy 194 -3.240574 8 C s 281 3.234170 11 C s 277 -3.121171 11 C s 252 -2.833406 10 C s 296 2.601837 11 C dxy 219 -2.168404 9 C s 126 2.021778 5 C s Vector 416 Occ=0.000000D+00 E= 4.246175D+00 MO Center= -2.2D-01, 3.3D-02, -7.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.734809 11 C s 252 -7.211790 10 C s 223 7.169014 9 C s 126 -4.830685 5 C s 97 -3.754750 4 C s 277 -3.683345 11 C s 269 2.988633 10 C dyy 98 -2.771834 4 C px 282 -2.694802 11 C px 295 -2.506904 11 C dxx Vector 417 Occ=0.000000D+00 E= 4.276652D+00 MO Center= -2.7D-01, -1.2D-01, -1.1D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.572477 11 C s 426 -1.858511 16 N s 252 -1.646991 10 C s 266 1.569371 10 C dxx 223 -1.478071 9 C s 208 -1.401968 8 C dxx 128 1.322661 5 C py 167 -1.324148 7 C py 194 1.326545 8 C s 126 1.278806 5 C s Vector 418 Occ=0.000000D+00 E= 4.288533D+00 MO Center= -1.2D+00, -1.2D-01, -2.0D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.600560 5 C s 252 -3.197978 10 C s 97 -3.079411 4 C s 430 2.748567 16 N s 165 2.593549 7 C s 169 2.229557 7 C s 296 -2.005820 11 C dxy 196 1.958808 8 C py 130 -1.812798 5 C s 166 1.771138 7 C px Vector 419 Occ=0.000000D+00 E= 4.296369D+00 MO Center= -5.2D-01, 2.1D-02, -1.0D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 3.852225 22 H s 252 3.017115 10 C s 298 -3.008582 11 C dyy 209 2.810767 8 C dxy 169 2.723110 7 C s 296 2.659285 11 C dxy 127 -2.514396 5 C px 128 -2.411176 5 C py 97 2.286770 4 C s 190 2.177764 8 C s Vector 420 Occ=0.000000D+00 E= 4.307912D+00 MO Center= -3.7D-01, -2.7D-02, -1.0D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.815817 10 C s 194 -3.085661 8 C s 535 1.942167 22 H s 209 -1.812662 8 C dxy 296 1.637707 11 C dxy 248 -1.527447 10 C s 112 1.480503 4 C dxy 97 1.389259 4 C s 169 1.353926 7 C s 397 1.343082 15 O s Vector 421 Occ=0.000000D+00 E= 4.343964D+00 MO Center= -2.0D-01, -2.3D-01, -2.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -5.698314 11 C s 97 5.342721 4 C s 223 3.983990 9 C s 252 -2.577901 10 C s 194 -2.363148 8 C s 426 2.084729 16 N s 248 1.956274 10 C s 98 1.864905 4 C px 401 -1.872565 15 O s 296 -1.855022 11 C dxy Vector 422 Occ=0.000000D+00 E= 4.359642D+00 MO Center= -6.6D-01, 8.6D-03, -4.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 11.015787 10 C s 223 -8.040761 9 C s 194 7.877370 8 C s 126 -7.762864 5 C s 281 -7.697410 11 C s 97 6.724413 4 C s 99 3.644036 4 C py 225 3.563366 9 C py 196 -3.544708 8 C py 127 -3.357627 5 C px Vector 423 Occ=0.000000D+00 E= 4.382151D+00 MO Center= 3.9D-01, 1.2D+00, 2.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 4.396515 23 H s 401 -3.320155 15 O s 224 2.893615 9 C px 254 -2.780614 10 C py 459 -2.203332 17 O s 397 -1.857176 15 O s 238 1.838826 9 C dxy 252 -1.728466 10 C s 282 -1.680268 11 C px 343 -1.522566 13 O s Vector 424 Occ=0.000000D+00 E= 4.397902D+00 MO Center= -2.8D-01, 2.4D-01, 5.8D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -2.960362 10 C s 194 2.718043 8 C s 128 -2.294258 5 C py 266 -1.519435 10 C dxx 169 -1.496760 7 C s 240 1.440750 9 C dyy 316 -1.442223 12 N py 238 1.339654 9 C dxy 14 1.281401 1 O s 459 -1.260781 17 O s Vector 425 Occ=0.000000D+00 E= 4.432734D+00 MO Center= -7.5D-01, 1.4D-01, -1.3D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.422215 5 C s 97 7.671028 4 C s 281 -3.761464 11 C s 99 3.516653 4 C py 165 -3.496547 7 C s 127 -3.266774 5 C px 169 -2.909999 7 C s 194 2.924303 8 C s 546 2.799774 23 H s 252 2.549791 10 C s Vector 426 Occ=0.000000D+00 E= 4.450241D+00 MO Center= -1.2D-01, 8.0D-01, -1.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.223362 11 C s 252 -4.113992 10 C s 223 3.849932 9 C s 97 -3.768523 4 C s 269 -2.867386 10 C dyy 129 2.618724 5 C pz 194 -2.373428 8 C s 237 2.302849 9 C dxx 296 1.734151 11 C dxy 225 -1.689547 9 C py Vector 427 Occ=0.000000D+00 E= 4.458764D+00 MO Center= -9.8D-01, 6.1D-01, -3.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.606835 8 C s 223 -5.953081 9 C s 128 -5.340863 5 C py 97 -3.932117 4 C s 196 -3.645460 8 C py 225 3.337984 9 C py 252 2.497334 10 C s 99 -2.400336 4 C py 397 -2.390242 15 O s 224 2.112678 9 C px Vector 428 Occ=0.000000D+00 E= 4.525805D+00 MO Center= -1.3D+00, 3.4D-01, -3.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.355764 5 C s 97 -7.089053 4 C s 194 -6.249398 8 C s 252 -5.401942 10 C s 196 5.031337 8 C py 223 4.504859 9 C s 129 4.463192 5 C pz 127 3.650636 5 C px 122 -3.613755 5 C s 99 -3.531761 4 C py Vector 429 Occ=0.000000D+00 E= 4.563431D+00 MO Center= -5.5D-01, -2.3D-02, -1.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.712010 8 C s 224 4.116154 9 C px 254 -3.577550 10 C py 126 -3.512682 5 C s 223 -3.348584 9 C s 98 -3.154202 4 C px 128 3.053877 5 C py 238 -2.978227 9 C dxy 283 -2.581322 11 C py 195 2.566501 8 C px Vector 430 Occ=0.000000D+00 E= 4.586453D+00 MO Center= 1.1D+00, -4.9D-01, 3.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.419413 5 C s 225 -3.974938 9 C py 196 3.286248 8 C py 281 -2.940625 11 C s 316 -2.766745 12 N py 224 2.750398 9 C px 254 -2.746502 10 C py 267 2.724896 10 C dxy 372 -2.225480 14 O s 343 2.168704 13 O s Vector 431 Occ=0.000000D+00 E= 4.615166D+00 MO Center= 4.6D-02, -1.2D-01, -5.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.935626 4 C s 252 -3.791601 10 C s 254 3.082023 10 C py 282 2.805692 11 C px 238 2.706243 9 C dxy 283 2.525718 11 C py 126 2.426876 5 C s 269 2.394472 10 C dyy 98 2.291168 4 C px 224 -2.297379 9 C px Vector 432 Occ=0.000000D+00 E= 4.651044D+00 MO Center= 2.5D-01, -6.2D-01, 1.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 5.075386 11 C px 254 4.897543 10 C py 223 -3.991487 9 C s 97 3.486910 4 C s 112 3.100345 4 C dxy 98 2.983772 4 C px 283 2.870569 11 C py 238 -2.691134 9 C dxy 99 -2.649377 4 C py 397 2.457864 15 O s Vector 433 Occ=0.000000D+00 E= 4.712761D+00 MO Center= -2.2D-01, -7.1D-02, -2.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.395564 5 C s 281 7.555766 11 C s 194 -5.486132 8 C s 296 -5.046261 11 C dxy 252 -4.862072 10 C s 97 -4.412544 4 C s 209 3.185762 8 C dxy 122 -3.036271 5 C s 397 3.045880 15 O s 269 3.009865 10 C dyy Vector 434 Occ=0.000000D+00 E= 4.815375D+00 MO Center= -1.0D+00, -6.0D-01, -1.0D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.866196 5 C s 194 -3.328308 8 C s 97 -3.271795 4 C s 223 2.569057 9 C s 122 -2.467306 5 C s 238 2.336570 9 C dxy 281 2.251455 11 C s 169 2.212799 7 C s 209 2.221049 8 C dxy 269 2.142822 10 C dyy Vector 435 Occ=0.000000D+00 E= 4.844224D+00 MO Center= 7.6D-01, -1.4D-01, 9.2D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.792583 5 C s 535 3.884000 22 H s 298 -2.921918 11 C dyy 266 2.878226 10 C dxx 248 2.608855 10 C s 281 -2.367714 11 C s 430 2.305864 16 N s 296 2.229467 11 C dxy 277 -2.201809 11 C s 426 -2.082441 16 N s Vector 436 Occ=0.000000D+00 E= 4.877663D+00 MO Center= -1.2D+00, 1.4D-01, -2.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.024434 16 N s 126 -2.318459 5 C s 39 -1.990159 2 N s 296 1.915601 11 C dxy 114 1.852927 4 C dyy 97 1.823878 4 C s 535 1.832853 22 H s 112 1.791206 4 C dxy 211 -1.763844 8 C dyy 190 -1.666644 8 C s Vector 437 Occ=0.000000D+00 E= 4.933614D+00 MO Center= 7.3D-01, -1.2D-01, 1.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.218651 12 N s 426 -3.422078 16 N s 39 -2.069035 2 N s 112 1.776120 4 C dxy 269 -1.774953 10 C dyy 196 1.656486 8 C py 97 1.627660 4 C s 296 1.633839 11 C dxy 194 1.617467 8 C s 252 -1.609310 10 C s Vector 438 Occ=0.000000D+00 E= 4.969275D+00 MO Center= 1.4D+00, -5.1D-02, 5.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 1.601449 8 C px 97 1.548794 4 C s 322 1.515760 12 N dyz 328 -1.472517 12 N dyz 224 1.337564 9 C px 223 -1.298426 9 C s 426 1.189421 16 N s 281 -1.124876 11 C s 310 1.108699 12 N s 253 -1.085747 10 C px Vector 439 Occ=0.000000D+00 E= 4.985310D+00 MO Center= 5.3D-01, -8.9D-01, 2.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.514510 5 C s 281 -1.920372 11 C s 254 -1.160920 10 C py 320 1.059368 12 N dxz 196 0.935031 8 C py 98 0.922908 4 C px 194 -0.920668 8 C s 326 -0.882650 12 N dxz 49 -0.868992 2 N dxz 55 0.850680 2 N dxz Vector 440 Occ=0.000000D+00 E= 4.997646D+00 MO Center= 9.6D-01, -9.9D-01, 3.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 2.040826 7 C s 281 -1.680717 11 C s 130 -1.248076 5 C s 320 1.147176 12 N dxz 223 1.108227 9 C s 326 -1.077539 12 N dxz 254 -0.974070 10 C py 224 0.944215 9 C px 43 0.861331 2 N s 133 0.787806 5 C pz Vector 441 Occ=0.000000D+00 E= 5.013746D+00 MO Center= -4.4D-01, 1.0D+00, 7.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.413529 5 C s 281 -1.310420 11 C s 310 1.311375 12 N s 436 -1.111831 16 N dxz 39 1.088495 2 N s 194 1.080847 8 C s 196 1.056799 8 C py 442 1.049696 16 N dxz 426 -1.022220 16 N s 98 0.998591 4 C px Vector 442 Occ=0.000000D+00 E= 5.015800D+00 MO Center= -8.4D-01, -1.9D+00, -3.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.588575 2 N dyz 57 -1.459352 2 N dyz 97 -1.461358 4 C s 223 -1.029995 9 C s 126 1.024445 5 C s 113 -0.965175 4 C dxz 525 -0.836447 21 H s 54 0.780335 2 N dxy 100 0.698323 4 C pz 48 -0.692230 2 N dxy Vector 443 Occ=0.000000D+00 E= 5.037869D+00 MO Center= -1.3D+00, 1.7D+00, -1.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 438 1.487497 16 N dyz 444 -1.372945 16 N dyz 194 1.266566 8 C s 128 1.112250 5 C py 210 0.785582 8 C dxz 132 -0.776588 5 C py 126 -0.764689 5 C s 441 0.767011 16 N dxy 43 -0.725115 2 N s 505 0.722528 19 H s Vector 444 Occ=0.000000D+00 E= 5.127475D+00 MO Center= 4.1D-01, -8.3D-01, 1.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.709372 4 C dxy 296 2.537579 11 C dxy 281 -2.478305 11 C s 39 2.232860 2 N s 126 -2.241592 5 C s 430 2.220690 16 N s 343 1.708569 13 O s 535 1.528016 22 H s 122 1.454316 5 C s 287 1.406153 11 C py Vector 445 Occ=0.000000D+00 E= 5.134827D+00 MO Center= -6.1D-01, 1.4D+00, 3.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.864176 5 C s 281 1.711183 11 C s 296 -1.577289 11 C dxy 112 -1.536571 4 C dxy 39 -1.382469 2 N s 454 -1.180193 17 O pz 14 1.063483 1 O s 287 -0.997892 11 C py 450 0.939861 17 O pz 535 -0.899174 22 H s Vector 446 Occ=0.000000D+00 E= 5.141739D+00 MO Center= 1.2D+00, -8.8D-01, 6.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.414666 5 C s 133 1.033472 5 C pz 194 0.908054 8 C s 367 -0.852661 14 O pz 426 -0.806924 16 N s 372 0.761116 14 O s 228 -0.743204 9 C px 267 -0.719113 10 C dxy 9 0.710746 1 O pz 363 0.699012 14 O pz Vector 447 Occ=0.000000D+00 E= 5.148127D+00 MO Center= 1.1D+00, -9.2D-01, 3.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 1.240722 17 O s 126 1.133175 5 C s 426 -1.114978 16 N s 39 1.044063 2 N s 257 1.033525 10 C px 97 -1.023064 4 C s 267 -1.020591 10 C dxy 250 0.974642 10 C py 430 -0.948455 16 N s 338 0.884186 13 O pz Vector 448 Occ=0.000000D+00 E= 5.155249D+00 MO Center= 2.1D+00, -8.7D-01, 7.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.548387 9 C s 426 -1.179842 16 N s 39 1.168085 2 N s 43 1.112337 2 N s 367 1.093959 14 O pz 250 0.979867 10 C py 267 -0.961588 10 C dxy 194 0.955450 8 C s 238 0.938746 9 C dxy 254 -0.885751 10 C py Vector 449 Occ=0.000000D+00 E= 5.160202D+00 MO Center= -8.8D-01, -4.6D-01, -4.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 -1.310540 2 N px 14 1.253020 1 O s 72 -1.106277 3 O s 128 -1.002450 5 C py 314 -0.972230 12 N s 43 -0.964160 2 N s 103 -0.930400 4 C py 67 -0.909323 3 O pz 431 0.903091 16 N px 39 -0.886348 2 N s Vector 450 Occ=0.000000D+00 E= 5.165059D+00 MO Center= 2.3D-01, 3.1D-01, 1.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.688153 2 N s 296 2.454948 11 C dxy 112 2.175527 4 C dxy 128 -1.693318 5 C py 97 -1.607279 4 C s 314 1.585936 12 N s 169 1.369659 7 C s 250 1.359262 10 C py 98 1.327847 4 C px 343 -1.275912 13 O s Vector 451 Occ=0.000000D+00 E= 5.175031D+00 MO Center= -2.0D+00, 2.1D-01, -7.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 0.992536 9 C s 169 0.939352 7 C s 147 0.918754 6 H s 483 0.909089 18 O pz 316 -0.781420 12 N py 343 0.767495 13 O s 127 0.744404 5 C px 479 -0.722093 18 O pz 432 0.690790 16 N py 123 0.683432 5 C px Vector 452 Occ=0.000000D+00 E= 5.179725D+00 MO Center= 7.6D-01, 7.4D-01, 4.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -2.966230 16 N s 223 2.818413 9 C s 126 2.416668 5 C s 238 2.406752 9 C dxy 252 -2.215436 10 C s 195 -2.034335 8 C px 169 -1.843004 7 C s 267 -1.784932 10 C dxy 250 1.769157 10 C py 224 -1.668355 9 C px Vector 453 Occ=0.000000D+00 E= 5.188873D+00 MO Center= -7.8D-01, -1.2D-01, -3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 1.946895 11 C dxy 169 1.811919 7 C s 238 -1.819184 9 C dxy 130 -1.690756 5 C s 223 -1.591484 9 C s 343 -1.482498 13 O s 209 -1.472305 8 C dxy 165 -1.418117 7 C s 269 -1.395134 10 C dyy 316 1.383404 12 N py Vector 454 Occ=0.000000D+00 E= 5.203764D+00 MO Center= -7.1D-01, -8.3D-01, -4.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.902788 5 C s 72 2.919897 3 O s 43 -2.468941 2 N s 44 2.331640 2 N px 122 -1.627264 5 C s 102 -1.476230 4 C px 194 -1.395125 8 C s 343 1.363736 13 O s 431 1.363369 16 N px 228 1.324300 9 C px Vector 455 Occ=0.000000D+00 E= 5.215947D+00 MO Center= -7.6D-01, 9.6D-01, -6.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.792627 16 N s 169 3.207747 7 C s 126 -2.615697 5 C s 488 -2.555782 18 O s 199 2.488898 8 C px 130 -2.174282 5 C s 343 2.124072 13 O s 287 -1.931882 11 C py 316 -1.914898 12 N py 257 1.895708 10 C px Vector 456 Occ=0.000000D+00 E= 5.228284D+00 MO Center= -4.3D-01, -9.6D-01, -1.1D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.497145 2 N s 169 3.251399 7 C s 102 2.218778 4 C px 130 -1.891788 5 C s 39 -1.821190 2 N s 343 1.731013 13 O s 535 1.627124 22 H s 316 -1.586875 12 N py 133 1.575729 5 C pz 72 -1.551254 3 O s Vector 457 Occ=0.000000D+00 E= 5.232937D+00 MO Center= 3.6D-02, -5.3D-01, -2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.505633 3 O s 44 3.230019 2 N px 14 -3.103153 1 O s 132 -3.082828 5 C py 343 -2.935120 13 O s 286 2.519566 11 C px 488 -2.515680 18 O s 316 2.462584 12 N py 45 -2.100417 2 N py 102 -1.902439 4 C px Vector 458 Occ=0.000000D+00 E= 5.258676D+00 MO Center= 1.3D+00, -4.2D-01, 6.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -4.043726 14 O s 430 -3.869574 16 N s 14 3.682102 1 O s 316 -3.362293 12 N py 314 3.238037 12 N s 43 -2.976752 2 N s 459 2.896628 17 O s 286 -2.727756 11 C px 44 -2.401840 2 N px 200 2.232706 8 C py Vector 459 Occ=0.000000D+00 E= 5.271761D+00 MO Center= 3.0D-01, 1.0D+00, 1.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.356223 8 C s 314 -2.947758 12 N s 430 -2.952626 16 N s 459 2.766476 17 O s 126 -2.489566 5 C s 372 2.348638 14 O s 224 2.233701 9 C px 43 2.124479 2 N s 195 1.709496 8 C px 14 -1.631995 1 O s Vector 460 Occ=0.000000D+00 E= 5.280494D+00 MO Center= -1.7D+00, 1.5D+00, -6.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 4.575811 18 O s 431 3.531045 16 N px 430 -3.483744 16 N s 132 2.424406 5 C py 459 -2.173891 17 O s 199 -1.909851 8 C px 228 1.869916 9 C px 43 1.830139 2 N s 72 -1.733618 3 O s 433 1.619970 16 N pz Vector 461 Occ=0.000000D+00 E= 5.294993D+00 MO Center= -1.3D+00, -1.3D+00, -9.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.385189 2 N s 72 -3.819148 3 O s 126 3.404044 5 C s 44 -2.486927 2 N px 223 -2.378907 9 C s 102 2.251962 4 C px 296 1.838435 11 C dxy 114 1.710996 4 C dyy 535 1.671041 22 H s 426 1.629102 16 N s Vector 462 Occ=0.000000D+00 E= 5.376084D+00 MO Center= 4.1D-01, -6.8D-01, 1.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.136718 5 C s 310 -5.934550 12 N s 39 -5.481135 2 N s 281 4.090081 11 C s 426 -3.642548 16 N s 223 3.556835 9 C s 122 -3.184448 5 C s 269 2.847059 10 C dyy 277 -2.656661 11 C s 248 2.275701 10 C s Vector 463 Occ=0.000000D+00 E= 5.517131D+00 MO Center= -7.6D-01, -4.4D-01, -1.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.636497 2 N s 426 -8.238455 16 N s 223 5.681696 9 C s 225 -3.871534 9 C py 196 3.844399 8 C py 310 -3.673915 12 N s 99 3.631444 4 C py 254 -2.772623 10 C py 43 -2.369433 2 N s 281 -2.359490 11 C s Vector 464 Occ=0.000000D+00 E= 5.534786D+00 MO Center= 5.5D-01, 5.2D-01, 3.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 8.809549 12 N s 426 -7.970464 16 N s 253 -4.504529 10 C px 281 -3.759001 11 C s 194 3.633893 8 C s 39 -3.493323 2 N s 224 2.605809 9 C px 97 2.430988 4 C s 196 2.421352 8 C py 248 -2.422825 10 C s Vector 465 Occ=0.000000D+00 E= 5.586717D+00 MO Center= 4.2D-01, -3.3D-01, 2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.060358 7 C s 252 2.581946 10 C s 253 -2.429529 10 C px 126 -2.354042 5 C s 281 -2.103002 11 C s 97 2.037318 4 C s 54 1.928192 2 N dxy 196 -1.924346 8 C py 225 1.929975 9 C py 194 1.886850 8 C s Vector 466 Occ=0.000000D+00 E= 5.596806D+00 MO Center= 3.9D-01, -5.9D-02, 2.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 2.456327 12 N dxy 267 2.439098 10 C dxy 223 -2.126208 9 C s 112 -1.727837 4 C dxy 310 1.609740 12 N s 253 -1.492101 10 C px 128 1.461130 5 C py 252 1.256788 10 C s 54 -1.200363 2 N dxy 56 1.096623 2 N dyy Vector 467 Occ=0.000000D+00 E= 5.651548D+00 MO Center= -1.4D+00, 9.1D-01, -1.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 2.810527 16 N dxy 430 -2.515338 16 N s 196 2.446374 8 C py 281 -2.363822 11 C s 428 2.333381 16 N py 195 -2.274393 8 C px 54 1.996298 2 N dxy 209 -1.977838 8 C dxy 223 1.881880 9 C s 99 1.776817 4 C py Vector 468 Occ=0.000000D+00 E= 5.666132D+00 MO Center= 9.2D-01, -1.3D+00, 3.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.603737 10 C px 223 2.499661 9 C s 112 -2.036077 4 C dxy 311 2.039239 12 N px 252 -1.818977 10 C s 41 1.609633 2 N py 54 1.590811 2 N dxy 99 1.581872 4 C py 249 1.445393 10 C px 324 -1.438402 12 N dxx Vector 469 Occ=0.000000D+00 E= 5.779888D+00 MO Center= -1.8D-01, 1.3D+00, 2.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.572606 5 C s 267 3.669614 10 C dxy 209 3.182193 8 C dxy 225 -2.868965 9 C py 325 2.856220 12 N dxy 97 -2.821214 4 C s 238 2.783158 9 C dxy 122 -2.568318 5 C s 196 2.341979 8 C py 212 2.234365 8 C dyz Vector 470 Occ=0.000000D+00 E= 5.800113D+00 MO Center= 1.3D-01, -1.5D+00, 6.2D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.514633 5 C s 112 -4.426890 4 C dxy 267 -3.826254 10 C dxy 296 -3.698228 11 C dxy 325 -2.957934 12 N dxy 194 -2.629358 8 C s 122 -2.439339 5 C s 277 2.373264 11 C s 115 -2.121039 4 C dyz 281 -2.116437 11 C s Vector 471 Occ=0.000000D+00 E= 5.988884D+00 MO Center= 8.4D-01, 2.2D+00, 7.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 4.181991 9 C py 252 4.123069 10 C s 196 -3.529668 8 C py 426 2.590959 16 N s 223 -2.399528 9 C s 401 -2.319593 15 O s 126 -2.306847 5 C s 253 -2.118862 10 C px 546 2.097808 23 H s 254 1.979365 10 C py Vector 472 Occ=0.000000D+00 E= 6.238602D+00 MO Center= -1.6D-01, 2.2D+00, 4.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.418486 8 C s 223 -1.919700 9 C s 252 1.866474 10 C s 224 1.839259 9 C px 238 -1.806825 9 C dxy 426 1.657312 16 N s 195 1.513752 8 C px 196 -1.413710 8 C py 221 -1.383522 9 C py 395 -1.368971 15 O py Vector 473 Occ=0.000000D+00 E= 6.338982D+00 MO Center= -3.3D-01, 1.9D+00, 3.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 2.815037 8 C dxy 238 2.302689 9 C dxy 252 -2.220351 10 C s 430 -1.901283 16 N s 281 1.600072 11 C s 441 -1.581428 16 N dxy 210 1.530706 8 C dxz 223 1.517349 9 C s 424 -1.413993 16 N py 237 -1.364544 9 C dxx Vector 474 Occ=0.000000D+00 E= 6.376086D+00 MO Center= -1.6D-01, -1.6D+00, -2.1D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 2.225299 9 C dxy 269 2.200791 10 C dyy 112 -2.107430 4 C dxy 223 2.055929 9 C s 39 2.001082 2 N s 194 -2.002453 8 C s 126 1.922665 5 C s 277 -1.742680 11 C s 122 -1.657104 5 C s 209 1.580707 8 C dxy Vector 475 Occ=0.000000D+00 E= 6.396407D+00 MO Center= 1.8D+00, -9.6D-01, 6.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 269 2.242602 10 C dyy 327 -1.959371 12 N dyy 126 1.948541 5 C s 97 -1.519746 4 C s 310 1.407372 12 N s 314 -1.394758 12 N s 307 -1.386914 12 N px 43 1.324240 2 N s 366 1.254369 14 O py 238 1.247953 9 C dxy Vector 476 Occ=0.000000D+00 E= 6.479285D+00 MO Center= -1.8D+00, 1.9D+00, -1.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.857310 16 N px 481 1.745349 18 O px 488 1.429598 18 O s 440 -1.375057 16 N dxx 498 1.337650 18 O dxx 459 -1.148109 17 O s 223 1.017161 9 C s 196 -0.960016 8 C py 500 0.960664 18 O dxz 477 -0.927676 18 O px Vector 477 Occ=0.000000D+00 E= 6.508561D+00 MO Center= -9.3D-02, -1.6D+00, 2.9D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.494859 2 N px 98 -1.435706 4 C px 308 1.219299 12 N py 126 -1.176443 5 C s 325 1.153340 12 N dxy 14 -1.110786 1 O s 40 1.088941 2 N px 254 -1.074947 10 C py 282 -1.060582 11 C px 8 -1.034521 1 O py Vector 478 Occ=0.000000D+00 E= 6.523475D+00 MO Center= 1.8D+00, -1.0D+00, 5.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 1.984152 12 N py 325 1.941244 12 N dxy 254 -1.791544 10 C py 281 -1.749344 11 C s 126 1.396949 5 C s 312 1.254934 12 N py 337 1.226723 13 O py 267 1.155140 10 C dxy 343 -1.150633 13 O s 98 1.114475 4 C px Vector 479 Occ=0.000000D+00 E= 6.858528D+00 MO Center= -7.2D-01, -3.5D+00, -1.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.159453 1 O dxz 22 0.830903 1 O dyz 223 0.615673 9 C s 18 -0.567299 1 O dxx 26 -0.565246 1 O dxz 126 0.528195 5 C s 80 -0.514763 3 O dyz 23 0.499220 1 O dzz 169 -0.458347 7 C s 28 -0.418758 1 O dyz Vector 480 Occ=0.000000D+00 E= 6.864289D+00 MO Center= 3.2D+00, -7.8D-01, 1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 1.170730 14 O dxz 380 0.934783 14 O dyz 310 0.766186 12 N s 351 0.706190 13 O dyz 314 0.623456 12 N s 384 -0.579412 14 O dxz 97 0.491220 4 C s 349 -0.472976 13 O dxz 386 -0.452229 14 O dyz 376 -0.438934 14 O dxx Vector 481 Occ=0.000000D+00 E= 6.873402D+00 MO Center= -5.8D-01, 2.9D+00, 4.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.189105 17 O dxz 169 -0.692665 7 C s 407 0.686747 15 O dxz 126 0.618989 5 C s 471 -0.594092 17 O dxz 467 -0.582916 17 O dyz 409 -0.512971 15 O dyz 281 0.497933 11 C s 463 -0.448668 17 O dxx 133 -0.392668 5 C pz Vector 482 Occ=0.000000D+00 E= 6.893356D+00 MO Center= -6.8D-01, -1.3D+00, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.226215 3 O dyz 194 -0.791144 8 C s 349 -0.687954 13 O dxz 86 -0.631936 3 O dyz 128 0.621378 5 C py 546 0.514108 23 H s 22 0.507231 1 O dyz 77 -0.499998 3 O dxy 254 -0.469419 10 C py 314 0.443219 12 N s Vector 483 Occ=0.000000D+00 E= 6.896541D+00 MO Center= 1.8D+00, -4.0D-01, 5.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.714319 11 C s 349 1.152891 13 O dxz 80 0.847241 3 O dyz 546 -0.784823 23 H s 169 0.766698 7 C s 351 -0.652299 13 O dyz 253 0.642063 10 C px 378 0.636740 14 O dxz 401 0.610675 15 O s 252 -0.606894 10 C s Vector 484 Occ=0.000000D+00 E= 6.902511D+00 MO Center= -2.2D+00, 1.6D+00, -3.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.287992 7 C s 496 -1.218946 18 O dyz 223 1.093113 9 C s 252 -0.941768 10 C s 97 -0.775750 4 C s 130 -0.742728 5 C s 148 0.700571 6 H s 131 0.691585 5 C px 502 0.629332 18 O dyz 127 0.592343 5 C px Vector 485 Occ=0.000000D+00 E= 6.963663D+00 MO Center= 2.1D+00, -5.9D-01, 6.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -2.160486 12 N s 126 2.081530 5 C s 43 -1.541295 2 N s 252 1.438771 10 C s 257 0.981752 10 C px 535 0.903289 22 H s 296 0.832552 11 C dxy 169 -0.828202 7 C s 165 -0.756176 7 C s 194 0.682189 8 C s Vector 486 Occ=0.000000D+00 E= 6.971579D+00 MO Center= 5.5D-01, -2.4D+00, 2.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.283807 2 N s 281 2.248166 11 C s 253 1.630917 10 C px 194 -1.220965 8 C s 97 -1.158332 4 C s 314 -1.146798 12 N s 252 -1.102289 10 C s 254 1.012346 10 C py 310 -1.001078 12 N s 169 0.912211 7 C s Vector 487 Occ=0.000000D+00 E= 7.000674D+00 MO Center= 2.3D+00, -7.2D-01, 8.1D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.840625 11 C s 223 -2.347148 9 C s 128 1.541513 5 C py 97 -1.533041 4 C s 254 1.533349 10 C py 312 -1.509338 12 N py 43 1.269002 2 N s 98 -1.257390 4 C px 339 1.063453 13 O s 195 1.025670 8 C px Vector 488 Occ=0.000000D+00 E= 7.024414D+00 MO Center= -1.9D+00, 1.9D+00, -2.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -2.429118 9 C s 165 2.329578 7 C s 430 2.209586 16 N s 169 1.781039 7 C s 195 1.714249 8 C px 98 1.437511 4 C px 99 -1.362618 4 C py 129 1.299494 5 C pz 199 1.182415 8 C px 426 1.135295 16 N s Vector 489 Occ=0.000000D+00 E= 7.038031D+00 MO Center= -1.2D+00, -1.0D+00, -3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.860207 11 C s 98 -2.058512 4 C px 165 -1.830208 7 C s 169 -1.729772 7 C s 254 1.571739 10 C py 196 -1.499672 8 C py 129 -1.339365 5 C pz 194 1.241913 8 C s 41 -1.073934 2 N py 43 -1.065394 2 N s Vector 490 Occ=0.000000D+00 E= 7.042740D+00 MO Center= -1.6D+00, 1.4D+00, -1.8D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 2.528338 5 C py 223 2.058961 9 C s 194 -1.670243 8 C s 196 1.635735 8 C py 99 1.521900 4 C py 225 -1.487978 9 C py 254 -1.466080 10 C py 169 -1.327064 7 C s 430 -1.282752 16 N s 97 1.036835 4 C s Vector 491 Occ=0.000000D+00 E= 7.052121D+00 MO Center= -1.1D+00, -2.7D+00, -4.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.618637 5 C py 281 -1.265857 11 C s 196 1.224384 8 C py 254 -1.004860 10 C py 22 -0.952954 1 O dyz 194 -0.922531 8 C s 97 0.848265 4 C s 225 -0.784467 9 C py 169 0.750336 7 C s 129 0.706131 5 C pz Vector 492 Occ=0.000000D+00 E= 7.055586D+00 MO Center= 2.7D+00, -6.4D-01, 9.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 380 1.012465 14 O dyz 349 0.817803 13 O dxz 351 0.792407 13 O dyz 386 -0.731832 14 O dyz 378 -0.714594 14 O dxz 328 -0.709803 12 N dyz 357 -0.575651 13 O dyz 355 -0.567622 13 O dxz 252 0.533455 10 C s 281 0.530545 11 C s Vector 493 Occ=0.000000D+00 E= 7.074724D+00 MO Center= -1.3D+00, 2.4D+00, 1.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 -0.919160 18 O dxz 467 0.904438 17 O dyz 169 0.731350 7 C s 409 -0.605838 15 O dyz 500 0.602772 18 O dxz 473 -0.594467 17 O dyz 165 0.560517 7 C s 197 0.528274 8 C pz 429 -0.509375 16 N pz 497 -0.454028 18 O dzz Vector 494 Occ=0.000000D+00 E= 7.086173D+00 MO Center= -8.6D-01, -2.5D+00, -2.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.943891 7 C s 78 0.932851 3 O dxz 22 0.819584 1 O dyz 223 -0.796414 9 C s 281 0.667994 11 C s 84 -0.628272 3 O dxz 20 -0.614807 1 O dxz 133 -0.571924 5 C pz 165 -0.572432 7 C s 28 -0.550245 1 O dyz Vector 495 Occ=0.000000D+00 E= 7.100115D+00 MO Center= 2.7D+00, 6.9D-02, 9.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.490696 11 C s 254 2.281083 10 C py 223 -1.743984 9 C s 351 1.150201 13 O dyz 380 -1.083408 14 O dyz 224 -0.974870 9 C px 283 0.959130 11 C py 97 -0.947525 4 C s 225 0.917819 9 C py 312 -0.810051 12 N py Vector 496 Occ=0.000000D+00 E= 7.100505D+00 MO Center= 8.1D-01, 1.7D+00, 7.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -1.124384 11 C s 126 1.079744 5 C s 169 1.060430 7 C s 409 0.994084 15 O dyz 406 -0.715792 15 O dxy 415 -0.718136 15 O dyz 130 -0.711237 5 C s 133 0.688326 5 C pz 43 0.648167 2 N s 410 0.650888 15 O dzz Vector 497 Occ=0.000000D+00 E= 7.111438D+00 MO Center= -2.4D-01, 2.4D+00, 4.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.998903 15 O dxz 465 -0.740756 17 O dxz 413 -0.687442 15 O dxz 409 -0.677338 15 O dyz 494 0.664330 18 O dxz 223 0.514595 9 C s 500 -0.511141 18 O dxz 471 0.471244 17 O dxz 415 0.459495 15 O dyz 442 -0.420061 16 N dxz Vector 498 Occ=0.000000D+00 E= 7.178790D+00 MO Center= 1.4D+00, -1.3D+00, 4.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.057202 5 C py 312 0.853717 12 N py 254 -0.800442 10 C py 77 -0.783934 3 O dxy 195 0.673459 8 C px 224 0.650597 9 C px 165 0.616920 7 C s 252 0.591550 10 C s 98 -0.585052 4 C px 350 -0.583598 13 O dyy Vector 499 Occ=0.000000D+00 E= 7.188711D+00 MO Center= 4.8D-01, -1.8D+00, 1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.823407 11 C s 97 -1.589549 4 C s 283 1.160292 11 C py 126 1.143482 5 C s 196 -1.005227 8 C py 252 -1.004974 10 C s 99 -0.999114 4 C py 77 0.982302 3 O dxy 296 -0.931854 11 C dxy 128 -0.910311 5 C py Vector 500 Occ=0.000000D+00 E= 7.204294D+00 MO Center= -1.6D+00, 2.5D+00, 7.6D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.760288 8 C s 493 1.297514 18 O dxy 128 -1.177927 5 C py 464 -1.096732 17 O dxy 281 -0.967550 11 C s 499 -0.964157 18 O dxy 470 0.846604 17 O dxy 224 0.826747 9 C px 455 -0.779874 17 O s 98 0.712656 4 C px Vector 501 Occ=0.000000D+00 E= 7.267423D+00 MO Center= -8.3D-01, 2.7D+00, 3.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.321055 16 N s 455 -2.016096 17 O s 238 1.158215 9 C dxy 195 1.145343 8 C px 223 -0.932482 9 C s 126 0.904034 5 C s 43 0.841827 2 N s 314 0.820927 12 N s 209 0.806310 8 C dxy 474 0.807089 17 O dzz Vector 502 Occ=0.000000D+00 E= 7.315917D+00 MO Center= 7.5D-01, -7.3D-01, 3.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.342876 2 N s 310 1.891906 12 N s 169 1.610476 7 C s 43 1.579709 2 N s 99 1.510303 4 C py 311 -1.516811 12 N px 41 1.490448 2 N py 281 -1.419872 11 C s 430 1.411694 16 N s 253 -1.277390 10 C px Vector 503 Occ=0.000000D+00 E= 7.351807D+00 MO Center= 1.4D-01, -1.6D+00, 9.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.491727 2 N s 310 -3.280664 12 N s 223 2.933461 9 C s 97 -2.858085 4 C s 99 2.855911 4 C py 253 2.242639 10 C px 41 1.994285 2 N py 43 1.982959 2 N s 252 1.803007 10 C s 195 -1.724849 8 C px Vector 504 Occ=0.000000D+00 E= 7.356866D+00 MO Center= -1.3D-01, 2.0D+00, 4.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 3.628552 12 N s 430 -3.456707 16 N s 426 -3.416386 16 N s 194 3.060674 8 C s 253 -2.692746 10 C px 281 -2.637534 11 C s 397 -2.215545 15 O s 428 2.099570 16 N py 196 1.720213 8 C py 195 -1.679172 8 C px Vector 505 Occ=0.000000D+00 E= 7.485747D+00 MO Center= 5.3D-01, 1.9D+00, 6.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.071361 15 O s 426 -4.745939 16 N s 225 -4.663260 9 C py 252 -4.449255 10 C s 196 3.578542 8 C py 398 -2.467532 15 O px 219 -2.420079 9 C s 223 2.324859 9 C s 240 -2.296789 9 C dyy 126 2.256982 5 C s Vector 506 Occ=0.000000D+00 E= 7.513218D+00 MO Center= 5.2D-01, 1.5D+00, 5.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 4.932144 15 O s 223 3.963849 9 C s 225 -3.889515 9 C py 126 3.630366 5 C s 281 3.298840 11 C s 253 3.151832 10 C px 194 -2.948783 8 C s 252 -2.842996 10 C s 196 2.777367 8 C py 219 -2.146312 9 C s Vector 507 Occ=0.000000D+00 E= 7.521600D+00 MO Center= -8.2D-01, -2.0D+00, -2.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.344417 2 N s 68 3.062305 3 O s 10 2.307194 1 O s 281 -2.261587 11 C s 368 1.943012 14 O s 484 -1.530543 18 O s 69 1.491437 3 O px 41 1.481850 2 N py 312 1.488970 12 N py 35 -1.374804 2 N s Vector 508 Occ=0.000000D+00 E= 7.528705D+00 MO Center= 1.4D+00, -4.0D-01, 6.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 3.375631 14 O s 314 2.295859 12 N s 484 -1.873372 18 O s 430 -1.728793 16 N s 10 -1.675858 1 O s 370 1.606878 14 O py 311 -1.556411 12 N px 253 -1.480393 10 C px 43 -1.436254 2 N s 281 -1.385659 11 C s Vector 509 Occ=0.000000D+00 E= 7.548424D+00 MO Center= 1.1D+00, 4.5D-01, 6.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 3.627098 13 O s 312 -3.302912 12 N py 254 3.258992 10 C py 455 -3.068458 17 O s 10 2.749578 1 O s 368 -2.711200 14 O s 225 2.090442 9 C py 196 -1.952365 8 C py 223 -1.678621 9 C s 98 1.563894 4 C px Vector 510 Occ=0.000000D+00 E= 7.573678D+00 MO Center= 1.7D-01, -7.5D-01, 1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.267068 9 C s 281 -4.804596 11 C s 68 -3.779909 3 O s 312 3.457028 12 N py 339 -3.367589 13 O s 10 3.242158 1 O s 98 3.244537 4 C px 40 -2.962970 2 N px 254 -2.895383 10 C py 368 2.858027 14 O s Vector 511 Occ=0.000000D+00 E= 7.582898D+00 MO Center= -1.4D+00, 4.1D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.346512 5 C s 223 -4.697503 9 C s 484 -4.195234 18 O s 455 4.124875 17 O s 195 3.791834 8 C px 98 3.767654 4 C px 427 -3.665253 16 N px 281 -3.620087 11 C s 10 3.573337 1 O s 68 -3.177486 3 O s Vector 512 Occ=0.000000D+00 E= 7.666371D+00 MO Center= -2.5D-02, 2.6D+00, 5.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -2.892346 16 N s 484 -2.839051 18 O s 194 2.787328 8 C s 427 -2.293075 16 N px 126 2.124136 5 C s 196 1.851897 8 C py 238 1.855314 9 C dxy 223 -1.777559 9 C s 455 1.704808 17 O s 209 1.547712 8 C dxy Vector 513 Occ=0.000000D+00 E= 7.693448D+00 MO Center= 9.8D-01, 2.3D+00, 8.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.235904 9 C px 195 2.687043 8 C px 399 2.407189 15 O py 412 -2.368976 15 O dxy 401 -2.351305 15 O s 545 -2.236141 23 H s 194 1.945881 8 C s 551 -1.808739 23 H px 406 1.781420 15 O dxy 254 -1.740382 10 C py Vector 514 Occ=0.000000D+00 E= 8.769954D+00 MO Center= 6.9D-01, -4.7D-01, 2.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.437613 11 C s 252 3.631701 10 C s 248 3.456198 10 C s 97 3.434565 4 C s 219 2.940797 9 C s 314 -2.712370 12 N s 281 2.369993 11 C s 93 2.288203 4 C s 223 2.224211 9 C s 169 2.110043 7 C s Vector 515 Occ=0.000000D+00 E= 8.810026D+00 MO Center= 1.7D-01, 2.8D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.211826 9 C s 194 4.053272 8 C s 223 3.408867 9 C s 97 -3.075420 4 C s 190 2.934221 8 C s 277 -2.757322 11 C s 93 -2.601338 4 C s 430 -2.325786 16 N s 43 2.253682 2 N s 236 -2.099109 9 C dzz Vector 516 Occ=0.000000D+00 E= 8.939486D+00 MO Center= -1.9D-01, 1.1D-02, -4.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.520303 10 C s 165 5.190390 7 C s 194 -3.732597 8 C s 97 -3.163878 4 C s 248 3.172674 10 C s 190 -3.137496 8 C s 169 2.865618 7 C s 126 -2.791954 5 C s 161 2.781257 7 C s 430 2.689693 16 N s Vector 517 Occ=0.000000D+00 E= 8.972564D+00 MO Center= -7.2D-01, -7.5D-02, -1.3D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.882214 7 C s 126 -5.771742 5 C s 169 5.613432 7 C s 161 3.942095 7 C s 252 -3.655915 10 C s 130 -2.474888 5 C s 97 2.350978 4 C s 173 -2.327984 7 C dxx 182 -2.337993 7 C dyy 176 -2.325611 7 C dyy Vector 518 Occ=0.000000D+00 E= 9.012132D+00 MO Center= -1.2D+00, -6.8D-02, -1.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.648850 5 C s 122 4.229681 5 C s 169 4.211088 7 C s 161 3.436988 7 C s 140 -2.994137 5 C dxx 143 -2.944655 5 C dyy 145 -2.856056 5 C dzz 139 -2.749454 5 C dzz 134 -2.703818 5 C dxx 137 -2.693160 5 C dyy Vector 519 Occ=0.000000D+00 E= 9.038115D+00 MO Center= -4.2D-02, 2.1D-01, 7.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.431209 8 C s 223 -7.024970 9 C s 97 -4.504841 4 C s 281 3.579111 11 C s 190 2.939994 8 C s 252 2.665050 10 C s 93 -2.636042 4 C s 219 -2.629723 9 C s 126 -2.330048 5 C s 277 2.175810 11 C s Vector 520 Occ=0.000000D+00 E= 9.137645D+00 MO Center= 3.5D-01, -5.9D-01, 1.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.936316 11 C s 97 7.383403 4 C s 252 6.916854 10 C s 223 -5.419109 9 C s 126 -5.044029 5 C s 194 4.587511 8 C s 277 -3.093087 11 C s 93 2.425889 4 C s 248 2.257496 10 C s 300 1.858039 11 C dzz Vector 521 Occ=0.000000D+00 E= 1.283876D+01 MO Center= 7.1D-01, -1.2D+00, 2.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 -5.305912 12 N s 39 5.246422 2 N s 35 4.665860 2 N s 306 -4.664592 12 N s 52 -2.240330 2 N dzz 318 2.244447 12 N dxx 323 2.246915 12 N dzz 47 -2.228749 2 N dxx 50 -2.238284 2 N dyy 321 2.223566 12 N dyy Vector 522 Occ=0.000000D+00 E= 1.285194D+01 MO Center= 7.1D-01, -5.6D-01, 3.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.459757 12 N s 306 4.699528 12 N s 39 4.473833 2 N s 35 3.865830 2 N s 426 -3.232047 16 N s 422 -2.782075 16 N s 318 -2.275463 12 N dxx 323 -2.278446 12 N dzz 321 -2.257840 12 N dyy 327 -1.933739 12 N dyy Vector 523 Occ=0.000000D+00 E= 1.287980D+01 MO Center= -1.3D+00, 1.2D+00, -8.9D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.423248 16 N s 422 5.807278 16 N s 39 3.732713 2 N s 434 -2.855948 16 N dxx 437 -2.863846 16 N dyy 439 -2.867514 16 N dzz 35 2.838721 2 N s 440 -2.490707 16 N dxx 445 -2.501360 16 N dzz 443 -2.458803 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.792827D+01 MO Center= 8.8D-01, -7.9D-01, 4.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -5.055263 12 N s 43 4.888280 2 N s 364 -3.472429 14 O s 339 -3.381930 13 O s 335 -3.355970 13 O s 64 3.336565 3 O s 6 3.266839 1 O s 343 3.268580 13 O s 368 -3.278483 14 O s 10 3.238160 1 O s Vector 525 Occ=0.000000D+00 E= 1.795283D+01 MO Center= -6.1D-01, 2.2D+00, 3.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.231260 16 N s 451 4.974824 17 O s 455 4.907434 17 O s 459 -4.275098 17 O s 480 3.968504 18 O s 484 3.813600 18 O s 314 -3.726373 12 N s 488 -3.546041 18 O s 223 -2.624724 9 C s 397 -2.552838 15 O s Vector 526 Occ=0.000000D+00 E= 1.796506D+01 MO Center= 5.0D-01, -1.8D+00, 1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.135359 2 N s 314 5.586857 12 N s 64 4.092192 3 O s 68 4.036424 3 O s 6 3.985878 1 O s 10 3.984027 1 O s 14 -3.877645 1 O s 335 3.521300 13 O s 339 3.513010 13 O s 72 -3.491308 3 O s Vector 527 Occ=0.000000D+00 E= 1.802992D+01 MO Center= 1.3D-01, 1.9D+00, 5.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.490163 15 O s 393 5.727664 15 O s 430 5.294556 16 N s 488 -4.601059 18 O s 484 4.311718 18 O s 480 4.021396 18 O s 223 3.738366 9 C s 314 3.027982 12 N s 252 -2.685133 10 C s 405 -2.604310 15 O dxx Vector 528 Occ=0.000000D+00 E= 1.814370D+01 MO Center= 1.1D+00, -1.5D+00, 3.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.752740 1 O s 343 -5.573410 13 O s 372 5.479564 14 O s 72 -4.924901 3 O s 316 4.497011 12 N py 10 -4.361176 1 O s 339 4.318211 13 O s 368 -4.339742 14 O s 68 3.919499 3 O s 335 3.799704 13 O s Vector 529 Occ=0.000000D+00 E= 1.815507D+01 MO Center= 4.8D-01, -1.3D+00, 2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -5.872398 3 O s 14 5.648922 1 O s 343 5.432370 13 O s 372 -5.325122 14 O s 316 -4.781999 12 N py 68 4.469604 3 O s 10 -4.322966 1 O s 44 -4.161669 2 N px 339 -4.025496 13 O s 368 3.963825 14 O s Vector 530 Occ=0.000000D+00 E= 1.818428D+01 MO Center= -1.2D+00, 2.3D+00, 1.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.014857 17 O s 488 -6.711495 18 O s 455 -6.180682 17 O s 484 5.342410 18 O s 451 -4.873549 17 O s 480 4.278210 18 O s 431 -4.237646 16 N px 432 -3.653550 16 N py 397 -2.768860 15 O s 72 -2.623012 3 O s Vector 531 Occ=0.000000D+00 E= 3.554502D+01 MO Center= -1.1D+00, -7.0D-02, -2.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.670887 7 C s 169 5.773311 7 C s 161 5.279283 7 C s 157 -4.294085 7 C s 126 3.316919 5 C s 184 -2.948502 7 C dzz 182 -2.845101 7 C dyy 133 2.759388 5 C pz 179 -2.762933 7 C dxx 178 -2.654690 7 C dzz Vector 532 Occ=0.000000D+00 E= 3.569906D+01 MO Center= 3.8D-01, -3.5D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.474406 11 C s 194 4.160720 8 C s 97 4.044512 4 C s 252 3.832849 10 C s 126 3.716582 5 C s 169 3.268840 7 C s 219 3.032026 9 C s 273 -2.686316 11 C s 281 2.617163 11 C s 314 -2.187462 12 N s Vector 533 Occ=0.000000D+00 E= 3.615493D+01 MO Center= 4.0D-01, -2.6D-02, 2.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.173601 9 C s 277 -3.966811 11 C s 223 3.273035 9 C s 281 -3.270324 11 C s 215 -2.874321 9 C s 194 2.838215 8 C s 273 2.734451 11 C s 97 -2.410873 4 C s 190 2.211365 8 C s 237 -2.093689 9 C dxx Vector 534 Occ=0.000000D+00 E= 3.625116D+01 MO Center= -9.1D-03, 3.0D-01, -8.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.986146 10 C s 194 -6.072726 8 C s 126 4.166653 5 C s 165 -3.889950 7 C s 281 -3.429277 11 C s 190 -3.195653 8 C s 248 3.125082 10 C s 314 -3.105757 12 N s 186 2.818152 8 C s 244 -2.767967 10 C s Vector 535 Occ=0.000000D+00 E= 3.634835D+01 MO Center= -1.4D-01, -4.1D-01, -5.0D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.147594 4 C s 223 5.285223 9 C s 194 -4.837733 8 C s 252 -3.895152 10 C s 93 3.723698 4 C s 281 -3.329542 11 C s 89 -3.257000 4 C s 43 -3.059192 2 N s 114 -2.836989 4 C dyy 116 -2.346404 4 C dzz Vector 536 Occ=0.000000D+00 E= 3.669129D+01 MO Center= -1.6D-01, -9.8D-02, -2.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.256253 5 C s 252 -5.128561 10 C s 122 4.358293 5 C s 223 4.129726 9 C s 281 3.869706 11 C s 248 -3.821522 10 C s 165 -3.452422 7 C s 118 -3.371371 5 C s 97 -3.339966 4 C s 194 -3.220499 8 C s Vector 537 Occ=0.000000D+00 E= 3.684713D+01 MO Center= -2.6D-01, -6.8D-02, -1.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.425805 5 C s 97 4.068948 4 C s 194 3.843003 8 C s 165 -3.414875 7 C s 223 -3.160883 9 C s 93 3.136162 4 C s 281 -3.027832 11 C s 190 2.998467 8 C s 219 -2.814964 9 C s 43 -2.588435 2 N s Vector 538 Occ=0.000000D+00 E= 5.106927D+01 MO Center= 7.4D-03, -1.4D+00, 2.8D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.644064 2 N s 310 -4.674286 12 N s 35 4.179393 2 N s 31 -3.493081 2 N s 306 -2.993871 12 N s 302 2.480844 12 N s 426 -2.408602 16 N s 58 -2.188660 2 N dzz 56 -2.158233 2 N dyy 53 -2.136597 2 N dxx Vector 539 Occ=0.000000D+00 E= 5.113261D+01 MO Center= 7.0D-01, 7.1D-01, 4.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.315039 12 N s 426 -5.851683 16 N s 306 3.838448 12 N s 422 -3.408495 16 N s 302 -3.224576 12 N s 418 2.937867 16 N s 39 2.127964 2 N s 329 -2.048050 12 N dzz 324 -2.022834 12 N dxx 327 -1.967901 12 N dyy Vector 540 Occ=0.000000D+00 E= 5.140083D+01 MO Center= -6.0D-01, 1.5D-01, 8.6D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.828016 16 N s 39 5.747872 2 N s 310 3.761154 12 N s 422 3.602481 16 N s 418 -3.142290 16 N s 35 3.007958 2 N s 31 -2.619595 2 N s 306 2.353007 12 N s 440 -2.090062 16 N dxx 445 -2.095602 16 N dzz Vector 541 Occ=0.000000D+00 E= 6.772034D+01 MO Center= 1.2D+00, -1.4D+00, 4.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.921989 12 N s 43 -6.122227 2 N s 368 4.037390 14 O s 343 -3.954585 13 O s 339 3.687806 13 O s 10 -3.569454 1 O s 372 -3.408391 14 O s 68 -3.313413 3 O s 72 3.313523 3 O s 14 3.169769 1 O s Vector 542 Occ=0.000000D+00 E= 6.784399D+01 MO Center= -8.0D-02, 8.8D-01, 2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.271097 16 N s 314 -5.677829 12 N s 43 -4.111430 2 N s 455 3.914474 17 O s 459 -3.776100 17 O s 484 3.131009 18 O s 343 3.060883 13 O s 339 -2.981729 13 O s 488 -2.995605 18 O s 68 -2.765846 3 O s Vector 543 Occ=0.000000D+00 E= 6.789998D+01 MO Center= -4.6D-01, 1.8D-02, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.787722 16 N s 43 6.728629 2 N s 314 4.145056 12 N s 459 -3.734522 17 O s 14 -3.687430 1 O s 455 3.694658 17 O s 10 3.559126 1 O s 484 2.967206 18 O s 68 2.926109 3 O s 488 -2.882281 18 O s Vector 544 Occ=0.000000D+00 E= 6.823980D+01 MO Center= -2.9D-01, 2.1D+00, 3.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -6.636950 18 O s 397 6.410843 15 O s 484 5.340493 18 O s 430 4.634175 16 N s 223 4.402228 9 C s 393 3.716486 15 O s 389 -3.281702 15 O s 431 -3.200595 16 N px 480 3.159891 18 O s 252 -2.988419 10 C s Vector 545 Occ=0.000000D+00 E= 6.848491D+01 MO Center= 1.9D+00, -8.7D-01, 6.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 7.462412 13 O s 372 -7.363447 14 O s 316 -6.259002 12 N py 368 5.261147 14 O s 339 -5.227525 13 O s 14 -5.036578 1 O s 72 3.935890 3 O s 10 3.500498 1 O s 335 -3.041516 13 O s 364 3.010089 14 O s Vector 546 Occ=0.000000D+00 E= 6.855653D+01 MO Center= -2.4D-01, -2.2D+00, -7.0D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -7.997214 3 O s 14 7.832689 1 O s 44 -5.694017 2 N px 68 5.649099 3 O s 10 -5.427347 1 O s 343 4.957557 13 O s 372 -4.850155 14 O s 316 -4.504104 12 N py 339 -3.366241 13 O s 368 3.278341 14 O s Vector 547 Occ=0.000000D+00 E= 6.879427D+01 MO Center= -8.3D-01, 2.5D+00, 3.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.119863 17 O s 488 -6.653689 18 O s 455 -6.590252 17 O s 484 4.774954 18 O s 397 -4.666497 15 O s 431 -4.495918 16 N px 432 -4.222659 16 N py 451 -3.374129 17 O s 447 3.017829 17 O s 433 -2.816993 16 N pz center of mass -------------- x = 0.04585381 y = 0.00854256 z = 0.05183695 moments of inertia (a.u.) ------------------ 4059.994095006438 5.762147392661 -1056.564126238725 5.762147392661 3651.601669569526 -338.809698176932 -1056.564126238725 -338.809698176932 6385.370350909824 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 -0.301449 -0.921362 -0.921362 1.541275 1 0 1 0 0.295294 -0.591949 -0.591949 1.479191 1 0 0 1 -0.601543 -0.134643 -0.134643 -0.332257 2 2 0 0 -106.851006 -812.343321 -812.343321 1517.835635 2 1 1 0 0.714464 2.815533 2.815533 -4.916602 2 1 0 1 -10.126899 -279.736342 -279.736342 549.345785 2 0 2 0 -107.478525 -916.478521 -916.478521 1725.478518 2 0 1 1 -2.419710 -87.347325 -87.347325 172.274939 2 0 0 2 -75.621582 -223.585678 -223.585678 371.549773 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000009 0.000022 -0.000017 2 N -2.149397 -4.992092 -0.787143 -0.000009 -0.000028 -0.000000 3 O -4.318173 -5.037181 -1.691397 0.000014 0.000010 0.000015 4 C -0.976632 -2.582132 -0.492898 0.000030 -0.000001 -0.000047 5 C -2.382761 -0.286541 -1.402385 0.000002 0.000016 0.000030 6 H -4.358712 -0.437584 -0.851683 -0.000011 -0.000003 0.000021 7 C -2.306615 -0.067967 -4.320703 0.000014 0.000001 -0.000052 8 C -1.287626 2.039076 -0.151369 -0.000039 0.000010 -0.000016 9 C 1.196239 2.150710 0.835920 0.000035 0.000016 0.000010 10 C 2.610044 -0.140839 0.956826 0.000018 -0.000002 0.000012 11 C 1.387844 -2.464695 0.486271 -0.000009 -0.000001 0.000067 12 N 5.182639 -0.226724 1.759668 -0.000022 0.000022 -0.000015 13 O 6.409554 1.754080 1.916721 0.000000 -0.000006 0.000003 14 O 6.121157 -2.333555 2.231747 0.000009 -0.000012 -0.000001 15 O 2.117242 4.277234 1.736695 0.000011 -0.000043 0.000008 16 N -2.813253 4.151979 -0.093663 0.000014 -0.000034 -0.000006 17 O -1.978029 6.247117 0.831803 0.000007 0.000019 -0.000009 18 O -5.000421 4.054900 -0.943448 -0.000011 -0.000003 0.000010 19 H -3.180783 -1.722153 -5.175964 -0.000010 -0.000001 0.000006 20 H -0.357999 0.071218 -4.978103 -0.000005 -0.000000 0.000009 21 H -3.336313 1.606333 -4.928461 -0.000006 0.000002 0.000002 22 H 2.378056 -4.181454 0.950241 -0.000009 0.000002 -0.000013 23 H 0.673758 5.530669 1.547704 -0.000015 0.000016 -0.000015 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.10 | 189.69 | ---------------------------------------- | WALL | 0.10 | 190.18 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 20 -961.31336414 3.8D-07 0.00004 0.00001 0.00029 0.00099 26093.2 ok ok ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.24088 -0.00003 2 Stretch 2 3 1.24366 -0.00002 3 Stretch 2 4 1.42680 -0.00000 4 Stretch 4 5 1.50365 0.00000 5 Stretch 4 11 1.35570 0.00001 6 Stretch 5 6 1.08842 0.00002 7 Stretch 5 7 1.54916 0.00004 8 Stretch 5 8 1.51282 -0.00002 9 Stretch 7 19 1.08861 0.00000 10 Stretch 7 20 1.09075 -0.00001 11 Stretch 7 21 1.08873 0.00000 12 Stretch 8 9 1.41566 0.00003 13 Stretch 8 16 1.37944 -0.00002 14 Stretch 9 10 1.42629 -0.00000 15 Stretch 9 15 1.31570 -0.00003 16 Stretch 10 11 1.41158 0.00000 17 Stretch 10 12 1.42683 -0.00002 18 Stretch 11 22 1.07711 -0.00001 19 Stretch 12 13 1.23578 -0.00000 20 Stretch 12 14 1.24581 0.00001 21 Stretch 15 23 1.01658 0.00002 22 Stretch 16 17 1.29012 0.00002 23 Stretch 16 18 1.24275 0.00001 24 Bend 1 2 3 122.54819 0.00000 25 Bend 1 2 4 120.03080 0.00000 26 Bend 2 4 5 118.15925 -0.00001 27 Bend 2 4 11 118.95501 0.00000 28 Bend 3 2 4 117.42092 -0.00001 29 Bend 4 5 6 109.29157 -0.00000 30 Bend 4 5 7 111.50104 -0.00000 31 Bend 4 5 8 109.12155 0.00000 32 Bend 4 11 10 122.02120 -0.00000 33 Bend 4 11 22 119.83171 -0.00000 34 Bend 5 4 11 122.82137 0.00001 35 Bend 5 7 19 110.08133 -0.00000 36 Bend 5 7 20 110.33873 -0.00000 37 Bend 5 7 21 110.01201 -0.00000 38 Bend 5 8 9 123.44345 -0.00000 39 Bend 5 8 16 116.41447 -0.00001 40 Bend 6 5 7 107.30022 0.00000 41 Bend 6 5 8 108.09458 -0.00000 42 Bend 7 5 8 111.44002 -0.00000 43 Bend 8 9 10 117.91113 -0.00000 44 Bend 8 9 15 120.88580 0.00000 45 Bend 8 16 17 120.29594 0.00000 46 Bend 8 16 18 120.23481 -0.00000 47 Bend 9 8 16 120.09277 0.00001 48 Bend 9 10 11 119.50007 -0.00000 49 Bend 9 10 12 122.74569 -0.00000 50 Bend 9 15 23 104.12693 -0.00000 51 Bend 10 9 15 121.10525 -0.00000 52 Bend 10 11 22 118.14262 0.00001 53 Bend 10 12 13 119.62217 0.00000 54 Bend 10 12 14 117.94148 0.00000 55 Bend 11 10 12 117.51196 0.00000 56 Bend 13 12 14 122.42127 -0.00000 57 Bend 17 16 18 119.46850 -0.00000 58 Bend 19 7 20 108.87001 0.00001 59 Bend 19 7 21 108.59576 0.00000 60 Bend 20 7 21 108.90350 0.00000 61 Torsion 1 2 4 5 177.29292 -0.00000 62 Torsion 1 2 4 11 0.12731 -0.00001 63 Torsion 2 4 5 6 42.83779 0.00000 64 Torsion 2 4 5 7 -75.62076 0.00000 65 Torsion 2 4 5 8 160.84844 0.00000 66 Torsion 2 4 11 10 -176.53377 -0.00001 67 Torsion 2 4 11 22 2.68270 0.00000 68 Torsion 3 2 4 5 -2.80839 -0.00000 69 Torsion 3 2 4 11 -179.97400 -0.00001 70 Torsion 4 5 7 19 60.36330 0.00000 71 Torsion 4 5 7 20 -59.81988 -0.00000 72 Torsion 4 5 7 21 179.99976 -0.00000 73 Torsion 4 5 8 9 23.24387 -0.00000 74 Torsion 4 5 8 16 -159.31389 -0.00000 75 Torsion 4 11 10 9 11.39186 0.00000 76 Torsion 4 11 10 12 -174.10653 0.00000 77 Torsion 5 4 11 10 6.43995 -0.00001 78 Torsion 5 4 11 22 -174.34357 -0.00000 79 Torsion 5 8 9 10 -8.61907 -0.00000 80 Torsion 5 8 9 15 174.93802 -0.00000 81 Torsion 5 8 16 17 -176.72853 0.00001 82 Torsion 5 8 16 18 2.95362 0.00001 83 Torsion 6 5 4 11 -140.11352 0.00001 84 Torsion 6 5 7 19 -59.28064 0.00000 85 Torsion 6 5 7 20 -179.46383 0.00000 86 Torsion 6 5 7 21 60.35581 -0.00000 87 Torsion 6 5 8 9 142.00402 -0.00000 88 Torsion 6 5 8 16 -40.55373 -0.00000 89 Torsion 7 5 4 11 101.42793 0.00001 90 Torsion 7 5 8 9 -100.32312 -0.00000 91 Torsion 7 5 8 16 77.11912 -0.00000 92 Torsion 8 5 4 11 -22.10287 0.00001 93 Torsion 8 5 7 19 -177.43198 0.00000 94 Torsion 8 5 7 20 62.38483 0.00000 95 Torsion 8 5 7 21 -57.79553 -0.00000 96 Torsion 8 9 10 11 -10.02379 0.00000 97 Torsion 8 9 10 12 175.77524 0.00000 98 Torsion 8 9 15 23 1.30352 -0.00001 99 Torsion 9 8 16 17 0.80478 0.00001 100 Torsion 9 8 16 18 -179.51307 0.00001 101 Torsion 9 10 11 22 -167.83730 -0.00001 102 Torsion 9 10 12 13 -13.84752 0.00000 103 Torsion 9 10 12 14 167.53076 0.00000 104 Torsion 10 9 8 16 174.02857 -0.00000 105 Torsion 10 9 15 23 -175.02518 -0.00000 106 Torsion 11 10 9 15 166.41092 0.00000 107 Torsion 11 10 12 13 171.84287 0.00000 108 Torsion 11 10 12 14 -6.77884 0.00000 109 Torsion 12 10 9 15 -7.79005 -0.00000 110 Torsion 12 10 11 22 6.66431 -0.00000 111 Torsion 15 9 8 16 -2.41434 -0.00000 ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 20 -961.31336414 3.8D-07 0.00004 0.00001 0.00029 0.00099 26093.2 ok ok ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.24088 -0.00003 2 Stretch 2 3 1.24366 -0.00002 3 Stretch 2 4 1.42680 -0.00000 4 Stretch 4 5 1.50365 0.00000 5 Stretch 4 11 1.35570 0.00001 6 Stretch 5 6 1.08842 0.00002 7 Stretch 5 7 1.54916 0.00004 8 Stretch 5 8 1.51282 -0.00002 9 Stretch 7 19 1.08861 0.00000 10 Stretch 7 20 1.09075 -0.00001 11 Stretch 7 21 1.08873 0.00000 12 Stretch 8 9 1.41566 0.00003 13 Stretch 8 16 1.37944 -0.00002 14 Stretch 9 10 1.42629 -0.00000 15 Stretch 9 15 1.31570 -0.00003 16 Stretch 10 11 1.41158 0.00000 17 Stretch 10 12 1.42683 -0.00002 18 Stretch 11 22 1.07711 -0.00001 19 Stretch 12 13 1.23578 -0.00000 20 Stretch 12 14 1.24581 0.00001 21 Stretch 15 23 1.01658 0.00002 22 Stretch 16 17 1.29012 0.00002 23 Stretch 16 18 1.24275 0.00001 24 Bend 1 2 3 122.54819 0.00000 25 Bend 1 2 4 120.03080 0.00000 26 Bend 2 4 5 118.15925 -0.00001 27 Bend 2 4 11 118.95501 0.00000 28 Bend 3 2 4 117.42092 -0.00001 29 Bend 4 5 6 109.29157 -0.00000 30 Bend 4 5 7 111.50104 -0.00000 31 Bend 4 5 8 109.12155 0.00000 32 Bend 4 11 10 122.02120 -0.00000 33 Bend 4 11 22 119.83171 -0.00000 34 Bend 5 4 11 122.82137 0.00001 35 Bend 5 7 19 110.08133 -0.00000 36 Bend 5 7 20 110.33873 -0.00000 37 Bend 5 7 21 110.01201 -0.00000 38 Bend 5 8 9 123.44345 -0.00000 39 Bend 5 8 16 116.41447 -0.00001 40 Bend 6 5 7 107.30022 0.00000 41 Bend 6 5 8 108.09458 -0.00000 42 Bend 7 5 8 111.44002 -0.00000 43 Bend 8 9 10 117.91113 -0.00000 44 Bend 8 9 15 120.88580 0.00000 45 Bend 8 16 17 120.29594 0.00000 46 Bend 8 16 18 120.23481 -0.00000 47 Bend 9 8 16 120.09277 0.00001 48 Bend 9 10 11 119.50007 -0.00000 49 Bend 9 10 12 122.74569 -0.00000 50 Bend 9 15 23 104.12693 -0.00000 51 Bend 10 9 15 121.10525 -0.00000 52 Bend 10 11 22 118.14262 0.00001 53 Bend 10 12 13 119.62217 0.00000 54 Bend 10 12 14 117.94148 0.00000 55 Bend 11 10 12 117.51196 0.00000 56 Bend 13 12 14 122.42127 -0.00000 57 Bend 17 16 18 119.46850 -0.00000 58 Bend 19 7 20 108.87001 0.00001 59 Bend 19 7 21 108.59576 0.00000 60 Bend 20 7 21 108.90350 0.00000 61 Torsion 1 2 4 5 177.29292 -0.00000 62 Torsion 1 2 4 11 0.12731 -0.00001 63 Torsion 2 4 5 6 42.83779 0.00000 64 Torsion 2 4 5 7 -75.62076 0.00000 65 Torsion 2 4 5 8 160.84844 0.00000 66 Torsion 2 4 11 10 -176.53377 -0.00001 67 Torsion 2 4 11 22 2.68270 0.00000 68 Torsion 3 2 4 5 -2.80839 -0.00000 69 Torsion 3 2 4 11 -179.97400 -0.00001 70 Torsion 4 5 7 19 60.36330 0.00000 71 Torsion 4 5 7 20 -59.81988 -0.00000 72 Torsion 4 5 7 21 179.99976 -0.00000 73 Torsion 4 5 8 9 23.24387 -0.00000 74 Torsion 4 5 8 16 -159.31389 -0.00000 75 Torsion 4 11 10 9 11.39186 0.00000 76 Torsion 4 11 10 12 -174.10653 0.00000 77 Torsion 5 4 11 10 6.43995 -0.00001 78 Torsion 5 4 11 22 -174.34357 -0.00000 79 Torsion 5 8 9 10 -8.61907 -0.00000 80 Torsion 5 8 9 15 174.93802 -0.00000 81 Torsion 5 8 16 17 -176.72853 0.00001 82 Torsion 5 8 16 18 2.95362 0.00001 83 Torsion 6 5 4 11 -140.11352 0.00001 84 Torsion 6 5 7 19 -59.28064 0.00000 85 Torsion 6 5 7 20 -179.46383 0.00000 86 Torsion 6 5 7 21 60.35581 -0.00000 87 Torsion 6 5 8 9 142.00402 -0.00000 88 Torsion 6 5 8 16 -40.55373 -0.00000 89 Torsion 7 5 4 11 101.42793 0.00001 90 Torsion 7 5 8 9 -100.32312 -0.00000 91 Torsion 7 5 8 16 77.11912 -0.00000 92 Torsion 8 5 4 11 -22.10287 0.00001 93 Torsion 8 5 7 19 -177.43198 0.00000 94 Torsion 8 5 7 20 62.38483 0.00000 95 Torsion 8 5 7 21 -57.79553 -0.00000 96 Torsion 8 9 10 11 -10.02379 0.00000 97 Torsion 8 9 10 12 175.77524 0.00000 98 Torsion 8 9 15 23 1.30352 -0.00001 99 Torsion 9 8 16 17 0.80478 0.00001 100 Torsion 9 8 16 18 -179.51307 0.00001 101 Torsion 9 10 11 22 -167.83730 -0.00001 102 Torsion 9 10 12 13 -13.84752 0.00000 103 Torsion 9 10 12 14 167.53076 0.00000 104 Torsion 10 9 8 16 174.02857 -0.00000 105 Torsion 10 9 15 23 -175.02518 -0.00000 106 Torsion 11 10 9 15 166.41092 0.00000 107 Torsion 11 10 12 13 171.84287 0.00000 108 Torsion 11 10 12 14 -6.77884 0.00000 109 Torsion 12 10 9 15 -7.79005 -0.00000 110 Torsion 12 10 11 22 6.66431 -0.00000 111 Torsion 15 9 8 16 -2.41434 -0.00000 Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.53382472 -3.67159137 -0.07772054 2 N 7.0000 -1.13741179 -2.64170151 -0.41653827 3 O 8.0000 -2.28507909 -2.66556147 -0.89504874 4 C 6.0000 -0.51681168 -1.36640547 -0.26083064 5 C 6.0000 -1.26090272 -0.15163118 -0.74211000 6 H 1.0000 -2.30653120 -0.23155960 -0.45069112 7 C 6.0000 -1.22060794 -0.03596668 -2.28641789 8 C 6.0000 -0.68138227 1.07903271 -0.08010125 9 C 6.0000 0.63302239 1.13810683 0.44234967 10 C 6.0000 1.38117597 -0.07452877 0.50633065 11 C 6.0000 0.73441525 -1.30426051 0.25732350 12 N 7.0000 2.74253485 -0.11997729 0.93117639 13 O 8.0000 3.39179037 0.92821947 1.01428524 14 O 8.0000 3.23917691 -1.23486438 1.18098964 15 O 8.0000 1.12039638 2.26341475 0.91901951 16 N 7.0000 -1.48870924 2.19713308 -0.04956417 17 O 8.0000 -1.04672814 3.30583242 0.44017142 18 O 8.0000 -2.64610904 2.14576072 -0.49925131 19 H 1.0000 -1.68319788 -0.91132444 -2.73900225 20 H 1.0000 -0.18944510 0.03768700 -2.63429902 21 H 1.0000 -1.76550083 0.85003465 -2.60802963 22 H 1.0000 1.25841295 -2.21273009 0.50284578 23 H 1.0000 0.35653761 2.92670408 0.81900951 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1268.8298793799 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.5412749329 1.4791912013 -0.3322573706 Final and change from initial internal coordinates -------------------------------------------------- Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.24088 0.00521 2 Stretch 2 3 1.24366 0.00512 3 Stretch 2 4 1.42680 -0.05502 4 Stretch 4 5 1.50365 0.06606 5 Stretch 4 11 1.35570 -0.04496 6 Stretch 5 6 1.08842 -0.02448 7 Stretch 5 7 1.54916 -0.09177 8 Stretch 5 8 1.51282 0.06642 9 Stretch 7 19 1.08861 -0.00516 10 Stretch 7 20 1.09075 -0.00431 11 Stretch 7 21 1.08873 -0.00536 12 Stretch 8 9 1.41566 0.00582 13 Stretch 8 16 1.37944 -0.10133 14 Stretch 9 10 1.42629 0.02523 15 Stretch 9 15 1.31570 -0.05202 16 Stretch 10 11 1.41158 0.01040 17 Stretch 10 12 1.42683 -0.02633 18 Stretch 11 22 1.07711 -0.01323 19 Stretch 12 13 1.23578 -0.00137 20 Stretch 12 14 1.24581 0.00727 21 Stretch 15 23 1.01658 0.03397 22 Stretch 16 17 1.29012 0.05149 23 Stretch 16 18 1.24275 0.00463 24 Bend 1 2 3 122.54819 -2.41682 25 Bend 1 2 4 120.03080 2.43303 26 Bend 2 4 5 118.15925 -2.10456 27 Bend 2 4 11 118.95501 0.62649 28 Bend 3 2 4 117.42092 -0.01518 29 Bend 4 5 6 109.29157 -4.01179 30 Bend 4 5 7 111.50104 4.61323 31 Bend 4 5 8 109.12155 -7.17965 32 Bend 4 11 10 122.02120 3.06761 33 Bend 4 11 22 119.83171 -1.42173 34 Bend 5 4 11 122.82137 1.47386 35 Bend 5 7 19 110.08133 0.36812 36 Bend 5 7 20 110.33873 0.77642 37 Bend 5 7 21 110.01201 0.32191 38 Bend 5 8 9 123.44345 1.87583 39 Bend 5 8 16 116.41447 -2.07305 40 Bend 6 5 7 107.30022 9.56691 41 Bend 6 5 8 108.09458 -5.71434 42 Bend 7 5 8 111.44002 4.89011 43 Bend 8 9 10 117.91113 -0.16502 44 Bend 8 9 15 120.88580 -3.08015 45 Bend 8 16 17 120.29594 2.87359 46 Bend 8 16 18 120.23481 2.36921 47 Bend 9 8 16 120.09277 0.21774 48 Bend 9 10 11 119.50007 -3.06845 49 Bend 9 10 12 122.74569 2.63843 50 Bend 9 15 23 104.12693 -7.65370 51 Bend 10 9 15 121.10525 3.19475 52 Bend 10 11 22 118.14262 -1.62316 53 Bend 10 12 13 119.62217 2.29670 54 Bend 10 12 14 117.94148 1.37956 55 Bend 11 10 12 117.51196 0.26683 56 Bend 13 12 14 122.42127 -3.51858 57 Bend 17 16 18 119.46850 -5.24338 58 Bend 19 7 20 108.87001 -1.17031 59 Bend 19 7 21 108.59576 0.67208 60 Bend 20 7 21 108.90350 -0.98596 61 Torsion 1 2 4 5 177.29292 -3.96413 62 Torsion 1 2 4 11 0.12731 1.65272 63 Torsion 2 4 5 6 42.83779 12.10188 64 Torsion 2 4 5 7 -75.62076 0.13558 65 Torsion 2 4 5 8 160.84844 -4.57151 66 Torsion 2 4 11 10 -176.53377 -3.69727 67 Torsion 2 4 11 22 2.68270 -2.57936 68 Torsion 3 2 4 5 -2.80839 -3.70118 69 Torsion 3 2 4 11 -179.97400 1.91567 70 Torsion 4 5 7 19 60.36330 0.83097 71 Torsion 4 5 7 20 -59.81988 1.55423 72 Torsion 4 5 7 21 179.99976 2.07972 73 Torsion 4 5 8 9 23.24387 11.24491 74 Torsion 4 5 8 16 -159.31389 5.64312 75 Torsion 4 11 10 9 11.39186 7.86708 76 Torsion 4 11 10 12 -174.10653 5.60334 77 Torsion 5 4 11 10 6.43995 2.09050 78 Torsion 5 4 11 22 -174.34357 3.20841 79 Torsion 5 8 9 10 -8.61907 -3.77467 80 Torsion 5 8 9 15 174.93802 -2.77848 81 Torsion 5 8 16 17 -176.72853 -0.27380 82 Torsion 5 8 16 18 2.95362 -0.73530 83 Torsion 6 5 4 11 -140.11352 6.28263 84 Torsion 6 5 7 19 -59.28064 -1.52586 85 Torsion 6 5 7 20 -179.46383 -0.80260 86 Torsion 6 5 7 21 60.35581 -0.27711 87 Torsion 6 5 8 9 142.00402 -4.45525 88 Torsion 6 5 8 16 -40.55373 -10.05704 89 Torsion 7 5 4 11 101.42793 -5.68367 90 Torsion 7 5 8 9 -100.32312 6.68537 91 Torsion 7 5 8 16 77.11912 1.08358 92 Torsion 8 5 4 11 -22.10287 -10.39076 93 Torsion 8 5 7 19 -177.43198 -1.94410 94 Torsion 8 5 7 20 62.38483 -1.22084 95 Torsion 8 5 7 21 -57.79553 -0.69535 96 Torsion 8 9 10 11 -10.02379 -6.77646 97 Torsion 8 9 10 12 175.77524 -4.30180 98 Torsion 8 9 15 23 1.30352 3.44491 99 Torsion 9 8 16 17 0.80478 -5.73151 100 Torsion 9 8 16 18 -179.51307 -6.19301 101 Torsion 9 10 11 22 -167.83730 6.76535 102 Torsion 9 10 12 13 -13.84752 50.19025 103 Torsion 9 10 12 14 167.53076 47.07879 104 Torsion 10 9 8 16 174.02857 1.95849 105 Torsion 10 9 15 23 -175.02518 4.55925 106 Torsion 11 10 9 15 166.41092 -7.93834 107 Torsion 11 10 12 13 171.84287 52.72961 108 Torsion 11 10 12 14 -6.77884 49.61814 109 Torsion 12 10 9 15 -7.79005 -5.46369 110 Torsion 12 10 11 22 6.66431 4.50162 111 Torsion 15 9 8 16 -2.41434 2.95469 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 N | 1 O | 2.34493 | 1.24088 3 O | 2 N | 2.35017 | 1.24366 4 C | 2 N | 2.69627 | 1.42680 5 C | 4 C | 2.84150 | 1.50365 6 H | 5 C | 2.05681 | 1.08842 7 C | 5 C | 2.92748 | 1.54916 8 C | 5 C | 2.85882 | 1.51282 9 C | 8 C | 2.67522 | 1.41566 10 C | 9 C | 2.69530 | 1.42629 11 C | 4 C | 2.56190 | 1.35570 11 C | 10 C | 2.66749 | 1.41158 12 N | 10 C | 2.69633 | 1.42683 13 O | 12 N | 2.33529 | 1.23578 14 O | 12 N | 2.35423 | 1.24581 15 O | 9 C | 2.48631 | 1.31570 16 N | 8 C | 2.60677 | 1.37944 17 O | 16 N | 2.43797 | 1.29012 18 O | 16 N | 2.34846 | 1.24275 19 H | 7 C | 2.05718 | 1.08861 20 H | 7 C | 2.06123 | 1.09075 21 H | 7 C | 2.05741 | 1.08873 22 H | 11 C | 2.03545 | 1.07711 23 H | 15 O | 1.92106 | 1.01658 ------------------------------------------------------------------------------ number of included internuclear distances: 23 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 1 O | 2 N | 3 O | 122.55 1 O | 2 N | 4 C | 120.03 3 O | 2 N | 4 C | 117.42 2 N | 4 C | 5 C | 118.16 2 N | 4 C | 11 C | 118.96 5 C | 4 C | 11 C | 122.82 4 C | 5 C | 6 H | 109.29 4 C | 5 C | 7 C | 111.50 4 C | 5 C | 8 C | 109.12 6 H | 5 C | 7 C | 107.30 6 H | 5 C | 8 C | 108.09 7 C | 5 C | 8 C | 111.44 5 C | 7 C | 19 H | 110.08 5 C | 7 C | 20 H | 110.34 5 C | 7 C | 21 H | 110.01 19 H | 7 C | 20 H | 108.87 19 H | 7 C | 21 H | 108.60 20 H | 7 C | 21 H | 108.90 5 C | 8 C | 9 C | 123.44 5 C | 8 C | 16 N | 116.41 9 C | 8 C | 16 N | 120.09 8 C | 9 C | 10 C | 117.91 8 C | 9 C | 15 O | 120.89 10 C | 9 C | 15 O | 121.11 9 C | 10 C | 11 C | 119.50 9 C | 10 C | 12 N | 122.75 11 C | 10 C | 12 N | 117.51 4 C | 11 C | 10 C | 122.02 4 C | 11 C | 22 H | 119.83 10 C | 11 C | 22 H | 118.14 10 C | 12 N | 13 O | 119.62 10 C | 12 N | 14 O | 117.94 13 O | 12 N | 14 O | 122.42 9 C | 15 O | 23 H | 104.13 8 C | 16 N | 17 O | 120.30 8 C | 16 N | 18 O | 120.23 17 O | 16 N | 18 O | 119.47 ------------------------------------------------------------------------------ number of included internuclear angles: 37 ============================================================================== Task times cpu: 26030.0s wall: 26093.1s NWChem Input Module ------------------- NWChem Nuclear Hessian and Frequency Analysis --------------------------------------------- xcut cfac 0.0000000000000000 0.81000000000000005 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.19000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 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theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94388E-07 Largest S eigenvalue : 5.55262E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.94D-07 9.95D-07 1.18D-06 1.68D-06 3.89D-06 5.55D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 26107.1 Time prior to 1st pass: 26107.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62246462 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -961.3133647874 -2.23D+03 5.50D-07 2.24D-08 26198.5 d= 0,ls=0.0,diis 2 -961.3133647812 6.20D-09 3.75D-07 8.15D-08 26289.6 Total DFT energy = -961.313364781233 One electron energy = -3851.830575365937 Coulomb energy = 1742.926712277487 Exchange-Corr. energy = -121.239381072727 Nuclear repulsion energy = 1268.829879379944 Numeric. integr. density = 126.000002218037 Total iterative time = 182.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.906052D+01 MO Center= 1.1D+00, 2.3D+00, 9.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552722 15 O s 389 0.463102 15 O s 397 0.048055 15 O s 223 0.029957 9 C s Vector 2 Occ=2.000000D+00 E=-1.904078D+01 MO Center= -2.3D+00, -2.7D+00, -8.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552702 3 O s 60 0.463230 3 O s 72 -0.059106 3 O s 68 0.045811 3 O s 43 0.039467 2 N s 44 -0.030218 2 N px Vector 3 Occ=2.000000D+00 E=-1.903970D+01 MO Center= -1.0D+00, 3.3D+00, 4.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552718 17 O s 447 0.463194 17 O s 459 -0.060559 17 O s 455 0.047738 17 O s 430 0.045283 16 N s Vector 4 Occ=2.000000D+00 E=-1.903741D+01 MO Center= -5.3D-01, -3.7D+00, -7.8D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552702 1 O s 2 0.463232 1 O s 14 -0.060837 1 O s 10 0.045982 1 O s 43 0.045698 2 N s Vector 5 Occ=2.000000D+00 E=-1.903670D+01 MO Center= -2.6D+00, 2.1D+00, -5.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552707 18 O s 476 0.463214 18 O s 488 -0.060144 18 O s 484 0.046837 18 O s 430 0.043706 16 N s 431 -0.028893 16 N px Vector 6 Occ=2.000000D+00 E=-1.903384D+01 MO Center= 3.4D+00, 9.3D-01, 1.0D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552695 13 O s 331 0.463241 13 O s 343 -0.059917 13 O s 339 0.045126 13 O s 314 0.042358 12 N s 316 0.033020 12 N py Vector 7 Occ=2.000000D+00 E=-1.903168D+01 MO Center= 3.2D+00, -1.2D+00, 1.2D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552698 14 O s 360 0.463240 14 O s 372 -0.057129 14 O s 368 0.045219 14 O s 314 0.041887 12 N s 316 -0.030255 12 N py Vector 8 Occ=2.000000D+00 E=-1.443415D+01 MO Center= -1.1D+00, -2.6D+00, -4.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559278 2 N s 31 0.457657 2 N s 39 0.054307 2 N s Vector 9 Occ=2.000000D+00 E=-1.443277D+01 MO Center= 2.7D+00, -1.2D-01, 9.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559283 12 N s 302 0.457663 12 N s 310 0.052098 12 N s Vector 10 Occ=2.000000D+00 E=-1.442934D+01 MO Center= -1.5D+00, 2.2D+00, -5.0D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559285 16 N s 418 0.457626 16 N s 426 0.054979 16 N s Vector 11 Occ=2.000000D+00 E=-1.018306D+01 MO Center= 6.3D-01, 1.1D+00, 4.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565316 9 C s 215 0.452709 9 C s 219 0.038552 9 C s 223 0.033180 9 C s Vector 12 Occ=2.000000D+00 E=-1.012283D+01 MO Center= 1.4D+00, -7.5D-02, 5.1D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.565162 10 C s 244 0.452384 10 C s 252 0.059768 10 C s 248 0.033619 10 C s 314 -0.030949 12 N s Vector 13 Occ=2.000000D+00 E=-1.012210D+01 MO Center= -6.8D-01, 1.1D+00, -8.0D-02, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565209 8 C s 186 0.452419 8 C s 194 0.059347 8 C s 190 0.031349 8 C s Vector 14 Occ=2.000000D+00 E=-1.011967D+01 MO Center= -5.2D-01, -1.4D+00, -2.6D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565054 4 C s 89 0.452306 4 C s 97 0.063629 4 C s 43 -0.032297 2 N s 93 0.031474 4 C s Vector 15 Occ=2.000000D+00 E=-1.010471D+01 MO Center= 7.3D-01, -1.3D+00, 2.6D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564914 11 C s 273 0.452419 11 C s 277 0.041110 11 C s 281 0.031748 11 C s Vector 16 Occ=2.000000D+00 E=-1.010365D+01 MO Center= -1.3D+00, -1.5D-01, -7.4D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565304 5 C s 118 0.452491 5 C s 126 0.038634 5 C s 122 0.036868 5 C s 165 -0.025563 7 C s Vector 17 Occ=2.000000D+00 E=-1.006743D+01 MO Center= -1.2D+00, -3.6D-02, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565200 7 C s 157 0.452924 7 C s 165 0.064583 7 C s 161 0.031091 7 C s 169 0.028145 7 C s Vector 18 Occ=2.000000D+00 E=-1.103726D+00 MO Center= -1.3D+00, -2.9D+00, -4.5D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.393029 2 N s 64 0.265000 3 O s 6 0.261510 1 O s 10 0.157924 1 O s 39 0.156745 2 N s 68 0.155901 3 O s 31 -0.139803 2 N s 43 0.106387 2 N s 30 -0.092531 2 N s 60 -0.091022 3 O s Vector 19 Occ=2.000000D+00 E=-1.100500D+00 MO Center= 3.0D+00, -1.0D-01, 1.0D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.391960 12 N s 335 0.268165 13 O s 364 0.255121 14 O s 310 0.163750 12 N s 339 0.156041 13 O s 368 0.151598 14 O s 302 -0.139806 12 N s 314 0.099608 12 N s 301 -0.092543 12 N s 331 -0.092017 13 O s Vector 20 Occ=2.000000D+00 E=-1.094235D+00 MO Center= -1.6D+00, 2.4D+00, -5.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.387596 16 N s 480 0.274867 18 O s 451 0.243627 17 O s 484 0.170782 18 O s 426 0.165894 16 N s 455 0.141234 17 O s 418 -0.137812 16 N s 430 0.116003 16 N s 476 -0.094903 18 O s 417 -0.091079 16 N s Vector 21 Occ=2.000000D+00 E=-9.854494D-01 MO Center= 7.6D-01, 2.1D+00, 7.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.476813 15 O s 397 0.333184 15 O s 389 -0.162482 15 O s 219 0.159601 9 C s 223 0.150289 9 C s 388 -0.105231 15 O s 480 -0.102449 18 O s 252 -0.095895 10 C s 225 -0.094860 9 C py 484 -0.077529 18 O s Vector 22 Occ=2.000000D+00 E=-9.284377D-01 MO Center= -1.3D+00, -3.0D+00, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.357196 1 O s 64 -0.355452 3 O s 10 0.269750 1 O s 68 -0.268171 3 O s 36 0.165524 2 N px 2 -0.122462 1 O s 60 0.121707 3 O s 32 0.115473 2 N px 37 -0.096165 2 N py 1 -0.079304 1 O s Vector 23 Occ=2.000000D+00 E=-9.234783D-01 MO Center= 3.0D+00, -1.1D-01, 1.0D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 364 -0.355415 14 O s 335 0.350120 13 O s 368 -0.263147 14 O s 339 0.256413 13 O s 308 0.204180 12 N py 304 0.142842 12 N py 360 0.121599 14 O s 331 -0.119547 13 O s 359 0.078746 14 O s 330 -0.077440 13 O s Vector 24 Occ=2.000000D+00 E=-9.148537D-01 MO Center= -1.4D+00, 2.5D+00, 8.2D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.376296 17 O s 480 -0.319831 18 O s 455 0.283640 17 O s 484 -0.247338 18 O s 423 0.138605 16 N px 447 -0.128251 17 O s 393 -0.118961 15 O s 476 0.109593 18 O s 424 0.101358 16 N py 419 0.096022 16 N px Vector 25 Occ=2.000000D+00 E=-7.903879D-01 MO Center= -5.9D-02, -1.9D-01, -3.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.221721 4 C s 277 0.197472 11 C s 248 0.196487 10 C s 190 0.195312 8 C s 122 0.175257 5 C s 219 0.133715 9 C s 393 -0.102567 15 O s 89 -0.081611 4 C s 252 0.078586 10 C s 397 -0.078433 15 O s Vector 26 Occ=2.000000D+00 E=-7.339129D-01 MO Center= -1.5D-01, 7.0D-01, 9.2D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.261270 8 C s 248 -0.199284 10 C s 430 -0.170183 16 N s 277 -0.163236 11 C s 422 0.141919 16 N s 480 -0.137569 18 O s 451 -0.135012 17 O s 424 -0.124873 16 N py 484 -0.117756 18 O s 194 0.113233 8 C s Vector 27 Occ=2.000000D+00 E=-7.211338D-01 MO Center= 1.5D-01, -7.1D-01, 2.9D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.253388 4 C s 248 -0.211427 10 C s 43 -0.156028 2 N s 219 -0.148022 9 C s 314 0.126502 12 N s 37 0.123743 2 N py 252 -0.122666 10 C s 35 0.119184 2 N s 64 -0.118618 3 O s 6 -0.109176 1 O s Vector 28 Occ=2.000000D+00 E=-6.524570D-01 MO Center= -1.0D+00, -1.2D-01, -1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.292748 7 C s 122 0.241081 5 C s 422 -0.136075 16 N s 169 0.124791 7 C s 43 0.120437 2 N s 430 0.116461 16 N s 35 -0.114027 2 N s 451 0.109815 17 O s 157 -0.106756 7 C s 6 0.099188 1 O s Vector 29 Occ=2.000000D+00 E=-6.196221D-01 MO Center= 8.0D-01, -1.3D-01, 3.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.221810 12 N s 219 -0.173908 9 C s 307 -0.149209 12 N px 335 -0.145501 13 O s 364 -0.145652 14 O s 249 0.144145 10 C px 277 -0.142776 11 C s 368 -0.134163 14 O s 35 0.133360 2 N s 339 -0.128809 13 O s Vector 30 Occ=2.000000D+00 E=-5.963246D-01 MO Center= 2.0D-01, -2.5D-01, 1.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 -0.284346 11 C s 219 0.279705 9 C s 35 0.168428 2 N s 250 0.124678 10 C py 64 -0.123900 3 O s 393 -0.115444 15 O s 68 -0.112825 3 O s 273 0.103052 11 C s 223 0.096352 9 C s 94 -0.095054 4 C px Vector 31 Occ=2.000000D+00 E=-5.517898D-01 MO Center= -7.5D-01, 1.3D-01, -1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.306407 7 C s 122 -0.207281 5 C s 422 0.115228 16 N s 157 -0.107600 7 C s 165 0.100108 7 C s 219 0.098068 9 C s 306 -0.098376 12 N s 126 -0.093848 5 C s 125 -0.093186 5 C pz 455 -0.093169 17 O s Vector 32 Occ=2.000000D+00 E=-5.105509D-01 MO Center= -3.4D-01, 1.4D+00, 1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.201700 16 N s 480 -0.171266 18 O s 484 -0.168143 18 O s 395 -0.149953 15 O py 190 -0.146375 8 C s 220 0.145466 9 C px 194 -0.127561 8 C s 455 -0.125514 17 O s 426 0.124454 16 N s 122 0.115318 5 C s Vector 33 Occ=2.000000D+00 E=-4.784913D-01 MO Center= 6.8D-01, -5.8D-01, 2.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.219347 12 N s 35 -0.182965 2 N s 339 -0.182570 13 O s 248 -0.178278 10 C s 68 0.171028 3 O s 335 -0.171880 13 O s 64 0.158777 3 O s 368 -0.155672 14 O s 364 -0.147609 14 O s 93 0.142299 4 C s Vector 34 Occ=2.000000D+00 E=-4.522239D-01 MO Center= -3.2D-01, -2.8D-01, 6.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.158600 3 O s 64 0.137108 3 O s 451 0.136351 17 O s 455 0.136973 17 O s 10 0.129142 1 O s 169 -0.129196 7 C s 35 -0.124332 2 N s 484 0.124715 18 O s 368 0.123731 14 O s 422 -0.118252 16 N s Vector 35 Occ=2.000000D+00 E=-4.409365D-01 MO Center= -6.1D-02, -2.4D-01, 1.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 395 0.183035 15 O py 10 0.179208 1 O s 6 0.165952 1 O s 399 0.128737 15 O py 391 0.126003 15 O py 37 0.124493 2 N py 277 -0.124178 11 C s 451 -0.123833 17 O s 455 -0.112637 17 O s 248 0.108428 10 C s Vector 36 Occ=2.000000D+00 E=-4.332215D-01 MO Center= 6.5D-01, 7.4D-01, 3.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 0.142386 13 O s 424 0.134470 16 N py 221 0.133094 9 C py 335 0.128397 13 O s 430 0.126297 16 N s 455 -0.122872 17 O s 250 -0.119198 10 C py 220 -0.110525 9 C px 278 0.106305 11 C px 451 -0.105017 17 O s Vector 37 Occ=2.000000D+00 E=-4.217966D-01 MO Center= -2.3D-01, -1.4D-01, 2.7D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.240121 7 C s 425 -0.175159 16 N pz 130 -0.151133 5 C s 38 -0.149056 2 N pz 126 0.144363 5 C s 309 -0.134606 12 N pz 43 0.128384 2 N s 133 0.124085 5 C pz 430 0.117581 16 N s 421 -0.114923 16 N pz Vector 38 Occ=2.000000D+00 E=-4.172412D-01 MO Center= -1.2D+00, -9.5D-01, -3.1D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.249217 2 N pz 34 0.163616 2 N pz 42 0.158276 2 N pz 425 -0.154331 16 N pz 9 0.127674 1 O pz 67 0.105850 3 O pz 421 -0.101328 16 N pz 429 -0.099891 16 N pz 13 0.095444 1 O pz 65 -0.092499 3 O px Vector 39 Occ=2.000000D+00 E=-4.123128D-01 MO Center= 2.0D+00, -3.2D-01, 7.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.199546 12 N px 309 -0.183661 12 N pz 303 0.132184 12 N px 313 -0.131884 12 N pz 367 -0.125154 14 O pz 368 -0.124085 14 O s 305 -0.120177 12 N pz 364 -0.106732 14 O s 338 -0.103455 13 O pz 366 0.096903 14 O py Vector 40 Occ=2.000000D+00 E=-4.107035D-01 MO Center= 7.2D-01, -4.0D-02, 3.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 0.202514 12 N pz 425 -0.165774 16 N pz 305 0.132926 12 N pz 368 -0.133532 14 O s 313 0.122463 12 N pz 364 -0.113174 14 O s 429 -0.109973 16 N pz 421 -0.108856 16 N pz 169 0.107533 7 C s 338 0.106065 13 O pz Vector 41 Occ=2.000000D+00 E=-4.056205D-01 MO Center= -1.3D+00, -2.0D-01, -3.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 0.182805 18 O s 423 0.177035 16 N px 36 -0.162083 2 N px 480 0.153755 18 O s 68 -0.151194 3 O s 64 -0.123875 3 O s 481 -0.118143 18 O px 419 0.117054 16 N px 93 0.114662 4 C s 32 -0.106604 2 N px Vector 42 Occ=2.000000D+00 E=-3.935753D-01 MO Center= -1.4D+00, -3.3D-01, -3.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.174059 1 O s 484 -0.172344 18 O s 68 -0.160789 3 O s 423 -0.155577 16 N px 36 -0.154501 2 N px 169 0.146781 7 C s 8 -0.140594 1 O py 481 0.134707 18 O px 455 0.133126 17 O s 65 0.131473 3 O px Vector 43 Occ=2.000000D+00 E=-3.903251D-01 MO Center= 2.2D+00, -1.0D-01, 7.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -0.243763 13 O s 308 0.223916 12 N py 335 -0.190517 13 O s 368 0.184075 14 O s 337 -0.162612 13 O py 316 -0.157956 12 N py 304 0.145772 12 N py 364 0.137417 14 O s 336 -0.133776 13 O px 366 -0.127079 14 O py Vector 44 Occ=2.000000D+00 E=-3.717373D-01 MO Center= -5.6D-01, 6.7D-01, -1.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.143160 15 O px 481 -0.135808 18 O px 397 0.134546 15 O s 124 0.127908 5 C py 484 0.126386 18 O s 393 0.120815 15 O s 430 0.113699 16 N s 398 0.109828 15 O px 190 0.105621 8 C s 425 0.103118 16 N pz Vector 45 Occ=2.000000D+00 E=-3.449205D-01 MO Center= -3.1D-01, -2.7D-01, -6.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 0.144993 7 C px 123 0.138260 5 C px 278 0.124418 11 C px 250 -0.118194 10 C py 158 0.104168 7 C px 147 -0.103377 6 H s 515 0.100713 20 H s 119 0.097243 5 C px 279 0.094070 11 C py 94 -0.091143 4 C px Vector 46 Occ=2.000000D+00 E=-3.284322D-01 MO Center= 1.4D-01, 3.2D-01, -1.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.132786 11 C py 396 0.127120 15 O pz 222 0.126009 9 C pz 250 -0.123285 10 C py 125 0.117697 5 C pz 400 0.112594 15 O pz 164 -0.110067 7 C pz 169 -0.110428 7 C s 395 -0.100077 15 O py 275 0.094924 11 C py Vector 47 Occ=2.000000D+00 E=-3.199550D-01 MO Center= 1.4D-01, 4.6D-01, -2.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.203745 15 O pz 400 0.169872 15 O pz 392 0.139700 15 O pz 163 -0.133582 7 C py 279 -0.123580 11 C py 221 -0.103999 9 C py 525 -0.101824 21 H s 535 0.098008 22 H s 159 -0.096188 7 C py 222 0.091782 9 C pz Vector 48 Occ=2.000000D+00 E=-3.122731D-01 MO Center= 1.3D-02, 1.0D+00, -3.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.215497 15 O px 398 0.172692 15 O px 390 0.149012 15 O px 505 0.135181 19 H s 222 -0.131538 9 C pz 397 0.129022 15 O s 164 -0.122356 7 C pz 396 -0.113020 15 O pz 400 -0.102261 15 O pz 125 0.101287 5 C pz Vector 49 Occ=2.000000D+00 E=-2.893948D-01 MO Center= -4.7D-01, 2.5D-01, -8.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.203036 7 C s 125 0.190051 5 C pz 164 -0.162047 7 C pz 515 0.151088 20 H s 430 -0.142581 16 N s 396 -0.131647 15 O pz 121 0.126728 5 C pz 162 0.126907 7 C px 130 0.117893 5 C s 168 -0.117468 7 C pz Vector 50 Occ=2.000000D+00 E=-2.710553D-01 MO Center= -8.4D-01, 5.6D-02, -1.2D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.191493 7 C py 525 0.164688 21 H s 124 -0.156400 5 C py 167 0.140735 7 C py 159 0.138356 7 C py 505 -0.132615 19 H s 128 -0.126624 5 C py 394 0.119668 15 O px 524 0.118956 21 H s 120 -0.105090 5 C py Vector 51 Occ=2.000000D+00 E=-2.566711D-01 MO Center= -8.0D-01, 1.9D-01, -9.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.193686 5 C px 162 -0.161991 7 C px 127 0.148029 5 C px 147 -0.148158 6 H s 515 -0.144812 20 H s 119 0.132997 5 C px 158 -0.116674 7 C px 166 -0.116298 7 C px 146 -0.113294 6 H s 514 -0.103666 20 H s Vector 52 Occ=2.000000D+00 E=-2.264664D-01 MO Center= 5.2D-01, -4.3D-01, 1.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.208983 11 C pz 251 0.170141 10 C pz 284 0.151483 11 C pz 169 -0.142834 7 C s 255 0.140660 10 C pz 276 0.137317 11 C pz 96 0.128266 4 C pz 396 -0.127609 15 O pz 400 -0.118934 15 O pz 247 0.111169 10 C pz Vector 53 Occ=2.000000D+00 E=-2.115729D-01 MO Center= -1.7D-01, 8.8D-01, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 0.220885 16 N s 452 -0.180837 17 O px 456 -0.169996 17 O px 169 0.163277 7 C s 336 0.151919 13 O px 453 0.151406 17 O py 482 0.150645 18 O py 486 0.140768 18 O py 457 0.137409 17 O py 340 0.136671 13 O px Vector 54 Occ=2.000000D+00 E=-2.020782D-01 MO Center= -1.4D+00, -1.2D+00, -3.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.252393 2 N s 66 -0.234115 3 O py 70 -0.220988 3 O py 8 -0.178240 1 O py 62 -0.164650 3 O py 430 -0.156549 16 N s 12 -0.154903 1 O py 482 -0.149963 18 O py 103 0.139891 4 C py 486 -0.139803 18 O py Vector 55 Occ=2.000000D+00 E=-2.008468D-01 MO Center= -1.6D+00, 1.9D+00, -5.7D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.273588 17 O pz 458 0.259001 17 O pz 483 -0.242328 18 O pz 487 -0.221604 18 O pz 450 0.188656 17 O pz 479 -0.166921 18 O pz 133 -0.107764 5 C pz 453 -0.105026 17 O py 481 0.099973 18 O px 457 -0.096308 17 O py Vector 56 Occ=2.000000D+00 E=-1.983931D-01 MO Center= -1.2D+00, -2.7D+00, -4.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.282624 1 O pz 67 -0.267209 3 O pz 13 0.259190 1 O pz 71 -0.247057 3 O pz 5 0.194567 1 O pz 63 -0.183783 3 O pz 65 0.126524 3 O px 69 0.114739 3 O px 7 -0.093021 1 O px 61 0.087751 3 O px Vector 57 Occ=2.000000D+00 E=-1.933355D-01 MO Center= 2.7D+00, -1.7D-01, 9.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 0.250757 14 O px 338 0.245161 13 O pz 314 0.236000 12 N s 369 0.232665 14 O px 342 0.223432 13 O pz 367 -0.182360 14 O pz 361 0.175285 14 O px 334 0.169335 13 O pz 257 -0.167275 10 C px 371 -0.168069 14 O pz Vector 58 Occ=2.000000D+00 E=-1.918742D-01 MO Center= 2.1D+00, 1.4D-01, 8.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 367 0.248856 14 O pz 371 0.229455 14 O pz 336 0.184609 13 O px 363 0.172229 14 O pz 340 0.161361 13 O px 252 0.158163 10 C s 338 -0.149146 13 O pz 482 -0.147755 18 O py 430 -0.144546 16 N s 365 0.141752 14 O px Vector 59 Occ=2.000000D+00 E=-1.824080D-01 MO Center= -8.2D-01, 1.8D+00, 1.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.289349 18 O py 486 0.274486 18 O py 452 0.228681 17 O px 456 0.211253 17 O px 478 0.201242 18 O py 488 -0.174529 18 O s 448 0.158840 17 O px 132 -0.151603 5 C py 431 -0.142477 16 N px 430 0.116473 16 N s Vector 60 Occ=2.000000D+00 E=-1.783780D-01 MO Center= -1.3D+00, -2.8D+00, -4.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.303276 3 O py 70 0.290167 3 O py 7 -0.266857 1 O px 11 -0.242389 1 O px 62 0.210706 3 O py 72 0.196349 3 O s 3 -0.187049 1 O px 44 0.184433 2 N px 14 -0.145766 1 O s 287 0.128378 11 C py Vector 61 Occ=2.000000D+00 E=-1.679667D-01 MO Center= 2.4D+00, 4.7D-01, 8.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.230366 13 O px 340 0.223409 13 O px 337 -0.213347 13 O py 365 -0.189774 14 O px 369 -0.189931 14 O px 341 -0.184336 13 O py 366 -0.177225 14 O py 316 0.166113 12 N py 332 0.158104 13 O px 333 -0.150869 13 O py Vector 62 Occ=2.000000D+00 E=-1.572951D-01 MO Center= -2.7D-01, 7.5D-01, 1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.197622 8 C pz 396 -0.185963 15 O pz 400 -0.181381 15 O pz 197 0.165154 8 C pz 201 0.139234 8 C pz 96 -0.130264 4 C pz 189 0.129784 8 C pz 392 -0.127320 15 O pz 222 0.120625 9 C pz 483 -0.120136 18 O pz Vector 63 Occ=2.000000D+00 E=-1.062147D-01 MO Center= 3.2D-02, -5.8D-02, 2.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 255 0.210713 10 C pz 251 0.205139 10 C pz 96 -0.172500 4 C pz 100 -0.171911 4 C pz 197 -0.162836 8 C pz 193 -0.156813 8 C pz 247 0.134660 10 C pz 259 0.115790 10 C pz 92 -0.112871 4 C pz 487 0.109084 18 O pz Vector 64 Occ=0.000000D+00 E= 8.701785D-03 MO Center= -5.2D-01, -1.0D+00, -8.0D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.238141 2 N pz 288 -0.231836 11 C pz 507 0.219669 19 H s 38 0.211777 2 N pz 284 -0.211839 11 C pz 43 0.206477 2 N s 71 -0.181245 3 O pz 131 -0.180054 5 C px 280 -0.177986 11 C pz 13 -0.166793 1 O pz Vector 65 Occ=0.000000D+00 E= 1.915780D-02 MO Center= 8.9D-01, 6.0D-01, 4.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 313 0.254312 12 N pz 309 0.223523 12 N pz 126 0.219202 5 C s 429 0.210084 16 N pz 149 -0.196580 6 H s 342 -0.186893 13 O pz 425 0.184569 16 N pz 226 -0.180314 9 C pz 371 -0.178263 14 O pz 338 -0.170998 13 O pz Vector 66 Occ=0.000000D+00 E= 7.421173D-02 MO Center= 1.5D-01, -1.2D-01, -4.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.013410 7 C s 130 -1.205115 5 C s 133 0.925073 5 C pz 527 -0.798791 21 H s 507 -0.793260 19 H s 172 0.469799 7 C pz 259 -0.403569 10 C pz 517 -0.390615 20 H s 165 0.379928 7 C s 200 0.373229 8 C py Vector 67 Occ=0.000000D+00 E= 8.942928D-02 MO Center= -4.5D-01, 2.9D-02, -2.2D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.814444 7 C s 133 4.375736 5 C pz 130 -3.863519 5 C s 517 -2.393516 20 H s 199 1.993509 8 C px 102 1.861570 4 C px 172 1.859097 7 C pz 131 -1.818140 5 C px 430 1.757302 16 N s 43 1.544876 2 N s Vector 68 Occ=0.000000D+00 E= 1.075837D-01 MO Center= -5.2D-01, 9.3D-01, -2.9D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.372692 7 C s 130 -4.301943 5 C s 149 2.746068 6 H s 314 -2.671779 12 N s 133 2.485685 5 C pz 200 2.489289 8 C py 131 2.254452 5 C px 229 -2.233329 9 C py 547 2.038956 23 H s 257 1.803481 10 C px Vector 69 Occ=0.000000D+00 E= 1.130236D-01 MO Center= 5.6D-01, -4.6D-01, -5.6D-02, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.697161 22 H s 287 5.311348 11 C py 229 3.330761 9 C py 103 -3.268532 4 C py 43 -2.450503 2 N s 286 -2.411645 11 C px 547 -2.317524 23 H s 527 -2.272696 21 H s 132 2.180488 5 C py 258 -2.146515 10 C py Vector 70 Occ=0.000000D+00 E= 1.142607D-01 MO Center= -1.6D+00, -2.7D-02, -1.4D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.561161 6 H s 131 3.150614 5 C px 517 -2.682886 20 H s 130 -2.260770 5 C s 430 2.075630 16 N s 169 1.743952 7 C s 507 1.629382 19 H s 256 -1.480875 10 C s 43 1.426800 2 N s 527 1.429750 21 H s Vector 71 Occ=0.000000D+00 E= 1.289649D-01 MO Center= -4.7D-01, -3.6D-01, -6.4D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.513592 7 C s 430 1.230290 16 N s 130 -1.189376 5 C s 104 1.103930 4 C pz 314 0.953440 12 N s 199 0.841426 8 C px 43 0.735234 2 N s 286 0.718912 11 C px 288 -0.683013 11 C pz 257 -0.678359 10 C px Vector 72 Occ=0.000000D+00 E= 1.330188D-01 MO Center= -1.3D+00, 4.5D-01, -2.0D+00, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 507 5.122592 19 H s 527 -2.841083 21 H s 547 2.338928 23 H s 149 -2.104480 6 H s 171 1.904547 7 C py 131 -1.847348 5 C px 169 -1.783678 7 C s 517 -1.770429 20 H s 229 -1.523258 9 C py 199 -1.238883 8 C px Vector 73 Occ=0.000000D+00 E= 1.343356D-01 MO Center= -4.3D-02, -4.9D-01, -9.0D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 5.218513 22 H s 131 -4.381909 5 C px 527 4.263093 21 H s 517 -4.115562 20 H s 149 -3.332351 6 H s 287 2.769112 11 C py 170 2.388108 7 C px 286 -2.311657 11 C px 430 2.188043 16 N s 43 2.002973 2 N s Vector 74 Occ=0.000000D+00 E= 1.506969D-01 MO Center= 7.7D-01, -2.6D-01, 6.9D-02, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.775865 10 C px 169 8.092122 7 C s 199 6.655966 8 C px 102 6.376845 4 C px 43 6.192116 2 N s 430 5.992502 16 N s 314 -5.665237 12 N s 130 -4.780862 5 C s 103 4.328378 4 C py 133 3.391801 5 C pz Vector 75 Occ=0.000000D+00 E= 1.559664D-01 MO Center= -8.8D-01, 2.7D-01, -5.1D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.670806 7 C s 130 -7.520252 5 C s 430 7.127777 16 N s 43 6.977534 2 N s 102 4.694411 4 C px 199 4.132883 8 C px 133 4.060458 5 C pz 256 -3.672008 10 C s 101 -3.404593 4 C s 198 -3.318111 8 C s Vector 76 Occ=0.000000D+00 E= 1.616462D-01 MO Center= -4.8D-01, 7.9D-02, -2.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.948760 7 C s 133 12.689283 5 C pz 130 -11.483843 5 C s 172 8.257212 7 C pz 199 6.063080 8 C px 102 6.020031 4 C px 131 -5.726019 5 C px 149 -4.975294 6 H s 430 4.647291 16 N s 43 4.479661 2 N s Vector 77 Occ=0.000000D+00 E= 1.711671D-01 MO Center= -4.3D-01, -1.6D-01, -9.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 5.356140 5 C py 171 -3.794142 7 C py 314 -2.579666 12 N s 527 2.496724 21 H s 257 2.184917 10 C px 14 2.171513 1 O s 229 -2.134599 9 C py 45 2.068439 2 N py 102 2.064880 4 C px 133 1.929528 5 C pz Vector 78 Occ=0.000000D+00 E= 1.730392D-01 MO Center= -6.7D-01, -3.0D-02, -1.7D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 7.754029 8 C py 430 -7.070904 16 N s 103 6.637469 4 C py 43 4.824664 2 N s 527 -4.506566 21 H s 132 -4.140445 5 C py 199 -3.932507 8 C px 507 3.941548 19 H s 537 3.620451 22 H s 171 3.272594 7 C py Vector 79 Occ=0.000000D+00 E= 1.875384D-01 MO Center= 2.7D-01, 2.0D-01, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.221424 7 C s 229 -4.063210 9 C py 537 -3.107495 22 H s 200 2.960594 8 C py 430 -2.599657 16 N s 43 -2.158412 2 N s 401 2.079181 15 O s 256 1.766389 10 C s 287 -1.728065 11 C py 133 1.645316 5 C pz Vector 80 Occ=0.000000D+00 E= 1.883753D-01 MO Center= 5.9D-01, -2.1D-01, -6.4D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.213341 7 C s 130 -8.152864 5 C s 133 6.477589 5 C pz 199 4.513220 8 C px 102 3.827368 4 C px 430 3.725346 16 N s 172 3.516795 7 C pz 198 -3.444661 8 C s 101 -3.368159 4 C s 256 -3.264725 10 C s Vector 81 Occ=0.000000D+00 E= 2.003743D-01 MO Center= 4.1D-01, 6.7D-01, -6.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.971916 12 N s 132 5.158413 5 C py 257 -5.080526 10 C px 229 4.634470 9 C py 169 4.059041 7 C s 103 -3.660258 4 C py 287 3.612705 11 C py 343 -3.559306 13 O s 228 3.432019 9 C px 537 2.838596 22 H s Vector 82 Occ=0.000000D+00 E= 2.037067D-01 MO Center= 1.3D-02, -1.4D-01, 4.6D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.388663 2 N s 169 -5.965301 7 C s 103 3.228458 4 C py 230 3.014930 9 C pz 14 -2.962505 1 O s 132 2.741941 5 C py 102 2.541610 4 C px 517 2.429931 20 H s 72 -2.256375 3 O s 287 -2.261046 11 C py Vector 83 Occ=0.000000D+00 E= 2.079225D-01 MO Center= -6.7D-01, 3.2D-02, -3.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.598032 7 C s 132 -3.787798 5 C py 133 3.042146 5 C pz 287 -2.990769 11 C py 43 2.913600 2 N s 259 -2.832024 10 C pz 527 -2.748627 21 H s 200 2.707195 8 C py 430 -2.678792 16 N s 229 -2.569447 9 C py Vector 84 Occ=0.000000D+00 E= 2.090032D-01 MO Center= 1.0D-01, -3.2D-01, -4.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.950048 7 C s 314 7.675823 12 N s 133 5.307575 5 C pz 257 -5.283708 10 C px 131 -4.291347 5 C px 130 -4.181900 5 C s 43 2.782393 2 N s 517 -2.507070 20 H s 170 2.437753 7 C px 228 2.429274 9 C px Vector 85 Occ=0.000000D+00 E= 2.179906D-01 MO Center= -1.9D-01, -7.0D-01, -2.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.992725 7 C s 130 -7.078670 5 C s 199 5.500840 8 C px 287 4.668727 11 C py 537 4.318616 22 H s 149 4.109750 6 H s 257 3.906839 10 C px 430 3.720053 16 N s 133 3.467860 5 C pz 314 -3.262675 12 N s Vector 86 Occ=0.000000D+00 E= 2.202606D-01 MO Center= -7.2D-01, -2.5D-01, -3.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 5.376510 5 C px 430 -5.024842 16 N s 287 -4.749540 11 C py 201 3.906460 8 C pz 286 3.919950 11 C px 149 3.279211 6 H s 537 -3.267529 22 H s 133 -3.179657 5 C pz 169 -3.172257 7 C s 507 3.102414 19 H s Vector 87 Occ=0.000000D+00 E= 2.265124D-01 MO Center= -5.6D-01, 2.8D-01, -5.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.241490 7 C s 130 -10.762267 5 C s 172 5.513832 7 C pz 133 5.175861 5 C pz 131 4.820222 5 C px 198 -4.249488 8 C s 101 -3.755370 4 C s 227 -3.710343 9 C s 285 -3.694337 11 C s 102 3.637489 4 C px Vector 88 Occ=0.000000D+00 E= 2.278177D-01 MO Center= -1.4D-01, -5.9D-01, -5.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 -6.402666 11 C py 43 6.240650 2 N s 537 -5.980205 22 H s 169 5.693357 7 C s 286 5.340051 11 C px 131 4.746893 5 C px 149 4.718221 6 H s 103 4.327495 4 C py 104 3.147245 4 C pz 257 -2.823754 10 C px Vector 89 Occ=0.000000D+00 E= 2.354035D-01 MO Center= 1.4D-01, -5.1D-01, 1.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.317414 12 N s 229 6.548502 9 C py 257 -5.340249 10 C px 259 -5.330213 10 C pz 430 5.057228 16 N s 102 -4.989300 4 C px 169 -4.723283 7 C s 200 -4.024285 8 C py 372 -3.661141 14 O s 488 -3.678075 18 O s Vector 90 Occ=0.000000D+00 E= 2.434496D-01 MO Center= 4.5D-01, 1.3D-01, -5.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.902376 7 C s 200 8.826977 8 C py 133 7.795428 5 C pz 430 -5.347357 16 N s 130 -5.258593 5 C s 229 -5.237162 9 C py 201 -4.651854 8 C pz 517 4.065994 20 H s 258 3.706172 10 C py 170 -3.505775 7 C px Vector 91 Occ=0.000000D+00 E= 2.455945D-01 MO Center= -1.9D-01, 5.4D-01, -4.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.612494 7 C s 201 5.359212 8 C pz 131 4.973849 5 C px 230 -4.843521 9 C pz 314 4.597007 12 N s 259 4.314571 10 C pz 488 4.255308 18 O s 430 -4.165593 16 N s 517 4.161747 20 H s 507 -3.954329 19 H s Vector 92 Occ=0.000000D+00 E= 2.468733D-01 MO Center= 2.7D-01, 3.6D-01, -3.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.443665 2 N s 314 6.506780 12 N s 131 -5.292449 5 C px 170 4.479263 7 C px 102 4.441401 4 C px 430 4.409840 16 N s 517 -4.091213 20 H s 200 -3.775595 8 C py 201 3.754485 8 C pz 130 -3.533478 5 C s Vector 93 Occ=0.000000D+00 E= 2.514442D-01 MO Center= -8.9D-01, -2.8D-01, -1.1D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.960127 7 C s 130 -7.292202 5 C s 527 6.856257 21 H s 133 6.246212 5 C pz 14 -5.662645 1 O s 43 5.300212 2 N s 171 -4.962424 7 C py 72 4.752039 3 O s 172 4.762087 7 C pz 104 4.637217 4 C pz Vector 94 Occ=0.000000D+00 E= 2.536416D-01 MO Center= 3.3D-01, 3.9D-01, -2.4D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.964011 16 N s 316 7.480612 12 N py 343 -6.858357 13 O s 229 6.506084 9 C py 258 -6.081500 10 C py 459 -5.986325 17 O s 200 -5.780948 8 C py 287 5.661533 11 C py 133 -5.032493 5 C pz 372 4.961008 14 O s Vector 95 Occ=0.000000D+00 E= 2.567266D-01 MO Center= -3.4D-01, 1.1D-01, 1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.603640 7 C s 257 8.356807 10 C px 133 8.283812 5 C pz 199 7.668003 8 C px 43 -6.573715 2 N s 103 -5.973142 4 C py 229 5.586690 9 C py 314 -5.166208 12 N s 149 5.075361 6 H s 130 -4.875064 5 C s Vector 96 Occ=0.000000D+00 E= 2.608301D-01 MO Center= 5.7D-01, -7.2D-01, -3.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.655780 12 N s 169 -8.411759 7 C s 537 -6.348769 22 H s 287 -5.684773 11 C py 430 5.405561 16 N s 200 -4.205386 8 C py 488 -4.221747 18 O s 199 3.919881 8 C px 228 -3.782393 9 C px 372 -3.530861 14 O s Vector 97 Occ=0.000000D+00 E= 2.641793D-01 MO Center= -1.2D-01, 1.0D-01, -3.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.159978 7 C s 257 -11.564551 10 C px 131 10.472058 5 C px 228 10.352449 9 C px 314 9.395484 12 N s 133 8.940130 5 C pz 286 8.340339 11 C px 102 -6.420851 4 C px 199 -5.953612 8 C px 72 5.888132 3 O s Vector 98 Occ=0.000000D+00 E= 2.733521D-01 MO Center= -4.2D-01, -1.1D-02, -4.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.388570 7 C s 130 -8.958270 5 C s 103 -7.046492 4 C py 172 6.051951 7 C pz 314 -5.054104 12 N s 287 4.738650 11 C py 133 4.403369 5 C pz 104 4.314511 4 C pz 459 4.239567 17 O s 488 -4.111783 18 O s Vector 99 Occ=0.000000D+00 E= 2.791330D-01 MO Center= -6.1D-01, 3.5D-01, -9.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.879660 16 N s 200 -11.051844 8 C py 43 -10.134732 2 N s 103 -9.555648 4 C py 199 7.550578 8 C px 459 -5.659012 17 O s 169 5.612994 7 C s 132 4.692851 5 C py 14 4.479741 1 O s 130 -3.791840 5 C s Vector 100 Occ=0.000000D+00 E= 2.834692D-01 MO Center= -3.1D-01, 1.6D-01, -6.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.953007 7 C s 316 -8.118822 12 N py 132 -6.943012 5 C py 200 5.993189 8 C py 372 -5.977436 14 O s 343 5.729811 13 O s 133 5.699520 5 C pz 131 -5.312215 5 C px 130 -5.252988 5 C s 172 5.032661 7 C pz Vector 101 Occ=0.000000D+00 E= 2.864489D-01 MO Center= -7.5D-01, -3.1D-01, -2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 42.325086 7 C s 130 -23.246811 5 C s 43 22.847220 2 N s 133 21.157317 5 C pz 430 17.150834 16 N s 102 12.009141 4 C px 199 10.751367 8 C px 172 10.613595 7 C pz 256 -9.933374 10 C s 101 -9.123157 4 C s Vector 102 Occ=0.000000D+00 E= 2.926806D-01 MO Center= -2.7D-01, -7.6D-02, -4.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.037021 7 C s 314 -9.806886 12 N s 43 8.790728 2 N s 14 -6.516738 1 O s 103 6.403957 4 C py 257 6.319211 10 C px 45 -5.030265 2 N py 172 4.950378 7 C pz 372 4.909177 14 O s 133 4.676512 5 C pz Vector 103 Occ=0.000000D+00 E= 2.939900D-01 MO Center= -6.8D-01, -6.5D-01, -7.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.420583 7 C s 133 10.901011 5 C pz 314 -10.166011 12 N s 43 -9.424375 2 N s 103 -8.854970 4 C py 257 7.084901 10 C px 199 5.991273 8 C px 200 -5.917937 8 C py 132 5.720801 5 C py 459 -5.110093 17 O s Vector 104 Occ=0.000000D+00 E= 2.969635D-01 MO Center= 6.0D-01, -1.4D-01, 5.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 16.844544 12 N s 257 -15.165043 10 C px 43 -14.864604 2 N s 103 -10.989702 4 C py 104 -9.044719 4 C pz 102 -8.545501 4 C px 259 -8.355177 10 C pz 343 -7.194598 13 O s 287 6.944150 11 C py 258 -6.789926 10 C py Vector 105 Occ=0.000000D+00 E= 3.009879D-01 MO Center= -2.1D-01, -2.4D-01, -2.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.080147 10 C px 430 13.414881 16 N s 314 -11.605515 12 N s 199 10.779080 8 C px 102 8.594551 4 C px 43 7.731235 2 N s 133 7.679883 5 C pz 169 7.482701 7 C s 286 -7.159894 11 C px 488 -6.081844 18 O s Vector 106 Occ=0.000000D+00 E= 3.050931D-01 MO Center= -2.7D-01, -6.1D-01, -3.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.472901 7 C s 133 15.018957 5 C pz 130 -10.941601 5 C s 102 9.381807 4 C px 44 -8.813826 2 N px 72 -8.128472 3 O s 14 5.374956 1 O s 43 4.949658 2 N s 200 4.945389 8 C py 199 4.584901 8 C px Vector 107 Occ=0.000000D+00 E= 3.116399D-01 MO Center= 2.5D-01, 7.6D-02, 3.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.602740 12 N s 43 -12.134922 2 N s 257 -11.674145 10 C px 169 9.629499 7 C s 103 -7.637651 4 C py 200 7.587276 8 C py 133 6.981811 5 C pz 102 -6.711319 4 C px 430 -6.528690 16 N s 132 -6.211322 5 C py Vector 108 Occ=0.000000D+00 E= 3.171080D-01 MO Center= -3.4D-01, -1.1D-01, 2.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.394889 16 N s 200 -11.694053 8 C py 199 11.079481 8 C px 286 9.745899 11 C px 488 -9.416902 18 O s 258 -8.791853 10 C py 316 8.647564 12 N py 431 -7.503925 16 N px 229 7.410579 9 C py 44 7.200363 2 N px Vector 109 Occ=0.000000D+00 E= 3.239490D-01 MO Center= -1.7D-01, -8.3D-02, -2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.993750 7 C s 430 17.964645 16 N s 130 -13.324302 5 C s 199 10.919565 8 C px 102 10.214970 4 C px 133 10.170530 5 C pz 131 -8.843237 5 C px 200 -6.833067 8 C py 172 6.244393 7 C pz 256 -5.483864 10 C s Vector 110 Occ=0.000000D+00 E= 3.291015D-01 MO Center= -5.1D-01, -9.4D-02, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.149683 5 C py 43 -8.669080 2 N s 103 -7.465663 4 C py 200 -7.053308 8 C py 14 6.439502 1 O s 459 -6.055171 17 O s 316 -5.651635 12 N py 431 5.405210 16 N px 228 5.175282 9 C px 372 -5.190111 14 O s Vector 111 Occ=0.000000D+00 E= 3.314850D-01 MO Center= -1.3D-01, -9.0D-02, -2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.565488 7 C s 43 16.055749 2 N s 130 -10.129506 5 C s 133 7.479352 5 C pz 199 6.793525 8 C px 172 5.094988 7 C pz 256 -4.780495 10 C s 316 4.722650 12 N py 103 4.653907 4 C py 102 4.594103 4 C px Vector 112 Occ=0.000000D+00 E= 3.392339D-01 MO Center= 2.9D-01, 4.0D-01, -2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.328965 7 C s 430 8.299610 16 N s 199 6.790570 8 C px 229 6.643010 9 C py 258 -5.925612 10 C py 130 -5.501653 5 C s 200 -5.004228 8 C py 316 5.016658 12 N py 343 -4.637713 13 O s 459 -4.441038 17 O s Vector 113 Occ=0.000000D+00 E= 3.459381D-01 MO Center= 1.4D-01, -2.6D-02, 2.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.489658 7 C s 430 8.077113 16 N s 133 6.994766 5 C pz 286 4.502335 11 C px 104 -4.345684 4 C pz 200 -4.274007 8 C py 130 -3.761679 5 C s 201 -3.748679 8 C pz 102 -3.592108 4 C px 343 -3.531071 13 O s Vector 114 Occ=0.000000D+00 E= 3.524724D-01 MO Center= 9.5D-01, -3.7D-02, 8.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.832608 7 C s 314 8.768663 12 N s 430 6.670929 16 N s 133 6.160335 5 C pz 372 -6.014384 14 O s 130 -5.834263 5 C s 132 -5.751697 5 C py 316 -5.344458 12 N py 257 -4.769455 10 C px 488 -4.219847 18 O s Vector 115 Occ=0.000000D+00 E= 3.535422D-01 MO Center= 2.3D-01, -1.8D-01, 3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.305659 7 C s 133 10.786066 5 C pz 228 7.884603 9 C px 430 -6.042483 16 N s 229 -5.856218 9 C py 130 -5.815555 5 C s 488 5.803634 18 O s 431 5.701711 16 N px 200 5.475689 8 C py 316 -5.399815 12 N py Vector 116 Occ=0.000000D+00 E= 3.566639D-01 MO Center= 2.5D-01, 5.4D-01, 3.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.759482 16 N s 169 9.643038 7 C s 314 7.623323 12 N s 257 -6.884090 10 C px 43 6.457551 2 N s 130 -6.128647 5 C s 228 6.019633 9 C px 229 4.861487 9 C py 259 -4.879282 10 C pz 133 4.649350 5 C pz Vector 117 Occ=0.000000D+00 E= 3.648807D-01 MO Center= -5.5D-01, 2.0D-01, 5.4D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.767111 16 N s 200 -7.944148 8 C py 43 -7.336408 2 N s 104 -5.948616 4 C pz 229 5.853156 9 C py 103 -5.728700 4 C py 171 5.682939 7 C py 258 -5.407211 10 C py 287 5.328935 11 C py 201 5.126323 8 C pz Vector 118 Occ=0.000000D+00 E= 3.692537D-01 MO Center= -4.2D-01, -1.7D-01, 3.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 13.438615 5 C py 43 11.727595 2 N s 430 -9.937106 16 N s 431 8.204465 16 N px 199 -7.505553 8 C px 488 7.516747 18 O s 257 -6.968472 10 C px 169 -6.460801 7 C s 432 6.441824 16 N py 228 5.548231 9 C px Vector 119 Occ=0.000000D+00 E= 3.731255D-01 MO Center= 9.5D-02, -4.6D-01, -1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.991447 2 N s 169 12.843162 7 C s 130 -11.121577 5 C s 102 10.876852 4 C px 314 10.433518 12 N s 103 8.860173 4 C py 430 8.545440 16 N s 256 -7.872167 10 C s 72 -6.710957 3 O s 287 -6.644581 11 C py Vector 120 Occ=0.000000D+00 E= 3.755567D-01 MO Center= -3.8D-01, -2.3D-01, 6.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.952998 16 N s 132 -7.315456 5 C py 44 6.268454 2 N px 229 -5.491855 9 C py 14 -5.360895 1 O s 43 4.910658 2 N s 286 4.701158 11 C px 287 4.333799 11 C py 45 -4.120813 2 N py 257 -4.088519 10 C px Vector 121 Occ=0.000000D+00 E= 3.824046D-01 MO Center= 2.4D-01, 1.1D-01, -3.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.115879 7 C s 430 -3.728984 16 N s 172 3.553103 7 C pz 286 -3.563408 11 C px 516 -3.566748 20 H s 223 3.543559 9 C s 317 -3.324864 12 N pz 43 -3.079132 2 N s 259 2.905495 10 C pz 431 2.728101 16 N px Vector 122 Occ=0.000000D+00 E= 3.900128D-01 MO Center= 3.8D-01, -1.9D-01, 2.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 287 6.332409 11 C py 169 5.305183 7 C s 430 4.697096 16 N s 132 4.556487 5 C py 258 -4.384043 10 C py 229 4.286705 9 C py 537 4.225874 22 H s 130 -3.926015 5 C s 288 -3.907551 11 C pz 104 3.786677 4 C pz Vector 123 Occ=0.000000D+00 E= 3.939327D-01 MO Center= -7.5D-01, -3.2D-01, -2.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.385474 7 C s 131 -6.367103 5 C px 132 -6.100670 5 C py 149 -5.140613 6 H s 200 5.149756 8 C py 133 4.280072 5 C pz 148 -3.560330 6 H s 44 3.273903 2 N px 43 -3.171726 2 N s 286 2.779963 11 C px Vector 124 Occ=0.000000D+00 E= 4.005989D-01 MO Center= 1.5D-01, -9.2D-02, 3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.500767 7 C s 130 -6.826022 5 C s 287 5.321202 11 C py 133 4.990334 5 C pz 131 4.594259 5 C px 537 4.020455 22 H s 230 -3.918430 9 C pz 285 -3.935202 11 C s 201 3.684743 8 C pz 257 3.293408 10 C px Vector 125 Occ=0.000000D+00 E= 4.064071D-01 MO Center= -2.2D-01, 7.5D-01, 2.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.878923 7 C s 132 9.019869 5 C py 43 7.507455 2 N s 287 6.197591 11 C py 133 5.782993 5 C pz 103 -5.732286 4 C py 130 -4.805964 5 C s 229 4.829096 9 C py 259 -4.783096 10 C pz 316 4.751647 12 N py Vector 126 Occ=0.000000D+00 E= 4.087053D-01 MO Center= 1.9D-01, 1.9D-01, 3.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.880943 7 C s 130 -9.735825 5 C s 229 -9.407927 9 C py 133 8.769220 5 C pz 200 7.732790 8 C py 259 -5.625919 10 C pz 44 -5.307583 2 N px 132 -5.204666 5 C py 316 -5.192362 12 N py 102 4.991973 4 C px Vector 127 Occ=0.000000D+00 E= 4.104205D-01 MO Center= -2.6D-01, 4.0D-01, -1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 6.252773 5 C px 286 4.813363 11 C px 171 -4.410577 7 C py 488 -4.216117 18 O s 431 -4.087906 16 N px 102 -4.029742 4 C px 44 3.773017 2 N px 14 -3.419616 1 O s 507 -3.352441 19 H s 149 3.314498 6 H s Vector 128 Occ=0.000000D+00 E= 4.136676D-01 MO Center= -4.2D-02, -8.0D-02, -3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.508291 7 C s 286 8.825475 11 C px 199 6.823498 8 C px 104 6.161000 4 C pz 130 -4.759805 5 C s 102 -4.637021 4 C px 537 -4.557822 22 H s 431 -4.332083 16 N px 401 -4.171727 15 O s 200 -3.803637 8 C py Vector 129 Occ=0.000000D+00 E= 4.171183D-01 MO Center= 2.0D-01, 5.2D-01, 3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 11.481275 5 C px 286 10.962770 11 C px 102 -9.322311 4 C px 199 -9.200069 8 C px 169 9.006542 7 C s 257 -8.129654 10 C px 228 7.615623 9 C px 44 6.621028 2 N px 316 6.478634 12 N py 72 6.162941 3 O s Vector 130 Occ=0.000000D+00 E= 4.208454D-01 MO Center= -5.2D-01, -8.9D-02, -7.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.314539 7 C s 130 -11.523099 5 C s 430 7.297408 16 N s 172 6.200658 7 C pz 259 -5.292992 10 C pz 101 -4.924053 4 C s 198 -4.822327 8 C s 133 4.723812 5 C pz 43 4.673216 2 N s 256 -4.623424 10 C s Vector 131 Occ=0.000000D+00 E= 4.318342D-01 MO Center= -2.4D-01, 1.0D+00, 2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 12.393275 8 C px 228 -10.588416 9 C px 133 9.530400 5 C pz 257 9.417998 10 C px 201 -9.307537 8 C pz 102 7.733099 4 C px 286 -7.261957 11 C px 431 -6.583187 16 N px 230 5.662157 9 C pz 131 -5.348785 5 C px Vector 132 Occ=0.000000D+00 E= 4.335625D-01 MO Center= -1.8D-01, 2.0D-01, -1.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.397676 7 C s 316 -7.898600 12 N py 130 -5.671098 5 C s 43 5.451521 2 N s 258 5.380225 10 C py 433 5.329141 16 N pz 102 5.239426 4 C px 229 -5.250442 9 C py 200 4.620511 8 C py 343 4.589605 13 O s Vector 133 Occ=0.000000D+00 E= 4.353444D-01 MO Center= 7.3D-01, 1.6D-01, 3.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 8.953213 12 N py 200 -8.298456 8 C py 169 8.222880 7 C s 132 7.866645 5 C py 430 7.441437 16 N s 44 -6.603981 2 N px 258 -5.719525 10 C py 103 -5.351992 4 C py 343 -5.166529 13 O s 432 5.045432 16 N py Vector 134 Occ=0.000000D+00 E= 4.368724D-01 MO Center= -4.6D-01, -2.2D-01, -1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 13.208418 8 C py 132 -10.975837 5 C py 432 -9.451717 16 N py 103 8.601059 4 C py 104 8.483616 4 C pz 169 5.613568 7 C s 130 -5.476769 5 C s 288 -5.222143 11 C pz 45 -4.989437 2 N py 102 4.935919 4 C px Vector 135 Occ=0.000000D+00 E= 4.404458D-01 MO Center= 3.5D-01, -1.6D-01, -1.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.092893 7 C s 102 12.383628 4 C px 199 11.796068 8 C px 130 -9.982588 5 C s 259 9.704606 10 C pz 201 9.519457 8 C pz 257 9.538165 10 C px 230 -9.255695 9 C pz 44 -8.319982 2 N px 430 7.618292 16 N s Vector 136 Occ=0.000000D+00 E= 4.426557D-01 MO Center= -4.3D-01, 8.6D-01, 2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 8.677437 23 H s 229 8.396595 9 C py 257 8.354508 10 C px 286 -7.843858 11 C px 401 -7.038800 15 O s 228 -5.781470 9 C px 200 -5.601547 8 C py 199 5.511232 8 C px 102 5.209610 4 C px 459 -4.822648 17 O s Vector 137 Occ=0.000000D+00 E= 4.473715D-01 MO Center= 2.5D-01, -3.2D-01, 2.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.834376 10 C px 287 -8.469722 11 C py 103 8.382340 4 C py 169 -7.815559 7 C s 315 -6.159330 12 N px 130 5.603122 5 C s 314 5.217231 12 N s 228 -4.946260 9 C px 200 -4.883040 8 C py 133 -4.708087 5 C pz Vector 138 Occ=0.000000D+00 E= 4.495201D-01 MO Center= 3.9D-01, -1.1D-01, 3.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.643841 7 C s 130 -10.096119 5 C s 133 8.394276 5 C pz 286 8.277243 11 C px 132 7.991018 5 C py 103 -7.735874 4 C py 316 7.656303 12 N py 287 7.437733 11 C py 43 6.972445 2 N s 314 -6.102972 12 N s Vector 139 Occ=0.000000D+00 E= 4.591698D-01 MO Center= -1.5D-01, -7.9D-01, -2.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.610116 5 C py 169 -12.013042 7 C s 45 8.903876 2 N py 229 8.423642 9 C py 103 -7.816216 4 C py 287 7.622934 11 C py 14 7.511629 1 O s 257 6.893038 10 C px 315 -6.503018 12 N px 258 -6.434770 10 C py Vector 140 Occ=0.000000D+00 E= 4.601432D-01 MO Center= 3.6D-01, -2.6D-01, 1.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 258 8.759557 10 C py 316 -7.917565 12 N py 287 -5.990864 11 C py 228 5.724974 9 C px 401 -5.289653 15 O s 229 -5.238878 9 C py 431 4.970601 16 N px 343 4.920062 13 O s 169 -4.428987 7 C s 488 4.219909 18 O s Vector 141 Occ=0.000000D+00 E= 4.644405D-01 MO Center= -4.8D-02, -1.7D-01, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 12.687645 5 C py 44 -7.318477 2 N px 316 -7.262735 12 N py 286 -7.210373 11 C px 104 5.929913 4 C pz 102 5.878384 4 C px 200 -5.899408 8 C py 343 5.721758 13 O s 430 -5.638996 16 N s 432 5.427670 16 N py Vector 142 Occ=0.000000D+00 E= 4.739853D-01 MO Center= 4.1D-01, 3.9D-02, 1.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 10.431942 15 O s 169 9.517202 7 C s 257 -9.485130 10 C px 546 -8.373304 23 H s 44 8.004665 2 N px 228 8.035648 9 C px 315 7.386125 12 N px 97 -6.197911 4 C s 102 -5.862688 4 C px 286 5.627847 11 C px Vector 143 Occ=0.000000D+00 E= 4.768571D-01 MO Center= 1.2D-02, -5.4D-01, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.667666 7 C s 43 10.186261 2 N s 130 -9.622889 5 C s 430 9.172782 16 N s 133 7.409799 5 C pz 252 -6.920979 10 C s 14 -6.353583 1 O s 45 -5.970316 2 N py 228 5.679203 9 C px 287 5.298425 11 C py Vector 144 Occ=0.000000D+00 E= 4.858795D-01 MO Center= -7.9D-02, 1.1D+00, 1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 10.304996 8 C px 200 -9.669809 8 C py 194 8.795321 8 C s 432 8.723203 16 N py 430 8.539676 16 N s 431 -7.285217 16 N px 169 7.169265 7 C s 228 -6.302239 9 C px 546 -5.504382 23 H s 133 5.211061 5 C pz Vector 145 Occ=0.000000D+00 E= 4.966511D-01 MO Center= 5.7D-01, 1.2D-01, 1.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 12.263429 11 C px 102 -10.093355 4 C px 257 -9.254948 10 C px 200 -8.325458 8 C py 229 7.927813 9 C py 258 -7.872240 10 C py 132 7.758942 5 C py 316 7.667495 12 N py 44 7.048568 2 N px 287 6.904293 11 C py Vector 146 Occ=0.000000D+00 E= 5.015305D-01 MO Center= 2.5D-01, 1.4D-02, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.482206 7 C s 314 15.217858 12 N s 43 11.438358 2 N s 130 -11.192492 5 C s 228 8.139263 9 C px 372 -8.078908 14 O s 257 -7.925956 10 C px 133 7.807111 5 C pz 343 -6.614876 13 O s 102 5.572330 4 C px Vector 147 Occ=0.000000D+00 E= 5.059922D-01 MO Center= 2.4D-01, -6.4D-01, -8.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 23.489267 2 N s 314 12.637572 12 N s 257 -12.112168 10 C px 132 9.263157 5 C py 287 8.937606 11 C py 229 8.706641 9 C py 72 -8.125499 3 O s 315 7.824739 12 N px 258 -7.485107 10 C py 343 -7.097006 13 O s Vector 148 Occ=0.000000D+00 E= 5.153901D-01 MO Center= 3.4D-01, 4.4D-02, 1.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 23.422632 12 N s 169 20.276410 7 C s 430 -14.211392 16 N s 43 -13.901939 2 N s 133 10.925726 5 C pz 257 -10.943117 10 C px 200 9.728701 8 C py 130 -9.362341 5 C s 372 -8.579472 14 O s 459 8.113298 17 O s Vector 149 Occ=0.000000D+00 E= 5.302798D-01 MO Center= -1.1D+00, -1.7D-02, -1.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.223207 7 C s 430 14.763142 16 N s 199 14.626626 8 C px 200 -14.054843 8 C py 257 10.839590 10 C px 133 10.752667 5 C pz 431 -9.507498 16 N px 287 -8.882168 11 C py 432 8.820195 16 N py 130 -8.246149 5 C s Vector 150 Occ=0.000000D+00 E= 5.335693D-01 MO Center= 5.7D-01, -7.3D-01, 2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.993825 2 N s 72 -8.139592 3 O s 169 -5.657156 7 C s 316 5.448072 12 N py 314 5.159128 12 N s 131 5.133135 5 C px 343 -5.031414 13 O s 286 4.861222 11 C px 430 -4.485850 16 N s 223 4.284539 9 C s Vector 151 Occ=0.000000D+00 E= 5.385565D-01 MO Center= -3.9D-01, 9.4D-01, 1.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.370742 16 N s 43 -13.730688 2 N s 132 -8.675910 5 C py 488 -8.301148 18 O s 14 7.399022 1 O s 459 -6.228146 17 O s 126 5.578319 5 C s 372 4.090092 14 O s 431 -4.056155 16 N px 402 -3.997264 15 O px Vector 152 Occ=0.000000D+00 E= 5.488985D-01 MO Center= -8.4D-02, -1.8D-01, -1.8D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 25.021194 2 N s 314 -18.567785 12 N s 430 -18.436596 16 N s 169 16.366384 7 C s 257 13.344741 10 C px 103 12.447082 4 C py 372 12.334745 14 O s 102 11.899940 4 C px 14 -10.814106 1 O s 401 10.772553 15 O s Vector 153 Occ=0.000000D+00 E= 5.647047D-01 MO Center= 7.5D-01, 2.9D-01, 4.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 21.563166 12 N s 169 -15.822287 7 C s 430 -15.876123 16 N s 257 -12.803958 10 C px 343 -12.000937 13 O s 126 11.761292 5 C s 199 -9.675106 8 C px 133 -8.513614 5 C pz 102 -7.937945 4 C px 488 7.509857 18 O s Vector 154 Occ=0.000000D+00 E= 5.712884D-01 MO Center= -6.7D-01, 4.0D-01, -7.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 20.889208 16 N s 488 -17.269819 18 O s 314 13.810520 12 N s 169 -11.610608 7 C s 43 -11.032080 2 N s 200 -10.282411 8 C py 281 -9.827058 11 C s 229 8.621902 9 C py 257 -7.799999 10 C px 258 -7.771882 10 C py Vector 155 Occ=0.000000D+00 E= 5.783036D-01 MO Center= -5.3D-01, -9.8D-01, -7.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 33.310271 2 N s 72 -16.964904 3 O s 103 15.127443 4 C py 102 11.565105 4 C px 281 -9.332580 11 C s 44 -8.500123 2 N px 287 -6.458155 11 C py 488 5.977017 18 O s 130 -5.917722 5 C s 343 -5.697004 13 O s Vector 156 Occ=0.000000D+00 E= 5.827938D-01 MO Center= -1.5D-01, 4.5D-01, -2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 26.945963 16 N s 199 14.845834 8 C px 200 -13.673762 8 C py 169 12.046934 7 C s 488 -11.205171 18 O s 257 9.648763 10 C px 130 -8.300975 5 C s 223 -8.277914 9 C s 431 -7.604854 16 N px 459 -6.465832 17 O s Vector 157 Occ=0.000000D+00 E= 5.913975D-01 MO Center= 3.7D-01, -2.0D-01, -9.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 25.933059 16 N s 372 -12.797380 14 O s 459 -12.341134 17 O s 14 -11.278456 1 O s 169 11.035884 7 C s 72 10.597837 3 O s 316 -9.946919 12 N py 200 -9.780347 8 C py 343 9.595403 13 O s 126 -8.720347 5 C s Vector 158 Occ=0.000000D+00 E= 5.993881D-01 MO Center= -5.8D-01, 1.9D-01, -6.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 -20.770797 17 O s 169 20.559451 7 C s 133 14.940689 5 C pz 431 12.200380 16 N px 430 12.115529 16 N s 14 -11.098095 1 O s 488 10.581321 18 O s 257 -10.509788 10 C px 432 10.513999 16 N py 343 -10.146594 13 O s Vector 159 Occ=0.000000D+00 E= 6.028322D-01 MO Center= -7.3D-01, -3.0D-01, -1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 11.146482 18 O s 72 10.478489 3 O s 430 -8.546664 16 N s 43 -6.507099 2 N s 431 6.312845 16 N px 194 6.157101 8 C s 314 -5.298481 12 N s 97 4.966919 4 C s 459 -4.955230 17 O s 223 4.646154 9 C s Vector 160 Occ=0.000000D+00 E= 6.074387D-01 MO Center= 2.5D-01, -2.4D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.547566 7 C s 430 17.980567 16 N s 126 15.313223 5 C s 43 14.746317 2 N s 314 -13.468102 12 N s 130 -12.960645 5 C s 343 11.251586 13 O s 257 10.860105 10 C px 133 9.732946 5 C pz 199 9.298891 8 C px Vector 161 Occ=0.000000D+00 E= 6.160977D-01 MO Center= -5.3D-01, -4.1D-01, -9.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 13.259028 2 N px 132 -12.985323 5 C py 286 12.505058 11 C px 14 -11.414909 1 O s 72 11.120571 3 O s 343 -11.123679 13 O s 169 10.726202 7 C s 316 10.501040 12 N py 430 7.773014 16 N s 257 -7.416605 10 C px Vector 162 Occ=0.000000D+00 E= 6.214635D-01 MO Center= 6.9D-01, 1.4D-01, 4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 20.445652 12 N py 372 19.083294 14 O s 459 -18.891592 17 O s 343 -17.275146 13 O s 430 14.505651 16 N s 258 -11.595201 10 C py 200 -10.777445 8 C py 103 -10.332997 4 C py 132 10.156219 5 C py 14 9.870104 1 O s Vector 163 Occ=0.000000D+00 E= 6.375070D-01 MO Center= -4.3D-01, -9.7D-01, -4.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.543488 1 O s 72 -17.533760 3 O s 44 -17.188619 2 N px 45 8.096585 2 N py 430 -8.107745 16 N s 316 -7.928359 12 N py 132 7.734655 5 C py 286 -7.755116 11 C px 46 -7.488880 2 N pz 223 -6.538042 9 C s Vector 164 Occ=0.000000D+00 E= 6.406587D-01 MO Center= -1.0D-01, -2.2D-01, -3.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.033876 7 C s 72 -7.469289 3 O s 257 6.977694 10 C px 43 6.502177 2 N s 488 -6.445704 18 O s 430 6.286393 16 N s 126 -5.814041 5 C s 199 5.822416 8 C px 165 5.407575 7 C s 223 5.394927 9 C s Vector 165 Occ=0.000000D+00 E= 6.456470D-01 MO Center= 1.8D-01, 3.6D-01, -9.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 16.878298 18 O s 459 -15.617473 17 O s 372 -14.213868 14 O s 431 12.343388 16 N px 316 -11.865019 12 N py 343 10.188074 13 O s 228 9.382474 9 C px 169 -8.871134 7 C s 432 8.911814 16 N py 433 7.442654 16 N pz Vector 166 Occ=0.000000D+00 E= 6.574305D-01 MO Center= 6.6D-02, -6.1D-01, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.682032 7 C s 72 -11.979691 3 O s 43 10.871631 2 N s 316 -10.915361 12 N py 102 10.288906 4 C px 44 -10.059566 2 N px 133 10.054762 5 C pz 372 -9.072764 14 O s 343 8.563426 13 O s 459 -8.103152 17 O s Vector 167 Occ=0.000000D+00 E= 6.644681D-01 MO Center= -1.0D+00, -1.7D-01, -1.3D+00, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.715998 7 C s 459 9.411985 17 O s 430 -9.144108 16 N s 43 -8.159230 2 N s 165 8.162055 7 C s 252 -7.171051 10 C s 200 7.014520 8 C py 103 -6.167934 4 C py 194 5.808114 8 C s 431 -5.771148 16 N px Vector 168 Occ=0.000000D+00 E= 6.667908D-01 MO Center= -1.0D+00, -2.6D-01, -5.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.062906 2 N s 97 -13.901082 4 C s 14 -11.195761 1 O s 488 -9.795521 18 O s 431 -8.393003 16 N px 459 8.089784 17 O s 44 7.502116 2 N px 132 -7.340321 5 C py 103 6.778689 4 C py 194 6.209730 8 C s Vector 169 Occ=0.000000D+00 E= 6.752122D-01 MO Center= -7.3D-01, 2.7D-01, -1.6D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.915043 7 C s 165 10.713545 7 C s 133 8.394855 5 C pz 223 -8.201924 9 C s 194 6.969301 8 C s 130 -6.560605 5 C s 459 6.436080 17 O s 431 -6.252620 16 N px 488 -5.593160 18 O s 14 5.115028 1 O s Vector 170 Occ=0.000000D+00 E= 6.773852D-01 MO Center= -6.5D-01, -1.7D-01, -1.1D+00, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.335581 7 C s 133 8.047830 5 C pz 130 -7.720661 5 C s 430 6.955108 16 N s 199 5.383527 8 C px 72 -5.146012 3 O s 165 5.115656 7 C s 459 -5.006216 17 O s 44 -4.937012 2 N px 102 4.853304 4 C px Vector 171 Occ=0.000000D+00 E= 6.873341D-01 MO Center= 4.5D-01, 4.3D-01, -9.7D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.831746 16 N s 252 8.299202 10 C s 194 -7.964469 8 C s 314 -5.058131 12 N s 131 -4.186346 5 C px 315 4.194449 12 N px 126 4.030322 5 C s 286 3.856778 11 C px 223 -3.701079 9 C s 281 3.633033 11 C s Vector 172 Occ=0.000000D+00 E= 6.907217D-01 MO Center= -3.2D-01, 2.3D-01, -5.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 12.194781 16 N s 316 11.942413 12 N py 44 10.519094 2 N px 72 10.549706 3 O s 286 10.567057 11 C px 343 -9.962481 13 O s 488 -9.613339 18 O s 14 -8.328152 1 O s 199 7.661462 8 C px 372 7.268365 14 O s Vector 173 Occ=0.000000D+00 E= 6.945992D-01 MO Center= -3.8D-01, 7.4D-01, -4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.594309 7 C s 130 -10.411435 5 C s 430 10.046653 16 N s 199 9.658516 8 C px 431 -9.437718 16 N px 488 -9.181391 18 O s 314 8.859011 12 N s 102 8.293913 4 C px 72 -7.821089 3 O s 133 7.622316 5 C pz Vector 174 Occ=0.000000D+00 E= 7.076912D-01 MO Center= -1.1D-02, 3.5D-01, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.748146 12 N s 126 6.979256 5 C s 252 -6.373866 10 C s 432 5.278267 16 N py 343 -5.012794 13 O s 194 4.909805 8 C s 229 4.467310 9 C py 43 -4.167541 2 N s 165 -4.165624 7 C s 459 -3.756687 17 O s Vector 175 Occ=0.000000D+00 E= 7.184943D-01 MO Center= -1.3D-01, 1.3D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -9.432902 12 N s 257 9.000405 10 C px 252 8.804148 10 C s 194 8.292884 8 C s 132 7.590333 5 C py 199 6.990720 8 C px 372 6.442771 14 O s 223 -6.399866 9 C s 228 -6.411378 9 C px 126 -5.998837 5 C s Vector 176 Occ=0.000000D+00 E= 7.290960D-01 MO Center= -2.9D-01, -1.4D-01, -6.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.386481 7 C s 126 -14.658481 5 C s 130 -12.461516 5 C s 165 12.272084 7 C s 133 9.011863 5 C pz 97 8.394953 4 C s 102 7.989797 4 C px 172 6.016649 7 C pz 316 -5.995047 12 N py 314 -5.932338 12 N s Vector 177 Occ=0.000000D+00 E= 7.315379D-01 MO Center= 2.2D-01, 2.3D-01, 1.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.522425 12 N s 546 7.458532 23 H s 252 -7.294294 10 C s 459 -4.772871 17 O s 372 -4.647959 14 O s 401 -4.202228 15 O s 431 3.881894 16 N px 257 -3.811301 10 C px 44 -3.751697 2 N px 126 3.635997 5 C s Vector 178 Occ=0.000000D+00 E= 7.398862D-01 MO Center= -3.0D-01, -1.3D-01, -6.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.217866 7 C s 130 -11.208976 5 C s 43 9.642539 2 N s 133 9.204123 5 C pz 430 7.314583 16 N s 165 6.894240 7 C s 172 6.293876 7 C pz 198 -6.187506 8 C s 287 5.676311 11 C py 459 -5.672009 17 O s Vector 179 Occ=0.000000D+00 E= 7.480883D-01 MO Center= -1.5D-01, 1.8D-01, 2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.108525 5 C s 252 11.792354 10 C s 281 -9.293330 11 C s 131 -8.548569 5 C px 546 -7.653789 23 H s 314 -7.596973 12 N s 343 6.007093 13 O s 194 -5.960777 8 C s 287 5.932538 11 C py 430 5.658687 16 N s Vector 180 Occ=0.000000D+00 E= 7.590602D-01 MO Center= -2.0D-02, 8.5D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 12.967306 23 H s 401 -10.307512 15 O s 200 10.054162 8 C py 223 8.723722 9 C s 169 6.974871 7 C s 316 -6.066850 12 N py 130 -5.322189 5 C s 372 -5.332995 14 O s 132 -5.159912 5 C py 194 5.101120 8 C s Vector 181 Occ=0.000000D+00 E= 7.696996D-01 MO Center= -1.1D+00, -1.2D-01, -1.7D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 25.873697 7 C s 165 10.921781 7 C s 130 -8.852181 5 C s 131 8.139354 5 C px 286 6.511724 11 C px 516 -5.661044 20 H s 506 -5.275081 19 H s 257 -4.994232 10 C px 526 -4.712146 21 H s 194 -4.618823 8 C s Vector 182 Occ=0.000000D+00 E= 7.799450D-01 MO Center= 4.9D-02, -7.8D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.329725 7 C s 130 -13.781960 5 C s 43 12.805682 2 N s 430 9.899849 16 N s 133 9.717618 5 C pz 287 -8.420973 11 C py 546 -7.393852 23 H s 102 7.038396 4 C px 536 -6.908098 22 H s 199 6.569832 8 C px Vector 183 Occ=0.000000D+00 E= 8.006057D-01 MO Center= 6.1D-02, -3.5D-01, 3.7D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.477547 7 C s 223 9.286393 9 C s 401 -6.773839 15 O s 131 -6.562261 5 C px 252 -5.185665 10 C s 281 5.004851 11 C s 133 4.924462 5 C pz 165 4.320743 7 C s 43 4.037046 2 N s 199 3.946142 8 C px Vector 184 Occ=0.000000D+00 E= 8.074525D-01 MO Center= 2.6D-01, -2.1D-01, 8.3D-03, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.673267 7 C s 130 -15.731610 5 C s 43 12.009311 2 N s 102 10.634099 4 C px 133 10.398497 5 C pz 199 8.150690 8 C px 281 -6.818965 11 C s 72 -6.583365 3 O s 430 6.587967 16 N s 198 -5.997123 8 C s Vector 185 Occ=0.000000D+00 E= 8.107766D-01 MO Center= -1.3D-01, -4.7D-01, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.052565 4 C s 43 -14.289924 2 N s 430 12.668782 16 N s 252 -11.251309 10 C s 314 9.758592 12 N s 223 9.175222 9 C s 194 -9.074049 8 C s 401 -6.609644 15 O s 488 -6.363384 18 O s 546 6.193635 23 H s Vector 186 Occ=0.000000D+00 E= 8.270328D-01 MO Center= -2.3D-01, 1.2D-02, -2.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.418984 16 N s 169 12.114749 7 C s 194 -10.074007 8 C s 165 9.842489 7 C s 130 -7.660272 5 C s 199 6.558403 8 C px 102 5.458493 4 C px 223 4.881336 9 C s 133 4.420403 5 C pz 129 4.350829 5 C pz Vector 187 Occ=0.000000D+00 E= 8.375236D-01 MO Center= 4.5D-01, 2.8D-01, 6.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.214547 9 C s 310 -7.417636 12 N s 195 -6.634094 8 C px 430 -6.374279 16 N s 194 -5.939847 8 C s 97 -5.871396 4 C s 224 -5.415671 9 C px 229 5.126010 9 C py 169 -4.848961 7 C s 165 4.491657 7 C s Vector 188 Occ=0.000000D+00 E= 8.482318D-01 MO Center= 3.5D-01, -6.0D-01, 7.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 17.754489 10 C s 43 -12.015990 2 N s 130 11.434554 5 C s 169 -10.677465 7 C s 314 -10.052719 12 N s 281 -6.999285 11 C s 223 -6.624790 9 C s 97 6.562885 4 C s 546 5.723883 23 H s 198 5.648085 8 C s Vector 189 Occ=0.000000D+00 E= 8.496868D-01 MO Center= 2.6D-01, 2.4D-01, 1.6D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.495347 7 C s 169 8.781072 7 C s 430 7.444287 16 N s 130 -6.267573 5 C s 194 -5.717132 8 C s 199 5.640632 8 C px 546 5.657927 23 H s 314 -5.325024 12 N s 401 -5.054100 15 O s 43 4.968801 2 N s Vector 190 Occ=0.000000D+00 E= 8.677589D-01 MO Center= 5.4D-01, -3.3D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -10.768494 9 C s 194 9.997028 8 C s 430 -6.652183 16 N s 39 6.610942 2 N s 97 -6.117692 4 C s 310 -6.082231 12 N s 488 4.687075 18 O s 546 -4.636908 23 H s 130 4.388921 5 C s 281 3.781181 11 C s Vector 191 Occ=0.000000D+00 E= 8.711756D-01 MO Center= 2.7D-01, 8.2D-01, 1.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 -6.907435 23 H s 223 6.379569 9 C s 314 -5.331039 12 N s 401 5.257825 15 O s 165 -5.135938 7 C s 281 -4.340422 11 C s 254 -4.026933 10 C py 194 3.836975 8 C s 257 3.854144 10 C px 169 -3.493765 7 C s Vector 192 Occ=0.000000D+00 E= 8.840074D-01 MO Center= -4.6D-01, -2.6D-01, -3.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.676891 4 C s 126 -12.139237 5 C s 169 11.168040 7 C s 165 11.044301 7 C s 223 -10.313501 9 C s 194 8.748960 8 C s 133 6.985700 5 C pz 43 -4.884831 2 N s 282 4.699349 11 C px 401 4.572233 15 O s Vector 193 Occ=0.000000D+00 E= 8.860806D-01 MO Center= -6.0D-01, 1.7D-01, -4.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -8.540694 16 N s 165 8.445545 7 C s 43 8.145360 2 N s 252 6.936525 10 C s 97 -6.623241 4 C s 130 -5.991318 5 C s 430 5.560692 16 N s 223 -4.532158 9 C s 126 -4.317826 5 C s 199 4.012032 8 C px Vector 194 Occ=0.000000D+00 E= 8.925177D-01 MO Center= -5.3D-02, -2.4D-01, 2.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 7.791796 23 H s 281 6.928570 11 C s 98 -6.830436 4 C px 128 6.334957 5 C py 195 6.321104 8 C px 223 -5.978479 9 C s 401 -5.878198 15 O s 39 -5.800477 2 N s 426 5.625353 16 N s 430 5.507453 16 N s Vector 195 Occ=0.000000D+00 E= 9.068435D-01 MO Center= -3.9D-01, 2.0D-01, -1.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.879980 11 C s 97 -9.175713 4 C s 254 5.294154 10 C py 165 -4.804573 7 C s 426 -4.504796 16 N s 45 4.014409 2 N py 225 3.936637 9 C py 224 -3.825253 9 C px 132 3.804700 5 C py 196 -3.589105 8 C py Vector 196 Occ=0.000000D+00 E= 9.116926D-01 MO Center= 3.5D-01, 3.5D-01, 2.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.127171 11 C s 257 6.186532 10 C px 224 -6.042127 9 C px 252 -5.877483 10 C s 254 5.820567 10 C py 546 4.927741 23 H s 199 4.797213 8 C px 228 -4.799835 9 C px 283 4.326692 11 C py 126 4.045280 5 C s Vector 197 Occ=0.000000D+00 E= 9.205920D-01 MO Center= 4.7D-02, -1.2D-01, -4.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 22.607621 11 C s 252 -13.905228 10 C s 97 -11.088028 4 C s 98 -8.896914 4 C px 401 7.140544 15 O s 546 -7.154861 23 H s 430 -6.303760 16 N s 43 -6.231367 2 N s 102 -5.227220 4 C px 199 -4.850847 8 C px Vector 198 Occ=0.000000D+00 E= 9.325809D-01 MO Center= -5.0D-01, 5.2D-01, -4.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.802997 7 C s 194 -10.352790 8 C s 169 -9.409693 7 C s 223 8.757919 9 C s 401 -6.346520 15 O s 546 5.508350 23 H s 459 -5.050168 17 O s 130 4.591112 5 C s 97 -4.463127 4 C s 129 4.405401 5 C pz Vector 199 Occ=0.000000D+00 E= 9.593502D-01 MO Center= 6.2D-02, -2.1D-01, 2.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.465686 16 N s 39 5.465167 2 N s 401 -5.098825 15 O s 225 5.018010 9 C py 430 4.708792 16 N s 252 4.407846 10 C s 43 4.343447 2 N s 196 -3.919401 8 C py 253 -3.389529 10 C px 194 -3.308000 8 C s Vector 200 Occ=0.000000D+00 E= 9.674158D-01 MO Center= -1.5D-01, -4.7D-01, -3.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.800800 7 C s 133 9.206153 5 C pz 39 7.164833 2 N s 130 -6.142889 5 C s 310 5.076609 12 N s 401 -4.806938 15 O s 281 -4.780363 11 C s 99 4.638930 4 C py 199 4.630102 8 C px 43 4.598167 2 N s Vector 201 Occ=0.000000D+00 E= 9.845768D-01 MO Center= 1.1D+00, -4.3D-02, 3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.401266 7 C s 133 3.551271 5 C pz 259 3.473531 10 C pz 223 -3.174304 9 C s 317 -3.007816 12 N pz 316 -2.884463 12 N py 102 2.709340 4 C px 103 2.513010 4 C py 426 2.493487 16 N s 287 -2.234082 11 C py Vector 202 Occ=0.000000D+00 E= 9.909964D-01 MO Center= -1.0D+00, -3.5D-02, -6.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 -3.928140 8 C py 132 3.599519 5 C py 201 2.929426 8 C pz 104 -2.817229 4 C pz 401 2.812618 15 O s 252 -2.735564 10 C s 196 2.420089 8 C py 432 2.278807 16 N py 103 -2.237336 4 C py 546 -2.149763 23 H s Vector 203 Occ=0.000000D+00 E= 9.997422D-01 MO Center= -7.4D-01, -7.0D-02, -5.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.391683 10 C s 254 4.106726 10 C py 310 -4.046291 12 N s 223 -3.977728 9 C s 201 3.937871 8 C pz 104 -3.776785 4 C pz 257 3.666676 10 C px 102 3.563840 4 C px 286 -3.202401 11 C px 44 -3.148644 2 N px Vector 204 Occ=0.000000D+00 E= 1.014466D+00 MO Center= -3.0D-01, 2.2D-02, -6.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.013964 10 C s 225 5.882731 9 C py 401 -5.827455 15 O s 97 5.705287 4 C s 281 -5.226767 11 C s 430 5.203377 16 N s 310 -4.367118 12 N s 39 -4.275444 2 N s 196 -4.030090 8 C py 99 -3.000628 4 C py Vector 205 Occ=0.000000D+00 E= 1.024361D+00 MO Center= 4.9D-02, -4.2D-01, -2.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.322800 8 C s 426 -6.507758 16 N s 314 -5.949289 12 N s 43 5.867040 2 N s 126 -5.656636 5 C s 310 -5.520400 12 N s 132 4.344276 5 C py 253 4.350324 10 C px 98 -4.273448 4 C px 281 4.165702 11 C s Vector 206 Occ=0.000000D+00 E= 1.033248D+00 MO Center= 6.3D-01, 1.7D-01, 3.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.485999 9 C s 254 -7.831377 10 C py 252 -7.597361 10 C s 126 -6.886201 5 C s 224 4.294430 9 C px 282 -3.973622 11 C px 314 3.667741 12 N s 431 3.682253 16 N px 401 -3.654707 15 O s 281 -3.446811 11 C s Vector 207 Occ=0.000000D+00 E= 1.048305D+00 MO Center= 1.5D+00, 2.1D-01, 4.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.377124 5 C s 310 -8.661114 12 N s 314 7.776053 12 N s 254 -5.424334 10 C py 252 5.268991 10 C s 165 -5.026792 7 C s 311 4.829448 12 N px 253 4.580811 10 C px 196 4.557698 8 C py 225 -4.226878 9 C py Vector 208 Occ=0.000000D+00 E= 1.049994D+00 MO Center= -1.1D+00, -8.2D-01, -6.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.833820 2 N s 126 9.752112 5 C s 39 -6.636824 2 N s 430 -5.578410 16 N s 99 -4.719713 4 C py 14 -4.425064 1 O s 195 4.127534 8 C px 223 -4.111144 9 C s 97 3.973120 4 C s 41 -3.704933 2 N py Vector 209 Occ=0.000000D+00 E= 1.058563D+00 MO Center= -2.2D-01, 4.8D-01, 3.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.768614 5 C s 252 -11.808070 10 C s 430 10.879938 16 N s 194 -8.308970 8 C s 225 -5.853470 9 C py 97 -5.618961 4 C s 459 -5.344782 17 O s 99 -4.799382 4 C py 228 4.707621 9 C px 223 4.451097 9 C s Vector 210 Occ=0.000000D+00 E= 1.070893D+00 MO Center= 1.1D-01, -4.4D-02, -1.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.703550 5 C s 281 -7.240244 11 C s 169 -7.129798 7 C s 165 -5.601861 7 C s 130 5.113609 5 C s 224 4.943401 9 C px 43 -4.720779 2 N s 194 4.629336 8 C s 133 -4.447314 5 C pz 97 -4.396268 4 C s Vector 211 Occ=0.000000D+00 E= 1.082341D+00 MO Center= 7.3D-02, 1.3D-01, -3.5D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.272779 8 C s 426 -7.639946 16 N s 165 5.992905 7 C s 196 4.799562 8 C py 223 -4.798806 9 C s 169 4.534397 7 C s 126 -4.359046 5 C s 253 -4.148901 10 C px 431 -3.955044 16 N px 199 3.822870 8 C px Vector 212 Occ=0.000000D+00 E= 1.106546D+00 MO Center= 3.0D-01, 1.2D+00, 1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.379552 5 C s 224 11.204815 9 C px 194 10.466975 8 C s 169 -8.332419 7 C s 252 -7.863958 10 C s 426 -7.776569 16 N s 196 7.413663 8 C py 254 -6.015513 10 C py 430 -5.749071 16 N s 165 -5.516164 7 C s Vector 213 Occ=0.000000D+00 E= 1.116923D+00 MO Center= 2.1D-01, -1.1D-01, 2.0D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.989554 11 C s 97 -6.489398 4 C s 310 -6.209892 12 N s 253 5.743549 10 C px 194 -5.592842 8 C s 252 -5.485036 10 C s 43 5.154624 2 N s 223 5.170040 9 C s 430 -4.445798 16 N s 99 4.212327 4 C py Vector 214 Occ=0.000000D+00 E= 1.124684D+00 MO Center= 1.5D-01, 6.7D-02, 5.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.158447 5 C s 169 -7.620893 7 C s 194 -7.567066 8 C s 43 -6.776671 2 N s 99 -6.328413 4 C py 254 5.047244 10 C py 130 4.666037 5 C s 283 4.587505 11 C py 224 -4.273756 9 C px 282 3.852133 11 C px Vector 215 Occ=0.000000D+00 E= 1.144337D+00 MO Center= -4.2D-01, -4.6D-01, -3.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.162618 9 C s 252 -10.515248 10 C s 97 -9.024552 4 C s 126 -8.788389 5 C s 253 8.497862 10 C px 281 8.413667 11 C s 430 6.740468 16 N s 43 -5.574553 2 N s 132 -5.395407 5 C py 39 5.149558 2 N s Vector 216 Occ=0.000000D+00 E= 1.154152D+00 MO Center= 4.2D-01, -1.5D-01, 3.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.845637 8 C s 126 -11.046634 5 C s 97 10.200474 4 C s 281 -9.166064 11 C s 223 -7.393523 9 C s 253 -5.926953 10 C px 43 5.405401 2 N s 282 4.396928 11 C px 196 -4.154281 8 C py 225 4.072762 9 C py Vector 217 Occ=0.000000D+00 E= 1.161218D+00 MO Center= -4.2D-01, -4.0D-01, -4.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.625920 5 C s 310 8.919831 12 N s 252 -8.392159 10 C s 43 5.684427 2 N s 39 -5.636409 2 N s 196 5.461830 8 C py 253 -4.951957 10 C px 131 -4.394010 5 C px 99 -3.577755 4 C py 132 3.518416 5 C py Vector 218 Occ=0.000000D+00 E= 1.172496D+00 MO Center= -3.4D-01, -1.0D-01, -3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.968338 5 C s 169 4.955041 7 C s 426 -4.702857 16 N s 224 -4.363520 9 C px 194 -3.999063 8 C s 195 -3.572876 8 C px 310 -3.427826 12 N s 368 2.683642 14 O s 200 2.534440 8 C py 287 -2.465985 11 C py Vector 219 Occ=0.000000D+00 E= 1.175426D+00 MO Center= 1.5D+00, -2.5D-01, 4.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.842907 10 C s 343 -4.827214 13 O s 430 -4.645646 16 N s 311 3.440508 12 N px 314 3.366589 12 N s 281 -3.231072 11 C s 372 -3.240261 14 O s 310 2.917797 12 N s 286 2.720280 11 C px 488 2.475396 18 O s Vector 220 Occ=0.000000D+00 E= 1.186091D+00 MO Center= -2.8D-01, 3.6D-01, -4.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.073829 9 C s 252 -11.756252 10 C s 126 11.430374 5 C s 281 11.011944 11 C s 97 -9.466890 4 C s 165 8.212096 7 C s 225 -7.555941 9 C py 253 7.590373 10 C px 196 7.459723 8 C py 426 -7.213208 16 N s Vector 221 Occ=0.000000D+00 E= 1.188162D+00 MO Center= -5.1D-01, -3.4D-01, -2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.002001 2 N s 426 5.552062 16 N s 165 5.087723 7 C s 195 4.141237 8 C px 401 -3.934677 15 O s 127 -3.844295 5 C px 43 3.632674 2 N s 14 -3.608366 1 O s 72 -3.446732 3 O s 126 -3.159409 5 C s Vector 222 Occ=0.000000D+00 E= 1.193081D+00 MO Center= -6.5D-01, 1.1D+00, -5.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.065472 5 C s 97 -8.074039 4 C s 426 -7.838977 16 N s 459 6.945346 17 O s 281 4.667843 11 C s 430 -4.555520 16 N s 99 -4.439339 4 C py 127 4.380311 5 C px 196 4.362000 8 C py 39 -4.050269 2 N s Vector 223 Occ=0.000000D+00 E= 1.199190D+00 MO Center= -3.7D-02, -1.6D+00, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.353047 7 C s 165 5.133269 7 C s 194 -4.452100 8 C s 281 3.936018 11 C s 223 3.750897 9 C s 310 -3.521248 12 N s 430 -3.374475 16 N s 43 3.237370 2 N s 343 3.231121 13 O s 126 -3.003260 5 C s Vector 224 Occ=0.000000D+00 E= 1.205755D+00 MO Center= -1.3D-01, -3.2D-02, -9.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.760260 11 C s 252 7.684014 10 C s 223 -6.781122 9 C s 253 -5.354437 10 C px 194 5.018474 8 C s 283 -3.913373 11 C py 39 3.414811 2 N s 43 3.382375 2 N s 225 3.251772 9 C py 103 2.987847 4 C py Vector 225 Occ=0.000000D+00 E= 1.210102D+00 MO Center= 6.7D-01, -1.3D+00, 9.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.952906 5 C s 97 -5.545666 4 C s 165 -3.870269 7 C s 43 -3.280151 2 N s 194 2.992582 8 C s 223 -2.785704 9 C s 169 -2.747702 7 C s 257 2.737083 10 C px 228 -2.495004 9 C px 286 -2.460586 11 C px Vector 226 Occ=0.000000D+00 E= 1.214409D+00 MO Center= 6.9D-02, 1.1D-01, 1.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.494181 7 C s 39 -6.130847 2 N s 426 5.826154 16 N s 165 5.409324 7 C s 99 -4.961747 4 C py 132 4.902541 5 C py 223 4.843040 9 C s 130 -4.347597 5 C s 281 4.252460 11 C s 133 4.209357 5 C pz Vector 227 Occ=0.000000D+00 E= 1.226884D+00 MO Center= -5.4D-01, -9.0D-01, -4.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.033615 2 N s 72 -8.000861 3 O s 39 6.370802 2 N s 165 -6.066081 7 C s 281 5.889899 11 C s 103 5.394426 4 C py 194 -5.239344 8 C s 287 -4.970070 11 C py 314 4.518562 12 N s 14 -4.098813 1 O s Vector 228 Occ=0.000000D+00 E= 1.228983D+00 MO Center= 3.1D-01, 1.3D+00, 3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.759916 9 C s 252 -6.023983 10 C s 194 -5.315556 8 C s 253 4.848908 10 C px 126 4.551158 5 C s 310 -4.111129 12 N s 97 -4.090604 4 C s 225 -3.933331 9 C py 201 -3.411664 8 C pz 200 2.745649 8 C py Vector 229 Occ=0.000000D+00 E= 1.232250D+00 MO Center= 1.1D+00, 3.6D-01, 2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -5.223678 14 O s 165 5.184435 7 C s 169 4.394350 7 C s 316 -3.802063 12 N py 194 3.711304 8 C s 312 -3.602057 12 N py 126 -3.296613 5 C s 426 -3.288889 16 N s 310 3.218395 12 N s 14 3.089750 1 O s Vector 230 Occ=0.000000D+00 E= 1.238886D+00 MO Center= -7.5D-02, 8.4D-01, 2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 12.049365 16 N s 314 6.830943 12 N s 169 5.964503 7 C s 488 -5.547931 18 O s 200 -5.419753 8 C py 281 4.654319 11 C s 459 -4.415207 17 O s 343 -4.371191 13 O s 133 4.061966 5 C pz 130 -4.040480 5 C s Vector 231 Occ=0.000000D+00 E= 1.241653D+00 MO Center= 6.1D-01, 4.7D-01, 3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 16.226063 10 C s 281 -10.721309 11 C s 283 -6.603888 11 C py 253 -6.306676 10 C px 39 6.208069 2 N s 225 4.924239 9 C py 99 4.797296 4 C py 546 -4.327433 23 H s 195 -4.209261 8 C px 169 3.763344 7 C s Vector 232 Occ=0.000000D+00 E= 1.249127D+00 MO Center= 8.4D-02, 1.9D-01, 7.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.427625 5 C s 281 6.953190 11 C s 97 -6.191669 4 C s 194 -5.598153 8 C s 99 -4.608940 4 C py 253 4.321241 10 C px 223 4.286869 9 C s 426 4.307571 16 N s 310 -4.128381 12 N s 132 3.423199 5 C py Vector 233 Occ=0.000000D+00 E= 1.257967D+00 MO Center= -6.7D-01, -4.2D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.682648 8 C s 43 -6.972992 2 N s 14 6.924619 1 O s 281 -6.391393 11 C s 97 6.310913 4 C s 126 -5.341556 5 C s 310 5.145264 12 N s 252 -5.102752 10 C s 314 4.828091 12 N s 372 -4.803993 14 O s Vector 234 Occ=0.000000D+00 E= 1.260558D+00 MO Center= 2.2D-01, 2.0D-01, -6.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.375719 9 C s 194 -12.151814 8 C s 169 -7.335157 7 C s 97 -5.743181 4 C s 126 5.669933 5 C s 310 -5.453944 12 N s 253 5.412365 10 C px 459 -5.302731 17 O s 372 -5.072080 14 O s 165 -5.024379 7 C s Vector 235 Occ=0.000000D+00 E= 1.265057D+00 MO Center= 7.7D-01, -8.8D-03, 9.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.222439 8 C s 372 -7.849840 14 O s 314 7.704058 12 N s 43 -6.898919 2 N s 223 -6.029013 9 C s 72 4.934375 3 O s 310 4.842002 12 N s 426 -3.922809 16 N s 224 3.709977 9 C px 257 -3.475719 10 C px Vector 236 Occ=0.000000D+00 E= 1.269576D+00 MO Center= -6.3D-01, 5.6D-01, 6.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -8.778979 18 O s 72 8.466073 3 O s 431 -6.273427 16 N px 223 5.969132 9 C s 44 5.929631 2 N px 169 -5.749688 7 C s 343 -5.018959 13 O s 316 4.899293 12 N py 430 4.845741 16 N s 14 -4.804928 1 O s Vector 237 Occ=0.000000D+00 E= 1.283292D+00 MO Center= -3.7D-01, -6.7D-01, -3.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 8.064317 10 C s 430 7.148831 16 N s 223 -6.658536 9 C s 169 6.620588 7 C s 97 -6.178406 4 C s 488 -5.699924 18 O s 195 5.531645 8 C px 130 -5.360392 5 C s 426 5.193820 16 N s 199 5.133074 8 C px Vector 238 Occ=0.000000D+00 E= 1.288423D+00 MO Center= -4.6D-01, -5.9D-01, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.808345 2 N s 459 7.997237 17 O s 14 -7.938327 1 O s 39 7.906532 2 N s 126 -7.098200 5 C s 488 -7.033933 18 O s 372 -6.821580 14 O s 169 6.644254 7 C s 99 6.283139 4 C py 281 -6.285644 11 C s Vector 239 Occ=0.000000D+00 E= 1.290840D+00 MO Center= -5.4D-02, -3.6D-01, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.040999 5 C s 314 6.849499 12 N s 459 6.820778 17 O s 372 -6.642283 14 O s 43 -5.906248 2 N s 97 -5.129257 4 C s 194 -4.996972 8 C s 252 4.935970 10 C s 432 -4.960365 16 N py 131 -4.400458 5 C px Vector 240 Occ=0.000000D+00 E= 1.299077D+00 MO Center= -1.6D-01, -2.4D-01, -8.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.330925 12 N s 169 9.410086 7 C s 72 8.244248 3 O s 343 -7.959334 13 O s 97 6.695555 4 C s 281 -6.345353 11 C s 488 5.732343 18 O s 44 5.569591 2 N px 14 -5.320281 1 O s 310 5.190584 12 N s Vector 241 Occ=0.000000D+00 E= 1.302652D+00 MO Center= -5.9D-01, -6.8D-01, -6.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.947126 5 C s 165 -9.552245 7 C s 169 -8.452210 7 C s 314 -6.570057 12 N s 43 6.271646 2 N s 343 5.962951 13 O s 133 -4.266308 5 C pz 257 3.920302 10 C px 130 3.897295 5 C s 103 3.639830 4 C py Vector 242 Occ=0.000000D+00 E= 1.311976D+00 MO Center= 1.9D-01, 3.7D-01, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.421570 8 C s 281 -9.342726 11 C s 343 8.146551 13 O s 223 -7.586352 9 C s 252 6.100795 10 C s 314 -4.713070 12 N s 283 -4.401190 11 C py 316 -4.415099 12 N py 195 4.256469 8 C px 224 3.805784 9 C px Vector 243 Occ=0.000000D+00 E= 1.318006D+00 MO Center= -1.1D+00, 6.5D-01, -2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.382709 17 O s 488 -7.985091 18 O s 223 -7.609410 9 C s 126 -7.212577 5 C s 430 -6.398495 16 N s 314 6.322198 12 N s 194 5.430865 8 C s 397 5.117332 15 O s 97 4.994831 4 C s 254 4.794261 10 C py Vector 244 Occ=0.000000D+00 E= 1.334239D+00 MO Center= 1.2D-01, 2.1D-01, -5.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 21.232037 11 C s 169 12.890385 7 C s 252 -8.527919 10 C s 72 7.652495 3 O s 343 7.566734 13 O s 314 -7.039730 12 N s 430 6.972300 16 N s 133 6.852721 5 C pz 223 -6.783466 9 C s 253 6.181335 10 C px Vector 245 Occ=0.000000D+00 E= 1.339051D+00 MO Center= 3.2D-01, 5.1D-02, 8.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 20.367468 4 C s 254 13.347716 10 C py 282 10.255384 11 C px 43 -10.060568 2 N s 224 -9.144573 9 C px 194 -8.522006 8 C s 223 -7.481920 9 C s 225 6.084447 9 C py 98 5.842565 4 C px 14 5.073982 1 O s Vector 246 Occ=0.000000D+00 E= 1.341007D+00 MO Center= -4.0D-01, -4.9D-01, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.165430 7 C s 43 10.411195 2 N s 14 -9.966913 1 O s 133 7.411159 5 C pz 252 -7.286379 10 C s 130 -6.167446 5 C s 314 5.933034 12 N s 223 5.713972 9 C s 72 4.799569 3 O s 343 -4.654707 13 O s Vector 247 Occ=0.000000D+00 E= 1.354402D+00 MO Center= 4.8D-02, 3.2D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 13.930658 16 N s 223 -12.228084 9 C s 488 -9.854853 18 O s 126 8.397234 5 C s 372 -7.300797 14 O s 252 -6.778932 10 C s 195 6.381430 8 C px 281 5.813808 11 C s 316 -5.774670 12 N py 455 5.544808 17 O s Vector 248 Occ=0.000000D+00 E= 1.356664D+00 MO Center= -6.2D-01, -1.3D+00, -3.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.257571 2 N s 126 -8.519361 5 C s 430 8.397385 16 N s 68 7.214940 3 O s 14 -6.955091 1 O s 372 -6.296865 14 O s 459 -5.997473 17 O s 103 5.765201 4 C py 314 5.236557 12 N s 281 -5.167758 11 C s Vector 249 Occ=0.000000D+00 E= 1.368577D+00 MO Center= 5.8D-01, 1.7D-01, 3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.560348 1 O s 430 7.784994 16 N s 459 -7.319269 17 O s 98 6.735645 4 C px 252 -6.676908 10 C s 282 6.612382 11 C px 126 6.536445 5 C s 372 -6.320464 14 O s 314 6.152869 12 N s 195 -5.345605 8 C px Vector 250 Occ=0.000000D+00 E= 1.376949D+00 MO Center= -4.5D-01, 1.4D+00, -1.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.844514 16 N s 459 -12.149652 17 O s 169 10.740426 7 C s 43 8.822697 2 N s 126 -7.371557 5 C s 484 7.038832 18 O s 432 6.833247 16 N py 200 -6.627264 8 C py 199 6.498507 8 C px 130 -5.899313 5 C s Vector 251 Occ=0.000000D+00 E= 1.378606D+00 MO Center= 3.5D-01, 9.4D-03, 2.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.990298 11 C s 314 -9.241865 12 N s 43 -8.523374 2 N s 343 8.501728 13 O s 72 7.786573 3 O s 98 -7.182607 4 C px 97 -6.679045 4 C s 225 5.982623 9 C py 257 5.397873 10 C px 252 5.206711 10 C s Vector 252 Occ=0.000000D+00 E= 1.386096D+00 MO Center= -1.9D-01, -7.1D-01, -1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 12.293436 4 C s 223 -10.081940 9 C s 281 -9.310606 11 C s 282 9.071707 11 C px 14 7.728985 1 O s 254 7.585198 10 C py 252 -7.313609 10 C s 430 -7.266275 16 N s 98 7.086959 4 C px 459 6.658583 17 O s Vector 253 Occ=0.000000D+00 E= 1.393748D+00 MO Center= 6.3D-01, 4.8D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.546938 12 N s 343 -11.248133 13 O s 223 -7.993103 9 C s 339 6.978267 13 O s 488 -6.979427 18 O s 257 -5.555371 10 C px 430 5.541958 16 N s 316 4.763193 12 N py 254 -4.576844 10 C py 281 -4.355603 11 C s Vector 254 Occ=0.000000D+00 E= 1.404273D+00 MO Center= 1.4D-02, 6.1D-01, -1.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.446145 7 C s 314 -13.068348 12 N s 372 12.244819 14 O s 97 12.146207 4 C s 194 11.992430 8 C s 281 -10.219526 11 C s 126 -8.566965 5 C s 252 8.196900 10 C s 257 7.081360 10 C px 133 7.036451 5 C pz Vector 255 Occ=0.000000D+00 E= 1.411281D+00 MO Center= -5.4D-01, 2.7D-01, -3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 10.011341 17 O s 225 -7.810037 9 C py 223 7.635990 9 C s 126 7.348991 5 C s 72 7.180899 3 O s 132 -7.049549 5 C py 14 -6.710818 1 O s 44 6.601233 2 N px 252 -6.576444 10 C s 281 5.495455 11 C s Vector 256 Occ=0.000000D+00 E= 1.422298D+00 MO Center= -5.3D-01, -3.1D-02, -3.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.627879 18 O s 223 9.361618 9 C s 43 -9.192669 2 N s 97 8.734563 4 C s 459 -8.340128 17 O s 431 7.856559 16 N px 169 -6.387486 7 C s 165 -6.335455 7 C s 372 6.157516 14 O s 316 5.852985 12 N py Vector 257 Occ=0.000000D+00 E= 1.428721D+00 MO Center= -4.2D-01, -2.8D-02, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 -17.767876 4 C s 43 16.575345 2 N s 488 10.068148 18 O s 126 8.178904 5 C s 397 7.857762 15 O s 14 -7.802436 1 O s 430 -7.503832 16 N s 225 -6.208451 9 C py 103 5.563230 4 C py 431 5.584900 16 N px Vector 258 Occ=0.000000D+00 E= 1.433268D+00 MO Center= -4.0D-01, -1.4D-01, -3.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.004058 2 N s 459 10.623018 17 O s 72 -9.832924 3 O s 488 -7.105535 18 O s 431 -5.767546 16 N px 68 5.573113 3 O s 430 -5.308044 16 N s 44 -5.112110 2 N px 455 -4.710458 17 O s 223 4.655491 9 C s Vector 259 Occ=0.000000D+00 E= 1.437291D+00 MO Center= -3.5D-01, -6.8D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.110733 5 C s 194 -15.775719 8 C s 72 -11.535997 3 O s 314 -10.432071 12 N s 14 10.231394 1 O s 44 -8.881820 2 N px 257 6.838991 10 C px 97 -6.771273 4 C s 165 6.365681 7 C s 430 6.221125 16 N s Vector 260 Occ=0.000000D+00 E= 1.442606D+00 MO Center= -9.4D-01, -2.1D-01, -5.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 19.090686 16 N s 281 -11.385707 11 C s 488 -9.620153 18 O s 72 9.428589 3 O s 44 7.634135 2 N px 169 7.462701 7 C s 254 -6.218843 10 C py 194 -5.432061 8 C s 165 5.395241 7 C s 43 -5.330971 2 N s Vector 261 Occ=0.000000D+00 E= 1.449044D+00 MO Center= 3.5D-01, -9.4D-02, 5.8D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 11.366155 10 C py 281 8.365617 11 C s 194 -6.699281 8 C s 14 5.802476 1 O s 430 5.451530 16 N s 283 4.643452 11 C py 224 -3.992971 9 C px 72 -3.905466 3 O s 44 -3.528591 2 N px 397 3.454209 15 O s Vector 262 Occ=0.000000D+00 E= 1.454299D+00 MO Center= 5.8D-01, -1.5D-01, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 14.525584 14 O s 316 13.256910 12 N py 281 12.624631 11 C s 343 -11.527379 13 O s 223 -8.350048 9 C s 430 7.661415 16 N s 194 7.416643 8 C s 488 -7.033494 18 O s 368 -6.499318 14 O s 14 6.099539 1 O s Vector 263 Occ=0.000000D+00 E= 1.463508D+00 MO Center= -3.8D-01, -6.9D-02, -7.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.145564 7 C s 97 15.696239 4 C s 126 -14.231013 5 C s 194 13.745639 8 C s 165 11.466400 7 C s 130 -10.498715 5 C s 133 10.531313 5 C pz 314 10.308797 12 N s 372 -7.233321 14 O s 257 -6.592260 10 C px Vector 264 Occ=0.000000D+00 E= 1.476499D+00 MO Center= 7.3D-01, 6.5D-02, 4.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 -12.289896 12 N py 194 12.205287 8 C s 343 11.851678 13 O s 430 -10.939469 16 N s 254 -8.906058 10 C py 223 8.313107 9 C s 372 -7.921976 14 O s 165 -7.403494 7 C s 72 -7.093418 3 O s 286 -6.906096 11 C px Vector 265 Occ=0.000000D+00 E= 1.486897D+00 MO Center= 1.6D-02, -4.7D-01, -3.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 19.881491 4 C s 281 -11.342694 11 C s 126 -10.294642 5 C s 194 9.676498 8 C s 169 -8.814649 7 C s 165 -7.103281 7 C s 223 -7.001645 9 C s 314 6.650057 12 N s 282 6.604800 11 C px 195 5.951086 8 C px Vector 266 Occ=0.000000D+00 E= 1.492915D+00 MO Center= 2.7D-01, 2.4D-01, 4.3D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 13.618125 9 C s 194 -7.041259 8 C s 97 -6.959537 4 C s 165 6.103280 7 C s 252 -5.250185 10 C s 372 -5.063134 14 O s 225 -4.958140 9 C py 397 4.558766 15 O s 368 4.340320 14 O s 430 4.223741 16 N s Vector 267 Occ=0.000000D+00 E= 1.496506D+00 MO Center= -3.2D-01, 1.2D-01, -7.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.240233 5 C s 223 6.724992 9 C s 254 -6.570164 10 C py 169 -6.088761 7 C s 281 -6.001870 11 C s 97 -5.702928 4 C s 224 4.551887 9 C px 196 4.437879 8 C py 426 -4.360343 16 N s 133 -4.130246 5 C pz Vector 268 Occ=0.000000D+00 E= 1.506815D+00 MO Center= -1.5D-01, -8.0D-01, -3.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.349608 5 C s 282 12.265441 11 C px 98 12.106205 4 C px 254 9.748313 10 C py 223 -9.201398 9 C s 281 -8.299433 11 C s 97 8.074228 4 C s 14 -6.707124 1 O s 10 6.663535 1 O s 100 6.302243 4 C pz Vector 269 Occ=0.000000D+00 E= 1.510626D+00 MO Center= -2.1D-01, 1.8D-01, -2.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 19.172128 10 C s 97 18.311305 4 C s 126 -17.959808 5 C s 281 -11.126611 11 C s 430 9.364590 16 N s 127 -7.940030 5 C px 459 -7.436038 17 O s 223 -7.049560 9 C s 225 6.460281 9 C py 253 -6.158640 10 C px Vector 270 Occ=0.000000D+00 E= 1.516739D+00 MO Center= 1.1D-01, -9.2D-01, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -11.188912 7 C s 72 10.906734 3 O s 43 -9.448532 2 N s 44 9.488254 2 N px 102 -8.591232 4 C px 126 8.276406 5 C s 165 -8.290119 7 C s 343 -7.918304 13 O s 316 7.493260 12 N py 254 7.117382 10 C py Vector 271 Occ=0.000000D+00 E= 1.526399D+00 MO Center= -1.6D-01, -4.7D-02, -8.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.094328 7 C s 430 8.668186 16 N s 459 -8.358713 17 O s 14 -5.979121 1 O s 43 5.484024 2 N s 432 5.301247 16 N py 194 -5.036089 8 C s 165 4.998539 7 C s 130 -4.640714 5 C s 200 -4.643338 8 C py Vector 272 Occ=0.000000D+00 E= 1.535020D+00 MO Center= -1.3D-01, 1.4D+00, 1.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 27.451348 9 C s 252 -19.553967 10 C s 281 11.127620 11 C s 194 -9.105307 8 C s 546 9.025626 23 H s 401 -7.903732 15 O s 488 -7.714443 18 O s 253 7.459394 10 C px 195 -7.205385 8 C px 455 -5.882705 17 O s Vector 273 Occ=0.000000D+00 E= 1.543999D+00 MO Center= -5.6D-01, 2.0D-01, -7.8D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 20.343857 5 C s 195 9.403360 8 C px 224 7.553955 9 C px 98 7.185697 4 C px 99 -6.632922 4 C py 14 -6.078314 1 O s 43 6.095456 2 N s 281 -6.100672 11 C s 223 -6.058881 9 C s 197 5.363481 8 C pz Vector 274 Occ=0.000000D+00 E= 1.548094D+00 MO Center= -1.2D-01, -2.3D-01, 3.5D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 22.575462 10 C s 281 -17.630831 11 C s 126 -17.254429 5 C s 97 16.407876 4 C s 283 -7.254795 11 C py 169 6.956655 7 C s 98 6.835377 4 C px 196 -6.509722 8 C py 195 -6.102225 8 C px 484 5.812562 18 O s Vector 275 Occ=0.000000D+00 E= 1.584848D+00 MO Center= -4.1D-01, 4.8D-01, -2.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -16.268841 9 C s 126 15.043859 5 C s 97 -12.993778 4 C s 194 11.261512 8 C s 281 10.046642 11 C s 99 -8.219909 4 C py 430 -7.232128 16 N s 195 5.878789 8 C px 283 5.435979 11 C py 129 4.856773 5 C pz Vector 276 Occ=0.000000D+00 E= 1.591093D+00 MO Center= -2.4D-01, -3.0D-01, -4.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -15.371726 11 C s 97 15.016537 4 C s 194 10.763659 8 C s 223 -10.686437 9 C s 252 7.779629 10 C s 98 6.421864 4 C px 282 6.084121 11 C px 195 4.811652 8 C px 224 4.502590 9 C px 165 -4.320742 7 C s Vector 277 Occ=0.000000D+00 E= 1.593286D+00 MO Center= 2.8D-01, -1.9D-01, 1.7D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 24.366194 11 C s 252 -17.456054 10 C s 165 -10.440700 7 C s 254 9.226120 10 C py 283 7.529508 11 C py 169 -7.152201 7 C s 430 -6.667442 16 N s 97 -6.082671 4 C s 194 5.553688 8 C s 129 -4.857066 5 C pz Vector 278 Occ=0.000000D+00 E= 1.602377D+00 MO Center= -4.7D-01, 1.8D-01, -3.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 25.331839 9 C s 126 23.966415 5 C s 194 -22.071494 8 C s 252 -20.245517 10 C s 169 -13.153349 7 C s 225 -10.942265 9 C py 43 -9.385912 2 N s 196 7.738242 8 C py 130 7.032677 5 C s 397 6.902946 15 O s Vector 279 Occ=0.000000D+00 E= 1.612104D+00 MO Center= 1.2D-01, 5.1D-01, 6.9D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 16.190744 8 C s 223 -16.211256 9 C s 126 -12.036348 5 C s 252 8.788136 10 C s 165 -7.873626 7 C s 169 -7.477986 7 C s 224 6.235677 9 C px 195 6.059343 8 C px 397 -5.751754 15 O s 225 5.575263 9 C py Vector 280 Occ=0.000000D+00 E= 1.620803D+00 MO Center= -6.3D-01, 5.6D-01, -6.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.223076 11 C s 169 -11.755238 7 C s 126 10.437291 5 C s 252 -9.052544 10 C s 97 -8.552555 4 C s 194 -8.589595 8 C s 130 7.574524 5 C s 133 -5.093940 5 C pz 99 -4.607537 4 C py 430 -4.397427 16 N s Vector 281 Occ=0.000000D+00 E= 1.625743D+00 MO Center= -7.2D-01, -6.1D-01, -5.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.693149 5 C s 223 -8.229897 9 C s 99 -7.624551 4 C py 283 6.200822 11 C py 254 6.093026 10 C py 252 -5.701940 10 C s 165 5.598135 7 C s 39 -5.314775 2 N s 129 4.875700 5 C pz 195 4.861448 8 C px Vector 282 Occ=0.000000D+00 E= 1.637244D+00 MO Center= -5.0D-01, -3.7D-01, -3.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.025022 5 C s 430 -6.253969 16 N s 196 5.867672 8 C py 426 -5.263719 16 N s 169 -5.044931 7 C s 225 -4.626086 9 C py 127 4.471929 5 C px 281 -4.484054 11 C s 130 4.281099 5 C s 165 -4.163577 7 C s Vector 283 Occ=0.000000D+00 E= 1.643824D+00 MO Center= -1.8D-01, -5.2D-01, -5.7D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.333651 5 C s 194 -13.216588 8 C s 223 10.664446 9 C s 252 -8.727568 10 C s 196 7.556639 8 C py 225 -5.857437 9 C py 426 -4.580440 16 N s 99 -4.400656 4 C py 169 4.382411 7 C s 397 4.347367 15 O s Vector 284 Occ=0.000000D+00 E= 1.659885D+00 MO Center= -7.7D-01, -1.4D-01, -5.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.961574 5 C s 281 10.768165 11 C s 252 -10.181139 10 C s 169 8.610872 7 C s 194 -6.330153 8 C s 196 5.872023 8 C py 165 5.274255 7 C s 130 -4.919785 5 C s 314 4.168690 12 N s 128 4.088469 5 C py Vector 285 Occ=0.000000D+00 E= 1.668372D+00 MO Center= 1.6D+00, 4.1D-02, 4.6D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.728698 5 C s 128 4.781183 5 C py 223 -3.997044 9 C s 97 3.816430 4 C s 43 -3.274298 2 N s 484 -3.250717 18 O s 196 3.221082 8 C py 195 3.076237 8 C px 455 2.853563 17 O s 98 -2.541417 4 C px Vector 286 Occ=0.000000D+00 E= 1.678180D+00 MO Center= 1.7D-01, 1.2D-01, -2.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.902452 4 C s 126 -7.180967 5 C s 43 -6.033320 2 N s 224 -5.793478 9 C px 195 -5.281488 8 C px 129 -5.084528 5 C pz 98 -4.896721 4 C px 430 -3.320598 16 N s 128 3.148146 5 C py 93 -3.056750 4 C s Vector 287 Occ=0.000000D+00 E= 1.684869D+00 MO Center= -3.1D-01, -9.9D-02, -3.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.818674 11 C s 223 -6.382973 9 C s 254 5.765287 10 C py 426 5.174453 16 N s 126 -4.998714 5 C s 165 -4.680350 7 C s 39 -4.601794 2 N s 430 4.580366 16 N s 252 4.526973 10 C s 196 -4.334063 8 C py Vector 288 Occ=0.000000D+00 E= 1.693854D+00 MO Center= -1.8D-01, 2.7D-01, -4.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 17.676745 5 C s 281 -8.044796 11 C s 165 -5.275006 7 C s 426 -4.992320 16 N s 122 -4.792752 5 C s 169 -4.732691 7 C s 310 4.314303 12 N s 196 4.110362 8 C py 145 -3.762782 5 C dzz 430 3.622296 16 N s Vector 289 Occ=0.000000D+00 E= 1.715440D+00 MO Center= -9.6D-01, -1.4D-01, -5.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 9.267052 8 C s 281 -8.702647 11 C s 97 7.413966 4 C s 126 6.802149 5 C s 426 -6.424092 16 N s 98 4.486907 4 C px 225 -4.483198 9 C py 252 4.384022 10 C s 43 -3.622136 2 N s 196 3.604113 8 C py Vector 290 Occ=0.000000D+00 E= 1.722668D+00 MO Center= -3.3D-01, -5.7D-01, -3.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.296351 9 C s 126 -8.980995 5 C s 281 8.548711 11 C s 225 -7.596994 9 C py 252 -7.611120 10 C s 426 -7.423929 16 N s 169 5.008280 7 C s 196 4.957290 8 C py 165 4.236908 7 C s 195 -4.187952 8 C px Vector 291 Occ=0.000000D+00 E= 1.727908D+00 MO Center= -1.7D-01, -1.0D+00, -1.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.871707 5 C s 194 -14.776274 8 C s 223 11.719347 9 C s 97 -9.530429 4 C s 281 8.558504 11 C s 39 8.185564 2 N s 252 -6.549533 10 C s 310 -5.593113 12 N s 253 5.070771 10 C px 224 -4.753672 9 C px Vector 292 Occ=0.000000D+00 E= 1.746785D+00 MO Center= 3.7D-01, -6.4D-01, -1.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.211886 9 C s 194 -9.403746 8 C s 310 -8.624953 12 N s 253 7.128852 10 C px 224 -6.590759 9 C px 126 -6.501932 5 C s 195 -5.676701 8 C px 225 -4.719878 9 C py 43 -4.537451 2 N s 397 4.232408 15 O s Vector 293 Occ=0.000000D+00 E= 1.762359D+00 MO Center= -9.8D-01, -5.6D-02, -6.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 13.649798 10 C s 223 -9.723223 9 C s 225 7.774322 9 C py 194 7.427196 8 C s 98 -7.226911 4 C px 283 -6.831957 11 C py 397 -6.116920 15 O s 253 -5.893883 10 C px 99 5.394674 4 C py 196 -5.039987 8 C py Vector 294 Occ=0.000000D+00 E= 1.776555D+00 MO Center= -7.8D-01, -6.4D-02, -7.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 -7.312548 9 C py 254 -7.340993 10 C py 196 6.910783 8 C py 126 5.848364 5 C s 224 5.366226 9 C px 282 -5.193922 11 C px 223 4.883351 9 C s 98 -4.300160 4 C px 194 -4.141742 8 C s 197 4.046081 8 C pz Vector 295 Occ=0.000000D+00 E= 1.792586D+00 MO Center= 1.3D-01, 9.6D-01, 1.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.195945 4 C s 196 8.029964 8 C py 169 -7.718427 7 C s 281 -7.723166 11 C s 427 -6.513403 16 N px 430 -5.323592 16 N s 484 -4.813435 18 O s 225 -4.380957 9 C py 165 -4.278257 7 C s 130 4.206086 5 C s Vector 296 Occ=0.000000D+00 E= 1.805258D+00 MO Center= -5.0D-01, 1.2D-01, -3.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 22.064596 5 C s 122 -7.123057 5 C s 140 -5.103328 5 C dxx 127 4.918285 5 C px 281 -4.610341 11 C s 224 4.438206 9 C px 39 -4.317321 2 N s 145 -3.986801 5 C dzz 196 3.888124 8 C py 165 -3.660579 7 C s Vector 297 Occ=0.000000D+00 E= 1.821237D+00 MO Center= 3.5D-01, -2.1D-01, -2.7D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.924642 11 C s 310 -7.228321 12 N s 224 -5.810841 9 C px 253 5.724145 10 C px 195 -5.566521 8 C px 126 4.830817 5 C s 196 -4.737841 8 C py 39 -4.558838 2 N s 223 4.560304 9 C s 99 -4.387861 4 C py Vector 298 Occ=0.000000D+00 E= 1.826476D+00 MO Center= 7.9D-01, -2.2D-01, 1.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.226904 10 C s 165 -3.497943 7 C s 131 -3.295069 5 C px 126 -2.978241 5 C s 97 2.912381 4 C s 98 -2.860964 4 C px 282 -2.338717 11 C px 254 -2.150667 10 C py 41 -2.039813 2 N py 546 2.020353 23 H s Vector 299 Occ=0.000000D+00 E= 1.846251D+00 MO Center= -3.4D-01, 3.0D-01, -1.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.404116 9 C s 426 -8.003858 16 N s 195 -6.068731 8 C px 97 -5.841887 4 C s 225 -4.805096 9 C py 196 4.376098 8 C py 310 -4.343184 12 N s 126 3.833478 5 C s 428 3.795189 16 N py 397 3.477169 15 O s Vector 300 Occ=0.000000D+00 E= 1.857483D+00 MO Center= -1.1D+00, -5.7D-02, -1.1D+00, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 15.141163 7 C s 126 -12.752154 5 C s 161 -7.464390 7 C s 223 6.036335 9 C s 182 -5.485386 7 C dyy 179 -4.841635 7 C dxx 122 4.778024 5 C s 102 4.208588 4 C px 168 4.122985 7 C pz 143 3.949718 5 C dyy Vector 301 Occ=0.000000D+00 E= 1.868440D+00 MO Center= -6.6D-01, 1.1D-01, -2.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.411194 10 C s 126 5.845711 5 C s 223 -5.521158 9 C s 225 5.004651 9 C py 97 3.699496 4 C s 281 -3.361983 11 C s 122 -3.272253 5 C s 196 -3.063473 8 C py 397 -2.922296 15 O s 140 -2.763544 5 C dxx Vector 302 Occ=0.000000D+00 E= 1.894871D+00 MO Center= 3.7D-01, -3.5D-01, 2.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.692619 9 C s 126 6.518604 5 C s 281 5.502068 11 C s 253 5.207076 10 C px 426 -4.463506 16 N s 196 4.320527 8 C py 310 -4.317984 12 N s 195 -4.154068 8 C px 311 4.016781 12 N px 428 3.801939 16 N py Vector 303 Occ=0.000000D+00 E= 1.919518D+00 MO Center= -1.1D+00, -3.8D-01, -7.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.944958 5 C s 223 9.386298 9 C s 194 -8.582156 8 C s 281 7.892617 11 C s 252 -7.288094 10 C s 253 5.809078 10 C px 165 -5.732945 7 C s 97 -5.426712 4 C s 225 -4.343027 9 C py 161 3.920748 7 C s Vector 304 Occ=0.000000D+00 E= 1.951283D+00 MO Center= -1.5D-02, -1.3D+00, -1.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 12.226884 10 C px 310 -10.648901 12 N s 194 -10.524634 8 C s 223 10.285205 9 C s 126 8.778887 5 C s 39 7.908916 2 N s 97 -7.879882 4 C s 99 7.683138 4 C py 225 -7.217279 9 C py 252 -6.017217 10 C s Vector 305 Occ=0.000000D+00 E= 1.968027D+00 MO Center= 4.4D-01, -1.6D-01, 1.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.816715 5 C s 165 -4.589719 7 C s 310 -4.602282 12 N s 122 -4.202308 5 C s 97 -4.124791 4 C s 43 4.093893 2 N s 140 -4.003191 5 C dxx 430 3.822400 16 N s 39 -3.491211 2 N s 130 -3.361340 5 C s Vector 306 Occ=0.000000D+00 E= 1.981827D+00 MO Center= -2.0D-01, 5.6D-01, 4.0D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 10.965676 16 N s 196 -9.868064 8 C py 252 6.895644 10 C s 195 6.327630 8 C px 223 -6.254256 9 C s 428 -6.052410 16 N py 427 4.493103 16 N px 39 -4.267143 2 N s 225 4.198186 9 C py 281 -3.744350 11 C s Vector 307 Occ=0.000000D+00 E= 2.001650D+00 MO Center= 1.5D+00, -5.4D-01, 5.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.516099 9 C s 426 -6.030691 16 N s 254 -5.741138 10 C py 39 -5.546486 2 N s 312 5.348315 12 N py 310 -4.718229 12 N s 195 -4.605723 8 C px 368 3.876953 14 O s 41 -3.289558 2 N py 98 -3.118380 4 C px Vector 308 Occ=0.000000D+00 E= 2.023608D+00 MO Center= 1.7D-01, 2.3D-02, 7.0D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -11.035239 16 N s 281 10.228940 11 C s 310 -9.077348 12 N s 253 6.384714 10 C px 126 -5.511407 5 C s 98 -4.285959 4 C px 196 4.289725 8 C py 430 3.908014 16 N s 225 -3.806648 9 C py 128 3.767063 5 C py Vector 309 Occ=0.000000D+00 E= 2.031769D+00 MO Center= 5.2D-01, -9.3D-01, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.524172 2 N s 281 -9.064797 11 C s 426 -8.494143 16 N s 223 8.420655 9 C s 254 -7.399613 10 C py 310 5.869601 12 N s 126 5.767688 5 C s 43 -5.357899 2 N s 225 -5.312359 9 C py 196 5.009942 8 C py Vector 310 Occ=0.000000D+00 E= 2.048765D+00 MO Center= -9.5D-01, -7.9D-01, -2.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 10.368065 2 N s 426 -8.755264 16 N s 281 8.130885 11 C s 98 -6.108043 4 C px 196 5.284414 8 C py 99 5.189123 4 C py 97 -4.998462 4 C s 282 -4.866352 11 C px 43 -4.686398 2 N s 40 4.174699 2 N px Vector 311 Occ=0.000000D+00 E= 2.056966D+00 MO Center= 2.1D-01, -3.3D-01, 1.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 14.915368 12 N s 39 -12.175042 2 N s 426 -10.383433 16 N s 253 -5.884237 10 C px 97 5.821350 4 C s 195 -5.252589 8 C px 43 4.907610 2 N s 428 4.388009 16 N py 311 -3.978595 12 N px 98 -3.832425 4 C px Vector 312 Occ=0.000000D+00 E= 2.065186D+00 MO Center= -2.0D-01, -1.4D-02, 1.9D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 14.190072 9 C s 39 12.744867 2 N s 195 -10.136851 8 C px 43 -6.578190 2 N s 99 6.052682 4 C py 310 -5.999566 12 N s 254 -5.618079 10 C py 194 -4.786386 8 C s 224 -4.725021 9 C px 169 -4.107422 7 C s Vector 313 Occ=0.000000D+00 E= 2.083264D+00 MO Center= -1.3D+00, 7.6D-01, -3.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 13.941395 16 N s 194 -9.357387 8 C s 281 9.144055 11 C s 128 8.619458 5 C py 98 -8.450147 4 C px 430 -5.870193 16 N s 282 -5.222603 11 C px 310 -4.540709 12 N s 100 -4.149140 4 C pz 253 4.085946 10 C px Vector 314 Occ=0.000000D+00 E= 2.091680D+00 MO Center= 2.1D-01, 2.1D-01, 1.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.225732 11 C s 254 7.573055 10 C py 310 7.335933 12 N s 98 -6.793448 4 C px 39 -5.256800 2 N s 283 5.063726 11 C py 97 -4.829311 4 C s 196 -4.680764 8 C py 223 -4.272435 9 C s 99 -4.176950 4 C py Vector 315 Occ=0.000000D+00 E= 2.109720D+00 MO Center= 2.2D-02, 9.4D-01, 2.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.334427 11 C s 98 -5.797228 4 C px 169 -5.049810 7 C s 195 -4.936344 8 C px 254 4.713089 10 C py 224 -4.508046 9 C px 196 -3.940200 8 C py 126 -3.898273 5 C s 97 -3.602194 4 C s 253 3.484402 10 C px Vector 316 Occ=0.000000D+00 E= 2.118641D+00 MO Center= -4.3D-01, 1.1D+00, 5.7D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 7.505665 5 C py 401 5.489548 15 O s 546 -5.354788 23 H s 97 5.270509 4 C s 254 -4.904992 10 C py 225 -4.532527 9 C py 196 4.350294 8 C py 194 -4.183086 8 C s 99 3.391786 4 C py 281 -3.260392 11 C s Vector 317 Occ=0.000000D+00 E= 2.143865D+00 MO Center= 3.8D-01, 8.3D-01, 3.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.309949 12 N s 196 4.379307 8 C py 225 -3.937620 9 C py 252 -3.936219 10 C s 129 3.846666 5 C pz 314 -3.546343 12 N s 39 3.274941 2 N s 130 2.970077 5 C s 430 -2.855832 16 N s 97 -2.768909 4 C s Vector 318 Occ=0.000000D+00 E= 2.151803D+00 MO Center= -4.8D-01, 5.0D-01, -9.9D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.873866 5 C s 310 10.145290 12 N s 196 8.495877 8 C py 169 7.439558 7 C s 99 -6.531809 4 C py 281 -6.093991 11 C s 223 -5.311172 9 C s 127 5.183226 5 C px 253 -5.010977 10 C px 426 -4.946286 16 N s Vector 319 Occ=0.000000D+00 E= 2.180894D+00 MO Center= 9.8D-01, -1.2D+00, 3.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.364545 10 C s 169 -3.313587 7 C s 98 3.243025 4 C px 298 2.694731 11 C dyy 126 2.521729 5 C s 194 -2.341530 8 C s 112 2.241142 4 C dxy 295 -2.227480 11 C dxx 269 2.145913 10 C dyy 281 -2.115443 11 C s Vector 320 Occ=0.000000D+00 E= 2.215809D+00 MO Center= 7.2D-01, 1.0D+00, 4.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.198950 11 C s 98 -3.632678 4 C px 282 -3.137898 11 C px 97 -2.975252 4 C s 310 -2.965511 12 N s 253 2.579739 10 C px 223 2.494503 9 C s 39 -2.380052 2 N s 254 -2.150757 10 C py 252 -1.751475 10 C s Vector 321 Occ=0.000000D+00 E= 2.221062D+00 MO Center= -6.7D-01, -2.1D+00, -2.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.060270 9 C s 195 -4.161604 8 C px 281 -4.023512 11 C s 426 -3.625704 16 N s 194 -3.539543 8 C s 254 -3.051106 10 C py 196 2.830950 8 C py 112 -2.533337 4 C dxy 225 -2.349568 9 C py 39 2.280245 2 N s Vector 322 Occ=0.000000D+00 E= 2.272522D+00 MO Center= 3.2D-01, -5.0D-01, 1.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.050546 11 C s 97 -5.313796 4 C s 535 5.073690 22 H s 296 4.999489 11 C dxy 39 -4.277945 2 N s 283 3.448015 11 C py 252 -3.406531 10 C s 298 -3.340053 11 C dyy 254 3.181455 10 C py 112 3.035343 4 C dxy Vector 323 Occ=0.000000D+00 E= 2.316488D+00 MO Center= -5.0D-01, 1.2D+00, 1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 16.090138 16 N s 126 -7.319100 5 C s 196 -6.755706 8 C py 401 -5.272137 15 O s 225 4.803191 9 C py 535 4.210460 22 H s 422 -3.903283 16 N s 546 3.727619 23 H s 266 3.519992 10 C dxx 296 3.481171 11 C dxy Vector 324 Occ=0.000000D+00 E= 2.331552D+00 MO Center= 7.0D-02, 1.9D-01, 2.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.216404 2 N s 310 3.202202 12 N s 238 -3.163029 9 C dxy 43 -2.619462 2 N s 169 -2.235355 7 C s 266 2.239790 10 C dxx 225 2.020856 9 C py 209 -1.991191 8 C dxy 240 -1.881727 9 C dyy 130 1.854981 5 C s Vector 325 Occ=0.000000D+00 E= 2.349573D+00 MO Center= 2.3D-01, 1.8D-01, 2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 5.658620 16 N s 535 -4.313787 22 H s 39 -4.278209 2 N s 225 3.827237 9 C py 196 -3.671676 8 C py 298 3.191296 11 C dyy 43 -3.042824 2 N s 401 -3.057015 15 O s 296 -2.984239 11 C dxy 252 2.834774 10 C s Vector 326 Occ=0.000000D+00 E= 2.362486D+00 MO Center= 3.7D-01, 1.2D+00, 4.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.796995 2 N s 310 -2.043736 12 N s 169 1.843553 7 C s 238 -1.729045 9 C dxy 209 -1.485268 8 C dxy 328 -1.454444 12 N dyz 97 1.405826 4 C s 430 1.299257 16 N s 130 -1.182540 5 C s 194 1.063021 8 C s Vector 327 Occ=0.000000D+00 E= 2.378699D+00 MO Center= -5.2D-01, -1.6D+00, -1.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.108448 7 C s 535 3.125262 22 H s 426 2.754743 16 N s 133 2.665748 5 C pz 43 2.629450 2 N s 130 -2.537420 5 C s 296 2.510070 11 C dxy 298 -2.343938 11 C dyy 266 2.020401 10 C dxx 112 1.948140 4 C dxy Vector 328 Occ=0.000000D+00 E= 2.422679D+00 MO Center= 1.1D+00, -8.0D-02, 4.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.719010 12 N s 281 -3.725250 11 C s 327 -3.259955 12 N dyy 324 -3.199714 12 N dxx 306 -2.825832 12 N s 314 2.691469 12 N s 253 -2.655481 10 C px 426 -2.490504 16 N s 43 -2.363501 2 N s 266 2.201427 10 C dxx Vector 329 Occ=0.000000D+00 E= 2.438466D+00 MO Center= 5.0D-01, -3.3D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.821584 2 N s 223 4.075642 9 C s 126 -2.674367 5 C s 310 -2.642930 12 N s 194 -2.614225 8 C s 99 2.369308 4 C py 53 -2.134909 2 N dxx 195 -1.882450 8 C px 254 -1.771540 10 C py 430 1.778455 16 N s Vector 330 Occ=0.000000D+00 E= 2.477312D+00 MO Center= -3.9D-01, 1.4D+00, 2.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 4.059195 17 O s 126 3.513562 5 C s 209 -3.110517 8 C dxy 223 3.067748 9 C s 238 -2.923479 9 C dxy 440 -2.543444 16 N dxx 211 2.522611 8 C dyy 43 -2.506837 2 N s 310 -2.487827 12 N s 399 -2.430975 15 O py Vector 331 Occ=0.000000D+00 E= 2.512617D+00 MO Center= 7.8D-01, 1.3D+00, 6.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 14.131828 15 O s 426 -7.328389 16 N s 225 -7.189525 9 C py 310 -5.336884 12 N s 196 5.251541 8 C py 398 -4.936637 15 O px 252 -4.883526 10 C s 240 -4.071755 9 C dyy 545 -3.806598 23 H s 430 3.471754 16 N s Vector 332 Occ=0.000000D+00 E= 2.561874D+00 MO Center= -6.4D-01, 1.2D+00, 5.0D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.171181 5 C s 455 -4.924100 17 O s 296 4.134567 11 C dxy 99 -3.879732 4 C py 194 -3.840732 8 C s 112 3.184071 4 C dxy 283 3.196812 11 C py 39 -3.143564 2 N s 238 -3.126648 9 C dxy 484 -3.108003 18 O s Vector 333 Occ=0.000000D+00 E= 2.598386D+00 MO Center= 5.4D-01, 1.7D-01, 3.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.808973 15 O s 225 -3.663246 9 C py 219 -2.910931 9 C s 252 -2.905400 10 C s 310 -2.907757 12 N s 368 2.899567 14 O s 545 -2.788555 23 H s 267 -2.539845 10 C dxy 430 2.500371 16 N s 398 -2.463604 15 O px Vector 334 Occ=0.000000D+00 E= 2.617290D+00 MO Center= 4.1D-01, 1.3D+00, 4.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 6.548726 9 C py 194 5.276549 8 C s 397 -5.179472 15 O s 223 -4.990319 9 C s 401 -4.646455 15 O s 195 4.166144 8 C px 455 4.154923 17 O s 430 4.110533 16 N s 399 3.898108 15 O py 252 3.709933 10 C s Vector 335 Occ=0.000000D+00 E= 2.634639D+00 MO Center= 6.2D-01, 4.7D-01, 4.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.674127 16 N s 455 6.379937 17 O s 339 -4.939915 13 O s 310 4.699803 12 N s 426 -3.788434 16 N s 428 -3.590120 16 N py 10 -3.476189 1 O s 39 3.277667 2 N s 43 -3.212997 2 N s 195 3.194055 8 C px Vector 336 Occ=0.000000D+00 E= 2.643506D+00 MO Center= -8.9D-01, -9.7D-01, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.398156 2 N s 43 -5.947597 2 N s 68 -5.974217 3 O s 169 -5.404865 7 C s 10 -4.883598 1 O s 97 -3.642324 4 C s 69 -2.919490 3 O px 130 2.779693 5 C s 282 -2.477801 11 C px 126 2.362974 5 C s Vector 337 Occ=0.000000D+00 E= 2.657399D+00 MO Center= 7.4D-01, 5.2D-01, 5.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 5.548295 14 O s 455 3.987786 17 O s 310 -3.922700 12 N s 484 -3.880676 18 O s 314 3.533683 12 N s 428 -3.510605 16 N py 195 3.200191 8 C px 427 -3.139291 16 N px 10 -3.015700 1 O s 370 2.862849 14 O py Vector 338 Occ=0.000000D+00 E= 2.664998D+00 MO Center= 7.0D-01, 1.7D-01, 2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.572407 13 O s 312 -5.478433 12 N py 68 -4.899104 3 O s 484 3.998368 18 O s 368 -3.893842 14 O s 128 -3.647595 5 C py 426 -3.234414 16 N s 40 -3.108433 2 N px 39 3.036075 2 N s 132 -2.856044 5 C py Vector 339 Occ=0.000000D+00 E= 2.692168D+00 MO Center= -4.3D-01, 7.4D-01, 9.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 9.621461 9 C s 484 7.541252 18 O s 195 -7.022450 8 C px 426 -5.686744 16 N s 427 5.333322 16 N px 368 5.292527 14 O s 169 5.177477 7 C s 254 -5.045019 10 C py 312 4.931846 12 N py 455 -4.455364 17 O s Vector 340 Occ=0.000000D+00 E= 2.698022D+00 MO Center= -5.1D-02, -2.1D+00, -5.9D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -8.070851 11 C s 10 7.928577 1 O s 68 -7.129941 3 O s 40 -6.904730 2 N px 98 6.392944 4 C px 312 5.122926 12 N py 339 -4.468824 13 O s 41 4.370988 2 N py 368 4.284234 14 O s 126 4.230798 5 C s Vector 341 Occ=0.000000D+00 E= 2.720798D+00 MO Center= -6.3D-01, 5.9D-01, -1.8D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.805886 8 C s 430 -7.265577 16 N s 126 -5.016941 5 C s 484 -4.517785 18 O s 97 4.185860 4 C s 296 3.969643 11 C dxy 459 3.869877 17 O s 546 -3.531541 23 H s 281 -3.471296 11 C s 314 3.375425 12 N s Vector 342 Occ=0.000000D+00 E= 2.790174D+00 MO Center= -8.5D-02, 1.1D+00, 6.8D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 -5.133938 9 C dxy 223 -5.096128 9 C s 281 -4.979970 11 C s 97 4.807227 4 C s 314 4.208112 12 N s 209 -4.055151 8 C dxy 257 -3.808467 10 C px 195 3.117413 8 C px 252 3.107440 10 C s 372 -3.030031 14 O s Vector 343 Occ=0.000000D+00 E= 2.807033D+00 MO Center= -5.6D-01, -2.0D+00, -1.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.916725 2 N s 281 -5.338943 11 C s 39 4.225299 2 N s 430 -3.802676 16 N s 72 -3.512105 3 O s 14 -3.050659 1 O s 98 2.876095 4 C px 128 -2.743276 5 C py 283 -2.675889 11 C py 112 2.455578 4 C dxy Vector 344 Occ=0.000000D+00 E= 2.838245D+00 MO Center= 1.8D+00, 1.3D-01, 6.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.014884 12 N s 310 5.525245 12 N s 430 -4.200266 16 N s 223 -3.994229 9 C s 97 3.899415 4 C s 426 -3.872381 16 N s 253 -3.551883 10 C px 282 3.440756 11 C px 372 -3.389150 14 O s 43 -3.146526 2 N s Vector 345 Occ=0.000000D+00 E= 2.859025D+00 MO Center= 6.9D-01, 6.4D-02, 2.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.874721 9 C s 97 -4.844521 4 C s 267 -4.228364 10 C dxy 169 -4.073349 7 C s 310 -3.538861 12 N s 314 -3.548160 12 N s 194 -3.393826 8 C s 219 -3.341340 9 C s 39 3.186340 2 N s 430 -3.157533 16 N s Vector 346 Occ=0.000000D+00 E= 2.903165D+00 MO Center= -3.4D-01, -1.1D-01, -2.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.077477 7 C s 43 5.713417 2 N s 397 4.967952 15 O s 130 -4.926079 5 C s 102 4.112992 4 C px 133 4.091361 5 C pz 39 4.020511 2 N s 281 -3.951326 11 C s 72 -3.803297 3 O s 225 -3.774522 9 C py Vector 347 Occ=0.000000D+00 E= 2.933147D+00 MO Center= -7.5D-01, 8.8D-01, -5.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.236357 5 C s 169 5.417713 7 C s 426 5.011214 16 N s 397 -4.427494 15 O s 430 3.757955 16 N s 133 3.384614 5 C pz 130 -3.115554 5 C s 223 -2.599192 9 C s 488 -2.608448 18 O s 545 2.568751 23 H s Vector 348 Occ=0.000000D+00 E= 2.951748D+00 MO Center= 9.2D-03, 2.3D-02, -2.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.243338 5 C s 224 4.456666 9 C px 169 -4.307807 7 C s 430 -4.013387 16 N s 281 -3.656879 11 C s 397 3.544748 15 O s 195 3.494975 8 C px 199 -3.198464 8 C px 97 -2.846906 4 C s 196 2.789455 8 C py Vector 349 Occ=0.000000D+00 E= 2.980237D+00 MO Center= -2.9D-01, -2.2D-01, -7.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.989476 5 C s 281 -6.958041 11 C s 194 -5.771163 8 C s 98 5.608085 4 C px 196 4.959704 8 C py 169 -3.806581 7 C s 282 3.639208 11 C px 430 -3.387243 16 N s 130 3.010736 5 C s 197 2.904672 8 C pz Vector 350 Occ=0.000000D+00 E= 3.016309D+00 MO Center= 1.7D-01, 1.5D-01, -2.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.828062 5 C s 223 -4.188582 9 C s 98 3.706943 4 C px 43 -3.185470 2 N s 195 3.093031 8 C px 397 3.024210 15 O s 281 -2.484864 11 C s 282 2.424966 11 C px 97 -2.335767 4 C s 130 2.336085 5 C s Vector 351 Occ=0.000000D+00 E= 3.027856D+00 MO Center= 2.2D-02, -2.4D-01, -4.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.298097 4 C s 281 -6.256951 11 C s 126 -5.663465 5 C s 252 4.492373 10 C s 253 -3.269086 10 C px 430 3.281774 16 N s 132 -3.122808 5 C py 310 2.877432 12 N s 223 -2.565481 9 C s 283 -2.513550 11 C py Vector 352 Occ=0.000000D+00 E= 3.041817D+00 MO Center= -2.8D-01, 1.1D+00, -6.6D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.821135 9 C s 546 -4.435124 23 H s 430 3.847997 16 N s 545 2.539811 23 H s 128 2.221001 5 C py 254 -2.177361 10 C py 99 2.138109 4 C py 310 -1.935114 12 N s 455 -1.865513 17 O s 488 -1.831343 18 O s Vector 353 Occ=0.000000D+00 E= 3.050580D+00 MO Center= 4.9D-02, 6.8D-01, 8.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.923420 11 C s 546 3.947851 23 H s 132 -3.256870 5 C py 283 3.182229 11 C py 254 3.064564 10 C py 39 -2.644622 2 N s 223 -2.415622 9 C s 432 -2.333482 16 N py 224 -2.316852 9 C px 98 -2.303754 4 C px Vector 354 Occ=0.000000D+00 E= 3.073638D+00 MO Center= -4.4D-01, 8.0D-03, -1.2D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.904122 7 C s 126 -7.123336 5 C s 194 5.334067 8 C s 281 5.117358 11 C s 130 -4.327270 5 C s 98 -3.751328 4 C px 43 3.489704 2 N s 515 3.399429 20 H s 430 3.175259 16 N s 133 3.121568 5 C pz Vector 355 Occ=0.000000D+00 E= 3.141572D+00 MO Center= -1.3D-01, 1.9D-01, -1.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.029612 9 C s 281 4.260743 11 C s 252 -3.429736 10 C s 14 -3.247021 1 O s 97 -2.864705 4 C s 147 2.812579 6 H s 253 2.663328 10 C px 286 2.521688 11 C px 44 2.334753 2 N px 126 -2.222768 5 C s Vector 356 Occ=0.000000D+00 E= 3.162023D+00 MO Center= -2.4D-01, -3.0D-01, -3.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.004575 4 C s 281 -3.670379 11 C s 194 3.185998 8 C s 372 3.048078 14 O s 316 2.697359 12 N py 535 -2.479970 22 H s 147 -2.356860 6 H s 310 2.292380 12 N s 277 2.060306 11 C s 253 -2.043531 10 C px Vector 357 Occ=0.000000D+00 E= 3.185664D+00 MO Center= 6.6D-02, -1.1D-01, -1.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.036690 11 C s 316 -2.163759 12 N py 254 2.086067 10 C py 126 -1.904958 5 C s 252 -1.766511 10 C s 343 1.760678 13 O s 283 1.731199 11 C py 372 -1.627030 14 O s 515 -1.564110 20 H s 224 -1.547374 9 C px Vector 358 Occ=0.000000D+00 E= 3.210020D+00 MO Center= -4.4D-01, -1.3D-01, -4.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.056015 5 C s 97 -8.451108 4 C s 194 -7.373751 8 C s 252 -6.784552 10 C s 281 6.497635 11 C s 223 4.089911 9 C s 283 4.028231 11 C py 165 3.591930 7 C s 14 -3.499264 1 O s 99 -3.510031 4 C py Vector 359 Occ=0.000000D+00 E= 3.293345D+00 MO Center= -9.4D-01, -9.3D-03, -1.0D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.443260 11 C s 430 -4.179653 16 N s 147 -3.170426 6 H s 252 -3.149532 10 C s 455 -2.869864 17 O s 223 2.743775 9 C s 165 -2.617286 7 C s 127 -2.520583 5 C px 169 -2.531264 7 C s 199 -2.464414 8 C px Vector 360 Occ=0.000000D+00 E= 3.304681D+00 MO Center= -7.0D-01, 3.9D-01, -9.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.169765 16 N s 126 6.074877 5 C s 455 3.681494 17 O s 459 -3.548241 17 O s 488 -3.197887 18 O s 200 -3.118980 8 C py 165 -2.596546 7 C s 426 -2.396729 16 N s 196 2.362596 8 C py 97 -2.268289 4 C s Vector 361 Occ=0.000000D+00 E= 3.306728D+00 MO Center= -3.0D-01, -6.2D-01, -5.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.179282 2 N s 126 5.756132 5 C s 165 -4.090066 7 C s 72 -4.056903 3 O s 10 3.102496 1 O s 397 2.708923 15 O s 314 2.470796 12 N s 14 -2.432218 1 O s 287 -2.324535 11 C py 515 2.320544 20 H s Vector 362 Occ=0.000000D+00 E= 3.339895D+00 MO Center= -4.9D-01, 7.6D-01, -4.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.098786 16 N s 343 6.102220 13 O s 455 6.083763 17 O s 459 -5.996948 17 O s 126 4.997034 5 C s 314 -3.999562 12 N s 339 -3.525219 13 O s 316 -3.465032 12 N py 14 -2.964030 1 O s 43 2.486504 2 N s Vector 363 Occ=0.000000D+00 E= 3.343040D+00 MO Center= 4.1D-01, -8.5D-01, -1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.951720 2 N s 314 -8.469937 12 N s 14 -6.585510 1 O s 10 6.069472 1 O s 343 5.324566 13 O s 339 -4.448570 13 O s 368 -3.767060 14 O s 372 3.632312 14 O s 72 -3.017950 3 O s 257 2.864272 10 C px Vector 364 Occ=0.000000D+00 E= 3.373297D+00 MO Center= -2.8D-01, 1.8D-01, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 7.626167 3 O s 459 7.221107 17 O s 455 -6.536687 17 O s 68 -6.162571 3 O s 343 6.160221 13 O s 314 -5.712475 12 N s 430 -5.513662 16 N s 339 -4.869520 13 O s 43 -4.061758 2 N s 44 3.499297 2 N px Vector 365 Occ=0.000000D+00 E= 3.389845D+00 MO Center= -2.5D-01, -9.9D-01, -1.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.950304 1 O s 72 -8.691715 3 O s 44 -6.204623 2 N px 488 -6.147358 18 O s 10 -5.938686 1 O s 459 5.898323 17 O s 68 5.592041 3 O s 126 4.932187 5 C s 169 -4.842727 7 C s 45 4.047229 2 N py Vector 366 Occ=0.000000D+00 E= 3.394732D+00 MO Center= -1.1D+00, 3.0D-01, -3.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 10.272801 18 O s 72 -8.907396 3 O s 484 -8.340089 18 O s 68 6.931547 3 O s 430 -6.507150 16 N s 43 5.191504 2 N s 44 -5.196145 2 N px 431 4.994978 16 N px 397 -4.871009 15 O s 14 4.626256 1 O s Vector 367 Occ=0.000000D+00 E= 3.401045D+00 MO Center= 1.3D+00, 2.8D-01, 5.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 12.189369 13 O s 372 -9.787656 14 O s 316 -9.312592 12 N py 339 -8.966531 13 O s 488 8.233404 18 O s 368 6.461633 14 O s 14 6.320834 1 O s 459 -5.928856 17 O s 484 -5.922648 18 O s 10 -4.973134 1 O s Vector 368 Occ=0.000000D+00 E= 3.410294D+00 MO Center= 6.7D-01, -4.5D-01, 2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.361870 5 C s 372 9.046730 14 O s 368 -7.932009 14 O s 314 -7.262517 12 N s 484 -6.252559 18 O s 488 5.755046 18 O s 72 5.713011 3 O s 281 5.233358 11 C s 316 4.360039 12 N py 196 4.281412 8 C py Vector 369 Occ=0.000000D+00 E= 3.418076D+00 MO Center= -1.8D-01, -3.3D-01, -1.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.816334 17 O s 455 -5.801529 17 O s 430 -5.715011 16 N s 343 5.249292 13 O s 316 -4.955967 12 N py 372 -4.976269 14 O s 72 -4.919458 3 O s 68 4.131195 3 O s 488 -4.101801 18 O s 169 -4.044347 7 C s Vector 370 Occ=0.000000D+00 E= 3.440837D+00 MO Center= 2.7D-01, 4.8D-01, 5.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.419871 9 C s 343 3.995235 13 O s 314 -3.849416 12 N s 397 3.650588 15 O s 459 3.495929 17 O s 225 -3.330178 9 C py 339 -3.225951 13 O s 196 2.890022 8 C py 426 -2.800286 16 N s 126 -2.700922 5 C s Vector 371 Occ=0.000000D+00 E= 3.445088D+00 MO Center= 2.3D-01, -8.4D-01, 7.7D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.373265 1 O s 281 6.102665 11 C s 43 -5.912220 2 N s 10 -5.789939 1 O s 372 5.783249 14 O s 314 -4.889009 12 N s 103 -3.946875 4 C py 97 -3.603271 4 C s 368 -3.601352 14 O s 316 3.367024 12 N py Vector 372 Occ=0.000000D+00 E= 3.470665D+00 MO Center= 2.7D-01, 3.0D-01, 9.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 10.032925 15 O s 194 -8.065906 8 C s 281 5.515585 11 C s 225 -5.384494 9 C py 252 -5.385721 10 C s 430 4.780652 16 N s 223 4.697053 9 C s 43 -4.163345 2 N s 196 3.994028 8 C py 459 -3.977567 17 O s Vector 373 Occ=0.000000D+00 E= 3.483137D+00 MO Center= 6.6D-01, -5.7D-02, 1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.800696 5 C s 314 5.419228 12 N s 252 -5.067325 10 C s 459 -4.591457 17 O s 343 -4.452006 13 O s 196 4.379522 8 C py 194 -3.910744 8 C s 397 3.808787 15 O s 455 3.641719 17 O s 484 -3.456149 18 O s Vector 374 Occ=0.000000D+00 E= 3.504578D+00 MO Center= -2.9D-01, -4.3D-01, -4.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.977446 4 C s 281 -6.486828 11 C s 252 5.807403 10 C s 283 -4.744426 11 C py 430 -4.711317 16 N s 99 4.480186 4 C py 254 -3.465158 10 C py 43 -3.413564 2 N s 397 -2.982621 15 O s 253 -2.886629 10 C px Vector 375 Occ=0.000000D+00 E= 3.510413D+00 MO Center= -1.4D-01, 7.0D-02, -1.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.467505 16 N s 372 3.936257 14 O s 43 -3.882577 2 N s 488 -3.563944 18 O s 397 -3.501843 15 O s 14 3.371902 1 O s 223 -3.322196 9 C s 195 3.233184 8 C px 200 -3.145329 8 C py 224 2.960219 9 C px Vector 376 Occ=0.000000D+00 E= 3.539118D+00 MO Center= -1.7D-01, -1.0D-02, -3.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.290277 5 C s 165 -8.264546 7 C s 169 -7.998689 7 C s 281 -6.406041 11 C s 223 -4.173260 9 C s 130 3.972873 5 C s 133 -2.956250 5 C pz 168 -2.760524 7 C pz 430 -2.495742 16 N s 194 2.440086 8 C s Vector 377 Occ=0.000000D+00 E= 3.563555D+00 MO Center= -4.1D-01, 1.9D-02, -3.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.282254 2 N s 169 5.781370 7 C s 281 -5.622274 11 C s 126 -5.496294 5 C s 165 4.774953 7 C s 223 3.772913 9 C s 130 -3.017501 5 C s 283 -2.889326 11 C py 314 2.753842 12 N s 102 2.650932 4 C px Vector 378 Occ=0.000000D+00 E= 3.584784D+00 MO Center= -1.6D-01, 8.8D-02, -4.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -6.449253 7 C s 126 6.124417 5 C s 165 -5.541224 7 C s 194 -4.947743 8 C s 223 4.657513 9 C s 397 3.780448 15 O s 97 -3.254463 4 C s 225 -3.227431 9 C py 253 2.848103 10 C px 314 -2.760457 12 N s Vector 379 Occ=0.000000D+00 E= 3.607175D+00 MO Center= -3.1D-02, -3.2D-01, -1.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.013255 5 C s 252 -11.151671 10 C s 97 -7.874977 4 C s 169 -6.704201 7 C s 281 5.513387 11 C s 253 4.895806 10 C px 225 -4.850641 9 C py 283 4.727473 11 C py 430 -4.336265 16 N s 196 3.984265 8 C py Vector 380 Occ=0.000000D+00 E= 3.630159D+00 MO Center= 1.1D-01, -2.0D-01, -2.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.929535 5 C s 252 -5.749043 10 C s 169 -4.937892 7 C s 430 -3.886598 16 N s 196 3.603076 8 C py 43 -3.419452 2 N s 314 3.157786 12 N s 127 2.731878 5 C px 130 2.573158 5 C s 99 -2.457006 4 C py Vector 381 Occ=0.000000D+00 E= 3.642417D+00 MO Center= 2.0D-01, -4.0D-02, -1.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -3.539830 8 C s 128 3.304204 5 C py 430 2.557843 16 N s 97 2.524583 4 C s 126 -2.465410 5 C s 99 2.084708 4 C py 98 -1.941579 4 C px 252 1.817973 10 C s 459 -1.488272 17 O s 127 -1.432515 5 C px Vector 382 Occ=0.000000D+00 E= 3.663194D+00 MO Center= 4.0D-02, 3.1D-01, -1.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.710019 9 C s 97 -4.284234 4 C s 314 -4.141841 12 N s 127 3.879076 5 C px 195 -3.135545 8 C px 257 2.559775 10 C px 169 2.515707 7 C s 147 2.502622 6 H s 39 -2.453447 2 N s 430 -2.461000 16 N s Vector 383 Occ=0.000000D+00 E= 3.670982D+00 MO Center= -1.3D-01, 3.3D-01, -1.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 3.228091 12 N s 281 3.007065 11 C s 426 -2.725817 16 N s 97 -2.644285 4 C s 430 2.653630 16 N s 98 -2.495605 4 C px 397 -2.402284 15 O s 194 -2.337724 8 C s 126 2.152405 5 C s 127 2.032795 5 C px Vector 384 Occ=0.000000D+00 E= 3.677888D+00 MO Center= 1.4D-01, 1.7D-02, -1.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.301149 7 C s 97 -4.513646 4 C s 169 3.965071 7 C s 129 2.774484 5 C pz 43 2.737737 2 N s 195 2.285539 8 C px 14 -2.205214 1 O s 168 2.144622 7 C pz 99 -2.010916 4 C py 10 1.980912 1 O s Vector 385 Occ=0.000000D+00 E= 3.697902D+00 MO Center= -3.5D-02, -3.1D-01, -2.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -6.286328 10 C s 126 5.769337 5 C s 165 5.044517 7 C s 281 4.477240 11 C s 169 3.475805 7 C s 129 3.448688 5 C pz 194 -3.273251 8 C s 14 3.016640 1 O s 253 2.632428 10 C px 127 2.423916 5 C px Vector 386 Occ=0.000000D+00 E= 3.700842D+00 MO Center= -5.4D-01, -1.8D-01, -9.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 4.259821 7 C s 169 4.085869 7 C s 252 3.867414 10 C s 314 -3.820620 12 N s 39 3.176845 2 N s 126 -2.973134 5 C s 99 2.882210 4 C py 283 -2.669216 11 C py 43 2.594659 2 N s 254 -2.495215 10 C py Vector 387 Occ=0.000000D+00 E= 3.716091D+00 MO Center= 1.8D-01, 1.4D-01, -2.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -3.708272 10 C s 126 3.654533 5 C s 194 -2.983333 8 C s 225 -2.264803 9 C py 253 2.204481 10 C px 515 1.924159 20 H s 397 1.910453 15 O s 98 1.742304 4 C px 162 -1.656057 7 C px 147 -1.594316 6 H s Vector 388 Occ=0.000000D+00 E= 3.724085D+00 MO Center= -4.8D-01, -1.5D-01, -8.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.355720 4 C s 165 -3.614667 7 C s 426 -2.848609 16 N s 194 2.685651 8 C s 223 -2.598673 9 C s 430 -2.602014 16 N s 282 2.347621 11 C px 169 -2.330121 7 C s 129 -2.157638 5 C pz 515 -2.138849 20 H s Vector 389 Occ=0.000000D+00 E= 3.734504D+00 MO Center= 2.2D-03, -1.8D-01, -2.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -3.183921 9 C s 194 -2.971342 8 C s 127 2.928475 5 C px 430 2.828668 16 N s 169 2.490696 7 C s 254 2.470571 10 C py 147 2.319790 6 H s 282 2.125374 11 C px 126 2.038487 5 C s 252 2.047607 10 C s Vector 390 Occ=0.000000D+00 E= 3.778795D+00 MO Center= -4.2D-01, -1.1D-02, -5.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.346076 10 C s 254 -3.160352 10 C py 283 -2.949005 11 C py 314 -2.236044 12 N s 281 -2.166443 11 C s 282 -2.165487 11 C px 99 2.024487 4 C py 257 1.913653 10 C px 196 1.897163 8 C py 39 1.766290 2 N s Vector 391 Occ=0.000000D+00 E= 3.784939D+00 MO Center= -9.2D-01, -1.5D-02, -1.4D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 3.625220 5 C px 430 2.821411 16 N s 166 -2.721099 7 C px 43 2.556923 2 N s 488 -2.407022 18 O s 515 1.845509 20 H s 484 1.793660 18 O s 147 1.746838 6 H s 72 -1.692562 3 O s 148 1.672914 6 H s Vector 392 Occ=0.000000D+00 E= 3.795882D+00 MO Center= -6.4D-01, -3.1D-01, -1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 4.149773 5 C py 126 2.745066 5 C s 195 2.028533 8 C px 167 -2.005431 7 C py 180 1.947354 7 C dxy 196 1.844541 8 C py 223 -1.667484 9 C s 484 -1.661831 18 O s 43 -1.477967 2 N s 281 1.434652 11 C s Vector 393 Occ=0.000000D+00 E= 3.816442D+00 MO Center= -3.5D-01, 2.4D-01, -3.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 5.357425 8 C px 98 -4.185813 4 C px 281 3.830143 11 C s 224 3.417346 9 C px 194 3.326371 8 C s 223 -3.242622 9 C s 282 -3.125338 11 C px 97 -2.907279 4 C s 430 -2.901570 16 N s 197 2.731857 8 C pz Vector 394 Occ=0.000000D+00 E= 3.826790D+00 MO Center= -1.9D-01, -4.8D-01, -2.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.227029 9 C s 252 -6.049675 10 C s 194 -4.751879 8 C s 97 3.385803 4 C s 225 -3.388472 9 C py 196 3.094735 8 C py 397 3.072654 15 O s 253 2.920878 10 C px 128 2.462758 5 C py 195 -2.465065 8 C px Vector 395 Occ=0.000000D+00 E= 3.830813D+00 MO Center= -5.4D-01, 3.4D-02, -6.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 6.262097 5 C py 97 4.423808 4 C s 126 -3.751107 5 C s 98 -3.694178 4 C px 99 3.310020 4 C py 223 -3.234699 9 C s 430 3.026389 16 N s 196 2.975403 8 C py 194 -2.867481 8 C s 283 -2.871718 11 C py Vector 396 Occ=0.000000D+00 E= 3.861134D+00 MO Center= -3.7D-01, -3.6D-01, -3.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.574875 4 C s 126 -5.234008 5 C s 99 3.000541 4 C py 535 -2.906467 22 H s 129 -2.333835 5 C pz 128 2.219160 5 C py 525 2.144485 21 H s 147 1.996387 6 H s 277 1.903247 11 C s 225 1.891846 9 C py Vector 397 Occ=0.000000D+00 E= 3.883203D+00 MO Center= -3.3D-01, 6.8D-03, -6.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.708289 9 C s 194 -6.241057 8 C s 126 4.944026 5 C s 252 -4.432403 10 C s 281 -3.729827 11 C s 254 -3.111590 10 C py 225 -3.021279 9 C py 253 2.333680 10 C px 296 -2.310935 11 C dxy 505 -2.309297 19 H s Vector 398 Occ=0.000000D+00 E= 3.896955D+00 MO Center= -4.6D-01, -3.7D-01, -3.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.746434 5 C s 252 -5.854709 10 C s 194 -4.424740 8 C s 281 3.620562 11 C s 97 -2.952198 4 C s 196 2.734112 8 C py 223 2.733467 9 C s 225 -2.718890 9 C py 122 -2.315608 5 C s 430 -1.952645 16 N s Vector 399 Occ=0.000000D+00 E= 3.916115D+00 MO Center= -6.2D-01, 1.9D-01, -2.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.944699 7 C s 194 7.735988 8 C s 126 -6.369779 5 C s 223 -5.494766 9 C s 97 4.201195 4 C s 133 4.118244 5 C pz 130 -3.620481 5 C s 129 -2.785213 5 C pz 147 2.312539 6 H s 98 -2.255842 4 C px Vector 400 Occ=0.000000D+00 E= 3.923579D+00 MO Center= 1.1D-01, 3.7D-01, 3.9D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.122646 5 C s 97 -6.422906 4 C s 169 -5.880096 7 C s 194 -5.452121 8 C s 397 -4.141329 15 O s 130 3.153262 5 C s 225 3.089274 9 C py 133 -2.722397 5 C pz 99 -2.679714 4 C py 200 -2.496369 8 C py Vector 401 Occ=0.000000D+00 E= 3.941596D+00 MO Center= -5.5D-01, 2.5D-01, -8.6D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.167101 7 C s 195 -2.717889 8 C px 97 2.480573 4 C s 223 2.090724 9 C s 426 -2.056592 16 N s 430 2.034108 16 N s 201 1.891190 8 C pz 103 -1.837532 4 C py 224 -1.720095 9 C px 488 -1.680204 18 O s Vector 402 Occ=0.000000D+00 E= 3.969828D+00 MO Center= 2.1D-01, 1.3D+00, 3.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 -1.668341 10 C dxy 97 1.650991 4 C s 225 1.648820 9 C py 257 -1.562315 10 C px 112 -1.466906 4 C dxy 287 1.426982 11 C py 296 -1.260745 11 C dxy 314 1.235892 12 N s 122 -1.227695 5 C s 426 1.180549 16 N s Vector 403 Occ=0.000000D+00 E= 3.981267D+00 MO Center= 3.1D-01, 3.2D-01, 1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.864104 5 C s 252 -8.515588 10 C s 97 -8.199806 4 C s 194 -8.024583 8 C s 223 7.176870 9 C s 225 -6.922733 9 C py 281 6.415680 11 C s 169 -5.835671 7 C s 397 4.895859 15 O s 253 4.506187 10 C px Vector 404 Occ=0.000000D+00 E= 3.991466D+00 MO Center= 4.6D-02, -8.4D-03, -1.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.642052 9 C s 194 -6.748524 8 C s 126 5.821821 5 C s 97 -5.558365 4 C s 252 -5.447516 10 C s 281 3.248619 11 C s 169 -3.124057 7 C s 195 -2.599661 8 C px 283 2.612073 11 C py 133 -2.456853 5 C pz Vector 405 Occ=0.000000D+00 E= 4.000937D+00 MO Center= -4.2D-01, 4.5D-02, -4.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.549105 4 C s 126 -4.427100 5 C s 122 2.316929 5 C s 169 2.320481 7 C s 145 2.147936 5 C dzz 269 -2.145332 10 C dyy 238 -2.014385 9 C dxy 194 1.927754 8 C s 282 1.714102 11 C px 546 -1.608268 23 H s Vector 406 Occ=0.000000D+00 E= 4.015107D+00 MO Center= -1.1D+00, -1.4D-02, -2.3D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.473936 11 C s 132 3.356337 5 C py 195 2.554079 8 C px 39 -2.246869 2 N s 426 2.234284 16 N s 430 -2.169167 16 N s 98 -2.149644 4 C px 223 -2.059262 9 C s 128 2.042724 5 C py 43 1.668870 2 N s Vector 407 Occ=0.000000D+00 E= 4.030149D+00 MO Center= -3.1D-01, 2.9D-01, -4.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.678302 8 C s 126 -5.641486 5 C s 223 -5.614668 9 C s 252 4.645204 10 C s 128 -3.325151 5 C py 296 2.526214 11 C dxy 112 2.388576 4 C dxy 254 2.383403 10 C py 144 -2.361768 5 C dyz 269 -2.035796 10 C dyy Vector 408 Occ=0.000000D+00 E= 4.078573D+00 MO Center= -5.3D-01, -1.6D-01, -7.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.207517 7 C s 194 -3.089968 8 C s 169 -2.781433 7 C s 147 -2.696685 6 H s 269 -2.361359 10 C dyy 397 2.258686 15 O s 238 -2.150673 9 C dxy 142 -2.048116 5 C dxz 296 2.011001 11 C dxy 122 1.867661 5 C s Vector 409 Occ=0.000000D+00 E= 4.083973D+00 MO Center= -2.4D-01, -7.4D-02, -2.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.098550 11 C s 238 3.521075 9 C dxy 252 -3.027439 10 C s 112 2.838869 4 C dxy 296 2.726716 11 C dxy 97 -2.580214 4 C s 196 2.493459 8 C py 427 -2.369718 16 N px 209 2.286186 8 C dxy 10 -2.226297 1 O s Vector 410 Occ=0.000000D+00 E= 4.114046D+00 MO Center= 5.9D-01, -1.2D+00, 5.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.373782 7 C s 169 2.523882 7 C s 281 2.238594 11 C s 194 -2.104327 8 C s 254 2.028062 10 C py 130 -1.801753 5 C s 97 -1.592201 4 C s 267 1.511383 10 C dxy 133 1.481949 5 C pz 99 -1.470479 4 C py Vector 411 Occ=0.000000D+00 E= 4.142142D+00 MO Center= 3.7D-01, -2.9D-01, 6.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.192149 10 C s 238 -2.763134 9 C dxy 281 -2.470481 11 C s 169 -2.129574 7 C s 254 -2.078446 10 C py 241 -1.908802 9 C dyz 397 1.737070 15 O s 93 1.563242 4 C s 111 1.557533 4 C dxx 194 1.558608 8 C s Vector 412 Occ=0.000000D+00 E= 4.159242D+00 MO Center= -8.8D-01, -5.2D-02, -1.1D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 6.395292 11 C s 97 -4.253865 4 C s 223 -4.116970 9 C s 194 2.389851 8 C s 128 2.329298 5 C py 98 -2.302254 4 C px 277 -2.049785 11 C s 535 2.051322 22 H s 169 -1.907458 7 C s 144 1.884434 5 C dyz Vector 413 Occ=0.000000D+00 E= 4.171343D+00 MO Center= -5.3D-01, -3.1D-01, -8.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 3.151411 10 C py 281 3.123639 11 C s 296 2.533656 11 C dxy 535 2.523925 22 H s 194 -2.187201 8 C s 169 -2.095252 7 C s 224 -2.007563 9 C px 223 -1.900281 9 C s 93 -1.676120 4 C s 195 -1.637706 8 C px Vector 414 Occ=0.000000D+00 E= 4.212761D+00 MO Center= -3.3D-01, 5.4D-03, -5.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.466704 5 C s 223 -6.662020 9 C s 195 4.718572 8 C px 194 4.354183 8 C s 224 4.320127 9 C px 277 -3.573977 11 C s 269 3.529441 10 C dyy 93 3.326454 4 C s 98 3.216516 4 C px 295 -3.141504 11 C dxx Vector 415 Occ=0.000000D+00 E= 4.244222D+00 MO Center= -3.9D-01, -2.2D-01, -8.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 4.028873 22 H s 223 3.545388 9 C s 298 -3.325201 11 C dyy 194 -3.240019 8 C s 281 3.239232 11 C s 277 -3.123168 11 C s 252 -2.837187 10 C s 296 2.601001 11 C dxy 219 -2.169694 9 C s 126 2.019359 5 C s Vector 416 Occ=0.000000D+00 E= 4.246172D+00 MO Center= -2.2D-01, 3.3D-02, -7.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.733043 11 C s 252 -7.210302 10 C s 223 7.167147 9 C s 126 -4.831528 5 C s 97 -3.754225 4 C s 277 -3.681780 11 C s 269 2.987922 10 C dyy 98 -2.771459 4 C px 282 -2.694587 11 C px 295 -2.506035 11 C dxx Vector 417 Occ=0.000000D+00 E= 4.276649D+00 MO Center= -2.7D-01, -1.2D-01, -1.1D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.572639 11 C s 426 -1.858556 16 N s 252 -1.646949 10 C s 266 1.569431 10 C dxx 223 -1.478003 9 C s 208 -1.401928 8 C dxx 128 1.322543 5 C py 167 -1.324124 7 C py 194 1.326617 8 C s 126 1.278612 5 C s Vector 418 Occ=0.000000D+00 E= 4.288530D+00 MO Center= -1.2D+00, -1.2D-01, -2.0D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.600627 5 C s 252 -3.198402 10 C s 97 -3.079802 4 C s 430 2.748441 16 N s 165 2.593569 7 C s 169 2.229245 7 C s 296 -2.006135 11 C dxy 196 1.959000 8 C py 130 -1.812651 5 C s 166 1.771077 7 C px Vector 419 Occ=0.000000D+00 E= 4.296366D+00 MO Center= -5.2D-01, 2.1D-02, -1.0D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 535 3.852111 22 H s 252 3.016975 10 C s 298 -3.008541 11 C dyy 209 2.810571 8 C dxy 169 2.723469 7 C s 296 2.659158 11 C dxy 127 -2.514514 5 C px 128 -2.410963 5 C py 97 2.286477 4 C s 190 2.177753 8 C s Vector 420 Occ=0.000000D+00 E= 4.307909D+00 MO Center= -3.7D-01, -2.7D-02, -1.0D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.815351 10 C s 194 -3.085833 8 C s 535 1.942038 22 H s 209 -1.812781 8 C dxy 296 1.637659 11 C dxy 248 -1.527410 10 C s 112 1.480506 4 C dxy 97 1.389076 4 C s 169 1.353805 7 C s 397 1.343106 15 O s Vector 421 Occ=0.000000D+00 E= 4.343961D+00 MO Center= -2.0D-01, -2.3D-01, -2.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -5.698817 11 C s 97 5.343069 4 C s 223 3.983275 9 C s 252 -2.577170 10 C s 194 -2.362377 8 C s 426 2.084787 16 N s 248 1.956278 10 C s 98 1.864988 4 C px 401 -1.872518 15 O s 296 -1.855246 11 C dxy Vector 422 Occ=0.000000D+00 E= 4.359639D+00 MO Center= -6.6D-01, 8.4D-03, -4.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 11.016280 10 C s 223 -8.041157 9 C s 194 7.877820 8 C s 126 -7.763419 5 C s 281 -7.697372 11 C s 97 6.724501 4 C s 99 3.644271 4 C py 225 3.563354 9 C py 196 -3.544738 8 C py 127 -3.357786 5 C px Vector 423 Occ=0.000000D+00 E= 4.382152D+00 MO Center= 3.9D-01, 1.2D+00, 2.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 4.396581 23 H s 401 -3.320144 15 O s 224 2.893461 9 C px 254 -2.780561 10 C py 459 -2.203232 17 O s 397 -1.857025 15 O s 238 1.838766 9 C dxy 252 -1.729212 10 C s 282 -1.680330 11 C px 343 -1.522608 13 O s Vector 424 Occ=0.000000D+00 E= 4.397901D+00 MO Center= -2.8D-01, 2.4D-01, 5.8D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -2.960191 10 C s 194 2.718422 8 C s 128 -2.294386 5 C py 266 -1.519467 10 C dxx 169 -1.496864 7 C s 240 1.440806 9 C dyy 316 -1.442186 12 N py 238 1.339672 9 C dxy 14 1.281450 1 O s 459 -1.260883 17 O s Vector 425 Occ=0.000000D+00 E= 4.432733D+00 MO Center= -7.6D-01, 1.4D-01, -1.3D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -8.422194 5 C s 97 7.671222 4 C s 281 -3.761114 11 C s 99 3.516814 4 C py 165 -3.496381 7 C s 127 -3.266698 5 C px 169 -2.909972 7 C s 194 2.923426 8 C s 546 2.799812 23 H s 252 2.549130 10 C s Vector 426 Occ=0.000000D+00 E= 4.450241D+00 MO Center= -1.2D-01, 8.0D-01, -1.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.223366 11 C s 252 -4.113448 10 C s 223 3.848359 9 C s 97 -3.769818 4 C s 269 -2.867314 10 C dyy 129 2.618600 5 C pz 194 -2.371306 8 C s 237 2.302846 9 C dxx 296 1.733589 11 C dxy 225 -1.688690 9 C py Vector 427 Occ=0.000000D+00 E= 4.458761D+00 MO Center= -9.8D-01, 6.1D-01, -3.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.607653 8 C s 223 -5.954247 9 C s 128 -5.340373 5 C py 97 -3.930442 4 C s 196 -3.645721 8 C py 225 3.338587 9 C py 252 2.498725 10 C s 99 -2.399647 4 C py 397 -2.390743 15 O s 224 2.112837 9 C px Vector 428 Occ=0.000000D+00 E= 4.525802D+00 MO Center= -1.3D+00, 3.4D-01, -3.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.355830 5 C s 97 -7.088979 4 C s 194 -6.249336 8 C s 252 -5.401838 10 C s 196 5.031285 8 C py 223 4.504745 9 C s 129 4.463134 5 C pz 127 3.650588 5 C px 122 -3.613809 5 C s 99 -3.531773 4 C py Vector 429 Occ=0.000000D+00 E= 4.563429D+00 MO Center= -5.5D-01, -2.2D-02, -1.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 4.711963 8 C s 224 4.116190 9 C px 254 -3.577544 10 C py 126 -3.512193 5 C s 223 -3.348557 9 C s 98 -3.154102 4 C px 128 3.053784 5 C py 238 -2.978124 9 C dxy 283 -2.581198 11 C py 195 2.566533 8 C px Vector 430 Occ=0.000000D+00 E= 4.586451D+00 MO Center= 1.1D+00, -4.9D-01, 3.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.419488 5 C s 225 -3.974896 9 C py 196 3.286233 8 C py 281 -2.940598 11 C s 316 -2.766714 12 N py 224 2.750306 9 C px 254 -2.746323 10 C py 267 2.724847 10 C dxy 372 -2.225468 14 O s 343 2.168677 13 O s Vector 431 Occ=0.000000D+00 E= 4.615164D+00 MO Center= 4.6D-02, -1.2D-01, -5.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.935621 4 C s 252 -3.791554 10 C s 254 3.082121 10 C py 282 2.805734 11 C px 238 2.706277 9 C dxy 283 2.525765 11 C py 126 2.426762 5 C s 269 2.394503 10 C dyy 98 2.291193 4 C px 224 -2.297491 9 C px Vector 432 Occ=0.000000D+00 E= 4.651042D+00 MO Center= 2.5D-01, -6.2D-01, 1.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 5.075407 11 C px 254 4.897605 10 C py 223 -3.991435 9 C s 97 3.486842 4 C s 112 3.100322 4 C dxy 98 2.983781 4 C px 283 2.870623 11 C py 238 -2.691140 9 C dxy 99 -2.649403 4 C py 397 2.457868 15 O s Vector 433 Occ=0.000000D+00 E= 4.712758D+00 MO Center= -2.2D-01, -7.1D-02, -2.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.395520 5 C s 281 7.555780 11 C s 194 -5.486063 8 C s 296 -5.046233 11 C dxy 252 -4.862055 10 C s 97 -4.412523 4 C s 209 3.185773 8 C dxy 122 -3.036259 5 C s 397 3.045908 15 O s 269 3.009873 10 C dyy Vector 434 Occ=0.000000D+00 E= 4.815371D+00 MO Center= -1.0D+00, -6.0D-01, -1.0D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.866027 5 C s 194 -3.328309 8 C s 97 -3.271826 4 C s 223 2.569078 9 C s 122 -2.467240 5 C s 238 2.336571 9 C dxy 281 2.251539 11 C s 169 2.212787 7 C s 209 2.221071 8 C dxy 269 2.142785 10 C dyy Vector 435 Occ=0.000000D+00 E= 4.844222D+00 MO Center= 7.6D-01, -1.4D-01, 9.2D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.792688 5 C s 535 3.884036 22 H s 298 -2.921956 11 C dyy 266 2.878206 10 C dxx 248 2.608885 10 C s 281 -2.367692 11 C s 430 2.305881 16 N s 296 2.229446 11 C dxy 277 -2.201863 11 C s 426 -2.082450 16 N s Vector 436 Occ=0.000000D+00 E= 4.877661D+00 MO Center= -1.2D+00, 1.4D-01, -2.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.024398 16 N s 126 -2.318591 5 C s 39 -1.990154 2 N s 296 1.915623 11 C dxy 114 1.852905 4 C dyy 97 1.823907 4 C s 535 1.832818 22 H s 112 1.791241 4 C dxy 211 -1.763869 8 C dyy 190 -1.666685 8 C s Vector 437 Occ=0.000000D+00 E= 4.933612D+00 MO Center= 7.3D-01, -1.2D-01, 1.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.218664 12 N s 426 -3.422103 16 N s 39 -2.069018 2 N s 112 1.776072 4 C dxy 269 -1.774957 10 C dyy 196 1.656488 8 C py 97 1.627612 4 C s 296 1.633782 11 C dxy 194 1.617450 8 C s 252 -1.609328 10 C s Vector 438 Occ=0.000000D+00 E= 4.969274D+00 MO Center= 1.4D+00, -5.2D-02, 5.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 1.601466 8 C px 97 1.548801 4 C s 322 1.515748 12 N dyz 328 -1.472505 12 N dyz 224 1.337571 9 C px 223 -1.298402 9 C s 426 1.189437 16 N s 281 -1.124943 11 C s 310 1.108718 12 N s 253 -1.085736 10 C px Vector 439 Occ=0.000000D+00 E= 4.985308D+00 MO Center= 5.3D-01, -8.9D-01, 2.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.514456 5 C s 281 -1.920165 11 C s 254 -1.160845 10 C py 320 1.059291 12 N dxz 196 0.934987 8 C py 98 0.922832 4 C px 194 -0.920764 8 C s 326 -0.882573 12 N dxz 49 -0.869031 2 N dxz 55 0.850721 2 N dxz Vector 440 Occ=0.000000D+00 E= 4.997644D+00 MO Center= 9.6D-01, -9.9D-01, 3.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 2.040804 7 C s 281 -1.680894 11 C s 130 -1.248076 5 C s 320 1.147234 12 N dxz 223 1.108204 9 C s 326 -1.077587 12 N dxz 254 -0.974135 10 C py 224 0.944299 9 C px 43 0.861327 2 N s 133 0.787800 5 C pz Vector 441 Occ=0.000000D+00 E= 5.013745D+00 MO Center= -4.4D-01, 1.0D+00, 7.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.413268 5 C s 281 -1.310596 11 C s 310 1.311276 12 N s 436 -1.111799 16 N dxz 39 1.088354 2 N s 194 1.080991 8 C s 196 1.056598 8 C py 442 1.049674 16 N dxz 426 -1.022065 16 N s 98 0.998457 4 C px Vector 442 Occ=0.000000D+00 E= 5.015797D+00 MO Center= -8.4D-01, -1.9D+00, -3.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.588507 2 N dyz 57 -1.459291 2 N dyz 97 -1.461416 4 C s 223 -1.030332 9 C s 126 1.024869 5 C s 113 -0.965192 4 C dxz 525 -0.836414 21 H s 54 0.780282 2 N dxy 100 0.698401 4 C pz 48 -0.692170 2 N dxy Vector 443 Occ=0.000000D+00 E= 5.037867D+00 MO Center= -1.3D+00, 1.7D+00, -1.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 438 1.487507 16 N dyz 444 -1.372953 16 N dyz 194 1.266590 8 C s 128 1.112233 5 C py 210 0.785599 8 C dxz 132 -0.776575 5 C py 126 -0.764719 5 C s 441 0.767021 16 N dxy 43 -0.725107 2 N s 505 0.722548 19 H s Vector 444 Occ=0.000000D+00 E= 5.127474D+00 MO Center= 4.1D-01, -8.3D-01, 1.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 2.709613 4 C dxy 296 2.537841 11 C dxy 281 -2.478591 11 C s 39 2.233216 2 N s 126 -2.241676 5 C s 430 2.220659 16 N s 343 1.708583 13 O s 535 1.528138 22 H s 122 1.454384 5 C s 287 1.406188 11 C py Vector 445 Occ=0.000000D+00 E= 5.134828D+00 MO Center= -6.1D-01, 1.4D+00, 3.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.863991 5 C s 281 1.710980 11 C s 296 -1.577123 11 C dxy 112 -1.536385 4 C dxy 39 -1.382359 2 N s 454 -1.180195 17 O pz 14 1.063396 1 O s 287 -0.997719 11 C py 450 0.939864 17 O pz 535 -0.899054 22 H s Vector 446 Occ=0.000000D+00 E= 5.141740D+00 MO Center= 1.2D+00, -8.8D-01, 6.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.414883 5 C s 133 1.033357 5 C pz 194 0.908041 8 C s 367 -0.852649 14 O pz 426 -0.807025 16 N s 372 0.761197 14 O s 228 -0.743218 9 C px 267 -0.719158 10 C dxy 9 0.710677 1 O pz 363 0.699002 14 O pz Vector 447 Occ=0.000000D+00 E= 5.148125D+00 MO Center= 1.1D+00, -9.2D-01, 3.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 1.240786 17 O s 126 1.133425 5 C s 426 -1.115115 16 N s 39 1.043930 2 N s 257 1.033469 10 C px 97 -1.023109 4 C s 267 -1.020654 10 C dxy 250 0.974667 10 C py 430 -0.948555 16 N s 338 0.884274 13 O pz Vector 448 Occ=0.000000D+00 E= 5.155249D+00 MO Center= 2.1D+00, -8.7D-01, 7.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 1.548436 9 C s 426 -1.179816 16 N s 39 1.167798 2 N s 43 1.112203 2 N s 367 1.093985 14 O pz 250 0.979736 10 C py 267 -0.961478 10 C dxy 194 0.955433 8 C s 238 0.938759 9 C dxy 254 -0.885651 10 C py Vector 449 Occ=0.000000D+00 E= 5.160202D+00 MO Center= -8.8D-01, -4.6D-01, -4.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 -1.310478 2 N px 14 1.252952 1 O s 72 -1.106148 3 O s 128 -1.002017 5 C py 314 -0.972477 12 N s 43 -0.964251 2 N s 103 -0.930434 4 C py 67 -0.909291 3 O pz 431 0.903147 16 N px 39 -0.886909 2 N s Vector 450 Occ=0.000000D+00 E= 5.165059D+00 MO Center= 2.3D-01, 3.1D-01, 1.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.688333 2 N s 296 2.454847 11 C dxy 112 2.175469 4 C dxy 128 -1.693799 5 C py 97 -1.607600 4 C s 314 1.585889 12 N s 169 1.368991 7 C s 250 1.359627 10 C py 98 1.328227 4 C px 343 -1.276076 13 O s Vector 451 Occ=0.000000D+00 E= 5.175030D+00 MO Center= -2.0D+00, 2.1D-01, -7.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 0.992978 9 C s 169 0.938933 7 C s 147 0.918847 6 H s 483 0.909122 18 O pz 316 -0.781473 12 N py 343 0.767521 13 O s 127 0.744532 5 C px 479 -0.722115 18 O pz 432 0.690927 16 N py 123 0.683589 5 C px Vector 452 Occ=0.000000D+00 E= 5.179728D+00 MO Center= 7.6D-01, 7.4D-01, 4.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -2.966203 16 N s 223 2.818750 9 C s 126 2.416369 5 C s 238 2.407027 9 C dxy 252 -2.214960 10 C s 195 -2.034422 8 C px 169 -1.843762 7 C s 267 -1.784617 10 C dxy 250 1.768853 10 C py 224 -1.668289 9 C px Vector 453 Occ=0.000000D+00 E= 5.188872D+00 MO Center= -7.8D-01, -1.2D-01, -3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 1.946438 11 C dxy 169 1.811660 7 C s 238 -1.818447 9 C dxy 130 -1.690583 5 C s 223 -1.590468 9 C s 343 -1.481681 13 O s 209 -1.471940 8 C dxy 165 -1.418650 7 C s 269 -1.394695 10 C dyy 316 1.382738 12 N py Vector 454 Occ=0.000000D+00 E= 5.203761D+00 MO Center= -7.1D-01, -8.3D-01, -4.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.902970 5 C s 72 2.919851 3 O s 43 -2.468977 2 N s 44 2.331570 2 N px 122 -1.627368 5 C s 102 -1.476206 4 C px 194 -1.395138 8 C s 343 1.363890 13 O s 431 1.363339 16 N px 228 1.324318 9 C px Vector 455 Occ=0.000000D+00 E= 5.215948D+00 MO Center= -7.6D-01, 9.6D-01, -6.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.792468 16 N s 169 3.207711 7 C s 126 -2.615760 5 C s 488 -2.555802 18 O s 199 2.488862 8 C px 130 -2.174197 5 C s 343 2.123890 13 O s 287 -1.931840 11 C py 316 -1.914767 12 N py 257 1.895570 10 C px Vector 456 Occ=0.000000D+00 E= 5.228283D+00 MO Center= -4.3D-01, -9.6D-01, -1.1D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.497208 2 N s 169 3.251598 7 C s 102 2.218835 4 C px 130 -1.891895 5 C s 39 -1.821204 2 N s 343 1.731091 13 O s 535 1.627097 22 H s 316 -1.586937 12 N py 133 1.575888 5 C pz 72 -1.551223 3 O s Vector 457 Occ=0.000000D+00 E= 5.232936D+00 MO Center= 3.6D-02, -5.3D-01, -2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 3.505601 3 O s 44 3.230004 2 N px 14 -3.103125 1 O s 132 -3.082751 5 C py 343 -2.935193 13 O s 286 2.519591 11 C px 488 -2.515567 18 O s 316 2.462650 12 N py 45 -2.100400 2 N py 102 -1.902484 4 C px Vector 458 Occ=0.000000D+00 E= 5.258676D+00 MO Center= 1.3D+00, -4.2D-01, 6.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -4.043832 14 O s 430 -3.869517 16 N s 14 3.682119 1 O s 316 -3.362344 12 N py 314 3.238174 12 N s 43 -2.976795 2 N s 459 2.896494 17 O s 286 -2.727759 11 C px 44 -2.401829 2 N px 200 2.232702 8 C py Vector 459 Occ=0.000000D+00 E= 5.271761D+00 MO Center= 3.0D-01, 1.0D+00, 1.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.356240 8 C s 314 -2.947533 12 N s 430 -2.953063 16 N s 459 2.766396 17 O s 126 -2.489719 5 C s 372 2.348415 14 O s 224 2.233690 9 C px 43 2.124407 2 N s 195 1.709461 8 C px 14 -1.631832 1 O s Vector 460 Occ=0.000000D+00 E= 5.280494D+00 MO Center= -1.7D+00, 1.5D+00, -6.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 4.575855 18 O s 431 3.531156 16 N px 430 -3.483444 16 N s 132 2.424470 5 C py 459 -2.174230 17 O s 199 -1.909867 8 C px 228 1.870047 9 C px 43 1.829832 2 N s 72 -1.733462 3 O s 433 1.620058 16 N pz Vector 461 Occ=0.000000D+00 E= 5.294990D+00 MO Center= -1.3D+00, -1.3D+00, -9.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.385292 2 N s 72 -3.819286 3 O s 126 3.403991 5 C s 44 -2.487034 2 N px 223 -2.378807 9 C s 102 2.252017 4 C px 296 1.838324 11 C dxy 114 1.711001 4 C dyy 535 1.670996 22 H s 426 1.629028 16 N s Vector 462 Occ=0.000000D+00 E= 5.376081D+00 MO Center= 4.1D-01, -6.8D-01, 1.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.136633 5 C s 310 -5.934505 12 N s 39 -5.481205 2 N s 281 4.090090 11 C s 426 -3.642541 16 N s 223 3.556820 9 C s 122 -3.184426 5 C s 269 2.847060 10 C dyy 277 -2.656670 11 C s 248 2.275687 10 C s Vector 463 Occ=0.000000D+00 E= 5.517128D+00 MO Center= -7.6D-01, -4.4D-01, -1.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.636565 2 N s 426 -8.238219 16 N s 223 5.681787 9 C s 225 -3.871554 9 C py 196 3.844331 8 C py 310 -3.674267 12 N s 99 3.631461 4 C py 254 -2.772616 10 C py 43 -2.369450 2 N s 281 -2.359320 11 C s Vector 464 Occ=0.000000D+00 E= 5.534785D+00 MO Center= 5.5D-01, 5.2D-01, 3.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 8.809458 12 N s 426 -7.970728 16 N s 253 -4.504462 10 C px 281 -3.759096 11 C s 194 3.633848 8 C s 39 -3.493017 2 N s 224 2.605828 9 C px 97 2.430974 4 C s 196 2.421473 8 C py 248 -2.422801 10 C s Vector 465 Occ=0.000000D+00 E= 5.586715D+00 MO Center= 4.2D-01, -3.3D-01, 2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.060361 7 C s 252 2.581974 10 C s 253 -2.429565 10 C px 126 -2.354047 5 C s 281 -2.103049 11 C s 97 2.037363 4 C s 54 1.928203 2 N dxy 196 -1.924295 8 C py 225 1.929971 9 C py 194 1.886828 8 C s Vector 466 Occ=0.000000D+00 E= 5.596805D+00 MO Center= 3.9D-01, -5.9D-02, 2.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 2.456335 12 N dxy 267 2.439101 10 C dxy 223 -2.126170 9 C s 112 -1.727835 4 C dxy 310 1.609678 12 N s 253 -1.492028 10 C px 128 1.461148 5 C py 252 1.256718 10 C s 54 -1.200420 2 N dxy 56 1.096615 2 N dyy Vector 467 Occ=0.000000D+00 E= 5.651547D+00 MO Center= -1.4D+00, 9.1D-01, -1.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 2.810517 16 N dxy 430 -2.515337 16 N s 196 2.446412 8 C py 281 -2.363759 11 C s 428 2.333398 16 N py 195 -2.274434 8 C px 54 1.996334 2 N dxy 209 -1.977837 8 C dxy 223 1.882017 9 C s 99 1.776870 4 C py Vector 468 Occ=0.000000D+00 E= 5.666130D+00 MO Center= 9.2D-01, -1.3D+00, 3.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.603772 10 C px 223 2.499592 9 C s 112 -2.036054 4 C dxy 311 2.039271 12 N px 252 -1.818984 10 C s 41 1.609569 2 N py 54 1.590708 2 N dxy 99 1.581791 4 C py 249 1.445413 10 C px 324 -1.438425 12 N dxx Vector 469 Occ=0.000000D+00 E= 5.779887D+00 MO Center= -1.8D-01, 1.3D+00, 2.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.572671 5 C s 267 3.669538 10 C dxy 209 3.182193 8 C dxy 225 -2.868951 9 C py 325 2.856161 12 N dxy 97 -2.821220 4 C s 238 2.783169 9 C dxy 122 -2.568357 5 C s 196 2.341981 8 C py 212 2.234375 8 C dyz Vector 470 Occ=0.000000D+00 E= 5.800111D+00 MO Center= 1.3D-01, -1.5D+00, 6.2D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.514494 5 C s 112 -4.426879 4 C dxy 267 -3.826339 10 C dxy 296 -3.698226 11 C dxy 325 -2.957999 12 N dxy 194 -2.629311 8 C s 122 -2.439290 5 C s 277 2.373283 11 C s 115 -2.121033 4 C dyz 281 -2.116466 11 C s Vector 471 Occ=0.000000D+00 E= 5.988893D+00 MO Center= 8.4D-01, 2.2D+00, 7.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 4.181997 9 C py 252 4.123082 10 C s 196 -3.529670 8 C py 426 2.590940 16 N s 223 -2.399512 9 C s 401 -2.319598 15 O s 126 -2.306891 5 C s 253 -2.118871 10 C px 546 2.097804 23 H s 254 1.979358 10 C py Vector 472 Occ=0.000000D+00 E= 6.238606D+00 MO Center= -1.6D-01, 2.2D+00, 4.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.418400 8 C s 223 -1.919609 9 C s 252 1.866376 10 C s 224 1.839253 9 C px 238 -1.806707 9 C dxy 426 1.657347 16 N s 195 1.513759 8 C px 196 -1.413710 8 C py 221 -1.383469 9 C py 395 -1.368912 15 O py Vector 473 Occ=0.000000D+00 E= 6.338985D+00 MO Center= -3.3D-01, 1.9D+00, 3.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 2.814936 8 C dxy 238 2.302599 9 C dxy 252 -2.220319 10 C s 430 -1.901262 16 N s 281 1.600028 11 C s 441 -1.581370 16 N dxy 210 1.530623 8 C dxz 223 1.517275 9 C s 424 -1.413934 16 N py 237 -1.364440 9 C dxx Vector 474 Occ=0.000000D+00 E= 6.376086D+00 MO Center= -1.6D-01, -1.6D+00, -2.1D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 2.225462 9 C dxy 269 2.200813 10 C dyy 112 -2.107419 4 C dxy 223 2.056057 9 C s 39 2.001038 2 N s 194 -2.002586 8 C s 126 1.922727 5 C s 277 -1.742673 11 C s 122 -1.657131 5 C s 209 1.580887 8 C dxy Vector 475 Occ=0.000000D+00 E= 6.396406D+00 MO Center= 1.8D+00, -9.6D-01, 6.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 269 2.242635 10 C dyy 327 -1.959388 12 N dyy 126 1.948566 5 C s 97 -1.519750 4 C s 310 1.407387 12 N s 314 -1.394770 12 N s 307 -1.386930 12 N px 43 1.324213 2 N s 366 1.254369 14 O py 238 1.247983 9 C dxy Vector 476 Occ=0.000000D+00 E= 6.479287D+00 MO Center= -1.8D+00, 1.9D+00, -1.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.857287 16 N px 481 1.745329 18 O px 488 1.429579 18 O s 440 -1.375042 16 N dxx 498 1.337633 18 O dxx 459 -1.148095 17 O s 223 1.017124 9 C s 196 -0.960011 8 C py 500 0.960652 18 O dxz 477 -0.927666 18 O px Vector 477 Occ=0.000000D+00 E= 6.508559D+00 MO Center= -9.3D-02, -1.6D+00, 2.9D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.494837 2 N px 98 -1.435695 4 C px 308 1.219294 12 N py 126 -1.176449 5 C s 325 1.153344 12 N dxy 14 -1.110771 1 O s 40 1.088926 2 N px 254 -1.074960 10 C py 282 -1.060581 11 C px 8 -1.034506 1 O py Vector 478 Occ=0.000000D+00 E= 6.523474D+00 MO Center= 1.8D+00, -1.0D+00, 5.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 1.984145 12 N py 325 1.941239 12 N dxy 254 -1.791543 10 C py 281 -1.749350 11 C s 126 1.396961 5 C s 312 1.254928 12 N py 337 1.226711 13 O py 267 1.155143 10 C dxy 343 -1.150626 13 O s 98 1.114486 4 C px Vector 479 Occ=0.000000D+00 E= 6.858528D+00 MO Center= -7.2D-01, -3.5D+00, -1.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.159452 1 O dxz 22 0.830903 1 O dyz 223 0.615674 9 C s 18 -0.567299 1 O dxx 26 -0.565246 1 O dxz 126 0.528196 5 C s 80 -0.514764 3 O dyz 23 0.499220 1 O dzz 169 -0.458354 7 C s 28 -0.418758 1 O dyz Vector 480 Occ=0.000000D+00 E= 6.864289D+00 MO Center= 3.2D+00, -7.8D-01, 1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 1.170702 14 O dxz 380 0.934778 14 O dyz 310 0.766208 12 N s 351 0.706227 13 O dyz 314 0.623485 12 N s 384 -0.579398 14 O dxz 97 0.491244 4 C s 349 -0.473027 13 O dxz 386 -0.452224 14 O dyz 376 -0.438924 14 O dxx Vector 481 Occ=0.000000D+00 E= 6.873406D+00 MO Center= -5.8D-01, 2.9D+00, 4.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.189111 17 O dxz 169 -0.692657 7 C s 407 0.686721 15 O dxz 126 0.618978 5 C s 471 -0.594096 17 O dxz 467 -0.582910 17 O dyz 409 -0.512956 15 O dyz 281 0.497947 11 C s 463 -0.448672 17 O dxx 133 -0.392664 5 C pz Vector 482 Occ=0.000000D+00 E= 6.893355D+00 MO Center= -6.7D-01, -1.3D+00, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.226099 3 O dyz 194 -0.791210 8 C s 349 -0.688232 13 O dxz 86 -0.631877 3 O dyz 128 0.621244 5 C py 546 0.514300 23 H s 22 0.507185 1 O dyz 77 -0.499954 3 O dxy 254 -0.469525 10 C py 314 0.443375 12 N s Vector 483 Occ=0.000000D+00 E= 6.896540D+00 MO Center= 1.8D+00, -4.0D-01, 5.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.714280 11 C s 349 1.152716 13 O dxz 80 0.847537 3 O dyz 546 -0.784691 23 H s 169 0.766734 7 C s 351 -0.652178 13 O dyz 253 0.642022 10 C px 378 0.636682 14 O dxz 401 0.610569 15 O s 252 -0.606966 10 C s Vector 484 Occ=0.000000D+00 E= 6.902513D+00 MO Center= -2.2D+00, 1.6D+00, -3.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.287968 7 C s 496 -1.218999 18 O dyz 223 1.093069 9 C s 252 -0.941738 10 C s 97 -0.775788 4 C s 130 -0.742718 5 C s 148 0.700540 6 H s 131 0.691530 5 C px 502 0.629359 18 O dyz 127 0.592331 5 C px Vector 485 Occ=0.000000D+00 E= 6.963661D+00 MO Center= 2.1D+00, -5.9D-01, 6.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -2.160549 12 N s 126 2.081458 5 C s 43 -1.541130 2 N s 252 1.438693 10 C s 257 0.981766 10 C px 535 0.903275 22 H s 296 0.832528 11 C dxy 169 -0.828116 7 C s 165 -0.756109 7 C s 194 0.682121 8 C s Vector 486 Occ=0.000000D+00 E= 6.971579D+00 MO Center= 5.5D-01, -2.4D+00, 2.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.283923 2 N s 281 2.248256 11 C s 253 1.630881 10 C px 194 -1.221009 8 C s 97 -1.158404 4 C s 314 -1.146654 12 N s 252 -1.102398 10 C s 254 1.012386 10 C py 310 -1.001040 12 N s 169 0.912264 7 C s Vector 487 Occ=0.000000D+00 E= 7.000674D+00 MO Center= 2.3D+00, -7.2D-01, 8.1D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.840577 11 C s 223 -2.347232 9 C s 128 1.541465 5 C py 97 -1.533067 4 C s 254 1.533362 10 C py 312 -1.509343 12 N py 43 1.269004 2 N s 98 -1.257354 4 C px 339 1.063459 13 O s 195 1.025716 8 C px Vector 488 Occ=0.000000D+00 E= 7.024416D+00 MO Center= -2.0D+00, 1.9D+00, -2.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -2.428996 9 C s 165 2.329634 7 C s 430 2.209620 16 N s 169 1.781078 7 C s 195 1.714232 8 C px 98 1.437631 4 C px 99 -1.362599 4 C py 129 1.299537 5 C pz 199 1.182427 8 C px 426 1.135259 16 N s Vector 489 Occ=0.000000D+00 E= 7.038031D+00 MO Center= -1.2D+00, -1.0D+00, -3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.860372 11 C s 98 -2.058325 4 C px 165 -1.829950 7 C s 169 -1.729342 7 C s 254 1.572193 10 C py 196 -1.500180 8 C py 129 -1.339264 5 C pz 194 1.242417 8 C s 41 -1.074052 2 N py 43 -1.065462 2 N s Vector 490 Occ=0.000000D+00 E= 7.042742D+00 MO Center= -1.6D+00, 1.4D+00, -1.8D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 2.528034 5 C py 223 2.058848 9 C s 194 -1.669828 8 C s 196 1.635237 8 C py 99 1.521858 4 C py 225 -1.487720 9 C py 254 -1.465550 10 C py 169 -1.327644 7 C s 430 -1.283026 16 N s 97 1.036542 4 C s Vector 491 Occ=0.000000D+00 E= 7.052121D+00 MO Center= -1.1D+00, -2.7D+00, -4.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.618755 5 C py 281 -1.265890 11 C s 196 1.224458 8 C py 254 -1.004941 10 C py 22 -0.952939 1 O dyz 194 -0.922598 8 C s 97 0.848324 4 C s 225 -0.784548 9 C py 169 0.750251 7 C s 129 0.706107 5 C pz Vector 492 Occ=0.000000D+00 E= 7.055585D+00 MO Center= 2.7D+00, -6.4D-01, 9.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 380 1.012425 14 O dyz 349 0.817817 13 O dxz 351 0.792437 13 O dyz 386 -0.731803 14 O dyz 378 -0.714598 14 O dxz 328 -0.709808 12 N dyz 357 -0.575671 13 O dyz 355 -0.567632 13 O dxz 252 0.533449 10 C s 281 0.530676 11 C s Vector 493 Occ=0.000000D+00 E= 7.074727D+00 MO Center= -1.3D+00, 2.4D+00, 1.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 -0.919225 18 O dxz 467 0.904382 17 O dyz 169 0.731290 7 C s 409 -0.605736 15 O dyz 500 0.602820 18 O dxz 473 -0.594430 17 O dyz 165 0.560479 7 C s 197 0.528310 8 C pz 429 -0.509384 16 N pz 497 -0.454061 18 O dzz Vector 494 Occ=0.000000D+00 E= 7.086173D+00 MO Center= -8.6D-01, -2.5D+00, -2.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.944105 7 C s 78 0.932891 3 O dxz 22 0.819599 1 O dyz 223 -0.796539 9 C s 281 0.668388 11 C s 84 -0.628295 3 O dxz 20 -0.614833 1 O dxz 133 -0.572059 5 C pz 165 -0.572540 7 C s 28 -0.550252 1 O dyz Vector 495 Occ=0.000000D+00 E= 7.100115D+00 MO Center= 2.7D+00, 5.8D-02, 9.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 2.482255 11 C s 254 2.280867 10 C py 223 -1.744457 9 C s 351 1.152186 13 O dyz 380 -1.085589 14 O dyz 224 -0.975284 9 C px 283 0.956772 11 C py 97 -0.945433 4 C s 225 0.918725 9 C py 312 -0.808945 12 N py Vector 496 Occ=0.000000D+00 E= 7.100513D+00 MO Center= 8.0D-01, 1.7D+00, 7.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -1.142551 11 C s 126 1.079388 5 C s 169 1.060762 7 C s 409 0.997939 15 O dyz 406 -0.717488 15 O dxy 415 -0.720833 15 O dyz 130 -0.712061 5 C s 133 0.688457 5 C pz 43 0.651590 2 N s 410 0.652178 15 O dzz Vector 497 Occ=0.000000D+00 E= 7.111444D+00 MO Center= -2.4D-01, 2.4D+00, 4.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.998992 15 O dxz 465 -0.740756 17 O dxz 413 -0.687500 15 O dxz 409 -0.677341 15 O dyz 494 0.664246 18 O dxz 223 0.514457 9 C s 500 -0.511084 18 O dxz 471 0.471245 17 O dxz 415 0.459492 15 O dyz 442 -0.420057 16 N dxz Vector 498 Occ=0.000000D+00 E= 7.178789D+00 MO Center= 1.4D+00, -1.3D+00, 4.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.057160 5 C py 312 0.853730 12 N py 254 -0.800409 10 C py 77 -0.783899 3 O dxy 195 0.673466 8 C px 224 0.650598 9 C px 165 0.616902 7 C s 252 0.591512 10 C s 98 -0.585045 4 C px 350 -0.583618 13 O dyy Vector 499 Occ=0.000000D+00 E= 7.188710D+00 MO Center= 4.8D-01, -1.8D+00, 1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.823394 11 C s 97 -1.589533 4 C s 283 1.160307 11 C py 126 1.143483 5 C s 196 -1.005242 8 C py 252 -1.004999 10 C s 99 -0.999132 4 C py 77 0.982331 3 O dxy 296 -0.931852 11 C dxy 128 -0.910367 5 C py Vector 500 Occ=0.000000D+00 E= 7.204297D+00 MO Center= -1.6D+00, 2.5D+00, 7.6D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.760275 8 C s 493 1.297525 18 O dxy 128 -1.177933 5 C py 464 -1.096730 17 O dxy 281 -0.967560 11 C s 499 -0.964165 18 O dxy 470 0.846602 17 O dxy 224 0.826728 9 C px 455 -0.779867 17 O s 98 0.712654 4 C px Vector 501 Occ=0.000000D+00 E= 7.267426D+00 MO Center= -8.3D-01, 2.7D+00, 3.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.321058 16 N s 455 -2.016135 17 O s 238 1.158202 9 C dxy 195 1.145324 8 C px 223 -0.932484 9 C s 126 0.903996 5 C s 43 0.841857 2 N s 314 0.820942 12 N s 209 0.806297 8 C dxy 474 0.807097 17 O dzz Vector 502 Occ=0.000000D+00 E= 7.315917D+00 MO Center= 7.5D-01, -7.3D-01, 3.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.342912 2 N s 310 1.892031 12 N s 169 1.610451 7 C s 43 1.579719 2 N s 99 1.510318 4 C py 311 -1.516868 12 N px 41 1.490464 2 N py 281 -1.420018 11 C s 430 1.411556 16 N s 253 -1.277499 10 C px Vector 503 Occ=0.000000D+00 E= 7.351807D+00 MO Center= 1.4D-01, -1.6D+00, 9.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.491756 2 N s 310 -3.281847 12 N s 223 2.933709 9 C s 97 -2.858517 4 C s 99 2.856015 4 C py 253 2.243538 10 C px 41 1.994277 2 N py 43 1.982939 2 N s 252 1.802686 10 C s 195 -1.724351 8 C px Vector 504 Occ=0.000000D+00 E= 7.356868D+00 MO Center= -1.3D-01, 2.0D+00, 4.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 3.627418 12 N s 430 -3.457196 16 N s 426 -3.416755 16 N s 194 3.060622 8 C s 253 -2.691943 10 C px 281 -2.637565 11 C s 397 -2.215737 15 O s 428 2.099801 16 N py 196 1.720325 8 C py 195 -1.679740 8 C px Vector 505 Occ=0.000000D+00 E= 7.485753D+00 MO Center= 5.3D-01, 1.9D+00, 6.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 8.070763 15 O s 426 -4.745668 16 N s 225 -4.662735 9 C py 252 -4.448913 10 C s 196 3.578164 8 C py 398 -2.467428 15 O px 219 -2.419811 9 C s 223 2.324268 9 C s 240 -2.296628 9 C dyy 126 2.256489 5 C s Vector 506 Occ=0.000000D+00 E= 7.513222D+00 MO Center= 5.2D-01, 1.5D+00, 5.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 4.933218 15 O s 223 3.964170 9 C s 225 -3.890145 9 C py 126 3.630665 5 C s 281 3.299202 11 C s 253 3.152166 10 C px 194 -2.948910 8 C s 252 -2.843655 10 C s 196 2.777759 8 C py 219 -2.146615 9 C s Vector 507 Occ=0.000000D+00 E= 7.521600D+00 MO Center= -8.2D-01, -2.0D+00, -2.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.344591 2 N s 68 3.062474 3 O s 10 2.307283 1 O s 281 -2.261182 11 C s 368 1.942493 14 O s 484 -1.530452 18 O s 69 1.491518 3 O px 41 1.481936 2 N py 312 1.488932 12 N py 35 -1.374862 2 N s Vector 508 Occ=0.000000D+00 E= 7.528705D+00 MO Center= 1.4D+00, -4.0D-01, 6.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 3.375802 14 O s 314 2.295665 12 N s 484 -1.873848 18 O s 430 -1.729150 16 N s 10 -1.675681 1 O s 370 1.606915 14 O py 311 -1.556238 12 N px 253 -1.480136 10 C px 43 -1.435782 2 N s 281 -1.385664 11 C s Vector 509 Occ=0.000000D+00 E= 7.548424D+00 MO Center= 1.1D+00, 4.5D-01, 6.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 3.627105 13 O s 312 -3.302965 12 N py 254 3.259088 10 C py 455 -3.068348 17 O s 10 2.749592 1 O s 368 -2.711264 14 O s 225 2.090489 9 C py 196 -1.952275 8 C py 223 -1.678838 9 C s 98 1.563907 4 C px Vector 510 Occ=0.000000D+00 E= 7.573678D+00 MO Center= 1.7D-01, -7.5D-01, 1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.266641 9 C s 281 -4.804885 11 C s 68 -3.780232 3 O s 312 3.456865 12 N py 339 -3.367434 13 O s 10 3.242529 1 O s 98 3.244908 4 C px 40 -2.963282 2 N px 254 -2.895243 10 C py 368 2.857864 14 O s Vector 511 Occ=0.000000D+00 E= 7.582899D+00 MO Center= -1.4D+00, 4.1D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.346411 5 C s 223 -4.697890 9 C s 484 -4.195491 18 O s 455 4.125138 17 O s 195 3.792102 8 C px 98 3.767334 4 C px 427 -3.665453 16 N px 281 -3.619688 11 C s 10 3.572979 1 O s 68 -3.177108 3 O s Vector 512 Occ=0.000000D+00 E= 7.666377D+00 MO Center= -2.5D-02, 2.6D+00, 5.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -2.892350 16 N s 484 -2.839016 18 O s 194 2.787313 8 C s 427 -2.293052 16 N px 126 2.124023 5 C s 196 1.851858 8 C py 238 1.855319 9 C dxy 223 -1.777568 9 C s 455 1.704838 17 O s 209 1.547706 8 C dxy Vector 513 Occ=0.000000D+00 E= 7.693457D+00 MO Center= 9.8D-01, 2.3D+00, 8.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.235920 9 C px 195 2.687027 8 C px 399 2.407236 15 O py 412 -2.368998 15 O dxy 401 -2.351290 15 O s 545 -2.236187 23 H s 194 1.945986 8 C s 551 -1.808723 23 H px 406 1.781444 15 O dxy 254 -1.740356 10 C py Vector 514 Occ=0.000000D+00 E= 8.769953D+00 MO Center= 6.9D-01, -4.7D-01, 2.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.437734 11 C s 252 3.631633 10 C s 248 3.456118 10 C s 97 3.434826 4 C s 219 2.940580 9 C s 314 -2.712314 12 N s 281 2.370045 11 C s 93 2.288395 4 C s 223 2.224021 9 C s 169 2.110025 7 C s Vector 515 Occ=0.000000D+00 E= 8.810025D+00 MO Center= 1.7D-01, 2.8D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.211911 9 C s 194 4.053540 8 C s 223 3.408811 9 C s 97 -3.075354 4 C s 190 2.934339 8 C s 277 -2.757046 11 C s 93 -2.601280 4 C s 430 -2.325873 16 N s 43 2.253645 2 N s 236 -2.099138 9 C dzz Vector 516 Occ=0.000000D+00 E= 8.939481D+00 MO Center= -1.9D-01, 1.1D-02, -4.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.520166 10 C s 165 5.190423 7 C s 194 -3.732625 8 C s 97 -3.163824 4 C s 248 3.172638 10 C s 190 -3.137540 8 C s 169 2.865585 7 C s 126 -2.792273 5 C s 161 2.781203 7 C s 430 2.689711 16 N s Vector 517 Occ=0.000000D+00 E= 8.972559D+00 MO Center= -7.2D-01, -7.5D-02, -1.3D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 7.881984 7 C s 126 -5.772602 5 C s 169 5.613077 7 C s 161 3.941783 7 C s 252 -3.655902 10 C s 130 -2.474728 5 C s 97 2.351199 4 C s 173 -2.327840 7 C dxx 182 -2.337878 7 C dyy 176 -2.325467 7 C dyy Vector 518 Occ=0.000000D+00 E= 9.012122D+00 MO Center= -1.2D+00, -6.8D-02, -1.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.648513 5 C s 122 4.229527 5 C s 169 4.211586 7 C s 161 3.437393 7 C s 140 -2.994034 5 C dxx 143 -2.944567 5 C dyy 145 -2.855980 5 C dzz 139 -2.749369 5 C dzz 134 -2.703728 5 C dxx 137 -2.693070 5 C dyy Vector 519 Occ=0.000000D+00 E= 9.038111D+00 MO Center= -4.2D-02, 2.1D-01, 7.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.431008 8 C s 223 -7.025026 9 C s 97 -4.504966 4 C s 281 3.579218 11 C s 190 2.939953 8 C s 252 2.665115 10 C s 93 -2.635990 4 C s 219 -2.629844 9 C s 126 -2.329458 5 C s 277 2.175881 11 C s Vector 520 Occ=0.000000D+00 E= 9.137642D+00 MO Center= 3.5D-01, -5.9D-01, 1.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.936335 11 C s 97 7.383218 4 C s 252 6.917020 10 C s 223 -5.419230 9 C s 126 -5.043797 5 C s 194 4.587481 8 C s 277 -3.093121 11 C s 93 2.425806 4 C s 248 2.257577 10 C s 300 1.858051 11 C dzz Vector 521 Occ=0.000000D+00 E= 1.283876D+01 MO Center= 7.1D-01, -1.2D+00, 2.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 -5.305551 12 N s 39 5.246779 2 N s 35 4.666160 2 N s 306 -4.664278 12 N s 52 -2.240475 2 N dzz 318 2.244295 12 N dxx 323 2.246763 12 N dzz 47 -2.228894 2 N dxx 50 -2.238430 2 N dyy 321 2.223415 12 N dyy Vector 522 Occ=0.000000D+00 E= 1.285194D+01 MO Center= 7.1D-01, -5.6D-01, 3.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 5.460126 12 N s 306 4.699856 12 N s 39 4.473646 2 N s 35 3.865646 2 N s 426 -3.231688 16 N s 422 -2.781777 16 N s 318 -2.275620 12 N dxx 323 -2.278604 12 N dzz 321 -2.257996 12 N dyy 327 -1.933872 12 N dyy Vector 523 Occ=0.000000D+00 E= 1.287980D+01 MO Center= -1.3D+00, 1.2D+00, -8.9D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.423397 16 N s 422 5.807409 16 N s 39 3.732437 2 N s 434 -2.856012 16 N dxx 437 -2.863910 16 N dyy 439 -2.867578 16 N dzz 35 2.838479 2 N s 440 -2.490760 16 N dxx 445 -2.501413 16 N dzz 443 -2.458856 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.792827D+01 MO Center= 8.8D-01, -7.9D-01, 4.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -5.055707 12 N s 43 4.888513 2 N s 364 -3.472636 14 O s 339 -3.382138 13 O s 335 -3.356207 13 O s 64 3.336642 3 O s 6 3.266958 1 O s 343 3.268831 13 O s 368 -3.278707 14 O s 10 3.238289 1 O s Vector 525 Occ=0.000000D+00 E= 1.795283D+01 MO Center= -6.1D-01, 2.2D+00, 3.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.231516 16 N s 451 4.974954 17 O s 455 4.907560 17 O s 459 -4.275283 17 O s 480 3.968662 18 O s 484 3.813768 18 O s 314 -3.726257 12 N s 488 -3.546144 18 O s 223 -2.624696 9 C s 397 -2.552862 15 O s Vector 526 Occ=0.000000D+00 E= 1.796506D+01 MO Center= 5.0D-01, -1.8D+00, 1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.135470 2 N s 314 5.586614 12 N s 64 4.092224 3 O s 68 4.036444 3 O s 6 3.985948 1 O s 10 3.984105 1 O s 14 -3.877697 1 O s 335 3.521179 13 O s 339 3.512908 13 O s 72 -3.491352 3 O s Vector 527 Occ=0.000000D+00 E= 1.802993D+01 MO Center= 1.3D-01, 1.9D+00, 5.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.490300 15 O s 393 5.727792 15 O s 430 5.294253 16 N s 488 -4.601024 18 O s 484 4.311637 18 O s 480 4.021299 18 O s 223 3.738499 9 C s 314 3.027830 12 N s 252 -2.685189 10 C s 405 -2.604368 15 O dxx Vector 528 Occ=0.000000D+00 E= 1.814370D+01 MO Center= 1.1D+00, -1.5D+00, 3.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.752467 1 O s 343 -5.573650 13 O s 372 5.479843 14 O s 72 -4.924601 3 O s 316 4.497247 12 N py 10 -4.360966 1 O s 339 4.318371 13 O s 368 -4.339956 14 O s 68 3.919270 3 O s 335 3.799835 13 O s Vector 529 Occ=0.000000D+00 E= 1.815507D+01 MO Center= 4.8D-01, -1.3D+00, 2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -5.872736 3 O s 14 5.649271 1 O s 343 5.432138 13 O s 372 -5.324906 14 O s 316 -4.781828 12 N py 68 4.469866 3 O s 10 -4.323215 1 O s 44 -4.161897 2 N px 339 -4.025303 13 O s 368 3.963654 14 O s Vector 530 Occ=0.000000D+00 E= 1.818428D+01 MO Center= -1.2D+00, 2.3D+00, 1.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.014914 17 O s 488 -6.711552 18 O s 455 -6.180729 17 O s 484 5.342454 18 O s 451 -4.873579 17 O s 480 4.278241 18 O s 431 -4.237687 16 N px 432 -3.653576 16 N py 397 -2.768986 15 O s 72 -2.622825 3 O s Vector 531 Occ=0.000000D+00 E= 3.554501D+01 MO Center= -1.1D+00, -7.0D-02, -2.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.670864 7 C s 169 5.773328 7 C s 161 5.279286 7 C s 157 -4.294082 7 C s 126 3.316970 5 C s 184 -2.948498 7 C dzz 182 -2.845095 7 C dyy 133 2.759396 5 C pz 179 -2.762927 7 C dxx 178 -2.654688 7 C dzz Vector 532 Occ=0.000000D+00 E= 3.569906D+01 MO Center= 3.8D-01, -3.5D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.474404 11 C s 194 4.160747 8 C s 97 4.044548 4 C s 252 3.832827 10 C s 126 3.716583 5 C s 169 3.268792 7 C s 219 3.032010 9 C s 273 -2.686316 11 C s 281 2.617153 11 C s 314 -2.187457 12 N s Vector 533 Occ=0.000000D+00 E= 3.615493D+01 MO Center= 4.0D-01, -2.6D-02, 2.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.173557 9 C s 277 -3.966768 11 C s 223 3.272896 9 C s 281 -3.270181 11 C s 215 -2.874271 9 C s 194 2.838453 8 C s 273 2.734405 11 C s 97 -2.411099 4 C s 190 2.211470 8 C s 237 -2.093650 9 C dxx Vector 534 Occ=0.000000D+00 E= 3.625115D+01 MO Center= -9.1D-03, 3.0D-01, -8.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.986037 10 C s 194 -6.072795 8 C s 126 4.166734 5 C s 165 -3.889998 7 C s 281 -3.429323 11 C s 190 -3.195655 8 C s 248 3.125030 10 C s 314 -3.105712 12 N s 186 2.818163 8 C s 244 -2.767925 10 C s Vector 535 Occ=0.000000D+00 E= 3.634835D+01 MO Center= -1.4D-01, -4.1D-01, -5.0D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.147557 4 C s 223 5.285268 9 C s 194 -4.837524 8 C s 252 -3.895172 10 C s 93 3.723658 4 C s 281 -3.329628 11 C s 89 -3.256971 4 C s 43 -3.059156 2 N s 114 -2.836965 4 C dyy 116 -2.346387 4 C dzz Vector 536 Occ=0.000000D+00 E= 3.669128D+01 MO Center= -1.6D-01, -9.8D-02, -2.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.256260 5 C s 252 -5.128698 10 C s 122 4.358304 5 C s 223 4.129716 9 C s 281 3.869657 11 C s 248 -3.821602 10 C s 165 -3.452440 7 C s 118 -3.371367 5 C s 97 -3.339811 4 C s 194 -3.220392 8 C s Vector 537 Occ=0.000000D+00 E= 3.684713D+01 MO Center= -2.6D-01, -6.8D-02, -1.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.425659 5 C s 97 4.068979 4 C s 194 3.843051 8 C s 165 -3.414810 7 C s 223 -3.161001 9 C s 93 3.136163 4 C s 281 -3.027909 11 C s 190 2.998471 8 C s 219 -2.815024 9 C s 43 -2.588446 2 N s Vector 538 Occ=0.000000D+00 E= 5.106927D+01 MO Center= 7.4D-03, -1.4D+00, 2.8D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.644077 2 N s 310 -4.674290 12 N s 35 4.179399 2 N s 31 -3.493087 2 N s 306 -2.993873 12 N s 302 2.480845 12 N s 426 -2.408566 16 N s 58 -2.188664 2 N dzz 56 -2.158236 2 N dyy 53 -2.136601 2 N dxx Vector 539 Occ=0.000000D+00 E= 5.113261D+01 MO Center= 7.0D-01, 7.1D-01, 4.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.315044 12 N s 426 -5.851659 16 N s 306 3.838451 12 N s 422 -3.408484 16 N s 302 -3.224578 12 N s 418 2.937857 16 N s 39 2.128005 2 N s 329 -2.048052 12 N dzz 324 -2.022835 12 N dxx 327 -1.967903 12 N dyy Vector 540 Occ=0.000000D+00 E= 5.140083D+01 MO Center= -6.0D-01, 1.5D-01, 8.6D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.828048 16 N s 39 5.747842 2 N s 310 3.761142 12 N s 422 3.602500 16 N s 418 -3.142306 16 N s 35 3.007939 2 N s 31 -2.619579 2 N s 306 2.353000 12 N s 440 -2.090073 16 N dxx 445 -2.095613 16 N dzz Vector 541 Occ=0.000000D+00 E= 6.772034D+01 MO Center= 1.2D+00, -1.4D+00, 4.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.922110 12 N s 43 -6.122146 2 N s 368 4.037432 14 O s 343 -3.954666 13 O s 339 3.687878 13 O s 10 -3.569415 1 O s 372 -3.408431 14 O s 68 -3.313356 3 O s 72 3.313479 3 O s 14 3.169726 1 O s Vector 542 Occ=0.000000D+00 E= 6.784399D+01 MO Center= -8.0D-02, 8.8D-01, 2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.270840 16 N s 314 -5.677874 12 N s 43 -4.111849 2 N s 455 3.914321 17 O s 459 -3.775962 17 O s 484 3.130902 18 O s 343 3.060918 13 O s 339 -2.981783 13 O s 488 -2.995491 18 O s 68 -2.766038 3 O s Vector 543 Occ=0.000000D+00 E= 6.789998D+01 MO Center= -4.6D-01, 1.9D-02, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.788026 16 N s 43 6.728451 2 N s 314 4.144801 12 N s 459 -3.734699 17 O s 14 -3.687341 1 O s 455 3.694842 17 O s 10 3.559048 1 O s 484 2.967357 18 O s 68 2.925986 3 O s 488 -2.882429 18 O s Vector 544 Occ=0.000000D+00 E= 6.823981D+01 MO Center= -2.9D-01, 2.1D+00, 3.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -6.636955 18 O s 397 6.410826 15 O s 484 5.340485 18 O s 430 4.634081 16 N s 223 4.402238 9 C s 393 3.716478 15 O s 389 -3.281695 15 O s 431 -3.200616 16 N px 480 3.159880 18 O s 252 -2.988412 10 C s Vector 545 Occ=0.000000D+00 E= 6.848491D+01 MO Center= 1.9D+00, -8.7D-01, 6.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 7.462498 13 O s 372 -7.363552 14 O s 316 -6.259095 12 N py 368 5.261220 14 O s 339 -5.227573 13 O s 14 -5.036414 1 O s 72 3.935712 3 O s 10 3.500384 1 O s 335 -3.041541 13 O s 364 3.010131 14 O s Vector 546 Occ=0.000000D+00 E= 6.855653D+01 MO Center= -2.4D-01, -2.2D+00, -7.0D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -7.997311 3 O s 14 7.832794 1 O s 44 -5.694080 2 N px 68 5.649171 3 O s 10 -5.427417 1 O s 343 4.957396 13 O s 372 -4.850009 14 O s 316 -4.503976 12 N py 339 -3.366124 13 O s 368 3.278237 14 O s Vector 547 Occ=0.000000D+00 E= 6.879427D+01 MO Center= -8.3D-01, 2.5D+00, 3.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.119835 17 O s 488 -6.653660 18 O s 455 -6.590231 17 O s 484 4.774934 18 O s 397 -4.666557 15 O s 431 -4.495901 16 N px 432 -4.222648 16 N py 451 -3.374114 17 O s 447 3.017817 17 O s 433 -2.816984 16 N pz center of mass -------------- x = 0.04585381 y = 0.00854256 z = 0.05183695 moments of inertia (a.u.) ------------------ 4059.994095006438 5.762147392661 -1056.564126238725 5.762147392661 3651.601669569526 -338.809698176932 -1056.564126238725 -338.809698176932 6385.370350909824 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 -0.301322 -0.921298 -0.921298 1.541275 1 0 1 0 0.295399 -0.591896 -0.591896 1.479191 1 0 0 1 -0.601512 -0.134627 -0.134627 -0.332257 2 2 0 0 -106.850729 -812.343182 -812.343182 1517.835635 2 1 1 0 0.714287 2.815445 2.815445 -4.916602 2 1 0 1 -10.126744 -279.736264 -279.736264 549.345785 2 0 2 0 -107.477483 -916.478001 -916.478001 1725.478518 2 0 1 1 -2.419666 -87.347303 -87.347303 172.274939 2 0 0 2 -75.621236 -223.585505 -223.585505 371.549773 Saving state for dft with suffix hess /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-126566.movecs initial hessian zero matrix atom: 1 xyz: 1(+) wall time: 26299.3 date: Fri Oct 15 13:24:24 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.93855E-07 Largest S eigenvalue : 5.55362E-06 Time after variat. SCF: 26310.5 Time prior to 1st pass: 26310.7 Total DFT energy = -961.313352200747 One electron energy = -3851.729833207455 Coulomb energy = 1742.878653770097 Exchange-Corr. energy = -121.236981778462 Nuclear repulsion energy = 1268.774809015073 Numeric. integr. density = 126.000002092262 Total iterative time = 280.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.998782 -6.938302 -0.146871 0.002258 -0.001739 0.000939 2 N -2.149397 -4.992092 -0.787143 0.000000 0.000000 0.000000 3 O -4.318173 -5.037181 -1.691397 0.000000 0.000000 0.000000 4 C -0.976632 -2.582132 -0.492898 0.000000 0.000000 0.000000 5 C -2.382761 -0.286541 -1.402385 0.000000 0.000000 0.000000 6 H -4.358712 -0.437584 -0.851683 0.000000 0.000000 0.000000 7 C -2.306615 -0.067967 -4.320703 0.000000 0.000000 0.000000 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 1 xyz: 1(-) wall time: 26675.8 date: Fri Oct 15 13:30:40 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94918E-07 Largest S eigenvalue : 5.55163E-06 Time after variat. SCF: 26686.6 Time prior to 1st pass: 26686.8 Total DFT energy = -961.313352178418 One electron energy = -3851.929975172183 Coulomb energy = 1742.973679988162 Exchange-Corr. energy = -121.241862716048 Nuclear repulsion energy = 1268.884805721651 Numeric. integr. density = 126.000002300584 Total iterative time = 273.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.018782 -6.938302 -0.146871 -0.002291 0.001814 -0.000990 2 N -2.149397 -4.992092 -0.787143 0.000000 0.000000 0.000000 3 O -4.318173 -5.037181 -1.691397 0.000000 0.000000 0.000000 4 C -0.976632 -2.582132 -0.492898 0.000000 0.000000 0.000000 5 C -2.382761 -0.286541 -1.402385 0.000000 0.000000 0.000000 6 H -4.358712 -0.437584 -0.851683 0.000000 0.000000 0.000000 7 C -2.306615 -0.067967 -4.320703 0.000000 0.000000 0.000000 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 1 xyz: 2(+) wall time: 27044.0 date: Fri Oct 15 13:36:48 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94152E-07 Largest S eigenvalue : 5.55384E-06 Time after variat. SCF: 27054.9 Time prior to 1st pass: 27055.1 Total DFT energy = -961.313343189333 One electron energy = -3852.257652199323 Coulomb energy = 1743.144404569071 Exchange-Corr. energy = -121.243289183221 Nuclear repulsion energy = 1269.043193624141 Numeric. integr. density = 126.000002358592 Total iterative time = 453.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.928302 -0.146871 -0.001795 0.004340 -0.001103 2 N -2.149397 -4.992092 -0.787143 0.000000 0.000000 0.000000 3 O -4.318173 -5.037181 -1.691397 0.000000 0.000000 0.000000 4 C -0.976632 -2.582132 -0.492898 0.000000 0.000000 0.000000 5 C -2.382761 -0.286541 -1.402385 0.000000 0.000000 0.000000 6 H -4.358712 -0.437584 -0.851683 0.000000 0.000000 0.000000 7 C -2.306615 -0.067967 -4.320703 0.000000 0.000000 0.000000 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 1 xyz: 2(-) wall time: 27591.5 date: Fri Oct 15 13:45:56 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94615E-07 Largest S eigenvalue : 5.55138E-06 Time after variat. SCF: 27602.6 Time prior to 1st pass: 27602.8 Total DFT energy = -961.313343546837 One electron energy = -3851.403929065721 Coulomb energy = 1742.708894087848 Exchange-Corr. energy = -121.235575776060 Nuclear repulsion energy = 1268.617267207096 Numeric. integr. density = 126.000001297055 Total iterative time = 457.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.948302 -0.146871 0.001701 -0.004179 0.001024 2 N -2.149397 -4.992092 -0.787143 0.000000 0.000000 0.000000 3 O -4.318173 -5.037181 -1.691397 0.000000 0.000000 0.000000 4 C -0.976632 -2.582132 -0.492898 0.000000 0.000000 0.000000 5 C -2.382761 -0.286541 -1.402385 0.000000 0.000000 0.000000 6 H -4.358712 -0.437584 -0.851683 0.000000 0.000000 0.000000 7 C -2.306615 -0.067967 -4.320703 0.000000 0.000000 0.000000 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 1 xyz: 3(+) wall time: 28143.7 date: Fri Oct 15 13:55:08 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94385E-07 Largest S eigenvalue : 5.55393E-06 Time after variat. SCF: 28154.6 Time prior to 1st pass: 28154.7 Total DFT energy = -961.313360324996 One electron energy = -3851.751374727050 Coulomb energy = 1742.888129510048 Exchange-Corr. energy = -121.238226683579 Nuclear repulsion energy = 1268.788111575585 Numeric. integr. density = 126.000002479380 Total iterative time = 274.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.136871 0.000974 -0.001099 0.000815 2 N -2.149397 -4.992092 -0.787143 0.000000 0.000000 0.000000 3 O -4.318173 -5.037181 -1.691397 0.000000 0.000000 0.000000 4 C -0.976632 -2.582132 -0.492898 0.000000 0.000000 0.000000 5 C -2.382761 -0.286541 -1.402385 0.000000 0.000000 0.000000 6 H -4.358712 -0.437584 -0.851683 0.000000 0.000000 0.000000 7 C -2.306615 -0.067967 -4.320703 0.000000 0.000000 0.000000 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 1 xyz: 3(-) wall time: 28513.2 date: Fri Oct 15 14:01:18 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94394E-07 Largest S eigenvalue : 5.55131E-06 Time after variat. SCF: 28524.0 Time prior to 1st pass: 28524.2 Total DFT energy = -961.313360159119 One electron energy = -3851.907650370676 Coulomb energy = 1742.963804418877 Exchange-Corr. energy = -121.240603339592 Nuclear repulsion energy = 1268.871089132272 Numeric. integr. density = 126.000001945300 Total iterative time = 277.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.156871 -0.001001 0.001150 -0.000843 2 N -2.149397 -4.992092 -0.787143 0.000000 0.000000 0.000000 3 O -4.318173 -5.037181 -1.691397 0.000000 0.000000 0.000000 4 C -0.976632 -2.582132 -0.492898 0.000000 0.000000 0.000000 5 C -2.382761 -0.286541 -1.402385 0.000000 0.000000 0.000000 6 H -4.358712 -0.437584 -0.851683 0.000000 0.000000 0.000000 7 C -2.306615 -0.067967 -4.320703 0.000000 0.000000 0.000000 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 2 xyz: 1(+) wall time: 28887.0 date: Fri Oct 15 14:07:31 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.95794E-07 Largest S eigenvalue : 5.55736E-06 Time after variat. SCF: 28897.9 Time prior to 1st pass: 28898.1 Total DFT energy = -961.313330387904 One electron energy = -3851.871012427104 Coulomb energy = 1742.945634900188 Exchange-Corr. energy = -121.238755688641 Nuclear repulsion energy = 1268.850802827652 Numeric. integr. density = 126.000001610983 Total iterative time = 458.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.001856 0.001268 -0.000567 2 N -2.139397 -4.992092 -0.787143 0.006831 -0.000610 0.001919 3 O -4.318173 -5.037181 -1.691397 0.000000 0.000000 0.000000 4 C -0.976632 -2.582132 -0.492898 0.000000 0.000000 0.000000 5 C -2.382761 -0.286541 -1.402385 0.000000 0.000000 0.000000 6 H -4.358712 -0.437584 -0.851683 0.000000 0.000000 0.000000 7 C -2.306615 -0.067967 -4.320703 0.000000 0.000000 0.000000 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 2 xyz: 1(-) wall time: 29465.5 date: Fri Oct 15 14:17:10 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.92855E-07 Largest S eigenvalue : 5.54805E-06 Time after variat. SCF: 29476.3 Time prior to 1st pass: 29476.4 Total DFT energy = -961.313330007799 One electron energy = -3851.789930052191 Coulomb energy = 1742.907344655343 Exchange-Corr. energy = -121.240123693639 Nuclear repulsion energy = 1268.809379082689 Numeric. integr. density = 126.000002742785 Total iterative time = 447.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.001823 -0.001185 0.000517 2 N -2.159397 -4.992092 -0.787143 -0.006975 0.000540 -0.001975 3 O -4.318173 -5.037181 -1.691397 0.000000 0.000000 0.000000 4 C -0.976632 -2.582132 -0.492898 0.000000 0.000000 0.000000 5 C -2.382761 -0.286541 -1.402385 0.000000 0.000000 0.000000 6 H -4.358712 -0.437584 -0.851683 0.000000 0.000000 0.000000 7 C -2.306615 -0.067967 -4.320703 0.000000 0.000000 0.000000 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 2 xyz: 2(+) wall time: 30036.2 date: Fri Oct 15 14:26:41 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94845E-07 Largest S eigenvalue : 5.54271E-06 Time after variat. SCF: 30047.0 Time prior to 1st pass: 30047.2 Total DFT energy = -961.313331575729 One electron energy = -3851.942744347533 Coulomb energy = 1742.978447268949 Exchange-Corr. energy = -121.238301756675 Nuclear repulsion energy = 1268.889267259530 Numeric. integr. density = 126.000002499026 Total iterative time = 452.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.001041 -0.003470 0.000646 2 N -2.149397 -4.982092 -0.787143 -0.000556 0.006657 -0.000608 3 O -4.318173 -5.037181 -1.691397 0.000000 0.000000 0.000000 4 C -0.976632 -2.582132 -0.492898 0.000000 0.000000 0.000000 5 C -2.382761 -0.286541 -1.402385 0.000000 0.000000 0.000000 6 H -4.358712 -0.437584 -0.851683 0.000000 0.000000 0.000000 7 C -2.306615 -0.067967 -4.320703 0.000000 0.000000 0.000000 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 2 xyz: 2(-) wall time: 30609.2 date: Fri Oct 15 14:36:14 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.93908E-07 Largest S eigenvalue : 5.56272E-06 Time after variat. SCF: 30620.1 Time prior to 1st pass: 30620.2 Total DFT energy = -961.313330853273 One electron energy = -3851.718613048970 Coulomb energy = 1742.874869758554 Exchange-Corr. energy = -121.240578569791 Nuclear repulsion energy = 1268.770991006935 Numeric. integr. density = 126.000001707150 Total iterative time = 455.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.001130 0.003627 -0.000722 2 N -2.149397 -5.002092 -0.787143 0.000639 -0.006748 0.000653 3 O -4.318173 -5.037181 -1.691397 0.000000 0.000000 0.000000 4 C -0.976632 -2.582132 -0.492898 0.000000 0.000000 0.000000 5 C -2.382761 -0.286541 -1.402385 0.000000 0.000000 0.000000 6 H -4.358712 -0.437584 -0.851683 0.000000 0.000000 0.000000 7 C -2.306615 -0.067967 -4.320703 0.000000 0.000000 0.000000 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 2 xyz: 3(+) wall time: 31186.7 date: Fri Oct 15 14:45:51 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.95481E-07 Largest S eigenvalue : 5.53226E-06 Time after variat. SCF: 31197.6 Time prior to 1st pass: 31197.8 Total DFT energy = -961.313348581070 One electron energy = -3851.831049200558 Coulomb energy = 1742.926636831067 Exchange-Corr. energy = -121.239182264018 Nuclear repulsion energy = 1268.830246052439 Numeric. integr. density = 126.000002645082 Total iterative time = 454.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000540 0.000766 -0.001092 2 N -2.149397 -4.992092 -0.777143 0.001925 -0.000643 0.003239 3 O -4.318173 -5.037181 -1.691397 0.000000 0.000000 0.000000 4 C -0.976632 -2.582132 -0.492898 0.000000 0.000000 0.000000 5 C -2.382761 -0.286541 -1.402385 0.000000 0.000000 0.000000 6 H -4.358712 -0.437584 -0.851683 0.000000 0.000000 0.000000 7 C -2.306615 -0.067967 -4.320703 0.000000 0.000000 0.000000 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 2 xyz: 3(-) wall time: 31761.9 date: Fri Oct 15 14:55:26 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.93308E-07 Largest S eigenvalue : 5.57357E-06 Time after variat. SCF: 31772.9 Time prior to 1st pass: 31773.0 Total DFT energy = -961.313348574352 One electron energy = -3851.827421271398 Coulomb energy = 1742.925101261216 Exchange-Corr. energy = -121.239618622546 Nuclear repulsion energy = 1268.828590058375 Numeric. integr. density = 126.000001780695 Total iterative time = 450.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000516 -0.000715 0.001061 2 N -2.149397 -4.992092 -0.797143 -0.001962 0.000591 -0.003246 3 O -4.318173 -5.037181 -1.691397 0.000000 0.000000 0.000000 4 C -0.976632 -2.582132 -0.492898 0.000000 0.000000 0.000000 5 C -2.382761 -0.286541 -1.402385 0.000000 0.000000 0.000000 6 H -4.358712 -0.437584 -0.851683 0.000000 0.000000 0.000000 7 C -2.306615 -0.067967 -4.320703 0.000000 0.000000 0.000000 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 3 xyz: 1(+) wall time: 32335.1 date: Fri Oct 15 15:04:59 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94298E-07 Largest S eigenvalue : 5.55345E-06 Time after variat. SCF: 32345.9 Time prior to 1st pass: 32346.1 Total DFT energy = -961.313339575012 One electron energy = -3852.215995516155 Coulomb energy = 1743.122005211722 Exchange-Corr. energy = -121.243595038235 Nuclear repulsion energy = 1269.024245767657 Numeric. integr. density = 126.000001174416 Total iterative time = 448.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000588 0.000468 -0.000406 2 N -2.149397 -4.992092 -0.787143 -0.003903 -0.000201 -0.001284 3 O -4.308173 -5.037181 -1.691397 0.004986 0.000109 0.001964 4 C -0.976632 -2.582132 -0.492898 0.000000 0.000000 0.000000 5 C -2.382761 -0.286541 -1.402385 0.000000 0.000000 0.000000 6 H -4.358712 -0.437584 -0.851683 0.000000 0.000000 0.000000 7 C -2.306615 -0.067967 -4.320703 0.000000 0.000000 0.000000 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 3 xyz: 1(-) wall time: 32922.8 date: Fri Oct 15 15:14:47 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94472E-07 Largest S eigenvalue : 5.55183E-06 Time after variat. SCF: 32933.7 Time prior to 1st pass: 32933.8 Total DFT energy = -961.313341034795 One electron energy = -3851.445623660935 Coulomb energy = 1742.731279066392 Exchange-Corr. energy = -121.235282194016 Nuclear repulsion energy = 1268.636285753764 Numeric. integr. density = 126.000002939328 Total iterative time = 455.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000563 -0.000419 0.000365 2 N -2.149397 -4.992092 -0.787143 0.003728 0.000150 0.001206 3 O -4.328173 -5.037181 -1.691397 -0.004782 -0.000085 -0.001846 4 C -0.976632 -2.582132 -0.492898 0.000000 0.000000 0.000000 5 C -2.382761 -0.286541 -1.402385 0.000000 0.000000 0.000000 6 H -4.358712 -0.437584 -0.851683 0.000000 0.000000 0.000000 7 C -2.306615 -0.067967 -4.320703 0.000000 0.000000 0.000000 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 3 xyz: 2(+) wall time: 33518.6 date: Fri Oct 15 15:24:43 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94593E-07 Largest S eigenvalue : 5.55409E-06 Time after variat. SCF: 33529.4 Time prior to 1st pass: 33529.6 Total DFT energy = -961.313358426497 One electron energy = -3851.995217545364 Coulomb energy = 1743.010344850045 Exchange-Corr. energy = -121.239608086538 Nuclear repulsion energy = 1268.911122355359 Numeric. integr. density = 126.000002885329 Total iterative time = 457.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000694 0.000154 0.000286 2 N -2.149397 -4.992092 -0.787143 -0.000317 -0.001353 -0.000088 3 O -4.318173 -5.027181 -1.691397 0.000123 0.001312 -0.000021 4 C -0.976632 -2.582132 -0.492898 0.000000 0.000000 0.000000 5 C -2.382761 -0.286541 -1.402385 0.000000 0.000000 0.000000 6 H -4.358712 -0.437584 -0.851683 0.000000 0.000000 0.000000 7 C -2.306615 -0.067967 -4.320703 0.000000 0.000000 0.000000 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 3 xyz: 2(-) wall time: 34114.9 date: Fri Oct 15 15:34:39 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94180E-07 Largest S eigenvalue : 5.55122E-06 Time after variat. SCF: 34125.8 Time prior to 1st pass: 34126.0 Total DFT energy = -961.313358085605 One electron energy = -3851.664431012253 Coulomb energy = 1742.841975066070 Exchange-Corr. energy = -121.239213775136 Nuclear repulsion energy = 1268.748311635714 Numeric. integr. density = 126.000001110497 Total iterative time = 455.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000716 -0.000111 -0.000323 2 N -2.149397 -4.992092 -0.787143 0.000307 0.001306 0.000089 3 O -4.318173 -5.047181 -1.691397 -0.000090 -0.001289 0.000053 4 C -0.976632 -2.582132 -0.492898 0.000000 0.000000 0.000000 5 C -2.382761 -0.286541 -1.402385 0.000000 0.000000 0.000000 6 H -4.358712 -0.437584 -0.851683 0.000000 0.000000 0.000000 7 C -2.306615 -0.067967 -4.320703 0.000000 0.000000 0.000000 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 3 xyz: 3(+) wall time: 34709.1 date: Fri Oct 15 15:44:33 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94397E-07 Largest S eigenvalue : 5.56425E-06 Time after variat. SCF: 34719.9 Time prior to 1st pass: 34720.1 Total DFT energy = -961.313358195015 One electron energy = -3851.962245825370 Coulomb energy = 1742.990457207591 Exchange-Corr. energy = -121.240805895432 Nuclear repulsion energy = 1268.899236318195 Numeric. integr. density = 126.000001797875 Total iterative time = 271.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000380 0.000143 0.000083 2 N -2.149397 -4.992092 -0.787143 -0.001381 0.000040 -0.001382 3 O -4.318173 -5.037181 -1.681397 0.002022 -0.000018 0.001177 4 C -0.976632 -2.582132 -0.492898 0.000000 0.000000 0.000000 5 C -2.382761 -0.286541 -1.402385 0.000000 0.000000 0.000000 6 H -4.358712 -0.437584 -0.851683 0.000000 0.000000 0.000000 7 C -2.306615 -0.067967 -4.320703 0.000000 0.000000 0.000000 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 3 xyz: 3(-) wall time: 35117.9 date: Fri Oct 15 15:51:22 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94375E-07 Largest S eigenvalue : 5.54123E-06 Time after variat. SCF: 35128.7 Time prior to 1st pass: 35128.9 Total DFT energy = -961.313358865002 One electron energy = -3851.697060387511 Coulomb energy = 1742.861659515517 Exchange-Corr. energy = -121.238032451374 Nuclear repulsion energy = 1268.760074458366 Numeric. integr. density = 126.000002613985 Total iterative time = 270.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000364 -0.000111 -0.000113 2 N -2.149397 -4.992092 -0.787143 0.001344 -0.000078 0.001380 3 O -4.318173 -5.037181 -1.701397 -0.001975 0.000035 -0.001153 4 C -0.976632 -2.582132 -0.492898 0.000000 0.000000 0.000000 5 C -2.382761 -0.286541 -1.402385 0.000000 0.000000 0.000000 6 H -4.358712 -0.437584 -0.851683 0.000000 0.000000 0.000000 7 C -2.306615 -0.067967 -4.320703 0.000000 0.000000 0.000000 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 4 xyz: 1(+) wall time: 35525.1 date: Fri Oct 15 15:58:10 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.86850E-07 Largest S eigenvalue : 5.57534E-06 Time after variat. SCF: 35535.9 Time prior to 1st pass: 35536.1 Total DFT energy = -961.313331775891 One electron energy = -3851.857535980557 Coulomb energy = 1742.942637298360 Exchange-Corr. energy = -121.240206387612 Nuclear repulsion energy = 1268.841773293918 Numeric. integr. density = 126.000003435146 Total iterative time = 451.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000232 0.000026 0.000014 2 N -2.149397 -4.992092 -0.787143 -0.000897 0.000160 -0.000054 3 O -4.318173 -5.037181 -1.691397 -0.000630 -0.000403 -0.000315 4 C -0.966632 -2.582132 -0.492898 0.006597 -0.000258 0.002275 5 C -2.382761 -0.286541 -1.402385 0.000000 0.000000 0.000000 6 H -4.358712 -0.437584 -0.851683 0.000000 0.000000 0.000000 7 C -2.306615 -0.067967 -4.320703 0.000000 0.000000 0.000000 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 4 xyz: 1(-) wall time: 36147.2 date: Fri Oct 15 16:08:32 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 7.01283E-07 Largest S eigenvalue : 5.53091E-06 Time after variat. SCF: 36158.5 Time prior to 1st pass: 36158.7 Total DFT energy = -961.313332600898 One electron energy = -3851.802934053755 Coulomb energy = 1742.910104768199 Exchange-Corr. energy = -121.238667688244 Nuclear repulsion energy = 1268.818164372902 Numeric. integr. density = 126.000001049094 Total iterative time = 454.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000249 0.000015 -0.000049 2 N -2.149397 -4.992092 -0.787143 0.000880 -0.000194 0.000053 3 O -4.318173 -5.037181 -1.691397 0.000672 0.000427 0.000352 4 C -0.986632 -2.582132 -0.492898 -0.006445 0.000265 -0.002329 5 C -2.382761 -0.286541 -1.402385 0.000000 0.000000 0.000000 6 H -4.358712 -0.437584 -0.851683 0.000000 0.000000 0.000000 7 C -2.306615 -0.067967 -4.320703 0.000000 0.000000 0.000000 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 4 xyz: 2(+) wall time: 36769.9 date: Fri Oct 15 16:18:54 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94489E-07 Largest S eigenvalue : 5.52780E-06 Time after variat. SCF: 36780.7 Time prior to 1st pass: 36780.9 Total DFT energy = -961.313339313086 One electron energy = -3851.894405020415 Coulomb energy = 1742.960321629516 Exchange-Corr. energy = -121.239132687804 Nuclear repulsion energy = 1268.859876765616 Numeric. integr. density = 125.999999737762 Total iterative time = 450.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000074 -0.000724 0.000094 2 N -2.149397 -4.992092 -0.787143 -0.000139 -0.001449 0.000013 3 O -4.318173 -5.037181 -1.691397 -0.000313 0.000031 -0.000119 4 C -0.976632 -2.572132 -0.492898 -0.000272 0.005131 -0.000545 5 C -2.382761 -0.286541 -1.402385 0.000000 0.000000 0.000000 6 H -4.358712 -0.437584 -0.851683 0.000000 0.000000 0.000000 7 C -2.306615 -0.067967 -4.320703 0.000000 0.000000 0.000000 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 4 xyz: 2(-) wall time: 37390.1 date: Fri Oct 15 16:29:15 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94258E-07 Largest S eigenvalue : 5.57929E-06 Time after variat. SCF: 37400.9 Time prior to 1st pass: 37401.1 Total DFT energy = -961.313338754933 One electron energy = -3851.766657561952 Coulomb energy = 1742.892689376441 Exchange-Corr. energy = -121.239721722160 Nuclear repulsion energy = 1268.800351152738 Numeric. integr. density = 126.000004731228 Total iterative time = 455.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000090 0.000773 -0.000128 2 N -2.149397 -4.992092 -0.787143 0.000142 0.001467 -0.000012 3 O -4.318173 -5.037181 -1.691397 0.000359 -0.000009 0.000156 4 C -0.976632 -2.592132 -0.492898 0.000255 -0.005173 0.000417 5 C -2.382761 -0.286541 -1.402385 0.000000 0.000000 0.000000 6 H -4.358712 -0.437584 -0.851683 0.000000 0.000000 0.000000 7 C -2.306615 -0.067967 -4.320703 0.000000 0.000000 0.000000 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 4 xyz: 3(+) wall time: 38012.2 date: Fri Oct 15 16:39:37 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94902E-07 Largest S eigenvalue : 5.59872E-06 Time after variat. SCF: 38023.2 Time prior to 1st pass: 38023.3 Total DFT energy = -961.313351806346 One electron energy = -3851.827978533281 Coulomb energy = 1742.925707499753 Exchange-Corr. energy = -121.239919611842 Nuclear repulsion energy = 1268.828838839024 Numeric. integr. density = 126.000001012736 Total iterative time = 270.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000052 0.000011 0.000182 2 N -2.149397 -4.992092 -0.787143 -0.000113 0.000220 -0.000824 3 O -4.318173 -5.037181 -1.691397 -0.000305 -0.000161 0.000089 4 C -0.976632 -2.582132 -0.482898 0.002330 -0.000456 0.002423 5 C -2.382761 -0.286541 -1.402385 0.000000 0.000000 0.000000 6 H -4.358712 -0.437584 -0.851683 0.000000 0.000000 0.000000 7 C -2.306615 -0.067967 -4.320703 0.000000 0.000000 0.000000 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 4 xyz: 3(-) wall time: 38447.2 date: Fri Oct 15 16:46:52 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.93773E-07 Largest S eigenvalue : 5.50995E-06 Time after variat. SCF: 38458.1 Time prior to 1st pass: 38458.2 Total DFT energy = -961.313350774413 One electron energy = -3851.830899483566 Coulomb energy = 1742.926176083677 Exchange-Corr. energy = -121.238899235317 Nuclear repulsion energy = 1268.830271860794 Numeric. integr. density = 126.000003564067 Total iterative time = 271.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000060 0.000016 -0.000210 2 N -2.149397 -4.992092 -0.787143 0.000055 -0.000257 0.000800 3 O -4.318173 -5.037181 -1.691397 0.000366 0.000186 -0.000046 4 C -0.976632 -2.582132 -0.502898 -0.002271 0.000464 -0.002519 5 C -2.382761 -0.286541 -1.402385 0.000000 0.000000 0.000000 6 H -4.358712 -0.437584 -0.851683 0.000000 0.000000 0.000000 7 C -2.306615 -0.067967 -4.320703 0.000000 0.000000 0.000000 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 5 xyz: 1(+) wall time: 38887.2 date: Fri Oct 15 16:54:12 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.91903E-07 Largest S eigenvalue : 5.47274E-06 Time after variat. SCF: 38898.1 Time prior to 1st pass: 38898.2 Total DFT energy = -961.313334854382 One electron energy = -3851.967668430222 Coulomb energy = 1742.994936340093 Exchange-Corr. energy = -121.239566605733 Nuclear repulsion energy = 1268.898963841480 Numeric. integr. density = 126.000001573136 Total iterative time = 273.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000024 -0.000039 -0.000038 2 N -2.149397 -4.992092 -0.787143 0.000089 -0.000089 0.000047 3 O -4.318173 -5.037181 -1.691397 0.000054 0.000001 0.000045 4 C -0.976632 -2.582132 -0.492898 -0.001154 0.000447 -0.000307 5 C -2.372761 -0.286541 -1.402385 0.005865 -0.000033 -0.000098 6 H -4.358712 -0.437584 -0.851683 0.000000 0.000000 0.000000 7 C -2.306615 -0.067967 -4.320703 0.000000 0.000000 0.000000 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 5 xyz: 1(-) wall time: 39360.5 date: Fri Oct 15 17:02:05 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.96811E-07 Largest S eigenvalue : 5.63374E-06 Time after variat. SCF: 39371.3 Time prior to 1st pass: 39371.5 Total DFT energy = -961.313334924102 One electron energy = -3851.691981129465 Coulomb energy = 1742.857309680581 Exchange-Corr. energy = -121.239268596438 Nuclear repulsion energy = 1268.760605121219 Numeric. integr. density = 126.000002956732 Total iterative time = 270.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000024 0.000048 0.000015 2 N -2.149397 -4.992092 -0.787143 -0.000169 0.000076 -0.000081 3 O -4.318173 -5.037181 -1.691397 0.000018 0.000024 0.000003 4 C -0.976632 -2.582132 -0.492898 0.001204 -0.000436 0.000206 5 C -2.392761 -0.286541 -1.402385 -0.005959 0.000047 0.000214 6 H -4.358712 -0.437584 -0.851683 0.000000 0.000000 0.000000 7 C -2.306615 -0.067967 -4.320703 0.000000 0.000000 0.000000 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 5 xyz: 2(+) wall time: 39823.8 date: Fri Oct 15 17:09:48 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94743E-07 Largest S eigenvalue : 5.53984E-06 Time after variat. SCF: 39834.7 Time prior to 1st pass: 39834.8 Total DFT energy = -961.313338645831 One electron energy = -3851.845638238991 Coulomb energy = 1742.933656981317 Exchange-Corr. energy = -121.239613059600 Nuclear repulsion energy = 1268.838255671444 Numeric. integr. density = 126.000006822214 Total iterative time = 269.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000004 -0.000049 0.000007 2 N -2.149397 -4.992092 -0.787143 0.000074 -0.000286 0.000041 3 O -4.318173 -5.037181 -1.691397 0.000025 -0.000022 0.000008 4 C -0.976632 -2.582132 -0.492898 0.000436 -0.001491 0.000253 5 C -2.382761 -0.276541 -1.402385 0.000006 0.004860 0.000079 6 H -4.358712 -0.437584 -0.851683 0.000000 0.000000 0.000000 7 C -2.306615 -0.067967 -4.320703 0.000000 0.000000 0.000000 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 5 xyz: 2(-) wall time: 40286.5 date: Fri Oct 15 17:17:31 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94028E-07 Largest S eigenvalue : 5.56717E-06 Time after variat. SCF: 40297.0 Time prior to 1st pass: 40297.2 Total DFT energy = -961.313339051031 One electron energy = -3851.814909059191 Coulomb energy = 1742.918981653275 Exchange-Corr. energy = -121.239234387594 Nuclear repulsion energy = 1268.821822742478 Numeric. integr. density = 125.999997283177 Total iterative time = 273.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000003 0.000072 -0.000035 2 N -2.149397 -4.992092 -0.787143 -0.000128 0.000266 -0.000063 3 O -4.318173 -5.037181 -1.691397 0.000032 0.000046 0.000035 4 C -0.976632 -2.582132 -0.492898 -0.000408 0.001527 -0.000366 5 C -2.382761 -0.296541 -1.402385 0.000055 -0.004825 0.000029 6 H -4.358712 -0.437584 -0.851683 0.000000 0.000000 0.000000 7 C -2.306615 -0.067967 -4.320703 0.000000 0.000000 0.000000 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 5 xyz: 3(+) wall time: 40761.4 date: Fri Oct 15 17:25:26 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.90198E-07 Largest S eigenvalue : 5.48396E-06 Time after variat. SCF: 40772.3 Time prior to 1st pass: 40772.5 Total DFT energy = -961.313343891162 One electron energy = -3851.886205766158 Coulomb energy = 1742.953532036124 Exchange-Corr. energy = -121.239931211354 Nuclear repulsion energy = 1268.859261050227 Numeric. integr. density = 126.000004152102 Total iterative time = 267.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000021 -0.000041 0.000032 2 N -2.149397 -4.992092 -0.787143 -0.000018 0.000018 -0.000037 3 O -4.318173 -5.037181 -1.691397 0.000071 -0.000023 0.000019 4 C -0.976632 -2.582132 -0.492898 -0.000251 0.000320 -0.000830 5 C -2.382761 -0.286541 -1.392385 -0.000159 0.000041 0.004028 6 H -4.358712 -0.437584 -0.851683 0.000000 0.000000 0.000000 7 C -2.306615 -0.067967 -4.320703 0.000000 0.000000 0.000000 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 5 xyz: 3(-) wall time: 41225.6 date: Fri Oct 15 17:33:10 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.98377E-07 Largest S eigenvalue : 5.62274E-06 Time after variat. SCF: 41236.1 Time prior to 1st pass: 41236.3 Total DFT energy = -961.313344344325 One electron energy = -3851.773463721632 Coulomb energy = 1742.898650716753 Exchange-Corr. energy = -121.238899199063 Nuclear repulsion energy = 1268.800367859617 Numeric. integr. density = 126.000000467586 Total iterative time = 276.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000018 0.000055 -0.000057 2 N -2.149397 -4.992092 -0.787143 -0.000054 -0.000040 0.000008 3 O -4.318173 -5.037181 -1.691397 -0.000004 0.000048 0.000027 4 C -0.976632 -2.582132 -0.492898 0.000301 -0.000320 0.000739 5 C -2.382761 -0.286541 -1.412385 0.000173 0.000002 -0.004047 6 H -4.358712 -0.437584 -0.851683 0.000000 0.000000 0.000000 7 C -2.306615 -0.067967 -4.320703 0.000000 0.000000 0.000000 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 6 xyz: 1(+) wall time: 41697.2 date: Fri Oct 15 17:41:02 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94526E-07 Largest S eigenvalue : 5.55251E-06 Time after variat. SCF: 41708.3 Time prior to 1st pass: 41708.5 Total DFT energy = -961.313348266521 One electron energy = -3851.884981057778 Coulomb energy = 1742.951636203428 Exchange-Corr. energy = -121.241427265541 Nuclear repulsion energy = 1268.861423853370 Numeric. integr. density = 126.000002200594 Total iterative time = 271.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000009 -0.000010 -0.000003 2 N -2.149397 -4.992092 -0.787143 -0.000096 0.000029 -0.000058 3 O -4.318173 -5.037181 -1.691397 0.000096 -0.000013 0.000044 4 C -0.976632 -2.582132 -0.492898 -0.000128 0.000040 -0.000052 5 C -2.382761 -0.286541 -1.402385 -0.002895 -0.000182 0.000771 6 H -4.348712 -0.437584 -0.851683 0.003215 0.000200 -0.000696 7 C -2.306615 -0.067967 -4.320703 0.000000 0.000000 0.000000 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 6 xyz: 1(-) wall time: 42160.9 date: Fri Oct 15 17:48:45 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94255E-07 Largest S eigenvalue : 5.55273E-06 Time after variat. SCF: 42171.8 Time prior to 1st pass: 42172.0 Total DFT energy = -961.313348332263 One electron energy = -3851.775407073083 Coulomb energy = 1742.901016704922 Exchange-Corr. energy = -121.237418572794 Nuclear repulsion energy = 1268.798460608691 Numeric. integr. density = 126.000002243114 Total iterative time = 275.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000014 0.000028 -0.000024 2 N -2.149397 -4.992092 -0.787143 0.000036 -0.000054 0.000034 3 O -4.318173 -5.037181 -1.691397 -0.000037 0.000037 -0.000001 4 C -0.976632 -2.582132 -0.492898 0.000180 -0.000041 -0.000043 5 C -2.382761 -0.286541 -1.402385 0.002808 0.000204 -0.000672 6 H -4.368712 -0.437584 -0.851683 -0.003139 -0.000198 0.000704 7 C -2.306615 -0.067967 -4.320703 0.000000 0.000000 0.000000 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 6 xyz: 2(+) wall time: 42632.5 date: Fri Oct 15 17:56:37 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94615E-07 Largest S eigenvalue : 5.55290E-06 Time after variat. SCF: 42643.4 Time prior to 1st pass: 42643.6 Total DFT energy = -961.313361917807 One electron energy = -3851.836292187163 Coulomb energy = 1742.929375056752 Exchange-Corr. energy = -121.239539028178 Nuclear repulsion energy = 1268.833094240782 Numeric. integr. density = 126.000002819648 Total iterative time = 274.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000019 0.000030 -0.000015 2 N -2.149397 -4.992092 -0.787143 0.000034 -0.000012 0.000011 3 O -4.318173 -5.037181 -1.691397 -0.000011 -0.000001 0.000006 4 C -0.976632 -2.582132 -0.492898 0.000291 0.000013 -0.000113 5 C -2.382761 -0.286541 -1.402385 -0.000174 -0.000471 0.000081 6 H -4.358712 -0.427584 -0.851683 0.000181 0.000557 -0.000030 7 C -2.306615 -0.067967 -4.320703 0.000000 0.000000 0.000000 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 6 xyz: 2(-) wall time: 43108.8 date: Fri Oct 15 18:04:33 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94165E-07 Largest S eigenvalue : 5.55233E-06 Time after variat. SCF: 43119.7 Time prior to 1st pass: 43119.8 Total DFT energy = -961.313361613713 One electron energy = -3851.823916141856 Coulomb energy = 1742.923201305900 Exchange-Corr. energy = -121.239281447811 Nuclear repulsion energy = 1268.826634670053 Numeric. integr. density = 126.000001529376 Total iterative time = 270.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000003 0.000007 -0.000018 2 N -2.149397 -4.992092 -0.787143 -0.000059 -0.000031 -0.000017 3 O -4.318173 -5.037181 -1.691397 0.000049 0.000024 0.000028 4 C -0.976632 -2.582132 -0.492898 -0.000240 -0.000010 0.000016 5 C -2.382761 -0.286541 -1.402385 0.000190 0.000505 -0.000015 6 H -4.358712 -0.447584 -0.851683 -0.000202 -0.000566 0.000072 7 C -2.306615 -0.067967 -4.320703 0.000000 0.000000 0.000000 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 6 xyz: 3(+) wall time: 43587.1 date: Fri Oct 15 18:12:31 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94348E-07 Largest S eigenvalue : 5.55254E-06 Time after variat. SCF: 43597.9 Time prior to 1st pass: 43598.1 Total DFT energy = -961.313360625291 One electron energy = -3851.822997285997 Coulomb energy = 1742.923486246998 Exchange-Corr. energy = -121.238891360139 Nuclear repulsion energy = 1268.825041773846 Numeric. integr. density = 126.000002758479 Total iterative time = 271.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000005 0.000010 -0.000016 2 N -2.149397 -4.992092 -0.787143 -0.000026 -0.000021 -0.000005 3 O -4.318173 -5.037181 -1.691397 0.000025 0.000013 0.000017 4 C -0.976632 -2.582132 -0.492898 -0.000101 -0.000005 -0.000022 5 C -2.382761 -0.286541 -1.402385 0.000679 0.000066 -0.000603 6 H -4.358712 -0.437584 -0.841683 -0.000704 -0.000056 0.000805 7 C -2.306615 -0.067967 -4.320703 0.000000 0.000000 0.000000 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 6 xyz: 3(-) wall time: 44056.0 date: Fri Oct 15 18:20:20 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94429E-07 Largest S eigenvalue : 5.55270E-06 Time after variat. SCF: 44067.2 Time prior to 1st pass: 44067.3 Total DFT energy = -961.313360977493 One electron energy = -3851.837072575904 Coulomb energy = 1742.929021109748 Exchange-Corr. energy = -121.239930648184 Nuclear repulsion energy = 1268.834621136846 Numeric. integr. density = 126.000001678901 Total iterative time = 267.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000002 0.000003 -0.000009 2 N -2.149397 -4.992092 -0.787143 -0.000044 0.000003 -0.000024 3 O -4.318173 -5.037181 -1.691397 0.000041 0.000012 0.000029 4 C -0.976632 -2.582132 -0.492898 0.000154 0.000005 -0.000073 5 C -2.382761 -0.286541 -1.402385 -0.000673 -0.000034 0.000662 6 H -4.358712 -0.437584 -0.861683 0.000692 0.000050 -0.000761 7 C -2.306615 -0.067967 -4.320703 0.000000 0.000000 0.000000 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 7 xyz: 1(+) wall time: 44524.5 date: Fri Oct 15 18:28:09 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.95108E-07 Largest S eigenvalue : 5.54281E-06 Time after variat. SCF: 44535.4 Time prior to 1st pass: 44535.5 Total DFT energy = -961.313335311895 One electron energy = -3851.875327034522 Coulomb energy = 1742.948388847711 Exchange-Corr. energy = -121.239167677357 Nuclear repulsion energy = 1268.852770552274 Numeric. integr. density = 126.000001908152 Total iterative time = 273.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000013 -0.000015 0.000005 2 N -2.149397 -4.992092 -0.787143 -0.000097 0.000001 -0.000049 3 O -4.318173 -5.037181 -1.691397 0.000080 0.000019 0.000036 4 C -0.976632 -2.582132 -0.492898 0.000010 0.000048 -0.000232 5 C -2.382761 -0.286541 -1.402385 -0.000747 0.000010 0.000107 6 H -4.358712 -0.437584 -0.851683 -0.000007 -0.000026 0.000342 7 C -2.296615 -0.067967 -4.320703 0.005746 0.000000 -0.000033 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 7 xyz: 1(-) wall time: 45005.7 date: Fri Oct 15 18:36:10 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.93659E-07 Largest S eigenvalue : 5.56265E-06 Time after variat. SCF: 45016.9 Time prior to 1st pass: 45017.0 Total DFT energy = -961.313336160518 One electron energy = -3851.784310648859 Coulomb energy = 1742.903844347350 Exchange-Corr. energy = -121.239656082854 Nuclear repulsion energy = 1268.806786223845 Numeric. integr. density = 126.000002453939 Total iterative time = 273.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000028 0.000050 -0.000038 2 N -2.149397 -4.992092 -0.787143 0.000069 -0.000039 0.000042 3 O -4.318173 -5.037181 -1.691397 -0.000041 0.000001 -0.000001 4 C -0.976632 -2.582132 -0.492898 0.000045 -0.000046 0.000134 5 C -2.382761 -0.286541 -1.402385 0.000750 0.000020 -0.000036 6 H -4.358712 -0.437584 -0.851683 -0.000006 0.000022 -0.000303 7 C -2.316615 -0.067967 -4.320703 -0.005619 0.000016 -0.000120 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 7 xyz: 2(+) wall time: 45499.8 date: Fri Oct 15 18:44:24 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94620E-07 Largest S eigenvalue : 5.54833E-06 Time after variat. SCF: 45510.6 Time prior to 1st pass: 45510.8 Total DFT energy = -961.313335593989 One electron energy = -3851.820524185162 Coulomb energy = 1742.921389346419 Exchange-Corr. energy = -121.239385815396 Nuclear repulsion energy = 1268.825185060149 Numeric. integr. density = 126.000002786853 Total iterative time = 274.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000026 -0.000045 -0.000009 2 N -2.149397 -4.992092 -0.787143 -0.000104 0.000034 -0.000032 3 O -4.318173 -5.037181 -1.691397 0.000081 0.000023 0.000043 4 C -0.976632 -2.582132 -0.492898 0.000055 -0.000040 0.000249 5 C -2.382761 -0.286541 -1.402385 -0.000002 -0.000727 0.000108 6 H -4.358712 -0.437584 -0.851683 -0.000000 0.000008 0.000047 7 C -2.306615 -0.057967 -4.320703 -0.000040 0.005762 0.000036 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 7 xyz: 2(-) wall time: 45986.9 date: Fri Oct 15 18:52:31 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94162E-07 Largest S eigenvalue : 5.55689E-06 Time after variat. SCF: 45997.7 Time prior to 1st pass: 45997.9 Total DFT energy = -961.313335617953 One electron energy = -3851.839400108540 Coulomb energy = 1742.930991858448 Exchange-Corr. energy = -121.239437463190 Nuclear repulsion energy = 1268.834510095329 Numeric. integr. density = 126.000001618318 Total iterative time = 272.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000036 0.000067 -0.000020 2 N -2.149397 -4.992092 -0.787143 0.000070 -0.000060 0.000021 3 O -4.318173 -5.037181 -1.691397 -0.000042 -0.000004 -0.000009 4 C -0.976632 -2.582132 -0.492898 -0.000002 0.000041 -0.000348 5 C -2.382761 -0.286541 -1.402385 0.000009 0.000758 -0.000039 6 H -4.358712 -0.437584 -0.851683 -0.000011 -0.000012 -0.000008 7 C -2.306615 -0.077967 -4.320703 -0.000027 -0.005763 -0.000196 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 7 xyz: 3(+) wall time: 46477.8 date: Fri Oct 15 19:00:42 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94158E-07 Largest S eigenvalue : 5.56034E-06 Time after variat. SCF: 46488.7 Time prior to 1st pass: 46488.9 Total DFT energy = -961.313343638789 One electron energy = -3852.079300218214 Coulomb energy = 1743.051150064435 Exchange-Corr. energy = -121.239682336872 Nuclear repulsion energy = 1268.954488851863 Numeric. integr. density = 126.000001350826 Total iterative time = 269.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000013 0.000012 -0.000013 2 N -2.149397 -4.992092 -0.787143 0.000020 -0.000021 0.000005 3 O -4.318173 -5.037181 -1.691397 0.000001 0.000013 -0.000010 4 C -0.976632 -2.582132 -0.492898 -0.000043 0.000168 -0.000207 5 C -2.382761 -0.286541 -1.402385 0.000116 0.000077 -0.001413 6 H -4.358712 -0.437584 -0.851683 0.000022 0.000012 -0.000142 7 C -2.306615 -0.067967 -4.310703 0.000065 0.000107 0.004217 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 7 xyz: 3(-) wall time: 46971.4 date: Fri Oct 15 19:08:56 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94621E-07 Largest S eigenvalue : 5.54492E-06 Time after variat. SCF: 46982.5 Time prior to 1st pass: 46982.6 Total DFT energy = -961.313342640377 One electron energy = -3851.581347541986 Coulomb energy = 1742.801614079228 Exchange-Corr. energy = -121.239144678967 Nuclear repulsion energy = 1268.705535501348 Numeric. integr. density = 126.000003128390 Total iterative time = 275.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000012 -0.000002 -0.000011 2 N -2.149397 -4.992092 -0.787143 -0.000094 0.000006 -0.000037 3 O -4.318173 -5.037181 -1.691397 0.000067 0.000012 0.000057 4 C -0.976632 -2.582132 -0.492898 0.000094 -0.000163 0.000109 5 C -2.382761 -0.286541 -1.402385 -0.000111 -0.000042 0.001418 6 H -4.358712 -0.437584 -0.851683 -0.000027 -0.000017 0.000181 7 C -2.306615 -0.067967 -4.330703 -0.000043 -0.000124 -0.004225 8 C -1.287626 2.039076 -0.151369 0.000000 0.000000 0.000000 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 8 xyz: 1(+) wall time: 47460.3 date: Fri Oct 15 19:17:05 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.90163E-07 Largest S eigenvalue : 5.58577E-06 Time after variat. SCF: 47471.2 Time prior to 1st pass: 47471.3 Total DFT energy = -961.313336462040 One electron energy = -3851.870109775659 Coulomb energy = 1742.947974190760 Exchange-Corr. energy = -121.239470115914 Nuclear repulsion energy = 1268.848269238773 Numeric. integr. density = 126.000001293537 Total iterative time = 451.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000011 0.000083 -0.000030 2 N -2.149397 -4.992092 -0.787143 -0.000104 -0.000110 -0.000027 3 O -4.318173 -5.037181 -1.691397 0.000080 0.000002 0.000039 4 C -0.976632 -2.582132 -0.492898 0.000200 0.000169 0.000050 5 C -2.382761 -0.286541 -1.402385 -0.001030 -0.000239 -0.000210 6 H -4.358712 -0.437584 -0.851683 -0.000130 -0.000256 -0.000141 7 C -2.306615 -0.067967 -4.320703 0.000014 -0.000014 -0.000105 8 C -1.277626 2.039076 -0.151369 0.005728 -0.000173 0.001745 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 8 xyz: 1(-) wall time: 48135.6 date: Fri Oct 15 19:28:20 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.98442E-07 Largest S eigenvalue : 5.52000E-06 Time after variat. SCF: 48146.5 Time prior to 1st pass: 48146.7 Total DFT energy = -961.313335865926 One electron energy = -3851.790599104296 Coulomb energy = 1742.904902180483 Exchange-Corr. energy = -121.239394852213 Nuclear repulsion energy = 1268.811755910100 Numeric. integr. density = 126.000003281161 Total iterative time = 456.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000006 -0.000043 -0.000004 2 N -2.149397 -4.992092 -0.787143 0.000081 0.000068 0.000022 3 O -4.318173 -5.037181 -1.691397 -0.000042 0.000019 -0.000005 4 C -0.976632 -2.582132 -0.492898 -0.000145 -0.000168 -0.000147 5 C -2.382761 -0.286541 -1.402385 0.001037 0.000277 0.000283 6 H -4.358712 -0.437584 -0.851683 0.000119 0.000253 0.000181 7 C -2.306615 -0.067967 -4.320703 0.000015 0.000014 0.000005 8 C -1.297626 2.039076 -0.151369 -0.005745 0.000219 -0.001745 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 8 xyz: 2(+) wall time: 48815.6 date: Fri Oct 15 19:39:40 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.93052E-07 Largest S eigenvalue : 5.59846E-06 Time after variat. SCF: 48826.2 Time prior to 1st pass: 48826.3 Total DFT energy = -961.313337089308 One electron energy = -3851.811668212647 Coulomb energy = 1742.916041929982 Exchange-Corr. energy = -121.240113241557 Nuclear repulsion energy = 1268.822402434913 Numeric. integr. density = 125.999999089624 Total iterative time = 453.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000002 -0.000010 -0.000011 2 N -2.149397 -4.992092 -0.787143 0.000023 0.000024 0.000005 3 O -4.318173 -5.037181 -1.691397 -0.000006 0.000009 0.000008 4 C -0.976632 -2.582132 -0.492898 -0.000095 -0.000327 -0.000109 5 C -2.382761 -0.286541 -1.402385 -0.000318 -0.001410 -0.000419 6 H -4.358712 -0.437584 -0.851683 -0.000069 -0.000050 -0.000005 7 C -2.306615 -0.067967 -4.320703 -0.000019 -0.000013 -0.000186 8 C -1.287626 2.049076 -0.151369 -0.000279 0.005503 0.001217 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 8 xyz: 2(-) wall time: 49497.9 date: Fri Oct 15 19:51:02 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.95690E-07 Largest S eigenvalue : 5.50813E-06 Time after variat. SCF: 49508.9 Time prior to 1st pass: 49509.0 Total DFT energy = -961.313337730386 One electron energy = -3851.849182947592 Coulomb energy = 1742.936862596210 Exchange-Corr. energy = -121.238744297980 Nuclear repulsion energy = 1268.837726918976 Numeric. integr. density = 126.000005140573 Total iterative time = 449.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000014 0.000046 -0.000022 2 N -2.149397 -4.992092 -0.787143 -0.000050 -0.000062 -0.000012 3 O -4.318173 -5.037181 -1.691397 0.000047 0.000012 0.000028 4 C -0.976632 -2.582132 -0.492898 0.000150 0.000330 0.000013 5 C -2.382761 -0.286541 -1.402385 0.000342 0.001474 0.000511 6 H -4.358712 -0.437584 -0.851683 0.000057 0.000045 0.000044 7 C -2.306615 -0.067967 -4.320703 0.000049 0.000013 0.000087 8 C -1.287626 2.029076 -0.151369 0.000124 -0.005460 -0.001275 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 8 xyz: 3(+) wall time: 50174.3 date: Fri Oct 15 20:02:19 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.96695E-07 Largest S eigenvalue : 5.61142E-06 Time after variat. SCF: 50185.2 Time prior to 1st pass: 50185.3 Total DFT energy = -961.313351817793 One electron energy = -3851.831856932199 Coulomb energy = 1742.927471281425 Exchange-Corr. energy = -121.239970231010 Nuclear repulsion energy = 1268.831004063989 Numeric. integr. density = 126.000001179517 Total iterative time = 272.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000001 0.000014 -0.000016 2 N -2.149397 -4.992092 -0.787143 -0.000016 0.000027 0.000004 3 O -4.318173 -5.037181 -1.691397 -0.000002 0.000008 0.000014 4 C -0.976632 -2.582132 -0.492898 0.000117 0.000039 -0.000022 5 C -2.382761 -0.286541 -1.402385 -0.000250 -0.000373 -0.000786 6 H -4.358712 -0.437584 -0.851683 -0.000036 0.000044 0.000048 7 C -2.306615 -0.067967 -4.320703 -0.000121 -0.000284 -0.000244 8 C -1.287626 2.039076 -0.141369 0.001694 0.001231 0.002404 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 8 xyz: 3(-) wall time: 50676.4 date: Fri Oct 15 20:10:41 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.91748E-07 Largest S eigenvalue : 5.49762E-06 Time after variat. SCF: 50687.3 Time prior to 1st pass: 50687.4 Total DFT energy = -961.313351452501 One electron energy = -3851.826973175847 Coulomb energy = 1742.924364634855 Exchange-Corr. energy = -121.238860625775 Nuclear repulsion energy = 1268.828117714266 Numeric. integr. density = 126.000003343927 Total iterative time = 281.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000007 0.000005 -0.000011 2 N -2.149397 -4.992092 -0.787143 -0.000043 -0.000049 -0.000027 3 O -4.318173 -5.037181 -1.691397 0.000060 0.000015 0.000029 4 C -0.976632 -2.582132 -0.492898 -0.000064 -0.000038 -0.000074 5 C -2.382761 -0.286541 -1.402385 0.000261 0.000415 0.000856 6 H -4.358712 -0.437584 -0.851683 0.000029 -0.000048 -0.000009 7 C -2.306615 -0.067967 -4.320703 0.000150 0.000285 0.000146 8 C -1.287626 2.039076 -0.161369 -0.001769 -0.001232 -0.002448 9 C 1.196239 2.150710 0.835920 0.000000 0.000000 0.000000 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 9 xyz: 1(+) wall time: 51183.0 date: Fri Oct 15 20:19:07 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.98927E-07 Largest S eigenvalue : 5.56287E-06 Time after variat. SCF: 51193.9 Time prior to 1st pass: 51194.1 Total DFT energy = -961.313336473252 One electron energy = -3851.788372853151 Coulomb energy = 1742.905207192702 Exchange-Corr. energy = -121.239423983734 Nuclear repulsion energy = 1268.809253170931 Numeric. integr. density = 126.000001359799 Total iterative time = 455.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000000 -0.000033 -0.000008 2 N -2.149397 -4.992092 -0.787143 0.000094 0.000163 0.000031 3 O -4.318173 -5.037181 -1.691397 -0.000080 0.000003 -0.000028 4 C -0.976632 -2.582132 -0.492898 -0.000144 -0.000153 -0.000094 5 C -2.382761 -0.286541 -1.402385 -0.000064 -0.000131 0.000003 6 H -4.358712 -0.437584 -0.851683 0.000005 -0.000000 0.000021 7 C -2.306615 -0.067967 -4.320703 0.000029 0.000054 -0.000027 8 C -1.287626 2.039076 -0.151369 -0.002241 -0.000227 -0.000742 9 C 1.206239 2.150710 0.835920 0.005628 -0.000268 0.001415 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 9 xyz: 1(-) wall time: 51870.3 date: Fri Oct 15 20:30:35 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.89801E-07 Largest S eigenvalue : 5.54242E-06 Time after variat. SCF: 51881.2 Time prior to 1st pass: 51881.4 Total DFT energy = -961.313336664964 One electron energy = -3851.872170739179 Coulomb energy = 1742.947539346408 Exchange-Corr. energy = -121.239438093579 Nuclear repulsion energy = 1268.850732821385 Numeric. integr. density = 126.000003151276 Total iterative time = 457.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000017 0.000072 -0.000026 2 N -2.149397 -4.992092 -0.787143 -0.000119 -0.000206 -0.000036 3 O -4.318173 -5.037181 -1.691397 0.000120 0.000019 0.000063 4 C -0.976632 -2.582132 -0.492898 0.000199 0.000154 -0.000003 5 C -2.382761 -0.286541 -1.402385 0.000073 0.000163 0.000067 6 H -4.358712 -0.437584 -0.851683 -0.000020 -0.000005 0.000018 7 C -2.306615 -0.067967 -4.320703 0.000000 -0.000054 -0.000074 8 C -1.287626 2.039076 -0.151369 0.002239 0.000250 0.000742 9 C 1.186239 2.150710 0.835920 -0.005645 0.000272 -0.001432 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 9 xyz: 2(+) wall time: 52585.4 date: Fri Oct 15 20:42:30 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 7.00129E-07 Largest S eigenvalue : 5.55109E-06 Time after variat. SCF: 52596.3 Time prior to 1st pass: 52596.5 Total DFT energy = -961.313329963421 One electron energy = -3851.787554673146 Coulomb energy = 1742.904716995073 Exchange-Corr. energy = -121.239821945950 Nuclear repulsion energy = 1268.809329660602 Numeric. integr. density = 126.000000905563 Total iterative time = 457.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000026 0.000074 -0.000031 2 N -2.149397 -4.992092 -0.787143 -0.000128 -0.000203 -0.000028 3 O -4.318173 -5.037181 -1.691397 0.000123 0.000024 0.000061 4 C -0.976632 -2.582132 -0.492898 0.000221 0.000154 0.000010 5 C -2.382761 -0.286541 -1.402385 -0.000247 0.000097 -0.000028 6 H -4.358712 -0.437584 -0.851683 -0.000022 -0.000044 -0.000008 7 C -2.306615 -0.067967 -4.320703 0.000006 -0.000031 -0.000046 8 C -1.287626 2.039076 -0.151369 -0.000105 -0.001123 -0.000195 9 C 1.196239 2.160710 0.835920 -0.000202 0.006925 0.001103 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 9 xyz: 2(-) wall time: 53271.3 date: Fri Oct 15 20:53:56 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.88522E-07 Largest S eigenvalue : 5.55503E-06 Time after variat. SCF: 53282.2 Time prior to 1st pass: 53282.3 Total DFT energy = -961.313330432720 One electron energy = -3851.873437860492 Coulomb energy = 1742.948228427211 Exchange-Corr. energy = -121.239051557194 Nuclear repulsion energy = 1268.850930557756 Numeric. integr. density = 126.000003362217 Total iterative time = 447.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000010 -0.000037 -0.000002 2 N -2.149397 -4.992092 -0.787143 0.000102 0.000163 0.000022 3 O -4.318173 -5.037181 -1.691397 -0.000082 -0.000003 -0.000026 4 C -0.976632 -2.582132 -0.492898 -0.000167 -0.000156 -0.000107 5 C -2.382761 -0.286541 -1.402385 0.000253 -0.000067 0.000097 6 H -4.358712 -0.437584 -0.851683 0.000008 0.000038 0.000047 7 C -2.306615 -0.067967 -4.320703 0.000023 0.000032 -0.000055 8 C -1.287626 2.039076 -0.151369 0.000017 0.001134 0.000154 9 C 1.196239 2.140710 0.835920 0.000347 -0.006869 -0.001039 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 9 xyz: 3(+) wall time: 53951.2 date: Fri Oct 15 21:05:16 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.91434E-07 Largest S eigenvalue : 5.55607E-06 Time after variat. SCF: 53962.0 Time prior to 1st pass: 53962.2 Total DFT energy = -961.313351735047 One electron energy = -3851.811111317952 Coulomb energy = 1742.917058796990 Exchange-Corr. energy = -121.239657525824 Nuclear repulsion energy = 1268.820358311740 Numeric. integr. density = 126.000003715765 Total iterative time = 450.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000009 0.000013 -0.000018 2 N -2.149397 -4.992092 -0.787143 0.000021 0.000015 0.000005 3 O -4.318173 -5.037181 -1.691397 -0.000008 0.000012 0.000010 4 C -0.976632 -2.582132 -0.492898 -0.000019 -0.000037 -0.000057 5 C -2.382761 -0.286541 -1.402385 -0.000078 -0.000010 -0.000033 6 H -4.358712 -0.437584 -0.851683 0.000009 0.000001 0.000020 7 C -2.306615 -0.067967 -4.320703 0.000002 -0.000001 -0.000050 8 C -1.287626 2.039076 -0.151369 -0.000662 -0.000246 -0.000957 9 C 1.196239 2.150710 0.845920 0.001444 0.001092 0.002605 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 9 xyz: 3(-) wall time: 54658.1 date: Fri Oct 15 21:17:03 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.97810E-07 Largest S eigenvalue : 5.55054E-06 Time after variat. SCF: 54669.1 Time prior to 1st pass: 54669.2 Total DFT energy = -961.313351822890 One electron energy = -3851.847725115716 Coulomb energy = 1742.934854251168 Exchange-Corr. energy = -121.239152718863 Nuclear repulsion energy = 1268.838671760522 Numeric. integr. density = 126.000000791144 Total iterative time = 445.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000007 0.000024 -0.000015 2 N -2.149397 -4.992092 -0.787143 -0.000049 -0.000057 -0.000012 3 O -4.318173 -5.037181 -1.691397 0.000049 0.000009 0.000026 4 C -0.976632 -2.582132 -0.492898 0.000073 0.000038 -0.000040 5 C -2.382761 -0.286541 -1.402385 0.000086 0.000042 0.000100 6 H -4.358712 -0.437584 -0.851683 -0.000024 -0.000007 0.000019 7 C -2.306615 -0.067967 -4.320703 0.000027 0.000001 -0.000051 8 C -1.287626 2.039076 -0.151369 0.000588 0.000264 0.000919 9 C 1.196239 2.150710 0.825920 -0.001393 -0.001055 -0.002591 10 C 2.610044 -0.140839 0.956826 0.000000 0.000000 0.000000 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 10 xyz: 1(+) wall time: 55342.1 date: Fri Oct 15 21:28:26 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.95735E-07 Largest S eigenvalue : 5.55575E-06 Time after variat. SCF: 55353.0 Time prior to 1st pass: 55353.2 Total DFT energy = -961.313338413534 One electron energy = -3851.763501333056 Coulomb energy = 1742.890494032498 Exchange-Corr. energy = -121.239230624210 Nuclear repulsion energy = 1268.798899511234 Numeric. integr. density = 126.000002558241 Total iterative time = 450.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000050 -0.000055 0.000012 2 N -2.149397 -4.992092 -0.787143 0.000017 0.000184 -0.000018 3 O -4.318173 -5.037181 -1.691397 -0.000043 -0.000020 -0.000005 4 C -0.976632 -2.582132 -0.492898 -0.000316 -0.000427 -0.000185 5 C -2.382761 -0.286541 -1.402385 0.000025 0.000020 0.000041 6 H -4.358712 -0.437584 -0.851683 -0.000006 -0.000003 0.000015 7 C -2.306615 -0.067967 -4.320703 0.000009 -0.000003 -0.000058 8 C -1.287626 2.039076 -0.151369 -0.000368 0.000356 -0.000091 9 C 1.196239 2.150710 0.835920 -0.001494 0.000703 -0.000158 10 C 2.620044 -0.140839 0.956826 0.005258 -0.000040 0.001275 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 10 xyz: 1(-) wall time: 56069.1 date: Fri Oct 15 21:40:33 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.93177E-07 Largest S eigenvalue : 5.54962E-06 Time after variat. SCF: 56080.0 Time prior to 1st pass: 56080.1 Total DFT energy = -961.313339111131 One electron energy = -3851.897597156953 Coulomb energy = 1742.962537930857 Exchange-Corr. energy = -121.239615529041 Nuclear repulsion energy = 1268.861335644005 Numeric. integr. density = 126.000001903568 Total iterative time = 453.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000067 0.000097 -0.000046 2 N -2.149397 -4.992092 -0.787143 -0.000042 -0.000230 0.000013 3 O -4.318173 -5.037181 -1.691397 0.000083 0.000042 0.000040 4 C -0.976632 -2.582132 -0.492898 0.000372 0.000431 0.000091 5 C -2.382761 -0.286541 -1.402385 -0.000019 0.000011 0.000026 6 H -4.358712 -0.437584 -0.851683 -0.000006 -0.000002 0.000025 7 C -2.306615 -0.067967 -4.320703 0.000020 0.000004 -0.000042 8 C -1.287626 2.039076 -0.151369 0.000287 -0.000343 0.000056 9 C 1.196239 2.150710 0.835920 0.001555 -0.000708 0.000171 10 C 2.600044 -0.140839 0.956826 -0.005150 0.000036 -0.001229 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 10 xyz: 2(+) wall time: 56766.6 date: Fri Oct 15 21:52:11 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94060E-07 Largest S eigenvalue : 5.54948E-06 Time after variat. SCF: 56777.5 Time prior to 1st pass: 56777.6 Total DFT energy = -961.313328287695 One electron energy = -3851.853997316802 Coulomb energy = 1742.938100021299 Exchange-Corr. energy = -121.239614519383 Nuclear repulsion energy = 1268.842183527191 Numeric. integr. density = 126.000003742041 Total iterative time = 265.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000062 -0.000148 0.000031 2 N -2.149397 -4.992092 -0.787143 0.000081 0.000346 0.000014 3 O -4.318173 -5.037181 -1.691397 -0.000054 0.000009 -0.000021 4 C -0.976632 -2.582132 -0.492898 -0.000500 -0.000213 -0.000212 5 C -2.382761 -0.286541 -1.402385 0.000021 -0.000053 0.000040 6 H -4.358712 -0.437584 -0.851683 0.000008 -0.000005 0.000017 7 C -2.306615 -0.067967 -4.320703 0.000013 0.000032 -0.000049 8 C -1.287626 2.039076 -0.151369 0.000363 -0.000074 0.000089 9 C 1.196239 2.150710 0.835920 0.000527 -0.001983 -0.000125 10 C 2.610044 -0.130839 0.956826 -0.000077 0.006698 0.000413 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 10 xyz: 2(-) wall time: 57291.3 date: Fri Oct 15 22:00:56 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94185E-07 Largest S eigenvalue : 5.55607E-06 Time after variat. SCF: 57302.1 Time prior to 1st pass: 57302.3 Total DFT energy = -961.313328426745 One electron energy = -3851.806369604667 Coulomb energy = 1742.914434227934 Exchange-Corr. energy = -121.239266399811 Nuclear repulsion energy = 1268.817873349800 Numeric. integr. density = 125.999999968723 Total iterative time = 271.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000069 0.000165 -0.000058 2 N -2.149397 -4.992092 -0.787143 -0.000143 -0.000367 -0.000040 3 O -4.318173 -5.037181 -1.691397 0.000117 0.000014 0.000066 4 C -0.976632 -2.582132 -0.492898 0.000559 0.000215 0.000118 5 C -2.382761 -0.286541 -1.402385 -0.000016 0.000083 0.000030 6 H -4.358712 -0.437584 -0.851683 -0.000015 0.000001 0.000022 7 C -2.306615 -0.067967 -4.320703 0.000016 -0.000032 -0.000052 8 C -1.287626 2.039076 -0.151369 -0.000445 0.000088 -0.000127 9 C 1.196239 2.150710 0.835920 -0.000431 0.001943 0.000141 10 C 2.610044 -0.150839 0.956826 0.000035 -0.006709 -0.000405 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 10 xyz: 3(+) wall time: 57814.9 date: Fri Oct 15 22:09:39 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.96799E-07 Largest S eigenvalue : 5.55049E-06 Time after variat. SCF: 57825.7 Time prior to 1st pass: 57825.9 Total DFT energy = -961.313356393062 One electron energy = -3851.814920319040 Coulomb energy = 1742.918321516187 Exchange-Corr. energy = -121.239580879886 Nuclear repulsion energy = 1268.822823289677 Numeric. integr. density = 126.000002316921 Total iterative time = 266.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000021 -0.000008 -0.000014 2 N -2.149397 -4.992092 -0.787143 -0.000093 0.000058 0.000063 3 O -4.318173 -5.037181 -1.691397 0.000050 0.000011 0.000013 4 C -0.976632 -2.582132 -0.492898 -0.000150 -0.000178 -0.000022 5 C -2.382761 -0.286541 -1.402385 0.000026 0.000005 -0.000008 6 H -4.358712 -0.437584 -0.851683 0.000004 -0.000007 0.000019 7 C -2.306615 -0.067967 -4.320703 0.000013 0.000003 -0.000057 8 C -1.287626 2.039076 -0.151369 -0.000158 0.000112 0.000068 9 C 1.196239 2.150710 0.835920 -0.000200 0.000073 -0.000665 10 C 2.610044 -0.140839 0.966826 0.001300 0.000416 0.001552 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 10 xyz: 3(-) wall time: 58318.4 date: Fri Oct 15 22:18:03 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.92764E-07 Largest S eigenvalue : 5.55548E-06 Time after variat. SCF: 58329.3 Time prior to 1st pass: 58329.5 Total DFT energy = -961.313356696656 One electron energy = -3851.843743199873 Coulomb energy = 1742.933463360020 Exchange-Corr. energy = -121.239237821552 Nuclear repulsion energy = 1268.836160964749 Numeric. integr. density = 126.000002112700 Total iterative time = 271.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000027 0.000025 -0.000013 2 N -2.149397 -4.992092 -0.787143 0.000034 -0.000077 -0.000087 3 O -4.318173 -5.037181 -1.691397 0.000009 0.000012 0.000030 4 C -0.976632 -2.582132 -0.492898 0.000202 0.000179 -0.000076 5 C -2.382761 -0.286541 -1.402385 -0.000021 0.000027 0.000076 6 H -4.358712 -0.437584 -0.851683 -0.000012 0.000002 0.000020 7 C -2.306615 -0.067967 -4.320703 0.000015 -0.000003 -0.000043 8 C -1.287626 2.039076 -0.151369 0.000077 -0.000098 -0.000105 9 C 1.196239 2.150710 0.835920 0.000255 -0.000045 0.000680 10 C 2.610044 -0.140839 0.946826 -0.001251 -0.000423 -0.001522 11 C 1.387844 -2.464695 0.486271 0.000000 0.000000 0.000000 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 11 xyz: 1(+) wall time: 58845.3 date: Fri Oct 15 22:26:50 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 7.00516E-07 Largest S eigenvalue : 5.55637E-06 Time after variat. SCF: 58856.2 Time prior to 1st pass: 58856.3 Total DFT energy = -961.313331166270 One electron energy = -3851.732214699378 Coulomb energy = 1742.875955677521 Exchange-Corr. energy = -121.238618382424 Nuclear repulsion energy = 1268.781546238011 Numeric. integr. density = 126.000002387005 Total iterative time = 452.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000138 0.000219 -0.000093 2 N -2.149397 -4.992092 -0.787143 -0.000375 -0.000647 -0.000106 3 O -4.318173 -5.037181 -1.691397 0.000183 0.000028 0.000072 4 C -0.976632 -2.582132 -0.492898 -0.003464 0.000214 -0.001347 5 C -2.382761 -0.286541 -1.402385 -0.000161 0.000118 -0.000014 6 H -4.358712 -0.437584 -0.851683 -0.000006 0.000012 0.000016 7 C -2.306615 -0.067967 -4.320703 0.000025 -0.000034 -0.000025 8 C -1.287626 2.039076 -0.151369 -0.000189 0.000110 -0.000050 9 C 1.196239 2.150710 0.835920 0.000392 -0.000098 0.000127 10 C 2.610044 -0.140839 0.956826 -0.001229 -0.000420 -0.000283 11 C 1.397844 -2.464695 0.486271 0.006729 -0.000307 0.002267 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 11 xyz: 1(-) wall time: 59552.0 date: Fri Oct 15 22:38:36 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.88188E-07 Largest S eigenvalue : 5.54918E-06 Time after variat. SCF: 59562.8 Time prior to 1st pass: 59563.0 Total DFT energy = -961.313330410797 One electron energy = -3851.928747215072 Coulomb energy = 1742.977046262310 Exchange-Corr. energy = -121.240220176647 Nuclear repulsion energy = 1268.878590718612 Numeric. integr. density = 126.000001984090 Total iterative time = 443.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000123 -0.000180 0.000060 2 N -2.149397 -4.992092 -0.787143 0.000353 0.000607 0.000104 3 O -4.318173 -5.037181 -1.691397 -0.000145 -0.000006 -0.000038 4 C -0.976632 -2.582132 -0.492898 0.003624 -0.000207 0.001303 5 C -2.382761 -0.286541 -1.402385 0.000168 -0.000089 0.000084 6 H -4.358712 -0.437584 -0.851683 -0.000007 -0.000017 0.000024 7 C -2.306615 -0.067967 -4.320703 0.000003 0.000035 -0.000075 8 C -1.287626 2.039076 -0.151369 0.000106 -0.000093 0.000013 9 C 1.196239 2.150710 0.835920 -0.000335 0.000119 -0.000115 10 C 2.610044 -0.140839 0.956826 0.001262 0.000404 0.000305 11 C 1.377844 -2.464695 0.486271 -0.006864 0.000291 -0.002181 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 11 xyz: 2(+) wall time: 60242.7 date: Fri Oct 15 22:50:07 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.88486E-07 Largest S eigenvalue : 5.55130E-06 Time after variat. SCF: 60253.6 Time prior to 1st pass: 60253.8 Total DFT energy = -961.313328741114 One electron energy = -3851.984248689904 Coulomb energy = 1743.001258858099 Exchange-Corr. energy = -121.240343015820 Nuclear repulsion energy = 1268.910004106511 Numeric. integr. density = 126.000001785187 Total iterative time = 269.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000132 0.000126 -0.000083 2 N -2.149397 -4.992092 -0.787143 -0.000339 -0.000318 -0.000113 3 O -4.318173 -5.037181 -1.691397 -0.000044 -0.000052 0.000004 4 C -0.976632 -2.582132 -0.492898 0.000303 -0.000968 0.000051 5 C -2.382761 -0.286541 -1.402385 0.000270 0.000129 0.000147 6 H -4.358712 -0.437584 -0.851683 0.000010 -0.000047 0.000040 7 C -2.306615 -0.067967 -4.320703 0.000061 -0.000043 -0.000052 8 C -1.287626 2.039076 -0.151369 -0.000124 0.000088 -0.000030 9 C 1.196239 2.150710 0.835920 0.000114 -0.000524 0.000037 10 C 2.610044 -0.140839 0.956826 -0.000750 -0.002550 -0.000308 11 C 1.387844 -2.454695 0.486271 -0.000263 0.006802 -0.000134 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 11 xyz: 2(-) wall time: 60758.1 date: Fri Oct 15 22:58:42 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 7.00239E-07 Largest S eigenvalue : 5.55450E-06 Time after variat. SCF: 60768.9 Time prior to 1st pass: 60769.0 Total DFT energy = -961.313330730703 One electron energy = -3851.671371591985 Coulomb energy = 1742.847028557300 Exchange-Corr. energy = -121.238967686172 Nuclear repulsion energy = 1268.749979990153 Numeric. integr. density = 126.000002699753 Total iterative time = 458.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000087 -0.000049 0.000032 2 N -2.149397 -4.992092 -0.787143 0.000459 0.000279 0.000171 3 O -4.318173 -5.037181 -1.691397 -0.000008 0.000051 -0.000006 4 C -0.976632 -2.582132 -0.492898 -0.000231 0.000974 -0.000155 5 C -2.382761 -0.286541 -1.402385 -0.000247 -0.000091 -0.000065 6 H -4.358712 -0.437584 -0.851683 -0.000029 0.000043 -0.000001 7 C -2.306615 -0.067967 -4.320703 -0.000010 0.000047 -0.000035 8 C -1.287626 2.039076 -0.151369 0.000070 -0.000081 -0.000012 9 C 1.196239 2.150710 0.835920 -0.000061 0.000513 -0.000016 10 C 2.610044 -0.140839 0.956826 0.000749 0.002495 0.000317 11 C 1.387844 -2.474695 0.486271 0.000328 -0.006806 0.000321 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 11 xyz: 3(+) wall time: 61464.6 date: Fri Oct 15 23:10:29 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.93888E-07 Largest S eigenvalue : 5.54716E-06 Time after variat. SCF: 61475.2 Time prior to 1st pass: 61475.3 Total DFT energy = -961.313351672272 One electron energy = -3851.788802298664 Coulomb energy = 1742.906191096247 Exchange-Corr. energy = -121.239074956225 Nuclear repulsion energy = 1268.808334486370 Numeric. integr. density = 126.000001536061 Total iterative time = 274.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000054 0.000109 -0.000028 2 N -2.149397 -4.992092 -0.787143 -0.000095 -0.000302 -0.000079 3 O -4.318173 -5.037181 -1.691397 0.000023 0.000021 0.000074 4 C -0.976632 -2.582132 -0.492898 -0.001220 0.000123 -0.001153 5 C -2.382761 -0.286541 -1.402385 -0.000113 0.000058 0.000033 6 H -4.358712 -0.437584 -0.851683 -0.000017 0.000002 0.000025 7 C -2.306615 -0.067967 -4.320703 0.000005 0.000002 -0.000049 8 C -1.287626 2.039076 -0.151369 -0.000102 0.000052 -0.000022 9 C 1.196239 2.150710 0.835920 0.000203 -0.000099 0.000062 10 C 2.610044 -0.140839 0.956826 -0.000279 -0.000133 -0.000635 11 C 1.387844 -2.464695 0.496271 0.002222 -0.000217 0.002427 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 11 xyz: 3(-) wall time: 61993.5 date: Fri Oct 15 23:19:18 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.95538E-07 Largest S eigenvalue : 5.55912E-06 Time after variat. SCF: 62004.5 Time prior to 1st pass: 62004.7 Total DFT energy = -961.313352931523 One electron energy = -3851.870232373706 Coulomb energy = 1742.945795160645 Exchange-Corr. energy = -121.239736462936 Nuclear repulsion energy = 1268.850820744475 Numeric. integr. density = 126.000002916745 Total iterative time = 268.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000047 -0.000084 0.000000 2 N -2.149397 -4.992092 -0.787143 0.000040 0.000270 0.000057 3 O -4.318173 -5.037181 -1.691397 0.000034 0.000003 -0.000032 4 C -0.976632 -2.582132 -0.492898 0.001284 -0.000121 0.001053 5 C -2.382761 -0.286541 -1.402385 0.000117 -0.000026 0.000033 6 H -4.358712 -0.437584 -0.851683 0.000009 -0.000006 0.000015 7 C -2.306615 -0.067967 -4.320703 0.000022 -0.000003 -0.000052 8 C -1.287626 2.039076 -0.151369 0.000019 -0.000037 -0.000015 9 C 1.196239 2.150710 0.835920 -0.000148 0.000121 -0.000047 10 C 2.610044 -0.140839 0.956826 0.000317 0.000133 0.000662 11 C 1.387844 -2.464695 0.476271 -0.002266 0.000216 -0.002304 12 N 5.182639 -0.226724 1.759668 0.000000 0.000000 0.000000 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 12 xyz: 1(+) wall time: 62511.0 date: Fri Oct 15 23:27:55 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.93824E-07 Largest S eigenvalue : 5.55271E-06 Time after variat. SCF: 62521.9 Time prior to 1st pass: 62522.1 Total DFT energy = -961.313334953484 One electron energy = -3851.719567665192 Coulomb energy = 1742.875661152864 Exchange-Corr. energy = -121.240563525887 Nuclear repulsion energy = 1268.771135084732 Numeric. integr. density = 126.000002525705 Total iterative time = 453.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000046 0.000118 -0.000035 2 N -2.149397 -4.992092 -0.787143 -0.000099 -0.000238 -0.000061 3 O -4.318173 -5.037181 -1.691397 0.000100 0.000040 0.000059 4 C -0.976632 -2.582132 -0.492898 0.000232 0.000157 0.000001 5 C -2.382761 -0.286541 -1.402385 -0.000021 0.000013 0.000053 6 H -4.358712 -0.437584 -0.851683 -0.000000 -0.000004 0.000022 7 C -2.306615 -0.067967 -4.320703 0.000023 -0.000003 -0.000050 8 C -1.287626 2.039076 -0.151369 0.000114 -0.000069 0.000004 9 C 1.196239 2.150710 0.835920 -0.000290 0.000378 -0.000039 10 C 2.610044 -0.140839 0.956826 -0.001291 0.000038 -0.000183 11 C 1.387844 -2.464695 0.486271 -0.000482 -0.000297 -0.000047 12 N 5.192639 -0.226724 1.759668 0.006015 0.000488 0.001003 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 12 xyz: 1(-) wall time: 63209.1 date: Fri Oct 15 23:39:33 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94975E-07 Largest S eigenvalue : 5.55256E-06 Time after variat. SCF: 63219.9 Time prior to 1st pass: 63220.0 Total DFT energy = -961.313333796661 One electron energy = -3851.940830139513 Coulomb energy = 1742.976933644080 Exchange-Corr. energy = -121.238302185267 Nuclear repulsion energy = 1268.888864884038 Numeric. integr. density = 126.000001612797 Total iterative time = 443.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000027 -0.000078 0.000001 2 N -2.149397 -4.992092 -0.787143 0.000079 0.000195 0.000058 3 O -4.318173 -5.037181 -1.691397 -0.000063 -0.000019 -0.000025 4 C -0.976632 -2.582132 -0.492898 -0.000178 -0.000157 -0.000098 5 C -2.382761 -0.286541 -1.402385 0.000027 0.000019 0.000015 6 H -4.358712 -0.437584 -0.851683 -0.000012 -0.000001 0.000018 7 C -2.306615 -0.067967 -4.320703 0.000006 0.000004 -0.000050 8 C -1.287626 2.039076 -0.151369 -0.000194 0.000083 -0.000041 9 C 1.196239 2.150710 0.835920 0.000350 -0.000362 0.000053 10 C 2.610044 -0.140839 0.956826 0.001398 -0.000040 0.000232 11 C 1.387844 -2.464695 0.486271 0.000457 0.000295 0.000180 12 N 5.172639 -0.226724 1.759668 -0.006106 -0.000408 -0.001046 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 12 xyz: 2(+) wall time: 63897.0 date: Fri Oct 15 23:51:01 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94133E-07 Largest S eigenvalue : 5.55517E-06 Time after variat. SCF: 63907.9 Time prior to 1st pass: 63908.1 Total DFT energy = -961.313324215489 One electron energy = -3851.851525071530 Coulomb energy = 1742.936539939310 Exchange-Corr. energy = -121.239554886738 Nuclear repulsion energy = 1268.841215803469 Numeric. integr. density = 126.000002360930 Total iterative time = 447.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000021 -0.000024 -0.000000 2 N -2.149397 -4.992092 -0.787143 -0.000040 0.000066 -0.000023 3 O -4.318173 -5.037181 -1.691397 0.000016 -0.000002 0.000017 4 C -0.976632 -2.582132 -0.492898 -0.000023 -0.000123 -0.000059 5 C -2.382761 -0.286541 -1.402385 0.000009 0.000014 0.000035 6 H -4.358712 -0.437584 -0.851683 -0.000004 -0.000004 0.000019 7 C -2.306615 -0.067967 -4.320703 0.000016 -0.000001 -0.000050 8 C -1.287626 2.039076 -0.151369 -0.000014 -0.000065 -0.000028 9 C 1.196239 2.150710 0.835920 0.000351 0.000204 0.000158 10 C 2.610044 -0.140839 0.956826 0.000084 -0.001191 -0.000012 11 C 1.387844 -2.464695 0.486271 -0.000268 0.000151 -0.000022 12 N 5.182639 -0.216724 1.759668 0.000474 0.008074 -0.000347 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 12 xyz: 2(-) wall time: 64605.5 date: Sat Oct 16 00:02:50 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94614E-07 Largest S eigenvalue : 5.55008E-06 Time after variat. SCF: 64616.4 Time prior to 1st pass: 64616.5 Total DFT energy = -961.313324808177 One electron energy = -3851.810290866631 Coulomb energy = 1742.916878640351 Exchange-Corr. energy = -121.239342047940 Nuclear repulsion energy = 1268.819429466043 Numeric. integr. density = 126.000002080188 Total iterative time = 449.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000041 0.000068 -0.000035 2 N -2.149397 -4.992092 -0.787143 0.000020 -0.000114 0.000020 3 O -4.318173 -5.037181 -1.691397 0.000022 0.000023 0.000017 4 C -0.976632 -2.582132 -0.492898 0.000077 0.000125 -0.000038 5 C -2.382761 -0.286541 -1.402385 -0.000003 0.000016 0.000033 6 H -4.358712 -0.437584 -0.851683 -0.000007 -0.000001 0.000020 7 C -2.306615 -0.067967 -4.320703 0.000013 0.000001 -0.000050 8 C -1.287626 2.039076 -0.151369 -0.000069 0.000080 -0.000009 9 C 1.196239 2.150710 0.835920 -0.000296 -0.000184 -0.000148 10 C 2.610044 -0.140839 0.956826 -0.000048 0.001190 0.000037 11 C 1.387844 -2.464695 0.486271 0.000238 -0.000158 0.000151 12 N 5.182639 -0.236724 1.759668 -0.000376 -0.008035 0.000358 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 12 xyz: 3(+) wall time: 65310.2 date: Sat Oct 16 00:14:35 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94330E-07 Largest S eigenvalue : 5.55891E-06 Time after variat. SCF: 65321.1 Time prior to 1st pass: 65321.2 Total DFT energy = -961.313351486084 One electron energy = -3851.793965709478 Coulomb energy = 1742.909807663727 Exchange-Corr. energy = -121.239707741439 Nuclear repulsion energy = 1268.810514301106 Numeric. integr. density = 126.000002386678 Total iterative time = 442.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000021 0.000053 -0.000029 2 N -2.149397 -4.992092 -0.787143 -0.000063 -0.000093 0.000026 3 O -4.318173 -5.037181 -1.691397 0.000051 0.000018 0.000013 4 C -0.976632 -2.582132 -0.492898 0.000092 0.000049 0.000011 5 C -2.382761 -0.286541 -1.402385 0.000000 0.000017 0.000030 6 H -4.358712 -0.437584 -0.851683 -0.000003 -0.000002 0.000022 7 C -2.306615 -0.067967 -4.320703 0.000015 -0.000002 -0.000050 8 C -1.287626 2.039076 -0.151369 0.000003 -0.000025 0.000025 9 C 1.196239 2.150710 0.835920 -0.000025 0.000133 -0.000072 10 C 2.610044 -0.140839 0.956826 -0.000155 -0.000017 -0.000756 11 C 1.387844 -2.464695 0.486271 -0.000179 -0.000111 -0.000043 12 N 5.182639 -0.226724 1.769668 0.000997 -0.000315 0.002686 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 12 xyz: 3(-) wall time: 66021.1 date: Sat Oct 16 00:26:25 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94525E-07 Largest S eigenvalue : 5.54617E-06 Time after variat. SCF: 66032.0 Time prior to 1st pass: 66032.1 Total DFT energy = -961.313350988048 One electron energy = -3851.863870756974 Coulomb energy = 1742.941508336660 Exchange-Corr. energy = -121.239105318093 Nuclear repulsion energy = 1268.848116750360 Numeric. integr. density = 126.000002001992 Total iterative time = 453.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000003 -0.000012 -0.000005 2 N -2.149397 -4.992092 -0.787143 0.000042 0.000050 -0.000030 3 O -4.318173 -5.037181 -1.691397 -0.000013 0.000003 0.000021 4 C -0.976632 -2.582132 -0.492898 -0.000039 -0.000049 -0.000108 5 C -2.382761 -0.286541 -1.402385 0.000006 0.000014 0.000037 6 H -4.358712 -0.437584 -0.851683 -0.000008 -0.000003 0.000018 7 C -2.306615 -0.067967 -4.320703 0.000013 0.000002 -0.000051 8 C -1.287626 2.039076 -0.151369 -0.000085 0.000042 -0.000062 9 C 1.196239 2.150710 0.835920 0.000082 -0.000114 0.000083 10 C 2.610044 -0.140839 0.956826 0.000198 0.000015 0.000781 11 C 1.387844 -2.464695 0.486271 0.000150 0.000107 0.000173 12 N 5.182639 -0.226724 1.749668 -0.001052 0.000358 -0.002724 13 O 6.409554 1.754080 1.916721 0.000000 0.000000 0.000000 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 13 xyz: 1(+) wall time: 66719.9 date: Sat Oct 16 00:38:04 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94463E-07 Largest S eigenvalue : 5.55350E-06 Time after variat. SCF: 66730.9 Time prior to 1st pass: 66731.0 Total DFT energy = -961.313353071299 One electron energy = -3851.478654430414 Coulomb energy = 1742.747566627259 Exchange-Corr. energy = -121.236907243467 Nuclear repulsion energy = 1268.654641975323 Numeric. integr. density = 126.000002968669 Total iterative time = 446.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000003 -0.000006 -0.000013 2 N -2.149397 -4.992092 -0.787143 0.000015 0.000039 0.000012 3 O -4.318173 -5.037181 -1.691397 -0.000011 0.000000 0.000003 4 C -0.976632 -2.582132 -0.492898 -0.000024 -0.000070 -0.000063 5 C -2.382761 -0.286541 -1.402385 0.000008 0.000008 0.000026 6 H -4.358712 -0.437584 -0.851683 -0.000008 -0.000003 0.000019 7 C -2.306615 -0.067967 -4.320703 0.000007 0.000004 -0.000051 8 C -1.287626 2.039076 -0.151369 -0.000082 0.000038 -0.000021 9 C 1.196239 2.150710 0.835920 0.000076 -0.000096 0.000011 10 C 2.610044 -0.140839 0.956826 -0.000423 -0.000456 -0.000130 11 C 1.387844 -2.464695 0.486271 -0.000028 0.000065 0.000046 12 N 5.182639 -0.226724 1.759668 -0.002307 -0.001606 -0.000307 13 O 6.419554 1.754080 1.916721 0.002401 0.002023 0.000398 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 13 xyz: 1(-) wall time: 67412.3 date: Sat Oct 16 00:49:37 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94311E-07 Largest S eigenvalue : 5.55174E-06 Time after variat. SCF: 67423.2 Time prior to 1st pass: 67423.3 Total DFT energy = -961.313352308981 One electron energy = -3852.181836208975 Coulomb energy = 1743.105186861120 Exchange-Corr. energy = -121.241934260474 Nuclear repulsion energy = 1269.005231299347 Numeric. integr. density = 126.000000831553 Total iterative time = 448.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000016 0.000048 -0.000022 2 N -2.149397 -4.992092 -0.787143 -0.000037 -0.000085 -0.000016 3 O -4.318173 -5.037181 -1.691397 0.000049 0.000022 0.000031 4 C -0.976632 -2.582132 -0.492898 0.000078 0.000070 -0.000035 5 C -2.382761 -0.286541 -1.402385 -0.000002 0.000024 0.000042 6 H -4.358712 -0.437584 -0.851683 -0.000004 -0.000002 0.000020 7 C -2.306615 -0.067967 -4.320703 0.000021 -0.000004 -0.000050 8 C -1.287626 2.039076 -0.151369 -0.000001 -0.000023 -0.000016 9 C 1.196239 2.150710 0.835920 -0.000022 0.000115 -0.000000 10 C 2.610044 -0.140839 0.956826 0.000463 0.000461 0.000157 11 C 1.387844 -2.464695 0.486271 -0.000001 -0.000071 0.000084 12 N 5.182639 -0.226724 1.759668 0.002285 0.001707 0.000282 13 O 6.399554 1.754080 1.916721 -0.002421 -0.002088 -0.000398 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 13 xyz: 2(+) wall time: 68118.0 date: Sat Oct 16 01:01:22 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94760E-07 Largest S eigenvalue : 5.55221E-06 Time after variat. SCF: 68128.9 Time prior to 1st pass: 68129.0 Total DFT energy = -961.313341677850 One electron energy = -3851.563241675189 Coulomb energy = 1742.791234601807 Exchange-Corr. energy = -121.235582656408 Nuclear repulsion energy = 1268.694248051940 Numeric. integr. density = 126.000002195003 Total iterative time = 445.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000010 0.000005 -0.000017 2 N -2.149397 -4.992092 -0.787143 0.000019 0.000017 0.000012 3 O -4.318173 -5.037181 -1.691397 -0.000003 0.000004 0.000008 4 C -0.976632 -2.582132 -0.492898 0.000002 -0.000030 -0.000053 5 C -2.382761 -0.286541 -1.402385 0.000004 0.000012 0.000018 6 H -4.358712 -0.437584 -0.851683 -0.000009 0.000000 0.000020 7 C -2.306615 -0.067967 -4.320703 0.000010 0.000005 -0.000047 8 C -1.287626 2.039076 -0.151369 -0.000084 0.000039 -0.000025 9 C 1.196239 2.150710 0.835920 0.000063 -0.000168 -0.000012 10 C 2.610044 -0.140839 0.956826 -0.000446 -0.000038 -0.000099 11 C 1.387844 -2.464695 0.486271 0.000001 0.000025 0.000067 12 N 5.182639 -0.226724 1.759668 -0.001454 -0.003407 -0.000164 13 O 6.409554 1.764080 1.916721 0.002005 0.004623 0.000184 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 13 xyz: 2(-) wall time: 68825.1 date: Sat Oct 16 01:13:10 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94010E-07 Largest S eigenvalue : 5.55303E-06 Time after variat. SCF: 68836.1 Time prior to 1st pass: 68836.2 Total DFT energy = -961.313340839298 One electron energy = -3852.098086806275 Coulomb energy = 1743.061927943709 Exchange-Corr. energy = -121.243290471527 Nuclear repulsion energy = 1268.966108494795 Numeric. integr. density = 126.000002202912 Total iterative time = 445.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000009 0.000038 -0.000018 2 N -2.149397 -4.992092 -0.787143 -0.000040 -0.000064 -0.000016 3 O -4.318173 -5.037181 -1.691397 0.000041 0.000017 0.000026 4 C -0.976632 -2.582132 -0.492898 0.000052 0.000030 -0.000044 5 C -2.382761 -0.286541 -1.402385 0.000002 0.000019 0.000050 6 H -4.358712 -0.437584 -0.851683 -0.000004 -0.000005 0.000020 7 C -2.306615 -0.067967 -4.320703 0.000018 -0.000005 -0.000054 8 C -1.287626 2.039076 -0.151369 0.000000 -0.000023 -0.000012 9 C 1.196239 2.150710 0.835920 -0.000009 0.000187 0.000022 10 C 2.610044 -0.140839 0.956826 0.000485 0.000037 0.000124 11 C 1.387844 -2.464695 0.486271 -0.000030 -0.000031 0.000063 12 N 5.182639 -0.226724 1.759668 0.001494 0.003581 0.000143 13 O 6.409554 1.744080 1.916721 -0.002096 -0.004779 -0.000187 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 13 xyz: 3(+) wall time: 69537.8 date: Sat Oct 16 01:25:02 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94498E-07 Largest S eigenvalue : 5.55116E-06 Time after variat. SCF: 69548.7 Time prior to 1st pass: 69548.9 Total DFT energy = -961.313362117942 One electron energy = -3851.765737561420 Coulomb energy = 1742.893963913886 Exchange-Corr. energy = -121.239552820929 Nuclear repulsion energy = 1268.797964350523 Numeric. integr. density = 126.000002286894 Total iterative time = 269.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000006 0.000012 -0.000013 2 N -2.149397 -4.992092 -0.787143 0.000002 0.000007 -0.000019 3 O -4.318173 -5.037181 -1.691397 0.000015 0.000009 0.000022 4 C -0.976632 -2.582132 -0.492898 0.000021 -0.000021 -0.000059 5 C -2.382761 -0.286541 -1.402385 0.000005 0.000010 0.000047 6 H -4.358712 -0.437584 -0.851683 -0.000002 -0.000001 0.000017 7 C -2.306615 -0.067967 -4.320703 0.000016 -0.000002 -0.000051 8 C -1.287626 2.039076 -0.151369 -0.000047 0.000016 -0.000026 9 C 1.196239 2.150710 0.835920 0.000033 -0.000046 -0.000008 10 C 2.610044 -0.140839 0.956826 -0.000152 -0.000109 0.000148 11 C 1.387844 -2.464695 0.486271 -0.000033 0.000018 0.000119 12 N 5.182639 -0.226724 1.759668 -0.000317 -0.000333 -0.000884 13 O 6.409554 1.754080 1.926721 0.000436 0.000237 0.000415 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 13 xyz: 3(-) wall time: 70057.8 date: Sat Oct 16 01:33:42 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94286E-07 Largest S eigenvalue : 5.55405E-06 Time after variat. SCF: 70068.6 Time prior to 1st pass: 70068.7 Total DFT energy = -961.313361859575 One electron energy = -3851.893067415269 Coulomb energy = 1742.957896508822 Exchange-Corr. energy = -121.239273062625 Nuclear repulsion energy = 1268.861082109497 Numeric. integr. density = 126.000002069551 Total iterative time = 270.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000006 0.000018 -0.000018 2 N -2.149397 -4.992092 -0.787143 -0.000043 -0.000040 0.000005 3 O -4.318173 -5.037181 -1.691397 0.000034 0.000013 0.000018 4 C -0.976632 -2.582132 -0.492898 0.000034 0.000022 -0.000037 5 C -2.382761 -0.286541 -1.402385 0.000001 0.000020 0.000022 6 H -4.358712 -0.437584 -0.851683 -0.000008 -0.000003 0.000022 7 C -2.306615 -0.067967 -4.320703 0.000013 0.000002 -0.000050 8 C -1.287626 2.039076 -0.151369 -0.000036 -0.000001 -0.000011 9 C 1.196239 2.150710 0.835920 0.000021 0.000064 0.000018 10 C 2.610044 -0.140839 0.956826 0.000189 0.000109 -0.000124 11 C 1.387844 -2.464695 0.486271 0.000002 -0.000024 0.000010 12 N 5.182639 -0.226724 1.759668 0.000260 0.000370 0.000848 13 O 6.409554 1.754080 1.906721 -0.000425 -0.000235 -0.000404 14 O 6.121157 -2.333555 2.231747 0.000000 0.000000 0.000000 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 14 xyz: 1(+) wall time: 70590.0 date: Sat Oct 16 01:42:34 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94553E-07 Largest S eigenvalue : 5.55252E-06 Time after variat. SCF: 70600.9 Time prior to 1st pass: 70601.1 Total DFT energy = -961.313355287779 One electron energy = -3851.542919548359 Coulomb energy = 1742.779658437114 Exchange-Corr. energy = -121.237459373675 Nuclear repulsion energy = 1268.687365197141 Numeric. integr. density = 126.000002677043 Total iterative time = 449.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000003 -0.000012 -0.000011 2 N -2.149397 -4.992092 -0.787143 0.000002 0.000030 0.000005 3 O -4.318173 -5.037181 -1.691397 0.000002 0.000004 0.000008 4 C -0.976632 -2.582132 -0.492898 -0.000020 -0.000019 -0.000065 5 C -2.382761 -0.286541 -1.402385 0.000003 0.000015 0.000032 6 H -4.358712 -0.437584 -0.851683 -0.000010 -0.000003 0.000019 7 C -2.306615 -0.067967 -4.320703 0.000009 -0.000002 -0.000053 8 C -1.287626 2.039076 -0.151369 -0.000087 0.000062 -0.000015 9 C 1.196239 2.150710 0.835920 0.000027 -0.000096 -0.000038 10 C 2.610044 -0.140839 0.956826 -0.000369 0.000493 -0.000192 11 C 1.387844 -2.464695 0.486271 -0.000020 0.000027 0.000055 12 N 5.182639 -0.226724 1.759668 -0.001840 0.001205 -0.000412 13 O 6.409554 1.754080 1.916721 0.000432 -0.000249 0.000066 14 O 6.131157 -2.333555 2.231747 0.001920 -0.001444 0.000614 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 14 xyz: 1(-) wall time: 71302.9 date: Sat Oct 16 01:54:27 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94216E-07 Largest S eigenvalue : 5.55271E-06 Time after variat. SCF: 71313.8 Time prior to 1st pass: 71313.9 Total DFT energy = -961.313355024829 One electron energy = -3852.117215272246 Coulomb energy = 1743.072945207556 Exchange-Corr. energy = -121.241370416338 Nuclear repulsion energy = 1268.972285456199 Numeric. integr. density = 126.000001244800 Total iterative time = 453.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000021 0.000055 -0.000024 2 N -2.149397 -4.992092 -0.787143 -0.000023 -0.000077 -0.000008 3 O -4.318173 -5.037181 -1.691397 0.000036 0.000018 0.000026 4 C -0.976632 -2.582132 -0.492898 0.000074 0.000019 -0.000033 5 C -2.382761 -0.286541 -1.402385 0.000003 0.000017 0.000036 6 H -4.358712 -0.437584 -0.851683 -0.000001 -0.000002 0.000020 7 C -2.306615 -0.067967 -4.320703 0.000019 0.000002 -0.000048 8 C -1.287626 2.039076 -0.151369 0.000004 -0.000047 -0.000022 9 C 1.196239 2.150710 0.835920 0.000029 0.000115 0.000049 10 C 2.610044 -0.140839 0.956826 0.000410 -0.000502 0.000220 11 C 1.387844 -2.464695 0.486271 -0.000008 -0.000033 0.000075 12 N 5.182639 -0.226724 1.759668 0.001800 -0.001175 0.000388 13 O 6.409554 1.754080 1.916721 -0.000433 0.000238 -0.000061 14 O 6.111157 -2.333555 2.231747 -0.001914 0.001440 -0.000627 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 14 xyz: 2(+) wall time: 72022.2 date: Sat Oct 16 02:06:27 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94395E-07 Largest S eigenvalue : 5.55260E-06 Time after variat. SCF: 72033.0 Time prior to 1st pass: 72033.2 Total DFT energy = -961.313341137204 One electron energy = -3852.150380251168 Coulomb energy = 1743.089320349675 Exchange-Corr. energy = -121.243343517777 Nuclear repulsion energy = 1268.991062282067 Numeric. integr. density = 126.000002125793 Total iterative time = 450.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000038 0.000078 -0.000033 2 N -2.149397 -4.992092 -0.787143 -0.000022 -0.000131 -0.000009 3 O -4.318173 -5.037181 -1.691397 0.000038 0.000025 0.000026 4 C -0.976632 -2.582132 -0.492898 0.000101 0.000089 -0.000031 5 C -2.382761 -0.286541 -1.402385 -0.000005 0.000007 0.000048 6 H -4.358712 -0.437584 -0.851683 -0.000004 -0.000001 0.000020 7 C -2.306615 -0.067967 -4.320703 0.000017 0.000002 -0.000051 8 C -1.287626 2.039076 -0.151369 -0.000007 -0.000018 -0.000019 9 C 1.196239 2.150710 0.835920 -0.000022 0.000044 -0.000007 10 C 2.610044 -0.140839 0.956826 0.000485 -0.000128 0.000182 11 C 1.387844 -2.464695 0.486271 -0.000163 -0.000123 0.000023 12 N 5.182639 -0.226724 1.759668 0.001044 -0.003526 0.000537 13 O 6.409554 1.754080 1.916721 0.000024 -0.001111 0.000164 14 O 6.121157 -2.323555 2.231747 -0.001463 0.004785 -0.000859 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 14 xyz: 2(-) wall time: 72748.3 date: Sat Oct 16 02:18:33 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94375E-07 Largest S eigenvalue : 5.55264E-06 Time after variat. SCF: 72766.3 Time prior to 1st pass: 72766.4 Total DFT energy = -961.313341188133 One electron energy = -3851.511191967862 Coulomb energy = 1742.763973044130 Exchange-Corr. energy = -121.235536491696 Nuclear repulsion energy = 1268.669414227295 Numeric. integr. density = 126.000002261628 Total iterative time = 449.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000020 -0.000034 -0.000002 2 N -2.149397 -4.992092 -0.787143 0.000001 0.000084 0.000005 3 O -4.318173 -5.037181 -1.691397 -0.000000 -0.000003 0.000008 4 C -0.976632 -2.582132 -0.492898 -0.000046 -0.000088 -0.000066 5 C -2.382761 -0.286541 -1.402385 0.000011 0.000024 0.000020 6 H -4.358712 -0.437584 -0.851683 -0.000008 -0.000004 0.000020 7 C -2.306615 -0.067967 -4.320703 0.000012 -0.000002 -0.000049 8 C -1.287626 2.039076 -0.151369 -0.000076 0.000034 -0.000018 9 C 1.196239 2.150710 0.835920 0.000077 -0.000026 0.000018 10 C 2.610044 -0.140839 0.956826 -0.000445 0.000125 -0.000156 11 C 1.387844 -2.464695 0.486271 0.000133 0.000117 0.000107 12 N 5.182639 -0.226724 1.759668 -0.001023 0.003442 -0.000533 13 O 6.409554 1.754080 1.916721 -0.000022 0.001077 -0.000154 14 O 6.121157 -2.343555 2.231747 0.001412 -0.004657 0.000819 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 14 xyz: 3(+) wall time: 73448.3 date: Sat Oct 16 02:30:13 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94517E-07 Largest S eigenvalue : 5.55283E-06 Time after variat. SCF: 73459.2 Time prior to 1st pass: 73459.3 Total DFT energy = -961.313361596226 One electron energy = -3851.709859021889 Coulomb energy = 1742.866007404147 Exchange-Corr. energy = -121.238933963285 Nuclear repulsion energy = 1268.769423984802 Numeric. integr. density = 126.000002459282 Total iterative time = 265.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000002 -0.000010 -0.000009 2 N -2.149397 -4.992092 -0.787143 -0.000008 0.000030 -0.000008 3 O -4.318173 -5.037181 -1.691397 0.000014 0.000004 0.000017 4 C -0.976632 -2.582132 -0.492898 0.000012 -0.000004 -0.000061 5 C -2.382761 -0.286541 -1.402385 0.000007 0.000016 0.000040 6 H -4.358712 -0.437584 -0.851683 -0.000002 -0.000003 0.000017 7 C -2.306615 -0.067967 -4.320703 0.000018 0.000003 -0.000048 8 C -1.287626 2.039076 -0.151369 -0.000045 0.000033 -0.000028 9 C 1.196239 2.150710 0.835920 0.000003 -0.000030 0.000061 10 C 2.610044 -0.140839 0.956826 -0.000199 0.000170 0.000116 11 C 1.387844 -2.464695 0.486271 -0.000020 0.000032 0.000078 12 N 5.182639 -0.226724 1.759668 -0.000443 0.000779 -0.001017 13 O 6.409554 1.754080 1.916721 0.000022 -0.000008 0.000276 14 O 6.121157 -2.333555 2.241747 0.000666 -0.000925 0.000592 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 14 xyz: 3(-) wall time: 73963.8 date: Sat Oct 16 02:38:48 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94250E-07 Largest S eigenvalue : 5.55239E-06 Time after variat. SCF: 73974.6 Time prior to 1st pass: 73974.8 Total DFT energy = -961.313361599560 One electron energy = -3851.949082152428 Coulomb energy = 1742.985887527025 Exchange-Corr. energy = -121.239892112699 Nuclear repulsion energy = 1268.889725138542 Numeric. integr. density = 126.000001864941 Total iterative time = 272.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000002 0.000028 -0.000016 2 N -2.149397 -4.992092 -0.787143 -0.000059 -0.000052 -0.000019 3 O -4.318173 -5.037181 -1.691397 0.000051 0.000021 0.000028 4 C -0.976632 -2.582132 -0.492898 0.000036 0.000002 -0.000036 5 C -2.382761 -0.286541 -1.402385 -0.000004 0.000014 0.000027 6 H -4.358712 -0.437584 -0.851683 -0.000007 -0.000001 0.000022 7 C -2.306615 -0.067967 -4.320703 0.000008 -0.000003 -0.000053 8 C -1.287626 2.039076 -0.151369 -0.000038 -0.000017 -0.000008 9 C 1.196239 2.150710 0.835920 0.000053 0.000055 -0.000048 10 C 2.610044 -0.140839 0.956826 0.000240 -0.000172 -0.000092 11 C 1.387844 -2.464695 0.486271 -0.000008 -0.000037 0.000050 12 N 5.182639 -0.226724 1.759668 0.000414 -0.000707 0.000984 13 O 6.409554 1.754080 1.916721 -0.000033 -0.000016 -0.000273 14 O 6.121157 -2.333555 2.221747 -0.000649 0.000889 -0.000585 15 O 2.117242 4.277234 1.736695 0.000000 0.000000 0.000000 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 15 xyz: 1(+) wall time: 74492.3 date: Sat Oct 16 02:47:37 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94252E-07 Largest S eigenvalue : 5.55004E-06 Time after variat. SCF: 74503.2 Time prior to 1st pass: 74503.3 Total DFT energy = -961.313345122549 One electron energy = -3851.637684076883 Coulomb energy = 1742.830021386169 Exchange-Corr. energy = -121.236534747276 Nuclear repulsion energy = 1268.730852315441 Numeric. integr. density = 126.000002162948 Total iterative time = 460.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000005 0.000018 -0.000015 2 N -2.149397 -4.992092 -0.787143 -0.000026 -0.000034 -0.000007 3 O -4.318173 -5.037181 -1.691397 0.000031 0.000008 0.000022 4 C -0.976632 -2.582132 -0.492898 0.000029 0.000015 -0.000052 5 C -2.382761 -0.286541 -1.402385 -0.000027 0.000058 0.000021 6 H -4.358712 -0.437584 -0.851683 -0.000012 -0.000012 0.000013 7 C -2.306615 -0.067967 -4.320703 0.000006 -0.000016 -0.000052 8 C -1.287626 2.039076 -0.151369 -0.000166 -0.000390 -0.000235 9 C 1.196239 2.150710 0.835920 -0.001514 -0.000644 -0.000532 10 C 2.610044 -0.140839 0.956826 0.000276 0.000135 0.000112 11 C 1.387844 -2.464695 0.486271 -0.000067 0.000023 0.000043 12 N 5.182639 -0.226724 1.759668 -0.000089 -0.000070 -0.000015 13 O 6.409554 1.754080 1.916721 -0.000055 0.000121 0.000006 14 O 6.121157 -2.333555 2.231747 0.000020 0.000018 -0.000006 15 O 2.127242 4.277234 1.736695 0.003921 -0.000478 0.001145 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 15 xyz: 1(-) wall time: 75191.5 date: Sat Oct 16 02:59:16 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94532E-07 Largest S eigenvalue : 5.55522E-06 Time after variat. SCF: 75202.3 Time prior to 1st pass: 75202.5 Total DFT energy = -961.313345053082 One electron energy = -3852.022683832025 Coulomb energy = 1743.022642144395 Exchange-Corr. energy = -121.242298538198 Nuclear repulsion energy = 1268.928995172746 Numeric. integr. density = 126.000002045503 Total iterative time = 454.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000014 0.000025 -0.000020 2 N -2.149397 -4.992092 -0.787143 0.000004 -0.000013 0.000004 3 O -4.318173 -5.037181 -1.691397 0.000007 0.000013 0.000012 4 C -0.976632 -2.582132 -0.492898 0.000026 -0.000016 -0.000045 5 C -2.382761 -0.286541 -1.402385 0.000034 -0.000028 0.000047 6 H -4.358712 -0.437584 -0.851683 -0.000001 0.000007 0.000027 7 C -2.306615 -0.067967 -4.320703 0.000023 0.000017 -0.000049 8 C -1.287626 2.039076 -0.151369 0.000083 0.000409 0.000200 9 C 1.196239 2.150710 0.835920 0.001570 0.000671 0.000549 10 C 2.610044 -0.140839 0.956826 -0.000240 -0.000137 -0.000089 11 C 1.387844 -2.464695 0.486271 0.000038 -0.000029 0.000087 12 N 5.182639 -0.226724 1.759668 0.000043 0.000123 -0.000017 13 O 6.409554 1.754080 1.916721 0.000055 -0.000134 0.000001 14 O 6.121157 -2.333555 2.231747 0.000001 -0.000049 0.000005 15 O 2.107242 4.277234 1.736695 -0.003938 0.000443 -0.001145 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 15 xyz: 2(+) wall time: 75888.2 date: Sat Oct 16 03:10:53 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94566E-07 Largest S eigenvalue : 5.55064E-06 Time after variat. SCF: 75899.0 Time prior to 1st pass: 75899.2 Total DFT energy = -961.313339649002 One electron energy = -3851.518880250089 Coulomb energy = 1742.768629755466 Exchange-Corr. energy = -121.238755464072 Nuclear repulsion energy = 1268.675666309693 Numeric. integr. density = 126.000002164981 Total iterative time = 273.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000001 -0.000057 -0.000005 2 N -2.149397 -4.992092 -0.787143 0.000081 0.000145 0.000014 3 O -4.318173 -5.037181 -1.691397 -0.000063 -0.000028 -0.000016 4 C -0.976632 -2.582132 -0.492898 0.000011 -0.000024 -0.000074 5 C -2.382761 -0.286541 -1.402385 0.000032 0.000057 0.000080 6 H -4.358712 -0.437584 -0.851683 -0.000002 -0.000005 0.000015 7 C -2.306615 -0.067967 -4.320703 0.000043 -0.000002 -0.000036 8 C -1.287626 2.039076 -0.151369 -0.000506 0.000050 -0.000249 9 C 1.196239 2.150710 0.835920 -0.000732 -0.002783 -0.000806 10 C 2.610044 -0.140839 0.956826 -0.000040 -0.000601 -0.000168 11 C 1.387844 -2.464695 0.486271 0.000092 0.000080 0.000119 12 N 5.182639 -0.226724 1.759668 -0.000209 0.000049 -0.000065 13 O 6.409554 1.754080 1.916721 0.000063 -0.000043 0.000002 14 O 6.121157 -2.333555 2.231747 0.000035 0.000002 0.000004 15 O 2.117242 4.287234 1.736695 -0.000508 0.004802 0.000977 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 15 xyz: 2(-) wall time: 76419.7 date: Sat Oct 16 03:19:44 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94209E-07 Largest S eigenvalue : 5.55458E-06 Time after variat. SCF: 76430.6 Time prior to 1st pass: 76430.8 Total DFT energy = -961.313338938770 One electron energy = -3852.142042661720 Coulomb energy = 1743.084220679626 Exchange-Corr. energy = -121.240115673360 Nuclear repulsion energy = 1268.984598716684 Numeric. integr. density = 126.000001867911 Total iterative time = 268.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000001 0.000071 -0.000020 2 N -2.149397 -4.992092 -0.787143 -0.000155 -0.000163 -0.000045 3 O -4.318173 -5.037181 -1.691397 0.000132 0.000054 0.000063 4 C -0.976632 -2.582132 -0.492898 0.000042 0.000024 -0.000021 5 C -2.382761 -0.286541 -1.402385 -0.000030 -0.000026 -0.000011 6 H -4.358712 -0.437584 -0.851683 -0.000007 0.000001 0.000024 7 C -2.306615 -0.067967 -4.320703 -0.000015 0.000002 -0.000067 8 C -1.287626 2.039076 -0.151369 0.000430 -0.000037 0.000215 9 C 1.196239 2.150710 0.835920 0.000826 0.002894 0.000860 10 C 2.610044 -0.140839 0.956826 0.000075 0.000609 0.000196 11 C 1.387844 -2.464695 0.486271 -0.000123 -0.000084 0.000009 12 N 5.182639 -0.226724 1.759668 0.000167 0.000049 0.000033 13 O 6.409554 1.754080 1.916721 -0.000074 0.000010 0.000002 14 O 6.121157 -2.333555 2.231747 -0.000003 -0.000054 -0.000000 15 O 2.117242 4.267234 1.736695 0.000446 -0.004953 -0.001009 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 15 xyz: 3(+) wall time: 76944.6 date: Sat Oct 16 03:28:29 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94899E-07 Largest S eigenvalue : 5.54577E-06 Time after variat. SCF: 76955.4 Time prior to 1st pass: 76955.6 Total DFT energy = -961.313357860606 One electron energy = -3851.674999544459 Coulomb energy = 1742.848552024985 Exchange-Corr. energy = -121.238574626873 Nuclear repulsion energy = 1268.751664285741 Numeric. integr. density = 126.000002096827 Total iterative time = 271.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000006 0.000007 -0.000013 2 N -2.149397 -4.992092 -0.787143 -0.000028 -0.000001 -0.000022 3 O -4.318173 -5.037181 -1.691397 0.000042 0.000007 0.000028 4 C -0.976632 -2.582132 -0.492898 0.000037 0.000014 -0.000054 5 C -2.382761 -0.286541 -1.402385 -0.000037 0.000026 0.000110 6 H -4.358712 -0.437584 -0.851683 0.000009 -0.000014 0.000008 7 C -2.306615 -0.067967 -4.320703 0.000020 0.000001 -0.000043 8 C -1.287626 2.039076 -0.151369 -0.000310 -0.000171 -0.000014 9 C 1.196239 2.150710 0.835920 -0.000539 -0.000868 -0.001019 10 C 2.610044 -0.140839 0.956826 0.000066 -0.000056 0.000078 11 C 1.387844 -2.464695 0.486271 -0.000052 -0.000009 0.000091 12 N 5.182639 -0.226724 1.759668 -0.000096 -0.000054 -0.000054 13 O 6.409554 1.754080 1.916721 0.000027 0.000059 0.000029 14 O 6.121157 -2.333555 2.231747 0.000021 -0.000000 0.000002 15 O 2.117242 4.277234 1.746695 0.001178 0.000966 0.001223 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 15 xyz: 3(-) wall time: 77466.5 date: Sat Oct 16 03:37:11 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.93910E-07 Largest S eigenvalue : 5.55958E-06 Time after variat. SCF: 77477.4 Time prior to 1st pass: 77477.6 Total DFT energy = -961.313358122098 One electron energy = -3851.984064354185 Coulomb energy = 1743.003475184252 Exchange-Corr. energy = -121.240268428288 Nuclear repulsion energy = 1268.907499476122 Numeric. integr. density = 126.000002334229 Total iterative time = 268.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000002 0.000016 -0.000015 2 N -2.149397 -4.992092 -0.787143 -0.000027 -0.000024 0.000001 3 O -4.318173 -5.037181 -1.691397 0.000016 0.000017 0.000014 4 C -0.976632 -2.582132 -0.492898 0.000016 -0.000013 -0.000042 5 C -2.382761 -0.286541 -1.402385 0.000042 0.000005 -0.000041 6 H -4.358712 -0.437584 -0.851683 -0.000016 0.000010 0.000031 7 C -2.306615 -0.067967 -4.320703 0.000009 -0.000001 -0.000058 8 C -1.287626 2.039076 -0.151369 0.000229 0.000186 -0.000025 9 C 1.196239 2.150710 0.835920 0.000595 0.000900 0.001026 10 C 2.610044 -0.140839 0.956826 -0.000030 0.000053 -0.000054 11 C 1.387844 -2.464695 0.486271 0.000020 0.000006 0.000038 12 N 5.182639 -0.226724 1.759668 0.000051 0.000134 0.000022 13 O 6.409554 1.754080 1.916721 -0.000033 -0.000083 -0.000024 14 O 6.121157 -2.333555 2.231747 0.000007 -0.000043 0.000000 15 O 2.117242 4.277234 1.726695 -0.001143 -0.001064 -0.001191 16 N -2.813253 4.151979 -0.093663 0.000000 0.000000 0.000000 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 16 xyz: 1(+) wall time: 77996.3 date: Sat Oct 16 03:46:01 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94708E-07 Largest S eigenvalue : 5.55203E-06 Time after variat. SCF: 78007.2 Time prior to 1st pass: 78007.4 Total DFT energy = -961.313329430516 One electron energy = -3851.913163905645 Coulomb energy = 1742.965355106007 Exchange-Corr. energy = -121.238764700018 Nuclear repulsion energy = 1268.873244069140 Numeric. integr. density = 126.000002495614 Total iterative time = 451.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000006 -0.000022 -0.000015 2 N -2.149397 -4.992092 -0.787143 0.000062 0.000056 0.000033 3 O -4.318173 -5.037181 -1.691397 -0.000052 -0.000007 -0.000011 4 C -0.976632 -2.582132 -0.492898 -0.000093 -0.000066 -0.000069 5 C -2.382761 -0.286541 -1.402385 0.000138 0.000021 0.000041 6 H -4.358712 -0.437584 -0.851683 -0.000035 -0.000059 0.000018 7 C -2.306615 -0.067967 -4.320703 -0.000000 -0.000038 -0.000042 8 C -1.287626 2.039076 -0.151369 -0.001311 0.000537 -0.000047 9 C 1.196239 2.150710 0.835920 -0.000581 0.000438 -0.000108 10 C 2.610044 -0.140839 0.956826 0.000076 -0.000205 -0.000001 11 C 1.387844 -2.464695 0.486271 0.000093 0.000088 0.000115 12 N 5.182639 -0.226724 1.759668 -0.000105 0.000051 -0.000067 13 O 6.409554 1.754080 1.916721 0.000026 0.000003 0.000010 14 O 6.121157 -2.333555 2.231747 0.000039 -0.000048 0.000017 15 O 2.117242 4.277234 1.736695 0.000096 0.000048 0.000089 16 N -2.803253 4.151979 -0.093663 0.006970 -0.000365 0.001638 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 16 xyz: 1(-) wall time: 78706.0 date: Sat Oct 16 03:57:50 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94062E-07 Largest S eigenvalue : 5.55331E-06 Time after variat. SCF: 78716.9 Time prior to 1st pass: 78717.1 Total DFT energy = -961.313329744004 One electron energy = -3851.748011394423 Coulomb energy = 1742.887769291932 Exchange-Corr. energy = -121.240116013920 Nuclear repulsion energy = 1268.787028372407 Numeric. integr. density = 126.000001791168 Total iterative time = 451.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000012 0.000064 -0.000020 2 N -2.149397 -4.992092 -0.787143 -0.000086 -0.000103 -0.000038 3 O -4.318173 -5.037181 -1.691397 0.000090 0.000027 0.000045 4 C -0.976632 -2.582132 -0.492898 0.000149 0.000066 -0.000027 5 C -2.382761 -0.286541 -1.402385 -0.000131 0.000009 0.000027 6 H -4.358712 -0.437584 -0.851683 0.000023 0.000054 0.000022 7 C -2.306615 -0.067967 -4.320703 0.000029 0.000039 -0.000059 8 C -1.287626 2.039076 -0.151369 0.001206 -0.000490 0.000009 9 C 1.196239 2.150710 0.835920 0.000634 -0.000417 0.000118 10 C 2.610044 -0.140839 0.956826 -0.000041 0.000205 0.000025 11 C 1.387844 -2.464695 0.486271 -0.000124 -0.000092 0.000015 12 N 5.182639 -0.226724 1.759668 0.000060 0.000005 0.000036 13 O 6.409554 1.754080 1.916721 -0.000027 -0.000018 -0.000003 14 O 6.121157 -2.333555 2.231747 -0.000018 0.000017 -0.000018 15 O 2.117242 4.277234 1.736695 -0.000065 -0.000126 -0.000069 16 N -2.823253 4.151979 -0.093663 -0.007059 0.000269 -0.001707 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 16 xyz: 2(+) wall time: 79406.7 date: Sat Oct 16 04:09:31 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.93873E-07 Largest S eigenvalue : 5.56177E-06 Time after variat. SCF: 79417.7 Time prior to 1st pass: 79417.8 Total DFT energy = -961.313334411903 One electron energy = -3851.726025663932 Coulomb energy = 1742.877839678399 Exchange-Corr. energy = -121.239855591701 Nuclear repulsion energy = 1268.774707165331 Numeric. integr. density = 126.000001261274 Total iterative time = 450.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000028 0.000073 -0.000029 2 N -2.149397 -4.992092 -0.787143 -0.000041 -0.000148 -0.000013 3 O -4.318173 -5.037181 -1.691397 0.000067 0.000027 0.000037 4 C -0.976632 -2.582132 -0.492898 0.000079 0.000020 -0.000070 5 C -2.382761 -0.286541 -1.402385 0.000174 -0.000350 0.000033 6 H -4.358712 -0.437584 -0.851683 0.000012 0.000022 0.000029 7 C -2.306615 -0.067967 -4.320703 0.000038 0.000025 -0.000035 8 C -1.287626 2.039076 -0.151369 0.000104 -0.001868 -0.000320 9 C 1.196239 2.150710 0.835920 0.000759 0.000213 0.000386 10 C 2.610044 -0.140839 0.956826 -0.000158 0.000213 -0.000058 11 C 1.387844 -2.464695 0.486271 -0.000134 -0.000094 0.000016 12 N 5.182639 -0.226724 1.759668 0.000146 0.000075 0.000033 13 O 6.409554 1.754080 1.916721 -0.000057 -0.000073 -0.000010 14 O 6.121157 -2.333555 2.231747 -0.000048 0.000021 -0.000018 15 O 2.117242 4.277234 1.736695 0.000167 -0.000632 -0.000108 16 N -2.813253 4.161979 -0.093663 -0.000248 0.006092 0.001041 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 16 xyz: 2(-) wall time: 80106.4 date: Sat Oct 16 04:21:11 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94901E-07 Largest S eigenvalue : 5.54377E-06 Time after variat. SCF: 80117.3 Time prior to 1st pass: 80117.4 Total DFT energy = -961.313333935837 One electron energy = -3851.934962258774 Coulomb energy = 1742.975232567943 Exchange-Corr. energy = -121.239012687895 Nuclear repulsion energy = 1268.885408442889 Numeric. integr. density = 126.000002759361 Total iterative time = 446.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000011 -0.000035 -0.000005 2 N -2.149397 -4.992092 -0.787143 0.000014 0.000103 0.000006 3 O -4.318173 -5.037181 -1.691397 -0.000027 -0.000006 -0.000002 4 C -0.976632 -2.582132 -0.492898 -0.000023 -0.000021 -0.000027 5 C -2.382761 -0.286541 -1.402385 -0.000168 0.000388 0.000038 6 H -4.358712 -0.437584 -0.851683 -0.000025 -0.000027 0.000011 7 C -2.306615 -0.067967 -4.320703 -0.000010 -0.000025 -0.000066 8 C -1.287626 2.039076 -0.151369 -0.000231 0.001944 0.000287 9 C 1.196239 2.150710 0.835920 -0.000705 -0.000192 -0.000375 10 C 2.610044 -0.140839 0.956826 0.000194 -0.000215 0.000082 11 C 1.387844 -2.464695 0.486271 0.000104 0.000089 0.000113 12 N 5.182639 -0.226724 1.759668 -0.000188 -0.000014 -0.000064 13 O 6.409554 1.754080 1.916721 0.000055 0.000056 0.000016 14 O 6.121157 -2.333555 2.231747 0.000069 -0.000054 0.000018 15 O 2.117242 4.277234 1.736695 -0.000138 0.000551 0.000128 16 N -2.813253 4.141979 -0.093663 0.000373 -0.006132 -0.001010 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 16 xyz: 3(+) wall time: 80816.6 date: Sat Oct 16 04:33:01 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.95095E-07 Largest S eigenvalue : 5.53059E-06 Time after variat. SCF: 80827.5 Time prior to 1st pass: 80827.6 Total DFT energy = -961.313348612650 One electron energy = -3851.820503716093 Coulomb energy = 1742.921488336541 Exchange-Corr. energy = -121.239283365460 Nuclear repulsion energy = 1268.824950132362 Numeric. integr. density = 126.000002004197 Total iterative time = 449.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000012 0.000019 -0.000012 2 N -2.149397 -4.992092 -0.787143 0.000019 -0.000014 -0.000008 3 O -4.318173 -5.037181 -1.691397 0.000000 0.000008 0.000011 4 C -0.976632 -2.582132 -0.492898 0.000004 -0.000013 -0.000052 5 C -2.382761 -0.286541 -1.402385 0.000100 -0.000085 0.000025 6 H -4.358712 -0.437584 -0.851683 -0.000028 -0.000010 0.000029 7 C -2.306615 -0.067967 -4.320703 0.000013 -0.000037 -0.000052 8 C -1.287626 2.039076 -0.151369 -0.000170 -0.000141 -0.000873 9 C 1.196239 2.150710 0.835920 0.000029 0.000260 0.000008 10 C 2.610044 -0.140839 0.956826 -0.000019 -0.000038 0.000045 11 C 1.387844 -2.464695 0.486271 -0.000005 0.000014 0.000061 12 N 5.182639 -0.226724 1.759668 -0.000034 0.000055 0.000023 13 O 6.409554 1.754080 1.916721 -0.000005 -0.000022 -0.000003 14 O 6.121157 -2.333555 2.231747 0.000013 -0.000024 -0.000013 15 O 2.117242 4.277234 1.736695 0.000093 -0.000191 -0.000022 16 N -2.813253 4.151979 -0.083663 0.001692 0.000979 0.003223 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 16 xyz: 3(-) wall time: 81529.7 date: Sat Oct 16 04:44:54 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.93712E-07 Largest S eigenvalue : 5.57531E-06 Time after variat. SCF: 81540.5 Time prior to 1st pass: 81540.7 Total DFT energy = -961.313348696990 One electron energy = -3851.838011833304 Coulomb energy = 1742.930247006446 Exchange-Corr. energy = -121.239521977339 Nuclear repulsion energy = 1268.833938107207 Numeric. integr. density = 126.000002389625 Total iterative time = 448.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000005 0.000021 -0.000022 2 N -2.149397 -4.992092 -0.787143 -0.000042 -0.000029 0.000003 3 O -4.318173 -5.037181 -1.691397 0.000038 0.000012 0.000023 4 C -0.976632 -2.582132 -0.492898 0.000052 0.000013 -0.000045 5 C -2.382761 -0.286541 -1.402385 -0.000094 0.000117 0.000041 6 H -4.358712 -0.437584 -0.851683 0.000016 0.000005 0.000010 7 C -2.306615 -0.067967 -4.320703 0.000016 0.000036 -0.000049 8 C -1.287626 2.039076 -0.151369 0.000089 0.000156 0.000837 9 C 1.196239 2.150710 0.835920 0.000026 -0.000242 0.000004 10 C 2.610044 -0.140839 0.956826 0.000054 0.000037 -0.000021 11 C 1.387844 -2.464695 0.486271 -0.000025 -0.000018 0.000068 12 N 5.182639 -0.226724 1.759668 -0.000011 0.000003 -0.000054 13 O 6.409554 1.754080 1.916721 0.000003 0.000006 0.000009 14 O 6.121157 -2.333555 2.231747 0.000008 -0.000008 0.000012 15 O 2.117242 4.277234 1.736695 -0.000065 0.000113 0.000041 16 N -2.813253 4.151979 -0.103663 -0.001664 -0.001039 -0.003233 17 O -1.978029 6.247117 0.831803 0.000000 0.000000 0.000000 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 17 xyz: 1(+) wall time: 82221.3 date: Sat Oct 16 04:56:26 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94383E-07 Largest S eigenvalue : 5.55157E-06 Time after variat. SCF: 82232.1 Time prior to 1st pass: 82232.3 Total DFT energy = -961.313355451610 One electron energy = -3851.852441938485 Coulomb energy = 1742.938240281364 Exchange-Corr. energy = -121.238614141174 Nuclear repulsion energy = 1268.839460346685 Numeric. integr. density = 126.000001637403 Total iterative time = 460.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000004 0.000016 -0.000015 2 N -2.149397 -4.992092 -0.787143 -0.000033 -0.000023 -0.000011 3 O -4.318173 -5.037181 -1.691397 0.000034 0.000012 0.000024 4 C -0.976632 -2.582132 -0.492898 0.000050 0.000018 -0.000035 5 C -2.382761 -0.286541 -1.402385 -0.000026 0.000044 -0.000013 6 H -4.358712 -0.437584 -0.851683 0.000000 0.000004 0.000017 7 C -2.306615 -0.067967 -4.320703 0.000010 -0.000013 -0.000051 8 C -1.287626 2.039076 -0.151369 0.000311 -0.000014 0.000063 9 C 1.196239 2.150710 0.835920 -0.000223 -0.000216 -0.000146 10 C 2.610044 -0.140839 0.956826 0.000061 0.000022 0.000037 11 C 1.387844 -2.464695 0.486271 -0.000032 -0.000009 0.000059 12 N 5.182639 -0.226724 1.759668 -0.000056 -0.000023 -0.000023 13 O 6.409554 1.754080 1.916721 0.000012 0.000032 0.000009 14 O 6.121157 -2.333555 2.231747 0.000013 -0.000003 -0.000002 15 O 2.117242 4.277234 1.736695 -0.000492 0.000549 -0.000044 16 N -2.813253 4.151979 -0.093663 -0.001344 -0.000171 -0.000280 17 O -1.968029 6.247117 0.831803 0.001872 0.000566 0.000711 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 17 xyz: 1(-) wall time: 82947.8 date: Sat Oct 16 05:08:32 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94392E-07 Largest S eigenvalue : 5.55367E-06 Time after variat. SCF: 82958.6 Time prior to 1st pass: 82958.8 Total DFT energy = -961.313355462118 One electron energy = -3851.807543166992 Coulomb energy = 1742.914239747134 Exchange-Corr. energy = -121.240215794798 Nuclear repulsion energy = 1268.820163752538 Numeric. integr. density = 126.000002639504 Total iterative time = 457.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000013 0.000023 -0.000019 2 N -2.149397 -4.992092 -0.787143 0.000006 -0.000020 0.000004 3 O -4.318173 -5.037181 -1.691397 0.000008 0.000011 0.000012 4 C -0.976632 -2.582132 -0.492898 0.000004 -0.000018 -0.000061 5 C -2.382761 -0.286541 -1.402385 0.000032 -0.000014 0.000080 6 H -4.358712 -0.437584 -0.851683 -0.000012 -0.000008 0.000023 7 C -2.306615 -0.067967 -4.320703 0.000018 0.000014 -0.000049 8 C -1.287626 2.039076 -0.151369 -0.000394 0.000027 -0.000100 9 C 1.196239 2.150710 0.835920 0.000276 0.000233 0.000156 10 C 2.610044 -0.140839 0.956826 -0.000025 -0.000023 -0.000013 11 C 1.387844 -2.464695 0.486271 0.000002 0.000002 0.000070 12 N 5.182639 -0.226724 1.759668 0.000011 0.000081 -0.000008 13 O 6.409554 1.754080 1.916721 -0.000013 -0.000048 -0.000003 14 O 6.121157 -2.333555 2.231747 0.000009 -0.000030 0.000002 15 O 2.117242 4.277234 1.736695 0.000513 -0.000619 0.000062 16 N -2.813253 4.151979 -0.093663 0.001382 0.000105 0.000272 17 O -1.988029 6.247117 0.831803 -0.001857 -0.000548 -0.000736 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 17 xyz: 2(+) wall time: 83666.9 date: Sat Oct 16 05:20:31 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94494E-07 Largest S eigenvalue : 5.54933E-06 Time after variat. SCF: 83677.8 Time prior to 1st pass: 83678.0 Total DFT energy = -961.313346556932 One electron energy = -3851.402854971113 Coulomb energy = 1742.708782040212 Exchange-Corr. energy = -121.235838078365 Nuclear repulsion energy = 1268.616564452334 Numeric. integr. density = 126.000000711276 Total iterative time = 457.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000000 -0.000014 -0.000010 2 N -2.149397 -4.992092 -0.787143 0.000002 0.000023 -0.000000 3 O -4.318173 -5.037181 -1.691397 0.000005 0.000001 0.000013 4 C -0.976632 -2.582132 -0.492898 -0.000010 -0.000016 -0.000055 5 C -2.382761 -0.286541 -1.402385 0.000037 0.000031 0.000008 6 H -4.358712 -0.437584 -0.851683 -0.000004 -0.000005 0.000016 7 C -2.306615 -0.067967 -4.320703 0.000003 -0.000026 -0.000049 8 C -1.287626 2.039076 -0.151369 0.000103 -0.000617 -0.000178 9 C 1.196239 2.150710 0.835920 -0.000245 -0.000030 -0.000125 10 C 2.610044 -0.140839 0.956826 0.000104 -0.000088 0.000038 11 C 1.387844 -2.464695 0.486271 0.000015 0.000023 0.000079 12 N 5.182639 -0.226724 1.759668 -0.000114 0.000010 -0.000045 13 O 6.409554 1.754080 1.916721 0.000040 0.000031 0.000012 14 O 6.121157 -2.333555 2.231747 0.000042 -0.000038 0.000011 15 O 2.117242 4.277234 1.736695 0.000143 0.000176 0.000098 16 N -2.813253 4.151979 -0.093663 -0.000445 -0.002674 -0.000751 17 O -1.978029 6.257117 0.831803 0.000547 0.003532 0.001123 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 17 xyz: 2(-) wall time: 84382.5 date: Sat Oct 16 05:32:27 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94280E-07 Largest S eigenvalue : 5.55595E-06 Time after variat. SCF: 84393.9 Time prior to 1st pass: 84394.0 Total DFT energy = -961.313347234949 One electron energy = -3852.258581286909 Coulomb energy = 1743.144445679037 Exchange-Corr. energy = -121.243025585230 Nuclear repulsion energy = 1269.043813958152 Numeric. integr. density = 126.000003017090 Total iterative time = 449.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000017 0.000054 -0.000024 2 N -2.149397 -4.992092 -0.787143 -0.000028 -0.000068 -0.000006 3 O -4.318173 -5.037181 -1.691397 0.000036 0.000022 0.000022 4 C -0.976632 -2.582132 -0.492898 0.000065 0.000017 -0.000041 5 C -2.382761 -0.286541 -1.402385 -0.000031 0.000002 0.000061 6 H -4.358712 -0.437584 -0.851683 -0.000008 -0.000000 0.000024 7 C -2.306615 -0.067967 -4.320703 0.000026 0.000027 -0.000053 8 C -1.287626 2.039076 -0.151369 -0.000188 0.000644 0.000145 9 C 1.196239 2.150710 0.835920 0.000304 0.000049 0.000139 10 C 2.610044 -0.140839 0.956826 -0.000070 0.000087 -0.000014 11 C 1.387844 -2.464695 0.486271 -0.000046 -0.000028 0.000051 12 N 5.182639 -0.226724 1.759668 0.000072 0.000049 0.000014 13 O 6.409554 1.754080 1.916721 -0.000041 -0.000048 -0.000006 14 O 6.121157 -2.333555 2.231747 -0.000020 0.000006 -0.000011 15 O 2.117242 4.277234 1.736695 -0.000113 -0.000260 -0.000079 16 N -2.813253 4.151979 -0.093663 0.000525 0.002688 0.000785 17 O -1.978029 6.237117 0.831803 -0.000569 -0.003593 -0.001191 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 17 xyz: 3(+) wall time: 85085.3 date: Sat Oct 16 05:44:10 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94391E-07 Largest S eigenvalue : 5.55378E-06 Time after variat. SCF: 85096.1 Time prior to 1st pass: 85096.3 Total DFT energy = -961.313359574259 One electron energy = -3851.713928897592 Coulomb energy = 1742.869513441350 Exchange-Corr. energy = -121.238095322474 Nuclear repulsion energy = 1268.769151204457 Numeric. integr. density = 126.000001969224 Total iterative time = 269.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000001 0.000008 -0.000014 2 N -2.149397 -4.992092 -0.787143 -0.000057 -0.000021 -0.000014 3 O -4.318173 -5.037181 -1.691397 0.000053 0.000018 0.000030 4 C -0.976632 -2.582132 -0.492898 0.000011 -0.000000 -0.000050 5 C -2.382761 -0.286541 -1.402385 -0.000031 -0.000013 0.000074 6 H -4.358712 -0.437584 -0.851683 0.000018 -0.000013 0.000010 7 C -2.306615 -0.067967 -4.320703 0.000012 0.000007 -0.000046 8 C -1.287626 2.039076 -0.151369 0.000091 -0.000253 0.000114 9 C 1.196239 2.150710 0.835920 -0.000150 -0.000091 -0.000114 10 C 2.610044 -0.140839 0.956826 0.000060 -0.000011 0.000026 11 C 1.387844 -2.464695 0.486271 -0.000021 -0.000013 0.000061 12 N 5.182639 -0.226724 1.759668 -0.000052 0.000010 -0.000026 13 O 6.409554 1.754080 1.916721 0.000018 0.000022 0.000009 14 O 6.121157 -2.333555 2.231747 0.000024 -0.000027 0.000006 15 O 2.117242 4.277234 1.736695 -0.000129 0.000222 0.000125 16 N -2.813253 4.151979 -0.093663 -0.000471 -0.000648 -0.001096 17 O -1.978029 6.247117 0.841803 0.000739 0.001193 0.000983 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 17 xyz: 3(-) wall time: 85608.0 date: Sat Oct 16 05:52:52 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94385E-07 Largest S eigenvalue : 5.55159E-06 Time after variat. SCF: 85618.9 Time prior to 1st pass: 85619.0 Total DFT energy = -961.313359499566 One electron energy = -3851.945258347826 Coulomb energy = 1742.982517292164 Exchange-Corr. energy = -121.240741008778 Nuclear repulsion energy = 1268.890122564873 Numeric. integr. density = 126.000002420278 Total iterative time = 270.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000009 0.000014 -0.000014 2 N -2.149397 -4.992092 -0.787143 0.000002 -0.000003 -0.000008 3 O -4.318173 -5.037181 -1.691397 0.000005 0.000005 0.000012 4 C -0.976632 -2.582132 -0.492898 0.000042 0.000001 -0.000047 5 C -2.382761 -0.286541 -1.402385 0.000036 0.000045 -0.000004 6 H -4.358712 -0.437584 -0.851683 -0.000027 0.000008 0.000028 7 C -2.306615 -0.067967 -4.320703 0.000017 -0.000007 -0.000054 8 C -1.287626 2.039076 -0.151369 -0.000175 0.000270 -0.000153 9 C 1.196239 2.150710 0.835920 0.000204 0.000113 0.000126 10 C 2.610044 -0.140839 0.956826 -0.000025 0.000009 -0.000002 11 C 1.387844 -2.464695 0.486271 -0.000010 0.000010 0.000068 12 N 5.182639 -0.226724 1.759668 0.000008 0.000075 -0.000006 13 O 6.409554 1.754080 1.916721 -0.000027 -0.000050 -0.000004 14 O 6.121157 -2.333555 2.231747 0.000004 -0.000017 -0.000003 15 O 2.117242 4.277234 1.736695 0.000157 -0.000303 -0.000105 16 N -2.813253 4.151979 -0.093663 0.000517 0.000579 0.001084 17 O -1.978029 6.247117 0.821803 -0.000735 -0.001166 -0.000998 18 O -5.000421 4.054900 -0.943448 0.000000 0.000000 0.000000 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 18 xyz: 1(+) wall time: 86152.7 date: Sat Oct 16 06:01:57 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94302E-07 Largest S eigenvalue : 5.55025E-06 Time after variat. SCF: 86163.6 Time prior to 1st pass: 86163.7 Total DFT energy = -961.313339594945 One electron energy = -3852.257966931003 Coulomb energy = 1743.144273816261 Exchange-Corr. energy = -121.243594065545 Nuclear repulsion energy = 1269.043947585341 Numeric. integr. density = 126.000001183254 Total iterative time = 458.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000011 0.000051 -0.000020 2 N -2.149397 -4.992092 -0.787143 -0.000081 -0.000100 -0.000030 3 O -4.318173 -5.037181 -1.691397 0.000085 0.000023 0.000044 4 C -0.976632 -2.582132 -0.492898 0.000104 0.000041 -0.000041 5 C -2.382761 -0.286541 -1.402385 -0.000008 -0.000039 0.000055 6 H -4.358712 -0.437584 -0.851683 0.000009 0.000039 0.000021 7 C -2.306615 -0.067967 -4.320703 0.000030 0.000018 -0.000055 8 C -1.287626 2.039076 -0.151369 -0.000866 0.000342 -0.000321 9 C 1.196239 2.150710 0.835920 0.000261 -0.000009 0.000072 10 C 2.610044 -0.140839 0.956826 -0.000064 0.000111 -0.000002 11 C 1.387844 -2.464695 0.486271 -0.000104 -0.000077 0.000026 12 N 5.182639 -0.226724 1.759668 0.000046 0.000019 0.000016 13 O 6.409554 1.754080 1.916721 -0.000020 -0.000014 -0.000001 14 O 6.121157 -2.333555 2.231747 -0.000022 0.000015 -0.000015 15 O 2.117242 4.277234 1.736695 -0.000040 -0.000040 -0.000015 16 N -2.813253 4.151979 -0.093663 -0.003971 -0.000063 -0.001209 17 O -1.978029 6.247117 0.831803 -0.000362 -0.000393 -0.000350 18 O -4.990421 4.054900 -0.943448 0.005034 0.000069 0.001802 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 18 xyz: 1(-) wall time: 86872.2 date: Sat Oct 16 06:13:57 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94474E-07 Largest S eigenvalue : 5.55499E-06 Time after variat. SCF: 86883.7 Time prior to 1st pass: 86883.8 Total DFT energy = -961.313340230223 One electron energy = -3851.403793592948 Coulomb energy = 1742.709072982599 Exchange-Corr. energy = -121.235283653880 Nuclear repulsion energy = 1268.616664034006 Numeric. integr. density = 126.000003012003 Total iterative time = 454.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000007 -0.000011 -0.000014 2 N -2.149397 -4.992092 -0.787143 0.000056 0.000054 0.000025 3 O -4.318173 -5.037181 -1.691397 -0.000046 -0.000002 -0.000009 4 C -0.976632 -2.582132 -0.492898 -0.000047 -0.000042 -0.000055 5 C -2.382761 -0.286541 -1.402385 0.000015 0.000068 0.000013 6 H -4.358712 -0.437584 -0.851683 -0.000020 -0.000043 0.000018 7 C -2.306615 -0.067967 -4.320703 -0.000002 -0.000017 -0.000046 8 C -1.287626 2.039076 -0.151369 0.000773 -0.000322 0.000279 9 C 1.196239 2.150710 0.835920 -0.000204 0.000027 -0.000060 10 C 2.610044 -0.140839 0.956826 0.000099 -0.000112 0.000026 11 C 1.387844 -2.464695 0.486271 0.000073 0.000071 0.000104 12 N 5.182639 -0.226724 1.759668 -0.000090 0.000038 -0.000047 13 O 6.409554 1.754080 1.916721 0.000020 -0.000002 0.000008 14 O 6.121157 -2.333555 2.231747 0.000042 -0.000045 0.000014 15 O 2.117242 4.277234 1.736695 0.000068 -0.000038 0.000034 16 N -2.813253 4.151979 -0.093663 0.003849 -0.000021 0.001126 17 O -1.978029 6.247117 0.831803 0.000375 0.000430 0.000330 18 O -5.010421 4.054900 -0.943448 -0.004888 -0.000064 -0.001704 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 18 xyz: 2(+) wall time: 87583.4 date: Sat Oct 16 06:25:48 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94368E-07 Largest S eigenvalue : 5.55156E-06 Time after variat. SCF: 87594.2 Time prior to 1st pass: 87594.4 Total DFT energy = -961.313358304641 One electron energy = -3851.708671758457 Coulomb energy = 1742.864182400175 Exchange-Corr. energy = -121.239468733185 Nuclear repulsion energy = 1268.770599786825 Numeric. integr. density = 126.000001511544 Total iterative time = 453.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000009 0.000015 -0.000016 2 N -2.149397 -4.992092 -0.787143 -0.000006 -0.000019 -0.000001 3 O -4.318173 -5.037181 -1.691397 0.000014 0.000006 0.000014 4 C -0.976632 -2.582132 -0.492898 0.000046 0.000013 -0.000060 5 C -2.382761 -0.286541 -1.402385 0.000033 -0.000028 0.000081 6 H -4.358712 -0.437584 -0.851683 0.000024 -0.000010 0.000021 7 C -2.306615 -0.067967 -4.320703 0.000011 0.000010 -0.000054 8 C -1.287626 2.039076 -0.151369 0.000352 0.000078 0.000079 9 C 1.196239 2.150710 0.835920 -0.000002 -0.000086 -0.000055 10 C 2.610044 -0.140839 0.956826 0.000040 -0.000006 0.000025 11 C 1.387844 -2.464695 0.486271 -0.000008 -0.000010 0.000067 12 N 5.182639 -0.226724 1.759668 -0.000036 0.000024 -0.000016 13 O 6.409554 1.754080 1.916721 0.000003 -0.000003 0.000004 14 O 6.121157 -2.333555 2.231747 0.000020 -0.000020 0.000001 15 O 2.117242 4.277234 1.736695 -0.000031 0.000073 0.000028 16 N -2.813253 4.151979 -0.093663 0.000158 -0.001236 -0.000076 17 O -1.978029 6.247117 0.831803 -0.000725 0.000032 -0.000332 18 O -5.000421 4.064900 -0.943448 0.000050 0.001230 0.000288 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 18 xyz: 2(-) wall time: 88298.0 date: Sat Oct 16 06:37:42 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94410E-07 Largest S eigenvalue : 5.55381E-06 Time after variat. SCF: 88308.9 Time prior to 1st pass: 88309.1 Total DFT energy = -961.313358882497 One electron energy = -3851.950853913537 Coulomb energy = 1742.988068528266 Exchange-Corr. energy = -121.239348617030 Nuclear repulsion energy = 1268.888775119804 Numeric. integr. density = 126.000002582280 Total iterative time = 452.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000009 0.000026 -0.000019 2 N -2.149397 -4.992092 -0.787143 -0.000017 -0.000026 -0.000004 3 O -4.318173 -5.037181 -1.691397 0.000025 0.000015 0.000020 4 C -0.976632 -2.582132 -0.492898 0.000011 -0.000014 -0.000036 5 C -2.382761 -0.286541 -1.402385 -0.000026 0.000059 -0.000014 6 H -4.358712 -0.437584 -0.851683 -0.000037 0.000006 0.000018 7 C -2.306615 -0.067967 -4.320703 0.000018 -0.000010 -0.000048 8 C -1.287626 2.039076 -0.151369 -0.000431 -0.000065 -0.000115 9 C 1.196239 2.150710 0.835920 0.000055 0.000105 0.000066 10 C 2.610044 -0.140839 0.956826 -0.000004 0.000004 -0.000000 11 C 1.387844 -2.464695 0.486271 -0.000022 0.000005 0.000063 12 N 5.182639 -0.226724 1.759668 -0.000009 0.000032 -0.000015 13 O 6.409554 1.754080 1.916721 -0.000004 -0.000012 0.000003 14 O 6.121157 -2.333555 2.231747 0.000001 -0.000011 -0.000002 15 O 2.117242 4.277234 1.736695 0.000060 -0.000151 -0.000008 16 N -2.813253 4.151979 -0.093663 -0.000111 0.001159 0.000068 17 O -1.978029 6.247117 0.831803 0.000737 0.000009 0.000313 18 O -5.000421 4.044900 -0.943448 -0.000081 -0.001232 -0.000270 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 18 xyz: 3(+) wall time: 89010.5 date: Sat Oct 16 06:49:35 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94408E-07 Largest S eigenvalue : 5.56481E-06 Time after variat. SCF: 89021.3 Time prior to 1st pass: 89021.5 Total DFT energy = -961.313358772642 One electron energy = -3851.936929951617 Coulomb energy = 1742.977703300460 Exchange-Corr. energy = -121.240890039154 Nuclear repulsion energy = 1268.886757917669 Numeric. integr. density = 126.000001237494 Total iterative time = 279.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000001 0.000003 -0.000011 2 N -2.149397 -4.992092 -0.787143 -0.000057 -0.000019 -0.000027 3 O -4.318173 -5.037181 -1.691397 0.000052 0.000015 0.000033 4 C -0.976632 -2.582132 -0.492898 0.000059 0.000025 -0.000042 5 C -2.382761 -0.286541 -1.402385 0.000020 0.000014 0.000030 6 H -4.358712 -0.437584 -0.851683 0.000016 0.000011 0.000012 7 C -2.306615 -0.067967 -4.320703 0.000016 0.000019 -0.000072 8 C -1.287626 2.039076 -0.151369 -0.000337 0.000118 0.000105 9 C 1.196239 2.150710 0.835920 0.000065 -0.000047 0.000104 10 C 2.610044 -0.140839 0.956826 -0.000003 0.000050 -0.000008 11 C 1.387844 -2.464695 0.486271 -0.000054 -0.000026 0.000052 12 N 5.182639 -0.226724 1.759668 -0.000010 0.000036 -0.000026 13 O 6.409554 1.754080 1.916721 -0.000009 -0.000013 0.000004 14 O 6.121157 -2.333555 2.231747 0.000005 -0.000013 0.000003 15 O 2.117242 4.277234 1.736695 -0.000018 -0.000006 -0.000015 16 N -2.813253 4.151979 -0.093663 -0.001123 -0.000252 -0.001300 17 O -1.978029 6.247117 0.831803 -0.000433 -0.000155 -0.000013 18 O -5.000421 4.054900 -0.933448 0.001793 0.000285 0.001114 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 18 xyz: 3(-) wall time: 89541.8 date: Sat Oct 16 06:58:26 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94367E-07 Largest S eigenvalue : 5.54064E-06 Time after variat. SCF: 89552.6 Time prior to 1st pass: 89552.8 Total DFT energy = -961.313359235995 One electron energy = -3851.722270233774 Coulomb energy = 1742.874325059967 Exchange-Corr. energy = -121.237945909018 Nuclear repulsion energy = 1268.772531846830 Numeric. integr. density = 126.000003138007 Total iterative time = 276.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000005 0.000012 -0.000015 2 N -2.149397 -4.992092 -0.787143 -0.000009 -0.000000 -0.000000 3 O -4.318173 -5.037181 -1.691397 0.000011 0.000009 0.000012 4 C -0.976632 -2.582132 -0.492898 -0.000006 -0.000024 -0.000054 5 C -2.382761 -0.286541 -1.402385 -0.000015 0.000017 0.000039 6 H -4.358712 -0.437584 -0.851683 -0.000025 -0.000016 0.000027 7 C -2.306615 -0.067967 -4.320703 0.000012 -0.000020 -0.000029 8 C -1.287626 2.039076 -0.151369 0.000257 -0.000103 -0.000140 9 C 1.196239 2.150710 0.835920 -0.000011 0.000070 -0.000091 10 C 2.610044 -0.140839 0.956826 0.000038 -0.000054 0.000031 11 C 1.387844 -2.464695 0.486271 0.000023 0.000024 0.000077 12 N 5.182639 -0.226724 1.759668 -0.000034 0.000058 -0.000006 13 O 6.409554 1.754080 1.916721 -0.000002 -0.000018 0.000000 14 O 6.121157 -2.333555 2.231747 0.000024 -0.000036 -0.000000 15 O 2.117242 4.277234 1.736695 0.000044 -0.000075 0.000033 16 N -2.813253 4.151979 -0.093663 0.001152 0.000175 0.001292 17 O -1.978029 6.247117 0.831803 0.000445 0.000192 -0.000003 18 O -5.000421 4.054900 -0.953448 -0.001802 -0.000288 -0.001104 19 H -3.180783 -1.722153 -5.175964 0.000000 0.000000 0.000000 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 19 xyz: 1(+) wall time: 90104.4 date: Sat Oct 16 07:07:49 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94639E-07 Largest S eigenvalue : 5.56029E-06 Time after variat. SCF: 90116.0 Time prior to 1st pass: 90116.1 Total DFT energy = -961.313359688758 One electron energy = -3851.851303312574 Coulomb energy = 1742.936321139510 Exchange-Corr. energy = -121.240163713587 Nuclear repulsion energy = 1268.841786197892 Numeric. integr. density = 126.000002201773 Total iterative time = 272.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000020 0.000034 -0.000024 2 N -2.149397 -4.992092 -0.787143 0.000011 -0.000020 0.000003 3 O -4.318173 -5.037181 -1.691397 0.000013 0.000003 0.000024 4 C -0.976632 -2.582132 -0.492898 0.000025 -0.000006 -0.000050 5 C -2.382761 -0.286541 -1.402385 0.000006 0.000032 0.000039 6 H -4.358712 -0.437584 -0.851683 -0.000000 0.000002 0.000018 7 C -2.306615 -0.067967 -4.320703 -0.000950 -0.000912 -0.000513 8 C -1.287626 2.039076 -0.151369 -0.000034 -0.000002 -0.000024 9 C 1.196239 2.150710 0.835920 0.000032 0.000009 0.000010 10 C 2.610044 -0.140839 0.956826 0.000016 0.000001 0.000012 11 C 1.387844 -2.464695 0.486271 -0.000027 -0.000005 0.000062 12 N 5.182639 -0.226724 1.759668 -0.000028 0.000041 -0.000018 13 O 6.409554 1.754080 1.916721 -0.000002 -0.000012 0.000003 14 O 6.121157 -2.333555 2.231747 0.000014 -0.000022 0.000001 15 O 2.117242 4.277234 1.736695 0.000013 -0.000040 0.000009 16 N -2.813253 4.151979 -0.093663 0.000018 -0.000055 -0.000013 17 O -1.978029 6.247117 0.831803 0.000008 0.000033 -0.000005 18 O -5.000421 4.054900 -0.943448 -0.000014 0.000000 0.000013 19 H -3.170783 -1.722153 -5.175964 0.000994 0.001013 0.000517 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 19 xyz: 1(-) wall time: 90634.5 date: Sat Oct 16 07:16:39 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94138E-07 Largest S eigenvalue : 5.54504E-06 Time after variat. SCF: 90645.3 Time prior to 1st pass: 90645.5 Total DFT energy = -961.313359546841 One electron energy = -3851.808789249309 Coulomb energy = 1742.916175398194 Exchange-Corr. energy = -121.238661934776 Nuclear repulsion energy = 1268.817916239050 Numeric. integr. density = 126.000002238064 Total iterative time = 271.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000014 -0.000016 -0.000003 2 N -2.149397 -4.992092 -0.787143 -0.000071 0.000001 -0.000028 3 O -4.318173 -5.037181 -1.691397 0.000049 0.000020 0.000021 4 C -0.976632 -2.582132 -0.492898 0.000027 0.000006 -0.000045 5 C -2.382761 -0.286541 -1.402385 -0.000001 -0.000002 0.000025 6 H -4.358712 -0.437584 -0.851683 -0.000008 -0.000006 0.000022 7 C -2.306615 -0.067967 -4.320703 0.000984 0.000900 0.000406 8 C -1.287626 2.039076 -0.151369 -0.000049 0.000016 -0.000013 9 C 1.196239 2.150710 0.835920 0.000023 0.000016 0.000004 10 C 2.610044 -0.140839 0.956826 0.000018 -0.000004 0.000012 11 C 1.387844 -2.464695 0.486271 -0.000005 0.000000 0.000066 12 N 5.182639 -0.226724 1.759668 -0.000017 0.000052 -0.000015 13 O 6.409554 1.754080 1.916721 -0.000008 -0.000018 0.000002 14 O 6.121157 -2.333555 2.231747 0.000016 -0.000027 0.000002 15 O 2.117242 4.277234 1.736695 0.000014 -0.000041 0.000010 16 N -2.813253 4.151979 -0.093663 0.000017 -0.000027 -0.000003 17 O -1.978029 6.247117 0.831803 0.000007 0.000010 -0.000010 18 O -5.000421 4.054900 -0.943448 -0.000006 -0.000005 0.000009 19 H -3.190783 -1.722153 -5.175964 -0.001014 -0.000996 -0.000496 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 19 xyz: 2(+) wall time: 91175.9 date: Sat Oct 16 07:25:40 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94347E-07 Largest S eigenvalue : 5.55570E-06 Time after variat. SCF: 91186.8 Time prior to 1st pass: 91187.0 Total DFT energy = -961.313352459042 One electron energy = -3851.854875743494 Coulomb energy = 1742.938658109086 Exchange-Corr. energy = -121.240836664224 Nuclear repulsion energy = 1268.843701839589 Numeric. integr. density = 126.000002217067 Total iterative time = 271.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000020 0.000034 -0.000025 2 N -2.149397 -4.992092 -0.787143 0.000032 -0.000018 0.000021 3 O -4.318173 -5.037181 -1.691397 -0.000006 -0.000008 0.000020 4 C -0.976632 -2.582132 -0.492898 0.000027 0.000003 -0.000054 5 C -2.382761 -0.286541 -1.402385 0.000028 0.000041 0.000044 6 H -4.358712 -0.437584 -0.851683 -0.000005 -0.000001 0.000015 7 C -2.306615 -0.067967 -4.320703 -0.000903 -0.002230 -0.000945 8 C -1.287626 2.039076 -0.151369 -0.000042 0.000008 -0.000019 9 C 1.196239 2.150710 0.835920 0.000035 0.000005 0.000011 10 C 2.610044 -0.140839 0.956826 0.000010 -0.000002 0.000011 11 C 1.387844 -2.464695 0.486271 -0.000018 0.000002 0.000065 12 N 5.182639 -0.226724 1.759668 -0.000023 0.000052 -0.000017 13 O 6.409554 1.754080 1.916721 -0.000009 -0.000021 0.000001 14 O 6.121157 -2.333555 2.231747 0.000014 -0.000023 0.000001 15 O 2.117242 4.277234 1.736695 0.000011 -0.000042 0.000007 16 N -2.813253 4.151979 -0.093663 0.000033 -0.000062 -0.000007 17 O -1.978029 6.247117 0.831803 0.000006 0.000036 -0.000004 18 O -5.000421 4.054900 -0.943448 -0.000022 0.000002 0.000004 19 H -3.180783 -1.712153 -5.175964 0.001013 0.002407 0.000978 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 19 xyz: 2(-) wall time: 91697.1 date: Sat Oct 16 07:34:21 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94430E-07 Largest S eigenvalue : 5.54961E-06 Time after variat. SCF: 91708.0 Time prior to 1st pass: 91708.2 Total DFT energy = -961.313352572574 One electron energy = -3851.805418059553 Coulomb energy = 1742.913946051498 Exchange-Corr. energy = -121.237999656188 Nuclear repulsion energy = 1268.816119091668 Numeric. integr. density = 126.000002292406 Total iterative time = 273.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000016 -0.000019 -0.000001 2 N -2.149397 -4.992092 -0.787143 -0.000095 0.000001 -0.000047 3 O -4.318173 -5.037181 -1.691397 0.000069 0.000032 0.000024 4 C -0.976632 -2.582132 -0.492898 0.000025 -0.000003 -0.000041 5 C -2.382761 -0.286541 -1.402385 -0.000023 -0.000010 0.000021 6 H -4.358712 -0.437584 -0.851683 -0.000002 -0.000003 0.000024 7 C -2.306615 -0.067967 -4.320703 0.000897 0.002185 0.000812 8 C -1.287626 2.039076 -0.151369 -0.000039 0.000007 -0.000017 9 C 1.196239 2.150710 0.835920 0.000020 0.000019 0.000002 10 C 2.610044 -0.140839 0.956826 0.000024 -0.000002 0.000013 11 C 1.387844 -2.464695 0.486271 -0.000013 -0.000005 0.000064 12 N 5.182639 -0.226724 1.759668 -0.000022 0.000043 -0.000016 13 O 6.409554 1.754080 1.916721 -0.000001 -0.000010 0.000003 14 O 6.121157 -2.333555 2.231747 0.000017 -0.000027 0.000003 15 O 2.117242 4.277234 1.736695 0.000015 -0.000039 0.000011 16 N -2.813253 4.151979 -0.093663 0.000001 -0.000020 -0.000009 17 O -1.978029 6.247117 0.831803 0.000009 0.000007 -0.000013 18 O -5.000421 4.054900 -0.943448 0.000003 -0.000008 0.000018 19 H -3.180783 -1.732153 -5.175964 -0.000997 -0.002358 -0.000931 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 19 xyz: 3(+) wall time: 92215.8 date: Sat Oct 16 07:43:00 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94274E-07 Largest S eigenvalue : 5.54479E-06 Time after variat. SCF: 92227.0 Time prior to 1st pass: 92227.1 Total DFT energy = -961.313359569332 One electron energy = -3851.874536004042 Coulomb energy = 1742.947908674312 Exchange-Corr. energy = -121.240094941417 Nuclear repulsion energy = 1268.853362701816 Numeric. integr. density = 126.000003041775 Total iterative time = 270.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000018 -0.000009 -0.000006 2 N -2.149397 -4.992092 -0.787143 -0.000128 -0.000001 -0.000058 3 O -4.318173 -5.037181 -1.691397 0.000097 0.000021 0.000058 4 C -0.976632 -2.582132 -0.492898 0.000035 -0.000001 -0.000026 5 C -2.382761 -0.286541 -1.402385 -0.000136 -0.000249 -0.000096 6 H -4.358712 -0.437584 -0.851683 0.000006 -0.000004 0.000032 7 C -2.306615 -0.067967 -4.320703 -0.000442 -0.000856 -0.000939 8 C -1.287626 2.039076 -0.151369 -0.000046 0.000007 -0.000087 9 C 1.196239 2.150710 0.835920 0.000045 -0.000005 -0.000000 10 C 2.610044 -0.140839 0.956826 0.000022 0.000022 0.000018 11 C 1.387844 -2.464695 0.486271 -0.000045 -0.000022 0.000051 12 N 5.182639 -0.226724 1.759668 -0.000029 0.000034 -0.000017 13 O 6.409554 1.754080 1.916721 0.000008 0.000001 0.000005 14 O 6.121157 -2.333555 2.231747 0.000018 -0.000027 0.000003 15 O 2.117242 4.277234 1.736695 0.000013 -0.000036 0.000013 16 N -2.813253 4.151979 -0.093663 -0.000025 -0.000023 -0.000025 17 O -1.978029 6.247117 0.831803 0.000006 0.000011 -0.000005 18 O -5.000421 4.054900 -0.943448 0.000017 -0.000004 0.000021 19 H -3.180783 -1.722153 -5.165964 0.000502 0.000962 0.000992 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 19 xyz: 3(-) wall time: 92746.7 date: Sat Oct 16 07:51:51 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94503E-07 Largest S eigenvalue : 5.56051E-06 Time after variat. SCF: 92757.5 Time prior to 1st pass: 92757.7 Total DFT energy = -961.313359747179 One electron energy = -3851.785693694665 Coulomb energy = 1742.904677685335 Exchange-Corr. energy = -121.238733945876 Nuclear repulsion energy = 1268.806390208028 Numeric. integr. density = 126.000001439912 Total iterative time = 277.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000026 0.000029 -0.000022 2 N -2.149397 -4.992092 -0.787143 0.000079 -0.000024 0.000040 3 O -4.318173 -5.037181 -1.691397 -0.000047 0.000001 -0.000019 4 C -0.976632 -2.582132 -0.492898 0.000021 -0.000000 -0.000067 5 C -2.382761 -0.286541 -1.402385 0.000140 0.000279 0.000167 6 H -4.358712 -0.437584 -0.851683 -0.000018 -0.000001 0.000008 7 C -2.306615 -0.067967 -4.320703 0.000466 0.000848 0.000843 8 C -1.287626 2.039076 -0.151369 -0.000033 0.000011 0.000051 9 C 1.196239 2.150710 0.835920 0.000011 0.000028 0.000014 10 C 2.610044 -0.140839 0.956826 0.000011 -0.000027 0.000005 11 C 1.387844 -2.464695 0.486271 0.000019 0.000021 0.000081 12 N 5.182639 -0.226724 1.759668 -0.000012 0.000058 -0.000015 13 O 6.409554 1.754080 1.916721 -0.000020 -0.000033 -0.000002 14 O 6.121157 -2.333555 2.231747 0.000009 -0.000018 -0.000001 15 O 2.117242 4.277234 1.736695 0.000011 -0.000047 0.000005 16 N -2.813253 4.151979 -0.093663 0.000062 -0.000056 0.000012 17 O -1.978029 6.247117 0.831803 0.000008 0.000028 -0.000012 18 O -5.000421 4.054900 -0.943448 -0.000038 -0.000000 -0.000001 19 H -3.180783 -1.722153 -5.185964 -0.000519 -0.000954 -0.000988 20 H -0.357999 0.071218 -4.978103 0.000000 0.000000 0.000000 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 20 xyz: 1(+) wall time: 93289.2 date: Sat Oct 16 08:00:54 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94467E-07 Largest S eigenvalue : 5.55228E-06 Time after variat. SCF: 93299.8 Time prior to 1st pass: 93299.9 Total DFT energy = -961.313349313161 One electron energy = -3851.800492045407 Coulomb energy = 1742.911982987764 Exchange-Corr. energy = -121.237800008292 Nuclear repulsion energy = 1268.812959752775 Numeric. integr. density = 126.000002831820 Total iterative time = 274.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000000 0.000007 -0.000013 2 N -2.149397 -4.992092 -0.787143 -0.000023 -0.000022 -0.000003 3 O -4.318173 -5.037181 -1.691397 0.000011 0.000007 0.000016 4 C -0.976632 -2.582132 -0.492898 0.000045 0.000001 -0.000052 5 C -2.382761 -0.286541 -1.402385 -0.000011 0.000017 0.000041 6 H -4.358712 -0.437584 -0.851683 -0.000005 -0.000002 0.000022 7 C -2.306615 -0.067967 -4.320703 -0.002761 -0.000158 0.000671 8 C -1.287626 2.039076 -0.151369 -0.000022 0.000013 -0.000020 9 C 1.196239 2.150710 0.835920 0.000041 0.000018 0.000016 10 C 2.610044 -0.140839 0.956826 0.000020 -0.000010 0.000008 11 C 1.387844 -2.464695 0.486271 0.000005 0.000004 0.000074 12 N 5.182639 -0.226724 1.759668 -0.000011 0.000054 -0.000014 13 O 6.409554 1.754080 1.916721 -0.000016 -0.000028 -0.000000 14 O 6.121157 -2.333555 2.231747 0.000009 -0.000017 -0.000001 15 O 2.117242 4.277234 1.736695 0.000010 -0.000046 0.000007 16 N -2.813253 4.151979 -0.093663 0.000002 -0.000014 -0.000001 17 O -1.978029 6.247117 0.831803 0.000010 0.000011 -0.000011 18 O -5.000421 4.054900 -0.943448 -0.000006 -0.000005 0.000014 19 H -3.180783 -1.722153 -5.175964 -0.000135 -0.000007 0.000037 20 H -0.347999 0.071218 -4.978103 0.003013 0.000178 -0.000804 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 20 xyz: 1(-) wall time: 93826.7 date: Sat Oct 16 08:09:51 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94313E-07 Largest S eigenvalue : 5.55295E-06 Time after variat. SCF: 93837.6 Time prior to 1st pass: 93837.7 Total DFT energy = -961.313348872403 One electron energy = -3851.859849885865 Coulomb energy = 1742.940644469725 Exchange-Corr. energy = -121.241044109594 Nuclear repulsion energy = 1268.846900653331 Numeric. integr. density = 126.000001603597 Total iterative time = 270.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000003 0.000006 -0.000011 2 N -2.149397 -4.992092 -0.787143 -0.000048 0.000005 -0.000027 3 O -4.318173 -5.037181 -1.691397 0.000055 0.000018 0.000030 4 C -0.976632 -2.582132 -0.492898 0.000008 -0.000001 -0.000044 5 C -2.382761 -0.286541 -1.402385 0.000013 0.000014 0.000031 6 H -4.358712 -0.437584 -0.851683 -0.000004 -0.000002 0.000018 7 C -2.306615 -0.067967 -4.320703 0.002873 0.000165 -0.000809 8 C -1.287626 2.039076 -0.151369 -0.000060 0.000003 -0.000016 9 C 1.196239 2.150710 0.835920 0.000015 0.000008 -0.000002 10 C 2.610044 -0.140839 0.956826 0.000014 0.000007 0.000016 11 C 1.387844 -2.464695 0.486271 -0.000035 -0.000007 0.000055 12 N 5.182639 -0.226724 1.759668 -0.000033 0.000043 -0.000018 13 O 6.409554 1.754080 1.916721 0.000005 -0.000004 0.000004 14 O 6.121157 -2.333555 2.231747 0.000022 -0.000033 0.000004 15 O 2.117242 4.277234 1.736695 0.000016 -0.000036 0.000011 16 N -2.813253 4.151979 -0.093663 0.000031 -0.000064 -0.000013 17 O -1.978029 6.247117 0.831803 0.000004 0.000029 -0.000006 18 O -5.000421 4.054900 -0.943448 -0.000011 -0.000001 0.000008 19 H -3.180783 -1.722153 -5.175964 0.000118 0.000010 -0.000024 20 H -0.367999 0.071218 -4.978103 -0.003107 -0.000186 0.000856 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 20 xyz: 2(+) wall time: 94339.6 date: Sat Oct 16 08:18:24 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94348E-07 Largest S eigenvalue : 5.55409E-06 Time after variat. SCF: 94350.5 Time prior to 1st pass: 94350.6 Total DFT energy = -961.313362360338 One electron energy = -3851.826552852418 Coulomb energy = 1742.924608621992 Exchange-Corr. energy = -121.239304605799 Nuclear repulsion energy = 1268.827886475887 Numeric. integr. density = 126.000002252748 Total iterative time = 271.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000000 0.000009 -0.000013 2 N -2.149397 -4.992092 -0.787143 -0.000039 -0.000019 -0.000013 3 O -4.318173 -5.037181 -1.691397 0.000032 0.000008 0.000028 4 C -0.976632 -2.582132 -0.492898 0.000017 0.000006 -0.000049 5 C -2.382761 -0.286541 -1.402385 -0.000021 -0.000000 0.000043 6 H -4.358712 -0.437584 -0.851683 -0.000005 0.000002 0.000025 7 C -2.306615 -0.067967 -4.320703 -0.000152 -0.000498 0.000000 8 C -1.287626 2.039076 -0.151369 -0.000035 0.000013 -0.000020 9 C 1.196239 2.150710 0.835920 0.000027 0.000015 0.000005 10 C 2.610044 -0.140839 0.956826 0.000018 -0.000003 0.000012 11 C 1.387844 -2.464695 0.486271 -0.000011 0.000000 0.000066 12 N 5.182639 -0.226724 1.759668 -0.000020 0.000051 -0.000016 13 O 6.409554 1.754080 1.916721 -0.000008 -0.000018 0.000002 14 O 6.121157 -2.333555 2.231747 0.000015 -0.000026 0.000002 15 O 2.117242 4.277234 1.736695 0.000013 -0.000042 0.000010 16 N -2.813253 4.151979 -0.093663 0.000030 -0.000042 -0.000004 17 O -1.978029 6.247117 0.831803 0.000005 0.000019 -0.000009 18 O -5.000421 4.054900 -0.943448 -0.000015 -0.000006 0.000002 19 H -3.180783 -1.722153 -5.175964 -0.000256 0.000000 0.000099 20 H -0.357999 0.081218 -4.978103 0.000179 0.000479 -0.000054 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 20 xyz: 2(-) wall time: 94870.7 date: Sat Oct 16 08:27:15 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94433E-07 Largest S eigenvalue : 5.55111E-06 Time after variat. SCF: 94881.6 Time prior to 1st pass: 94881.7 Total DFT energy = -961.313362404737 One electron energy = -3851.833496923011 Coulomb energy = 1742.927865832916 Exchange-Corr. energy = -121.239519198738 Nuclear repulsion energy = 1268.831787884096 Numeric. integr. density = 126.000002203424 Total iterative time = 273.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000007 0.000012 -0.000014 2 N -2.149397 -4.992092 -0.787143 -0.000019 -0.000007 -0.000010 3 O -4.318173 -5.037181 -1.691397 0.000028 0.000016 0.000016 4 C -0.976632 -2.582132 -0.492898 0.000036 -0.000005 -0.000047 5 C -2.382761 -0.286541 -1.402385 0.000026 0.000029 0.000026 6 H -4.358712 -0.437584 -0.851683 -0.000004 -0.000006 0.000013 7 C -2.306615 -0.067967 -4.320703 0.000170 0.000496 -0.000098 8 C -1.287626 2.039076 -0.151369 -0.000048 0.000003 -0.000017 9 C 1.196239 2.150710 0.835920 0.000028 0.000006 0.000007 10 C 2.610044 -0.140839 0.956826 0.000017 0.000001 0.000012 11 C 1.387844 -2.464695 0.486271 -0.000021 -0.000006 0.000062 12 N 5.182639 -0.226724 1.759668 -0.000023 0.000032 -0.000016 13 O 6.409554 1.754080 1.916721 -0.000000 -0.000008 0.000003 14 O 6.121157 -2.333555 2.231747 0.000012 -0.000018 0.000000 15 O 2.117242 4.277234 1.736695 0.000015 -0.000037 0.000009 16 N -2.813253 4.151979 -0.093663 0.000004 -0.000037 -0.000011 17 O -1.978029 6.247117 0.831803 0.000009 0.000022 -0.000008 18 O -5.000421 4.054900 -0.943448 -0.000004 0.000001 0.000020 19 H -3.180783 -1.722153 -5.175964 0.000239 0.000003 -0.000086 20 H -0.357999 0.061218 -4.978103 -0.000182 -0.000477 0.000070 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 20 xyz: 3(+) wall time: 95395.2 date: Sat Oct 16 08:36:00 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94315E-07 Largest S eigenvalue : 5.55272E-06 Time after variat. SCF: 95406.1 Time prior to 1st pass: 95406.2 Total DFT energy = -961.313360620970 One electron energy = -3851.873383164645 Coulomb energy = 1742.946820699462 Exchange-Corr. energy = -121.240014977590 Nuclear repulsion energy = 1268.853216821803 Numeric. integr. density = 126.000002184000 Total iterative time = 270.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000001 0.000001 -0.000013 2 N -2.149397 -4.992092 -0.787143 -0.000025 0.000013 -0.000012 3 O -4.318173 -5.037181 -1.691397 0.000027 0.000009 0.000023 4 C -0.976632 -2.582132 -0.492898 0.000039 -0.000015 -0.000023 5 C -2.382761 -0.286541 -1.402385 0.000325 0.000043 -0.000107 6 H -4.358712 -0.437584 -0.851683 -0.000005 0.000004 -0.000048 7 C -2.306615 -0.067967 -4.320703 0.000742 0.000047 -0.000735 8 C -1.287626 2.039076 -0.151369 -0.000038 0.000024 0.000006 9 C 1.196239 2.150710 0.835920 0.000027 0.000002 0.000007 10 C 2.610044 -0.140839 0.956826 0.000009 -0.000001 0.000008 11 C 1.387844 -2.464695 0.486271 -0.000021 0.000008 0.000066 12 N 5.182639 -0.226724 1.759668 -0.000033 0.000048 -0.000020 13 O 6.409554 1.754080 1.916721 -0.000005 -0.000018 0.000002 14 O 6.121157 -2.333555 2.231747 0.000017 -0.000023 0.000002 15 O 2.117242 4.277234 1.736695 0.000007 -0.000044 0.000006 16 N -2.813253 4.151979 -0.093663 0.000053 -0.000075 -0.000002 17 O -1.978029 6.247117 0.831803 0.000004 0.000031 -0.000007 18 O -5.000421 4.054900 -0.943448 -0.000032 0.000003 0.000005 19 H -3.180783 -1.722153 -5.175964 -0.000138 0.000013 0.000048 20 H -0.357999 0.071218 -4.968103 -0.000836 -0.000063 0.000794 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 20 xyz: 3(-) wall time: 95926.5 date: Sat Oct 16 08:44:51 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94464E-07 Largest S eigenvalue : 5.55251E-06 Time after variat. SCF: 95937.4 Time prior to 1st pass: 95937.5 Total DFT energy = -961.313360847515 One electron energy = -3851.786777743983 Coulomb energy = 1742.905703975783 Exchange-Corr. energy = -121.238811774047 Nuclear repulsion energy = 1268.806524694732 Numeric. integr. density = 126.000002326772 Total iterative time = 270.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000003 0.000014 -0.000012 2 N -2.149397 -4.992092 -0.787143 -0.000043 -0.000032 -0.000016 3 O -4.318173 -5.037181 -1.691397 0.000038 0.000015 0.000022 4 C -0.976632 -2.582132 -0.492898 0.000013 0.000014 -0.000070 5 C -2.382761 -0.286541 -1.402385 -0.000320 -0.000012 0.000174 6 H -4.358712 -0.437584 -0.851683 -0.000002 -0.000008 0.000087 7 C -2.306615 -0.067967 -4.320703 -0.000712 -0.000047 0.000641 8 C -1.287626 2.039076 -0.151369 -0.000044 -0.000008 -0.000043 9 C 1.196239 2.150710 0.835920 0.000028 0.000023 0.000006 10 C 2.610044 -0.140839 0.956826 0.000026 -0.000002 0.000016 11 C 1.387844 -2.464695 0.486271 -0.000009 -0.000011 0.000063 12 N 5.182639 -0.226724 1.759668 -0.000010 0.000046 -0.000013 13 O 6.409554 1.754080 1.916721 -0.000006 -0.000013 0.000002 14 O 6.121157 -2.333555 2.231747 0.000014 -0.000026 0.000002 15 O 2.117242 4.277234 1.736695 0.000019 -0.000038 0.000012 16 N -2.813253 4.151979 -0.093663 -0.000020 -0.000004 -0.000012 17 O -1.978029 6.247117 0.831803 0.000010 0.000009 -0.000009 18 O -5.000421 4.054900 -0.943448 0.000015 -0.000009 0.000016 19 H -3.180783 -1.722153 -5.175964 0.000120 -0.000010 -0.000035 20 H -0.357999 0.071218 -4.988103 0.000824 0.000063 -0.000783 21 H -3.336313 1.606333 -4.928461 0.000000 0.000000 0.000000 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 21 xyz: 1(+) wall time: 96458.7 date: Sat Oct 16 08:53:43 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94636E-07 Largest S eigenvalue : 5.56105E-06 Time after variat. SCF: 96469.5 Time prior to 1st pass: 96469.6 Total DFT energy = -961.313358522987 One electron energy = -3851.853558963486 Coulomb energy = 1742.937316628581 Exchange-Corr. energy = -121.240320896240 Nuclear repulsion energy = 1268.843204708158 Numeric. integr. density = 126.000002201988 Total iterative time = 267.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000002 0.000001 -0.000012 2 N -2.149397 -4.992092 -0.787143 -0.000041 0.000002 -0.000019 3 O -4.318173 -5.037181 -1.691397 0.000034 0.000009 0.000027 4 C -0.976632 -2.582132 -0.492898 0.000032 0.000008 -0.000052 5 C -2.382761 -0.286541 -1.402385 0.000010 -0.000002 0.000039 6 H -4.358712 -0.437584 -0.851683 -0.000001 -0.000005 0.000016 7 C -2.306615 -0.067967 -4.320703 -0.001132 0.001086 -0.000435 8 C -1.287626 2.039076 -0.151369 -0.000049 0.000018 -0.000022 9 C 1.196239 2.150710 0.835920 0.000024 0.000015 0.000011 10 C 2.610044 -0.140839 0.956826 0.000013 -0.000001 0.000011 11 C 1.387844 -2.464695 0.486271 -0.000011 0.000004 0.000066 12 N 5.182639 -0.226724 1.759668 -0.000026 0.000056 -0.000018 13 O 6.409554 1.754080 1.916721 -0.000009 -0.000022 0.000001 14 O 6.121157 -2.333555 2.231747 0.000016 -0.000026 0.000002 15 O 2.117242 4.277234 1.736695 0.000003 -0.000048 0.000005 16 N -2.813253 4.151979 -0.093663 0.000087 -0.000060 0.000012 17 O -1.978029 6.247117 0.831803 -0.000004 0.000013 -0.000015 18 O -5.000421 4.054900 -0.943448 -0.000051 0.000008 0.000006 19 H -3.180783 -1.722153 -5.175964 0.000073 -0.000116 0.000062 20 H -0.357999 0.071218 -4.978103 -0.000153 0.000251 -0.000081 21 H -3.326313 1.606333 -4.928461 0.001201 -0.001202 0.000424 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 21 xyz: 1(-) wall time: 96988.1 date: Sat Oct 16 09:02:33 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94138E-07 Largest S eigenvalue : 5.54425E-06 Time after variat. SCF: 96998.7 Time prior to 1st pass: 96998.8 Total DFT energy = -961.313358581744 One electron energy = -3851.806569663638 Coulomb energy = 1742.915204000763 Exchange-Corr. energy = -121.238507078108 Nuclear repulsion energy = 1268.816514159239 Numeric. integr. density = 126.000002254044 Total iterative time = 269.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000006 0.000015 -0.000014 2 N -2.149397 -4.992092 -0.787143 -0.000025 -0.000021 -0.000008 3 O -4.318173 -5.037181 -1.691397 0.000029 0.000015 0.000018 4 C -0.976632 -2.582132 -0.492898 0.000021 -0.000008 -0.000044 5 C -2.382761 -0.286541 -1.402385 -0.000006 0.000033 0.000030 6 H -4.358712 -0.437584 -0.851683 -0.000007 0.000000 0.000023 7 C -2.306615 -0.067967 -4.320703 0.001161 -0.001067 0.000326 8 C -1.287626 2.039076 -0.151369 -0.000032 -0.000002 -0.000014 9 C 1.196239 2.150710 0.835920 0.000031 0.000010 0.000003 10 C 2.610044 -0.140839 0.956826 0.000022 -0.000002 0.000013 11 C 1.387844 -2.464695 0.486271 -0.000019 -0.000008 0.000063 12 N 5.182639 -0.226724 1.759668 -0.000018 0.000037 -0.000014 13 O 6.409554 1.754080 1.916721 -0.000000 -0.000008 0.000003 14 O 6.121157 -2.333555 2.231747 0.000014 -0.000023 0.000002 15 O 2.117242 4.277234 1.736695 0.000023 -0.000033 0.000013 16 N -2.813253 4.151979 -0.093663 -0.000054 -0.000017 -0.000026 17 O -1.978029 6.247117 0.831803 0.000019 0.000027 -0.000002 18 O -5.000421 4.054900 -0.943448 0.000034 -0.000014 0.000016 19 H -3.180783 -1.722153 -5.175964 -0.000090 0.000117 -0.000048 20 H -0.357999 0.071218 -4.978103 0.000140 -0.000250 0.000099 21 H -3.346313 1.606333 -4.928461 -0.001210 0.001183 -0.000414 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 21 xyz: 2(+) wall time: 97519.3 date: Sat Oct 16 09:11:24 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94517E-07 Largest S eigenvalue : 5.55226E-06 Time after variat. SCF: 97530.3 Time prior to 1st pass: 97530.4 Total DFT energy = -961.313352428433 One electron energy = -3851.802975881550 Coulomb energy = 1742.912864862784 Exchange-Corr. energy = -121.237950628413 Nuclear repulsion energy = 1268.814709218746 Numeric. integr. density = 126.000001666423 Total iterative time = 274.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000003 0.000013 -0.000015 2 N -2.149397 -4.992092 -0.787143 -0.000030 -0.000021 -0.000011 3 O -4.318173 -5.037181 -1.691397 0.000025 0.000011 0.000025 4 C -0.976632 -2.582132 -0.492898 0.000029 0.000001 -0.000038 5 C -2.382761 -0.286541 -1.402385 -0.000002 -0.000003 0.000038 6 H -4.358712 -0.437584 -0.851683 -0.000006 -0.000003 0.000023 7 C -2.306615 -0.067967 -4.320703 0.001060 -0.002217 0.000555 8 C -1.287626 2.039076 -0.151369 -0.000038 0.000008 -0.000013 9 C 1.196239 2.150710 0.835920 0.000031 0.000013 0.000003 10 C 2.610044 -0.140839 0.956826 0.000028 -0.000004 0.000014 11 C 1.387844 -2.464695 0.486271 -0.000016 -0.000010 0.000063 12 N 5.182639 -0.226724 1.759668 -0.000019 0.000050 -0.000015 13 O 6.409554 1.754080 1.916721 -0.000003 -0.000013 0.000003 14 O 6.121157 -2.333555 2.231747 0.000017 -0.000029 0.000003 15 O 2.117242 4.277234 1.736695 0.000022 -0.000033 0.000013 16 N -2.813253 4.151979 -0.093663 -0.000050 0.000002 -0.000027 17 O -1.978029 6.247117 0.831803 0.000014 0.000011 -0.000006 18 O -5.000421 4.054900 -0.943448 0.000037 -0.000022 0.000010 19 H -3.180783 -1.722153 -5.175964 0.000126 -0.000200 0.000080 20 H -0.357999 0.071218 -4.978103 -0.000015 0.000034 -0.000014 21 H -3.336313 1.616333 -4.928461 -0.001180 0.002395 -0.000665 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 21 xyz: 2(-) wall time: 98055.0 date: Sat Oct 16 09:20:19 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94259E-07 Largest S eigenvalue : 5.55303E-06 Time after variat. SCF: 98065.6 Time prior to 1st pass: 98065.7 Total DFT energy = -961.313352205909 One electron energy = -3851.857327190507 Coulomb energy = 1742.939749538174 Exchange-Corr. energy = -121.240886620756 Nuclear repulsion energy = 1268.845112067181 Numeric. integr. density = 126.000002820099 Total iterative time = 265.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000000 0.000002 -0.000010 2 N -2.149397 -4.992092 -0.787143 -0.000039 0.000002 -0.000017 3 O -4.318173 -5.037181 -1.691397 0.000041 0.000014 0.000021 4 C -0.976632 -2.582132 -0.492898 0.000024 -0.000001 -0.000057 5 C -2.382761 -0.286541 -1.402385 0.000006 0.000033 0.000032 6 H -4.358712 -0.437584 -0.851683 -0.000002 -0.000001 0.000016 7 C -2.306615 -0.067967 -4.320703 -0.001073 0.002263 -0.000682 8 C -1.287626 2.039076 -0.151369 -0.000044 0.000008 -0.000024 9 C 1.196239 2.150710 0.835920 0.000024 0.000013 0.000010 10 C 2.610044 -0.140839 0.956826 0.000008 0.000001 0.000010 11 C 1.387844 -2.464695 0.486271 -0.000014 0.000006 0.000066 12 N 5.182639 -0.226724 1.759668 -0.000024 0.000045 -0.000017 13 O 6.409554 1.754080 1.916721 -0.000007 -0.000018 0.000002 14 O 6.121157 -2.333555 2.231747 0.000013 -0.000021 0.000001 15 O 2.117242 4.277234 1.736695 0.000004 -0.000048 0.000005 16 N -2.813253 4.151979 -0.093663 0.000082 -0.000080 0.000012 17 O -1.978029 6.247117 0.831803 0.000001 0.000029 -0.000011 18 O -5.000421 4.054900 -0.943448 -0.000054 0.000016 0.000012 19 H -3.180783 -1.722153 -5.175964 -0.000144 0.000206 -0.000067 20 H -0.357999 0.071218 -4.978103 0.000005 -0.000036 0.000033 21 H -3.336313 1.596333 -4.928461 0.001211 -0.002444 0.000692 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 21 xyz: 3(+) wall time: 98567.9 date: Sat Oct 16 09:28:52 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94221E-07 Largest S eigenvalue : 5.54535E-06 Time after variat. SCF: 98578.5 Time prior to 1st pass: 98578.7 Total DFT energy = -961.313360810463 One electron energy = -3851.871364458131 Coulomb energy = 1742.946287963120 Exchange-Corr. energy = -121.239867855393 Nuclear repulsion energy = 1268.851583539942 Numeric. integr. density = 126.000002129842 Total iterative time = 272.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000000 0.000014 -0.000009 2 N -2.149397 -4.992092 -0.787143 -0.000057 -0.000018 -0.000027 3 O -4.318173 -5.037181 -1.691397 0.000045 0.000015 0.000030 4 C -0.976632 -2.582132 -0.492898 0.000020 -0.000005 -0.000117 5 C -2.382761 -0.286541 -1.402385 -0.000165 0.000285 -0.000071 6 H -4.358712 -0.437584 -0.851683 0.000001 -0.000002 0.000034 7 C -2.306615 -0.067967 -4.320703 -0.000361 0.000593 -0.000714 8 C -1.287626 2.039076 -0.151369 -0.000024 -0.000001 0.000007 9 C 1.196239 2.150710 0.835920 -0.000005 0.000019 -0.000009 10 C 2.610044 -0.140839 0.956826 0.000025 -0.000019 0.000013 11 C 1.387844 -2.464695 0.486271 -0.000003 0.000017 0.000065 12 N 5.182639 -0.226724 1.759668 -0.000021 0.000044 -0.000016 13 O 6.409554 1.754080 1.916721 -0.000001 -0.000011 0.000003 14 O 6.121157 -2.333555 2.231747 0.000019 -0.000030 0.000003 15 O 2.117242 4.277234 1.736695 0.000028 -0.000033 0.000016 16 N -2.813253 4.151979 -0.093663 -0.000080 -0.000033 -0.000045 17 O -1.978029 6.247117 0.831803 0.000023 0.000029 -0.000003 18 O -5.000421 4.054900 -0.943448 0.000056 -0.000010 0.000039 19 H -3.180783 -1.722153 -5.175964 0.000075 -0.000102 0.000046 20 H -0.357999 0.071218 -4.978103 0.000038 -0.000091 0.000032 21 H -3.336313 1.606333 -4.918461 0.000415 -0.000677 0.000743 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 21 xyz: 3(-) wall time: 99105.2 date: Sat Oct 16 09:37:50 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94556E-07 Largest S eigenvalue : 5.55996E-06 Time after variat. SCF: 99116.1 Time prior to 1st pass: 99116.2 Total DFT energy = -961.313361046299 One electron energy = -3851.788824647531 Coulomb energy = 1742.906268488022 Exchange-Corr. energy = -121.238957471964 Nuclear repulsion energy = 1268.808152585174 Numeric. integr. density = 126.000002435349 Total iterative time = 278.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000007 0.000007 -0.000019 2 N -2.149397 -4.992092 -0.787143 -0.000001 -0.000006 0.000004 3 O -4.318173 -5.037181 -1.691397 0.000014 0.000009 0.000013 4 C -0.976632 -2.582132 -0.492898 0.000034 0.000005 0.000021 5 C -2.382761 -0.286541 -1.402385 0.000170 -0.000253 0.000139 6 H -4.358712 -0.437584 -0.851683 -0.000011 -0.000003 0.000006 7 C -2.306615 -0.067967 -4.320703 0.000390 -0.000595 0.000621 8 C -1.287626 2.039076 -0.151369 -0.000057 0.000017 -0.000044 9 C 1.196239 2.150710 0.835920 0.000062 0.000005 0.000023 10 C 2.610044 -0.140839 0.956826 0.000010 0.000016 0.000010 11 C 1.387844 -2.464695 0.486271 -0.000028 -0.000021 0.000064 12 N 5.182639 -0.226724 1.759668 -0.000022 0.000042 -0.000016 13 O 6.409554 1.754080 1.916721 -0.000008 -0.000017 0.000001 14 O 6.121157 -2.333555 2.231747 0.000008 -0.000014 -0.000001 15 O 2.117242 4.277234 1.736695 -0.000002 -0.000048 0.000002 16 N -2.813253 4.151979 -0.093663 0.000120 -0.000046 0.000032 17 O -1.978029 6.247117 0.831803 -0.000009 0.000011 -0.000014 18 O -5.000421 4.054900 -0.943448 -0.000079 0.000005 -0.000021 19 H -3.180783 -1.722153 -5.175964 -0.000092 0.000103 -0.000034 20 H -0.357999 0.071218 -4.978103 -0.000048 0.000090 -0.000015 21 H -3.336313 1.606333 -4.938461 -0.000427 0.000680 -0.000742 22 H 2.378056 -4.181454 0.950241 0.000000 0.000000 0.000000 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 22 xyz: 1(+) wall time: 99640.6 date: Sat Oct 16 09:46:45 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94575E-07 Largest S eigenvalue : 5.55236E-06 Time after variat. SCF: 99651.3 Time prior to 1st pass: 99651.4 Total DFT energy = -961.313358008339 One electron energy = -3851.803875451048 Coulomb energy = 1742.913654481759 Exchange-Corr. energy = -121.238295872519 Nuclear repulsion energy = 1268.815158833468 Numeric. integr. density = 126.000002404169 Total iterative time = 271.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000029 -0.000021 0.000002 2 N -2.149397 -4.992092 -0.787143 -0.000120 0.000026 -0.000028 3 O -4.318173 -5.037181 -1.691397 0.000095 0.000021 0.000046 4 C -0.976632 -2.582132 -0.492898 -0.000043 0.000240 -0.000125 5 C -2.382761 -0.286541 -1.402385 -0.000016 -0.000012 0.000006 6 H -4.358712 -0.437584 -0.851683 0.000002 0.000003 0.000015 7 C -2.306615 -0.067967 -4.320703 0.000002 0.000003 -0.000052 8 C -1.287626 2.039076 -0.151369 -0.000052 0.000004 -0.000019 9 C 1.196239 2.150710 0.835920 -0.000000 0.000001 -0.000020 10 C 2.610044 -0.140839 0.956826 0.000132 -0.000107 0.000038 11 C 1.387844 -2.464695 0.486271 -0.001249 0.001159 -0.000293 12 N 5.182639 -0.226724 1.759668 -0.000000 -0.000020 0.000009 13 O 6.409554 1.754080 1.916721 0.000022 0.000030 0.000004 14 O 6.121157 -2.333555 2.231747 -0.000047 -0.000004 -0.000019 15 O 2.117242 4.277234 1.736695 0.000032 -0.000044 0.000013 16 N -2.813253 4.151979 -0.093663 0.000000 -0.000029 -0.000011 17 O -1.978029 6.247117 0.831803 0.000010 0.000019 -0.000007 18 O -5.000421 4.054900 -0.943448 0.000004 -0.000006 0.000015 19 H -3.180783 -1.722153 -5.175964 -0.000006 0.000007 0.000008 20 H -0.357999 0.071218 -4.978103 -0.000003 0.000000 0.000009 21 H -3.336313 1.606333 -4.928461 -0.000003 -0.000001 0.000000 22 H 2.388056 -4.181454 0.950241 0.001235 -0.001290 0.000425 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 22 xyz: 1(-) wall time: 100166.7 date: Sat Oct 16 09:55:31 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94210E-07 Largest S eigenvalue : 5.55291E-06 Time after variat. SCF: 100177.4 Time prior to 1st pass: 100177.6 Total DFT energy = -961.313358017807 One electron energy = -3851.856376642177 Coulomb energy = 1742.938941861493 Exchange-Corr. energy = -121.240531246195 Nuclear repulsion energy = 1268.844608009072 Numeric. integr. density = 126.000002048647 Total iterative time = 263.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000041 0.000050 -0.000033 2 N -2.149397 -4.992092 -0.787143 0.000084 -0.000058 0.000015 3 O -4.318173 -5.037181 -1.691397 -0.000049 0.000001 -0.000008 4 C -0.976632 -2.582132 -0.492898 0.000101 -0.000242 0.000031 5 C -2.382761 -0.286541 -1.402385 0.000022 0.000042 0.000063 6 H -4.358712 -0.437584 -0.851683 -0.000012 -0.000008 0.000024 7 C -2.306615 -0.067967 -4.320703 0.000027 -0.000003 -0.000049 8 C -1.287626 2.039076 -0.151369 -0.000030 0.000011 -0.000018 9 C 1.196239 2.150710 0.835920 0.000056 0.000018 0.000032 10 C 2.610044 -0.140839 0.956826 -0.000100 0.000102 -0.000016 11 C 1.387844 -2.464695 0.486271 0.001219 -0.001181 0.000429 12 N 5.182639 -0.226724 1.759668 -0.000042 0.000101 -0.000041 13 O 6.409554 1.754080 1.916721 -0.000029 -0.000055 0.000001 14 O 6.121157 -2.333555 2.231747 0.000072 -0.000038 0.000021 15 O 2.117242 4.277234 1.736695 -0.000004 -0.000035 0.000006 16 N -2.813253 4.151979 -0.093663 0.000035 -0.000051 -0.000003 17 O -1.978029 6.247117 0.831803 0.000004 0.000023 -0.000009 18 O -5.000421 4.054900 -0.943448 -0.000024 0.000001 0.000006 19 H -3.180783 -1.722153 -5.175964 -0.000012 -0.000005 0.000005 20 H -0.357999 0.071218 -4.978103 -0.000009 -0.000001 0.000010 21 H -3.336313 1.606333 -4.928461 -0.000007 0.000002 0.000004 22 H 2.368056 -4.181454 0.950241 -0.001252 0.001309 -0.000457 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 22 xyz: 2(+) wall time: 100689.3 date: Sat Oct 16 10:04:14 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94454E-07 Largest S eigenvalue : 5.55459E-06 Time after variat. SCF: 100700.2 Time prior to 1st pass: 100700.4 Total DFT energy = -961.313349389141 One electron energy = -3851.877480809751 Coulomb energy = 1742.949207537257 Exchange-Corr. energy = -121.241441663334 Nuclear repulsion energy = 1268.856365546687 Numeric. integr. density = 126.000002515214 Total iterative time = 269.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000022 -0.000066 -0.000015 2 N -2.149397 -4.992092 -0.787143 0.000004 0.000051 -0.000001 3 O -4.318173 -5.037181 -1.691397 0.000001 -0.000006 0.000008 4 C -0.976632 -2.582132 -0.492898 0.000026 0.000072 -0.000053 5 C -2.382761 -0.286541 -1.402385 -0.000007 0.000021 0.000033 6 H -4.358712 -0.437584 -0.851683 -0.000015 -0.000000 0.000021 7 C -2.306615 -0.067967 -4.320703 0.000027 0.000005 -0.000049 8 C -1.287626 2.039076 -0.151369 -0.000031 0.000011 -0.000022 9 C 1.196239 2.150710 0.835920 0.000009 -0.000041 0.000013 10 C 2.610044 -0.140839 0.956826 0.000126 -0.000179 0.000060 11 C 1.387844 -2.464695 0.486271 0.001234 -0.002620 0.000658 12 N 5.182639 -0.226724 1.759668 -0.000006 -0.000069 -0.000010 13 O 6.409554 1.754080 1.916721 -0.000003 -0.000000 0.000002 14 O 6.121157 -2.333555 2.231747 0.000004 0.000077 -0.000007 15 O 2.117242 4.277234 1.736695 0.000011 -0.000058 0.000004 16 N -2.813253 4.151979 -0.093663 0.000074 -0.000085 0.000002 17 O -1.978029 6.247117 0.831803 0.000004 0.000040 -0.000004 18 O -5.000421 4.054900 -0.943448 -0.000054 0.000009 -0.000003 19 H -3.180783 -1.722153 -5.175964 -0.000011 -0.000002 0.000005 20 H -0.357999 0.071218 -4.978103 -0.000013 -0.000001 0.000011 21 H -3.336313 1.606333 -4.928461 -0.000007 0.000002 0.000001 22 H 2.378056 -4.171454 0.950241 -0.001338 0.002823 -0.000638 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 22 xyz: 2(-) wall time: 101213.6 date: Sat Oct 16 10:12:58 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94324E-07 Largest S eigenvalue : 5.55064E-06 Time after variat. SCF: 101224.6 Time prior to 1st pass: 101224.7 Total DFT energy = -961.313349576880 One electron energy = -3851.782945397620 Coulomb energy = 1742.903499623588 Exchange-Corr. energy = -121.237398248716 Nuclear repulsion energy = 1268.803494445869 Numeric. integr. density = 126.000001947260 Total iterative time = 268.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000012 0.000093 -0.000014 2 N -2.149397 -4.992092 -0.787143 -0.000048 -0.000081 -0.000015 3 O -4.318173 -5.037181 -1.691397 0.000050 0.000028 0.000031 4 C -0.976632 -2.582132 -0.492898 0.000026 -0.000069 -0.000044 5 C -2.382761 -0.286541 -1.402385 0.000012 0.000009 0.000035 6 H -4.358712 -0.437584 -0.851683 0.000005 -0.000004 0.000018 7 C -2.306615 -0.067967 -4.320703 0.000002 -0.000005 -0.000052 8 C -1.287626 2.039076 -0.151369 -0.000051 0.000004 -0.000015 9 C 1.196239 2.150710 0.835920 0.000045 0.000059 -0.000001 10 C 2.610044 -0.140839 0.956826 -0.000090 0.000175 -0.000036 11 C 1.387844 -2.464695 0.486271 -0.001219 0.002556 -0.000506 12 N 5.182639 -0.226724 1.759668 -0.000036 0.000144 -0.000021 13 O 6.409554 1.754080 1.916721 -0.000003 -0.000023 0.000003 14 O 6.121157 -2.333555 2.231747 0.000021 -0.000116 0.000008 15 O 2.117242 4.277234 1.736695 0.000017 -0.000021 0.000015 16 N -2.813253 4.151979 -0.093663 -0.000039 0.000006 -0.000015 17 O -1.978029 6.247117 0.831803 0.000010 0.000000 -0.000013 18 O -5.000421 4.054900 -0.943448 0.000033 -0.000013 0.000024 19 H -3.180783 -1.722153 -5.175964 -0.000007 0.000004 0.000008 20 H -0.357999 0.071218 -4.978103 0.000001 0.000001 0.000008 21 H -3.336313 1.606333 -4.928461 -0.000003 -0.000001 0.000003 22 H 2.378056 -4.191454 0.950241 0.001277 -0.002766 0.000591 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 22 xyz: 3(+) wall time: 101732.3 date: Sat Oct 16 10:21:37 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94983E-07 Largest S eigenvalue : 5.55114E-06 Time after variat. SCF: 101743.0 Time prior to 1st pass: 101743.2 Total DFT energy = -961.313362230420 One electron energy = -3851.817736690735 Coulomb energy = 1742.920370526847 Exchange-Corr. energy = -121.238865057932 Nuclear repulsion energy = 1268.822868991400 Numeric. integr. density = 126.000002285906 Total iterative time = 271.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 0.000021 -0.000010 0.000001 2 N -2.149397 -4.992092 -0.787143 -0.000042 0.000018 -0.000092 3 O -4.318173 -5.037181 -1.691397 0.000052 0.000018 0.000037 4 C -0.976632 -2.582132 -0.492898 -0.000075 0.000091 -0.000013 5 C -2.382761 -0.286541 -1.402385 -0.000054 0.000005 0.000091 6 H -4.358712 -0.437584 -0.851683 -0.000004 0.000012 0.000013 7 C -2.306615 -0.067967 -4.320703 0.000021 -0.000014 -0.000048 8 C -1.287626 2.039076 -0.151369 -0.000034 -0.000002 -0.000018 9 C 1.196239 2.150710 0.835920 -0.000003 0.000020 0.000032 10 C 2.610044 -0.140839 0.956826 0.000029 -0.000076 0.000076 11 C 1.387844 -2.464695 0.486271 -0.000348 0.000576 -0.000537 12 N 5.182639 -0.226724 1.759668 0.000003 0.000011 -0.000031 13 O 6.409554 1.754080 1.916721 0.000005 0.000007 0.000005 14 O 6.121157 -2.333555 2.231747 -0.000008 -0.000010 -0.000010 15 O 2.117242 4.277234 1.736695 0.000021 -0.000039 0.000011 16 N -2.813253 4.151979 -0.093663 -0.000005 -0.000023 -0.000011 17 O -1.978029 6.247117 0.831803 0.000009 0.000015 -0.000010 18 O -5.000421 4.054900 -0.943448 0.000006 -0.000003 0.000016 19 H -3.180783 -1.722153 -5.175964 -0.000007 0.000005 0.000008 20 H -0.357999 0.071218 -4.978103 -0.000005 -0.000000 0.000008 21 H -3.336313 1.606333 -4.928461 -0.000003 -0.000001 0.000006 22 H 2.378056 -4.181454 0.960241 0.000437 -0.000618 0.000481 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 22 xyz: 3(-) wall time: 102270.0 date: Sat Oct 16 10:30:34 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.93838E-07 Largest S eigenvalue : 5.55417E-06 Time after variat. SCF: 102280.7 Time prior to 1st pass: 102280.9 Total DFT energy = -961.313362136726 One electron energy = -3851.842311949179 Coulomb energy = 1742.932125043287 Exchange-Corr. energy = -121.239955683599 Nuclear repulsion energy = 1268.836780452765 Numeric. integr. density = 126.000002134071 Total iterative time = 272.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000032 0.000036 -0.000030 2 N -2.149397 -4.992092 -0.787143 -0.000004 -0.000045 0.000075 3 O -4.318173 -5.037181 -1.691397 0.000000 0.000005 0.000003 4 C -0.976632 -2.582132 -0.492898 0.000134 -0.000091 -0.000082 5 C -2.382761 -0.286541 -1.402385 0.000059 0.000025 -0.000023 6 H -4.358712 -0.437584 -0.851683 -0.000007 -0.000016 0.000026 7 C -2.306615 -0.067967 -4.320703 0.000009 0.000013 -0.000052 8 C -1.287626 2.039076 -0.151369 -0.000048 0.000017 -0.000019 9 C 1.196239 2.150710 0.835920 0.000059 0.000000 -0.000020 10 C 2.610044 -0.140839 0.956826 0.000004 0.000070 -0.000053 11 C 1.387844 -2.464695 0.486271 0.000314 -0.000575 0.000658 12 N 5.182639 -0.226724 1.759668 -0.000047 0.000078 -0.000001 13 O 6.409554 1.754080 1.916721 -0.000014 -0.000035 -0.000001 14 O 6.121157 -2.333555 2.231747 0.000036 -0.000036 0.000012 15 O 2.117242 4.277234 1.736695 0.000007 -0.000040 0.000008 16 N -2.813253 4.151979 -0.093663 0.000041 -0.000058 -0.000003 17 O -1.978029 6.247117 0.831803 0.000006 0.000028 -0.000006 18 O -5.000421 4.054900 -0.943448 -0.000027 -0.000001 0.000004 19 H -3.180783 -1.722153 -5.175964 -0.000011 -0.000003 0.000005 20 H -0.357999 0.071218 -4.978103 -0.000008 -0.000001 0.000010 21 H -3.336313 1.606333 -4.928461 -0.000007 0.000002 -0.000002 22 H 2.378056 -4.181454 0.940241 -0.000450 0.000612 -0.000499 23 H 0.673758 5.530669 1.547704 0.000000 0.000000 0.000000 atom: 23 xyz: 1(+) wall time: 102790.1 date: Sat Oct 16 10:39:15 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.93953E-07 Largest S eigenvalue : 5.55510E-06 Time after variat. SCF: 102800.7 Time prior to 1st pass: 102800.9 Total DFT energy = -961.313357576608 One electron energy = -3851.833309682923 Coulomb energy = 1742.927707537900 Exchange-Corr. energy = -121.240480913766 Nuclear repulsion energy = 1268.832725482181 Numeric. integr. density = 126.000002833867 Total iterative time = 458.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000011 0.000019 -0.000017 2 N -2.149397 -4.992092 -0.787143 0.000002 -0.000006 -0.000001 3 O -4.318173 -5.037181 -1.691397 0.000009 0.000009 0.000013 4 C -0.976632 -2.582132 -0.492898 0.000013 -0.000016 -0.000056 5 C -2.382761 -0.286541 -1.402385 -0.000007 0.000022 0.000049 6 H -4.358712 -0.437584 -0.851683 -0.000008 -0.000005 0.000019 7 C -2.306615 -0.067967 -4.320703 0.000016 0.000005 -0.000051 8 C -1.287626 2.039076 -0.151369 -0.000267 0.000093 -0.000078 9 C 1.196239 2.150710 0.835920 0.000445 0.000173 0.000202 10 C 2.610044 -0.140839 0.956826 -0.000021 -0.000075 -0.000040 11 C 1.387844 -2.464695 0.486271 0.000007 0.000002 0.000070 12 N 5.182639 -0.226724 1.759668 -0.000012 0.000072 -0.000011 13 O 6.409554 1.754080 1.916721 -0.000012 -0.000031 -0.000001 14 O 6.121157 -2.333555 2.231747 0.000016 -0.000032 0.000004 15 O 2.117242 4.277234 1.736695 -0.001853 0.001045 -0.000295 16 N -2.813253 4.151979 -0.093663 -0.000031 -0.000627 -0.000196 17 O -1.978029 6.247117 0.831803 0.000266 0.000246 0.000197 18 O -5.000421 4.054900 -0.943448 0.000017 0.000104 0.000042 19 H -3.180783 -1.722153 -5.175964 -0.000009 0.000001 0.000009 20 H -0.357999 0.071218 -4.978103 -0.000007 -0.000000 0.000010 21 H -3.336313 1.606333 -4.928461 -0.000005 0.000001 0.000001 22 H 2.378056 -4.181454 0.950241 -0.000010 -0.000005 -0.000011 23 H 0.683758 5.530669 1.547704 0.001462 -0.000995 0.000140 atom: 23 xyz: 1(-) wall time: 103514.7 date: Sat Oct 16 10:51:19 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94824E-07 Largest S eigenvalue : 5.55015E-06 Time after variat. SCF: 103525.6 Time prior to 1st pass: 103525.8 Total DFT energy = -961.313357483318 One electron energy = -3851.827212023114 Coulomb energy = 1742.925053987804 Exchange-Corr. energy = -121.238364295820 Nuclear repulsion energy = 1268.827164847812 Numeric. integr. density = 126.000001387279 Total iterative time = 462.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000006 0.000022 -0.000017 2 N -2.149397 -4.992092 -0.787143 -0.000028 -0.000038 -0.000005 3 O -4.318173 -5.037181 -1.691397 0.000032 0.000013 0.000023 4 C -0.976632 -2.582132 -0.492898 0.000041 0.000016 -0.000041 5 C -2.382761 -0.286541 -1.402385 0.000013 0.000008 0.000018 6 H -4.358712 -0.437584 -0.851683 -0.000004 0.000001 0.000020 7 C -2.306615 -0.067967 -4.320703 0.000012 -0.000005 -0.000050 8 C -1.287626 2.039076 -0.151369 0.000185 -0.000077 0.000042 9 C 1.196239 2.150710 0.835920 -0.000392 -0.000161 -0.000194 10 C 2.610044 -0.140839 0.956826 0.000059 0.000072 0.000064 11 C 1.387844 -2.464695 0.486271 -0.000038 -0.000009 0.000059 12 N 5.182639 -0.226724 1.759668 -0.000033 -0.000018 -0.000020 13 O 6.409554 1.754080 1.916721 0.000013 0.000017 0.000007 14 O 6.121157 -2.333555 2.231747 0.000005 0.000000 -0.000005 15 O 2.117242 4.277234 1.736695 0.001834 -0.001061 0.000306 16 N -2.813253 4.151979 -0.093663 0.000069 0.000557 0.000186 17 O -1.978029 6.247117 0.831803 -0.000261 -0.000207 -0.000219 18 O -5.000421 4.054900 -0.943448 -0.000038 -0.000110 -0.000021 19 H -3.180783 -1.722153 -5.175964 -0.000009 0.000000 0.000003 20 H -0.357999 0.071218 -4.978103 -0.000004 -0.000000 0.000009 21 H -3.336313 1.606333 -4.928461 -0.000005 0.000001 0.000003 22 H 2.378056 -4.181454 0.950241 -0.000006 0.000006 -0.000015 23 H 0.663758 5.530669 1.547704 -0.001439 0.000972 -0.000155 atom: 23 xyz: 2(+) wall time: 104241.1 date: Sat Oct 16 11:03:25 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94467E-07 Largest S eigenvalue : 5.55426E-06 Time after variat. SCF: 104252.0 Time prior to 1st pass: 104252.1 Total DFT energy = -961.313352398870 One electron energy = -3851.782359170243 Coulomb energy = 1742.907507644745 Exchange-Corr. energy = -121.238310441647 Nuclear repulsion energy = 1268.799809568274 Numeric. integr. density = 126.000002200526 Total iterative time = 270.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000009 0.000031 -0.000018 2 N -2.149397 -4.992092 -0.787143 -0.000049 -0.000047 -0.000017 3 O -4.318173 -5.037181 -1.691397 0.000056 0.000022 0.000034 4 C -0.976632 -2.582132 -0.492898 0.000034 0.000006 -0.000042 5 C -2.382761 -0.286541 -1.402385 0.000010 -0.000000 0.000030 6 H -4.358712 -0.437584 -0.851683 0.000009 0.000002 0.000018 7 C -2.306615 -0.067967 -4.320703 0.000005 -0.000000 -0.000053 8 C -1.287626 2.039076 -0.151369 0.000066 -0.000051 0.000017 9 C 1.196239 2.150710 0.835920 0.000099 -0.000606 -0.000150 10 C 2.610044 -0.140839 0.956826 0.000019 0.000001 0.000003 11 C 1.387844 -2.464695 0.486271 -0.000037 -0.000034 0.000049 12 N 5.182639 -0.226724 1.759668 -0.000060 -0.000092 -0.000019 13 O 6.409554 1.754080 1.916721 0.000042 0.000082 0.000017 14 O 6.121157 -2.333555 2.231747 0.000009 0.000010 -0.000002 15 O 2.117242 4.277234 1.736695 0.001032 -0.001311 0.000112 16 N -2.813253 4.151979 -0.093663 -0.000229 0.000362 0.000026 17 O -1.978029 6.247117 0.831803 -0.000054 -0.000377 -0.000102 18 O -5.000421 4.054900 -0.943448 0.000048 -0.000098 -0.000001 19 H -3.180783 -1.722153 -5.175964 -0.000006 0.000004 0.000008 20 H -0.357999 0.071218 -4.978103 -0.000002 -0.000000 0.000009 21 H -3.336313 1.606333 -4.928461 -0.000001 -0.000004 0.000005 22 H 2.378056 -4.181454 0.950241 -0.000006 -0.000004 -0.000010 23 H 0.673758 5.540669 1.547704 -0.000976 0.002105 0.000089 atom: 23 xyz: 2(-) wall time: 104765.3 date: Sat Oct 16 11:12:10 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94310E-07 Largest S eigenvalue : 5.55100E-06 Time after variat. SCF: 104776.0 Time prior to 1st pass: 104776.1 Total DFT energy = -961.313352411987 One electron energy = -3851.877993794950 Coulomb energy = 1742.945187570687 Exchange-Corr. energy = -121.240536153301 Nuclear repulsion energy = 1268.859989965577 Numeric. integr. density = 126.000002148355 Total iterative time = 275.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000003 -0.000001 -0.000012 2 N -2.149397 -4.992092 -0.787143 0.000007 0.000014 0.000002 3 O -4.318173 -5.037181 -1.691397 -0.000006 0.000001 0.000006 4 C -0.976632 -2.582132 -0.492898 0.000019 -0.000005 -0.000055 5 C -2.382761 -0.286541 -1.402385 -0.000005 0.000032 0.000039 6 H -4.358712 -0.437584 -0.851683 -0.000019 -0.000007 0.000021 7 C -2.306615 -0.067967 -4.320703 0.000024 0.000000 -0.000048 8 C -1.287626 2.039076 -0.151369 -0.000150 0.000065 -0.000054 9 C 1.196239 2.150710 0.835920 -0.000050 0.000629 0.000161 10 C 2.610044 -0.140839 0.956826 0.000019 -0.000005 0.000021 11 C 1.387844 -2.464695 0.486271 0.000006 0.000028 0.000080 12 N 5.182639 -0.226724 1.759668 0.000018 0.000163 -0.000012 13 O 6.409554 1.754080 1.916721 -0.000047 -0.000104 -0.000011 14 O 6.121157 -2.333555 2.231747 0.000016 -0.000049 0.000003 15 O 2.117242 4.277234 1.736695 -0.001043 0.001258 -0.000095 16 N -2.813253 4.151979 -0.093663 0.000261 -0.000439 -0.000040 17 O -1.978029 6.247117 0.831803 0.000068 0.000415 0.000085 18 O -5.000421 4.054900 -0.943448 -0.000065 0.000092 0.000023 19 H -3.180783 -1.722153 -5.175964 -0.000011 -0.000002 0.000005 20 H -0.357999 0.071218 -4.978103 -0.000010 -0.000001 0.000010 21 H -3.336313 1.606333 -4.928461 -0.000008 0.000005 0.000000 22 H 2.378056 -4.181454 0.950241 -0.000008 0.000003 -0.000015 23 H 0.673758 5.520669 1.547704 0.000988 -0.002093 -0.000113 atom: 23 xyz: 3(+) wall time: 105287.8 date: Sat Oct 16 11:20:52 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.95067E-07 Largest S eigenvalue : 5.55425E-06 Time after variat. SCF: 105298.6 Time prior to 1st pass: 105298.8 Total DFT energy = -961.313362342007 One electron energy = -3851.819031964997 Coulomb energy = 1742.922465562141 Exchange-Corr. energy = -121.239580286760 Nuclear repulsion energy = 1268.822784347609 Numeric. integr. density = 126.000002142451 Total iterative time = 273.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000008 0.000018 -0.000016 2 N -2.149397 -4.992092 -0.787143 -0.000014 -0.000014 -0.000005 3 O -4.318173 -5.037181 -1.691397 0.000021 0.000011 0.000018 4 C -0.976632 -2.582132 -0.492898 0.000025 0.000001 -0.000048 5 C -2.382761 -0.286541 -1.402385 0.000007 0.000019 0.000025 6 H -4.358712 -0.437584 -0.851683 -0.000001 -0.000002 0.000020 7 C -2.306615 -0.067967 -4.320703 0.000016 0.000002 -0.000050 8 C -1.287626 2.039076 -0.151369 -0.000087 0.000025 -0.000041 9 C 1.196239 2.150710 0.835920 0.000202 -0.000095 0.000070 10 C 2.610044 -0.140839 0.956826 -0.000023 -0.000020 0.000034 11 C 1.387844 -2.464695 0.486271 -0.000011 -0.000008 0.000075 12 N 5.182639 -0.226724 1.759668 -0.000022 0.000032 -0.000015 13 O 6.409554 1.754080 1.916721 0.000003 -0.000012 0.000007 14 O 6.121157 -2.333555 2.231747 0.000011 -0.000014 -0.000005 15 O 2.117242 4.277234 1.736695 -0.000295 0.000051 -0.000381 16 N -2.813253 4.151979 -0.093663 -0.000066 -0.000179 -0.000094 17 O -1.978029 6.247117 0.831803 0.000135 0.000059 -0.000096 18 O -5.000421 4.054900 -0.943448 0.000006 0.000007 0.000045 19 H -3.180783 -1.722153 -5.175964 -0.000008 0.000002 0.000007 20 H -0.357999 0.071218 -4.978103 -0.000009 -0.000001 0.000011 21 H -3.336313 1.606333 -4.928461 -0.000003 -0.000004 0.000003 22 H 2.378056 -4.181454 0.950241 -0.000009 -0.000003 -0.000016 23 H 0.673758 5.530669 1.557704 0.000128 0.000124 0.000450 atom: 23 xyz: 3(-) wall time: 105809.8 date: Sat Oct 16 11:29:34 2021 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.93715E-07 Largest S eigenvalue : 5.55109E-06 Time after variat. SCF: 105821.0 Time prior to 1st pass: 105821.1 Total DFT energy = -961.313362008836 One electron energy = -3851.840964312075 Coulomb energy = 1742.930057174103 Exchange-Corr. energy = -121.239256937288 Nuclear repulsion energy = 1268.836802066425 Numeric. integr. density = 126.000002274023 Total iterative time = 276.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -1.008782 -6.938302 -0.146871 -0.000005 0.000014 -0.000015 2 N -2.149397 -4.992092 -0.787143 -0.000025 -0.000021 -0.000008 3 O -4.318173 -5.037181 -1.691397 0.000027 0.000011 0.000021 4 C -0.976632 -2.582132 -0.492898 0.000029 0.000002 -0.000048 5 C -2.382761 -0.286541 -1.402385 -0.000001 0.000011 0.000044 6 H -4.358712 -0.437584 -0.851683 -0.000009 -0.000003 0.000019 7 C -2.306615 -0.067967 -4.320703 0.000012 -0.000002 -0.000051 8 C -1.287626 2.039076 -0.151369 0.000004 -0.000010 0.000004 9 C 1.196239 2.150710 0.835920 -0.000148 0.000115 -0.000060 10 C 2.610044 -0.140839 0.956826 0.000059 0.000018 -0.000010 11 C 1.387844 -2.464695 0.486271 -0.000020 0.000003 0.000054 12 N 5.182639 -0.226724 1.759668 -0.000022 0.000036 -0.000016 13 O 6.409554 1.754080 1.916721 -0.000008 -0.000008 -0.000002 14 O 6.121157 -2.333555 2.231747 0.000013 -0.000023 0.000005 15 O 2.117242 4.277234 1.736695 0.000333 -0.000140 0.000405 16 N -2.813253 4.151979 -0.093663 0.000101 0.000102 0.000080 17 O -1.978029 6.247117 0.831803 -0.000121 -0.000018 0.000081 18 O -5.000421 4.054900 -0.943448 -0.000026 -0.000012 -0.000024 19 H -3.180783 -1.722153 -5.175964 -0.000009 -0.000001 0.000006 20 H -0.357999 0.071218 -4.978103 -0.000002 0.000001 0.000008 21 H -3.336313 1.606333 -4.928461 -0.000007 0.000005 0.000001 22 H 2.378056 -4.181454 0.950241 -0.000006 0.000002 -0.000010 23 H 0.673758 5.530669 1.537704 -0.000170 -0.000081 -0.000484 finite difference hessian delta = 1.00000000000000002E-002 1 2 3 4 5 6 7 8 1 0.2274 -0.1762 0.0976 -0.1839 0.1085 -0.0528 -0.0575 0.0705 2 -0.1762 0.4260 -0.1094 0.1227 -0.3548 0.0740 0.0444 0.0133 3 0.0976 -0.1094 0.0829 -0.0542 0.0684 -0.1077 -0.0385 0.0305 4 -0.1839 0.1227 -0.0542 0.6903 -0.0586 0.1945 -0.3816 -0.0312 5 0.1085 -0.3548 0.0684 -0.0586 0.6703 -0.0624 -0.0176 -0.1330 6 -0.0528 0.0740 -0.1077 0.1945 -0.0624 0.3242 -0.1245 -0.0089 7 -0.0575 0.0444 -0.0385 -0.3816 -0.0176 -0.1245 0.4884 0.0102 8 0.0705 0.0133 0.0305 -0.0312 -0.1330 -0.0089 0.0102 0.1301 9 -0.0372 0.0127 0.0098 -0.1362 0.0059 -0.1381 0.1952 -0.0032 10 0.0241 0.0005 0.0031 -0.0889 0.0177 -0.0054 -0.0651 -0.0415 11 0.0082 -0.0748 0.0111 -0.0140 -0.1458 0.0013 -0.0336 0.0020 12 0.0056 -0.0003 0.0196 -0.0084 0.0238 -0.0812 -0.0336 -0.0174 13 -0.0024 -0.0043 -0.0026 0.0129 -0.0083 0.0064 0.0018 -0.0012 14 -0.0001 -0.0061 0.0021 0.0101 -0.0276 0.0052 -0.0003 -0.0034 15 -0.0019 -0.0048 0.0044 0.0018 0.0029 -0.0022 0.0037 -0.0035 16 0.0011 -0.0019 0.0010 -0.0066 0.0042 -0.0046 0.0067 -0.0025 17 -0.0011 0.0011 0.0001 0.0046 0.0009 0.0014 -0.0030 -0.0012 18 -0.0003 0.0003 -0.0004 0.0009 -0.0012 0.0010 -0.0008 0.0000 19 0.0020 -0.0033 0.0021 -0.0083 0.0020 -0.0045 0.0060 0.0009 20 0.0031 -0.0056 0.0006 -0.0087 0.0047 -0.0026 0.0061 0.0013 21 -0.0012 0.0007 -0.0001 0.0057 -0.0014 0.0021 -0.0033 0.0000 22 -0.0002 0.0063 -0.0013 -0.0093 -0.0089 -0.0024 0.0061 -0.0008 23 0.0006 -0.0028 0.0005 0.0036 0.0043 0.0008 -0.0027 -0.0001 24 0.0004 0.0005 -0.0002 0.0013 0.0038 0.0016 -0.0031 -0.0003 25 0.0009 -0.0053 0.0009 0.0107 0.0184 0.0033 -0.0100 -0.0008 26 -0.0018 0.0056 -0.0014 -0.0115 -0.0183 -0.0025 0.0103 0.0013 27 -0.0001 -0.0005 -0.0002 0.0035 0.0036 0.0009 -0.0029 0.0001 28 0.0059 -0.0076 0.0029 0.0030 0.0207 -0.0015 -0.0063 -0.0031 29 0.0066 -0.0157 0.0044 0.0112 0.0357 0.0027 -0.0086 -0.0002 30 0.0024 -0.0016 -0.0001 -0.0063 0.0068 0.0075 0.0021 -0.0001 31 -0.0130 0.0199 -0.0077 -0.0364 -0.0627 -0.0105 0.0164 0.0017 32 -0.0109 0.0087 -0.0057 -0.0399 -0.0299 -0.0142 -0.0018 -0.0052 33 -0.0051 0.0097 -0.0014 -0.0068 -0.0286 -0.0068 -0.0005 0.0009 34 -0.0037 0.0098 -0.0018 -0.0089 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-0.0002 0.0005 0.0005 0.0016 0.0010 0.0000 -0.0009 -0.0003 24 -0.0069 -0.0002 -0.0001 0.0025 -0.0004 0.0006 0.0026 -0.0000 25 0.0017 0.0013 -0.0001 -0.0000 -0.0003 0.0003 -0.0033 -0.0028 26 -0.0016 0.0005 0.0005 -0.0011 0.0002 -0.0000 0.0007 -0.0008 27 -0.0007 0.0009 -0.0001 0.0000 0.0004 -0.0003 -0.0016 -0.0026 28 0.0005 0.0003 0.0001 -0.0008 -0.0004 0.0010 0.0008 0.0116 29 0.0025 -0.0009 -0.0002 0.0000 0.0001 -0.0003 -0.0017 -0.0104 30 0.0006 -0.0004 0.0000 -0.0004 -0.0001 0.0002 0.0001 0.0027 31 -0.0032 0.0020 0.0005 -0.0006 0.0004 -0.0001 0.0012 -0.1234 32 -0.0021 0.0005 0.0003 0.0010 0.0006 -0.0008 0.0019 0.1170 33 -0.0015 0.0009 0.0002 0.0001 0.0002 -0.0001 0.0000 -0.0361 34 -0.0009 0.0011 0.0001 -0.0012 -0.0004 0.0003 0.0000 0.0021 35 -0.0012 0.0006 0.0010 0.0001 0.0009 0.0002 0.0001 -0.0061 36 -0.0001 0.0002 -0.0000 -0.0004 -0.0002 0.0001 0.0000 0.0025 37 0.0014 -0.0010 -0.0004 0.0000 -0.0005 0.0002 0.0003 0.0025 38 0.0017 -0.0012 -0.0005 -0.0002 -0.0007 0.0002 0.0003 0.0042 39 0.0003 -0.0002 -0.0001 0.0000 -0.0001 0.0001 0.0001 0.0002 40 0.0004 -0.0006 0.0002 0.0002 0.0001 0.0002 0.0006 -0.0059 41 -0.0004 0.0008 -0.0004 0.0002 -0.0002 -0.0004 -0.0008 0.0017 42 0.0002 -0.0002 0.0001 0.0000 0.0000 0.0001 0.0002 -0.0020 43 0.0001 -0.0003 -0.0001 -0.0006 -0.0010 0.0009 0.0015 0.0018 44 0.0006 -0.0005 -0.0002 -0.0003 -0.0008 0.0007 0.0007 -0.0004 45 0.0004 -0.0002 0.0000 -0.0003 -0.0004 0.0004 0.0007 0.0003 46 -0.0043 -0.0014 0.0013 0.0036 0.0070 -0.0066 -0.0100 -0.0018 47 0.0017 0.0025 -0.0002 -0.0036 -0.0021 0.0041 0.0006 0.0011 48 -0.0018 0.0006 0.0003 0.0005 0.0019 -0.0019 -0.0039 -0.0004 49 -0.0001 0.0003 -0.0002 -0.0003 -0.0011 0.0007 0.0016 0.0003 50 -0.0008 -0.0009 -0.0002 0.0011 -0.0007 -0.0009 0.0009 -0.0002 51 0.0003 -0.0003 -0.0000 0.0001 -0.0007 0.0002 0.0005 0.0001 52 0.0027 0.0002 -0.0005 -0.0024 -0.0043 0.0045 0.0068 0.0014 53 -0.0002 -0.0002 -0.0003 0.0006 0.0011 -0.0019 -0.0007 -0.0004 54 0.0011 0.0003 -0.0009 -0.0005 -0.0005 -0.0001 0.0030 0.0005 55 0.0509 -0.0126 -0.0248 -0.0129 0.0082 0.0135 0.0083 0.0003 56 0.0956 -0.0009 -0.0002 0.0011 -0.0117 -0.0203 -0.0102 0.0006 57 0.0990 0.0030 0.0093 0.0042 0.0055 0.0074 0.0040 0.0002 58 0.0030 0.3060 0.0181 -0.0830 -0.0147 -0.0010 0.0043 0.0003 59 0.0093 0.0181 0.0478 -0.0063 0.0251 0.0035 -0.0091 0.0000 60 0.0042 -0.0830 -0.0063 0.0789 -0.0090 -0.0024 0.0024 -0.0001 61 0.0055 -0.0147 0.0251 -0.0090 0.1206 -0.1194 0.0420 0.0002 62 0.0074 -0.0010 0.0035 -0.0024 -0.1194 0.2420 -0.0678 -0.0002 63 0.0040 0.0043 -0.0091 0.0024 0.0420 -0.0678 0.0743 -0.0002 64 0.0002 0.0003 0.0000 -0.0001 0.0002 -0.0002 -0.0002 0.1243 65 -0.0002 -0.0007 -0.0001 0.0002 -0.0002 0.0002 -0.0001 -0.1303 66 0.0001 0.0001 0.0000 -0.0001 0.0002 -0.0002 0.0004 0.0442 67 0.0003 -0.0002 -0.0000 0.0000 0.0000 -0.0000 -0.0001 -0.0002 68 0.0001 0.0004 0.0000 -0.0001 0.0003 -0.0005 0.0002 0.0001 69 0.0001 -0.0003 -0.0001 0.0001 0.0002 -0.0004 0.0001 -0.0001 65 66 67 68 69 1 -0.0017 0.0027 -0.0002 -0.0003 -0.0002 2 -0.0080 -0.0023 -0.0002 0.0016 0.0002 3 -0.0000 0.0015 -0.0000 -0.0003 -0.0001 4 0.0026 -0.0019 0.0015 -0.0028 0.0006 5 0.0066 0.0032 0.0016 -0.0030 0.0003 6 0.0007 -0.0083 0.0002 -0.0009 0.0001 7 -0.0024 0.0026 -0.0011 0.0031 -0.0003 8 -0.0017 0.0006 -0.0002 0.0010 -0.0000 9 -0.0011 0.0017 -0.0005 0.0014 -0.0002 10 -0.0000 -0.0104 -0.0014 0.0008 -0.0002 11 0.0071 0.0091 -0.0016 0.0006 -0.0000 12 -0.0004 0.0035 -0.0008 0.0006 -0.0000 13 -0.0010 -0.0056 -0.0010 0.0007 0.0004 14 0.0006 -0.0010 0.0007 -0.0016 0.0004 15 -0.0001 0.0057 0.0016 -0.0004 -0.0009 16 -0.0010 0.0002 -0.0002 0.0014 0.0004 17 0.0002 0.0014 -0.0003 0.0004 0.0001 18 0.0002 -0.0007 -0.0000 -0.0002 0.0001 19 0.0012 0.0006 0.0002 -0.0010 0.0002 20 0.0005 -0.0014 0.0005 -0.0000 0.0002 21 0.0002 0.0002 -0.0000 -0.0002 0.0000 22 0.0010 0.0007 -0.0226 0.0108 -0.0046 23 0.0004 -0.0009 0.0085 -0.0058 0.0017 24 -0.0003 0.0000 -0.0060 0.0035 -0.0022 25 -0.0018 -0.0031 0.0419 0.0074 0.0175 26 -0.0050 0.0010 0.0167 -0.0618 -0.0105 27 0.0007 0.0026 0.0198 -0.0155 0.0065 28 0.0108 0.0013 -0.0040 0.0000 -0.0041 29 -0.0177 -0.0073 -0.0074 0.0003 -0.0019 30 0.0048 0.0065 -0.0052 -0.0009 0.0022 31 0.1227 -0.0331 0.0023 -0.0022 0.0004 32 -0.2588 0.0575 0.0005 -0.0031 -0.0005 33 0.0582 -0.0597 0.0005 -0.0015 0.0010 34 0.0015 0.0025 0.0010 -0.0039 -0.0000 35 -0.0107 -0.0034 0.0045 -0.0128 -0.0002 36 0.0005 -0.0015 0.0004 -0.0004 0.0001 37 0.0000 0.0010 -0.0013 0.0045 0.0005 38 0.0012 0.0021 -0.0024 0.0093 -0.0002 39 -0.0000 0.0003 -0.0004 0.0014 0.0005 40 -0.0008 -0.0022 0.0005 -0.0003 -0.0001 41 0.0096 0.0013 -0.0016 0.0029 0.0005 42 -0.0008 -0.0011 0.0004 -0.0003 -0.0005 43 -0.0003 0.0007 -0.1844 0.1038 -0.0314 44 -0.0018 0.0000 0.1053 -0.1285 0.0095 45 -0.0005 0.0001 -0.0300 0.0103 -0.0393 46 0.0057 -0.0023 -0.0050 -0.0245 -0.0084 47 -0.0046 0.0018 -0.0592 0.0400 -0.0140 48 0.0009 -0.0004 -0.0191 0.0033 -0.0087 49 -0.0003 0.0002 0.0263 -0.0061 0.0128 50 0.0020 -0.0006 0.0227 -0.0396 0.0039 51 0.0005 -0.0002 0.0208 -0.0094 -0.0088 52 -0.0044 0.0016 0.0027 0.0056 0.0016 53 0.0011 -0.0001 0.0107 -0.0095 0.0009 54 -0.0013 0.0006 0.0031 -0.0012 0.0035 55 -0.0002 0.0002 -0.0000 0.0003 0.0001 56 -0.0003 0.0004 0.0000 0.0003 0.0001 57 -0.0002 0.0001 0.0003 0.0001 0.0001 58 -0.0007 0.0001 -0.0002 0.0004 -0.0003 59 -0.0001 0.0000 -0.0000 0.0000 -0.0001 60 0.0002 -0.0001 0.0000 -0.0001 0.0001 61 -0.0002 0.0002 0.0000 0.0003 0.0002 62 0.0002 -0.0002 -0.0000 -0.0005 -0.0004 63 -0.0001 0.0004 -0.0001 0.0002 0.0001 64 -0.1303 0.0442 -0.0002 0.0001 -0.0001 65 0.2794 -0.0615 -0.0006 -0.0003 -0.0002 66 -0.0615 0.0490 0.0002 0.0002 -0.0003 67 -0.0006 0.0002 0.1451 -0.0983 0.0148 68 -0.0003 0.0002 -0.0983 0.2099 0.0102 69 -0.0002 -0.0003 0.0148 0.0102 0.0467 finite difference derivative dipole; delta = 1.00000000000000002E-002 X vector of derivative dipole (au) [debye/angstrom] d_dipole_x/ = -0.1685 [ -0.8095] d_dipole_x/ = -0.1675 [ -0.8047] d_dipole_x/ = 0.1514 [ 0.7273] d_dipole_x/ = 1.5794 [ 7.5863] d_dipole_x/ = 0.8945 [ 4.2965] d_dipole_x/ = 0.5304 [ 2.5474] d_dipole_x/ = -1.3343 [ -6.4090] d_dipole_x/ = -0.2168 [ -1.0412] d_dipole_x/ = -0.2302 [ -1.1059] d_dipole_x/ = -0.8531 [ -4.0978] d_dipole_x/ = -0.7040 [ -3.3815] d_dipole_x/ = -0.3843 [ -1.8459] d_dipole_x/ = 0.2795 [ 1.3424] d_dipole_x/ = -0.2475 [ -1.1888] d_dipole_x/ = 0.0408 [ 0.1959] d_dipole_x/ = 0.0746 [ 0.3582] d_dipole_x/ = 0.0034 [ 0.0165] d_dipole_x/ = 0.0290 [ 0.1391] d_dipole_x/ = 0.2842 [ 1.3651] d_dipole_x/ = 0.1200 [ 0.5764] d_dipole_x/ = -0.1605 [ -0.7708] d_dipole_x/ = -1.2358 [ -5.9357] d_dipole_x/ = 0.7002 [ 3.3632] d_dipole_x/ = -0.4813 [ -2.3119] d_dipole_x/ = 1.2869 [ 6.1811] d_dipole_x/ = -0.1319 [ -0.6337] d_dipole_x/ = 0.5213 [ 2.5039] d_dipole_x/ = -1.5373 [ -7.3840] d_dipole_x/ = 0.0314 [ 0.1510] d_dipole_x/ = -0.3337 [ -1.6028] d_dipole_x/ = 0.6733 [ 3.2338] d_dipole_x/ = 0.4804 [ 2.3076] d_dipole_x/ = 0.0707 [ 0.3395] d_dipole_x/ = 3.0120 [ 14.4672] d_dipole_x/ = -0.0672 [ -0.3226] d_dipole_x/ = 0.8888 [ 4.2690] d_dipole_x/ = -1.2402 [ -5.9569] d_dipole_x/ = -0.8389 [ -4.0296] d_dipole_x/ = -0.2474 [ -1.1883] d_dipole_x/ = -1.1043 [ -5.3042] d_dipole_x/ = 0.8730 [ 4.1932] d_dipole_x/ = -0.3124 [ -1.5004] d_dipole_x/ = -0.5618 [ -2.6985] d_dipole_x/ = -0.6167 [ -2.9620] d_dipole_x/ = -0.1439 [ -0.6910] d_dipole_x/ = 1.8817 [ 9.0380] d_dipole_x/ = -0.9868 [ -4.7398] d_dipole_x/ = 0.3562 [ 1.7108] d_dipole_x/ = -0.4326 [ -2.0779] d_dipole_x/ = 0.3495 [ 1.6787] d_dipole_x/ = 0.2330 [ 1.1192] d_dipole_x/ = -1.5420 [ -7.4064] d_dipole_x/ = 0.1161 [ 0.5578] d_dipole_x/ = -0.3940 [ -1.8924] d_dipole_x/ = 0.0007 [ 0.0033] d_dipole_x/ = -0.1614 [ -0.7750] d_dipole_x/ = 0.1294 [ 0.6217] d_dipole_x/ = -0.1784 [ -0.8571] d_dipole_x/ = -0.0199 [ -0.0956] d_dipole_x/ = -0.0206 [ -0.0991] d_dipole_x/ = -0.0484 [ -0.2326] d_dipole_x/ = 0.1544 [ 0.7418] d_dipole_x/ = 0.0832 [ 0.3995] d_dipole_x/ = 0.2692 [ 1.2928] d_dipole_x/ = -0.1448 [ -0.6955] d_dipole_x/ = 0.0490 [ 0.2355] d_dipole_x/ = 0.4409 [ 2.1180] d_dipole_x/ = 0.1325 [ 0.6366] d_dipole_x/ = 0.0542 [ 0.2606] Y vector of derivative dipole (au) [debye/angstrom] d_dipole_y/ = 0.3827 [ 1.8384] d_dipole_y/ = -1.7628 [ -8.4673] d_dipole_y/ = 0.2323 [ 1.1158] d_dipole_y/ = 0.5669 [ 2.7228] d_dipole_y/ = 2.7899 [ 13.4006] d_dipole_y/ = 0.0553 [ 0.2654] d_dipole_y/ = -0.6087 [ -2.9240] d_dipole_y/ = -0.6063 [ -2.9123] d_dipole_y/ = -0.2827 [ -1.3581] d_dipole_y/ = -1.3106 [ -6.2949] d_dipole_y/ = -0.8452 [ -4.0598] d_dipole_y/ = -0.4898 [ -2.3524] d_dipole_y/ = 0.0221 [ 0.1063] d_dipole_y/ = 0.0670 [ 0.3218] d_dipole_y/ = -0.0322 [ -0.1547] d_dipole_y/ = 0.0563 [ 0.2706] d_dipole_y/ = 0.0801 [ 0.3849] d_dipole_y/ = -0.0006 [ -0.0031] d_dipole_y/ = -0.0174 [ -0.0835] d_dipole_y/ = 0.0285 [ 0.1371] d_dipole_y/ = 0.0338 [ 0.1625] d_dipole_y/ = 1.0933 [ 5.2515] d_dipole_y/ = -0.7741 [ -3.7182] d_dipole_y/ = 0.2425 [ 1.1650] d_dipole_y/ = -1.1957 [ -5.7431] d_dipole_y/ = 1.7304 [ 8.3113] d_dipole_y/ = -0.1792 [ -0.8607] d_dipole_y/ = 0.2493 [ 1.1973] d_dipole_y/ = -1.6527 [ -7.9381] d_dipole_y/ = 0.0021 [ 0.0103] d_dipole_y/ = 1.2435 [ 5.9726] d_dipole_y/ = 0.8860 [ 4.2555] d_dipole_y/ = 0.5071 [ 2.4355] d_dipole_y/ = 0.0004 [ 0.0020] d_dipole_y/ = 1.3329 [ 6.4020] d_dipole_y/ = -0.1627 [ -0.7813] d_dipole_y/ = -0.4157 [ -1.9965] d_dipole_y/ = -0.8385 [ -4.0273] d_dipole_y/ = 0.1049 [ 0.5038] d_dipole_y/ = 0.3865 [ 1.8567] d_dipole_y/ = -0.9300 [ -4.4668] d_dipole_y/ = 0.0336 [ 0.1612] d_dipole_y/ = -0.0442 [ -0.2122] d_dipole_y/ = -1.0540 [ -5.0624] d_dipole_y/ = -0.0990 [ -0.4757] d_dipole_y/ = -0.9067 [ -4.3550] d_dipole_y/ = 2.2803 [ 10.9526] d_dipole_y/ = 0.2544 [ 1.2219] d_dipole_y/ = -0.1995 [ -0.9583] d_dipole_y/ = -1.6198 [ -7.7800] d_dipole_y/ = -0.3933 [ -1.8891] d_dipole_y/ = 0.7535 [ 3.6190] d_dipole_y/ = -0.4702 [ -2.2583] d_dipole_y/ = 0.2753 [ 1.3222] d_dipole_y/ = -0.0165 [ -0.0794] d_dipole_y/ = -0.0140 [ -0.0671] d_dipole_y/ = -0.0495 [ -0.2375] d_dipole_y/ = -0.0439 [ -0.2111] d_dipole_y/ = 0.0494 [ 0.2372] d_dipole_y/ = 0.0143 [ 0.0686] d_dipole_y/ = 0.0586 [ 0.2814] d_dipole_y/ = -0.0744 [ -0.3573] d_dipole_y/ = 0.0244 [ 0.1172] d_dipole_y/ = 0.1004 [ 0.4824] d_dipole_y/ = 0.1062 [ 0.5100] d_dipole_y/ = -0.0236 [ -0.1135] d_dipole_y/ = -0.1191 [ -0.5722] d_dipole_y/ = 0.4095 [ 1.9669] d_dipole_y/ = 0.0124 [ 0.0594] Z vector of derivative dipole (au) [debye/angstrom] d_dipole_z/ = 0.0031 [ 0.0149] d_dipole_z/ = 0.0411 [ 0.1975] d_dipole_z/ = -0.2517 [ -1.2092] d_dipole_z/ = 0.5958 [ 2.8616] d_dipole_z/ = 0.2421 [ 1.1628] d_dipole_z/ = 0.4187 [ 2.0113] d_dipole_z/ = -0.4485 [ -2.1543] d_dipole_z/ = -0.0539 [ -0.2588] d_dipole_z/ = -0.3899 [ -1.8730] d_dipole_z/ = -0.3177 [ -1.5261] d_dipole_z/ = -0.3350 [ -1.6090] d_dipole_z/ = -0.2325 [ -1.1167] d_dipole_z/ = 0.0532 [ 0.2553] d_dipole_z/ = -0.0539 [ -0.2591] d_dipole_z/ = 0.2839 [ 1.3637] d_dipole_z/ = 0.0891 [ 0.4282] d_dipole_z/ = 0.0077 [ 0.0369] d_dipole_z/ = -0.0091 [ -0.0438] d_dipole_z/ = 0.0597 [ 0.2868] d_dipole_z/ = 0.0439 [ 0.2110] d_dipole_z/ = -0.0893 [ -0.4288] d_dipole_z/ = -0.2077 [ -0.9977] d_dipole_z/ = 0.1439 [ 0.6912] d_dipole_z/ = -0.2226 [ -1.0692] d_dipole_z/ = 0.2945 [ 1.4147] d_dipole_z/ = 0.2206 [ 1.0598] d_dipole_z/ = 0.3887 [ 1.8670] d_dipole_z/ = -0.4236 [ -2.0348] d_dipole_z/ = -0.1459 [ -0.7007] d_dipole_z/ = -0.1999 [ -0.9599] d_dipole_z/ = 0.3450 [ 1.6573] d_dipole_z/ = 0.2945 [ 1.4143] d_dipole_z/ = 0.0585 [ 0.2809] d_dipole_z/ = 0.8928 [ 4.2882] d_dipole_z/ = -0.2246 [ -1.0786] d_dipole_z/ = 0.4831 [ 2.3204] d_dipole_z/ = -0.2657 [ -1.2762] d_dipole_z/ = -0.1878 [ -0.9022] d_dipole_z/ = -0.3534 [ -1.6974] d_dipole_z/ = -0.2917 [ -1.4011] d_dipole_z/ = 0.3767 [ 1.8093] d_dipole_z/ = -0.4074 [ -1.9567] d_dipole_z/ = -0.1686 [ -0.8097] d_dipole_z/ = -0.3573 [ -1.7162] d_dipole_z/ = -0.3937 [ -1.8909] d_dipole_z/ = 0.4329 [ 2.0792] d_dipole_z/ = 0.2183 [ 1.0487] d_dipole_z/ = 0.3707 [ 1.7807] d_dipole_z/ = -0.1445 [ -0.6941] d_dipole_z/ = -0.2675 [ -1.2850] d_dipole_z/ = -0.3720 [ -1.7869] d_dipole_z/ = -0.2994 [ -1.4381] d_dipole_z/ = -0.0213 [ -0.1022] d_dipole_z/ = -0.3720 [ -1.7866] d_dipole_z/ = -0.0541 [ -0.2598] d_dipole_z/ = -0.1326 [ -0.6371] d_dipole_z/ = 0.0577 [ 0.2770] d_dipole_z/ = 0.0518 [ 0.2490] d_dipole_z/ = 0.0045 [ 0.0217] d_dipole_z/ = 0.0131 [ 0.0631] d_dipole_z/ = -0.0667 [ -0.3203] d_dipole_z/ = 0.1069 [ 0.5133] d_dipole_z/ = 0.0581 [ 0.2789] d_dipole_z/ = 0.0293 [ 0.1405] d_dipole_z/ = -0.0383 [ -0.1838] d_dipole_z/ = 0.1596 [ 0.7664] d_dipole_z/ = 0.0678 [ 0.3254] d_dipole_z/ = 0.0294 [ 0.1412] d_dipole_z/ = 0.3018 [ 1.4498] triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-126566.hess derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-126566.fd_ddipole Deleting state for dft with suffix hess /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-126566.movecs Vibrational analysis via the FX method See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross Vib: Default input used Nuclear Hessian passed symmetry test ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- O 1 -1.0087824D+00 -6.9383016D+00 -1.4687053D-01 1.5994910D+01 N 2 -2.1493966D+00 -4.9920920D+00 -7.8714319D-01 1.4003070D+01 O 3 -4.3181733D+00 -5.0371808D+00 -1.6913969D+00 1.5994910D+01 C 4 -9.7663246D-01 -2.5821319D+00 -4.9289844D-01 1.2000000D+01 C 5 -2.3827606D+00 -2.8654137D-01 -1.4023845D+00 1.2000000D+01 H 6 -4.3587120D+00 -4.3758419D-01 -8.5168272D-01 1.0078250D+00 C 7 -2.3066145D+00 -6.7967173D-02 -4.3207033D+00 1.2000000D+01 C 8 -1.2876258D+00 2.0390761D+00 -1.5136941D-01 1.2000000D+01 C 9 1.1962389D+00 2.1507101D+00 8.3591967D-01 1.2000000D+01 C 10 2.6100441D+00 -1.4083896D-01 9.5682618D-01 1.2000000D+01 C 11 1.3878436D+00 -2.4646950D+00 4.8627090D-01 1.2000000D+01 N 12 5.1826394D+00 -2.2672420D-01 1.7596682D+00 1.4003070D+01 O 13 6.4095544D+00 1.7540805D+00 1.9167212D+00 1.5994910D+01 O 14 6.1211568D+00 -2.3335553D+00 2.2317468D+00 1.5994910D+01 O 15 2.1172421D+00 4.2772337D+00 1.7366951D+00 1.5994910D+01 N 16 -2.8132525D+00 4.1519795D+00 -9.3662695D-02 1.4003070D+01 O 17 -1.9780294D+00 6.2471174D+00 8.3180337D-01 1.5994910D+01 O 18 -5.0004210D+00 4.0548998D+00 -9.4344818D-01 1.5994910D+01 H 19 -3.1807828D+00 -1.7221535D+00 -5.1759637D+00 1.0078250D+00 H 20 -3.5799933D-01 7.1218106D-02 -4.9781033D+00 1.0078250D+00 H 21 -3.3363128D+00 1.6063326D+00 -4.9284614D+00 1.0078250D+00 H 22 2.3780557D+00 -4.1814536D+00 9.5024074D-01 1.0078250D+00 H 23 6.7375840D-01 5.5306688D+00 1.5477035D+00 1.0078250D+00 -------------------------------------------------------------------------- ---------------------------------------------------- MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu) ---------------------------------------------------- 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- 1 1.42177D+01 2 -1.10184D+01 2.66305D+01 3 6.10121D+00 -6.84080D+00 5.18204D+00 4 -1.22904D+01 8.19705D+00 -3.62064D+00 4.92953D+01 5 7.25220D+00 -2.37085D+01 4.56827D+00 -4.18421D+00 4.78661D+01 6 -3.52854D+00 4.94782D+00 -7.19430D+00 1.38929D+01 -4.45528D+00 2.31540D+01 7 -3.59583D+00 2.77479D+00 -2.41013D+00 -2.54970D+01 -1.17386D+00 -8.31831D+00 3.05345D+01 8 4.40912D+00 8.31491D-01 1.90464D+00 -2.08511D+00 -8.88369D+00 -5.91999D-01 6.36020D-01 8.13138D+00 9 -2.32595D+00 7.94039D-01 6.13547D-01 -9.10343D+00 3.93906D-01 -9.22891D+00 1.22016D+01 -2.00278D-01 7.28385D+00 10 1.73670D+00 3.76866D-02 2.26995D-01 -6.85446D+00 1.36509D+00 -4.14053D-01 -4.69835D+00 -2.99289D+00 -2.40764D+00 5.43455D+01 11 5.91072D-01 -5.40196D+00 8.01045D-01 -1.08090D+00 -1.12486D+01 9.73317D-02 -2.42661D+00 1.43076D-01 -9.93973D-01 -2.18866D+00 12 4.01431D-01 -1.93757D-02 1.41572D+00 -6.49091D-01 1.83819D+00 -6.26576D+00 -2.42168D+00 -1.25518D+00 4.85973D-01 1.91759D+01 13 -1.74205D-01 -3.13258D-01 -1.88662D-01 9.93400D-01 -6.38018D-01 4.90628D-01 1.29804D-01 -8.30921D-02 1.52929D-01 -9.82520D+00 14 -3.68185D-03 -4.38256D-01 1.51969D-01 7.80199D-01 -2.12978D+00 4.01556D-01 -2.43482D-02 -2.44566D-01 -9.76300D-02 3.51975D+00 15 -1.37918D-01 -3.46884D-01 3.18102D-01 1.37400D-01 2.22656D-01 -1.73548D-01 2.69245D-01 -2.55502D-01 -3.02432D-02 -2.29813D+00 16 2.86258D-01 -4.77198D-01 2.57865D-01 -1.75996D+00 1.11179D+00 -1.21787D+00 1.65657D+00 -6.28114D-01 5.55265D-01 -4.43459D+00 17 -2.71356D-01 2.83344D-01 3.20106D-02 1.23196D+00 2.45338D-01 3.66780D-01 -7.50070D-01 -3.09670D-01 -2.74164D-01 7.63022D+00 18 -8.28937D-02 7.76777D-02 -8.91324D-02 2.34724D-01 -3.13550D-01 2.53821D-01 -1.99211D-01 3.62742D-03 -1.55950D-01 -3.67152D+00 19 1.47919D-01 -2.34843D-01 1.52141D-01 -6.42962D-01 1.53310D-01 -3.50794D-01 4.36375D-01 6.79039D-02 1.32370D-01 -1.45678D-01 20 2.25235D-01 -4.04289D-01 4.08952D-02 -6.71803D-01 3.62974D-01 -2.01190D-01 4.42813D-01 9.58081D-02 1.88399D-01 2.38036D-01 21 -8.91571D-02 4.98777D-02 -6.41719D-03 4.41179D-01 -1.04805D-01 1.63018D-01 -2.37155D-01 1.57531D-03 -2.41366D-01 -5.73203D-01 22 -1.75228D-02 4.56683D-01 -9.65628D-02 -7.14629D-01 -6.88761D-01 -1.86442D-01 4.41532D-01 -6.07281D-02 1.58202D-01 1.43843D+00 23 4.25018D-02 -2.02897D-01 3.73121D-02 2.79350D-01 3.32166D-01 6.49997D-02 -1.91667D-01 -1.04245D-02 -7.24461D-02 -1.02059D+00 24 2.73667D-02 3.25319D-02 -1.49042D-02 1.04106D-01 2.92816D-01 1.19792D-01 -2.24456D-01 -2.51913D-02 -5.59783D-02 7.56452D-01 25 6.39336D-02 -3.79247D-01 6.51104D-02 8.24304D-01 1.42312D+00 2.57797D-01 -7.19769D-01 -5.80995D-02 -3.25315D-01 -1.42889D+00 26 -1.27374D-01 4.00684D-01 -1.02479D-01 -8.90572D-01 -1.40918D+00 -1.95496D-01 7.40347D-01 9.56592D-02 3.11685D-01 1.61297D+00 27 -8.11716D-03 -3.90249D-02 -1.15808D-02 2.70027D-01 2.75749D-01 6.85084D-02 -2.06501D-01 9.82080D-03 -5.86270D-02 -3.83168D-01 28 4.24406D-01 -5.50561D-01 2.09327D-01 2.31165D-01 1.59724D+00 -1.18309D-01 -4.56027D-01 -2.21670D-01 -1.61184D-01 -2.86525D+00 29 4.73648D-01 -1.13121D+00 3.18767D-01 8.63599D-01 2.75131D+00 2.08716D-01 -6.17492D-01 -1.78952D-02 -3.15494D-01 -4.41024D+00 30 1.72516D-01 -1.16732D-01 -4.56210D-03 -4.88502D-01 5.21429D-01 5.77818D-01 1.48265D-01 -6.27245D-03 -6.02690D-02 -1.46619D+00 31 -9.41677D-01 1.43760D+00 -5.52456D-01 -2.80944D+00 -4.83830D+00 -8.10301D-01 1.18442D+00 1.25070D-01 3.95037D-01 -2.95350D+01 32 -7.89843D-01 6.30947D-01 -4.14634D-01 -3.07895D+00 -2.30357D+00 -1.09619D+00 -1.29347D-01 -3.74421D-01 3.47601D-02 2.22566D+00 33 -3.65423D-01 6.99051D-01 -1.02935D-01 -5.22821D-01 -2.20632D+00 -5.24211D-01 -3.83282D-02 6.22389D-02 3.83128D-01 -1.04333D+01 34 -2.43972D-01 6.56228D-01 -1.19994D-01 -6.35424D-01 -1.54633D+00 -4.24734D-01 5.43955D-01 1.95790D-01 2.80783D-01 1.57940D+00 35 2.09517D-01 -3.07545D-01 1.16533D-01 -2.11862D-01 6.44705D-01 -1.53758D-01 -1.95915D-02 -8.41274D-02 3.64833D-04 -3.84775D-01 36 -8.07354D-02 2.14558D-01 -8.10984D-02 -3.74533D-01 -5.08482D-01 2.00304D-01 2.14356D-01 5.10847D-02 -2.40697D-02 5.04041D-01 37 4.15632D-02 -1.70264D-01 2.55823D-02 1.74359D-01 4.16943D-01 9.29631D-02 -1.87538D-01 -6.67687D-02 -8.83739D-02 -3.66561D-01 38 -3.56717D-03 -1.03643D-01 2.20008D-03 1.95382D-01 2.70437D-01 9.20625D-02 -1.37932D-01 -4.23011D-02 -5.73542D-02 -1.83027D-01 39 1.58784D-04 -1.85844D-02 1.48202D-02 1.51134D-01 1.57282D-01 -8.24878D-02 -6.05061D-02 -1.32798D-02 1.22434D-02 -4.84936D-02 40 7.41957D-02 -2.10677D-01 4.13361D-02 8.27787D-02 3.57319D-01 4.35334D-02 -1.04570D-01 -4.54815D-02 -5.63467D-02 -3.41624D-01 41 -1.80773D-01 3.49852D-01 -9.48074D-02 -7.56016D-02 -7.17202D-01 -4.64243D-02 1.18516D-01 8.71404D-02 5.65373D-02 5.31973D-01 42 1.17452D-03 -1.20759D-01 2.24326D-02 1.70199D-01 2.73496D-01 3.61566D-02 -1.13423D-01 -5.52635D-02 -3.58240D-02 -8.45055D-02 43 2.81902D-02 -2.14220D-02 1.70065D-02 -9.78512D-02 -6.95367D-02 -3.67278D-02 7.73211D-02 -1.44086D-02 2.96519D-02 1.39007D-02 44 6.44168D-04 -3.99917D-01 4.73022D-02 7.89679D-01 1.03069D+00 1.97996D-01 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8.27958D+00 -1.01549D+01 3.94390D+00 4.27888D+00 -8.99766D+00 2.33205D+00 64 2.11776D-02 3.50664D-01 -9.63547D-02 1.12285D-01 2.80623D-01 5.69864D-01 1.71007D-01 2.96930D-01 3.96725D-02 -6.12541D-02 65 1.15150D-01 -1.08387D+00 2.78653D-01 -3.35769D-01 -2.25084D-01 -3.20557D-01 -1.78809D-01 -6.69628D-01 -8.80105D-02 1.53003D-01 66 -4.63319D-02 4.10352D-01 -1.87664D-02 1.51692D-01 1.53520D-01 4.00264D-01 1.45248D-01 1.41107D-01 2.12382D-02 -1.03768D-01 67 5.18134D+00 6.84933D-01 2.67517D+00 7.82262D-01 -2.46090D-03 3.89792D-02 3.10447D-01 -1.79278D-01 -6.21398D-03 4.61889D-02 68 -2.33525D+00 1.40717D+00 -2.36568D+00 -3.08005D-01 2.50076D-01 3.00045D-01 1.36294D-01 3.96366D-01 3.45518D-02 -5.65272D-02 69 -2.19888D+00 4.02224D-01 2.34475D-01 8.65146D-01 5.23468D-02 1.43051D-01 4.98182D-02 -3.37366D-01 -9.78441D-02 1.43910D-01 61 62 63 64 65 66 67 68 69 ----- ----- ----- ----- ----- 61 1.19646D+02 62 -1.18452D+02 2.40080D+02 63 4.16814D+01 -6.73210D+01 7.37155D+01 64 2.25921D-01 -1.55208D-01 -1.95909D-01 1.23347D+02 65 -1.89155D-01 1.76218D-01 -9.99750D-02 -1.29337D+02 2.77262D+02 66 1.53712D-01 -1.52374D-01 4.10865D-01 4.38835D+01 -6.10253D+01 4.86364D+01 67 3.91283D-02 -2.99285D-02 -1.44611D-01 -2.31474D-01 -5.59464D-01 1.66285D-01 1.43947D+02 68 3.25795D-01 -4.53776D-01 2.26323D-01 1.36592D-01 -3.41941D-01 2.15304D-01 -9.74943D+01 2.08251D+02 69 1.75262D-01 -4.28027D-01 1.22684D-01 -1.38821D-01 -2.16959D-01 -2.92851D-01 1.47037D+01 1.00969D+01 4.63499D+01 ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- (Frequencies expressed in cm-1) 1 2 3 4 5 6 Frequency -75.10 -63.47 -53.03 14.05 39.86 44.16 1 0.01336 0.05545 -0.02315 0.00481 -0.07859 0.06543 2 0.00548 0.00827 0.03848 -0.01064 0.01240 -0.03964 3 0.00760 0.01945 -0.03420 -0.01489 0.03280 -0.12105 4 0.00783 0.02989 -0.00581 0.00819 -0.06834 0.03386 5 -0.00077 -0.00085 0.04209 -0.00789 0.01304 -0.03900 6 -0.00120 0.05467 -0.06535 -0.01610 0.01509 -0.07138 7 0.00842 0.00840 0.01390 0.01698 -0.05699 0.02533 8 -0.01064 -0.01196 0.04618 -0.00552 0.01625 -0.04953 9 -0.00017 0.10083 -0.10791 -0.03615 -0.00832 -0.04864 10 0.00031 0.01665 -0.00206 0.00328 -0.06610 0.00661 11 0.00455 0.00924 0.03845 -0.00756 0.00978 -0.02922 12 -0.01235 0.03841 -0.04600 0.00857 0.02106 -0.03629 13 -0.00594 -0.01352 0.00066 0.00886 -0.06753 -0.02847 14 -0.00918 0.00079 0.04830 -0.00583 0.01314 -0.03299 15 -0.03297 0.05765 -0.02735 0.00168 0.03337 0.00872 16 -0.00652 -0.00474 -0.00242 0.00357 -0.06073 -0.01785 17 -0.01641 -0.01012 0.04263 -0.00956 0.02056 -0.05577 18 -0.04125 0.09168 -0.03607 -0.01551 0.05781 0.04119 19 0.00606 -0.06661 0.01102 0.03308 -0.10780 -0.08402 20 -0.02798 -0.00397 0.08661 0.00227 0.01586 -0.00602 21 -0.03423 0.05578 -0.02404 0.00279 0.03242 0.00925 22 -0.02472 -0.00638 -0.00343 -0.00475 -0.04585 -0.02828 23 0.00397 0.00996 0.03387 -0.00792 0.01263 -0.03145 24 -0.04495 0.04022 0.00583 0.01897 0.01599 0.00671 25 -0.03097 -0.00159 -0.00722 -0.01649 -0.03920 -0.02144 26 0.02326 0.02412 0.02535 -0.00830 0.00476 -0.01935 27 -0.03034 0.03018 0.01648 0.05041 0.00101 -0.01103 28 -0.01826 0.01316 -0.00443 -0.01667 -0.05313 -0.01023 29 0.03086 0.03370 0.02578 -0.00799 -0.00286 -0.01203 30 -0.00729 0.01610 -0.01119 0.06583 0.00940 -0.02147 31 -0.00432 0.02717 -0.00302 -0.00797 -0.06474 0.00756 32 0.02094 0.02644 0.02958 -0.00829 0.00280 -0.01644 33 -0.00380 0.01301 -0.03993 0.03939 0.01754 -0.04084 34 -0.02161 0.01369 -0.00429 -0.02734 -0.05166 -0.01230 35 0.04797 0.05172 0.02640 -0.00392 -0.01639 -0.00431 36 0.00859 0.01627 -0.01196 0.10729 0.00443 -0.01490 37 -0.04532 -0.01357 -0.02093 -0.02720 -0.03940 -0.01639 38 0.05695 0.06011 0.02922 -0.00297 -0.02295 -0.00064 39 0.07087 0.07644 0.05538 0.10489 -0.00613 -0.02676 40 0.00143 0.04011 0.01330 -0.03879 -0.06491 -0.01110 41 0.04545 0.04853 0.01691 0.00018 -0.01987 0.00167 42 -0.03861 -0.04046 -0.07945 0.14176 0.01092 0.00416 43 -0.04326 -0.01313 -0.01394 -0.03007 -0.02230 -0.02751 44 0.03532 0.02865 0.01454 -0.01027 0.00662 -0.01374 45 -0.04410 0.02705 0.04581 0.06769 -0.02155 -0.01809 46 -0.03439 -0.01095 -0.00289 -0.00572 -0.03139 -0.03673 47 -0.00082 0.00494 0.03125 -0.00859 0.02261 -0.03799 48 -0.08555 0.04857 0.03009 0.00672 0.00736 0.01786 49 -0.04575 -0.01523 -0.00859 -0.01779 -0.00972 -0.03698 50 0.01418 0.00967 0.02049 -0.01044 0.02824 -0.03114 51 -0.10451 0.04019 0.05859 0.02231 -0.02675 -0.00027 52 -0.02542 -0.01806 -0.00144 0.00449 -0.04251 -0.04730 53 -0.01765 -0.00235 0.04095 -0.00722 0.02787 -0.05088 54 -0.10056 0.06097 0.02234 -0.01913 0.02959 0.04169 55 0.01631 -0.07480 0.01532 0.04167 -0.12808 -0.08956 56 -0.03704 -0.01090 0.09854 0.00370 0.02287 -0.00355 57 -0.02728 0.07690 -0.05055 -0.00869 0.04053 0.01046 58 0.00891 -0.07965 0.01350 0.03855 -0.11629 -0.09727 59 -0.02581 0.00384 0.09671 0.00562 0.00858 0.01298 60 -0.02583 0.01954 -0.01501 0.01930 0.00544 -0.02580 61 0.00305 -0.08664 0.01270 0.03661 -0.10790 -0.10635 62 -0.03615 -0.01056 0.09507 0.00315 0.02256 -0.00722 63 -0.05087 0.07205 -0.00429 -0.00094 0.05139 0.04455 64 0.00318 0.04604 -0.00405 -0.01297 -0.07039 0.02492 65 0.02910 0.03402 0.02471 -0.00959 -0.00111 -0.01271 66 0.00992 0.00167 -0.05528 0.04548 0.01476 -0.06320 67 -0.04484 -0.02176 -0.01569 -0.02926 -0.01438 -0.03416 68 0.02883 0.02197 0.01544 -0.01083 0.01514 -0.01985 69 -0.07089 0.03040 0.05630 0.05251 -0.02856 -0.01276 7 8 9 10 11 12 Frequency 53.29 90.28 106.50 111.20 130.93 149.54 1 0.03818 0.03246 -0.01916 0.00292 -0.02604 -0.02863 2 0.02528 -0.00802 -0.03297 -0.00370 0.00481 0.00338 3 -0.05104 -0.09519 -0.01946 0.09994 0.08744 0.02204 4 0.02346 0.00006 -0.01313 0.03643 -0.00080 -0.00899 5 0.02508 -0.00003 -0.02442 -0.01620 -0.00376 0.00880 6 -0.02372 -0.01379 -0.00667 -0.00243 0.01055 0.00186 7 0.01220 -0.02785 -0.01159 0.09372 -0.00276 -0.02444 8 0.02474 0.00511 -0.01319 -0.03785 -0.01507 0.02378 9 0.00476 0.04894 -0.01115 -0.13479 0.01238 0.03404 10 0.01897 -0.00945 -0.00720 0.01281 0.02308 0.02484 11 0.02839 0.00152 -0.02712 -0.00954 -0.00642 -0.00206 12 -0.02202 0.00813 0.01051 0.03203 -0.06574 -0.04963 13 0.00105 -0.01462 0.00306 -0.00474 -0.00231 0.01882 14 0.02893 0.00810 -0.02097 -0.01474 -0.00931 -0.00047 15 0.00439 0.02720 0.01479 0.04360 -0.03417 -0.03340 16 0.01293 -0.00997 0.00189 0.00295 0.01339 0.02261 17 0.03362 0.01381 -0.01418 -0.01964 -0.01620 -0.01028 18 0.05197 0.04846 0.00944 0.07598 0.02674 -0.02154 19 -0.07134 -0.04961 0.01650 -0.06122 -0.11454 -0.00466 20 0.02694 -0.00026 -0.01832 -0.01195 -0.00442 0.02245 21 0.00232 0.02558 0.01525 0.04294 -0.03547 -0.03265 22 0.03385 0.00301 0.01203 0.00786 0.02063 0.01784 23 0.03174 0.00838 -0.02386 -0.00626 -0.01487 -0.00285 24 -0.02604 0.01500 0.01203 0.02260 -0.04295 -0.02991 25 0.04380 -0.01235 0.01603 0.00500 0.01468 -0.00044 26 0.02760 -0.01072 -0.02976 -0.00390 -0.01908 -0.01343 27 -0.04360 0.05576 0.00143 0.03123 -0.02467 0.01471 28 0.02801 -0.01265 0.00118 0.00607 0.02637 0.01541 29 0.02014 -0.01112 -0.03782 -0.00189 -0.01185 -0.00757 30 -0.01670 0.03019 0.01430 0.03850 -0.05998 -0.01937 31 0.02026 -0.00748 -0.00658 0.01002 0.02977 0.02773 32 0.02559 -0.00556 -0.03435 -0.00261 -0.00697 -0.00730 33 -0.02474 0.00338 0.00784 0.04014 -0.08024 -0.05111 34 0.01303 -0.00154 -0.00129 0.01893 0.00597 0.01062 35 0.00360 -0.01535 -0.05008 0.00728 -0.01813 0.00260 36 0.03683 -0.01192 0.01762 -0.00343 0.00256 0.00099 37 0.03016 0.00067 -0.02225 0.01572 -0.00035 0.00301 38 -0.00626 -0.01721 -0.05073 0.01068 -0.01971 0.00745 39 0.03808 -0.02614 0.14676 -0.03211 0.05482 -0.00436 40 -0.02072 0.00821 0.02077 0.03384 -0.00656 0.01404 41 0.00090 -0.01852 -0.07064 0.01136 -0.02147 0.00854 42 0.08682 -0.04273 -0.10513 -0.01473 0.01069 0.01833 43 0.06197 -0.02254 0.03816 0.00262 -0.00845 -0.03711 44 0.03426 -0.02777 -0.02326 -0.00193 -0.03022 -0.03938 45 -0.07835 0.10285 -0.03746 0.02665 0.02157 0.11721 46 0.04383 0.03294 0.02352 0.02125 0.01665 0.00092 47 0.03804 0.03011 -0.01463 0.00442 -0.02368 -0.00941 48 -0.02013 -0.04154 0.00177 -0.01495 -0.01212 -0.01396 49 0.06678 0.03525 0.04997 0.03593 -0.01812 0.03848 50 0.04551 0.02448 -0.00611 0.01871 -0.04910 0.02232 51 -0.05417 -0.02747 -0.04044 -0.05865 0.07640 -0.12587 52 0.02554 0.05838 0.01106 0.01825 0.03532 -0.03989 53 0.03987 0.06056 -0.01508 0.00325 -0.00555 -0.05052 54 0.02242 -0.11096 0.03549 -0.01022 -0.06690 0.09632 55 -0.09775 -0.06774 0.01236 -0.07898 -0.14925 -0.00442 56 0.03032 -0.00001 -0.01254 -0.01021 -0.00456 0.02534 57 0.02337 0.04324 0.00829 0.06002 0.00053 -0.03889 58 -0.08729 -0.05723 0.02053 -0.07407 -0.14193 -0.01151 59 0.02153 -0.01193 -0.02755 -0.01079 -0.00324 0.03815 60 -0.04563 0.00060 0.02545 0.00522 -0.11642 -0.04907 61 -0.08083 -0.05104 0.02844 -0.07240 -0.14144 -0.01879 62 0.03011 0.00117 -0.01246 -0.01019 -0.00513 0.02207 63 0.02831 0.03406 0.01096 0.06790 0.01063 -0.01147 64 0.01500 -0.00209 -0.01014 0.01635 0.02585 0.02681 65 0.02225 -0.00969 -0.03778 -0.00149 -0.00934 -0.00922 66 -0.02703 -0.02228 0.00119 0.03209 -0.07869 -0.05455 67 0.06471 -0.00623 0.04668 0.01285 -0.02551 -0.00612 68 0.03926 -0.01190 -0.01541 0.00667 -0.04091 -0.01909 69 -0.07970 0.06969 -0.05117 -0.00755 0.05676 0.04001 13 14 15 16 17 18 Frequency 174.59 199.00 203.24 239.04 250.83 330.99 1 0.10590 -0.00739 0.02031 -0.00823 0.02062 0.00499 2 0.03334 -0.03714 0.00587 0.00147 0.00407 0.01665 3 0.05676 0.02209 -0.01405 -0.00145 0.00731 0.01456 4 0.04293 -0.01314 -0.00073 0.00249 0.00813 0.04306 5 -0.01536 -0.04522 -0.00186 0.00901 -0.00338 0.03518 6 0.01992 0.00100 -0.00351 -0.00056 -0.00251 -0.00221 7 0.04368 -0.01555 0.00787 0.00396 -0.00588 0.03237 8 -0.10060 -0.06613 -0.02695 0.02244 -0.02484 0.08757 9 0.03025 0.00793 -0.02494 -0.00692 0.03324 0.01946 10 -0.01572 -0.01454 -0.02691 0.00950 0.01594 0.05606 11 0.01709 -0.03618 0.00670 0.00310 -0.00054 0.00419 12 -0.02056 -0.01980 0.02127 0.00463 -0.04915 -0.03511 13 -0.01499 -0.02216 -0.00387 -0.00460 0.02699 -0.01382 14 0.01967 -0.01799 0.00163 -0.00527 0.00649 -0.03014 15 -0.02592 0.00805 -0.03913 0.01133 -0.06799 -0.02164 16 -0.02243 -0.02865 -0.00612 -0.00384 0.03185 -0.01218 17 0.01463 -0.03896 0.04613 -0.02605 -0.00104 -0.11382 18 -0.05507 -0.02502 -0.03147 0.01019 -0.04923 -0.03779 19 0.03669 0.04112 -0.00911 0.00210 -0.04750 -0.00499 20 0.05225 0.04713 -0.15998 -0.03185 0.07638 -0.02779 21 -0.02296 0.01465 -0.05208 0.00980 -0.06829 -0.02613 22 -0.02523 -0.03681 0.02025 -0.01361 0.02555 -0.08007 23 0.01987 -0.02385 0.03018 0.00147 -0.00403 -0.03781 24 0.00160 0.04123 -0.08920 0.01022 -0.04965 0.02707 25 -0.02043 -0.01831 -0.00086 -0.00620 0.00029 -0.05887 26 0.01662 -0.03508 0.00608 0.00089 -0.01612 -0.04779 27 0.00199 -0.01115 -0.03132 0.00055 0.00968 0.01737 28 -0.02135 -0.00989 -0.01671 0.00708 -0.03998 -0.00145 29 0.01631 -0.02618 0.00158 0.00582 -0.02769 -0.01839 30 -0.01446 -0.05552 -0.01076 -0.01203 0.11269 0.05068 31 -0.02031 0.00722 -0.02703 0.01572 -0.04655 0.04130 32 0.02580 -0.03336 0.00555 0.00333 -0.01705 -0.01517 33 -0.02427 -0.06275 0.02241 -0.01349 0.10427 0.00126 34 -0.02518 -0.02382 -0.02243 0.00567 -0.01867 0.02345 35 -0.03680 0.03218 0.01328 -0.00418 -0.00184 -0.01198 36 -0.00825 -0.01096 -0.00407 -0.00169 0.02356 0.02065 37 0.01891 -0.07812 -0.03400 0.01841 -0.04612 0.03942 38 -0.06653 0.06606 0.01839 -0.01423 0.02025 -0.02125 39 0.00661 -0.00284 0.00211 0.00724 -0.03383 0.00004 40 -0.07451 0.01490 -0.01349 -0.01024 0.03915 0.03297 41 -0.06357 0.06316 0.01581 -0.01190 0.01406 -0.01396 42 -0.02331 0.03569 -0.00877 0.00001 -0.02319 -0.00141 43 -0.01613 0.01067 -0.00876 -0.00501 0.01240 -0.05392 44 0.00707 -0.04688 -0.02288 -0.00008 -0.00826 -0.03643 45 0.02125 -0.02777 0.03769 0.00145 -0.02981 -0.05194 46 -0.01933 0.02016 0.01805 -0.00802 0.02362 -0.04375 47 0.02733 0.01637 0.03196 0.00787 -0.01312 0.00140 48 0.00214 0.01321 0.00052 0.00129 -0.00731 0.00627 49 -0.00296 0.07766 0.04328 -0.00241 0.02184 0.02622 50 0.02771 0.00473 0.00832 0.00498 -0.02256 -0.01549 51 -0.01202 -0.00046 0.04056 -0.00169 0.01790 -0.00110 52 -0.02437 0.02446 -0.00402 -0.00632 0.01077 -0.04713 53 0.03795 0.08410 0.06251 0.01530 -0.00824 0.10451 54 0.01470 -0.00057 0.06510 -0.00326 0.02011 0.00563 55 0.05714 0.09613 -0.03271 0.49540 0.02909 -0.07054 56 0.05848 0.04957 -0.20338 -0.29634 0.04682 0.00312 57 -0.05807 -0.04775 0.05799 0.01706 -0.09188 -0.01843 58 0.04837 0.05526 -0.01044 -0.02012 -0.07671 -0.00091 59 0.06378 0.10012 -0.22554 0.51530 0.22175 -0.10496 60 0.01488 0.06894 -0.07006 0.05806 -0.12376 -0.03002 61 0.04394 0.02500 0.00885 -0.45967 -0.17408 0.05822 62 0.05683 0.04197 -0.18470 -0.33567 0.02886 0.01046 63 -0.02333 0.02787 -0.15517 -0.04542 0.01457 -0.02946 64 -0.02050 0.02504 -0.03347 0.02322 -0.09693 0.03000 65 0.02705 -0.03052 0.00589 0.00526 -0.02524 -0.02494 66 -0.02559 -0.08701 0.03738 -0.02350 0.18369 -0.01209 67 -0.00723 0.01457 -0.00295 -0.00423 0.01343 -0.06787 68 0.01531 -0.03116 -0.01019 0.00061 -0.00424 -0.03175 69 0.01332 -0.01500 0.03799 0.00365 -0.04020 -0.06345 19 20 21 22 23 24 Frequency 336.66 358.25 368.12 396.58 427.00 472.45 1 -0.07712 0.01092 -0.00148 -0.00451 -0.00715 0.00194 2 -0.12115 0.03365 0.03442 -0.04948 -0.00020 -0.00896 3 -0.00748 -0.01677 0.02646 -0.00055 0.00012 -0.00744 4 -0.01171 -0.05258 -0.01407 0.02952 -0.00436 0.00436 5 -0.08347 0.00154 0.00489 -0.01651 -0.00203 -0.00268 6 -0.01282 0.00097 -0.04084 0.01968 -0.01003 0.00904 7 -0.02165 -0.04140 -0.03634 0.03552 -0.00983 0.01119 8 -0.04891 -0.07968 -0.04405 0.02761 -0.01595 0.00797 9 0.00680 -0.02056 0.00676 0.00631 0.00151 0.00159 10 0.03553 -0.07535 0.00635 0.03008 0.01048 0.01128 11 -0.05366 0.02499 0.00585 -0.01936 0.00325 -0.00023 12 -0.03940 0.03800 -0.08094 0.02480 -0.02633 -0.01753 13 0.02848 -0.05194 0.00019 0.03126 0.00341 0.02968 14 -0.02095 0.01942 0.02626 0.01372 0.00607 0.00689 15 -0.02094 -0.01620 0.00329 0.01856 -0.01752 -0.04869 16 0.03084 -0.05934 0.00164 0.03637 0.00329 0.02418 17 -0.03275 0.05464 0.01824 0.01383 -0.02281 -0.04210 18 -0.01136 -0.03798 0.00758 0.04078 -0.02612 -0.08634 19 -0.00633 -0.01023 0.00720 -0.00004 -0.01532 -0.02188 20 0.00497 0.01852 -0.06246 0.02741 -0.01373 -0.02198 21 -0.02120 -0.02008 -0.00533 0.02755 -0.02664 -0.08041 22 0.00354 -0.01810 0.00803 0.01977 -0.03131 -0.03339 23 0.01991 -0.00163 0.02030 0.06602 0.00590 -0.02837 24 -0.01283 -0.01631 0.04680 -0.06192 0.04211 0.13212 25 0.00191 0.00328 0.00141 0.00832 -0.01887 0.00869 26 0.05168 -0.02358 0.00695 -0.01452 -0.02363 -0.00095 27 0.01352 -0.02055 0.07099 -0.05036 0.02152 0.01770 28 0.00170 0.04386 -0.02869 0.00901 -0.01399 0.03841 29 0.04448 -0.01887 -0.02467 -0.04586 0.00951 -0.00064 30 0.03098 -0.01594 0.09998 -0.02880 0.00997 -0.10231 31 0.01701 -0.04402 0.01860 0.02728 -0.00655 -0.02919 32 0.01206 0.00946 -0.00987 -0.04931 -0.00053 -0.00089 33 0.00907 0.01416 -0.09948 0.01852 0.02078 0.06820 34 0.02478 0.08614 -0.00073 -0.00229 -0.00041 0.00914 35 0.02326 -0.01241 -0.03293 -0.04789 0.05895 -0.02546 36 0.01093 0.01596 0.02927 -0.00494 0.00205 -0.03651 37 0.08367 0.08168 -0.04030 -0.06442 0.06909 -0.03690 38 -0.01182 -0.00624 -0.00514 -0.01359 0.01861 -0.00347 39 0.00503 0.03088 -0.02904 -0.00242 0.01744 0.01016 40 -0.01375 0.12549 0.06297 0.05627 -0.05168 0.01750 41 -0.00037 0.01055 -0.00968 -0.02046 0.03782 -0.01246 42 -0.01100 0.03678 0.00955 0.01842 -0.01896 0.02140 43 -0.02924 -0.02279 0.03755 0.03393 0.15715 -0.01246 44 0.07285 -0.02258 0.04527 -0.04049 -0.08035 0.02151 45 0.00490 0.00051 -0.02498 0.01399 0.02772 0.00031 46 -0.00453 -0.02344 -0.00377 -0.03837 -0.04733 0.00228 47 0.02622 0.00648 0.02843 0.07424 0.01456 0.01178 48 0.00068 -0.00894 0.01922 -0.02171 0.00964 0.07426 49 -0.00685 -0.02138 -0.04252 -0.09625 -0.02660 -0.01883 50 0.03219 -0.00022 0.05189 0.06863 -0.01105 0.07451 51 0.01284 -0.00430 -0.00320 0.00944 -0.01646 -0.02468 52 -0.01047 -0.02702 0.00823 -0.05073 -0.04187 0.04311 53 0.05773 0.01964 -0.01974 0.03512 0.00242 -0.01471 54 0.01297 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-0.00960 47 -0.01308 0.00584 -0.00262 -0.00280 -0.01024 -0.03397 48 0.00702 0.01139 0.00091 -0.00369 -0.00683 -0.01032 49 -0.03283 -0.02441 0.00302 0.00719 -0.00390 0.01271 50 -0.04675 -0.05177 0.01125 0.02004 0.00163 0.05831 51 -0.02831 -0.02632 0.00348 0.01154 0.02629 0.02085 52 0.03710 0.06572 -0.00316 -0.01517 -0.00292 -0.03473 53 0.01965 0.00254 -0.00493 -0.00481 0.00210 0.00377 54 0.01828 0.02591 -0.00187 -0.00670 -0.00338 -0.01254 55 0.07498 -0.03823 -0.03228 -0.03464 0.01491 0.01369 56 -0.06532 -0.02889 -0.02426 -0.02375 -0.00432 -0.10886 57 0.05626 0.17860 0.18868 0.17576 -0.01191 0.34607 58 0.03872 -0.02116 -0.01675 -0.01732 0.00531 0.00067 59 -0.08246 -0.03198 -0.03008 -0.02417 -0.00726 -0.12372 60 0.10435 -0.04955 0.02165 -0.01764 0.03057 -0.05325 61 0.06023 -0.04310 -0.03744 -0.04168 0.01077 -0.04067 62 -0.01620 -0.03331 -0.02804 -0.02881 0.00133 -0.06615 63 -0.35859 -0.00699 0.05718 0.04617 -0.03471 -0.31193 64 0.22688 0.01844 -0.17523 0.29654 -0.02596 0.19557 65 0.09651 -0.07232 -0.03396 -0.02160 -0.00131 0.17620 66 0.05906 -0.04637 0.44645 -0.57879 0.07038 0.17252 67 0.03753 0.09965 0.00080 0.01869 0.33324 -0.06211 68 0.00725 0.07009 0.01296 0.02689 0.24988 -0.03196 69 -0.00408 0.09399 -0.00257 -0.10055 -0.85518 0.04378 43 44 45 46 47 48 Frequency 1076.38 1098.20 1146.44 1182.61 1231.46 1263.72 1 0.00509 0.01427 0.01482 -0.00339 0.01895 -0.01986 2 -0.00540 -0.02252 -0.02324 0.00460 -0.05537 0.06649 3 0.00224 0.00829 0.00838 -0.00193 0.01292 -0.01438 4 0.00359 -0.00122 -0.01108 -0.00116 0.03395 -0.05644 5 -0.00151 -0.00805 -0.00757 0.02126 0.05001 -0.11731 6 0.00717 -0.00328 -0.00191 -0.00065 0.00847 -0.01161 7 -0.01326 -0.02308 -0.01373 0.00980 -0.05085 0.05963 8 0.00164 0.00237 0.00119 -0.00423 -0.00845 0.01811 9 -0.00801 -0.00871 -0.00638 0.00426 -0.02029 0.02235 10 0.01954 0.01234 0.03035 -0.01342 -0.00685 0.03225 11 0.01125 0.07688 0.07485 -0.06145 0.08791 0.03367 12 -0.02969 0.02760 -0.00561 -0.01994 -0.00617 0.00990 13 -0.09469 0.06098 0.00153 0.01800 -0.01028 -0.01197 14 -0.01324 -0.06411 0.04546 0.00358 -0.01600 -0.00420 15 0.12407 0.03742 0.02342 0.02280 0.00446 -0.00608 16 -0.17094 0.10416 0.00188 -0.00838 0.02132 -0.00768 17 -0.05292 -0.37237 0.26960 0.50373 -0.08633 -0.01201 18 -0.16773 0.12091 0.09467 0.06815 0.10168 0.00596 19 0.10041 -0.01215 0.00735 0.00387 0.01617 0.00921 20 0.01124 0.07736 -0.02529 -0.00502 0.00203 0.00853 21 -0.05280 -0.01171 -0.01041 -0.00514 -0.00765 0.00789 22 -0.01287 -0.02151 -0.01361 0.01764 0.08842 0.03012 23 0.02531 -0.04302 -0.10147 -0.10865 -0.08657 -0.03553 24 -0.03802 -0.04615 -0.02071 -0.01231 0.00806 -0.00242 25 0.00670 -0.03358 -0.01468 -0.09544 -0.01560 -0.00100 26 -0.00183 0.00904 0.03204 -0.00439 -0.05082 -0.01612 27 0.00372 -0.00927 -0.00074 -0.03455 -0.01664 -0.00297 28 0.02204 0.03241 -0.07291 0.09838 -0.07765 0.01976 29 -0.00042 -0.00706 0.04267 0.00010 -0.07614 0.04697 30 0.00328 0.00350 -0.02165 0.02686 -0.02939 0.01075 31 0.01035 -0.02836 0.01763 0.02249 0.00478 -0.02594 32 -0.00455 0.01441 -0.03984 0.01457 0.02554 -0.03176 33 0.00286 -0.00546 0.00873 0.00692 0.00153 -0.00958 34 -0.00030 -0.00542 0.00714 -0.00013 -0.01772 -0.12276 35 -0.00082 -0.00696 0.00432 -0.00706 0.01089 0.03208 36 -0.00147 0.00084 -0.00046 0.00012 -0.00379 -0.03870 37 -0.00496 -0.00259 0.00522 -0.01703 0.02477 0.04037 38 -0.00853 -0.00704 0.01705 -0.02690 0.02732 0.03971 39 -0.00023 -0.00038 0.00063 -0.00242 0.00446 0.00724 40 -0.00291 -0.00260 0.01613 -0.01378 0.00972 0.05150 41 0.00861 0.01427 -0.03109 0.02993 -0.02520 -0.07188 42 -0.00132 -0.00222 0.00808 -0.00719 0.00543 0.02282 43 0.00459 0.01393 0.02389 -0.00241 -0.00812 -0.00904 44 0.00705 0.01924 -0.01306 0.03648 0.04572 0.00101 45 0.00715 0.01082 0.00417 0.00771 0.00817 -0.00111 46 0.01398 -0.00891 0.02424 -0.00745 -0.01078 0.01227 47 -0.01206 -0.01462 -0.12411 0.06758 0.08589 0.04532 48 0.00956 -0.00440 -0.03023 0.01652 0.02205 0.01847 49 -0.00753 0.00582 0.00827 0.01952 0.01429 0.00323 50 -0.00672 0.02533 0.10137 -0.00932 -0.02132 -0.01537 51 -0.00398 0.01089 0.03189 0.00461 -0.00053 -0.00249 52 0.00366 0.00679 -0.03670 -0.01935 -0.03072 -0.02095 53 0.00163 0.00231 0.01568 -0.01235 -0.00928 -0.00489 54 -0.00109 0.00236 -0.00646 -0.01193 -0.01591 -0.01038 55 -0.17531 0.05706 -0.01055 -0.00807 -0.02094 -0.01432 56 0.01978 -0.10035 0.01911 0.01258 -0.00371 0.00749 57 0.20323 0.25520 -0.07471 -0.02363 0.04330 0.02822 58 -0.06438 0.01768 0.00747 -0.00444 0.00425 -0.00797 59 0.02598 -0.14074 0.05307 0.02492 0.00214 -0.02483 60 -0.50974 0.02332 0.00279 -0.02223 -0.03418 -0.05016 61 -0.17311 0.00005 0.00663 -0.00244 -0.01769 -0.03525 62 -0.06979 -0.04175 0.02495 0.00009 -0.00204 -0.03203 63 0.17419 -0.34155 0.11587 0.01893 0.04432 -0.02834 64 -0.07129 -0.32335 -0.02242 -0.21037 0.23568 0.01485 65 -0.04249 -0.20763 -0.07009 -0.13586 0.19272 -0.00433 66 0.04566 -0.20743 -0.00835 -0.04810 0.12208 -0.02576 67 0.02079 0.03260 -0.03264 0.17347 0.06597 0.06338 68 0.02546 0.03720 0.02417 0.10952 0.02695 0.01383 69 -0.05052 0.02076 0.06193 0.08457 0.01712 0.00811 49 50 51 52 53 54 Frequency 1276.66 1336.19 1347.29 1356.64 1374.54 1391.57 1 0.01195 0.01050 -0.00114 0.00173 0.00462 0.00870 2 -0.02957 -0.03712 -0.00668 -0.01033 -0.00210 -0.01467 3 0.00721 0.00749 0.00012 0.00176 0.00234 0.00485 4 0.02216 0.03313 0.03234 0.02059 -0.02340 -0.03992 5 0.05959 0.06713 0.02431 0.02588 0.01541 -0.00722 6 0.00480 0.00908 0.01036 0.00576 -0.01152 -0.01579 7 -0.03317 -0.02916 -0.01372 -0.00599 0.00956 0.03216 8 -0.00947 -0.00955 -0.00231 -0.00160 -0.00342 0.00677 9 -0.01261 -0.01133 -0.00573 -0.00217 0.00450 0.01336 10 0.01561 -0.03382 -0.05428 -0.04698 0.03710 -0.06400 11 -0.01345 -0.01674 -0.03286 -0.03363 -0.06086 0.08649 12 0.00872 -0.01941 -0.00221 -0.01193 0.02595 -0.03621 13 -0.04704 0.03031 -0.04006 0.01524 -0.02466 0.01408 14 -0.08199 0.00436 0.04718 0.09661 0.08661 -0.06061 15 -0.04299 0.03816 -0.06936 0.04390 -0.00426 0.01462 16 -0.05973 -0.05371 0.18398 -0.05685 -0.00074 -0.02309 17 0.15569 0.06136 -0.23693 -0.46174 -0.24181 0.01782 18 -0.03852 -0.24552 0.67438 -0.37304 -0.00648 -0.08598 19 0.00198 -0.02131 0.05587 -0.02863 0.00936 -0.00566 20 0.01991 -0.00822 -0.01117 -0.02368 -0.02731 0.00970 21 0.00606 0.01577 -0.00374 -0.03144 0.08053 0.06996 22 0.10964 -0.03780 -0.00534 0.05885 0.04200 0.04223 23 0.04907 -0.00597 -0.00120 -0.05256 -0.05744 0.01862 24 0.06324 -0.02018 0.00705 -0.00756 -0.00579 0.01969 25 0.00629 -0.00109 -0.01737 -0.01647 0.01256 -0.03969 26 0.09048 0.04517 0.04827 0.03108 -0.02638 0.05075 27 0.02350 0.01226 0.00535 0.00222 0.00044 -0.00411 28 -0.03667 0.08113 0.07477 0.03616 -0.05782 0.04711 29 0.05563 -0.05154 0.01478 0.07107 0.03124 0.00561 30 -0.01127 0.02041 0.02447 0.01446 -0.01591 0.01471 31 0.03940 0.00082 -0.01574 -0.01079 0.01724 -0.00676 32 -0.01147 0.00698 -0.03520 -0.04985 0.03339 -0.06707 33 0.01303 -0.00127 -0.00708 -0.00494 0.00495 -0.00152 34 -0.03204 -0.12303 -0.02911 0.00454 0.01185 0.04417 35 -0.00938 0.01630 0.01086 0.01071 -0.02181 0.02123 36 -0.00935 -0.03574 -0.00929 -0.00123 0.00484 0.01055 37 0.01655 0.04128 0.00092 -0.01222 0.00299 -0.02674 38 0.02344 0.03629 -0.00313 -0.01453 0.00981 -0.03290 39 0.00265 0.00775 -0.00009 -0.00219 0.00054 -0.00522 40 0.01871 0.03038 0.00538 0.00263 -0.00094 -0.01365 41 -0.02543 -0.04139 -0.00678 -0.00287 0.00410 0.01395 42 0.00825 0.01339 0.00244 0.00164 -0.00091 -0.00514 43 -0.03196 0.01473 -0.00494 -0.01901 0.00654 -0.01774 44 -0.07087 -0.00822 -0.02153 -0.02040 0.00793 -0.02353 45 -0.03237 0.00291 -0.00873 -0.01293 0.00471 -0.01336 46 0.00656 -0.08109 -0.00235 0.03987 -0.05580 0.00335 47 0.01242 -0.03023 -0.01994 0.00804 0.02253 -0.01882 48 0.00614 -0.03830 -0.00730 0.01817 -0.01378 -0.00405 49 -0.00101 0.00549 0.00185 0.00279 0.00727 0.00489 50 -0.01426 0.02348 0.00847 0.00028 0.00322 0.00483 51 -0.00555 0.00968 0.00274 0.00062 0.00438 0.00346 52 -0.02471 0.06313 0.00110 -0.04521 0.02295 -0.00907 53 0.00217 0.00111 0.00167 0.00024 -0.00240 0.00414 54 -0.00876 0.02500 0.00127 -0.01715 0.00739 -0.00254 55 0.01703 0.00875 -0.10131 -0.00310 -0.01541 0.10235 56 -0.02024 0.02919 0.04602 -0.05634 0.18098 0.10896 57 0.06343 -0.08869 0.04717 0.02064 -0.30879 -0.25639 58 0.00111 -0.02602 0.00028 0.04409 -0.13284 -0.10419 59 -0.06081 0.04806 0.05877 0.05538 0.12563 -0.07693 60 -0.00701 0.00172 -0.14504 0.20827 -0.34017 -0.27418 61 -0.03111 0.05364 -0.05702 0.05174 0.09463 0.02230 62 -0.02127 0.00513 -0.03957 0.08515 -0.09071 -0.09514 63 -0.04656 -0.07678 0.10102 0.13024 -0.27896 -0.28815 64 -0.27563 0.07469 0.08717 0.02153 -0.20904 0.27341 65 -0.22769 0.06346 0.02737 -0.03405 -0.11774 0.12408 66 -0.09692 0.04899 0.02525 0.01039 -0.08245 0.11632 67 0.02228 -0.07929 0.04553 0.14853 -0.05965 0.12779 68 0.00166 -0.04554 0.04623 0.11350 -0.07079 0.11070 69 0.03303 -0.04977 0.04371 0.09795 -0.04228 0.08920 55 56 57 58 59 60 Frequency 1425.72 1433.01 1471.00 1484.30 1507.05 1516.94 1 -0.00563 0.01808 -0.01948 -0.03090 -0.02436 -0.00861 2 0.01557 -0.04490 0.02979 0.04345 0.03708 0.00934 3 -0.00383 0.01159 -0.01092 -0.01685 -0.01333 -0.00446 4 -0.00795 0.00575 0.07009 0.12169 0.08420 0.04557 5 -0.01935 0.08681 -0.03430 -0.05635 -0.04606 -0.00787 6 -0.00156 -0.00502 0.03272 0.05650 0.03946 0.02064 7 0.00275 -0.01743 -0.03889 -0.06809 -0.04469 -0.02830 8 -0.00033 -0.01087 -0.00036 -0.00025 0.00029 -0.00222 9 0.00110 -0.00569 -0.01771 -0.03108 -0.02090 -0.01287 10 0.03758 -0.00067 0.00793 0.01972 0.01532 0.01459 11 -0.03296 -0.03783 -0.00552 0.02643 -0.00392 0.00190 12 0.01955 0.00546 0.00199 0.00259 0.00380 0.00536 13 -0.01746 0.01834 -0.01287 0.00740 -0.00629 0.01929 14 0.02639 -0.00557 -0.01350 -0.01750 0.03595 -0.00084 15 -0.01087 0.00319 -0.00995 0.00653 0.00257 0.00623 16 -0.01329 0.02506 -0.01519 -0.00096 -0.00370 0.00172 17 -0.10791 0.06508 -0.00346 0.11231 -0.01829 0.03454 18 -0.05209 0.04423 -0.03967 -0.01215 -0.02137 -0.07774 19 -0.00736 -0.01188 -0.00509 -0.01913 -0.01037 0.04545 20 -0.01065 0.01374 -0.01663 -0.02493 0.04010 0.00117 21 0.01543 0.03165 0.00274 0.02579 0.01142 0.00889 22 0.02347 -0.08558 0.06330 -0.04240 0.01014 -0.01262 23 0.05539 0.03090 0.05723 -0.02160 -0.02061 0.00242 24 0.02638 -0.02283 0.04318 -0.02184 -0.00088 -0.00325 25 -0.06580 0.04363 -0.05545 0.03479 -0.00400 0.00649 26 0.02216 -0.08678 -0.07549 0.03324 0.01265 -0.00587 27 -0.02214 -0.00296 -0.04025 0.02183 0.00191 0.00145 28 0.01939 0.00687 0.00337 0.00567 0.00067 0.00271 29 -0.14195 0.05640 -0.00484 0.01938 -0.00339 0.00663 30 -0.00385 0.00773 0.00240 0.00128 -0.00102 0.00097 31 0.01283 -0.01894 -0.00776 -0.04232 -0.01662 -0.02151 32 0.08749 -0.00900 0.01222 -0.03373 -0.00326 -0.00700 33 0.00359 -0.00706 -0.00073 -0.01476 -0.00530 -0.00770 34 -0.03884 -0.03617 0.02017 0.00087 0.00674 -0.00038 35 -0.04949 0.05495 0.14333 -0.05703 -0.00514 -0.00880 36 -0.00443 -0.01672 -0.00721 0.00551 0.00268 0.00067 37 0.03241 -0.00154 -0.03728 0.01044 -0.00106 0.00121 38 0.03816 -0.01072 -0.06429 0.02125 -0.00020 0.00266 39 0.00590 0.00038 -0.00597 0.00156 -0.00027 0.00025 40 -0.00699 0.02433 0.02133 -0.01025 -0.00309 -0.00149 41 0.01630 -0.03898 -0.05430 0.02548 0.00509 0.00462 42 -0.00469 0.01204 0.01356 -0.00600 -0.00133 -0.00082 43 -0.01075 0.00693 0.00657 -0.00877 0.00051 -0.00303 44 0.01313 0.02949 0.03420 -0.01772 -0.00305 0.00110 45 -0.00115 0.01082 0.01031 -0.00767 -0.00110 -0.00092 46 0.08495 0.11910 -0.03124 0.03678 -0.02700 0.02354 47 -0.07806 -0.00085 -0.05090 0.02984 0.00445 -0.00255 48 0.00935 0.04435 -0.02710 0.02254 -0.00888 0.00868 49 0.00173 -0.01670 0.01163 -0.00867 0.00344 -0.00233 50 0.01973 -0.01230 0.01716 -0.01424 0.00274 -0.00091 51 0.00517 -0.01148 0.00955 -0.00805 0.00195 -0.00163 52 -0.05875 -0.06178 0.01002 -0.01666 0.01399 -0.01357 53 0.01020 -0.00023 0.00802 -0.00416 -0.00077 0.00070 54 -0.01861 -0.02321 0.00643 -0.00818 0.00536 -0.00508 55 0.04774 0.17079 -0.05543 0.00085 0.38487 -0.45988 56 0.01473 0.00650 0.00171 -0.03119 -0.03260 0.35756 57 -0.09252 -0.15424 0.02233 0.02345 -0.28585 -0.19168 58 -0.02713 -0.05014 -0.02072 -0.09316 -0.00425 0.13113 59 0.00810 -0.14171 0.16306 0.30339 -0.57544 -0.01713 60 -0.05712 -0.15022 -0.00715 -0.15156 -0.10509 0.32107 61 0.04744 0.02138 0.11170 0.31410 -0.25592 -0.42487 62 0.00963 -0.01393 0.03979 0.10642 -0.04777 -0.36608 63 -0.04448 -0.11053 -0.04903 -0.19516 0.23747 -0.24536 64 -0.04819 -0.02131 -0.09659 0.05193 -0.02610 0.01076 65 0.04757 -0.01869 -0.05014 0.02089 -0.01333 0.01082 66 -0.01773 -0.02306 -0.05120 0.00905 -0.01511 -0.00279 67 0.16680 -0.01938 0.02286 0.02360 -0.00335 0.02341 68 0.18809 0.00078 0.04297 0.01160 -0.00604 0.02456 69 0.11897 -0.00945 0.03152 0.01047 0.00162 0.01908 61 62 63 64 65 66 Frequency 1550.00 1619.49 1664.63 2806.80 3044.40 3084.69 1 -0.00123 0.01486 -0.00933 -0.00002 0.00007 -0.00032 2 -0.00302 -0.02303 0.01310 0.00044 -0.00007 0.00051 3 -0.00033 0.00828 -0.00501 -0.00006 0.00004 -0.00031 4 0.01823 -0.02195 0.01535 -0.00107 0.00010 0.00185 5 0.00656 0.04555 -0.02416 -0.00115 -0.00045 -0.00126 6 0.00735 -0.01280 0.00796 -0.00030 0.00015 0.00122 7 -0.00708 -0.00428 0.00290 0.00091 -0.00033 -0.00136 8 0.00032 -0.00716 0.00484 0.00027 0.00007 0.00035 9 -0.00323 -0.00074 0.00063 0.00039 -0.00028 -0.00044 10 -0.04450 0.12950 -0.10161 0.00071 0.00013 0.00054 11 0.01120 -0.01636 0.00619 0.00063 0.00031 -0.00056 12 -0.01911 0.05830 -0.04518 0.00041 -0.00002 0.00036 13 -0.00081 -0.02045 0.01995 0.00173 -0.00232 0.07090 14 -0.02256 -0.00072 -0.00731 -0.00063 -0.00018 0.00547 15 -0.00382 -0.01238 0.00800 -0.00089 0.00049 -0.02017 16 -0.00067 -0.03097 0.02534 -0.01396 0.01930 -0.87168 17 -0.01669 0.07930 -0.00663 0.00058 0.00127 -0.06475 18 -0.00843 -0.01488 0.04532 0.00442 -0.00458 0.23545 19 -0.00230 -0.00156 0.00185 0.00079 -0.01804 -0.02846 20 0.00196 0.00632 0.00046 -0.00015 -0.00596 -0.00000 21 -0.00245 -0.00583 0.00164 -0.00008 0.04412 -0.00344 22 0.05274 -0.00093 -0.04772 0.00856 0.00035 0.00052 23 0.05733 0.01161 0.01214 -0.00401 -0.00023 0.00092 24 0.03777 0.00467 -0.01588 0.00239 0.00006 0.00070 25 -0.06758 0.03451 0.09204 -0.00790 0.00025 -0.00041 26 -0.12423 -0.03746 -0.05591 -0.01742 0.00034 0.00003 27 -0.05446 0.00333 0.02203 -0.00792 0.00016 -0.00039 28 0.02002 0.01111 -0.05037 0.00107 0.00020 -0.00001 29 0.10830 0.02863 0.01058 0.00420 -0.00027 -0.00039 30 0.01518 0.00646 -0.01607 0.00123 -0.00006 -0.00014 31 0.00911 -0.12510 0.10699 -0.00161 0.00053 -0.00133 32 -0.03863 -0.03630 0.02697 -0.00138 0.00006 0.00198 33 0.00482 -0.05100 0.04367 -0.00073 0.00019 -0.00034 34 -0.03135 0.00693 -0.01627 -0.00099 0.00037 -0.00011 35 -0.12373 -0.01697 -0.00929 -0.00458 0.00012 0.00010 36 -0.00113 0.00430 -0.00461 -0.00006 0.00009 -0.00003 37 0.02780 0.00146 0.00897 0.00106 -0.00016 0.00001 38 0.05181 0.00531 0.01145 0.00256 -0.00017 -0.00003 39 0.00524 0.00020 0.00201 0.00034 -0.00003 -0.00007 40 -0.00677 -0.00341 0.00512 -0.00023 -0.00011 0.00004 41 0.03621 0.01018 -0.00625 0.00111 0.00009 -0.00006 42 -0.00648 -0.00207 0.00191 -0.00018 -0.00003 -0.00005 43 0.02275 -0.03819 -0.04524 0.04408 0.00017 -0.00037 44 0.04730 0.00579 0.00849 -0.03682 -0.00010 0.00029 45 0.02286 -0.01294 -0.01568 0.00635 0.00005 -0.00035 46 -0.01529 -0.05737 -0.03352 -0.00457 -0.00119 0.00109 47 -0.04395 -0.01778 -0.01131 0.02023 0.00135 -0.00035 48 -0.01934 -0.02686 -0.01616 0.00436 -0.00002 0.00066 49 0.00989 0.01508 0.00949 -0.00523 0.00013 -0.00012 50 0.01695 0.00281 -0.00220 -0.01119 -0.00041 0.00010 51 0.00950 0.00645 0.00269 -0.00495 -0.00006 -0.00041 52 0.00262 0.03159 0.02189 0.00078 0.00061 -0.00051 53 0.00723 0.00157 0.00002 -0.00336 -0.00029 -0.00035 54 0.00372 0.01284 0.00840 -0.00072 0.00002 -0.00035 55 0.01187 0.01305 -0.00144 -0.00070 -0.20465 0.05374 56 -0.01787 -0.03268 0.00598 -0.00264 -0.37933 0.11843 57 0.01728 0.05197 -0.00955 -0.00147 -0.18314 0.05360 58 0.00271 0.00373 0.00027 -0.00743 0.67224 0.21648 59 -0.01078 -0.01120 -0.00446 -0.00066 0.04583 0.01553 60 0.00363 0.00445 -0.00217 0.00251 -0.21132 -0.06830 61 -0.00016 0.00253 -0.00703 -0.00203 -0.25433 0.07496 62 0.00753 0.02035 -0.00630 0.00385 0.40462 -0.13414 63 0.01504 0.03122 -0.00245 -0.00024 -0.13351 0.04367 64 0.07095 0.07268 -0.08048 0.00110 0.00040 0.00950 65 -0.00929 0.10984 -0.10915 0.00242 -0.00239 -0.01860 66 0.02486 0.01567 -0.02167 0.00020 -0.00024 0.00295 67 -0.05620 0.34944 0.38385 -0.58160 -0.00214 0.00522 68 -0.08456 0.30257 0.35980 0.76429 0.00090 -0.01056 69 -0.05413 0.22529 0.25651 -0.01281 -0.00199 -0.00100 67 68 69 Frequency 3099.04 3114.13 3242.10 1 0.00004 0.00032 0.00062 2 -0.00008 -0.00054 0.00061 3 0.00002 0.00022 0.00021 4 0.00011 -0.00092 -0.00194 5 -0.00013 0.00044 -0.00029 6 0.00008 -0.00046 -0.00087 7 -0.00010 0.00043 0.00101 8 0.00033 0.00021 0.00023 9 -0.00016 -0.00006 0.00045 10 0.00000 -0.00000 0.00338 11 -0.00016 -0.00009 -0.00005 12 0.00028 0.00013 0.00146 13 0.02551 -0.00040 -0.00223 14 0.00186 0.00115 -0.00055 15 -0.00708 0.00022 0.00086 16 -0.29922 0.00502 0.03280 17 -0.02257 -0.00000 0.00254 18 0.08406 -0.00137 -0.00910 19 0.08184 -0.00183 -0.00288 20 0.00053 0.08810 -0.00098 21 0.01097 0.00787 -0.00060 22 -0.00021 -0.00007 -0.00021 23 0.00022 0.00003 -0.00023 24 0.00037 -0.00010 0.00004 25 -0.00029 -0.00040 -0.00039 26 0.00010 0.00026 0.00029 27 -0.00029 -0.00004 -0.00033 28 0.00004 -0.00007 -0.00059 29 -0.00018 -0.00025 -0.00189 30 -0.00001 -0.00006 -0.00022 31 -0.00226 -0.00004 -0.04168 32 0.00325 0.00108 0.06775 33 -0.00099 -0.00005 -0.01938 34 -0.00012 0.00004 0.00012 35 0.00005 0.00015 0.00163 36 -0.00002 -0.00001 0.00010 37 0.00013 -0.00008 0.00028 38 0.00014 -0.00011 0.00021 39 0.00001 -0.00002 0.00004 40 0.00007 0.00000 -0.00034 41 -0.00018 -0.00004 -0.00122 42 0.00003 0.00001 -0.00003 43 -0.00034 -0.00006 0.00033 44 0.00059 -0.00014 0.00015 45 -0.00009 -0.00003 0.00013 46 0.00002 0.00094 -0.00131 47 -0.00002 -0.00030 0.00096 48 0.00004 0.00028 -0.00022 49 0.00003 -0.00011 0.00010 50 0.00005 -0.00014 -0.00035 51 -0.00009 -0.00012 -0.00006 52 0.00017 -0.00049 0.00087 53 -0.00028 0.00017 -0.00019 54 -0.00019 0.00007 0.00029 55 -0.17559 -0.30293 0.01001 56 -0.36714 -0.55490 0.01957 57 -0.18520 -0.28687 0.01009 58 -0.57568 -0.00504 0.01892 59 -0.04175 0.01632 0.00136 60 0.19300 0.00284 -0.00607 61 -0.22861 0.33064 0.00557 62 0.40138 -0.52104 -0.00946 63 -0.14062 0.18910 0.00351 64 0.01918 0.00428 0.46388 65 -0.03501 -0.00866 -0.80443 66 0.00815 0.00180 0.21733 67 0.00651 -0.00063 -0.00013 68 -0.01262 0.00085 0.00245 69 -0.00057 0.00063 -0.00003 ---------------------------------------------------------------------------- Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -75.102 || 0.102 0.093 -0.047 2 -63.473 || 0.161 -0.032 -0.098 3 -53.026 || -0.121 0.093 -0.007 4 14.051 || 0.060 0.033 -0.175 5 39.864 || -0.046 0.081 0.062 6 44.156 || -0.029 -0.146 -0.128 7 53.294 || 0.137 0.216 0.083 8 90.277 || -0.066 0.028 0.306 9 106.497 || -0.129 0.329 -0.051 10 111.204 || -0.229 -0.020 0.197 11 130.934 || 0.369 0.132 -0.118 12 149.541 || 0.237 0.110 -0.104 13 174.589 || 0.042 0.114 -0.104 14 198.999 || 0.044 -0.174 -0.136 15 203.241 || -0.003 0.044 -0.101 16 239.035 || 0.042 0.118 0.039 17 250.827 || 0.095 -0.007 0.073 18 330.987 || -0.105 0.108 0.023 19 336.657 || 0.014 -0.142 -0.072 20 358.247 || -0.255 0.037 -0.061 21 368.119 || 0.236 0.044 -0.064 22 396.583 || 0.358 0.377 0.163 23 427.001 || 0.349 0.051 0.228 24 472.453 || -0.415 -0.222 0.012 25 503.091 || -0.059 0.138 0.008 26 524.826 || -0.155 0.240 -0.256 27 577.665 || 0.458 -0.075 0.095 28 679.642 || 0.197 0.113 0.038 29 699.425 || -0.219 -0.714 -0.228 30 715.184 || -0.329 -0.583 -0.196 31 726.748 || 0.107 0.085 -0.075 32 769.754 || 0.096 0.109 -0.502 33 775.415 || -0.306 -0.112 0.312 34 782.251 || -0.406 -0.431 -0.326 35 798.552 || -0.116 -0.649 0.339 36 814.314 || 0.800 -0.355 0.233 37 867.967 || -0.260 0.764 0.127 38 931.669 || 0.276 1.405 0.223 39 981.845 || -0.240 -0.778 -0.040 40 989.302 || -0.379 -0.039 0.614 41 1021.913 || -0.951 -0.238 1.121 42 1045.171 || 1.605 -0.253 0.542 43 1076.377 || 0.750 -0.534 0.365 44 1098.201 || -0.691 -0.967 -0.382 45 1146.436 || 0.765 -2.360 -0.317 46 1182.610 || -1.093 2.632 0.076 47 1231.463 || -0.263 3.351 0.268 48 1263.724 || -5.038 -2.564 -1.651 49 1276.660 || -0.063 2.337 0.290 50 1336.188 || 3.487 -2.781 1.101 51 1347.287 || -0.022 1.252 -0.016 52 1356.636 || 0.973 1.027 0.638 53 1374.536 || 1.639 -0.256 0.759 54 1391.568 || 0.169 0.847 -0.214 55 1425.717 || 0.434 -0.491 0.130 56 1433.009 || 2.065 -0.425 0.046 57 1471.002 || 0.008 0.305 -0.416 58 1484.303 || 1.943 -1.595 0.907 59 1507.050 || 0.266 -0.531 0.244 60 1516.943 || 0.218 -0.646 0.140 61 1550.004 || 1.291 3.172 0.759 62 1619.486 || -0.297 -1.467 -0.225 63 1664.631 || 2.661 0.076 1.077 64 2806.800 || -1.098 2.205 -0.123 65 3044.400 || -0.151 -0.245 0.634 66 3084.688 || -0.511 -0.292 -0.489 67 3099.039 || 1.030 -0.148 0.232 68 3114.132 || -0.073 0.462 0.054 69 3242.103 || 1.128 -0.195 0.379 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 -75.102 || 0.000926 0.021 0.902 0.093 2 -63.473 || 0.001581 0.036 1.541 0.159 3 -53.026 || 0.001011 0.023 0.986 0.102 4 14.051 || 0.001531 0.035 1.492 0.154 5 39.864 || 0.000542 0.013 0.528 0.054 6 44.156 || 0.001665 0.038 1.623 0.167 7 53.294 || 0.003128 0.072 3.049 0.314 8 90.277 || 0.004274 0.099 4.167 0.429 9 106.497 || 0.005520 0.127 5.381 0.554 10 111.204 || 0.003986 0.092 3.886 0.400 11 130.934 || 0.007253 0.167 7.071 0.728 12 149.541 || 0.003430 0.079 3.344 0.344 13 174.589 || 0.001112 0.026 1.084 0.112 14 198.999 || 0.002197 0.051 2.142 0.221 15 203.241 || 0.000524 0.012 0.511 0.053 16 239.035 || 0.000747 0.017 0.729 0.075 17 250.827 || 0.000627 0.014 0.611 0.063 18 330.987 || 0.001003 0.023 0.978 0.101 19 336.657 || 0.001104 0.025 1.076 0.111 20 358.247 || 0.003038 0.070 2.962 0.305 21 368.119 || 0.002679 0.062 2.611 0.269 22 396.583 || 0.012858 0.297 12.535 1.291 23 427.001 || 0.007649 0.176 7.457 0.768 24 472.453 || 0.009602 0.222 9.360 0.964 25 503.091 || 0.000984 0.023 0.960 0.099 26 524.826 || 0.006390 0.147 6.229 0.642 27 577.665 || 0.009715 0.224 9.471 0.976 28 679.642 || 0.002302 0.053 2.244 0.231 29 699.425 || 0.026408 0.609 25.743 2.652 30 715.184 || 0.021073 0.486 20.543 2.116 31 726.748 || 0.001057 0.024 1.030 0.106 32 769.754 || 0.011830 0.273 11.533 1.188 33 775.415 || 0.008825 0.204 8.603 0.886 34 782.251 || 0.019834 0.458 19.335 1.992 35 798.552 || 0.023843 0.550 23.243 2.395 36 814.314 || 0.035557 0.820 34.663 3.571 37 867.967 || 0.028938 0.668 28.210 2.906 38 931.669 || 0.091029 2.100 88.740 9.142 39 981.845 || 0.028810 0.665 28.085 2.893 40 989.302 || 0.022635 0.522 22.066 2.273 41 1021.913 || 0.096153 2.218 93.735 9.657 42 1045.171 || 0.127094 2.932 123.898 12.764 43 1076.377 || 0.042559 0.982 41.489 4.274 44 1098.201 || 0.067528 1.558 65.829 6.782 45 1146.436 || 0.271030 6.253 264.213 27.220 46 1182.610 || 0.352304 8.128 343.443 35.382 47 1231.463 || 0.492739 11.368 480.347 49.487 48 1263.724 || 1.503194 34.680 1465.388 150.968 49 1276.660 || 0.240465 5.548 234.417 24.150 50 1336.188 || 0.915087 21.112 892.072 91.904 51 1347.287 || 0.068008 1.569 66.297 6.830 52 1356.636 || 0.104337 2.407 101.713 10.479 53 1374.536 || 0.144260 3.328 140.631 14.488 54 1391.568 || 0.034300 0.791 33.437 3.445 55 1425.717 || 0.019317 0.446 18.831 1.940 56 1433.009 || 0.192738 4.447 187.891 19.357 57 1471.002 || 0.011551 0.266 11.261 1.160 58 1484.303 || 0.309524 7.141 301.739 31.086 59 1507.050 || 0.017883 0.413 17.433 1.796 60 1516.943 || 0.021015 0.485 20.486 2.111 61 1550.004 || 0.533341 12.305 519.927 53.564 62 1619.486 || 0.099279 2.290 96.783 9.971 63 1664.631 || 0.357449 8.247 348.459 35.899 64 2806.800 || 0.263667 6.083 257.036 26.480 65 3044.400 || 0.021009 0.485 20.480 2.110 66 3084.688 || 0.025365 0.585 24.727 2.547 67 3099.039 || 0.049286 1.137 48.046 4.950 68 3114.132 || 0.009626 0.222 9.384 0.967 69 3242.103 || 0.063020 1.454 61.435 6.329 ---------------------------------------------------------------------------- Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- Projected Nuclear Hessian trans-rot subspace norm:2.3116D-33 (should be close to zero!) -------------------------------------------------------- MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu) -------------------------------------------------------- 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- 1 1.41394D+01 2 -1.09933D+01 2.67202D+01 3 5.98578D+00 -6.65974D+00 5.02349D+00 4 -1.22780D+01 8.21470D+00 -3.48894D+00 4.93631D+01 5 7.19439D+00 -2.37262D+01 4.39558D+00 -4.24795D+00 4.77836D+01 6 -3.58828D+00 5.12694D+00 -7.16564D+00 1.40712D+01 -4.62960D+00 2.33639D+01 7 -3.66788D+00 2.81179D+00 -2.45571D+00 -2.55233D+01 -1.18322D+00 -8.34454D+00 3.04620D+01 8 4.41847D+00 8.54124D-01 1.93611D+00 -2.11793D+00 -8.89172D+00 -5.90229D-01 6.61671D-01 8.14547D+00 9 -2.40156D+00 9.79039D-01 5.38990D-01 -8.90692D+00 2.07118D-01 -9.11123D+00 1.21705D+01 -2.02978D-01 7.27380D+00 10 1.70233D+00 4.69846D-02 1.90200D-01 -6.82267D+00 1.30928D+00 -4.06012D-01 -4.75176D+00 -3.00751D+00 -2.41065D+00 5.43365D+01 11 5.86921D-01 -5.38023D+00 7.84728D-01 -1.08801D+00 -1.13277D+01 8.00601D-02 -2.39406D+00 1.32859D-01 -1.01533D+00 -2.19671D+00 12 3.40500D-01 1.07611D-01 1.36828D+00 -5.31067D-01 1.69602D+00 -6.17972D+00 -2.45220D+00 -1.25339D+00 4.91443D-01 1.91591D+01 13 -1.97012D-01 -3.19093D-01 -2.06766D-01 1.00331D+00 -6.72536D-01 4.94997D-01 8.55774D-02 -9.68380D-02 1.47733D-01 -9.83855D+00 14 2.47869D-03 -4.19760D-01 1.59146D-01 7.55128D-01 -2.16953D+00 3.89733D-01 6.97291D-03 -2.39477D-01 -1.09471D-01 3.50997D+00 15 -2.24812D-01 -2.64142D-01 2.60297D-01 2.16142D-01 8.55255D-02 -1.20739D-01 1.99965D-01 -2.69771D-01 -5.77154D-02 -2.33734D+00 16 1.05302D-01 -4.76599D-01 2.50710D-01 -1.76984D+00 9.61726D-01 -1.15806D+00 1.42118D+00 -6.90759D-01 5.48008D-01 -4.54815D+00 17 -2.58425D-01 4.04432D-01 9.70931D-02 1.14411D+00 1.51218D-01 3.75650D-01 -6.49103D-01 -2.54129D-01 -2.95866D-01 7.58118D+00 18 -2.82467D-01 5.33909D-01 -2.71142D-01 7.75816D-01 -7.84194D-01 5.84053D-01 -3.48922D-01 9.11173D-03 -2.02916D-01 -3.67109D+00 19 1.60252D-01 -2.75495D-01 1.49734D-01 -6.70395D-01 1.48901D-01 -3.75265D-01 4.24872D-01 5.55536D-02 1.36489D-01 -1.48764D-01 20 2.62329D-01 -4.33972D-01 8.02790D-02 -7.33863D-01 3.72106D-01 -2.32775D-01 4.77810D-01 9.43091D-02 1.78944D-01 2.30374D-01 21 -1.50799D-01 1.38853D-01 -5.46427D-02 5.36650D-01 -2.26519D-01 2.24686D-01 -2.86290D-01 -4.35185D-03 -2.57626D-01 -5.93677D-01 22 -3.19130D-02 4.60113D-01 -1.03932D-01 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-4.30601D-02 -1.19901D-01 -1.02039D-01 -7.97643D-02 8.64816D-01 -5.58342D-01 2.23417D-01 -6.35865D-02 3.17428D-01 57 -8.59196D-02 5.19766D-02 -5.55132D-02 1.15410D-01 7.88237D-02 -8.78250D-01 5.44996D-01 -3.17620D-01 -5.63520D-02 -2.79790D-01 58 2.01218D-01 -2.66448D-02 -2.97094D-02 -1.52408D-01 -1.12969D-02 -7.02608D-01 5.65396D-01 -3.48356D-02 1.01840D-01 -1.21671D-01 59 -1.90696D-01 -2.77496D-02 -9.10290D-02 -1.19652D-01 -7.51325D-03 8.04765D-01 -3.55946D-02 3.21028D-01 -9.07961D-02 -1.17862D-01 60 6.43808D-02 -1.97171D-03 -2.01898D-01 -1.14546D-01 -1.03080D-01 1.23448D+00 -8.34481D-01 2.89591D-01 -8.24412D-02 2.08143D-01 61 -2.26475D-02 2.76758D-02 -1.77557D-01 -2.13570D-01 -9.69106D-02 1.54687D+00 -6.91934D-01 2.78462D-01 -2.38320D-01 -5.82111D-02 62 -1.45699D-01 3.53520D-02 1.62987D-01 1.29632D-01 9.92492D-02 -1.36492D+00 1.07424D+00 -3.21652D-01 1.13303D-01 -2.71830D-01 63 -1.74447D-01 7.80646D-02 2.32545D-01 1.44941D-01 1.27068D-01 -2.12587D+00 3.76443D-01 -7.00909D-01 3.58477D-01 7.27234D-02 64 3.90442D-01 -5.12741D-01 4.01393D-01 -9.40212D-02 8.07012D-02 -4.15554D-01 3.64415D-01 -3.38308D-02 4.40478D-02 -7.21765D-02 65 2.25704D+00 -2.86219D-01 -4.21635D-02 -5.01373D-01 -1.10654D-01 1.56704D+00 -1.30313D+00 1.96356D-01 -8.25804D-02 5.67391D-01 66 3.62733D-01 -3.17071D-01 2.07154D-01 -2.88292D-02 5.42466D-02 -8.29380D-01 4.01596D-01 -2.36550D-01 4.03531D-02 -8.21784D-02 67 -3.58967D-01 2.12357D-01 -4.59285D+01 2.62355D+01 -7.49643D+00 -1.33787D+00 -1.58188D+01 -5.11608D+00 6.56290D+00 5.68741D+00 68 6.44444D-01 -1.59294D-01 2.58759D+01 -3.20285D+01 2.59968D+00 -6.55074D+00 1.05077D+01 7.99730D-01 -1.56209D+00 -9.77248D+00 69 1.53927D-01 -1.07743D-01 -7.95361D+00 2.30351D+00 -9.84677D+00 -1.61781D+00 -3.49854D+00 -1.91825D+00 3.16078D+00 7.68124D-01 51 52 53 54 55 56 57 58 59 60 ----- ----- ----- ----- ----- 51 6.15812D+00 52 -2.16176D+00 3.10404D+01 53 -2.00430D+00 3.93865D-01 7.70895D+00 54 -6.84704D-02 1.10359D+01 1.77408D+00 6.88626D+00 55 1.42586D-01 9.54290D-02 6.67473D-02 1.10567D-01 9.96941D+01 56 9.75175D-02 -4.49974D-01 1.62444D-01 -2.15858D-01 9.96715D+01 2.36551D+02 57 7.39117D-02 5.10875D-01 -4.55098D-02 2.13807D-01 5.04974D+01 9.47583D+01 9.81450D+01 58 2.67917D-02 2.46716D-01 -5.53624D-02 1.48355D-01 -1.24417D+01 -8.60934D-01 3.01570D+00 3.03747D+02 59 -4.64742D-02 -2.71863D-01 -6.77878D-02 -2.75998D-01 -2.45628D+01 -1.11121D-01 9.16431D+00 1.79814D+01 4.74436D+01 60 1.42151D-02 -6.89440D-01 1.56384D-01 -1.64253D-01 -1.28369D+01 1.07720D+00 4.12613D+00 -8.23410D+01 -6.22834D+00 7.82063D+01 61 -5.89081D-02 -8.66113D-01 2.58879D-01 -3.17574D-02 8.18165D+00 -1.16105D+01 5.53036D+00 -1.44677D+01 2.48309D+01 -8.94990D+00 62 6.53989D-02 9.75962D-01 -4.48409D-01 -4.21399D-02 1.34591D+01 -2.00274D+01 7.25140D+00 -9.87800D-01 3.54500D+00 -2.30957D+00 63 8.77417D-02 1.45097D+00 -1.79604D-01 6.74604D-01 8.26184D+00 -1.02310D+01 3.86411D+00 4.24424D+00 -9.01591D+00 2.28795D+00 64 4.06744D-02 3.08339D-01 -1.19483D-01 9.82878D-02 2.96436D-01 4.10355D-01 2.32066D-01 2.47564D-01 3.48422D-02 -8.74045D-02 65 9.76688D-02 -1.10391D+00 3.22415D-01 -3.72139D-01 -2.29928D-01 -3.09608D-01 -1.12072D-01 -6.72180D-01 -7.50518D-02 1.66415D-01 66 9.92024D-03 4.67077D-01 -1.52543D-02 1.89842D-01 1.41298D-01 3.56151D-01 1.75050D-01 1.46364D-01 4.99080D-02 -1.00970D-01 67 5.29763D+00 6.57492D-01 2.67692D+00 8.45650D-01 6.13948D-02 4.88989D-02 2.41965D-01 -1.69136D-01 -4.05746D-02 6.01365D-02 68 -2.32125D+00 1.37711D+00 -2.34252D+00 -3.16860D-01 2.61468D-01 2.98614D-01 1.81815D-01 3.71881D-01 6.61051D-02 -3.74108D-02 69 -2.25566D+00 2.31476D-01 2.20892D-01 8.02383D-01 3.59064D-02 8.71147D-02 1.43537D-04 -3.23277D-01 -1.41088D-01 8.27315D-02 61 62 63 64 65 66 67 68 69 ----- ----- ----- ----- ----- 61 1.19700D+02 62 -1.18468D+02 2.40133D+02 63 4.16728D+01 -6.73378D+01 7.36259D+01 64 1.86789D-01 -2.34687D-01 -2.16291D-01 1.23570D+02 65 -2.01226D-01 2.18454D-01 -8.41167D-02 -1.29225D+02 2.77354D+02 66 1.21481D-01 -1.24126D-01 4.31126D-01 4.39220D+01 -6.09421D+01 4.86133D+01 67 1.32391D-01 -9.90066D-02 -2.14454D-01 -3.63879D-01 -5.15401D-01 1.40177D-01 1.44009D+02 68 2.71305D-01 -4.57051D-01 2.51486D-01 2.77311D-01 -1.99723D-01 2.50256D-01 -9.75458D+01 2.08376D+02 69 1.37659D-01 -4.02313D-01 6.21473D-02 -2.01069D-01 -2.90477D-01 -2.93569D-01 1.46749D+01 1.00499D+01 4.62876D+01 center of mass -------------- x = 0.04585381 y = 0.00854256 z = 0.05183695 moments of inertia (a.u.) ------------------ 4059.994095006438 5.762147392661 -1056.564126238725 5.762147392661 3651.601669569526 -338.809698176932 -1056.564126238725 -338.809698176932 6385.370350909824 Rotational Constants -------------------- A= 0.017110 cm-1 ( 0.024617 K) B= 0.016041 cm-1 ( 0.023079 K) C= 0.008820 cm-1 ( 0.012689 K) Temperature = 298.15K frequency scaling parameter = 1.0000 Zero-Point correction to Energy = 93.876 kcal/mol ( 0.149602 au) Thermal correction to Energy = 102.782 kcal/mol ( 0.163794 au) Thermal correction to Enthalpy = 103.374 kcal/mol ( 0.164737 au) Total Entropy = 119.549 cal/mol-K - Translational = 42.358 cal/mol-K (mol. weight = 244.0205) - Rotational = 32.851 cal/mol-K (symmetry # = 1) - Vibrational = 44.340 cal/mol-K Cv (constant volume heat capacity) = 52.658 cal/mol-K - Translational = 2.979 cal/mol-K - Rotational = 2.979 cal/mol-K - Vibrational = 46.699 cal/mol-K ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- (Projected Frequencies expressed in cm-1) 1 2 3 4 5 6 P.Frequency -0.00 -0.00 0.00 0.00 0.00 0.00 1 -0.05927 -0.05603 -0.01370 0.01670 -0.01613 0.06801 2 -0.00587 0.05892 0.00256 -0.00143 0.00025 0.02754 3 -0.00719 -0.00923 0.04296 -0.08849 0.08316 0.00674 4 -0.05981 -0.04212 -0.00043 0.01247 -0.01990 0.04874 5 -0.00688 0.06788 -0.00065 0.00046 -0.00408 0.01558 6 -0.00931 -0.00679 0.00956 -0.07520 0.07670 0.00472 7 -0.05933 -0.04249 0.00900 0.00939 -0.03110 0.04893 8 -0.00855 0.08452 -0.00332 0.00255 -0.00903 -0.00679 9 -0.01038 -0.00673 -0.01291 -0.06791 0.10381 0.00537 10 -0.06103 -0.02483 0.00450 0.01098 -0.01121 0.02517 11 -0.00613 0.05911 -0.00134 0.00027 -0.00345 0.02744 12 -0.01061 -0.00390 -0.00444 -0.06768 0.03694 0.00150 13 -0.06158 -0.00844 0.02179 0.00545 -0.01756 0.00239 14 -0.00747 0.07030 -0.00661 0.00317 -0.01006 0.01255 15 -0.01314 -0.00101 -0.04448 -0.05179 0.03006 -0.00088 16 -0.06179 -0.00949 0.01546 0.00751 -0.01111 0.00402 17 -0.00791 0.08378 0.00602 -0.00153 -0.00011 -0.00618 18 -0.01404 -0.00110 -0.06375 -0.04568 0.05592 -0.00015 19 -0.06018 -0.00702 0.05342 -0.00488 -0.05294 -0.00056 20 -0.00974 0.07333 -0.03885 0.01727 -0.04093 0.00979 21 -0.01328 -0.00075 -0.04607 -0.05100 0.02683 -0.00116 22 -0.06325 0.00829 0.01631 0.00736 0.00270 -0.02009 23 -0.00599 0.06092 0.00344 -0.00170 0.00079 0.02480 24 -0.01442 0.00178 -0.05838 -0.04440 -0.00786 -0.00397 25 -0.06380 0.00914 0.00623 0.01066 0.01506 -0.02092 26 -0.00412 0.04192 0.00597 -0.00386 0.00596 0.05037 27 -0.01324 0.00178 -0.03331 -0.05246 -0.03954 -0.00479 28 -0.06285 -0.00727 -0.00270 0.01346 0.01173 0.00160 29 -0.00339 0.03164 0.00258 -0.00297 0.00425 0.06439 30 -0.01071 -0.00109 0.00678 -0.06836 -0.03280 -0.00242 31 -0.06158 -0.02394 -0.00547 0.01425 0.00106 0.02428 32 -0.00431 0.04097 0.00150 -0.00198 0.00187 0.05183 33 -0.00950 -0.00388 0.01931 -0.07529 0.00666 0.00071 34 -0.06322 -0.00784 -0.01148 0.01633 0.02141 0.00267 35 -0.00162 0.01223 0.00279 -0.00416 0.00729 0.09060 36 -0.00932 -0.00133 0.03495 -0.07767 -0.06349 -0.00303 37 -0.06418 0.00636 -0.00653 0.01481 0.02750 -0.01673 38 -0.00095 0.00324 0.00042 -0.00363 0.00636 0.10283 39 -0.01026 0.00103 0.02623 -0.07240 -0.09940 -0.00575 40 -0.06253 -0.02291 -0.02351 0.02015 0.02277 0.02348 41 -0.00083 0.00493 0.00483 -0.00545 0.01028 0.10038 42 -0.00718 -0.00396 0.06798 -0.09104 -0.05286 -0.00075 43 -0.06520 0.02442 0.00379 0.01157 0.03060 -0.04154 44 -0.00300 0.03422 0.01277 -0.00723 0.01349 0.06049 45 -0.01445 0.00434 -0.04686 -0.04543 -0.07322 -0.00760 46 -0.06421 0.02343 0.02275 0.00536 0.00786 -0.04082 47 -0.00662 0.07178 0.00917 -0.00356 0.00461 0.00990 48 -0.01687 0.00444 -0.09769 -0.02897 -0.01135 -0.00609 49 -0.06561 0.03849 0.01995 0.00639 0.02363 -0.06112 50 -0.00552 0.06467 0.01652 -0.00714 0.01259 0.01921 51 -0.01809 0.00696 -0.11181 -0.02180 -0.04365 -0.00884 52 -0.06373 0.02269 0.03143 0.00252 -0.00279 -0.04010 53 -0.00826 0.08849 0.00715 -0.00175 0.00027 -0.01259 54 -0.01791 0.00444 -0.11978 -0.02187 0.01654 -0.00538 55 -0.05901 -0.01892 0.05695 -0.00612 -0.06693 0.01544 56 -0.01080 0.08064 -0.04531 0.02047 -0.04808 0.00018 57 -0.01242 -0.00273 -0.03720 -0.05592 0.05497 0.00107 58 -0.05991 -0.00606 0.06084 -0.00729 -0.06072 -0.00211 59 -0.00939 0.06017 -0.05256 0.02246 -0.05194 0.02812 60 -0.01239 -0.00068 -0.02697 -0.05707 0.00143 -0.00186 61 -0.06061 0.00494 0.06544 -0.00872 -0.05688 -0.01716 62 -0.01067 0.08145 -0.04207 0.01912 -0.04515 -0.00105 63 -0.01513 0.00135 -0.07532 -0.03939 0.02186 -0.00289 64 -0.06106 -0.03622 -0.01611 0.01763 0.00315 0.04126 65 -0.00350 0.03331 0.00328 -0.00318 0.00467 0.06210 66 -0.00764 -0.00603 0.04860 -0.08697 0.01256 0.00250 67 -0.06566 0.03339 0.00998 0.00961 0.03092 -0.05390 68 -0.00379 0.04479 0.01552 -0.00782 0.01454 0.04609 69 -0.01617 0.00595 -0.07588 -0.03441 -0.06868 -0.00871 7 8 9 10 11 12 P.Frequency 46.92 72.48 90.81 106.83 127.70 149.37 1 0.05036 0.03938 -0.04733 -0.00536 -0.02539 -0.02954 2 -0.00675 -0.01346 0.00812 -0.00970 0.01794 0.00580 3 -0.08094 -0.07190 0.08030 0.03131 0.09881 0.02476 4 0.02107 0.00746 -0.00853 0.01495 0.00630 -0.00788 5 -0.00625 -0.00938 0.00410 -0.01243 0.00805 0.01043 6 -0.02995 -0.00034 -0.00303 -0.02510 0.00594 0.00173 7 0.00432 -0.02467 0.02587 0.06547 0.01713 -0.02046 8 -0.01062 -0.00735 0.00367 -0.02393 -0.00519 0.02567 9 0.01251 0.07398 -0.08107 -0.13912 -0.02176 0.02667 10 0.00617 0.00241 0.00175 -0.01243 0.02447 0.02452 11 0.00056 -0.00396 0.00113 -0.00751 0.00633 -0.00043 12 -0.01545 -0.00166 -0.00965 0.04130 -0.05465 -0.04632 13 -0.02216 -0.01806 0.00533 -0.02745 -0.00719 0.01922 14 -0.00119 -0.00517 -0.00139 -0.00804 0.00180 0.00063 15 0.02096 0.02608 -0.01571 0.06260 -0.02078 -0.03245 16 -0.00866 -0.00815 0.00470 -0.01948 0.01079 0.02261 17 -0.00645 -0.00699 -0.00274 -0.01144 -0.00516 -0.00902 18 0.07081 0.06216 -0.01963 0.09378 0.05250 -0.02219 19 -0.10001 -0.07207 0.01431 -0.07516 -0.13833 -0.00191 20 0.00734 -0.00877 0.00321 -0.00273 -0.00505 0.02235 21 0.01933 0.02422 -0.01488 0.06250 -0.02345 -0.03179 22 0.00286 0.00153 0.00471 -0.01139 0.02169 0.01686 23 0.00256 -0.00015 -0.00223 -0.00085 -0.00036 -0.00133 24 -0.00554 0.00181 -0.01418 0.03953 -0.03777 -0.02865 25 0.01602 0.00134 0.01981 -0.01259 0.01367 -0.00162 26 0.00584 -0.00026 0.00836 -0.00372 -0.00611 -0.01144 27 -0.03272 0.00473 -0.05234 0.04334 -0.01182 0.01657 28 0.00716 0.00223 0.01079 -0.01745 0.02763 0.01457 29 0.00220 0.00093 0.00404 -0.00583 0.00230 -0.00546 30 -0.00931 0.00329 -0.02479 0.05250 -0.04585 -0.01596 31 0.00726 0.01005 0.00141 -0.01483 0.03265 0.02696 32 0.00421 -0.00021 0.00240 -0.00542 0.00611 -0.00552 33 -0.01776 -0.02045 -0.00803 0.04832 -0.06891 -0.04660 34 -0.00522 -0.00292 -0.00115 0.00095 0.01257 0.01087 35 -0.00826 0.00466 0.00210 -0.00086 0.00652 0.00560 36 0.03896 0.02054 0.01706 -0.00725 0.00536 0.00184 37 0.02219 -0.03491 -0.01555 0.00054 0.00457 0.00344 38 -0.01692 0.00988 0.00321 0.00099 0.00861 0.01087 39 -0.02798 0.15413 0.10267 -0.03569 0.03184 -0.00759 40 -0.04904 0.02638 0.00173 0.01853 0.00523 0.01479 41 0.00070 -0.01128 -0.00661 0.00016 0.00890 0.01223 42 0.14976 -0.09489 -0.02239 -0.03630 0.02652 0.02049 43 0.02936 0.00590 0.03969 -0.00375 -0.01264 -0.03858 44 0.01462 0.00269 0.02458 -0.00182 -0.02061 -0.03713 45 -0.06634 -0.00916 -0.11014 0.02838 0.04449 0.11909 46 0.00469 0.01429 -0.01014 0.01110 0.02020 -0.00123 47 0.00350 0.00931 -0.01349 0.01765 -0.00678 -0.00830 48 0.00703 -0.02662 0.03075 -0.01592 -0.00872 -0.01311 49 0.02260 0.02829 0.00460 0.03870 -0.01043 0.03615 50 0.01252 0.01875 -0.00506 0.03647 -0.03063 0.02417 51 -0.02795 -0.05727 -0.00402 -0.08005 0.07611 -0.12643 52 -0.01509 0.01216 -0.04042 0.00745 0.03801 -0.04236 53 -0.00287 0.01189 -0.03513 0.01995 0.01407 -0.05069 54 0.05465 -0.02175 0.10942 -0.00780 -0.05958 0.09838 55 -0.11680 -0.11414 0.01697 -0.08749 -0.18288 -0.00419 56 0.00813 0.00393 0.00555 -0.00093 -0.00750 0.02643 57 0.03552 0.04231 -0.02137 0.07438 0.02758 -0.03775 58 -0.11787 -0.08245 0.01687 -0.08450 -0.16946 -0.00811 59 0.01790 -0.04050 0.00331 -0.00088 -0.01384 0.03428 60 -0.03120 -0.01320 -0.00732 0.03459 -0.11791 -0.04706 61 -0.12146 -0.05759 0.01840 -0.08367 -0.16433 -0.01262 62 0.00609 0.00617 0.00545 -0.00083 -0.00605 0.02360 63 0.05294 0.04268 -0.01660 0.08421 0.02096 -0.01198 64 0.00951 0.01777 -0.00573 -0.00515 0.03033 0.02611 65 0.00382 -0.00171 0.00274 -0.00558 0.00275 -0.00734 66 -0.02512 -0.04172 0.00788 0.02834 -0.07329 -0.04980 67 0.02759 0.01326 0.03086 0.01506 -0.02658 -0.00704 68 0.01504 0.00804 0.01677 0.01379 -0.02836 -0.01681 69 -0.06136 -0.02953 -0.09011 -0.01599 0.07085 0.04053 13 14 15 16 17 18 P.Frequency 173.39 194.09 202.32 240.11 252.06 331.61 1 0.10024 0.02273 0.01499 0.00647 0.01831 0.00385 2 0.03642 -0.00880 0.03316 -0.00149 0.00462 0.01577 3 0.06617 -0.01734 -0.02894 0.00420 0.01148 0.01347 4 0.04247 -0.00335 0.01026 -0.00225 0.00870 0.04150 5 -0.01296 -0.01772 0.03934 -0.00989 -0.00388 0.03418 6 0.02103 -0.00338 -0.00082 0.00008 -0.00359 -0.00069 7 0.04518 0.00135 0.01365 -0.00050 -0.00521 0.03141 8 -0.09799 -0.04651 0.05033 -0.02370 -0.02603 0.08745 9 0.02496 -0.01477 -0.00945 -0.00145 0.03057 0.01941 10 -0.01482 -0.02960 0.00294 -0.01152 0.01736 0.05356 11 0.01883 -0.00594 0.03446 -0.00298 -0.00053 0.00399 12 -0.02282 0.01778 0.02767 0.00001 -0.05303 -0.03101 13 -0.01729 -0.00969 0.01828 0.00203 0.02676 -0.01575 14 0.02061 -0.00291 0.01574 0.00518 0.00806 -0.03100 15 -0.02470 -0.03050 -0.02095 -0.00631 -0.06601 -0.02183 16 -0.02222 -0.01625 0.02331 0.00004 0.03193 -0.01476 17 0.01510 0.03245 0.05312 0.02519 -0.00306 -0.11186 18 -0.04474 -0.03909 0.01448 -0.00949 -0.04711 -0.03839 19 0.01831 0.01113 -0.04504 0.00573 -0.04947 -0.00422 20 0.04728 -0.12730 -0.10201 0.02685 0.09075 -0.03009 21 -0.02251 -0.04079 -0.03182 -0.00473 -0.06545 -0.02643 22 -0.02216 0.00898 0.04344 0.00944 0.02444 -0.08022 23 0.02171 0.02011 0.03210 -0.00064 -0.00530 -0.03734 24 -0.00264 -0.06111 -0.07260 -0.00361 -0.04244 0.02392 25 -0.01722 -0.00461 0.01820 0.00540 0.00018 -0.05882 26 0.01665 -0.00590 0.03536 0.00180 -0.01651 -0.04654 27 -0.00174 -0.02301 -0.00201 -0.00086 0.01390 0.01548 28 -0.01838 -0.01943 0.00219 -0.00402 -0.03996 -0.00062 29 0.01640 -0.00807 0.02447 -0.00212 -0.02798 -0.01704 30 -0.02097 -0.01452 0.05279 0.00184 0.11500 0.05093 31 -0.01815 -0.02447 -0.01851 -0.01239 -0.04538 0.04016 32 0.02694 -0.00623 0.03236 -0.00079 -0.01712 -0.01405 33 -0.02997 0.01122 0.07173 0.00528 0.10132 0.00336 34 -0.02347 -0.02570 0.01459 -0.00393 -0.01828 0.02564 35 -0.03944 0.02591 -0.02410 0.00394 -0.00280 -0.01074 36 -0.01244 -0.00429 0.00905 -0.00155 0.02424 0.02124 37 0.02073 -0.05582 0.06078 -0.01006 -0.04643 0.04383 38 -0.07010 0.04265 -0.05391 0.00977 0.01971 -0.02150 39 0.00858 -0.00479 0.00083 -0.01169 -0.03258 0.00027 40 -0.07392 -0.00032 -0.01651 0.00260 0.04078 0.03360 41 -0.06744 0.03954 -0.05210 0.00932 0.01339 -0.01351 42 -0.03092 0.00491 -0.03808 0.00651 -0.02424 -0.00019 43 -0.01352 -0.00328 -0.01162 0.00307 0.01321 -0.05635 44 0.00592 -0.03513 0.03827 0.00205 -0.00691 -0.03464 45 0.02038 0.03002 0.03196 0.00221 -0.03034 -0.05337 46 -0.01481 0.03062 -0.00933 0.00435 0.02359 -0.04393 47 0.03025 0.03672 -0.00516 -0.00538 -0.01344 0.00165 48 0.00119 0.01318 -0.01559 0.00222 -0.00538 0.00383 49 0.00372 0.07490 -0.05541 -0.00024 0.02205 0.02513 50 0.02940 0.01206 -0.00151 -0.00203 -0.02139 -0.01494 51 -0.01200 0.04090 0.00911 0.00263 0.01694 -0.00361 52 -0.02116 0.00946 -0.02189 0.00393 0.01210 -0.04824 53 0.04322 0.08928 -0.05934 -0.01208 -0.00922 0.10502 54 0.01639 0.06999 0.02042 0.00403 0.01880 0.00398 55 0.04486 0.01333 -0.10365 -0.49122 -0.02009 -0.06839 56 0.04570 -0.16818 -0.11953 0.29230 0.08851 0.00137 57 -0.04868 0.03659 0.06432 -0.01019 -0.09420 -0.02083 58 0.02588 0.01485 -0.05921 0.03106 -0.07684 0.00063 59 0.06895 -0.16558 -0.17214 -0.53077 0.18509 -0.10572 60 0.00506 -0.03755 -0.09004 -0.04592 -0.12599 -0.02770 61 0.01256 0.01839 -0.02527 0.47697 -0.13229 0.05959 62 0.04398 -0.15468 -0.10612 0.33344 0.07368 0.00863 63 -0.02209 -0.13306 -0.07861 0.04211 0.02805 -0.02987 64 -0.01826 -0.02692 -0.03843 -0.01371 -0.09476 0.02940 65 0.02801 -0.00594 0.02971 -0.00079 -0.02534 -0.02383 66 -0.03180 0.01856 0.10164 0.00942 0.17899 -0.01106 67 -0.00558 0.00287 -0.01439 0.00204 0.01416 -0.07166 68 0.01432 -0.01709 0.02732 0.00122 -0.00303 -0.03091 69 0.01419 0.02776 0.01974 0.00099 -0.04251 -0.06439 19 20 21 22 23 24 P.Frequency 336.95 358.26 368.59 395.32 426.44 472.53 1 -0.07624 0.01085 0.00023 -0.00519 -0.00621 0.00226 2 -0.12160 0.03668 0.03613 -0.04761 0.00212 -0.01121 3 -0.00763 -0.01401 0.02625 0.00169 0.00085 -0.00765 4 -0.01096 -0.05307 -0.01089 0.02795 -0.00491 0.00614 5 -0.08407 0.00162 0.00705 -0.01633 -0.00116 -0.00318 6 -0.01382 -0.00099 -0.04144 0.01735 -0.01098 0.01003 7 -0.02143 -0.04289 -0.03378 0.03287 -0.01040 0.01306 8 -0.05034 -0.08384 -0.03632 0.02423 -0.01668 0.01065 9 0.00673 -0.02158 0.00800 0.00695 0.00114 0.00240 10 0.03660 -0.07515 0.00966 0.03035 0.00990 0.01109 11 -0.05383 0.02632 0.00519 -0.01952 0.00362 -0.00022 12 -0.04112 0.03422 -0.08287 0.02034 -0.02684 -0.01654 13 0.02975 -0.04953 0.00170 0.03200 0.00388 0.02558 14 -0.02020 0.02294 0.02374 0.01397 0.00563 0.00659 15 -0.01962 -0.01685 0.00370 0.01734 -0.01937 -0.04788 16 0.03171 -0.05793 0.00237 0.03785 0.00327 0.02001 17 -0.03225 0.05785 0.01413 0.01438 -0.02245 -0.04199 18 -0.01152 -0.04119 0.00621 0.04120 -0.02897 -0.08441 19 -0.00359 -0.00348 0.01224 0.00015 -0.01081 -0.02581 20 0.00577 0.01772 -0.06527 0.01952 -0.01697 -0.02210 21 -0.01997 -0.02119 -0.00498 0.02599 -0.02838 -0.08010 22 0.00409 -0.01594 0.00766 0.02050 -0.03156 -0.03470 23 0.01975 0.00166 0.01579 0.06753 0.00566 -0.02820 24 -0.00838 -0.01245 0.05195 -0.06390 0.04037 0.13176 25 0.00236 0.00455 0.00074 0.00819 -0.01975 0.00680 26 0.05223 -0.02046 0.00719 -0.01389 -0.02283 -0.00380 27 0.01721 -0.01475 0.07461 -0.04940 0.02181 0.01755 28 0.00191 0.04174 -0.03130 0.00642 -0.01575 0.03799 29 0.04478 -0.01847 -0.02330 -0.04678 0.01011 -0.00171 30 0.03184 -0.00762 0.10127 -0.02346 0.01353 -0.10132 31 0.01866 -0.04321 0.02120 0.02751 -0.00671 -0.02840 32 0.01228 0.01030 -0.00960 -0.04999 -0.00017 -0.00150 33 0.00557 0.00947 -0.10241 0.01461 0.01990 0.06739 34 0.02459 0.08559 -0.00593 -0.00307 -0.00116 0.00921 35 0.02329 -0.01247 -0.03186 -0.04843 0.06050 -0.02427 36 0.01181 0.01890 0.02844 -0.00380 0.00331 -0.03656 37 0.08207 0.07881 -0.04337 -0.06518 0.07002 -0.03543 38 -0.01109 -0.00470 -0.00581 -0.01339 0.01935 -0.00379 39 0.00752 0.02957 -0.03132 -0.00564 0.01583 0.01008 40 -0.01297 0.12853 0.05214 0.05733 -0.05372 0.01682 41 -0.00001 0.01182 -0.01153 -0.02027 0.03866 -0.01206 42 -0.01145 0.03893 0.00718 0.01859 -0.01784 0.02034 43 -0.02843 -0.01895 0.03564 0.03860 0.15612 -0.01192 44 0.07438 -0.01624 0.04677 -0.03947 -0.07887 0.01761 45 0.00682 -0.00063 -0.02622 0.01172 0.02613 -0.00048 46 -0.00417 -0.02290 0.00043 -0.03947 -0.04741 0.00237 47 0.02581 0.00982 0.02344 0.07568 0.01393 0.01348 48 0.00269 -0.00800 0.02151 -0.02317 0.00853 0.07524 49 -0.00835 -0.02548 -0.03627 -0.09677 -0.02615 -0.02240 50 0.03293 0.00570 0.04808 0.06942 -0.01213 0.07697 51 0.01336 -0.00593 -0.00385 0.00903 -0.01721 -0.02491 52 -0.00910 -0.02530 0.01312 -0.05180 -0.04226 0.04299 53 0.05462 0.01677 -0.02356 0.03642 0.00283 -0.01715 54 0.01262 -0.00614 -0.00156 -0.00274 -0.02518 -0.01286 55 -0.01639 0.02924 0.01219 -0.01308 -0.02648 -0.06128 56 0.01431 0.00988 -0.11005 0.03511 -0.02796 -0.05153 57 -0.02426 -0.04020 0.08145 0.01056 0.00856 0.01249 58 -0.01388 0.00744 0.01831 -0.00641 -0.01697 -0.05316 59 0.01112 0.03706 -0.11855 0.02834 -0.03754 -0.04898 60 -0.04736 0.01721 0.00213 0.00938 -0.05025 -0.16694 61 -0.01253 -0.00793 0.02464 0.00067 -0.01173 -0.05540 62 0.01052 0.00711 -0.09567 0.03114 -0.02562 -0.04708 63 0.00851 -0.04208 -0.10840 0.05733 -0.04932 -0.09717 64 0.04844 -0.07944 0.05573 0.02541 -0.02268 -0.08386 65 0.03764 -0.01697 -0.01982 -0.04845 -0.00056 0.00398 66 0.04122 -0.00668 -0.21376 0.02575 0.04398 0.20716 67 -0.05641 -0.02124 0.04866 0.09903 0.27360 -0.00912 68 0.05606 -0.02059 0.04671 -0.01326 -0.01638 0.01798 69 -0.00965 0.00166 -0.03562 0.05736 0.07212 0.00677 25 26 27 28 29 30 P.Frequency 503.02 523.70 577.08 679.86 699.61 714.79 1 -0.00209 -0.00780 0.01262 0.04640 0.05581 0.00180 2 -0.01877 -0.08452 0.04764 0.05014 -0.00319 -0.00685 3 -0.00482 -0.01025 -0.02357 0.01166 0.02641 0.00913 4 0.00331 0.03205 -0.05201 -0.02995 0.00326 0.01086 5 -0.00846 -0.02533 0.01931 -0.00209 -0.02493 -0.00613 6 0.01642 0.06251 0.04464 -0.00154 -0.00643 -0.01771 7 0.01333 0.06602 -0.03108 -0.04086 0.00207 0.00937 8 0.01536 0.05278 -0.04017 0.03564 0.06436 0.01027 9 -0.00097 0.00638 -0.03284 -0.02158 -0.00089 0.00999 10 -0.02069 -0.07598 0.00448 -0.00416 -0.04735 -0.02695 11 0.00226 0.02343 -0.01215 -0.07669 -0.04547 0.01658 12 0.02383 0.09613 0.12665 0.01984 -0.03780 -0.00642 13 0.00824 -0.06850 0.11845 -0.04601 -0.00372 -0.03249 14 -0.00594 0.01474 -0.00267 -0.15518 -0.00319 0.01186 15 -0.01460 -0.04255 -0.01687 -0.01430 -0.00104 0.00131 16 0.00144 -0.08185 0.09958 -0.03934 -0.00341 -0.03091 17 0.02097 0.08246 0.01630 -0.20114 0.05567 0.06949 18 -0.02914 -0.09016 -0.06720 -0.01325 0.01792 0.01840 19 -0.00898 -0.01612 -0.00788 -0.00763 -0.00053 -0.00300 20 -0.00120 0.02051 0.01206 -0.01416 -0.00272 0.00130 21 -0.02635 -0.08506 -0.04940 -0.02620 0.00927 -0.00793 22 -0.00505 -0.00781 0.01994 -0.01413 0.04474 0.05971 23 -0.01040 -0.00503 -0.00126 -0.05745 0.00445 -0.05207 24 0.02725 -0.00622 0.01162 -0.01908 -0.02055 0.02792 25 0.03883 -0.02272 -0.00391 -0.00350 -0.00723 0.11450 26 0.07240 -0.01863 -0.01792 0.03872 -0.01960 -0.02250 27 0.02864 0.03194 0.04829 -0.04283 0.12677 -0.07014 28 0.00762 -0.01883 0.00685 -0.02354 -0.02185 0.05575 29 0.02830 0.00009 -0.02304 0.02455 -0.05717 -0.04765 30 -0.02173 0.04603 0.01309 0.00823 -0.04460 0.05974 31 -0.01317 -0.00516 0.08387 0.01378 -0.07087 -0.01997 32 0.04372 0.03249 -0.06748 0.00732 -0.08387 -0.02449 33 -0.01368 -0.07684 -0.02529 0.00057 -0.00405 -0.00954 34 0.00040 0.00008 -0.00535 -0.01007 0.01717 0.02216 35 -0.04790 0.00396 0.01216 -0.00305 0.01206 0.01780 36 -0.00717 0.01418 -0.00885 0.01730 -0.08221 0.02128 37 -0.06924 0.00839 0.00155 0.00006 0.03678 -0.00266 38 -0.01238 0.00094 0.00830 -0.01374 0.00057 0.06286 39 -0.01211 -0.00493 -0.00009 -0.00407 0.03590 -0.01080 40 0.05337 0.00456 -0.04129 0.01816 -0.01375 -0.05932 41 -0.02578 0.00593 -0.00043 0.00334 0.03910 -0.02580 42 0.02143 -0.00157 -0.00740 -0.00256 0.02224 -0.02159 43 0.07318 0.01705 -0.01579 0.04063 0.00939 -0.01177 44 0.07470 -0.01336 0.01339 0.02788 0.05669 0.01074 45 0.04388 -0.01190 -0.02152 0.03392 -0.00940 0.01978 46 -0.05286 0.02206 -0.01060 0.02764 0.02219 -0.00498 47 -0.04976 0.01204 -0.00754 0.01195 -0.00022 -0.04654 48 -0.01649 0.00995 0.00305 0.00459 -0.05222 0.04870 49 0.03880 -0.00498 -0.01328 -0.04180 -0.02854 -0.08004 50 -0.10343 0.02473 -0.00137 0.04127 -0.01205 -0.01165 51 -0.02163 0.00624 -0.00861 0.00189 0.00372 -0.05120 52 -0.06884 0.03195 -0.01662 0.03960 -0.01041 0.01514 53 0.05907 -0.04089 0.03269 0.01592 0.02352 0.08293 54 -0.01628 0.00538 0.00276 0.01899 0.02484 0.00697 55 -0.01835 0.00245 -0.09416 0.01735 0.01237 0.02773 56 0.00029 0.02809 0.02825 0.08967 0.00165 -0.00911 57 -0.01869 -0.11766 0.00699 -0.25291 -0.01258 -0.01968 58 -0.01826 -0.00809 -0.07682 0.01363 0.00585 0.01554 59 0.00636 0.03744 0.04972 0.07311 0.00665 -0.00411 60 -0.05261 -0.05619 -0.24343 0.05589 0.02911 0.04587 61 -0.02183 -0.01238 -0.09497 0.02754 0.00434 0.01533 62 -0.00220 0.02353 0.01205 0.06437 0.00016 -0.00278 63 -0.00794 -0.08316 0.09502 0.13107 0.00898 -0.04942 64 0.01459 0.02936 0.15016 0.09510 -0.12674 -0.10092 65 0.05726 0.00676 -0.05401 0.05533 -0.11536 -0.08690 66 -0.01710 -0.23900 -0.12269 -0.00192 -0.00527 -0.06875 67 0.03286 0.05091 -0.03149 0.08487 -0.02806 -0.04996 68 0.03249 0.00962 0.00148 0.05053 0.02232 -0.03355 69 0.03549 -0.01318 -0.04710 0.06970 -0.04635 0.00615 31 32 33 34 35 36 P.Frequency 726.70 770.01 775.42 782.33 798.83 814.14 1 -0.04790 -0.02374 0.01405 0.00584 0.00459 0.07897 2 0.00918 0.01204 -0.00274 0.00826 0.00664 -0.02224 3 -0.02120 0.02006 -0.05263 -0.00090 0.01550 0.03161 4 0.00107 0.03761 -0.07106 -0.00691 0.01079 -0.03380 5 0.02521 0.00350 0.02340 0.00219 -0.00903 -0.06269 6 -0.00329 -0.08983 0.17157 0.00802 -0.04569 0.00404 7 0.00700 -0.01038 0.02694 0.00155 -0.01075 -0.05764 8 -0.04866 -0.01255 -0.01167 0.00066 0.00652 0.05990 9 0.00797 0.02865 -0.04765 -0.00260 0.00901 -0.03234 10 0.04079 0.00731 0.04336 0.01829 -0.00156 -0.03121 11 0.04385 0.00499 0.00132 -0.00812 -0.00773 -0.04094 12 0.00561 0.04918 -0.08462 0.00647 0.02475 -0.01789 13 -0.05727 -0.03072 -0.03887 -0.06205 -0.04087 0.05029 14 -0.03122 -0.01398 -0.00606 0.01354 -0.01198 -0.00728 15 -0.00326 0.00473 -0.00544 0.02068 0.00289 -0.00892 16 -0.04601 -0.02611 -0.01418 -0.05430 -0.02778 0.03569 17 -0.07487 -0.01735 -0.05723 -0.05181 0.00522 0.02020 18 0.02589 0.01570 0.06544 0.02498 0.04880 -0.05533 19 -0.00571 -0.00770 -0.01021 -0.01646 -0.01150 0.01106 20 -0.00345 -0.00084 -0.00105 0.00980 -0.00295 -0.00322 21 -0.01030 -0.02423 0.01298 -0.06076 -0.01548 0.02277 22 0.00593 -0.00847 0.00666 -0.04926 0.02225 -0.01193 23 -0.03120 0.02667 0.01821 0.01853 0.04106 0.01686 24 -0.01623 -0.04670 -0.04954 0.07647 -0.08366 0.00836 25 -0.02054 -0.00230 0.00155 0.05438 -0.01343 0.00945 26 -0.04459 0.01676 0.00311 0.02713 -0.01836 -0.01497 27 0.10936 -0.01875 0.00890 -0.05588 0.09061 -0.00257 28 0.08528 -0.01312 -0.00288 0.01629 0.04978 0.04000 29 0.02802 -0.00757 -0.01095 -0.04783 -0.01148 0.02040 30 -0.00904 0.06524 0.03674 0.01118 -0.08556 0.03778 31 0.03928 0.02534 0.01816 0.03722 0.01430 -0.03427 32 0.05851 -0.02167 -0.02101 -0.10487 -0.04301 0.07259 33 0.03139 0.03521 -0.01816 0.01527 0.01514 -0.01677 34 0.04459 0.05086 0.02209 0.00916 -0.01081 0.07177 35 -0.01245 -0.01366 -0.00257 0.01055 0.01160 -0.00520 36 -0.03479 -0.15084 -0.04475 0.02507 0.12131 -0.00056 37 -0.04696 -0.01500 -0.00470 0.00681 0.00255 -0.01907 38 0.05041 0.01241 0.01288 0.02845 0.02917 0.08020 39 -0.00495 0.04410 0.01127 -0.00730 -0.03817 -0.00630 40 -0.03670 -0.01945 -0.01217 -0.02260 -0.00659 -0.02692 41 -0.05875 -0.00755 -0.00783 -0.01479 -0.02939 -0.07706 42 0.01008 0.04322 0.01211 -0.01350 -0.03484 0.00465 43 0.01699 0.00273 0.00615 0.00180 0.01098 -0.01116 44 -0.00814 0.00946 0.01605 0.04792 0.02838 -0.03949 45 -0.01951 0.00971 0.00415 0.02718 -0.01087 -0.01357 46 0.04225 -0.04280 -0.03251 0.00391 -0.05090 -0.02061 47 0.02037 -0.00608 -0.01418 0.05470 -0.01551 0.02466 48 -0.08711 0.07778 0.06931 -0.09648 0.09023 -0.01121 49 -0.04284 0.04485 0.02222 0.05620 0.04169 0.04120 50 -0.00335 0.01746 0.01000 0.00704 0.02254 0.02925 51 0.01339 -0.00237 -0.01009 0.05232 -0.00585 0.02738 52 0.00047 -0.00460 0.00170 -0.05082 -0.01464 -0.03859 53 0.01342 -0.02280 -0.00466 -0.05339 -0.01397 -0.02931 54 0.04052 -0.03751 -0.02719 -0.00344 -0.04201 -0.02067 55 0.03440 0.01891 0.04911 0.03674 0.03942 -0.04048 56 0.02102 0.02483 -0.00378 -0.00742 0.02515 0.00057 57 -0.09822 -0.10004 -0.04188 -0.08137 -0.12057 0.06877 58 0.02875 0.01117 0.03263 0.02225 0.02356 -0.02823 59 0.00586 0.02294 -0.01706 -0.02185 0.02062 0.00704 60 0.09566 0.03836 0.13693 0.05077 0.09580 -0.09046 61 0.04440 0.02049 0.05266 0.03959 0.04029 -0.04239 62 0.02449 0.02180 0.01118 0.00301 0.02671 -0.01438 63 -0.01846 -0.00798 -0.05619 -0.16784 -0.01911 0.08389 64 0.01384 0.09516 -0.06077 -0.00935 -0.02070 -0.02047 65 0.04945 -0.02477 -0.03171 -0.13095 -0.05321 0.08359 66 0.05800 -0.12546 0.11176 0.01149 0.04911 -0.01374 67 0.03798 0.00517 0.00110 -0.08231 -0.01491 -0.01589 68 0.00506 0.01187 0.01085 -0.01816 0.01160 -0.03317 69 -0.02101 -0.00801 -0.01473 0.06129 -0.04538 -0.00963 37 38 39 40 41 42 P.Frequency 867.30 931.01 980.62 989.88 1022.17 1048.20 1 0.06409 -0.00921 0.02388 0.01078 -0.00178 -0.03882 2 -0.02068 0.00175 -0.01794 -0.00844 0.00017 0.04796 3 0.02840 -0.00362 0.01635 -0.00078 -0.00031 -0.01954 4 -0.03153 0.01550 0.00050 -0.01178 0.00335 0.02981 5 -0.05456 0.01934 -0.02541 -0.00121 0.00637 0.02826 6 -0.00690 0.00270 -0.02594 0.02425 -0.00184 0.00435 7 -0.07090 0.01260 -0.03602 -0.01205 0.00311 0.03649 8 0.03297 -0.00484 0.01190 0.00267 -0.00118 -0.00949 9 -0.03317 0.00623 -0.00990 -0.01052 0.00209 0.01761 10 0.04016 -0.01238 0.00666 0.01976 -0.00430 -0.03936 11 -0.02921 -0.01822 0.04520 0.00478 -0.00399 -0.12479 12 0.01358 -0.00094 0.05177 -0.03457 0.00259 0.00955 13 -0.04672 0.00102 -0.05283 -0.04554 0.00629 -0.02198 14 0.08450 0.03010 0.01768 0.01010 -0.00088 -0.02438 15 0.04507 -0.04307 -0.12371 -0.09137 0.01145 0.00308 16 -0.02445 -0.01695 -0.07788 -0.06799 0.01130 -0.04370 17 0.11785 0.00615 -0.02780 0.01121 0.00180 0.05487 18 0.12236 -0.10936 -0.22033 -0.17615 0.03804 -0.04740 19 -0.02406 0.00884 0.00739 0.01075 -0.00398 0.00638 20 0.04442 0.01706 0.00988 0.01136 -0.00304 0.08115 21 -0.05609 0.04489 0.08940 0.06368 -0.00869 0.00462 22 0.01125 -0.06175 -0.02955 -0.00420 -0.00273 0.03703 23 0.01056 0.00915 -0.02448 -0.02918 0.00346 -0.05719 24 -0.00167 -0.02201 -0.01595 -0.00829 0.01423 -0.02418 25 -0.03323 -0.11283 0.01619 0.03207 0.00371 0.02771 26 -0.00020 0.04783 -0.00992 -0.00932 0.01525 -0.00512 27 -0.00053 -0.03866 0.00316 0.00583 -0.01817 0.01441 28 0.00319 -0.05420 0.03691 0.04150 -0.01108 -0.03579 29 0.03287 -0.00643 -0.00369 -0.00594 0.00145 0.00177 30 -0.00227 -0.02613 0.03395 -0.02255 -0.00849 -0.00227 31 0.07460 0.00336 0.07927 -0.00581 -0.00033 -0.00122 32 0.00603 -0.06999 -0.02154 -0.00293 -0.00804 0.01352 33 0.04285 0.01135 -0.05566 0.11529 -0.01281 -0.01948 34 -0.01534 0.06314 -0.01783 -0.01622 0.01076 0.01804 35 -0.00166 0.00047 0.00171 0.00117 0.00221 0.00677 36 -0.01251 0.02319 -0.01590 0.00891 0.00366 0.00216 37 -0.01148 0.01115 -0.01196 -0.00820 -0.00069 0.00206 38 -0.02564 0.07972 -0.03318 -0.02559 0.00718 0.00931 39 0.00106 -0.00472 0.00085 -0.00251 -0.00085 0.00088 40 0.00847 0.00359 -0.00539 -0.00713 0.00163 -0.00195 41 0.00479 -0.08693 0.02965 0.02633 -0.01049 -0.00940 42 0.00356 0.00765 -0.00268 -0.00727 0.00158 0.00086 43 -0.00672 0.01917 0.01320 0.00468 -0.02077 0.00755 44 -0.01964 0.03584 0.02487 0.01133 -0.01401 -0.00833 45 -0.00846 0.01553 0.01283 0.01181 0.04462 -0.00042 46 0.01102 0.02632 0.00603 -0.00248 0.00375 -0.00802 47 -0.01177 0.00553 -0.00204 -0.00436 -0.00340 -0.03419 48 0.00690 0.01119 0.00123 -0.00411 -0.00472 -0.01019 49 -0.03260 -0.02471 0.00266 0.00717 -0.00620 0.01168 50 -0.04699 -0.05182 0.01047 0.02123 -0.00691 0.05750 51 -0.02731 -0.02651 0.00438 0.01254 0.02311 0.02191 52 0.03551 0.06609 -0.00340 -0.01564 -0.00254 -0.03538 53 0.01909 0.00271 -0.00517 -0.00446 0.00146 0.00404 54 0.01789 0.02587 -0.00196 -0.00681 -0.00331 -0.01302 55 0.07599 -0.03715 -0.03469 -0.03205 0.01113 0.01238 56 -0.06317 -0.02965 -0.02219 -0.02468 0.00621 -0.10959 57 0.05148 0.17999 0.19069 0.17402 -0.04213 0.35145 58 0.03905 -0.01955 -0.01804 -0.01633 0.00438 -0.00182 59 -0.08150 -0.03219 -0.02909 -0.02452 0.00373 -0.12606 60 0.10475 -0.04883 0.01425 -0.01568 0.01903 -0.06574 61 0.06014 -0.04317 -0.04115 -0.04035 0.01005 -0.04455 62 -0.01521 -0.03399 -0.02929 -0.02876 0.00613 -0.07004 63 -0.35847 -0.00895 0.06302 0.03972 -0.00535 -0.31791 64 0.22425 0.02348 -0.17645 0.30183 -0.04292 0.17614 65 0.09525 -0.07271 -0.03942 -0.01717 -0.01226 0.16869 66 0.06232 -0.05657 0.43521 -0.58200 0.05951 0.18745 67 0.03954 0.10064 0.01311 0.02418 0.33797 -0.03613 68 0.00808 0.07115 0.02208 0.03077 0.24999 -0.01323 69 -0.00967 0.09200 -0.03089 -0.12105 -0.85419 -0.01844 43 44 45 46 47 48 P.Frequency 1075.98 1101.08 1146.15 1182.75 1230.64 1263.67 1 0.00576 0.01420 0.01480 -0.00247 0.02047 -0.01804 2 -0.00613 -0.02275 -0.02337 0.00278 -0.05964 0.06219 3 0.00233 0.00799 0.00854 -0.00125 0.01345 -0.01306 4 0.00297 -0.00217 -0.01042 -0.00032 0.03456 -0.05352 5 -0.00224 -0.00986 -0.00693 0.02199 0.05657 -0.11030 6 0.00746 -0.00354 -0.00184 -0.00024 0.00799 -0.01075 7 -0.01328 -0.02271 -0.01401 0.00829 -0.05267 0.05534 8 0.00175 0.00243 0.00135 -0.00426 -0.00960 0.01698 9 -0.00841 -0.00875 -0.00676 0.00328 -0.02089 0.02096 10 0.02111 0.01363 0.02899 -0.01393 -0.00809 0.03402 11 0.01453 0.08038 0.07431 -0.05756 0.08696 0.03518 12 -0.03076 0.02699 -0.00583 -0.02078 -0.00645 0.01047 13 -0.09254 0.06206 -0.00076 0.01781 -0.01083 -0.01490 14 -0.01365 -0.06302 0.04803 0.00445 -0.01928 -0.00871 15 0.12579 0.03679 0.02094 0.02385 0.00395 -0.00662 16 -0.16923 0.10674 0.00258 -0.00730 0.02006 -0.01546 17 -0.05472 -0.36593 0.26646 0.50439 -0.09941 -0.00320 18 -0.16462 0.13165 0.10061 0.07314 0.09381 -0.00899 19 0.10026 -0.01090 0.00889 0.00441 0.01560 0.00832 20 0.00943 0.07473 -0.02646 -0.00600 0.00258 0.00955 21 -0.05307 -0.01388 -0.01276 -0.00622 -0.00827 0.01044 22 -0.01346 -0.02315 -0.01235 0.01893 0.08614 0.04263 23 0.02728 -0.04402 -0.10029 -0.11282 -0.08070 -0.03688 24 -0.03733 -0.04576 -0.01983 -0.01309 0.00836 0.00214 25 0.00613 -0.03422 -0.01247 -0.09595 -0.01225 -0.00089 26 -0.00131 0.01008 0.03141 -0.00580 -0.05026 -0.01251 27 0.00432 -0.00956 -0.00061 -0.03503 -0.01542 -0.00206 28 0.02310 0.03208 -0.07553 0.09599 -0.07907 0.01171 29 -0.00001 -0.00658 0.04207 -0.00201 -0.07963 0.04861 30 0.00298 0.00294 -0.02235 0.02598 -0.03027 0.00802 31 0.00914 -0.02876 0.01776 0.02202 0.00525 -0.02173 32 -0.00429 0.01277 -0.04027 0.01407 0.02646 -0.02978 33 0.00483 -0.00490 0.00804 0.00677 0.00194 -0.00814 34 -0.00098 -0.00581 0.00713 -0.00046 -0.01406 -0.12470 35 -0.00107 -0.00618 0.00444 -0.00665 0.00882 0.03219 36 -0.00188 0.00061 -0.00039 0.00002 -0.00271 -0.03943 37 -0.00521 -0.00295 0.00582 -0.01636 0.02409 0.04238 38 -0.00939 -0.00797 0.01816 -0.02616 0.02668 0.04261 39 -0.00016 -0.00090 0.00073 -0.00256 0.00444 0.00740 40 -0.00265 -0.00212 0.01621 -0.01348 0.00788 0.05337 41 0.00892 0.01322 -0.03185 0.02889 -0.02285 -0.07444 42 -0.00140 -0.00164 0.00829 -0.00698 0.00426 0.02363 43 0.00492 0.01381 0.02336 -0.00205 -0.00788 -0.01140 44 0.00649 0.01820 -0.01336 0.03779 0.04444 -0.00154 45 0.00574 0.01075 0.00464 0.00816 0.00786 -0.00283 46 0.01360 -0.00684 0.02323 -0.00844 -0.01242 0.01206 47 -0.01189 -0.01700 -0.12420 0.06777 0.08279 0.05005 48 0.00980 -0.00507 -0.03106 0.01623 0.02080 0.01986 49 -0.00783 0.00579 0.00824 0.02009 0.01367 0.00373 50 -0.00781 0.02638 0.10127 -0.00832 -0.02132 -0.01683 51 -0.00515 0.01107 0.03191 0.00532 -0.00058 -0.00275 52 0.00491 0.00530 -0.03581 -0.01972 -0.02820 -0.02425 53 0.00167 0.00238 0.01599 -0.01239 -0.00912 -0.00503 54 -0.00040 0.00159 -0.00653 -0.01190 -0.01469 -0.01163 55 -0.17528 0.05561 -0.01324 -0.00991 -0.02125 -0.01067 56 0.02332 -0.10067 0.02000 0.01271 -0.00604 0.00777 57 0.19246 0.25306 -0.07646 -0.02418 0.04914 0.02661 58 -0.06492 0.02042 0.01042 -0.00424 0.00398 -0.01093 59 0.03013 -0.13863 0.05492 0.02766 0.00133 -0.02805 60 -0.51045 0.02787 0.00783 -0.02348 -0.03460 -0.05580 61 -0.17236 0.00168 0.00620 -0.00204 -0.01796 -0.03568 62 -0.06733 -0.04021 0.02641 0.00183 -0.00222 -0.03403 63 0.18399 -0.33436 0.12467 0.02572 0.04115 -0.03492 64 -0.07320 -0.32414 -0.00832 -0.20171 0.24386 0.00461 65 -0.04730 -0.21054 -0.05954 -0.13015 0.19690 -0.01163 66 0.02922 -0.21209 0.00323 -0.04423 0.11721 -0.02571 67 0.01086 0.03807 -0.02864 0.17428 0.05671 0.06741 68 0.01770 0.04282 0.02690 0.11076 0.02219 0.01397 69 -0.02580 0.01353 0.04063 0.08536 0.01814 0.00549 49 50 51 52 53 54 P.Frequency 1277.53 1337.80 1347.30 1357.12 1377.83 1392.76 1 0.01300 0.00861 0.00246 0.00171 0.00178 0.00851 2 -0.03354 -0.03536 -0.00438 -0.01099 0.00020 -0.01541 3 0.00781 0.00645 0.00149 0.00168 0.00116 0.00481 4 0.02664 0.04316 -0.00695 0.02303 -0.00652 -0.03504 5 0.06596 0.06857 -0.00236 0.02746 0.01429 -0.00381 6 0.00589 0.01252 -0.00168 0.00643 -0.00453 -0.01427 7 -0.03737 -0.03244 -0.00376 -0.00720 -0.00297 0.02769 8 -0.01041 -0.00956 -0.00094 -0.00180 -0.00474 0.00577 9 -0.01461 -0.01303 -0.00162 -0.00260 -0.00117 0.01133 10 0.01303 -0.04794 0.03441 -0.05177 0.04550 -0.05959 11 -0.01395 -0.02605 0.02564 -0.03611 -0.06522 0.07964 12 0.00716 -0.01907 -0.00660 -0.01152 0.02784 -0.03424 13 -0.04495 0.01742 0.05165 0.00886 -0.02078 0.01466 14 -0.08283 0.01449 -0.03740 0.10189 0.08692 -0.05251 15 -0.04239 0.01322 0.08260 0.03474 0.00085 0.01673 16 -0.05736 0.00604 -0.19504 -0.03424 -0.01363 -0.02683 17 0.16500 -0.00019 0.21022 -0.49447 -0.21405 0.01189 18 -0.03199 -0.02292 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0.00883 37 0.01307 0.04050 0.00959 -0.01328 0.00849 -0.02308 38 0.01933 0.03449 0.01092 -0.01580 0.01529 -0.02876 39 0.00183 0.00758 0.00190 -0.00254 0.00141 -0.00431 40 0.01493 0.03094 0.00415 0.00190 0.00142 -0.01180 41 -0.02036 -0.04200 -0.00676 -0.00160 0.00084 0.01152 42 0.00663 0.01360 0.00174 0.00126 0.00013 -0.00444 43 -0.03092 0.01255 0.00701 -0.02008 0.00940 -0.01546 44 -0.07136 -0.01460 0.01482 -0.02243 0.00949 -0.02205 45 -0.03247 0.00021 0.00731 -0.01404 0.00602 -0.01214 46 0.00630 -0.07643 -0.00862 0.04096 -0.06340 -0.00189 47 0.00870 -0.03584 0.00625 0.00668 0.02089 -0.02054 48 0.00507 -0.03904 -0.00086 0.01839 -0.01741 -0.00670 49 -0.00123 0.00523 -0.00105 0.00316 0.00729 0.00508 50 -0.01319 0.02446 -0.00043 0.00053 0.00459 0.00710 51 -0.00530 0.00935 -0.00019 0.00094 0.00447 0.00420 52 -0.02315 0.06106 0.00843 -0.04663 0.02958 -0.00555 53 0.00249 0.00155 -0.00086 0.00038 -0.00265 0.00414 54 -0.00774 0.02389 0.00285 -0.01742 0.00961 -0.00130 55 0.01906 -0.03197 0.10026 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0.01240 -0.08942 0.05756 -0.04929 0.00837 -0.01324 23 0.05812 0.02147 0.05519 -0.02861 -0.02531 0.00440 24 0.02365 -0.02669 0.04097 -0.02599 -0.00269 -0.00277 25 -0.06091 0.05106 -0.05241 0.03925 -0.00223 0.00619 26 0.01430 -0.08639 -0.06986 0.04501 0.02114 -0.00793 27 -0.02199 0.00046 -0.03780 0.02643 0.00460 0.00087 28 0.02079 0.00448 0.00632 0.00762 0.00027 0.00269 29 -0.13618 0.06936 -0.00277 0.01952 -0.00990 0.00686 30 -0.00287 0.00758 0.00324 0.00190 -0.00167 0.00097 31 0.01016 -0.02083 -0.01256 -0.04099 -0.01488 -0.02003 32 0.08653 -0.01627 0.00668 -0.03725 -0.00095 -0.00605 33 0.00268 -0.00733 -0.00230 -0.01443 -0.00462 -0.00706 34 -0.04365 -0.03374 0.02062 -0.00054 0.00837 -0.00145 35 -0.04456 0.05832 0.13639 -0.07314 -0.00109 -0.00990 36 -0.00646 -0.01667 -0.00655 0.00654 0.00293 0.00024 37 0.03288 -0.00371 -0.03592 0.01459 -0.00189 0.00177 38 0.03782 -0.01335 -0.06156 0.02843 -0.00197 0.00331 39 0.00593 -0.00015 -0.00599 0.00208 -0.00064 0.00033 40 -0.00429 0.02527 0.02009 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59 -0.00852 -0.13955 0.17917 0.26223 -0.58615 0.01192 60 -0.07053 -0.15783 -0.00932 -0.12572 -0.06643 0.33121 61 0.04740 0.01964 0.12636 0.27137 -0.30080 -0.41599 62 0.01416 -0.01117 0.04731 0.09684 -0.07522 -0.36312 63 -0.03551 -0.09548 -0.05121 -0.15608 0.23884 -0.24987 64 -0.05303 -0.02659 -0.07647 0.07294 -0.02353 0.01244 65 0.04345 -0.03133 -0.03968 0.03227 -0.00837 0.01226 66 -0.02237 -0.03523 -0.04279 0.02401 -0.00948 -0.00174 67 0.15937 -0.04640 0.02537 0.01577 -0.00877 0.02358 68 0.18343 -0.02621 0.04353 0.00149 -0.01029 0.02476 69 0.11655 -0.01573 0.02805 0.00136 -0.00533 0.01870 61 62 63 64 65 66 P.Frequency 1550.61 1617.87 1664.65 2807.43 3044.37 3083.81 1 -0.00188 0.01379 -0.00973 -0.00006 0.00017 -0.00022 2 -0.00246 -0.02123 0.01389 0.00062 -0.00024 0.00052 3 -0.00046 0.00762 -0.00510 -0.00009 0.00011 -0.00032 4 0.02011 -0.01901 0.01658 -0.00114 -0.00010 0.00190 5 0.00595 0.04316 -0.02537 -0.00137 -0.00027 -0.00122 6 0.00828 -0.01142 0.00875 -0.00030 0.00003 0.00121 7 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0.04709 0.00530 0.00820 -0.03683 -0.00009 0.00036 45 0.02254 -0.01345 -0.01570 0.00637 0.00007 -0.00029 46 -0.01751 -0.05670 -0.03195 -0.00458 -0.00138 0.00125 47 -0.04356 -0.01779 -0.01100 0.02013 0.00126 -0.00032 48 -0.02050 -0.02686 -0.01546 0.00432 -0.00014 0.00083 49 0.01031 0.01504 0.00922 -0.00526 0.00013 -0.00011 50 0.01694 0.00261 -0.00237 -0.01114 -0.00036 0.00008 51 0.00928 0.00627 0.00260 -0.00499 -0.00004 -0.00034 52 0.00403 0.03136 0.02108 0.00077 0.00070 -0.00054 53 0.00714 0.00156 -0.00002 -0.00334 -0.00030 -0.00035 54 0.00381 0.01251 0.00816 -0.00076 0.00005 -0.00028 55 0.03458 0.02239 -0.00045 -0.00087 -0.20548 0.02169 56 -0.01986 -0.03156 0.00526 -0.00290 -0.38128 0.05514 57 0.00219 0.04106 -0.00899 -0.00125 -0.18409 0.02142 58 0.00033 0.00014 0.00099 -0.00760 0.67028 0.15630 59 -0.04443 -0.01720 -0.00751 -0.00056 0.04570 0.01363 60 -0.00730 -0.00358 -0.00120 0.00258 -0.21047 -0.04703 61 -0.01056 0.00588 -0.00893 -0.00208 -0.25486 0.07382 62 0.00309 0.01946 -0.00700 0.00351 0.40567 -0.12621 63 0.01555 0.02240 -0.00189 0.00012 -0.13379 0.04300 64 0.06558 0.06928 -0.08113 0.00175 0.00046 0.01199 65 -0.01138 0.10721 -0.10968 0.00290 -0.00253 -0.02029 66 0.02530 0.01364 -0.02005 0.00037 -0.00011 0.00350 67 -0.05014 0.35593 0.38135 -0.58160 -0.00233 0.00618 68 -0.07927 0.30920 0.35790 0.76437 0.00081 -0.01113 69 -0.06054 0.22529 0.25345 -0.01292 -0.00178 0.00102 67 68 69 P.Frequency 3098.55 3114.79 3242.14 1 0.00008 0.00026 0.00062 2 -0.00009 -0.00052 0.00056 3 0.00004 0.00016 0.00017 4 0.00002 -0.00084 -0.00183 5 0.00001 0.00048 -0.00026 6 -0.00000 -0.00044 -0.00085 7 0.00010 0.00041 0.00091 8 0.00030 0.00016 0.00019 9 -0.00013 -0.00001 0.00042 10 -0.00001 -0.00001 0.00341 11 -0.00014 0.00002 0.00000 12 0.00026 0.00012 0.00146 13 0.01876 -0.00466 -0.00209 14 0.00134 0.00082 -0.00053 15 -0.00505 0.00152 0.00082 16 -0.21462 0.05862 0.03104 17 -0.01637 0.00351 0.00199 18 0.06163 -0.01575 -0.00878 19 0.08423 -0.00216 -0.00270 20 0.00216 0.08790 -0.00074 21 0.01121 0.00778 -0.00054 22 -0.00024 -0.00005 -0.00018 23 0.00016 -0.00010 -0.00024 24 0.00037 -0.00011 0.00003 25 -0.00022 -0.00045 -0.00042 26 0.00004 0.00012 0.00025 27 -0.00020 -0.00007 -0.00032 28 0.00001 -0.00006 -0.00060 29 -0.00016 -0.00014 -0.00184 30 -0.00003 -0.00007 -0.00023 31 -0.00199 0.00019 -0.04166 32 0.00300 0.00069 0.06780 33 -0.00083 0.00006 -0.01938 34 -0.00012 -0.00000 0.00009 35 0.00001 -0.00011 0.00158 36 -0.00005 -0.00001 0.00009 37 0.00011 -0.00003 0.00026 38 0.00011 -0.00006 0.00019 39 0.00004 -0.00005 -0.00004 40 0.00008 -0.00001 -0.00036 41 -0.00015 0.00003 -0.00116 42 0.00002 0.00002 -0.00000 43 -0.00034 0.00000 0.00031 44 0.00059 -0.00011 0.00017 45 -0.00005 -0.00001 0.00012 46 0.00017 0.00051 -0.00137 47 0.00007 -0.00030 0.00102 48 0.00015 0.00007 -0.00021 49 0.00002 -0.00006 0.00009 50 -0.00003 -0.00010 -0.00038 51 -0.00009 -0.00008 -0.00004 52 0.00008 -0.00033 0.00088 53 -0.00024 0.00018 -0.00023 54 -0.00018 0.00013 0.00031 55 -0.18444 -0.30115 0.00872 56 -0.38463 -0.55189 0.01695 57 -0.19355 -0.28457 0.00878 58 -0.59721 -0.00361 0.01781 59 -0.04261 0.01608 0.00124 60 0.20010 0.00207 -0.00587 61 -0.22748 0.33130 0.00589 62 0.40094 -0.52258 -0.01030 63 -0.13952 0.18976 0.00365 64 0.01749 0.00204 0.46394 65 -0.03100 -0.00447 -0.80461 66 0.00731 0.00074 0.21711 67 0.00594 -0.00074 -0.00045 68 -0.01144 0.00131 0.00227 69 0.00016 0.00060 -0.00006 ---------------------------------------------------------------------------- Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -0.000 || -0.124 0.006 0.027 2 -0.000 || -0.140 -0.182 -0.047 3 0.000 || 0.113 0.161 -0.014 4 0.000 || 0.127 -0.051 -0.232 5 0.000 || 0.051 -0.157 0.052 6 0.000 || -0.028 -0.205 0.021 7 46.917 || 0.015 -0.175 -0.076 8 72.481 || -0.041 0.133 0.013 9 90.811 || -0.061 0.074 -0.272 10 106.828 || -0.334 0.004 0.275 11 127.701 || 0.296 0.020 -0.085 12 149.368 || 0.226 0.091 -0.099 13 173.386 || 0.048 0.119 -0.098 14 194.092 || -0.006 -0.039 -0.134 15 202.316 || -0.052 0.175 0.103 16 240.109 || -0.053 -0.122 -0.047 17 252.062 || 0.091 -0.020 0.070 18 331.612 || -0.098 0.122 0.021 19 336.946 || 0.019 -0.134 -0.076 20 358.256 || -0.245 0.026 -0.066 21 368.587 || 0.241 0.025 -0.066 22 395.324 || 0.371 0.378 0.164 23 426.442 || 0.355 0.043 0.225 24 472.526 || -0.397 -0.206 0.018 25 503.020 || -0.066 0.135 0.014 26 523.698 || -0.126 0.227 -0.250 27 577.085 || 0.456 -0.095 0.096 28 679.856 || 0.179 0.078 0.024 29 699.611 || -0.222 -0.727 -0.233 30 714.787 || -0.327 -0.591 -0.202 31 726.699 || 0.107 0.088 -0.071 32 770.009 || 0.081 0.084 -0.498 33 775.420 || -0.307 -0.100 0.328 34 782.331 || -0.398 -0.446 -0.313 35 798.825 || -0.122 -0.658 0.328 36 814.139 || 0.794 -0.359 0.233 37 867.295 || -0.239 0.778 0.123 38 931.012 || 0.270 1.412 0.212 39 980.623 || -0.208 -0.729 -0.087 40 989.881 || -0.425 -0.013 0.634 41 1022.174 || -0.945 -0.388 1.084 42 1048.197 || 1.702 -0.208 0.484 43 1075.977 || 0.680 -0.545 0.379 44 1101.079 || -0.671 -1.038 -0.404 45 1146.148 || 0.800 -2.333 -0.331 46 1182.752 || -1.102 2.681 0.074 47 1230.638 || -0.077 3.446 0.322 48 1263.669 || -5.038 -2.246 -1.624 49 1277.528 || 0.282 2.490 0.416 50 1337.800 || -3.264 2.923 -1.021 51 1347.296 || -0.541 -0.294 -0.102 52 1357.122 || 1.047 1.132 0.656 53 1377.827 || 1.775 -0.343 0.750 54 1392.764 || -0.069 0.944 -0.323 55 1425.329 || 0.694 -0.567 0.171 56 1431.552 || 1.991 -0.347 0.050 57 1469.842 || 0.318 0.108 -0.268 58 1481.264 || 1.978 -1.638 1.002 59 1507.958 || 0.214 -0.306 0.269 60 1517.724 || 0.203 -0.624 0.125 61 1550.608 || 1.296 3.193 0.773 62 1617.865 || -0.224 -1.490 -0.208 63 1664.646 || 2.700 0.084 1.094 64 2807.432 || -1.098 2.202 -0.123 65 3044.365 || -0.155 -0.245 0.630 66 3083.808 || -0.409 -0.275 -0.461 67 3098.548 || 1.075 -0.109 0.278 68 3114.791 || -0.078 0.478 0.072 69 3242.138 || 1.129 -0.193 0.380 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 -0.000 || 0.000699 0.016 0.682 0.070 2 -0.000 || 0.002369 0.055 2.310 0.238 3 0.000 || 0.001681 0.039 1.639 0.169 4 0.000 || 0.003142 0.072 3.063 0.316 5 0.000 || 0.001293 0.030 1.260 0.130 6 0.000 || 0.001875 0.043 1.828 0.188 7 46.917 || 0.001595 0.037 1.555 0.160 8 72.481 || 0.000843 0.019 0.822 0.085 9 90.811 || 0.003614 0.083 3.523 0.363 10 106.828 || 0.008112 0.187 7.908 0.815 11 127.701 || 0.004142 0.096 4.037 0.416 12 149.368 || 0.002993 0.069 2.918 0.301 13 173.386 || 0.001130 0.026 1.101 0.113 14 194.092 || 0.000844 0.019 0.822 0.085 15 202.316 || 0.001903 0.044 1.855 0.191 16 240.109 || 0.000862 0.020 0.840 0.087 17 252.062 || 0.000595 0.014 0.580 0.060 18 331.612 || 0.001080 0.025 1.053 0.108 19 336.946 || 0.001049 0.024 1.022 0.105 20 358.256 || 0.002815 0.065 2.744 0.283 21 368.587 || 0.002738 0.063 2.670 0.275 22 395.324 || 0.013327 0.307 12.992 1.338 23 426.442 || 0.007748 0.179 7.553 0.778 24 472.526 || 0.008686 0.200 8.468 0.872 25 503.020 || 0.000989 0.023 0.964 0.099 26 523.698 || 0.005641 0.130 5.499 0.566 27 577.085 || 0.009783 0.226 9.537 0.983 28 679.856 || 0.001682 0.039 1.640 0.169 29 699.611 || 0.027378 0.632 26.690 2.750 30 714.787 || 0.021557 0.497 21.014 2.165 31 726.699 || 0.001051 0.024 1.025 0.106 32 770.009 || 0.011322 0.261 11.037 1.137 33 775.420 || 0.009184 0.212 8.953 0.922 34 782.331 || 0.019716 0.455 19.220 1.980 35 798.825 || 0.024093 0.556 23.487 2.420 36 814.139 || 0.035294 0.814 34.407 3.545 37 867.295 || 0.029334 0.677 28.596 2.946 38 931.012 || 0.091582 2.113 89.278 9.198 39 980.623 || 0.025228 0.582 24.593 2.534 40 989.881 || 0.025275 0.583 24.639 2.538 41 1022.174 || 0.096190 2.219 93.771 9.661 42 1048.197 || 0.137635 3.175 134.173 13.823 43 1075.977 || 0.039157 0.903 38.172 3.933 44 1101.079 || 0.073271 1.690 71.428 7.359 45 1146.148 || 0.268464 6.194 261.712 26.962 46 1182.752 || 0.364351 8.406 355.187 36.592 47 1230.638 || 0.519400 11.983 506.337 52.164 48 1263.669 || 1.433327 33.068 1397.278 143.951 49 1277.528 || 0.279697 6.453 272.663 28.090 50 1337.800 || 0.877227 20.238 855.164 88.101 51 1347.296 || 0.016891 0.390 16.467 1.696 52 1357.122 || 0.121692 2.808 118.631 12.222 53 1377.827 || 0.165998 3.830 161.823 16.671 54 1392.764 || 0.043376 1.001 42.285 4.356 55 1425.329 || 0.036072 0.832 35.165 3.623 56 1431.552 || 0.177210 4.088 172.753 17.797 57 1469.842 || 0.007986 0.184 7.785 0.802 58 1481.264 || 0.329392 7.599 321.108 33.081 59 1507.958 || 0.009171 0.212 8.940 0.921 60 1517.724 || 0.019368 0.447 18.881 1.945 61 1550.608 || 0.540638 12.473 527.041 54.297 62 1617.865 || 0.100226 2.312 97.705 10.066 63 1664.646 || 0.368101 8.492 358.843 36.969 64 2807.432 || 0.263190 6.072 256.570 26.433 65 3044.365 || 0.020828 0.481 20.304 2.092 66 3083.808 || 0.019747 0.456 19.250 1.983 67 3098.548 || 0.053988 1.246 52.630 5.422 68 3114.791 || 0.010373 0.239 10.112 1.042 69 3242.138 || 0.063137 1.457 61.549 6.341 ---------------------------------------------------------------------------- vib:animation F Task times cpu: 80053.1s wall: 80248.1s NWChem Input Module ------------------- unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 dielecinf: 1.7769 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 0.98000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 8.000 1.576 2 7.000 2.126 3 8.000 1.576 4 6.000 1.635 5 6.000 1.635 6 1.000 1.172 7 6.000 2.096 8 6.000 1.635 9 6.000 1.635 10 6.000 1.635 11 6.000 1.635 12 7.000 2.126 13 8.000 1.576 14 8.000 1.576 15 8.000 1.576 16 7.000 2.126 17 8.000 1.576 18 8.000 1.576 19 1.000 1.172 20 1.000 1.172 21 1.000 1.172 22 1.000 1.172 23 1.000 1.172 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -1.00878244 -6.93830163 -0.14687053 1.576 2 -2.14939662 -4.99209200 -0.78714319 2.126 3 -4.31817335 -5.03718078 -1.69139687 1.576 4 -0.97663246 -2.58213193 -0.49289844 1.635 5 -2.38276065 -0.28654137 -1.40238455 1.635 6 -4.35871196 -0.43758419 -0.85168272 1.172 7 -2.30661455 -0.06796717 -4.32070331 2.096 8 -1.28762577 2.03907615 -0.15136941 1.635 9 1.19623886 2.15071006 0.83591967 1.635 10 2.61004413 -0.14083896 0.95682618 1.635 11 1.38784359 -2.46469499 0.48627090 1.635 12 5.18263937 -0.22672420 1.75966823 2.126 13 6.40955440 1.75408045 1.91672118 1.576 14 6.12115680 -2.33355531 2.23174681 1.576 15 2.11724215 4.27723368 1.73669506 1.576 16 -2.81325254 4.15197948 -0.09366269 2.126 17 -1.97802936 6.24711745 0.83180337 1.576 18 -5.00042102 4.05489980 -0.94344818 1.576 19 -3.18078278 -1.72215347 -5.17596373 1.172 20 -0.35799933 0.07121811 -4.97810332 1.172 21 -3.33631280 1.60633256 -4.92846138 1.172 22 2.37805566 -4.18145355 0.95024074 1.172 23 0.67375840 5.53066876 1.54770355 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 62, 0 ) 0 2 ( 56, 0 ) 0 3 ( 60, 0 ) 0 4 ( 13, 0 ) 0 5 ( 9, 0 ) 0 6 ( 49, 0 ) 0 7 ( 77, 0 ) 0 8 ( 14, 0 ) 0 9 ( 29, 0 ) 0 10 ( 18, 0 ) 0 11 ( 31, 0 ) 0 12 ( 62, 0 ) 0 13 ( 60, 0 ) 0 14 ( 61, 0 ) 0 15 ( 62, 0 ) 0 16 ( 53, 0 ) 0 17 ( 58, 0 ) 0 18 ( 60, 0 ) 0 19 ( 27, 0 ) 0 20 ( 29, 0 ) 0 21 ( 31, 0 ) 0 22 ( 55, 0 ) 0 23 ( 27, 0 ) 0 number of -cosmo- surface points = 1003 molecular surface = 225.969 angstrom**2 molecular volume = 133.170 angstrom**3 G(cav/disp) = 1.990 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 23 No. of electrons : 126 Alpha electrons : 63 Beta electrons : 63 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 553 number of shells: 223 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 18.0 434 N 0.65 49 17.0 434 C 0.70 49 15.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 1103 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 6.94388E-07 Largest S eigenvalue : 5.55262E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 6.94D-07 9.95D-07 1.18D-06 1.68D-06 3.89D-06 5.55D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=C7H6N3O7 charge=-1 mult=1 Time after variat. SCF: 106352.8 Time prior to 1st pass: 106353.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62242422 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -961.3133647888 -2.23D+03 1.48D-07 9.99D-09106444.4 d= 0,ls=0.0,diis 2 -961.3133647879 9.13D-10 1.11D-07 1.98D-08106535.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62238382 Stack Space remaining (MW): 62.26 62255612 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -961.3945963517 -8.12D-02 2.19D-03 1.58D-02106635.4 d= 0,ls=0.0,diis 2 -961.3956196573 -1.02D-03 3.22D-04 3.64D-02106734.1 d= 0,ls=0.0,diis 3 -961.3996758802 -4.06D-03 1.64D-04 1.05D-03106836.2 d= 0,ls=0.0,diis 4 -961.3997364077 -6.05D-05 5.03D-05 5.05D-04106939.6 d= 0,ls=0.0,diis 5 -961.3997745715 -3.82D-05 2.26D-05 1.83D-04107038.7 d= 0,ls=0.0,diis 6 -961.3997953363 -2.08D-05 6.51D-06 1.38D-05107141.8 d= 0,ls=0.0,diis 7 -961.3997959661 -6.30D-07 2.57D-06 2.36D-06107244.1 Total DFT energy = -961.399795966136 One electron energy = -3865.464434943462 Coulomb energy = 1742.079442348800 Exchange-Corr. energy = -121.256072514876 Nuclear repulsion energy = 1268.829879379944 COSMO energy = 14.411389763457 Numeric. integr. density = 126.000001505680 Total iterative time = 891.1s COSMO solvation results ----------------------- gas phase energy = -961.313364787894 sol phase energy = -961.399795966136 (electrostatic) solvation energy = 0.086431178241 ( 54.24 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.918170D+01 MO Center= 1.1D+00, 2.3D+00, 9.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 388 0.552724 15 O s 389 0.463099 15 O s 397 0.048048 15 O s 223 0.029950 9 C s Vector 2 Occ=2.000000D+00 E=-1.916703D+01 MO Center= -2.3D+00, -2.7D+00, -8.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552702 3 O s 60 0.463221 3 O s 72 -0.059159 3 O s 68 0.045843 3 O s 43 0.039499 2 N s 44 -0.030261 2 N px Vector 3 Occ=2.000000D+00 E=-1.916564D+01 MO Center= 3.4D+00, 9.3D-01, 1.0D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.552697 13 O s 331 0.463227 13 O s 343 -0.059959 13 O s 339 0.045186 13 O s 314 0.042434 12 N s 316 0.033021 12 N py Vector 4 Occ=2.000000D+00 E=-1.916395D+01 MO Center= -5.3D-01, -3.7D+00, -7.8D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552702 1 O s 2 0.463221 1 O s 14 -0.060883 1 O s 10 0.046027 1 O s 43 0.045732 2 N s Vector 5 Occ=2.000000D+00 E=-1.916243D+01 MO Center= 3.2D+00, -1.2D+00, 1.2D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 359 0.552701 14 O s 360 0.463231 14 O s 372 -0.057199 14 O s 368 0.045263 14 O s 314 0.041870 12 N s 316 -0.030333 12 N py Vector 6 Occ=2.000000D+00 E=-1.916169D+01 MO Center= -1.0D+00, 3.3D+00, 4.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.552718 17 O s 447 0.463188 17 O s 459 -0.060630 17 O s 455 0.047751 17 O s 430 0.045341 16 N s Vector 7 Occ=2.000000D+00 E=-1.915897D+01 MO Center= -2.6D+00, 2.1D+00, -5.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 475 0.552708 18 O s 476 0.463201 18 O s 488 -0.060214 18 O s 484 0.046887 18 O s 430 0.043772 16 N s 431 -0.028935 16 N px Vector 8 Occ=2.000000D+00 E=-1.456182D+01 MO Center= 2.7D+00, -1.2D-01, 9.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.559283 12 N s 302 0.457663 12 N s 310 0.052047 12 N s Vector 9 Occ=2.000000D+00 E=-1.455897D+01 MO Center= -1.1D+00, -2.6D+00, -4.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559279 2 N s 31 0.457659 2 N s 39 0.054239 2 N s Vector 10 Occ=2.000000D+00 E=-1.454930D+01 MO Center= -1.5D+00, 2.2D+00, -5.0D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 417 0.559285 16 N s 418 0.457622 16 N s 426 0.054963 16 N s Vector 11 Occ=2.000000D+00 E=-1.030293D+01 MO Center= 6.3D-01, 1.1D+00, 4.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 214 0.565319 9 C s 215 0.452722 9 C s 219 0.038523 9 C s 223 0.033130 9 C s Vector 12 Occ=2.000000D+00 E=-1.024478D+01 MO Center= 1.4D+00, -7.5D-02, 5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 243 0.565232 10 C s 244 0.452453 10 C s 252 0.059548 10 C s 248 0.033597 10 C s 314 -0.030946 12 N s Vector 13 Occ=2.000000D+00 E=-1.024100D+01 MO Center= -6.8D-01, 1.1D+00, -8.0D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 185 0.565266 8 C s 186 0.452480 8 C s 194 0.059191 8 C s 190 0.031310 8 C s Vector 14 Occ=2.000000D+00 E=-1.023799D+01 MO Center= -5.2D-01, -1.4D+00, -2.6D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565097 4 C s 89 0.452352 4 C s 97 0.063511 4 C s 43 -0.032308 2 N s 93 0.031460 4 C s Vector 15 Occ=2.000000D+00 E=-1.022182D+01 MO Center= 7.3D-01, -1.3D+00, 2.6D-01, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 0.564983 11 C s 273 0.452484 11 C s 277 0.041147 11 C s 281 0.031686 11 C s Vector 16 Occ=2.000000D+00 E=-1.021380D+01 MO Center= -1.3D+00, -1.5D-01, -7.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565344 5 C s 118 0.452523 5 C s 126 0.038799 5 C s 122 0.036839 5 C s 165 -0.025658 7 C s Vector 17 Occ=2.000000D+00 E=-1.016853D+01 MO Center= -1.2D+00, -3.6D-02, -2.3D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.565201 7 C s 157 0.452920 7 C s 165 0.064455 7 C s 161 0.031152 7 C s 169 0.028124 7 C s Vector 18 Occ=2.000000D+00 E=-1.231877D+00 MO Center= 3.0D+00, -1.1D-01, 1.0D+00, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.391110 12 N s 335 0.271157 13 O s 364 0.254947 14 O s 339 0.161448 13 O s 310 0.155891 12 N s 368 0.153057 14 O s 302 -0.139256 12 N s 331 -0.093276 13 O s 301 -0.092195 12 N s 314 0.091509 12 N s Vector 19 Occ=2.000000D+00 E=-1.229979D+00 MO Center= -1.3D+00, -2.9D+00, -4.5D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.391996 2 N s 64 0.265084 3 O s 6 0.263078 1 O s 10 0.161292 1 O s 68 0.157401 3 O s 39 0.150556 2 N s 31 -0.139151 2 N s 43 0.099250 2 N s 30 -0.092112 2 N s 60 -0.091147 3 O s Vector 20 Occ=2.000000D+00 E=-1.216413D+00 MO Center= -1.7D+00, 2.4D+00, -6.1D-02, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.387367 16 N s 480 0.277560 18 O s 451 0.243866 17 O s 484 0.175220 18 O s 426 0.160388 16 N s 455 0.142117 17 O s 418 -0.137517 16 N s 430 0.108497 16 N s 476 -0.096019 18 O s 417 -0.090899 16 N s Vector 21 Occ=2.000000D+00 E=-1.105326D+00 MO Center= 7.6D-01, 2.1D+00, 7.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 393 0.477420 15 O s 397 0.336325 15 O s 389 -0.162695 15 O s 219 0.160497 9 C s 223 0.145695 9 C s 388 -0.105363 15 O s 480 -0.102406 18 O s 225 -0.099275 9 C py 252 -0.099071 10 C s 484 -0.078374 18 O s Vector 22 Occ=2.000000D+00 E=-1.055717D+00 MO Center= 2.3D+00, -6.2D-01, 7.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 364 -0.325926 14 O s 335 0.320007 13 O s 368 -0.246620 14 O s 339 0.242103 13 O s 308 0.185844 12 N py 64 0.147506 3 O s 6 -0.146408 1 O s 304 0.129890 12 N py 10 -0.114304 1 O s 68 0.114823 3 O s Vector 23 Occ=2.000000D+00 E=-1.055367D+00 MO Center= -5.6D-01, -2.5D+00, -2.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.325589 1 O s 64 -0.324707 3 O s 10 0.249908 1 O s 68 -0.246696 3 O s 36 0.149915 2 N px 364 -0.149170 14 O s 335 0.145797 13 O s 2 -0.111819 1 O s 60 0.111261 3 O s 368 -0.111736 14 O s Vector 24 Occ=2.000000D+00 E=-1.037572D+00 MO Center= -1.5D+00, 2.6D+00, 7.0D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 451 0.379219 17 O s 480 -0.321961 18 O s 455 0.289425 17 O s 484 -0.252760 18 O s 423 0.138701 16 N px 447 -0.129444 17 O s 393 -0.120463 15 O s 476 0.110541 18 O s 424 0.101602 16 N py 419 0.096047 16 N px Vector 25 Occ=2.000000D+00 E=-9.065706D-01 MO Center= 1.8D-02, -2.0D-01, 1.1D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.221391 4 C s 248 0.208924 10 C s 277 0.201003 11 C s 190 0.193327 8 C s 122 0.167923 5 C s 219 0.137736 9 C s 393 -0.103182 15 O s 89 -0.081010 4 C s 397 -0.080067 15 O s 252 0.079585 10 C s Vector 26 Occ=2.000000D+00 E=-8.529913D-01 MO Center= -7.4D-02, 7.8D-01, 1.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.264939 8 C s 248 -0.207066 10 C s 430 -0.157359 16 N s 277 -0.147815 11 C s 422 0.146554 16 N s 480 -0.137295 18 O s 451 -0.136043 17 O s 424 -0.125408 16 N py 484 -0.119684 18 O s 455 -0.110798 17 O s Vector 27 Occ=2.000000D+00 E=-8.413405D-01 MO Center= 8.5D-02, -8.1D-01, 2.4D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.264729 4 C s 248 -0.196972 10 C s 43 -0.152454 2 N s 219 -0.139236 9 C s 35 0.131395 2 N s 37 0.129999 2 N py 64 -0.123061 3 O s 6 -0.117074 1 O s 314 0.114547 12 N s 68 -0.109994 3 O s Vector 28 Occ=2.000000D+00 E=-7.637128D-01 MO Center= -1.1D+00, -1.1D-01, -1.0D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.273013 7 C s 122 0.265164 5 C s 422 -0.148984 16 N s 35 -0.126773 2 N s 169 0.124724 7 C s 451 0.115442 17 O s 43 0.110987 2 N s 430 0.108107 16 N s 6 0.104351 1 O s 455 0.102944 17 O s Vector 29 Occ=2.000000D+00 E=-7.418129D-01 MO Center= 8.6D-01, -1.8D-01, 3.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.229696 12 N s 219 -0.177249 9 C s 277 -0.167504 11 C s 335 -0.149347 13 O s 364 -0.146263 14 O s 249 0.145411 10 C px 307 -0.143315 12 N px 310 0.139807 12 N s 368 -0.137511 14 O s 339 -0.135861 13 O s Vector 30 Occ=2.000000D+00 E=-7.147749D-01 MO Center= 2.1D-01, -1.9D-01, 2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 0.290146 9 C s 277 -0.282074 11 C s 35 0.168642 2 N s 250 0.125784 10 C py 64 -0.122408 3 O s 393 -0.119843 15 O s 68 -0.112191 3 O s 273 0.101395 11 C s 215 -0.097296 9 C s 395 -0.095376 15 O py Vector 31 Occ=2.000000D+00 E=-6.611069D-01 MO Center= -6.7D-01, 3.0D-01, -1.0D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 161 0.307072 7 C s 122 -0.168894 5 C s 422 0.137519 16 N s 165 0.114881 7 C s 190 -0.113028 8 C s 157 -0.109415 7 C s 306 -0.109572 12 N s 455 -0.106065 17 O s 125 -0.096242 5 C pz 451 -0.091759 17 O s Vector 32 Occ=2.000000D+00 E=-6.299874D-01 MO Center= -4.5D-01, 1.2D+00, 1.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 422 0.186049 16 N s 484 -0.167412 18 O s 480 -0.165471 18 O s 220 0.137075 9 C px 395 -0.134602 15 O py 190 -0.132515 8 C s 122 0.131289 5 C s 161 -0.119396 7 C s 194 -0.119055 8 C s 455 -0.116636 17 O s Vector 33 Occ=2.000000D+00 E=-6.049967D-01 MO Center= 8.8D-01, -5.4D-01, 3.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.214089 12 N s 339 -0.198050 13 O s 335 -0.181404 13 O s 248 -0.171740 10 C s 35 -0.168315 2 N s 68 0.164800 3 O s 368 -0.162449 14 O s 364 -0.153276 14 O s 64 0.152465 3 O s 93 0.128566 4 C s Vector 34 Occ=2.000000D+00 E=-5.794318D-01 MO Center= -1.2D-01, -9.8D-01, 5.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.172522 3 O s 10 0.164561 1 O s 64 0.151299 3 O s 6 0.148739 1 O s 35 -0.142265 2 N s 37 0.138332 2 N py 368 0.137856 14 O s 169 -0.123545 7 C s 364 0.121847 14 O s 339 0.116964 13 O s Vector 35 Occ=2.000000D+00 E=-5.627920D-01 MO Center= -1.5D-01, 6.1D-01, 2.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 395 0.180158 15 O py 451 -0.168449 17 O s 455 -0.164174 17 O s 10 0.140009 1 O s 6 0.129225 1 O s 399 0.129075 15 O py 391 0.124013 15 O py 430 0.117467 16 N s 422 0.104873 16 N s 277 -0.102791 11 C s Vector 36 Occ=2.000000D+00 E=-5.554953D-01 MO Center= 8.2D-01, 7.6D-01, 4.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 221 0.161285 9 C py 339 0.131902 13 O s 395 -0.122216 15 O py 335 0.115959 13 O s 424 0.112238 16 N py 217 0.110980 9 C py 248 -0.105884 10 C s 250 -0.103478 10 C py 309 -0.103518 12 N pz 224 -0.099814 9 C px Vector 37 Occ=2.000000D+00 E=-5.450642D-01 MO Center= 8.6D-01, -6.6D-01, 3.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 -0.208269 12 N pz 169 0.204248 7 C s 38 -0.139466 2 N pz 305 -0.136700 12 N pz 130 -0.131982 5 C s 313 -0.127754 12 N pz 338 -0.114809 13 O pz 126 0.113166 5 C s 102 0.108303 4 C px 425 -0.106399 16 N pz Vector 38 Occ=2.000000D+00 E=-5.411270D-01 MO Center= 2.3D-03, -1.6D+00, 2.0D-03, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.250286 2 N pz 309 -0.166565 12 N pz 34 0.164048 2 N pz 42 0.156015 2 N pz 9 0.132564 1 O pz 67 0.114833 3 O pz 305 -0.108991 12 N pz 313 -0.108582 12 N pz 13 0.101492 1 O pz 338 -0.093193 13 O pz Vector 39 Occ=2.000000D+00 E=-5.393500D-01 MO Center= 7.7D-01, -5.3D-01, 3.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.164531 12 N px 368 -0.136002 14 O s 364 -0.115703 14 O s 10 0.114988 1 O s 38 -0.109392 2 N pz 366 0.109937 14 O py 303 0.109169 12 N px 424 -0.097874 16 N py 6 0.095552 1 O s 309 -0.092776 12 N pz Vector 40 Occ=2.000000D+00 E=-5.348398D-01 MO Center= -4.8D-01, 1.2D+00, 1.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 425 0.255936 16 N pz 169 -0.169241 7 C s 421 0.167937 16 N pz 429 0.163103 16 N pz 126 -0.126279 5 C s 368 0.119252 14 O s 483 0.114577 18 O pz 454 0.111165 17 O pz 133 -0.106255 5 C pz 309 -0.098435 12 N pz Vector 41 Occ=2.000000D+00 E=-5.304286D-01 MO Center= -8.1D-01, -7.9D-01, -1.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.184262 2 N px 68 0.179773 3 O s 423 -0.148051 16 N px 64 0.146690 3 O s 484 -0.140746 18 O s 65 -0.134579 3 O px 10 -0.129113 1 O s 8 0.123003 1 O py 32 0.121037 2 N px 480 -0.118041 18 O s Vector 42 Occ=2.000000D+00 E=-5.203560D-01 MO Center= 4.9D-02, -3.4D-02, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 484 0.165307 18 O s 423 0.161537 16 N px 308 -0.136377 12 N py 480 0.134675 18 O s 481 -0.130098 18 O px 339 0.128695 13 O s 535 -0.115053 22 H s 368 -0.110466 14 O s 169 -0.108725 7 C s 419 0.107150 16 N px Vector 43 Occ=2.000000D+00 E=-5.173257D-01 MO Center= 3.0D-02, 2.6D-01, 6.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 0.140876 13 O s 93 0.130620 4 C s 455 0.130792 17 O s 337 0.125960 13 O py 308 -0.117265 12 N py 335 0.111934 13 O s 453 0.108973 17 O py 484 -0.106042 18 O s 423 -0.105183 16 N px 451 0.105425 17 O s Vector 44 Occ=2.000000D+00 E=-4.924233D-01 MO Center= -3.6D-01, 6.6D-01, -2.6D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.156027 15 O px 124 0.141050 5 C py 397 0.140883 15 O s 190 0.124399 8 C s 393 0.124574 15 O s 398 0.124417 15 O px 481 -0.113289 18 O px 390 0.109576 15 O px 430 0.106219 16 N s 120 0.096468 5 C py Vector 45 Occ=2.000000D+00 E=-4.594021D-01 MO Center= -2.4D-01, -1.4D-01, -3.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.151790 5 C px 250 -0.145991 10 C py 279 0.126599 11 C py 169 0.119803 7 C s 162 0.117807 7 C px 147 -0.116866 6 H s 278 0.110693 11 C px 119 0.106814 5 C px 246 -0.103561 10 C py 219 -0.092512 9 C s Vector 46 Occ=2.000000D+00 E=-4.432052D-01 MO Center= 3.4D-01, 9.1D-01, 1.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.205279 15 O pz 400 0.182022 15 O pz 222 0.162659 9 C pz 169 -0.143883 7 C s 392 0.140185 15 O pz 218 0.106683 9 C pz 130 0.105346 5 C s 131 0.102534 5 C px 125 0.095386 5 C pz 102 -0.094572 4 C px Vector 47 Occ=2.000000D+00 E=-4.339199D-01 MO Center= 7.1D-02, 1.1D-01, -2.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 396 0.171001 15 O pz 400 0.144610 15 O pz 279 -0.142198 11 C py 163 -0.131935 7 C py 535 0.121197 22 H s 392 0.117580 15 O pz 525 -0.111505 21 H s 221 -0.103870 9 C py 124 -0.101433 5 C py 275 -0.101399 11 C py Vector 48 Occ=2.000000D+00 E=-4.268362D-01 MO Center= -8.3D-02, 9.8D-01, -4.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 394 0.215862 15 O px 398 0.181664 15 O px 390 0.149509 15 O px 505 0.125440 19 H s 397 0.123838 15 O s 164 -0.114397 7 C pz 222 -0.112588 9 C pz 162 -0.106050 7 C px 393 0.096491 15 O s 125 0.092106 5 C pz Vector 49 Occ=2.000000D+00 E=-3.990449D-01 MO Center= -4.8D-01, 1.9D-01, -8.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -0.217731 7 C s 125 0.209744 5 C pz 164 -0.181841 7 C pz 121 0.139415 5 C pz 133 -0.135417 5 C pz 168 -0.131218 7 C pz 430 -0.131052 16 N s 130 0.129584 5 C s 396 -0.129375 15 O pz 515 0.129429 20 H s Vector 50 Occ=2.000000D+00 E=-3.801701D-01 MO Center= -1.0D+00, -4.4D-02, -1.5D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.217258 7 C py 525 0.169458 21 H s 505 -0.161121 19 H s 159 0.157517 7 C py 167 0.157774 7 C py 124 -0.135935 5 C py 524 0.121926 21 H s 504 -0.116415 19 H s 128 -0.115160 5 C py 394 0.095690 15 O px Vector 51 Occ=2.000000D+00 E=-3.645897D-01 MO Center= -9.6D-01, 5.3D-03, -1.3D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 -0.197715 7 C px 123 0.183234 5 C px 515 -0.173851 20 H s 147 -0.147759 6 H s 127 0.144359 5 C px 166 -0.144711 7 C px 158 -0.142746 7 C px 119 0.126190 5 C px 514 -0.125616 20 H s 146 -0.112596 6 H s Vector 52 Occ=2.000000D+00 E=-3.422686D-01 MO Center= 7.6D-01, -4.3D-01, 1.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 0.188596 7 C s 280 -0.186773 11 C pz 338 0.162893 13 O pz 251 -0.154735 10 C pz 342 0.152410 13 O pz 255 -0.128215 10 C pz 284 -0.128445 11 C pz 276 -0.122023 11 C pz 133 0.121326 5 C pz 67 0.113440 3 O pz Vector 53 Occ=2.000000D+00 E=-3.415486D-01 MO Center= 3.9D-01, 3.1D-01, 3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.186389 13 O px 340 0.171422 13 O px 452 -0.146400 17 O px 365 0.144606 14 O px 66 -0.142673 3 O py 456 -0.142156 17 O px 70 -0.135495 3 O py 369 0.132385 14 O px 332 0.131346 13 O px 453 0.129129 17 O py Vector 54 Occ=2.000000D+00 E=-3.304553D-01 MO Center= -5.5D-01, -1.5D+00, -1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.213216 3 O py 70 0.204642 3 O py 8 0.167422 1 O py 62 0.150286 3 O py 11 0.149253 1 O px 7 0.147707 1 O px 12 0.148374 1 O py 43 -0.138322 2 N s 367 0.126008 14 O pz 103 -0.121784 4 C py Vector 55 Occ=2.000000D+00 E=-3.278776D-01 MO Center= 7.1D-01, -1.7D+00, 2.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 338 0.190888 13 O pz 9 0.187082 1 O pz 67 -0.180519 3 O pz 342 0.176781 13 O pz 13 0.175781 1 O pz 71 -0.169897 3 O pz 367 -0.159595 14 O pz 365 0.153791 14 O px 371 -0.148187 14 O pz 369 0.144437 14 O px Vector 56 Occ=2.000000D+00 E=-3.265251D-01 MO Center= -3.3D-01, -4.4D-01, 4.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.172647 1 O pz 67 -0.170639 3 O pz 367 0.162714 14 O pz 13 0.160519 1 O pz 483 -0.159119 18 O pz 71 -0.157382 3 O pz 454 0.152749 17 O pz 371 0.151799 14 O pz 458 0.147686 17 O pz 487 -0.147264 18 O pz Vector 57 Occ=2.000000D+00 E=-3.243232D-01 MO Center= -4.3D-01, 1.4D+00, 2.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.235709 17 O pz 458 0.221695 17 O pz 483 -0.188582 18 O pz 487 -0.173680 18 O pz 450 0.162955 17 O pz 367 -0.161082 14 O pz 371 -0.150282 14 O pz 482 0.131285 18 O py 479 -0.129803 18 O pz 486 0.123877 18 O py Vector 58 Occ=2.000000D+00 E=-3.228526D-01 MO Center= 5.0D-01, 7.1D-01, 4.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 0.204612 14 O px 369 0.192932 14 O px 482 -0.147858 18 O py 361 0.143782 14 O px 486 -0.143835 18 O py 453 -0.132209 17 O py 336 0.128327 13 O px 394 0.123482 15 O px 457 -0.119529 17 O py 257 -0.113309 10 C px Vector 59 Occ=2.000000D+00 E=-3.107128D-01 MO Center= 7.4D-01, 9.7D-01, 4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.231722 18 O py 486 0.223207 18 O py 452 0.167366 17 O px 478 0.161520 18 O py 365 0.159696 14 O px 340 -0.157624 13 O px 369 0.157189 14 O px 336 -0.156223 13 O px 456 0.156457 17 O px 337 0.153711 13 O py Vector 60 Occ=2.000000D+00 E=-3.073121D-01 MO Center= -1.3D+00, -2.9D+00, -4.4D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.306503 3 O py 70 0.296292 3 O py 7 -0.267871 1 O px 11 -0.247694 1 O px 62 0.213205 3 O py 3 -0.187957 1 O px 72 0.161040 3 O s 44 0.149025 2 N px 12 -0.124832 1 O py 14 -0.118636 1 O s Vector 61 Occ=2.000000D+00 E=-2.995796D-01 MO Center= 7.0D-01, 1.3D+00, 5.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 482 0.204796 18 O py 452 0.201582 17 O px 486 0.198458 18 O py 456 0.191021 17 O px 336 0.169734 13 O px 340 0.166089 13 O px 337 -0.160076 13 O py 369 -0.147349 14 O px 365 -0.145301 14 O px 341 -0.143426 13 O py Vector 62 Occ=2.000000D+00 E=-2.742527D-01 MO Center= -2.9D-01, 7.3D-01, 1.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 193 0.200285 8 C pz 396 -0.180311 15 O pz 400 -0.178653 15 O pz 197 0.157112 8 C pz 96 -0.138681 4 C pz 189 0.130819 8 C pz 222 0.124892 9 C pz 392 -0.123549 15 O pz 201 0.119206 8 C pz 487 -0.119387 18 O pz Vector 63 Occ=2.000000D+00 E=-2.252406D-01 MO Center= 3.0D-02, -4.9D-02, 2.2D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.196642 10 C pz 255 0.189519 10 C pz 96 -0.167295 4 C pz 100 -0.160046 4 C pz 193 -0.155267 8 C pz 197 -0.149909 8 C pz 247 0.128670 10 C pz 169 -0.116711 7 C s 342 -0.113003 13 O pz 487 0.113562 18 O pz Vector 64 Occ=0.000000D+00 E=-1.138753D-01 MO Center= -8.3D-02, -1.7D+00, -1.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.273447 2 N pz 38 0.239124 2 N pz 284 -0.203816 11 C pz 71 -0.198312 3 O pz 13 -0.183334 1 O pz 280 -0.183338 11 C pz 67 -0.176260 3 O pz 169 0.164121 7 C s 288 -0.161067 11 C pz 9 -0.159594 1 O pz Vector 65 Occ=0.000000D+00 E=-1.068061D-01 MO Center= 6.0D-01, 1.2D+00, 4.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 429 0.242532 16 N pz 313 0.237950 12 N pz 425 0.212071 16 N pz 226 -0.209682 9 C pz 309 0.206755 12 N pz 222 -0.184047 9 C pz 371 -0.166073 14 O pz 487 -0.166836 18 O pz 133 0.163990 5 C pz 342 -0.163750 13 O pz Vector 66 Occ=0.000000D+00 E=-4.603769D-02 MO Center= 2.3D-01, -1.3D-01, 7.9D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 527 0.271611 21 H s 313 -0.267854 12 N pz 133 0.263914 5 C pz 433 0.261768 16 N pz 201 -0.250512 8 C pz 507 0.250664 19 H s 259 0.239852 10 C pz 131 -0.228215 5 C px 309 -0.222632 12 N pz 317 -0.215888 12 N pz Vector 67 Occ=0.000000D+00 E=-5.263961D-03 MO Center= -4.5D-01, -5.3D-02, -5.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.495562 7 C s 133 1.991439 5 C pz 149 -1.835649 6 H s 537 -1.749696 22 H s 131 -1.625523 5 C px 314 1.519305 12 N s 257 -1.356850 10 C px 517 -1.135165 20 H s 259 -1.067894 10 C pz 286 1.038639 11 C px Vector 68 Occ=0.000000D+00 E= 1.193578D-02 MO Center= 1.7D-01, 3.0D-02, 3.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 537 3.682861 22 H s 287 3.369091 11 C py 229 2.547962 9 C py 103 -1.816398 4 C py 547 -1.818571 23 H s 430 1.749974 16 N s 258 -1.725362 10 C py 200 -1.632430 8 C py 131 -1.443855 5 C px 199 1.417721 8 C px Vector 69 Occ=0.000000D+00 E= 1.299993D-02 MO Center= -3.8D-01, 4.8D-01, -2.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 2.815201 7 C s 229 -1.462886 9 C py 149 -1.408800 6 H s 547 1.408607 23 H s 200 1.270567 8 C py 430 -1.131318 16 N s 507 -1.046721 19 H s 314 -0.925191 12 N s 133 0.813035 5 C pz 258 0.804037 10 C py Vector 70 Occ=0.000000D+00 E= 1.494942D-02 MO Center= -8.2D-02, -6.4D-01, -6.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.339648 7 C s 537 3.320811 22 H s 287 2.447080 11 C py 286 -1.984388 11 C px 527 -1.889901 21 H s 257 1.759233 10 C px 314 -1.718928 12 N s 133 1.419697 5 C pz 43 -1.344107 2 N s 103 -1.279690 4 C py Vector 71 Occ=0.000000D+00 E= 1.897138D-02 MO Center= -1.2D+00, -1.5D-01, -1.2D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 6.761240 7 C s 149 4.119766 6 H s 130 -3.177622 5 C s 131 3.071800 5 C px 517 -1.878925 20 H s 198 -1.175172 8 C s 101 -1.132120 4 C s 285 -1.046350 11 C s 256 -1.032695 10 C s 172 1.003005 7 C pz Vector 72 Occ=0.000000D+00 E= 3.836716D-02 MO Center= -8.2D-01, -3.5D-01, -1.4D+00, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 527 3.770087 21 H s 43 2.850709 2 N s 537 2.828053 22 H s 103 2.602343 4 C py 507 -2.192665 19 H s 430 1.945542 16 N s 130 -1.707942 5 C s 131 -1.691392 5 C px 171 -1.546383 7 C py 285 -1.514385 11 C s Vector 73 Occ=0.000000D+00 E= 4.037387D-02 MO Center= 7.4D-02, 5.2D-01, -1.6D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.156661 6 H s 257 3.128227 10 C px 131 2.874618 5 C px 507 -2.649737 19 H s 547 -2.537912 23 H s 537 -2.336993 22 H s 314 -2.324677 12 N s 517 2.245546 20 H s 229 1.935735 9 C py 431 -1.733556 16 N px Vector 74 Occ=0.000000D+00 E= 4.456679D-02 MO Center= 2.6D-01, -2.0D-01, -4.5D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.582678 16 N s 43 5.188343 2 N s 257 4.911153 10 C px 102 4.316993 4 C px 199 4.230827 8 C px 200 -3.602099 8 C py 103 3.368347 4 C py 130 -2.920217 5 C s 507 2.776504 19 H s 169 2.667326 7 C s Vector 75 Occ=0.000000D+00 E= 5.934776D-02 MO Center= -3.8D-01, 3.2D-01, -5.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 6.832439 7 C s 130 -5.282939 5 C s 43 4.342719 2 N s 430 4.192151 16 N s 133 3.317700 5 C pz 314 3.223320 12 N s 102 3.148957 4 C px 517 2.795451 20 H s 527 -2.383167 21 H s 199 2.321408 8 C px Vector 76 Occ=0.000000D+00 E= 6.498368D-02 MO Center= -4.1D-01, -3.1D-01, -4.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.035909 7 C s 430 3.116784 16 N s 132 -2.713895 5 C py 14 -2.249356 1 O s 130 -2.183025 5 C s 343 -2.144730 13 O s 199 2.080275 8 C px 45 -2.026459 2 N py 316 1.844186 12 N py 314 1.831818 12 N s Vector 77 Occ=0.000000D+00 E= 6.952104D-02 MO Center= -4.8D-01, -8.5D-02, -1.9D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.125918 7 C s 133 9.877169 5 C pz 130 -8.662444 5 C s 172 6.290206 7 C pz 199 5.695571 8 C px 102 5.605158 4 C px 131 -5.334796 5 C px 430 4.894375 16 N s 43 4.552129 2 N s 149 -4.329460 6 H s Vector 78 Occ=0.000000D+00 E= 7.471480D-02 MO Center= -2.0D-01, 1.4D-01, -8.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.105896 7 C s 200 6.278795 8 C py 132 -5.510861 5 C py 103 4.892870 4 C py 507 3.943105 19 H s 43 3.884112 2 N s 527 -3.635360 21 H s 171 3.372896 7 C py 130 -3.290357 5 C s 430 -3.297701 16 N s Vector 79 Occ=0.000000D+00 E= 7.801706D-02 MO Center= 1.3D-01, 2.8D-01, 2.4D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.155568 7 C s 130 -5.739474 5 C s 199 4.775273 8 C px 430 4.778024 16 N s 43 3.914967 2 N s 133 3.411450 5 C pz 102 3.394181 4 C px 256 -3.375579 10 C s 537 3.041343 22 H s 285 -2.925108 11 C s Vector 80 Occ=0.000000D+00 E= 8.196838D-02 MO Center= 1.5D-01, -2.0D-01, -5.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.206133 7 C s 133 5.737417 5 C pz 130 -5.063419 5 C s 314 -3.743204 12 N s 199 3.413014 8 C px 430 3.294096 16 N s 102 3.113442 4 C px 103 -3.123399 4 C py 172 3.069428 7 C pz 132 3.027503 5 C py Vector 81 Occ=0.000000D+00 E= 9.076704D-02 MO Center= 3.0D-01, 8.4D-01, 5.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 6.036358 12 N s 257 -5.026055 10 C px 199 -4.409119 8 C px 132 4.336983 5 C py 229 4.054862 9 C py 228 3.549305 9 C px 169 -3.378628 7 C s 343 -3.051662 13 O s 430 -3.018672 16 N s 547 -2.444532 23 H s Vector 82 Occ=0.000000D+00 E= 9.700792D-02 MO Center= 5.4D-02, -5.4D-01, 4.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.246794 2 N s 314 -5.696190 12 N s 103 5.506880 4 C py 257 4.669262 10 C px 169 -4.434214 7 C s 287 -3.615669 11 C py 14 -3.395409 1 O s 102 3.249722 4 C px 258 2.786568 10 C py 517 2.798541 20 H s Vector 83 Occ=0.000000D+00 E= 1.020288D-01 MO Center= 6.9D-01, -4.4D-01, -1.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.709571 7 C s 314 6.041309 12 N s 257 -5.432380 10 C px 133 3.417993 5 C pz 287 -3.384707 11 C py 228 2.832307 9 C px 537 -2.757231 22 H s 286 2.552217 11 C px 172 2.290893 7 C pz 130 -2.108085 5 C s Vector 84 Occ=0.000000D+00 E= 1.061410D-01 MO Center= -6.5D-01, 3.8D-01, 1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 6.017414 7 C s 430 -5.526551 16 N s 488 3.062931 18 O s 200 3.038808 8 C py 287 -2.695150 11 C py 537 -2.615613 22 H s 259 -2.598175 10 C pz 132 -2.571143 5 C py 149 -2.375319 6 H s 133 2.343251 5 C pz Vector 85 Occ=0.000000D+00 E= 1.119870D-01 MO Center= -3.7D-01, -5.4D-01, 8.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 2.983754 3 O s 149 -2.791340 6 H s 459 -2.485186 17 O s 343 -2.010654 13 O s 44 1.992987 2 N px 130 1.844974 5 C s 431 1.774653 16 N px 316 1.708914 12 N py 199 -1.666658 8 C px 372 1.660024 14 O s Vector 86 Occ=0.000000D+00 E= 1.161715D-01 MO Center= -9.6D-02, -7.4D-01, -2.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.803355 7 C s 131 -6.218733 5 C px 287 5.592668 11 C py 133 5.238397 5 C pz 537 4.337003 22 H s 286 -3.775261 11 C px 104 -3.561554 4 C pz 103 -3.157945 4 C py 149 -2.832533 6 H s 199 2.742769 8 C px Vector 87 Occ=0.000000D+00 E= 1.211337D-01 MO Center= -3.2D-01, 7.4D-02, -5.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.883618 7 C s 130 -3.780525 5 C s 286 -3.586271 11 C px 287 3.365498 11 C py 537 3.359294 22 H s 172 2.854451 7 C pz 201 2.828415 8 C pz 103 -2.696474 4 C py 459 2.665106 17 O s 257 2.420209 10 C px Vector 88 Occ=0.000000D+00 E= 1.279735D-01 MO Center= -2.4D-01, -3.6D-01, -3.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.217806 12 N s 257 -6.384215 10 C px 430 5.490988 16 N s 169 5.014315 7 C s 259 -5.005055 10 C pz 229 4.230119 9 C py 372 -3.846367 14 O s 507 -3.803215 19 H s 488 -3.191884 18 O s 200 -3.127662 8 C py Vector 89 Occ=0.000000D+00 E= 1.317830D-01 MO Center= 4.2D-01, 2.4D-01, -4.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 18.534628 7 C s 130 -9.311754 5 C s 200 5.440106 8 C py 133 5.311295 5 C pz 229 -4.730739 9 C py 102 4.000405 4 C px 227 -3.963382 9 C s 198 -3.786094 8 C s 172 3.756289 7 C pz 101 -3.698344 4 C s Vector 90 Occ=0.000000D+00 E= 1.360256D-01 MO Center= 1.8D-02, -1.8D-01, -1.4D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.502156 7 C s 130 -5.912653 5 C s 149 4.713787 6 H s 131 4.133224 5 C px 517 -4.086552 20 H s 259 3.158506 10 C pz 537 -3.118992 22 H s 43 2.962123 2 N s 286 2.969146 11 C px 229 -2.865133 9 C py Vector 91 Occ=0.000000D+00 E= 1.411460D-01 MO Center= -7.1D-02, 1.2D-01, -4.4D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 201 6.419686 8 C pz 314 6.081792 12 N s 230 -4.851215 9 C pz 488 3.406203 18 O s 537 -3.237403 22 H s 527 3.081780 21 H s 43 2.975926 2 N s 257 -2.830563 10 C px 200 -2.577913 8 C py 172 2.494767 7 C pz Vector 92 Occ=0.000000D+00 E= 1.461496D-01 MO Center= 2.6D-01, -1.9D-02, 2.8D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.986367 2 N s 287 -8.008211 11 C py 229 -6.591330 9 C py 537 -5.957911 22 H s 103 5.902099 4 C py 258 5.558010 10 C py 316 -4.907701 12 N py 102 4.695595 4 C px 372 -4.295121 14 O s 14 -4.243821 1 O s Vector 93 Occ=0.000000D+00 E= 1.477983D-01 MO Center= -3.7D-01, 5.1D-02, -5.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.468656 7 C s 131 4.897415 5 C px 104 4.785647 4 C pz 430 -4.599993 16 N s 171 -4.444896 7 C py 72 4.007928 3 O s 200 3.953569 8 C py 130 -3.809533 5 C s 172 3.420257 7 C pz 314 3.388747 12 N s Vector 94 Occ=0.000000D+00 E= 1.511680D-01 MO Center= -6.9D-01, 5.1D-01, -7.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.010340 7 C s 199 8.080578 8 C px 257 7.535384 10 C px 130 -6.229303 5 C s 149 5.142462 6 H s 228 -5.153285 9 C px 133 4.781246 5 C pz 102 4.677285 4 C px 229 4.484609 9 C py 103 -4.190410 4 C py Vector 95 Occ=0.000000D+00 E= 1.555021D-01 MO Center= -2.2D-01, -3.6D-03, -8.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.647438 7 C s 430 -11.079501 16 N s 314 -10.210160 12 N s 133 8.335367 5 C pz 131 7.852922 5 C px 200 7.216698 8 C py 343 5.465341 13 O s 170 -5.068728 7 C px 507 -4.887921 19 H s 257 4.724785 10 C px Vector 96 Occ=0.000000D+00 E= 1.591624D-01 MO Center= 1.3D-02, 1.1D-01, -1.1D+00, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.003219 7 C s 130 -7.807087 5 C s 228 7.716088 9 C px 257 -7.322170 10 C px 314 7.249769 12 N s 133 6.491314 5 C pz 459 -6.145657 17 O s 431 5.846710 16 N px 172 5.575925 7 C pz 43 5.165695 2 N s Vector 97 Occ=0.000000D+00 E= 1.620476D-01 MO Center= -1.3D-01, -2.6D-01, -8.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 8.677606 5 C px 314 6.394050 12 N s 537 -6.079734 22 H s 517 5.861984 20 H s 286 4.847979 11 C px 527 -4.858922 21 H s 43 -4.641296 2 N s 170 -4.490520 7 C px 257 -4.356788 10 C px 287 -3.981933 11 C py Vector 98 Occ=0.000000D+00 E= 1.663002D-01 MO Center= -2.9D-01, 1.4D-01, -3.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.214246 7 C s 287 5.582091 11 C py 430 -5.241773 16 N s 459 4.731069 17 O s 103 -4.267366 4 C py 130 -3.834512 5 C s 199 -3.559980 8 C px 316 3.209798 12 N py 258 -3.171452 10 C py 286 3.041412 11 C px Vector 99 Occ=0.000000D+00 E= 1.737519D-01 MO Center= -5.2D-01, -4.5D-01, -7.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.879729 2 N s 430 -8.802593 16 N s 103 8.198132 4 C py 169 -6.493971 7 C s 14 -4.957944 1 O s 488 4.320286 18 O s 200 4.222779 8 C py 316 3.907381 12 N py 201 -3.869487 8 C pz 171 -3.626713 7 C py Vector 100 Occ=0.000000D+00 E= 1.784640D-01 MO Center= -6.1D-01, 1.2D-01, -8.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -7.666239 16 N s 200 7.094606 8 C py 132 -5.650386 5 C py 103 5.258924 4 C py 199 -3.906420 8 C px 316 -3.301435 12 N py 507 3.219178 19 H s 372 -3.022421 14 O s 102 2.641703 4 C px 286 -2.643723 11 C px Vector 101 Occ=0.000000D+00 E= 1.803373D-01 MO Center= -1.4D-01, -2.0D-01, -9.7D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 30.113854 7 C s 133 15.390187 5 C pz 130 -13.603173 5 C s 430 11.795060 16 N s 199 7.862094 8 C px 172 7.139859 7 C pz 256 -5.456638 10 C s 198 -5.160529 8 C s 459 -5.022042 17 O s 101 -4.909828 4 C s Vector 102 Occ=0.000000D+00 E= 1.850017D-01 MO Center= -9.2D-01, -9.1D-01, -7.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 18.521239 2 N s 103 11.395174 4 C py 130 -8.654644 5 C s 169 8.691241 7 C s 314 7.936829 12 N s 287 -6.111539 11 C py 200 6.010907 8 C py 132 -5.764558 5 C py 102 5.277168 4 C px 72 -5.217459 3 O s Vector 103 Occ=0.000000D+00 E= 1.878265D-01 MO Center= -6.4D-01, -1.9D-02, -9.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.627726 16 N s 133 6.133678 5 C pz 130 -5.500410 5 C s 169 4.437696 7 C s 286 -4.348452 11 C px 199 4.206322 8 C px 527 -4.130004 21 H s 102 3.954264 4 C px 170 -3.254615 7 C px 45 2.935660 2 N py Vector 104 Occ=0.000000D+00 E= 1.908150D-01 MO Center= -8.8D-05, -6.3D-01, -2.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.751008 7 C s 430 -8.127886 16 N s 200 6.959127 8 C py 44 -5.954739 2 N px 133 5.713266 5 C pz 258 5.722038 10 C py 72 -5.598533 3 O s 229 -5.491464 9 C py 287 -5.023930 11 C py 102 4.492899 4 C px Vector 105 Occ=0.000000D+00 E= 1.939066D-01 MO Center= 3.9D-01, 1.3D-01, -3.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.005455 7 C s 314 -14.379788 12 N s 43 11.449113 2 N s 257 11.054847 10 C px 130 -8.939130 5 C s 172 8.109859 7 C pz 104 8.006698 4 C pz 102 7.886575 4 C px 103 7.199205 4 C py 430 6.224698 16 N s Vector 106 Occ=0.000000D+00 E= 1.966369D-01 MO Center= -3.0D-01, 1.7D-01, -5.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.382040 7 C s 133 18.542331 5 C pz 130 -13.253435 5 C s 102 12.097644 4 C px 199 11.695074 8 C px 257 11.610169 10 C px 43 10.326579 2 N s 430 9.861683 16 N s 314 -8.579028 12 N s 172 5.653378 7 C pz Vector 107 Occ=0.000000D+00 E= 2.016702D-01 MO Center= -1.6D-01, -1.4D-01, 2.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -16.557191 7 C s 43 15.360315 2 N s 257 13.815024 10 C px 314 -12.844789 12 N s 103 11.415982 4 C py 286 -10.990040 11 C px 133 -10.400874 5 C pz 102 9.788585 4 C px 343 7.769063 13 O s 72 -7.002498 3 O s Vector 108 Occ=0.000000D+00 E= 2.061571D-01 MO Center= 2.0D-01, -1.9D-01, 2.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 17.630642 16 N s 314 -15.030859 12 N s 200 -12.709186 8 C py 257 11.256278 10 C px 199 10.539713 8 C px 488 -7.517775 18 O s 228 -6.407880 9 C px 229 6.386665 9 C py 259 6.069629 10 C pz 372 5.917080 14 O s Vector 109 Occ=0.000000D+00 E= 2.147551D-01 MO Center= 9.8D-03, 3.9D-02, -3.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.873121 7 C s 130 -9.533328 5 C s 102 8.875279 4 C px 133 8.794682 5 C pz 199 8.614124 8 C px 430 8.393610 16 N s 131 -7.825793 5 C px 257 6.591461 10 C px 172 4.223790 7 C pz 228 -4.037317 9 C px Vector 110 Occ=0.000000D+00 E= 2.171086D-01 MO Center= 2.1D-01, 3.4D-02, 4.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 20.691885 7 C s 43 13.271217 2 N s 130 -10.708347 5 C s 133 9.245044 5 C pz 102 7.680384 4 C px 199 6.622608 8 C px 228 -5.915230 9 C px 257 5.797831 10 C px 103 5.339451 4 C py 172 5.127129 7 C pz Vector 111 Occ=0.000000D+00 E= 2.207661D-01 MO Center= -4.6D-01, -1.1D-01, -3.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 13.390656 5 C py 430 12.665266 16 N s 200 -11.174792 8 C py 103 -10.291353 4 C py 43 -7.467464 2 N s 169 7.294150 7 C s 14 6.757242 1 O s 459 -6.141280 17 O s 44 -5.912477 2 N px 171 -4.706012 7 C py Vector 112 Occ=0.000000D+00 E= 2.272146D-01 MO Center= -9.3D-02, 5.2D-01, -7.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.438447 7 C s 130 -13.721821 5 C s 430 12.242942 16 N s 199 12.151940 8 C px 133 9.698920 5 C pz 43 8.754148 2 N s 172 7.609804 7 C pz 229 6.827796 9 C py 316 6.622348 12 N py 258 -6.361973 10 C py Vector 113 Occ=0.000000D+00 E= 2.343601D-01 MO Center= 1.1D-02, -1.2D-01, 1.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.158704 7 C s 133 8.583223 5 C pz 430 6.434427 16 N s 132 5.997563 5 C py 200 -5.994767 8 C py 130 -4.559886 5 C s 316 4.544669 12 N py 103 -4.443079 4 C py 199 4.409138 8 C px 459 -4.355996 17 O s Vector 114 Occ=0.000000D+00 E= 2.382126D-01 MO Center= 8.2D-01, -1.2D-02, 9.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.295015 7 C s 314 8.874422 12 N s 133 8.285146 5 C pz 130 -7.752475 5 C s 430 7.239821 16 N s 132 -5.228570 5 C py 172 4.719388 7 C pz 257 -4.488865 10 C px 488 -4.036861 18 O s 372 -3.905531 14 O s Vector 115 Occ=0.000000D+00 E= 2.421494D-01 MO Center= 1.7D-01, -1.7D-01, -2.6D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.966986 7 C s 133 16.288476 5 C pz 130 -11.491798 5 C s 228 9.288459 9 C px 172 6.770653 7 C pz 257 -6.192866 10 C px 102 6.135754 4 C px 316 -5.988807 12 N py 43 5.446510 2 N s 431 5.190629 16 N px Vector 116 Occ=0.000000D+00 E= 2.450838D-01 MO Center= 1.4D-01, 5.5D-01, 3.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 10.579762 16 N s 43 8.312985 2 N s 169 8.049319 7 C s 314 7.453541 12 N s 130 -5.570857 5 C s 229 5.017840 9 C py 257 -5.024459 10 C px 256 -4.272218 10 C s 259 -3.938806 10 C pz 133 3.694861 5 C pz Vector 117 Occ=0.000000D+00 E= 2.552468D-01 MO Center= -3.1D-01, -1.7D-02, 1.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 11.866678 16 N s 200 -8.239129 8 C py 229 6.413588 9 C py 287 6.309018 11 C py 314 6.328466 12 N s 258 -5.660202 10 C py 201 5.223960 8 C pz 257 -5.198745 10 C px 104 -5.154355 4 C pz 171 5.029551 7 C py Vector 118 Occ=0.000000D+00 E= 2.578633D-01 MO Center= -6.5D-01, -1.5D-01, 2.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.466816 2 N s 430 -15.066037 16 N s 132 11.174872 5 C py 199 -8.368161 8 C px 488 7.783797 18 O s 431 7.242730 16 N px 44 -6.166811 2 N px 72 -5.786150 3 O s 102 5.717895 4 C px 432 5.463425 16 N py Vector 119 Occ=0.000000D+00 E= 2.594296D-01 MO Center= -4.6D-02, -2.5D-01, -1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.174013 2 N s 430 12.978534 16 N s 169 12.057081 7 C s 130 -11.731954 5 C s 102 10.196023 4 C px 103 9.980090 4 C py 314 8.998767 12 N s 256 -7.748993 10 C s 287 -6.982700 11 C py 101 -5.593958 4 C s Vector 120 Occ=0.000000D+00 E= 2.655772D-01 MO Center= -2.7D-02, -2.5D-01, 1.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 -7.249120 5 C py 44 6.597917 2 N px 430 6.057239 16 N s 229 -5.966272 9 C py 314 -5.518746 12 N s 72 4.757907 3 O s 286 4.653074 11 C px 14 -4.515059 1 O s 45 -4.004527 2 N py 287 3.930569 11 C py Vector 121 Occ=0.000000D+00 E= 2.728549D-01 MO Center= 1.7D-01, 8.2D-02, -5.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 8.343315 7 C s 430 -4.846148 16 N s 286 -4.036290 11 C px 257 3.871131 10 C px 200 3.548014 8 C py 259 3.495354 10 C pz 317 -3.268818 12 N pz 258 3.071313 10 C py 132 -2.981248 5 C py 43 -2.857473 2 N s Vector 122 Occ=0.000000D+00 E= 2.768822D-01 MO Center= 4.7D-01, -2.6D-01, 1.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 6.929335 7 C s 287 6.119960 11 C py 229 4.952044 9 C py 104 4.771765 4 C pz 258 -4.474861 10 C py 314 4.470063 12 N s 288 -4.396136 11 C pz 132 4.364798 5 C py 430 4.366943 16 N s 537 4.125093 22 H s Vector 123 Occ=0.000000D+00 E= 2.829438D-01 MO Center= -5.8D-01, -1.2D-01, -1.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.658747 2 N s 200 -5.265969 8 C py 132 5.098493 5 C py 130 -4.812018 5 C s 149 4.049867 6 H s 201 3.859993 8 C pz 131 3.504705 5 C px 256 -3.470501 10 C s 44 -3.370113 2 N px 72 -3.061071 3 O s Vector 124 Occ=0.000000D+00 E= 2.878234D-01 MO Center= 3.3D-01, 2.8D-01, 4.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.008664 7 C s 130 -6.506929 5 C s 286 -6.453911 11 C px 257 6.346333 10 C px 133 4.398389 5 C pz 131 4.029875 5 C px 537 3.958823 22 H s 132 -3.930187 5 C py 285 -3.801048 11 C s 200 3.689601 8 C py Vector 125 Occ=0.000000D+00 E= 2.903471D-01 MO Center= -2.4D-01, 3.6D-04, 2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 8.774912 5 C py 229 7.724933 9 C py 287 6.985204 11 C py 430 -6.465553 16 N s 316 5.719744 12 N py 169 5.249641 7 C s 258 -4.704753 10 C py 43 4.641072 2 N s 103 -4.337292 4 C py 104 -4.019152 4 C pz Vector 126 Occ=0.000000D+00 E= 2.967272D-01 MO Center= -1.5D-01, 5.8D-01, -1.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 12.385575 7 C s 130 -7.639405 5 C s 133 7.338490 5 C pz 488 -5.137194 18 O s 200 4.968296 8 C py 229 -4.673943 9 C py 43 4.189624 2 N s 102 4.153581 4 C px 230 4.039143 9 C pz 431 -4.048168 16 N px Vector 127 Occ=0.000000D+00 E= 2.985347D-01 MO Center= -1.4D-01, 7.4D-02, -2.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.119494 7 C s 131 -9.307076 5 C px 133 8.399686 5 C pz 259 -6.943114 10 C pz 102 5.830742 4 C px 149 -5.454593 6 H s 44 -5.387705 2 N px 200 4.803024 8 C py 14 4.611879 1 O s 130 -4.479785 5 C s Vector 128 Occ=0.000000D+00 E= 3.038957D-01 MO Center= -4.1D-01, -2.4D-02, -3.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.170043 7 C s 199 5.439730 8 C px 286 5.257450 11 C px 431 -4.495176 16 N px 104 4.054897 4 C pz 401 -3.816281 15 O s 102 -3.683832 4 C px 228 -3.497076 9 C px 46 -2.986169 2 N pz 194 2.980331 8 C s Vector 129 Occ=0.000000D+00 E= 3.063301D-01 MO Center= -3.0D-03, 8.8D-01, 4.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 131 9.140037 5 C px 199 -7.800249 8 C px 286 6.347765 11 C px 102 -6.059840 4 C px 104 -6.009702 4 C pz 431 5.892938 16 N px 228 5.804308 9 C px 257 -5.772724 10 C px 316 5.482373 12 N py 488 5.417254 18 O s Vector 130 Occ=0.000000D+00 E= 3.124720D-01 MO Center= -3.0D-01, 1.2D-01, -5.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.700037 7 C s 130 -10.144392 5 C s 286 7.536071 11 C px 172 7.190362 7 C pz 131 7.031474 5 C px 133 5.298122 5 C pz 101 -5.100069 4 C s 259 -4.969790 10 C pz 288 4.826641 11 C pz 230 4.767706 9 C pz Vector 131 Occ=0.000000D+00 E= 3.194339D-01 MO Center= 1.1D+00, 3.6D-01, 4.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 9.517516 16 N s 200 -8.258875 8 C py 316 8.113116 12 N py 229 6.555270 9 C py 258 -6.079248 10 C py 44 -5.784302 2 N px 132 5.555458 5 C py 199 5.144329 8 C px 343 -5.047405 13 O s 103 -4.754885 4 C py Vector 132 Occ=0.000000D+00 E= 3.208755D-01 MO Center= -3.2D-02, 4.1D-01, 9.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 11.265823 8 C px 257 9.910852 10 C px 228 -9.745290 9 C px 102 8.297492 4 C px 133 8.182029 5 C pz 286 -7.139397 11 C px 201 -6.779365 8 C pz 131 -6.396729 5 C px 431 -6.380212 16 N px 287 -5.115306 11 C py Vector 133 Occ=0.000000D+00 E= 3.234926D-01 MO Center= 2.5D-01, -8.2D-02, 6.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.573684 7 C s 104 7.681027 4 C pz 103 7.581291 4 C py 286 -6.027616 11 C px 200 5.812246 8 C py 315 -5.631934 12 N px 130 -5.499855 5 C s 102 5.418172 4 C px 314 4.433261 12 N s 316 -4.359408 12 N py Vector 134 Occ=0.000000D+00 E= 3.242491D-01 MO Center= -3.2D-01, -1.8D-01, -2.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 11.987284 5 C py 200 -9.061691 8 C py 103 -8.913616 4 C py 432 8.381298 16 N py 286 5.844119 11 C px 45 5.359137 2 N py 102 -4.998507 4 C px 104 -4.776399 4 C pz 169 4.657636 7 C s 43 4.390954 2 N s Vector 135 Occ=0.000000D+00 E= 3.279479D-01 MO Center= -6.5D-02, 5.8D-01, -2.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 286 -10.136995 11 C px 102 9.753275 4 C px 257 8.999261 10 C px 199 8.787739 8 C px 131 -8.508149 5 C px 228 -6.512004 9 C px 546 6.467084 23 H s 200 -5.286801 8 C py 229 5.193842 9 C py 401 -4.944295 15 O s Vector 136 Occ=0.000000D+00 E= 3.290467D-01 MO Center= 2.1D-01, 8.8D-02, -3.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 201 11.604694 8 C pz 230 -9.824572 9 C pz 259 9.559246 10 C pz 200 -8.595615 8 C py 257 7.767983 10 C px 430 7.662245 16 N s 44 -7.201574 2 N px 169 6.529422 7 C s 102 6.398685 4 C px 43 -6.092259 2 N s Vector 137 Occ=0.000000D+00 E= 3.328221D-01 MO Center= 2.6D-01, 4.6D-03, 2.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 316 9.081297 12 N py 228 -7.898799 9 C px 169 -6.453698 7 C s 258 -6.332031 10 C py 343 -5.465767 13 O s 372 4.701968 14 O s 199 4.396813 8 C px 286 4.250626 11 C px 430 -3.898868 16 N s 72 3.633806 3 O s Vector 138 Occ=0.000000D+00 E= 3.369056D-01 MO Center= -4.9D-02, -2.0D-02, -9.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 28.618640 7 C s 130 -16.180806 5 C s 314 -12.761881 12 N s 103 -9.724505 4 C py 133 9.259966 5 C pz 287 7.427342 11 C py 199 7.192008 8 C px 45 6.578966 2 N py 102 6.410799 4 C px 165 6.018447 7 C s Vector 139 Occ=0.000000D+00 E= 3.460026D-01 MO Center= 1.6D-01, -6.5D-01, 1.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -11.329445 7 C s 132 10.908388 5 C py 229 9.722784 9 C py 287 9.426615 11 C py 258 -9.110680 10 C py 103 -7.855750 4 C py 45 7.611754 2 N py 257 7.189014 10 C px 14 6.958877 1 O s 315 -6.639124 12 N px Vector 140 Occ=0.000000D+00 E= 3.470121D-01 MO Center= -2.5D-01, -8.5D-01, -1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 -6.459905 5 C py 286 6.470662 11 C px 44 6.333861 2 N px 257 -5.958657 10 C px 72 5.188493 3 O s 97 -4.967118 4 C s 102 -4.788943 4 C px 131 4.569831 5 C px 200 4.365852 8 C py 201 4.155999 8 C pz Vector 141 Occ=0.000000D+00 E= 3.482493D-01 MO Center= -3.0D-01, -4.5D-01, 9.0D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 15.756752 5 C py 169 -8.871680 7 C s 430 -7.756060 16 N s 316 -7.324824 12 N py 286 -7.246366 11 C px 104 6.946786 4 C pz 46 -6.555592 2 N pz 343 6.502910 13 O s 14 6.291398 1 O s 45 5.572672 2 N py Vector 142 Occ=0.000000D+00 E= 3.606245D-01 MO Center= 5.2D-01, 2.8D-01, 2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -12.425398 10 C px 228 11.841516 9 C px 401 10.485509 15 O s 199 -10.034661 8 C px 102 -8.744216 4 C px 315 7.851458 12 N px 286 7.580049 11 C px 44 7.487942 2 N px 546 -6.802010 23 H s 169 6.544631 7 C s Vector 143 Occ=0.000000D+00 E= 3.642610D-01 MO Center= -4.3D-01, -3.3D-02, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 130 -9.961797 5 C s 169 9.927118 7 C s 43 9.829002 2 N s 133 7.331727 5 C pz 287 7.188969 11 C py 228 6.830113 9 C px 430 6.165648 16 N s 14 -6.041887 1 O s 431 5.784142 16 N px 45 -5.748289 2 N py Vector 144 Occ=0.000000D+00 E= 3.693611D-01 MO Center= -1.7D-01, 1.0D+00, -4.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.022928 7 C s 430 12.277975 16 N s 130 -10.017196 5 C s 199 9.972674 8 C px 200 -9.519007 8 C py 194 8.890462 8 C s 133 8.738658 5 C pz 432 8.584717 16 N py 314 7.864100 12 N s 546 -7.348040 23 H s Vector 145 Occ=0.000000D+00 E= 3.807544D-01 MO Center= 9.5D-01, -2.5D-02, 3.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 13.023060 4 C px 314 11.944979 12 N s 286 -11.485642 11 C px 43 11.092936 2 N s 200 10.170269 8 C py 316 -9.056212 12 N py 372 -9.034355 14 O s 130 -8.832046 5 C s 44 -7.943481 2 N px 72 -7.803354 3 O s Vector 146 Occ=0.000000D+00 E= 3.859687D-01 MO Center= -1.7D-01, -5.2D-01, -1.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 21.679453 7 C s 314 20.646569 12 N s 43 18.718117 2 N s 257 -15.896049 10 C px 130 -13.497231 5 C s 343 -10.931709 13 O s 228 10.007300 9 C px 133 9.841495 5 C pz 286 8.793521 11 C px 315 8.136271 12 N px Vector 147 Occ=0.000000D+00 E= 3.908289D-01 MO Center= 3.4D-01, 2.6D-01, -1.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 16.720048 2 N s 430 -12.649235 16 N s 287 11.144728 11 C py 132 10.270722 5 C py 257 -10.229618 10 C px 229 10.119529 9 C py 258 -8.311628 10 C py 401 -7.922413 15 O s 169 -6.538617 7 C s 315 6.138234 12 N px Vector 148 Occ=0.000000D+00 E= 3.972654D-01 MO Center= 2.2D-02, -2.2D-01, -5.0D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 25.274576 12 N s 43 -22.414611 2 N s 169 15.907393 7 C s 430 -15.513511 16 N s 257 -13.438967 10 C px 200 11.526476 8 C py 14 10.221600 1 O s 372 -9.188529 14 O s 343 -9.064267 13 O s 103 -8.949661 4 C py Vector 149 Occ=0.000000D+00 E= 4.144023D-01 MO Center= -8.1D-01, -6.1D-01, -2.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.245512 16 N s 200 -15.010779 8 C py 199 14.780992 8 C px 257 11.797700 10 C px 169 10.889807 7 C s 287 -10.759505 11 C py 431 -10.750609 16 N px 228 -10.042592 9 C px 488 -8.838521 18 O s 72 -8.648059 3 O s Vector 150 Occ=0.000000D+00 E= 4.168518D-01 MO Center= 3.2D-01, 6.0D-01, 4.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 -11.891810 7 C s 43 10.974135 2 N s 200 8.276680 8 C py 72 -8.179155 3 O s 432 -7.127191 16 N py 316 6.215691 12 N py 372 6.237152 14 O s 199 -5.567858 8 C px 430 -4.554952 16 N s 133 -4.157783 5 C pz Vector 151 Occ=0.000000D+00 E= 4.243070D-01 MO Center= -6.2D-01, 1.3D-01, -2.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -22.033735 16 N s 43 20.316025 2 N s 488 10.812391 18 O s 14 -9.297664 1 O s 132 8.813544 5 C py 459 7.064706 17 O s 431 6.380135 16 N px 126 -6.165086 5 C s 199 -5.332700 8 C px 314 5.274774 12 N s Vector 152 Occ=0.000000D+00 E= 4.348600D-01 MO Center= -2.6D-01, 1.3D-01, -1.5D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 22.350597 2 N s 169 21.508936 7 C s 430 -21.535160 16 N s 314 -18.765177 12 N s 257 14.481697 10 C px 103 13.824571 4 C py 102 12.713931 4 C px 401 12.324913 15 O s 372 11.679340 14 O s 459 10.908566 17 O s Vector 153 Occ=0.000000D+00 E= 4.514420D-01 MO Center= 3.2D-01, 4.8D-01, 2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 18.839481 16 N s 169 18.284888 7 C s 314 -16.639937 12 N s 257 12.158503 10 C px 126 -11.876927 5 C s 343 11.460766 13 O s 199 11.080307 8 C px 488 -10.071117 18 O s 133 9.700536 5 C pz 130 -8.483433 5 C s Vector 154 Occ=0.000000D+00 E= 4.610797D-01 MO Center= -8.0D-01, 3.2D-01, -6.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 19.380743 2 N s 488 19.095064 18 O s 430 -15.933146 16 N s 169 12.457540 7 C s 72 -11.645898 3 O s 431 10.023732 16 N px 314 -9.875708 12 N s 103 9.510349 4 C py 102 8.074864 4 C px 200 7.920632 8 C py Vector 155 Occ=0.000000D+00 E= 4.664268D-01 MO Center= 5.6D-01, -3.7D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 15.741875 2 N s 281 -11.076197 11 C s 430 -10.428734 16 N s 72 -8.897923 3 O s 488 8.805205 18 O s 103 8.239059 4 C py 169 -7.106074 7 C s 199 -6.741897 8 C px 431 6.754002 16 N px 200 6.105445 8 C py Vector 156 Occ=0.000000D+00 E= 4.715496D-01 MO Center= 4.7D-01, -4.8D-02, -3.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 14.565028 13 O s 316 -13.124947 12 N py 372 -12.177274 14 O s 43 -11.553881 2 N s 430 -11.521248 16 N s 72 9.365580 3 O s 229 -7.486011 9 C py 200 7.194614 8 C py 199 -6.745405 8 C px 44 6.674657 2 N px Vector 157 Occ=0.000000D+00 E= 4.793963D-01 MO Center= -5.1D-01, -3.6D-01, -4.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 28.444525 16 N s 169 22.208634 7 C s 459 -16.948254 17 O s 14 -13.782067 1 O s 199 12.590677 8 C px 200 -11.995005 8 C py 130 -10.912138 5 C s 43 10.744145 2 N s 133 10.609045 5 C pz 372 -9.935041 14 O s Vector 158 Occ=0.000000D+00 E= 4.886844D-01 MO Center= -6.6D-01, -2.1D-01, -7.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 19.759110 17 O s 72 -16.890880 3 O s 169 -16.062061 7 C s 44 -14.186062 2 N px 14 13.962986 1 O s 343 13.967698 13 O s 257 13.501752 10 C px 133 -13.017768 5 C pz 316 -12.758763 12 N py 431 -12.353234 16 N px Vector 159 Occ=0.000000D+00 E= 4.927784D-01 MO Center= -6.9D-01, -9.7D-02, -1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 19.716334 16 N s 43 14.926779 2 N s 169 10.852544 7 C s 130 -8.399205 5 C s 488 -7.911211 18 O s 194 -7.620823 8 C s 199 6.794033 8 C px 103 6.565055 4 C py 97 -6.496614 4 C s 72 -5.850776 3 O s Vector 160 Occ=0.000000D+00 E= 5.004636D-01 MO Center= 5.1D-01, -3.2D-01, -2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.696269 7 C s 126 15.992596 5 C s 43 14.194303 2 N s 343 13.977385 13 O s 314 -12.184626 12 N s 316 -10.918700 12 N py 102 10.419892 4 C px 257 9.922386 10 C px 130 -9.467970 5 C s 133 7.525782 5 C pz Vector 161 Occ=0.000000D+00 E= 5.056966D-01 MO Center= 3.3D-01, -1.1D-01, 1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 20.472714 16 N s 316 18.604674 12 N py 372 16.778616 14 O s 459 -14.374870 17 O s 343 -13.649337 13 O s 258 -10.424500 10 C py 169 9.097473 7 C s 199 8.671641 8 C px 286 8.498515 11 C px 200 -8.096604 8 C py Vector 162 Occ=0.000000D+00 E= 5.086793D-01 MO Center= -5.3D-01, -4.4D-01, -8.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 132 17.256479 5 C py 14 14.807235 1 O s 44 -12.909359 2 N px 72 -9.493889 3 O s 200 -9.310407 8 C py 459 -9.244928 17 O s 286 -9.163970 11 C px 45 7.835085 2 N py 103 -7.823643 4 C py 431 7.711000 16 N px Vector 163 Occ=0.000000D+00 E= 5.246449D-01 MO Center= -2.5D-01, -5.9D-01, -3.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -18.878308 3 O s 14 18.385797 1 O s 44 -17.294445 2 N px 316 -13.858163 12 N py 372 -13.837631 14 O s 488 12.919311 18 O s 132 12.808873 5 C py 343 10.792467 13 O s 459 -9.668687 17 O s 431 9.559408 16 N px Vector 164 Occ=0.000000D+00 E= 5.291812D-01 MO Center= 3.8D-01, -3.4D-01, 4.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 12.270701 17 O s 43 -9.632183 2 N s 488 -8.123353 18 O s 431 -7.426013 16 N px 223 -6.651365 9 C s 432 -6.344566 16 N py 372 5.926647 14 O s 132 -5.744134 5 C py 343 -5.008727 13 O s 433 -4.632402 16 N pz Vector 165 Occ=0.000000D+00 E= 5.318769D-01 MO Center= -8.5D-01, 5.0D-01, -7.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 15.458288 7 C s 488 -15.346437 18 O s 459 11.501775 17 O s 431 -11.328780 16 N px 133 8.191944 5 C pz 199 8.084032 8 C px 228 -8.004646 9 C px 130 -7.751801 5 C s 165 7.749930 7 C s 372 7.283678 14 O s Vector 166 Occ=0.000000D+00 E= 5.501538D-01 MO Center= -8.4D-02, -5.7D-01, -2.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 19.169504 7 C s 43 11.217859 2 N s 133 10.635550 5 C pz 102 9.380420 4 C px 130 -8.454643 5 C s 72 -8.160262 3 O s 97 -7.948270 4 C s 44 -6.597534 2 N px 316 -6.549826 12 N py 131 -6.442658 5 C px Vector 167 Occ=0.000000D+00 E= 5.583306D-01 MO Center= -8.9D-01, -3.3D-02, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 -11.408263 17 O s 97 11.231985 4 C s 488 10.135141 18 O s 431 10.032978 16 N px 43 -9.746926 2 N s 14 9.647410 1 O s 194 -9.384792 8 C s 132 8.798282 5 C py 44 -8.389562 2 N px 72 -5.818642 3 O s Vector 168 Occ=0.000000D+00 E= 5.616834D-01 MO Center= -8.6D-01, -2.6D-01, -1.1D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 17.144119 7 C s 430 -9.660927 16 N s 252 -8.912393 10 C s 165 8.851599 7 C s 43 -8.626048 2 N s 103 -6.650514 4 C py 133 6.674118 5 C pz 200 6.574758 8 C py 459 6.294337 17 O s 126 5.969472 5 C s Vector 169 Occ=0.000000D+00 E= 5.678700D-01 MO Center= -7.0D-01, 6.7D-01, -7.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.288164 2 N s 223 9.994241 9 C s 97 -8.106697 4 C s 257 5.823738 10 C px 103 5.575564 4 C py 430 5.388517 16 N s 194 -4.762784 8 C s 343 4.262128 13 O s 314 -4.196521 12 N s 72 -4.123477 3 O s Vector 170 Occ=0.000000D+00 E= 5.742920D-01 MO Center= -2.8D-02, -3.1D-01, -1.2D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 11.656622 7 C s 133 8.623948 5 C pz 165 7.950518 7 C s 130 -7.534166 5 C s 252 4.617263 10 C s 44 -4.365927 2 N px 102 3.986592 4 C px 103 -3.852540 4 C py 14 3.767543 1 O s 223 -3.501845 9 C s Vector 171 Occ=0.000000D+00 E= 5.802871D-01 MO Center= -1.5D-01, 2.3D-01, -8.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 8.408532 8 C s 430 -7.008416 16 N s 314 5.426865 12 N s 252 -5.074545 10 C s 281 -4.953531 11 C s 131 4.596594 5 C px 165 4.424834 7 C s 286 -4.415402 11 C px 126 -4.143039 5 C s 44 -3.895638 2 N px Vector 172 Occ=0.000000D+00 E= 5.817000D-01 MO Center= -4.0D-01, 8.7D-02, -5.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.306516 16 N s 169 12.674271 7 C s 316 11.022995 12 N py 199 10.497714 8 C px 488 -10.402273 18 O s 343 -9.021998 13 O s 286 8.601469 11 C px 431 -7.347730 16 N px 44 7.300757 2 N px 130 -7.304774 5 C s Vector 173 Occ=0.000000D+00 E= 5.883823D-01 MO Center= -2.2D-01, 8.9D-01, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.156856 7 C s 130 -9.864257 5 C s 314 9.100777 12 N s 102 8.902466 4 C px 199 8.313614 8 C px 72 -8.109533 3 O s 44 -8.012434 2 N px 133 7.690707 5 C pz 431 -7.583913 16 N px 430 6.717330 16 N s Vector 174 Occ=0.000000D+00 E= 5.991950D-01 MO Center= -2.3D-01, 2.0D-01, -5.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.824853 7 C s 252 5.742133 10 C s 43 5.650971 2 N s 126 -5.597683 5 C s 432 -5.333761 16 N py 314 -5.126338 12 N s 72 -4.969853 3 O s 102 4.600422 4 C px 44 -4.183899 2 N px 194 -4.159059 8 C s Vector 175 Occ=0.000000D+00 E= 6.075864D-01 MO Center= -2.1D-02, 2.1D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 9.774962 12 N s 252 -8.407297 10 C s 257 -8.419176 10 C px 132 -7.497458 5 C py 194 -7.324778 8 C s 372 -7.195036 14 O s 199 -6.801247 8 C px 169 -6.740417 7 C s 223 6.392722 9 C s 316 -6.321236 12 N py Vector 176 Occ=0.000000D+00 E= 6.183512D-01 MO Center= -1.3D-01, -2.5D-01, -4.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.127798 7 C s 126 -10.954184 5 C s 97 7.909169 4 C s 316 -7.727348 12 N py 165 7.632182 7 C s 130 -7.304684 5 C s 102 6.865691 4 C px 133 5.733645 5 C pz 343 5.615240 13 O s 286 -4.699508 11 C px Vector 177 Occ=0.000000D+00 E= 6.214267D-01 MO Center= 8.8D-02, 1.4D-01, 1.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 15.124592 12 N s 126 8.425353 5 C s 169 -7.963533 7 C s 252 -7.482355 10 C s 546 6.435183 23 H s 257 -5.375096 10 C px 343 -5.355143 13 O s 165 -4.682866 7 C s 97 -4.344812 4 C s 43 4.225252 2 N s Vector 178 Occ=0.000000D+00 E= 6.344658D-01 MO Center= -2.2D-01, 1.6D-01, -9.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 26.228500 7 C s 130 -11.596597 5 C s 165 9.113206 7 C s 133 8.184046 5 C pz 43 7.991194 2 N s 126 -7.730444 5 C s 172 6.609919 7 C pz 252 -6.474383 10 C s 194 6.422002 8 C s 198 -5.931828 8 C s Vector 179 Occ=0.000000D+00 E= 6.389265D-01 MO Center= -3.5D-01, 3.6D-02, 5.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.498658 7 C s 126 13.056976 5 C s 131 -10.076429 5 C px 252 9.672951 10 C s 281 -8.076171 11 C s 430 8.108686 16 N s 287 8.020695 11 C py 546 -6.977560 23 H s 133 6.391698 5 C pz 223 -5.842827 9 C s Vector 180 Occ=0.000000D+00 E= 6.505843D-01 MO Center= -1.0D-01, 7.2D-01, -3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 12.248652 23 H s 401 -9.903061 15 O s 200 9.733877 8 C py 169 9.131299 7 C s 223 8.293697 9 C s 194 6.111934 8 C s 130 -5.545479 5 C s 133 5.153613 5 C pz 257 -5.150361 10 C px 132 -5.074848 5 C py Vector 181 Occ=0.000000D+00 E= 6.674411D-01 MO Center= -1.1D+00, -6.0D-02, -1.7D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 22.830687 7 C s 165 10.823249 7 C s 131 8.021744 5 C px 130 -7.441848 5 C s 516 -5.571479 20 H s 194 -5.202447 8 C s 526 -5.147800 21 H s 506 -5.077732 19 H s 286 4.871747 11 C px 257 -4.212050 10 C px Vector 182 Occ=0.000000D+00 E= 6.709707D-01 MO Center= -4.7D-02, -7.7D-01, -2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 30.647143 7 C s 130 -15.576286 5 C s 43 12.360388 2 N s 133 10.519165 5 C pz 430 10.072026 16 N s 165 7.648163 7 C s 287 -7.578919 11 C py 546 -7.559630 23 H s 172 7.438415 7 C pz 286 6.834402 11 C px Vector 183 Occ=0.000000D+00 E= 6.932657D-01 MO Center= 1.1D-01, -3.4D-01, -1.3D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.915140 7 C s 223 9.548539 9 C s 401 -6.801205 15 O s 252 -6.756093 10 C s 281 5.629677 11 C s 131 -5.296877 5 C px 165 4.696023 7 C s 133 4.593209 5 C pz 126 4.501551 5 C s 199 3.485925 8 C px Vector 184 Occ=0.000000D+00 E= 6.966072D-01 MO Center= 1.7D-01, -1.5D-01, -6.7D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 24.247086 7 C s 43 16.799378 2 N s 130 -14.588322 5 C s 102 11.131227 4 C px 133 10.728762 5 C pz 72 -7.163269 3 O s 194 7.124526 8 C s 199 7.148946 8 C px 252 6.775574 10 C s 97 -6.285000 4 C s Vector 185 Occ=0.000000D+00 E= 6.979577D-01 MO Center= 6.3D-02, -5.1D-01, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.165680 16 N s 97 14.460263 4 C s 43 -9.869262 2 N s 314 9.439318 12 N s 252 -8.653416 10 C s 169 8.257500 7 C s 194 -7.593362 8 C s 130 -7.546570 5 C s 223 7.188996 9 C s 488 -7.018050 18 O s Vector 186 Occ=0.000000D+00 E= 7.157458D-01 MO Center= -8.7D-02, -9.4D-02, -2.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 13.716769 16 N s 165 9.129390 7 C s 169 8.962434 7 C s 194 -8.515833 8 C s 199 4.993014 8 C px 130 -4.834657 5 C s 97 -4.310652 4 C s 200 -4.309982 8 C py 102 4.084000 4 C px 43 -3.905485 2 N s Vector 187 Occ=0.000000D+00 E= 7.228359D-01 MO Center= 4.9D-01, 1.6D-01, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 9.387460 16 N s 223 -8.634457 9 C s 169 8.190867 7 C s 310 7.907341 12 N s 97 6.476843 4 C s 195 5.916997 8 C px 130 -5.536844 5 C s 229 -4.678494 9 C py 103 -4.482716 4 C py 432 -4.478241 16 N py Vector 188 Occ=0.000000D+00 E= 7.346466D-01 MO Center= 8.2D-01, -1.9D-02, 3.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 12.963497 10 C s 314 -11.879164 12 N s 546 8.296771 23 H s 43 -5.931292 2 N s 194 -5.688411 8 C s 130 5.608969 5 C s 281 -4.557692 11 C s 401 -4.553201 15 O s 254 -4.252924 10 C py 169 -4.018442 7 C s Vector 189 Occ=0.000000D+00 E= 7.389131D-01 MO Center= -2.1D-01, -4.3D-01, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 16.656926 7 C s 130 -14.060458 5 C s 165 11.813969 7 C s 252 -11.630610 10 C s 430 11.600818 16 N s 43 11.152333 2 N s 223 10.688613 9 C s 199 8.063119 8 C px 133 7.859432 5 C pz 102 7.360495 4 C px Vector 190 Occ=0.000000D+00 E= 7.509711D-01 MO Center= 6.3D-01, 6.9D-02, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 11.094439 9 C s 97 7.866000 4 C s 194 -7.138182 8 C s 310 5.434242 12 N s 39 -5.145102 2 N s 430 4.729926 16 N s 488 -4.572172 18 O s 281 -4.359266 11 C s 252 -4.094241 10 C s 195 -3.422295 8 C px Vector 191 Occ=0.000000D+00 E= 7.584765D-01 MO Center= -1.1D-02, 6.8D-01, 1.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 7.565397 23 H s 165 6.408523 7 C s 194 -6.168913 8 C s 169 5.840133 7 C s 430 5.384068 16 N s 401 -5.194837 15 O s 130 -4.041399 5 C s 314 3.923134 12 N s 223 -3.498657 9 C s 254 3.365517 10 C py Vector 192 Occ=0.000000D+00 E= 7.731554D-01 MO Center= -3.2D-01, -4.2D-01, -2.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.576840 4 C s 169 9.113140 7 C s 126 -8.752403 5 C s 43 -8.349372 2 N s 223 -7.993701 9 C s 165 6.895247 7 C s 194 6.206425 8 C s 133 5.392802 5 C pz 430 -5.160981 16 N s 282 4.794909 11 C px Vector 193 Occ=0.000000D+00 E= 7.740648D-01 MO Center= -7.8D-01, 5.2D-01, -4.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 10.013601 7 C s 426 -8.603553 16 N s 126 -8.468235 5 C s 223 -8.477590 9 C s 130 -7.809447 5 C s 194 7.261657 8 C s 169 7.175186 7 C s 43 6.575954 2 N s 252 6.043736 10 C s 102 5.212333 4 C px Vector 194 Occ=0.000000D+00 E= 7.782711D-01 MO Center= -8.3D-02, -3.3D-01, 1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 7.882459 23 H s 98 -7.035617 4 C px 128 6.749416 5 C py 195 6.489250 8 C px 430 6.324346 16 N s 223 -6.182636 9 C s 39 -6.136940 2 N s 401 -5.788633 15 O s 426 4.938961 16 N s 281 4.870300 11 C s Vector 195 Occ=0.000000D+00 E= 7.926413D-01 MO Center= -6.0D-02, -2.6D-01, 1.8D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 17.321210 11 C s 97 -10.840481 4 C s 254 7.413469 10 C py 224 -6.054584 9 C px 165 -5.874100 7 C s 252 -5.217806 10 C s 283 5.037662 11 C py 195 -4.673258 8 C px 72 -4.554262 3 O s 132 4.448839 5 C py Vector 196 Occ=0.000000D+00 E= 7.964913D-01 MO Center= 1.9D-01, 2.0D-01, 5.7D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.714223 11 C s 252 7.516612 10 C s 165 -4.140493 7 C s 257 -3.823273 10 C px 228 3.517235 9 C px 546 -3.409501 23 H s 194 3.274096 8 C s 169 3.246200 7 C s 129 -3.162317 5 C pz 43 2.987629 2 N s Vector 197 Occ=0.000000D+00 E= 8.076481D-01 MO Center= -2.2D-01, 2.9D-01, 1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 18.979739 11 C s 97 -10.687091 4 C s 252 -10.630178 10 C s 98 -8.732252 4 C px 546 -7.202885 23 H s 165 6.448217 7 C s 401 6.378957 15 O s 430 -5.688670 16 N s 199 -5.576020 8 C px 126 -4.981148 5 C s Vector 198 Occ=0.000000D+00 E= 8.231982D-01 MO Center= -5.0D-01, 6.2D-01, -5.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -10.205161 8 C s 165 10.037609 7 C s 169 -8.863591 7 C s 223 7.846589 9 C s 401 -7.730107 15 O s 546 6.866019 23 H s 459 -5.413838 17 O s 98 4.111882 4 C px 132 4.074705 5 C py 129 3.968448 5 C pz Vector 199 Occ=0.000000D+00 E= 8.430230D-01 MO Center= 6.5D-01, -3.5D-01, 2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -3.928733 16 N s 194 3.751801 8 C s 430 -3.449193 16 N s 169 2.859114 7 C s 225 -2.731733 9 C py 259 -2.736562 10 C pz 196 2.602824 8 C py 165 2.574084 7 C s 316 2.523284 12 N py 43 -2.381425 2 N s Vector 200 Occ=0.000000D+00 E= 8.532376D-01 MO Center= -2.8D-01, -3.0D-01, -3.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.809994 7 C s 133 9.658678 5 C pz 39 7.890867 2 N s 130 -7.723988 5 C s 43 7.203345 2 N s 401 -7.123311 15 O s 252 6.151968 10 C s 426 5.871547 16 N s 281 -5.780225 11 C s 310 5.613218 12 N s Vector 201 Occ=0.000000D+00 E= 8.635853D-01 MO Center= 7.8D-01, -5.3D-01, 2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 5.128134 7 C s 133 4.117038 5 C pz 259 3.404170 10 C pz 223 -3.013048 9 C s 102 2.883602 4 C px 317 -2.891846 12 N pz 281 -2.434091 11 C s 316 -2.313828 12 N py 130 -2.167756 5 C s 46 2.106208 2 N pz Vector 202 Occ=0.000000D+00 E= 8.748337D-01 MO Center= -1.3D+00, 4.9D-01, -3.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 200 4.988756 8 C py 201 -4.504548 8 C pz 104 3.829593 4 C pz 132 -3.323561 5 C py 432 -2.662267 16 N py 433 2.623100 16 N pz 230 2.188570 9 C pz 103 2.140945 4 C py 171 -1.988553 7 C py 401 -1.842934 15 O s Vector 203 Occ=0.000000D+00 E= 8.878205D-01 MO Center= -4.2D-01, -1.3D-01, -7.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 5.660241 10 C s 310 -5.460658 12 N s 223 -4.801210 9 C s 254 4.182120 10 C py 430 3.954564 16 N s 102 3.524443 4 C px 257 3.477943 10 C px 281 3.331589 11 C s 286 -3.270489 11 C px 44 -2.822625 2 N px Vector 204 Occ=0.000000D+00 E= 9.053752D-01 MO Center= -2.3D-01, -1.3D-01, -3.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.717428 4 C s 252 6.591605 10 C s 310 -6.111043 12 N s 39 -5.983604 2 N s 225 4.687325 9 C py 401 -4.292905 15 O s 194 4.120791 8 C s 430 3.880522 16 N s 165 -3.247790 7 C s 223 3.128190 9 C s Vector 205 Occ=0.000000D+00 E= 9.093504D-01 MO Center= 2.6D-01, -5.9D-01, -2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 -6.927249 12 N s 43 6.380442 2 N s 426 -6.000296 16 N s 252 -5.842678 10 C s 194 5.694207 8 C s 126 -5.479291 5 C s 281 5.250563 11 C s 132 5.156719 5 C py 223 4.934024 9 C s 430 -4.669307 16 N s Vector 206 Occ=0.000000D+00 E= 9.162082D-01 MO Center= 9.2D-01, 2.2D-01, 3.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.614862 9 C s 254 -8.011817 10 C py 314 6.236275 12 N s 281 -4.765979 11 C s 126 -4.501035 5 C s 224 4.489325 9 C px 282 -4.162366 11 C px 252 -3.816732 10 C s 372 -3.784857 14 O s 431 3.320705 16 N px Vector 207 Occ=0.000000D+00 E= 9.269962D-01 MO Center= 8.1D-01, 3.8D-01, 5.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 -9.942036 12 N s 126 9.065097 5 C s 252 6.864681 10 C s 426 -6.190162 16 N s 165 -5.558761 7 C s 314 5.566429 12 N s 253 5.302024 10 C px 401 5.312780 15 O s 196 5.121775 8 C py 311 4.713969 12 N px Vector 208 Occ=0.000000D+00 E= 9.317798D-01 MO Center= -9.3D-01, -3.5D-01, -5.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.920246 2 N s 126 7.569285 5 C s 430 -7.220762 16 N s 39 -6.624578 2 N s 223 -6.224132 9 C s 97 4.805381 4 C s 195 4.802888 8 C px 14 -3.763867 1 O s 132 3.647172 5 C py 426 3.565744 16 N s Vector 209 Occ=0.000000D+00 E= 9.434813D-01 MO Center= -4.1D-01, 2.1D-01, -6.6D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 18.883659 5 C s 430 11.007502 16 N s 252 -10.254037 10 C s 194 -8.124896 8 C s 99 -5.653816 4 C py 225 -5.543325 9 C py 97 -4.733574 4 C s 459 -4.736503 17 O s 228 4.531517 9 C px 43 4.152007 2 N s Vector 210 Occ=0.000000D+00 E= 9.587190D-01 MO Center= -3.9D-02, 4.9D-02, -2.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.357921 5 C s 169 -7.036622 7 C s 281 -7.057529 11 C s 165 -6.577308 7 C s 130 4.899406 5 C s 133 -4.553041 5 C pz 224 4.529407 9 C px 97 -4.246853 4 C s 254 -4.112224 10 C py 102 -3.996972 4 C px Vector 211 Occ=0.000000D+00 E= 9.704819D-01 MO Center= 1.9D-01, 6.0D-02, 4.2D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.383406 8 C s 426 -7.861098 16 N s 196 5.289282 8 C py 223 -5.074488 9 C s 165 4.620349 7 C s 253 -4.397349 10 C px 431 -3.957738 16 N px 199 3.657782 8 C px 310 3.487153 12 N s 126 -3.163165 5 C s Vector 212 Occ=0.000000D+00 E= 9.887019D-01 MO Center= 3.8D-01, 1.1D+00, 1.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.113103 5 C s 224 11.485987 9 C px 194 10.919184 8 C s 169 -7.925712 7 C s 252 -7.785144 10 C s 426 -7.207904 16 N s 196 6.812013 8 C py 254 -6.737839 10 C py 165 -5.657802 7 C s 225 -5.643995 9 C py Vector 213 Occ=0.000000D+00 E= 1.001852D+00 MO Center= 3.5D-01, -2.7D-01, 6.2D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.332572 11 C s 252 -6.709270 10 C s 97 -6.289535 4 C s 310 -6.256461 12 N s 194 -5.920094 8 C s 223 5.376244 9 C s 253 5.392822 10 C px 43 5.319592 2 N s 430 -4.159092 16 N s 165 4.087295 7 C s Vector 214 Occ=0.000000D+00 E= 1.008584D+00 MO Center= 3.3D-01, 1.6D-01, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.268979 5 C s 169 -8.366793 7 C s 43 -5.544332 2 N s 99 -5.288291 4 C py 130 4.784117 5 C s 194 -4.768972 8 C s 283 4.318965 11 C py 254 4.224979 10 C py 282 3.845114 11 C px 228 -3.478118 9 C px Vector 215 Occ=0.000000D+00 E= 1.029876D+00 MO Center= 5.2D-02, -5.6D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.419795 4 C s 223 -11.389398 9 C s 281 -10.853314 11 C s 252 10.683114 10 C s 253 -9.337627 10 C px 43 6.826584 2 N s 169 6.849958 7 C s 430 -5.173602 16 N s 72 -4.553379 3 O s 225 4.175815 9 C py Vector 216 Occ=0.000000D+00 E= 1.034165D+00 MO Center= 7.3D-01, -5.8D-02, 2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.855813 5 C s 194 -9.643666 8 C s 430 -5.875215 16 N s 132 5.526742 5 C py 196 4.258322 8 C py 169 -4.188326 7 C s 310 3.915509 12 N s 97 -3.824907 4 C s 372 -3.794644 14 O s 199 -3.730199 8 C px Vector 217 Occ=0.000000D+00 E= 1.045672D+00 MO Center= -3.1D-01, -5.3D-01, -2.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 9.279839 12 N s 43 7.659707 2 N s 126 6.387692 5 C s 253 -5.947430 10 C px 39 -5.330409 2 N s 252 -4.678782 10 C s 97 4.616575 4 C s 132 4.487880 5 C py 224 4.325083 9 C px 131 -3.905453 5 C px Vector 218 Occ=0.000000D+00 E= 1.050783D+00 MO Center= 1.0D+00, -1.9D-01, 2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 8.613779 10 C s 126 -5.593574 5 C s 430 -4.763576 16 N s 343 -4.667944 13 O s 314 4.307378 12 N s 281 -3.969669 11 C s 488 3.309521 18 O s 372 -3.175294 14 O s 311 3.151774 12 N px 286 2.749848 11 C px Vector 219 Occ=0.000000D+00 E= 1.054824D+00 MO Center= -5.9D-01, -1.6D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.712259 5 C s 194 -5.638052 8 C s 426 -5.230552 16 N s 224 -3.837424 9 C px 195 -3.761734 8 C px 196 3.634019 8 C py 14 3.450910 1 O s 43 -3.055360 2 N s 310 -2.910700 12 N s 169 2.776349 7 C s Vector 220 Occ=0.000000D+00 E= 1.067874D+00 MO Center= -6.9D-01, -1.0D+00, -2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.605500 2 N s 223 7.658285 9 C s 281 7.008938 11 C s 97 -5.942957 4 C s 132 -5.454174 5 C py 165 5.356762 7 C s 14 -5.329241 1 O s 72 -4.940913 3 O s 43 4.695699 2 N s 194 -4.541638 8 C s Vector 221 Occ=0.000000D+00 E= 1.070328D+00 MO Center= 3.7D-01, 1.0D+00, 4.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 401 7.572140 15 O s 223 5.083983 9 C s 229 -4.681783 9 C py 195 -4.609196 8 C px 459 -4.252029 17 O s 225 -4.054762 9 C py 252 -4.069205 10 C s 169 3.546868 7 C s 200 3.355661 8 C py 224 -3.289333 9 C px Vector 222 Occ=0.000000D+00 E= 1.072347D+00 MO Center= 2.8D-01, -6.1D-01, 1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.505015 5 C s 430 4.617461 16 N s 43 -4.526182 2 N s 401 3.934581 15 O s 488 -3.202083 18 O s 132 -3.018974 5 C py 201 2.971170 8 C pz 252 -2.939538 10 C s 426 -2.772400 16 N s 127 2.743622 5 C px Vector 223 Occ=0.000000D+00 E= 1.078291D+00 MO Center= -3.2D-01, 1.0D-01, -3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.765403 5 C s 426 -11.119845 16 N s 97 -8.522232 4 C s 252 -7.856531 10 C s 223 7.405040 9 C s 196 7.092506 8 C py 127 5.918885 5 C px 281 5.889073 11 C s 430 -5.888852 16 N s 459 5.762514 17 O s Vector 224 Occ=0.000000D+00 E= 1.082422D+00 MO Center= 6.3D-01, -1.5D+00, 8.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.887382 5 C s 252 -9.139616 10 C s 281 8.935986 11 C s 97 -8.108239 4 C s 223 5.485204 9 C s 196 4.948026 8 C py 99 -4.906503 4 C py 225 -4.640910 9 C py 426 -4.428807 16 N s 283 4.127043 11 C py Vector 225 Occ=0.000000D+00 E= 1.087432D+00 MO Center= -6.9D-01, 2.0D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.008484 5 C s 281 -3.763472 11 C s 194 3.633908 8 C s 223 -2.961554 9 C s 252 2.929677 10 C s 426 2.649717 16 N s 165 -2.573768 7 C s 488 -2.478752 18 O s 253 -2.453791 10 C px 459 -2.383817 17 O s Vector 226 Occ=0.000000D+00 E= 1.094495D+00 MO Center= -5.9D-02, -3.4D-01, -4.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.082172 9 C s 165 10.387140 7 C s 169 10.234877 7 C s 194 -7.439673 8 C s 281 7.442490 11 C s 252 -7.134232 10 C s 253 6.771891 10 C px 310 -6.072662 12 N s 130 -4.993938 5 C s 283 4.931377 11 C py Vector 227 Occ=0.000000D+00 E= 1.102448D+00 MO Center= 1.7D+00, 9.8D-02, 3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.565783 2 N s 372 -6.085529 14 O s 72 -4.836147 3 O s 169 4.649327 7 C s 310 4.638524 12 N s 126 -4.583633 5 C s 314 4.469386 12 N s 430 3.784485 16 N s 228 3.721060 9 C px 316 -3.621928 12 N py Vector 228 Occ=0.000000D+00 E= 1.106476D+00 MO Center= -5.7D-01, 1.2D-01, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.255990 9 C s 72 -6.396010 3 O s 43 6.260875 2 N s 39 5.997435 2 N s 194 -5.746321 8 C s 165 -4.705640 7 C s 281 4.574228 11 C s 103 4.317721 4 C py 253 4.137269 10 C px 430 3.995600 16 N s Vector 229 Occ=0.000000D+00 E= 1.109598D+00 MO Center= -3.2D-01, 7.7D-01, 1.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.348183 7 C s 430 -5.355179 16 N s 343 5.013768 13 O s 43 -4.711577 2 N s 200 4.472507 8 C py 314 -4.135654 12 N s 286 -3.986584 11 C px 488 3.710462 18 O s 252 -3.542126 10 C s 426 -3.485437 16 N s Vector 230 Occ=0.000000D+00 E= 1.119165D+00 MO Center= -2.3D-01, 8.0D-01, -3.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 11.542191 16 N s 169 8.170295 7 C s 314 5.783983 12 N s 126 5.703465 5 C s 133 5.648792 5 C pz 97 -5.287977 4 C s 488 -5.291769 18 O s 200 -5.162473 8 C py 130 -4.795848 5 C s 459 -4.624686 17 O s Vector 231 Occ=0.000000D+00 E= 1.122967D+00 MO Center= 5.4D-01, 7.8D-01, 3.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 16.166601 10 C s 281 -9.724088 11 C s 253 -6.187007 10 C px 283 -6.137665 11 C py 225 5.388636 9 C py 39 4.882954 2 N s 459 -4.904883 17 O s 546 -4.509487 23 H s 195 -4.285280 8 C px 99 4.243130 4 C py Vector 232 Occ=0.000000D+00 E= 1.127891D+00 MO Center= -1.4D-01, 2.7D-01, 2.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.521645 5 C s 194 -6.844540 8 C s 281 6.490952 11 C s 223 6.051217 9 C s 97 -6.016915 4 C s 253 4.938562 10 C px 310 -4.491321 12 N s 43 4.429440 2 N s 426 4.421812 16 N s 99 -4.331790 4 C py Vector 233 Occ=0.000000D+00 E= 1.133955D+00 MO Center= 1.0D+00, 2.6D-02, 5.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 11.791934 14 O s 314 -9.087589 12 N s 43 8.987501 2 N s 14 -7.321997 1 O s 316 6.815786 12 N py 257 4.847652 10 C px 194 -4.757669 8 C s 281 4.726911 11 C s 459 4.733213 17 O s 312 4.573453 12 N py Vector 234 Occ=0.000000D+00 E= 1.140291D+00 MO Center= -2.9D-01, -8.7D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.318238 8 C s 281 -5.640421 11 C s 14 5.387705 1 O s 43 -5.330906 2 N s 372 5.354645 14 O s 488 -5.117586 18 O s 97 4.284816 4 C s 126 -3.937679 5 C s 252 -3.625183 10 C s 282 3.544252 11 C px Vector 235 Occ=0.000000D+00 E= 1.146798D+00 MO Center= -1.1D-01, 3.2D-01, 2.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 11.716163 8 C s 72 9.287253 3 O s 223 -8.790163 9 C s 43 -7.202546 2 N s 314 6.719167 12 N s 44 5.767341 2 N px 310 5.734640 12 N s 343 -5.515416 13 O s 195 5.317678 8 C px 431 -4.953347 16 N px Vector 236 Occ=0.000000D+00 E= 1.149484D+00 MO Center= -8.4D-01, 1.7D-01, -3.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.121936 9 C s 169 -11.450468 7 C s 194 -9.332267 8 C s 126 7.500107 5 C s 97 -7.264353 4 C s 133 -6.256506 5 C pz 253 5.919161 10 C px 130 5.813243 5 C s 72 5.433749 3 O s 165 -5.172897 7 C s Vector 237 Occ=0.000000D+00 E= 1.164320D+00 MO Center= -2.1D-01, -4.6D-01, -2.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 8.228764 16 N s 488 -6.696535 18 O s 252 6.606499 10 C s 426 6.378810 16 N s 43 6.079513 2 N s 229 5.998923 9 C py 200 -5.296564 8 C py 310 -5.190180 12 N s 72 -5.153025 3 O s 258 -4.663113 10 C py Vector 238 Occ=0.000000D+00 E= 1.169038D+00 MO Center= -5.2D-01, -6.5D-01, -3.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -10.114214 2 N s 14 9.386631 1 O s 126 9.264703 5 C s 39 -8.976766 2 N s 281 8.485291 11 C s 99 -7.977858 4 C py 194 -7.925916 8 C s 343 -7.877698 13 O s 459 -7.092254 17 O s 488 6.947120 18 O s Vector 239 Occ=0.000000D+00 E= 1.170792D+00 MO Center= -2.1D-01, 1.4D-01, -1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.678872 17 O s 252 9.501263 10 C s 126 9.095372 5 C s 97 -7.447255 4 C s 488 -7.329894 18 O s 194 -6.782294 8 C s 432 -6.063258 16 N py 372 -5.846743 14 O s 431 -5.808071 16 N px 314 5.470973 12 N s Vector 240 Occ=0.000000D+00 E= 1.177618D+00 MO Center= 1.3D-01, -2.1D-01, -7.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 13.830168 12 N s 169 11.302160 7 C s 343 -10.424859 13 O s 72 8.733947 3 O s 257 -6.526355 10 C px 310 5.354210 12 N s 44 5.300369 2 N px 97 5.299483 4 C s 133 4.970399 5 C pz 165 4.986534 7 C s Vector 241 Occ=0.000000D+00 E= 1.185193D+00 MO Center= -5.7D-01, -6.5D-01, -3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.748270 5 C s 165 -6.890133 7 C s 343 6.374702 13 O s 314 -5.936554 12 N s 43 5.424861 2 N s 257 4.491918 10 C px 103 4.240718 4 C py 14 -3.839004 1 O s 315 -3.617358 12 N px 287 -3.549340 11 C py Vector 242 Occ=0.000000D+00 E= 1.196099D+00 MO Center= -3.6D-01, 8.0D-02, -5.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.435034 8 C s 223 -6.293425 9 C s 165 5.995656 7 C s 169 5.932510 7 C s 195 5.935254 8 C px 343 5.678297 13 O s 252 5.510770 10 C s 281 -5.024191 11 C s 314 -4.460026 12 N s 254 -4.324612 10 C py Vector 243 Occ=0.000000D+00 E= 1.200486D+00 MO Center= -9.5D-01, 8.1D-01, -9.6D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 10.642177 8 C s 223 -9.913242 9 C s 459 9.528677 17 O s 488 -7.429639 18 O s 430 -7.261035 16 N s 252 6.545031 10 C s 126 -5.650912 5 C s 431 -5.569112 16 N px 397 5.482128 15 O s 169 -4.434748 7 C s Vector 244 Occ=0.000000D+00 E= 1.216947D+00 MO Center= 7.4D-01, 1.7D-01, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 18.002572 4 C s 254 13.805200 10 C py 43 -9.771835 2 N s 223 -9.344873 9 C s 282 9.066180 11 C px 224 -8.851014 9 C px 430 7.147098 16 N s 343 6.967818 13 O s 194 -6.650310 8 C s 316 -6.096893 12 N py Vector 245 Occ=0.000000D+00 E= 1.220041D+00 MO Center= 2.9D-02, 3.8D-01, -4.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 21.374981 11 C s 169 11.496916 7 C s 252 -7.380288 10 C s 314 -7.162516 12 N s 97 -7.113260 4 C s 72 6.626061 3 O s 98 -6.484072 4 C px 253 6.379984 10 C px 343 6.286817 13 O s 133 5.981012 5 C pz Vector 246 Occ=0.000000D+00 E= 1.226199D+00 MO Center= -5.5D-01, -5.5D-01, -6.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 13.423632 7 C s 43 10.598736 2 N s 14 -10.077596 1 O s 133 7.768742 5 C pz 130 -7.006699 5 C s 252 -6.564833 10 C s 97 6.435867 4 C s 314 6.026301 12 N s 126 -4.970449 5 C s 44 4.692424 2 N px Vector 247 Occ=0.000000D+00 E= 1.234716D+00 MO Center= 6.0D-02, 4.0D-01, 9.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 15.460042 16 N s 223 -12.506532 9 C s 488 -10.180316 18 O s 372 -8.044363 14 O s 126 7.562893 5 C s 281 7.499737 11 C s 195 6.905132 8 C px 316 -6.538413 12 N py 252 -6.384702 10 C s 343 6.324000 13 O s Vector 248 Occ=0.000000D+00 E= 1.238357D+00 MO Center= -4.0D-01, -1.1D+00, -1.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.691493 2 N s 126 -10.382978 5 C s 281 -8.353815 11 C s 430 7.845159 16 N s 459 -6.837677 17 O s 68 6.427600 3 O s 252 5.975331 10 C s 14 -5.902737 1 O s 72 -5.737273 3 O s 103 5.684952 4 C py Vector 249 Occ=0.000000D+00 E= 1.246241D+00 MO Center= 7.2D-01, -1.5D-01, 3.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 10.442228 1 O s 372 -8.826436 14 O s 126 6.935917 5 C s 252 -6.931951 10 C s 314 6.739929 12 N s 282 6.471771 11 C px 98 6.063677 4 C px 43 -5.182085 2 N s 195 -5.150869 8 C px 283 5.075134 11 C py Vector 250 Occ=0.000000D+00 E= 1.253335D+00 MO Center= -8.2D-01, 1.2D+00, -1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 19.096605 16 N s 459 -13.120707 17 O s 169 9.617840 7 C s 200 -7.684180 8 C py 484 7.425313 18 O s 432 7.269677 16 N py 199 6.505055 8 C px 43 6.014987 2 N s 130 -5.457653 5 C s 455 5.398524 17 O s Vector 251 Occ=0.000000D+00 E= 1.258855D+00 MO Center= 3.6D-02, 3.9D-01, 3.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 12.168900 11 C s 314 -8.343576 12 N s 72 8.278766 3 O s 459 8.006752 17 O s 43 -7.518345 2 N s 98 -7.084739 4 C px 343 6.677583 13 O s 488 -5.227693 18 O s 257 5.007824 10 C px 431 -4.449354 16 N px Vector 252 Occ=0.000000D+00 E= 1.269168D+00 MO Center= 3.5D-01, -6.6D-01, 1.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.747458 4 C s 254 9.195994 10 C py 282 8.173459 11 C px 430 -8.181415 16 N s 44 -7.270057 2 N px 72 -7.248844 3 O s 281 -6.885281 11 C s 14 6.613029 1 O s 343 6.504726 13 O s 223 -6.322937 9 C s Vector 253 Occ=0.000000D+00 E= 1.272957D+00 MO Center= 2.6D-01, 4.0D-01, 1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 14.276023 12 N s 223 -11.310184 9 C s 343 -9.840412 13 O s 252 -8.293137 10 C s 14 7.739981 1 O s 459 7.696742 17 O s 488 -7.141249 18 O s 339 6.928681 13 O s 72 -5.938545 3 O s 257 -5.745037 10 C px Vector 254 Occ=0.000000D+00 E= 1.285397D+00 MO Center= 1.7D-01, 4.2D-01, -6.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 14.613146 7 C s 314 -12.943273 12 N s 372 11.846072 14 O s 194 10.413087 8 C s 281 -10.051507 11 C s 97 9.706271 4 C s 199 7.455081 8 C px 130 -7.348587 5 C s 488 -7.314328 18 O s 431 -7.045858 16 N px Vector 255 Occ=0.000000D+00 E= 1.294257D+00 MO Center= -4.5D-01, 1.0D-01, -1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.596522 17 O s 72 7.201664 3 O s 132 -6.719382 5 C py 343 6.741547 13 O s 372 -6.752632 14 O s 126 6.487384 5 C s 316 -6.463645 12 N py 14 -6.202593 1 O s 252 -6.201911 10 C s 44 6.120205 2 N px Vector 256 Occ=0.000000D+00 E= 1.306910D+00 MO Center= -4.9D-01, -1.9D-01, -3.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 13.093652 2 N s 488 -10.438061 18 O s 72 -10.169544 3 O s 459 9.833080 17 O s 223 -8.587920 9 C s 431 -8.370580 16 N px 225 7.929732 9 C py 102 7.466508 4 C px 169 7.109834 7 C s 253 -7.061382 10 C px Vector 257 Occ=0.000000D+00 E= 1.310219D+00 MO Center= -4.4D-01, -1.4D-01, -1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 17.567304 2 N s 430 -16.264792 16 N s 97 -15.022319 4 C s 488 10.602291 18 O s 126 7.935599 5 C s 281 7.923498 11 C s 397 7.538993 15 O s 14 -7.372935 1 O s 223 7.280294 9 C s 103 6.655288 4 C py Vector 258 Occ=0.000000D+00 E= 1.316923D+00 MO Center= -2.0D-01, -2.4D-02, -1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.027772 17 O s 488 -8.869616 18 O s 97 7.845704 4 C s 372 7.435689 14 O s 72 -7.256858 3 O s 316 6.734836 12 N py 431 -6.231349 16 N px 68 5.604035 3 O s 194 -5.480115 8 C s 14 5.029820 1 O s Vector 259 Occ=0.000000D+00 E= 1.321693D+00 MO Center= -2.0D-01, -5.7D-01, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.474688 5 C s 194 -15.259309 8 C s 97 -13.146560 4 C s 72 -11.051326 3 O s 314 -9.718279 12 N s 343 8.693654 13 O s 14 8.436812 1 O s 44 -8.096231 2 N px 281 6.752200 11 C s 316 -6.699803 12 N py Vector 260 Occ=0.000000D+00 E= 1.326217D+00 MO Center= -4.8D-01, -5.7D-01, -3.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 16.408300 11 C s 254 10.416863 10 C py 14 9.513752 1 O s 430 -7.632403 16 N s 44 -7.036429 2 N px 72 -6.339355 3 O s 126 -5.899633 5 C s 169 -5.452582 7 C s 43 -5.223287 2 N s 165 -4.935382 7 C s Vector 261 Occ=0.000000D+00 E= 1.329745D+00 MO Center= 3.3D-01, 3.3D-01, -1.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 16.326972 16 N s 281 10.588056 11 C s 254 10.165800 10 C py 372 9.456450 14 O s 316 8.878250 12 N py 488 -8.294737 18 O s 169 8.032830 7 C s 343 -7.995913 13 O s 194 -7.841899 8 C s 199 6.577583 8 C px Vector 262 Occ=0.000000D+00 E= 1.336501D+00 MO Center= 6.6D-01, -4.7D-03, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 12.863058 14 O s 316 12.780233 12 N py 281 10.866101 11 C s 343 -9.894104 13 O s 223 -9.250888 9 C s 430 7.719593 16 N s 200 -7.251261 8 C py 97 -6.934912 4 C s 368 -5.964650 14 O s 488 -5.554783 18 O s Vector 263 Occ=0.000000D+00 E= 1.354007D+00 MO Center= -3.8D-01, -1.1D-01, -7.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 23.125868 7 C s 194 17.367155 8 C s 97 13.294594 4 C s 126 -11.044359 5 C s 130 -10.172223 5 C s 165 9.783011 7 C s 133 9.462902 5 C pz 200 6.144381 8 C py 314 6.022176 12 N s 103 -5.490461 4 C py Vector 264 Occ=0.000000D+00 E= 1.357839D+00 MO Center= 1.2D-01, 6.7D-02, -3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -11.574330 8 C s 97 11.181567 4 C s 254 10.156184 10 C py 169 9.167538 7 C s 343 -8.793288 13 O s 430 8.796816 16 N s 223 -8.087190 9 C s 316 8.032446 12 N py 165 7.771550 7 C s 72 7.578075 3 O s Vector 265 Occ=0.000000D+00 E= 1.371562D+00 MO Center= -6.6D-03, -4.8D-01, -1.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 15.440706 4 C s 281 -10.974238 11 C s 126 -8.210929 5 C s 169 -7.899379 7 C s 194 6.443978 8 C s 165 -5.943850 7 C s 314 5.388404 12 N s 195 5.328332 8 C px 372 -4.975126 14 O s 282 4.850775 11 C px Vector 266 Occ=0.000000D+00 E= 1.374633D+00 MO Center= 6.5D-02, 2.1D-01, -3.1D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 15.149252 9 C s 97 -11.766295 4 C s 194 -10.097857 8 C s 165 8.650025 7 C s 169 7.004695 7 C s 281 6.109059 11 C s 225 -5.838478 9 C py 397 5.761093 15 O s 430 5.709911 16 N s 310 -4.324979 12 N s Vector 267 Occ=0.000000D+00 E= 1.384177D+00 MO Center= -2.5D-01, -2.1D-01, -6.1D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.487889 5 C s 169 -10.285472 7 C s 252 6.546391 10 C s 97 -6.451438 4 C s 133 -5.941674 5 C pz 165 -5.395988 7 C s 130 5.169963 5 C s 281 -5.163531 11 C s 254 -4.898295 10 C py 223 4.843902 9 C s Vector 268 Occ=0.000000D+00 E= 1.391651D+00 MO Center= -1.9D-01, -5.7D-01, -3.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 12.819727 11 C px 98 12.702079 4 C px 126 11.533698 5 C s 254 9.812230 10 C py 281 -8.385899 11 C s 97 8.240008 4 C s 223 -7.547841 9 C s 100 6.598445 4 C pz 10 6.212850 1 O s 99 -6.111405 4 C py Vector 269 Occ=0.000000D+00 E= 1.394864D+00 MO Center= -1.6D-01, -1.9D-01, -1.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -17.758613 5 C s 97 16.429179 4 C s 252 16.317308 10 C s 281 -10.114602 11 C s 169 8.540456 7 C s 99 7.324524 4 C py 343 7.178824 13 O s 194 7.124003 8 C s 127 -6.981158 5 C px 43 6.883772 2 N s Vector 270 Occ=0.000000D+00 E= 1.398923D+00 MO Center= -2.1D-01, -2.2D-01, -5.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 10.867740 10 C s 223 -9.956981 9 C s 97 9.081487 4 C s 72 8.770883 3 O s 165 -8.104302 7 C s 254 8.133410 10 C py 44 8.056404 2 N px 126 -5.717816 5 C s 14 -5.438692 1 O s 225 5.360084 9 C py Vector 271 Occ=0.000000D+00 E= 1.416395D+00 MO Center= -2.3D-01, 5.3D-01, -6.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 10.609653 7 C s 252 10.115870 10 C s 223 -9.651219 9 C s 459 -7.938074 17 O s 165 6.682777 7 C s 43 6.372227 2 N s 401 5.974526 15 O s 488 5.812986 18 O s 432 5.499250 16 N py 430 5.239126 16 N s Vector 272 Occ=0.000000D+00 E= 1.420995D+00 MO Center= -3.9D-01, 9.6D-01, -2.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 25.513892 9 C s 126 -13.397965 5 C s 252 -9.732544 10 C s 195 -9.383602 8 C px 281 9.214434 11 C s 194 -8.826426 8 C s 546 8.424041 23 H s 430 7.815526 16 N s 169 7.453598 7 C s 224 -7.130785 9 C px Vector 273 Occ=0.000000D+00 E= 1.432033D+00 MO Center= -1.6D-01, -5.3D-01, -1.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 18.604120 10 C s 281 -17.592294 11 C s 97 14.555268 4 C s 98 9.414219 4 C px 169 8.916253 7 C s 430 6.502253 16 N s 282 5.938165 11 C px 253 -5.704977 10 C px 126 -5.428031 5 C s 10 5.274683 1 O s Vector 274 Occ=0.000000D+00 E= 1.434465D+00 MO Center= -4.5D-01, 3.5D-01, -9.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 26.322868 5 C s 252 -17.927810 10 C s 97 -11.887655 4 C s 195 8.856369 8 C px 99 -7.815749 4 C py 196 7.486533 8 C py 197 6.193584 8 C pz 281 6.214107 11 C s 283 5.813757 11 C py 129 5.580089 5 C pz Vector 275 Occ=0.000000D+00 E= 1.471181D+00 MO Center= -1.6D-01, 3.1D-01, -1.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 22.030965 9 C s 194 -16.646321 8 C s 252 -11.993183 10 C s 126 -9.885969 5 C s 195 -7.720452 8 C px 430 7.259267 16 N s 97 5.553893 4 C s 99 5.218537 4 C py 224 -5.000488 9 C px 314 4.485571 12 N s Vector 276 Occ=0.000000D+00 E= 1.477582D+00 MO Center= 1.1D-01, -2.0D-01, -1.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 27.761294 11 C s 97 -20.374505 4 C s 252 -14.027683 10 C s 283 7.139464 11 C py 126 7.028404 5 C s 98 -6.072612 4 C px 99 -5.676137 4 C py 253 5.305878 10 C px 430 -5.093138 16 N s 254 4.674372 10 C py Vector 277 Occ=0.000000D+00 E= 1.479064D+00 MO Center= 1.3D-01, -1.5D-01, -2.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -12.755700 11 C s 252 11.909942 10 C s 165 9.269170 7 C s 194 -8.439221 8 C s 254 -7.924576 10 C py 430 6.287300 16 N s 283 -5.694452 11 C py 546 5.360173 23 H s 169 5.071087 7 C s 282 -4.889069 11 C px Vector 278 Occ=0.000000D+00 E= 1.491253D+00 MO Center= -5.6D-01, 1.6D-01, -4.7D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 21.802924 9 C s 126 19.660933 5 C s 252 -18.363471 10 C s 194 -16.537629 8 C s 169 -15.828534 7 C s 43 -9.529350 2 N s 225 -9.173377 9 C py 130 8.208560 5 C s 165 -6.994121 7 C s 196 5.999180 8 C py Vector 279 Occ=0.000000D+00 E= 1.495142D+00 MO Center= 1.6D-02, 2.9D-01, -4.6D-03, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -18.135196 9 C s 194 17.314609 8 C s 126 -12.484098 5 C s 165 -7.545067 7 C s 252 6.977792 10 C s 225 6.261364 9 C py 195 6.088351 8 C px 224 5.548856 9 C px 281 5.541945 11 C s 397 -5.385357 15 O s Vector 280 Occ=0.000000D+00 E= 1.508259D+00 MO Center= -5.4D-01, 4.5D-01, -5.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.932323 11 C s 126 12.807271 5 C s 169 -11.793773 7 C s 252 -9.931445 10 C s 97 -8.118678 4 C s 130 7.759666 5 C s 194 -7.704526 8 C s 99 -5.499546 4 C py 283 5.177279 11 C py 254 4.991440 10 C py Vector 281 Occ=0.000000D+00 E= 1.510527D+00 MO Center= -7.6D-01, -5.0D-01, -6.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.148913 5 C s 99 -8.246671 4 C py 165 7.548235 7 C s 252 -6.960314 10 C s 283 6.875261 11 C py 254 6.400435 10 C py 129 5.463207 5 C pz 223 -5.149056 9 C s 282 5.079251 11 C px 194 -4.776212 8 C s Vector 282 Occ=0.000000D+00 E= 1.518046D+00 MO Center= -6.7D-01, -6.2D-01, -2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.302153 5 C s 430 -5.699023 16 N s 169 -5.245722 7 C s 196 4.664938 8 C py 130 4.371406 5 C s 488 4.006590 18 O s 165 -3.924106 7 C s 39 -3.562245 2 N s 127 3.033565 5 C px 199 -2.995365 8 C px Vector 283 Occ=0.000000D+00 E= 1.523622D+00 MO Center= -1.0D-01, -3.0D-01, -2.6D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 20.003385 5 C s 194 -15.204630 8 C s 223 12.953422 9 C s 196 9.107937 8 C py 252 -8.508553 10 C s 225 -7.517174 9 C py 426 -5.637000 16 N s 127 5.581169 5 C px 99 -5.349205 4 C py 397 4.825838 15 O s Vector 284 Occ=0.000000D+00 E= 1.535879D+00 MO Center= 2.1D+00, 5.6D-02, 7.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -8.103609 11 C s 194 8.014414 8 C s 252 7.293041 10 C s 223 -5.243266 9 C s 126 -4.910361 5 C s 314 -4.117380 12 N s 224 3.727501 9 C px 169 -3.491398 7 C s 343 3.248123 13 O s 254 -3.021806 10 C py Vector 285 Occ=0.000000D+00 E= 1.547512D+00 MO Center= -7.8D-01, -1.8D-01, -7.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.107920 5 C s 169 9.281468 7 C s 281 8.358003 11 C s 252 -8.180727 10 C s 195 6.483717 8 C px 165 6.009692 7 C s 130 -5.961448 5 C s 196 5.874254 8 C py 128 5.494102 5 C py 484 -4.747008 18 O s Vector 286 Occ=0.000000D+00 E= 1.565033D+00 MO Center= -5.0D-01, 4.8D-01, -2.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 11.497406 4 C s 126 -8.621536 5 C s 98 -6.422132 4 C px 224 -6.120144 9 C px 129 -5.573880 5 C pz 128 5.233687 5 C py 281 4.839173 11 C s 254 4.246785 10 C py 43 -4.094795 2 N s 165 -3.997742 7 C s Vector 287 Occ=0.000000D+00 E= 1.570129D+00 MO Center= -1.5D-01, -6.4D-02, -4.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.236898 11 C s 126 -10.145197 5 C s 426 6.809223 16 N s 196 -6.536367 8 C py 43 6.033327 2 N s 254 5.599231 10 C py 225 4.994265 9 C py 430 4.828793 16 N s 127 -4.501270 5 C px 252 4.455730 10 C s Vector 288 Occ=0.000000D+00 E= 1.579836D+00 MO Center= -4.3D-01, 1.8D-01, -5.7D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.464167 5 C s 165 -6.073952 7 C s 281 -5.243449 11 C s 169 -4.877353 7 C s 430 3.994236 16 N s 426 -3.720101 16 N s 122 -3.547132 5 C s 223 -3.254187 9 C s 253 -3.256680 10 C px 145 -3.190814 5 C dzz Vector 289 Occ=0.000000D+00 E= 1.601377D+00 MO Center= -8.3D-01, -4.1D-01, -4.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.324194 5 C s 426 -5.873990 16 N s 225 -5.273118 9 C py 310 -5.259183 12 N s 281 -5.077668 11 C s 98 4.306336 4 C px 97 4.202805 4 C s 196 4.175969 8 C py 397 4.038954 15 O s 253 3.823467 10 C px Vector 290 Occ=0.000000D+00 E= 1.610368D+00 MO Center= -1.4D-01, -1.2D+00, -2.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -17.596023 9 C s 194 16.523765 8 C s 281 -13.991284 11 C s 252 12.256865 10 C s 97 8.606291 4 C s 39 -7.598638 2 N s 225 7.209788 9 C py 195 5.905151 8 C px 253 -5.909096 10 C px 196 -4.903206 8 C py Vector 291 Occ=0.000000D+00 E= 1.611097D+00 MO Center= -4.1D-01, -1.8D-01, -3.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.004696 5 C s 194 -9.960307 8 C s 97 -7.449476 4 C s 169 -7.037227 7 C s 426 6.436637 16 N s 122 -4.741215 5 C s 165 -4.093280 7 C s 145 -4.035225 5 C dzz 225 4.053251 9 C py 254 3.501313 10 C py Vector 292 Occ=0.000000D+00 E= 1.630318D+00 MO Center= 4.5D-01, -6.6D-01, -1.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 12.420465 9 C s 310 -8.905311 12 N s 194 -8.692261 8 C s 253 8.310180 10 C px 126 -6.953977 5 C s 224 -6.564730 9 C px 225 -6.325829 9 C py 195 -6.028262 8 C px 252 -5.293000 10 C s 397 5.250974 15 O s Vector 293 Occ=0.000000D+00 E= 1.651271D+00 MO Center= -1.0D+00, 1.6D-02, -6.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 11.341392 10 C s 98 -7.811913 4 C px 283 -6.541008 11 C py 223 -6.038261 9 C s 99 5.810457 4 C py 282 -5.401645 11 C px 194 5.113420 8 C s 225 4.548041 9 C py 126 -4.321206 5 C s 254 -4.240430 10 C py Vector 294 Occ=0.000000D+00 E= 1.664431D+00 MO Center= -7.6D-01, 2.2D-02, -8.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 -7.285115 9 C py 126 6.969666 5 C s 252 -6.939212 10 C s 223 6.383498 9 C s 194 -6.298014 8 C s 196 5.815372 8 C py 254 -5.215098 10 C py 253 4.607074 10 C px 282 -4.083172 11 C px 310 -3.399461 12 N s Vector 295 Occ=0.000000D+00 E= 1.674214D+00 MO Center= 2.3D-01, 7.8D-01, 1.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.080091 5 C s 196 9.548723 8 C py 169 -8.003437 7 C s 281 -7.117924 11 C s 97 7.012864 4 C s 427 -6.627867 16 N px 225 -5.935315 9 C py 165 -5.657259 7 C s 224 4.682716 9 C px 484 -4.626411 18 O s Vector 296 Occ=0.000000D+00 E= 1.689496D+00 MO Center= 3.0D-01, 1.5D-02, -6.6D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 19.498524 5 C s 122 -6.632173 5 C s 140 -4.960964 5 C dxx 127 4.523732 5 C px 254 -4.406343 10 C py 224 4.226937 9 C px 39 -4.099407 2 N s 252 4.032374 10 C s 145 -3.794256 5 C dzz 281 -3.613639 11 C s Vector 297 Occ=0.000000D+00 E= 1.701304D+00 MO Center= 8.2D-01, 1.4D-01, 2.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.277491 5 C s 281 8.606095 11 C s 97 -6.719734 4 C s 310 -5.212038 12 N s 99 -4.865764 4 C py 224 -4.727459 9 C px 122 -4.594844 5 C s 196 -4.533466 8 C py 127 4.361083 5 C px 253 4.376751 10 C px Vector 298 Occ=0.000000D+00 E= 1.707546D+00 MO Center= -7.5D-01, -3.9D-01, -6.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 4.965248 7 C s 126 4.549000 5 C s 131 4.507074 5 C px 196 4.039104 8 C py 252 -3.278459 10 C s 224 3.214334 9 C px 310 3.185626 12 N s 98 3.088977 4 C px 281 -2.999882 11 C s 430 -2.858422 16 N s Vector 299 Occ=0.000000D+00 E= 1.729016D+00 MO Center= -4.9D-01, 3.3D-01, -1.9D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.599003 9 C s 426 -7.685917 16 N s 195 -6.428767 8 C px 97 -5.919933 4 C s 126 4.515063 5 C s 310 -4.444175 12 N s 428 3.901468 16 N py 225 -3.875953 9 C py 281 3.408689 11 C s 253 3.338267 10 C px Vector 300 Occ=0.000000D+00 E= 1.747035D+00 MO Center= -1.1D+00, 1.2D-01, -1.1D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 14.332397 7 C s 126 -11.839970 5 C s 161 -7.438339 7 C s 182 -5.459686 7 C dyy 223 5.360301 9 C s 179 -4.796085 7 C dxx 102 4.385472 4 C px 122 4.130021 5 C s 168 4.132824 7 C pz 133 4.032126 5 C pz Vector 301 Occ=0.000000D+00 E= 1.749631D+00 MO Center= -4.6D-01, -2.7D-01, -2.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.962603 5 C s 252 7.570692 10 C s 223 -6.757352 9 C s 225 5.452659 9 C py 122 -4.741198 5 C s 165 -4.733844 7 C s 140 -3.847346 5 C dxx 97 3.696122 4 C s 196 -3.313713 8 C py 129 -2.932131 5 C pz Vector 302 Occ=0.000000D+00 E= 1.772664D+00 MO Center= 2.5D-01, -3.4D-01, 9.3D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.439362 9 C s 281 6.010802 11 C s 253 5.648968 10 C px 310 -4.588467 12 N s 196 4.466678 8 C py 195 -4.402488 8 C px 426 -4.396921 16 N s 225 -4.085353 9 C py 311 4.046325 12 N px 126 3.906278 5 C s Vector 303 Occ=0.000000D+00 E= 1.804170D+00 MO Center= -1.1D+00, -2.7D-01, -7.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.303247 5 C s 223 10.051871 9 C s 194 -8.541123 8 C s 281 8.343952 11 C s 252 -7.439415 10 C s 253 6.229710 10 C px 165 -5.532775 7 C s 97 -5.409965 4 C s 225 -4.674384 9 C py 161 3.956441 7 C s Vector 304 Occ=0.000000D+00 E= 1.828298D+00 MO Center= 2.3D-01, -1.3D+00, -1.7D-03, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 12.375500 10 C px 223 10.128968 9 C s 194 -9.921706 8 C s 310 -9.209539 12 N s 39 8.526020 2 N s 99 8.107118 4 C py 225 -7.254500 9 C py 97 -6.563047 4 C s 126 6.558488 5 C s 252 -6.541298 10 C s Vector 305 Occ=0.000000D+00 E= 1.847647D+00 MO Center= 2.7D-01, -1.9D-01, 2.2D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.055562 5 C s 310 -8.052011 12 N s 97 -6.181734 4 C s 165 -5.577432 7 C s 122 -4.862424 5 C s 140 -4.621737 5 C dxx 43 4.244751 2 N s 194 -4.212049 8 C s 430 4.132764 16 N s 130 -3.575281 5 C s Vector 306 Occ=0.000000D+00 E= 1.860095D+00 MO Center= -2.2D-01, 5.8D-01, 2.5D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -10.285186 16 N s 196 9.635198 8 C py 252 -7.040007 10 C s 195 -6.047606 8 C px 223 6.067782 9 C s 428 5.775093 16 N py 427 -4.548676 16 N px 281 4.256867 11 C s 39 4.146420 2 N s 225 -4.028168 9 C py Vector 307 Occ=0.000000D+00 E= 1.871172D+00 MO Center= 1.9D+00, -3.6D-01, 6.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.143723 9 C s 254 -7.154797 10 C py 426 -6.258935 16 N s 312 6.079241 12 N py 195 -4.838591 8 C px 310 -4.784627 12 N s 39 -4.301038 2 N s 368 4.296781 14 O s 281 -3.680397 11 C s 225 -3.619565 9 C py Vector 308 Occ=0.000000D+00 E= 1.901274D+00 MO Center= 7.4D-01, -2.5D-01, 2.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 13.328753 11 C s 310 -11.324831 12 N s 126 -8.826560 5 C s 426 -6.242586 16 N s 98 -6.040652 4 C px 253 6.036726 10 C px 254 4.859603 10 C py 39 -3.987721 2 N s 314 3.853872 12 N s 165 3.734275 7 C s Vector 309 Occ=0.000000D+00 E= 1.906595D+00 MO Center= -3.5D-01, -1.2D+00, -1.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -9.703995 16 N s 39 8.960061 2 N s 223 8.597329 9 C s 225 -5.795054 9 C py 196 5.375549 8 C py 281 -5.156266 11 C s 43 -4.798260 2 N s 254 -4.732189 10 C py 41 4.686908 2 N py 98 3.855148 4 C px Vector 310 Occ=0.000000D+00 E= 1.927780D+00 MO Center= -1.0D+00, -4.5D-01, -2.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 11.665054 2 N s 426 -10.150874 16 N s 281 8.640311 11 C s 98 -6.092441 4 C px 196 6.041829 8 C py 99 5.508148 4 C py 43 -5.451830 2 N s 97 -5.393855 4 C s 282 -5.264567 11 C px 128 4.461123 5 C py Vector 311 Occ=0.000000D+00 E= 1.936324D+00 MO Center= 1.2D-01, -1.2D-01, 9.1D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 14.348718 12 N s 426 -11.475131 16 N s 39 -10.788768 2 N s 195 -6.128321 8 C px 97 5.128827 4 C s 253 -5.148030 10 C px 428 4.856718 16 N py 98 -4.720071 4 C px 223 4.565285 9 C s 43 4.138558 2 N s Vector 312 Occ=0.000000D+00 E= 1.942434D+00 MO Center= -3.1D-01, -2.6D-01, -4.0D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 14.337074 2 N s 223 14.152525 9 C s 195 -9.926115 8 C px 43 -7.338387 2 N s 99 6.616071 4 C py 310 -6.429114 12 N s 254 -5.793168 10 C py 194 -4.715057 8 C s 224 -4.534248 9 C px 169 -4.402818 7 C s Vector 313 Occ=0.000000D+00 E= 1.963115D+00 MO Center= -1.3D+00, 8.6D-01, -3.4D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 14.251985 16 N s 194 -9.503331 8 C s 128 8.556342 5 C py 281 8.329968 11 C s 98 -7.836698 4 C px 430 -5.755237 16 N s 310 -5.687036 12 N s 282 -5.090532 11 C px 253 4.250439 10 C px 100 -3.896237 4 C pz Vector 314 Occ=0.000000D+00 E= 1.972570D+00 MO Center= 2.0D-01, 2.4D-01, 1.7D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 14.489667 11 C s 254 7.458148 10 C py 98 -6.989343 4 C px 310 6.626421 12 N s 39 -5.294096 2 N s 97 -5.240965 4 C s 196 -5.108943 8 C py 283 5.046384 11 C py 99 -4.377855 4 C py 426 4.282562 16 N s Vector 315 Occ=0.000000D+00 E= 1.989814D+00 MO Center= -3.8D-02, 8.9D-01, 2.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 11.474607 11 C s 98 -5.675176 4 C px 169 -5.185061 7 C s 195 -4.958334 8 C px 254 4.883961 10 C py 224 -4.536938 9 C px 196 -4.297797 8 C py 97 -4.048378 4 C s 126 -3.694016 5 C s 197 -3.531924 8 C pz Vector 316 Occ=0.000000D+00 E= 2.000046D+00 MO Center= -3.9D-01, 1.1D+00, 7.5D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 7.656334 5 C py 401 5.540096 15 O s 546 -5.373736 23 H s 97 5.129213 4 C s 254 -4.503664 10 C py 194 -4.454162 8 C s 225 -4.453863 9 C py 196 4.322057 8 C py 169 -3.421225 7 C s 426 3.321570 16 N s Vector 317 Occ=0.000000D+00 E= 2.022353D+00 MO Center= 6.2D-01, 9.7D-01, 4.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 3.933959 9 C py 252 3.783208 10 C s 130 -3.719779 5 C s 430 3.675324 16 N s 169 3.436379 7 C s 39 -3.402349 2 N s 314 3.170970 12 N s 129 -2.900941 5 C pz 310 -2.853403 12 N s 43 2.821707 2 N s Vector 318 Occ=0.000000D+00 E= 2.032083D+00 MO Center= -6.1D-01, 2.1D-01, -2.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 16.477738 5 C s 310 10.639746 12 N s 196 9.228833 8 C py 169 7.100446 7 C s 99 -6.769212 4 C py 281 -5.673519 11 C s 127 5.456586 5 C px 129 5.203483 5 C pz 98 5.038533 4 C px 426 -4.770353 16 N s Vector 319 Occ=0.000000D+00 E= 2.060472D+00 MO Center= 9.4D-01, -1.2D+00, 3.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.659483 7 C s 252 3.412767 10 C s 98 -3.039310 4 C px 298 -2.766989 11 C dyy 194 2.610594 8 C s 130 -2.207304 5 C s 112 -2.170399 4 C dxy 295 2.162907 11 C dxx 269 -2.118741 10 C dyy 267 2.071735 10 C dxy Vector 320 Occ=0.000000D+00 E= 2.088498D+00 MO Center= 8.7D-01, 1.0D+00, 4.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -3.699495 9 C s 98 3.468843 4 C px 310 3.095631 12 N s 281 -3.074933 11 C s 282 3.090132 11 C px 254 2.786237 10 C py 253 -2.564922 10 C px 97 2.220979 4 C s 39 1.922855 2 N s 252 1.665511 10 C s Vector 321 Occ=0.000000D+00 E= 2.094829D+00 MO Center= -8.6D-01, -2.1D+00, -3.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.585292 9 C s 281 -4.367306 11 C s 195 -4.262812 8 C px 426 -3.864340 16 N s 194 -3.505979 8 C s 196 2.899714 8 C py 254 -2.610866 10 C py 112 -2.592311 4 C dxy 97 2.563911 4 C s 39 2.384643 2 N s Vector 322 Occ=0.000000D+00 E= 2.150845D+00 MO Center= 3.1D-01, -3.7D-01, 1.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 9.199969 11 C s 97 -5.391891 4 C s 535 4.934213 22 H s 296 4.885862 11 C dxy 39 -4.289251 2 N s 252 -3.571019 10 C s 283 3.436465 11 C py 298 -3.225008 11 C dyy 254 3.015543 10 C py 112 2.934112 4 C dxy Vector 323 Occ=0.000000D+00 E= 2.195387D+00 MO Center= -4.3D-01, 1.0D+00, 1.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 15.942580 16 N s 126 -7.248197 5 C s 196 -6.699715 8 C py 401 -5.241606 15 O s 225 4.846550 9 C py 535 4.391419 22 H s 422 -3.877096 16 N s 266 3.749694 10 C dxx 546 3.683303 23 H s 296 3.591122 11 C dxy Vector 324 Occ=0.000000D+00 E= 2.210104D+00 MO Center= 8.8D-02, 1.7D-01, 2.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.108337 2 N s 310 3.565595 12 N s 238 -2.984850 9 C dxy 43 -2.750499 2 N s 169 -2.437591 7 C s 266 2.069142 10 C dxx 130 1.977760 5 C s 225 1.984744 9 C py 209 -1.884209 8 C dxy 240 -1.778007 9 C dyy Vector 325 Occ=0.000000D+00 E= 2.226101D+00 MO Center= 3.9D-01, 6.9D-02, 3.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.527345 16 N s 39 -4.513213 2 N s 196 -4.061624 8 C py 535 -3.962267 22 H s 225 3.913318 9 C py 401 -3.290845 15 O s 455 -3.001608 17 O s 298 2.924647 11 C dyy 296 -2.715948 11 C dxy 252 2.698848 10 C s Vector 326 Occ=0.000000D+00 E= 2.237045D+00 MO Center= 4.3D-01, 1.3D+00, 4.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.330472 2 N s 310 -1.712749 12 N s 238 -1.538629 9 C dxy 97 1.514639 4 C s 43 -1.473605 2 N s 430 1.422795 16 N s 328 -1.379121 12 N dyz 126 -1.348754 5 C s 209 -1.238738 8 C dxy 169 1.098078 7 C s Vector 327 Occ=0.000000D+00 E= 2.253298D+00 MO Center= -6.6D-01, -1.4D+00, -1.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 4.577394 7 C s 535 3.470764 22 H s 43 2.951044 2 N s 133 2.895360 5 C pz 130 -2.844697 5 C s 296 2.758475 11 C dxy 298 -2.596341 11 C dyy 426 2.576986 16 N s 266 2.174335 10 C dxx 112 2.146045 4 C dxy Vector 328 Occ=0.000000D+00 E= 2.297245D+00 MO Center= 1.1D+00, -8.6D-02, 4.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 7.975178 12 N s 281 -3.825369 11 C s 327 -3.266026 12 N dyy 324 -3.208702 12 N dxx 253 -2.835801 10 C px 306 -2.835786 12 N s 426 -2.717536 16 N s 314 2.703773 12 N s 39 -2.505009 2 N s 43 -2.370867 2 N s Vector 329 Occ=0.000000D+00 E= 2.312946D+00 MO Center= 3.2D-01, -2.4D-01, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.903236 2 N s 223 4.140842 9 C s 126 -2.555219 5 C s 194 -2.516108 8 C s 310 -2.437878 12 N s 99 2.416380 4 C py 53 -2.119282 2 N dxx 254 -1.931804 10 C py 195 -1.866694 8 C px 97 1.846739 4 C s Vector 330 Occ=0.000000D+00 E= 2.355606D+00 MO Center= -4.3D-01, 1.4D+00, 2.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 455 4.075639 17 O s 126 3.472988 5 C s 209 -3.143958 8 C dxy 223 3.025492 9 C s 238 -2.953015 9 C dxy 440 -2.578293 16 N dxx 43 -2.547803 2 N s 211 2.538085 8 C dyy 399 -2.434217 15 O py 310 -2.278340 12 N s Vector 331 Occ=0.000000D+00 E= 2.390605D+00 MO Center= 7.8D-01, 1.3D+00, 6.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 13.998278 15 O s 426 -7.428227 16 N s 225 -7.053867 9 C py 310 -5.444764 12 N s 196 5.175495 8 C py 398 -4.906910 15 O px 252 -4.759316 10 C s 240 -4.037210 9 C dyy 545 -3.800442 23 H s 430 3.560218 16 N s Vector 332 Occ=0.000000D+00 E= 2.443868D+00 MO Center= -6.3D-01, 1.2D+00, 5.3D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.320914 5 C s 455 -4.922286 17 O s 296 4.168636 11 C dxy 194 -3.955903 8 C s 99 -3.907121 4 C py 283 3.253862 11 C py 238 -3.230951 9 C dxy 112 3.210184 4 C dxy 39 -3.168683 2 N s 484 -3.174795 18 O s Vector 333 Occ=0.000000D+00 E= 2.474328D+00 MO Center= 7.1D-01, 4.8D-02, 3.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 7.369593 15 O s 368 3.667763 14 O s 310 -3.493767 12 N s 545 -2.939919 23 H s 267 -2.795880 10 C dxy 430 2.646939 16 N s 68 2.509219 3 O s 314 2.442803 12 N s 219 -2.379120 9 C s 225 -2.300775 9 C py Vector 334 Occ=0.000000D+00 E= 2.494047D+00 MO Center= 6.7D-01, 9.9D-01, 4.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 -7.300145 15 O s 225 7.253933 9 C py 194 4.861254 8 C s 223 -4.590875 9 C s 252 4.298657 10 C s 401 -4.119784 15 O s 39 -3.994969 2 N s 196 -3.922501 8 C py 399 3.817637 15 O py 195 3.380833 8 C px Vector 335 Occ=0.000000D+00 E= 2.505115D+00 MO Center= 6.7D-01, 7.0D-01, 4.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.383132 16 N s 455 6.541600 17 O s 339 -5.346244 13 O s 310 4.378623 12 N s 426 -3.848369 16 N s 428 -3.734948 16 N py 195 3.691289 8 C px 43 -3.247158 2 N s 10 -3.163810 1 O s 224 2.924436 9 C px Vector 336 Occ=0.000000D+00 E= 2.516336D+00 MO Center= -7.8D-01, -1.6D+00, -1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.994297 2 N s 43 -6.426808 2 N s 68 -6.342026 3 O s 10 -5.393578 1 O s 169 -5.379033 7 C s 97 -4.011995 4 C s 69 -3.106318 3 O px 282 -2.903152 11 C px 130 2.675606 5 C s 41 -2.380563 2 N py Vector 337 Occ=0.000000D+00 E= 2.529616D+00 MO Center= 6.2D-01, 4.7D-01, 5.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 6.328796 14 O s 484 -4.435272 18 O s 455 3.981296 17 O s 312 3.703895 12 N py 427 -3.412491 16 N px 428 -3.385876 16 N py 10 -3.228555 1 O s 195 3.177586 8 C px 370 3.129056 14 O py 254 -2.957766 10 C py Vector 338 Occ=0.000000D+00 E= 2.534601D+00 MO Center= 8.4D-01, 7.7D-01, 4.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 6.541059 13 O s 312 -5.343521 12 N py 68 -4.141627 3 O s 223 -3.470763 9 C s 368 -3.385541 14 O s 430 3.314970 16 N s 254 2.940667 10 C py 341 -2.812648 13 O py 39 2.761692 2 N s 128 -2.772508 5 C py Vector 339 Occ=0.000000D+00 E= 2.564320D+00 MO Center= -4.2D-01, 1.2D+00, 1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 10.611910 9 C s 484 8.027722 18 O s 195 -7.443431 8 C px 426 -6.430684 16 N s 254 -5.565129 10 C py 427 5.504763 16 N px 312 5.404108 12 N py 368 5.430767 14 O s 455 -4.402035 17 O s 169 4.246676 7 C s Vector 340 Occ=0.000000D+00 E= 2.568669D+00 MO Center= -7.3D-01, -2.3D+00, -2.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.710775 1 O s 281 -8.134158 11 C s 68 -7.499491 3 O s 40 -7.436363 2 N px 98 7.004520 4 C px 126 5.327220 5 C s 41 4.814479 2 N py 169 -4.431083 7 C s 12 3.902102 1 O py 42 -3.549859 2 N pz Vector 341 Occ=0.000000D+00 E= 2.600068D+00 MO Center= -5.7D-01, 5.4D-01, -7.0D-03, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.917295 8 C s 430 -7.243728 16 N s 126 -5.637318 5 C s 97 4.329194 4 C s 296 4.118900 11 C dxy 484 -3.842700 18 O s 459 3.742312 17 O s 546 -3.524491 23 H s 112 3.428766 4 C dxy 281 -3.350695 11 C s Vector 342 Occ=0.000000D+00 E= 2.671093D+00 MO Center= 1.4D-01, 8.3D-01, 1.2D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 5.746432 11 C s 223 5.444228 9 C s 238 5.069578 9 C dxy 97 -4.864204 4 C s 314 -4.842784 12 N s 257 4.150461 10 C px 209 3.991698 8 C dxy 252 -3.437213 10 C s 253 3.276671 10 C px 372 3.249204 14 O s Vector 343 Occ=0.000000D+00 E= 2.680819D+00 MO Center= -6.1D-01, -1.7D+00, -1.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.361357 2 N s 281 -4.537891 11 C s 39 4.410367 2 N s 430 -4.355032 16 N s 72 -3.633987 3 O s 14 -3.119733 1 O s 128 -2.926806 5 C py 196 2.758383 8 C py 126 2.717629 5 C s 98 2.597048 4 C px Vector 344 Occ=0.000000D+00 E= 2.706760D+00 MO Center= 1.7D+00, -1.8D-02, 6.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.974365 12 N s 310 5.719459 12 N s 223 -4.256080 9 C s 97 4.008285 4 C s 430 -4.024554 16 N s 426 -3.681542 16 N s 43 -3.579923 2 N s 253 -3.587634 10 C px 282 3.561587 11 C px 372 -3.270040 14 O s Vector 345 Occ=0.000000D+00 E= 2.735475D+00 MO Center= 5.2D-01, 1.0D-01, 2.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.448177 9 C s 97 -4.489697 4 C s 267 -4.405992 10 C dxy 169 -3.629348 7 C s 430 -3.469615 16 N s 219 -3.401300 9 C s 39 3.175586 2 N s 397 3.165650 15 O s 310 -3.093963 12 N s 314 -3.097189 12 N s Vector 346 Occ=0.000000D+00 E= 2.785806D+00 MO Center= -2.2D-01, 2.2D-01, -9.7D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.843355 7 C s 397 5.388531 15 O s 43 5.160555 2 N s 130 -4.787163 5 C s 102 3.920871 4 C px 133 3.923305 5 C pz 281 -3.830312 11 C s 426 -3.807730 16 N s 225 -3.743007 9 C py 72 -3.564394 3 O s Vector 347 Occ=0.000000D+00 E= 2.816131D+00 MO Center= -6.5D-01, 8.7D-01, -3.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 7.548962 7 C s 126 5.075696 5 C s 430 5.088125 16 N s 397 -4.914766 15 O s 426 4.867229 16 N s 133 4.550047 5 C pz 130 -4.505093 5 C s 199 3.515046 8 C px 488 -3.125387 18 O s 43 3.008526 2 N s Vector 348 Occ=0.000000D+00 E= 2.838429D+00 MO Center= 4.1D-03, -1.2D-01, -3.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.367043 5 C s 224 4.002999 9 C px 195 3.636305 8 C px 281 -3.593887 11 C s 97 -2.941940 4 C s 169 -2.913404 7 C s 430 -2.864675 16 N s 223 -2.686543 9 C s 199 -2.569089 8 C px 196 2.480184 8 C py Vector 349 Occ=0.000000D+00 E= 2.868817D+00 MO Center= -2.6D-01, -2.3D-01, -7.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.520461 5 C s 281 -6.336667 11 C s 194 -5.689901 8 C s 98 5.420332 4 C px 196 4.885678 8 C py 282 3.372965 11 C px 430 -3.304532 16 N s 169 -3.099826 7 C s 252 -3.111694 10 C s 505 2.820708 19 H s Vector 350 Occ=0.000000D+00 E= 2.903082D+00 MO Center= 1.7D-01, 8.5D-02, -2.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.857265 5 C s 223 -4.373577 9 C s 98 3.997676 4 C px 281 -3.728668 11 C s 43 -3.645511 2 N s 195 3.505124 8 C px 282 2.686758 11 C px 397 2.635893 15 O s 100 2.279383 4 C pz 296 -2.212781 11 C dxy Vector 351 Occ=0.000000D+00 E= 2.914703D+00 MO Center= 5.8D-02, -1.1D-01, -4.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -6.913037 11 C s 97 6.517827 4 C s 126 -5.359748 5 C s 252 4.243233 10 C s 253 -3.427805 10 C px 310 3.311671 12 N s 132 -2.770373 5 C py 283 -2.748878 11 C py 430 2.586799 16 N s 99 2.456407 4 C py Vector 352 Occ=0.000000D+00 E= 2.927516D+00 MO Center= -2.3D-01, 1.3D+00, -4.4D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.504639 9 C s 546 -4.991772 23 H s 430 4.273943 16 N s 545 3.071023 23 H s 254 -2.937529 10 C py 99 2.674883 4 C py 128 2.526417 5 C py 455 -2.094821 17 O s 488 -1.871687 18 O s 401 1.643137 15 O s Vector 353 Occ=0.000000D+00 E= 2.935953D+00 MO Center= -2.0D-01, 4.9D-01, -1.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.796782 11 C s 132 -3.937766 5 C py 546 3.421180 23 H s 194 -2.557000 8 C s 283 2.558555 11 C py 254 2.433652 10 C py 432 -2.327535 16 N py 44 2.302734 2 N px 39 -2.220602 2 N s 98 -2.192985 4 C px Vector 354 Occ=0.000000D+00 E= 2.966279D+00 MO Center= -4.5D-01, -1.0D-01, -1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 9.112784 7 C s 126 -7.286047 5 C s 281 6.007731 11 C s 194 5.050742 8 C s 130 -4.418517 5 C s 98 -3.998220 4 C px 43 3.689761 2 N s 515 3.218813 20 H s 39 -3.200280 2 N s 133 3.214390 5 C pz Vector 355 Occ=0.000000D+00 E= 3.027014D+00 MO Center= -5.5D-02, 2.8D-01, -1.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 5.849562 9 C s 281 3.439347 11 C s 14 -3.370784 1 O s 252 -3.280902 10 C s 286 2.701768 11 C px 44 2.540963 2 N px 97 -2.444708 4 C s 147 2.398872 6 H s 316 2.354629 12 N py 253 2.303519 10 C px Vector 356 Occ=0.000000D+00 E= 3.049515D+00 MO Center= -2.9D-01, -3.6D-01, -4.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.133299 4 C s 281 -3.714150 11 C s 194 3.281195 8 C s 372 3.121003 14 O s 147 -2.635185 6 H s 535 -2.524855 22 H s 316 2.446446 12 N py 310 2.358273 12 N s 277 2.263090 11 C s 253 -2.169642 10 C px Vector 357 Occ=0.000000D+00 E= 3.072462D+00 MO Center= 7.1D-02, -1.3D-01, -1.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.864868 11 C s 126 -2.227375 5 C s 316 -2.168557 12 N py 254 1.996911 10 C py 343 1.774909 13 O s 372 -1.685215 14 O s 252 -1.628946 10 C s 283 1.611931 11 C py 515 -1.585464 20 H s 224 -1.510585 9 C px Vector 358 Occ=0.000000D+00 E= 3.096041D+00 MO Center= -4.4D-01, -1.2D-01, -3.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.290723 5 C s 97 -8.420789 4 C s 194 -7.442860 8 C s 252 -6.721286 10 C s 281 6.505019 11 C s 223 3.960207 9 C s 283 3.973831 11 C py 314 3.903317 12 N s 14 -3.549767 1 O s 99 -3.443171 4 C py Vector 359 Occ=0.000000D+00 E= 3.183592D+00 MO Center= -7.8D-01, 1.8D-01, -7.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 5.999586 16 N s 281 -4.017476 11 C s 455 3.963537 17 O s 459 -3.583470 17 O s 314 -3.301236 12 N s 165 3.212906 7 C s 147 2.974656 6 H s 127 2.669256 5 C px 199 2.641929 8 C px 252 2.580819 10 C s Vector 360 Occ=0.000000D+00 E= 3.189812D+00 MO Center= -5.9D-01, -2.5D-01, -4.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.268452 2 N s 430 -5.577501 16 N s 72 -5.137753 3 O s 459 3.700799 17 O s 68 3.468505 3 O s 223 -3.470173 9 C s 97 3.385877 4 C s 10 3.037294 1 O s 103 2.779701 4 C py 455 -2.625611 17 O s Vector 361 Occ=0.000000D+00 E= 3.193895D+00 MO Center= -3.7D-01, -1.3D-01, -7.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.115622 5 C s 430 5.888890 16 N s 165 -4.626067 7 C s 43 3.785878 2 N s 488 -3.320192 18 O s 455 3.168907 17 O s 372 -3.012296 14 O s 314 2.791752 12 N s 515 2.593460 20 H s 10 2.318602 1 O s Vector 362 Occ=0.000000D+00 E= 3.215675D+00 MO Center= 9.0D-01, -2.3D-01, 3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 10.040506 12 N s 343 -9.450017 13 O s 43 -8.640010 2 N s 14 7.266478 1 O s 339 6.757410 13 O s 10 -6.111732 1 O s 126 -5.049790 5 C s 430 -4.881540 16 N s 459 4.668630 17 O s 455 -4.522374 17 O s Vector 363 Occ=0.000000D+00 E= 3.229509D+00 MO Center= -6.4D-01, -4.4D-02, -1.1D+00, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 4.674825 14 O s 430 -4.212931 16 N s 368 -3.394647 14 O s 43 3.064429 2 N s 316 2.935996 12 N py 455 -2.591737 17 O s 459 2.510836 17 O s 314 -2.169188 12 N s 343 -2.114834 13 O s 505 -1.994649 19 H s Vector 364 Occ=0.000000D+00 E= 3.251538D+00 MO Center= -4.2D-01, 7.1D-02, -3.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 9.203486 3 O s 459 7.901442 17 O s 68 -7.571208 3 O s 343 7.296545 13 O s 455 -7.008566 17 O s 339 -5.944698 13 O s 43 -5.902534 2 N s 430 -5.247654 16 N s 314 -4.637188 12 N s 44 4.193143 2 N px Vector 365 Occ=0.000000D+00 E= 3.266791D+00 MO Center= -6.0D-02, -1.7D+00, -7.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 13.116373 1 O s 72 -11.119400 3 O s 10 -8.454193 1 O s 44 -8.396152 2 N px 343 7.517938 13 O s 68 7.117792 3 O s 316 -5.081632 12 N py 45 4.968359 2 N py 339 -4.941121 13 O s 126 4.804765 5 C s Vector 366 Occ=0.000000D+00 E= 3.271076D+00 MO Center= -1.1D-01, 7.8D-01, 1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 12.903116 18 O s 372 -9.481090 14 O s 484 -9.075327 18 O s 459 -8.380018 17 O s 343 8.236069 13 O s 316 -7.769251 12 N py 431 7.221621 16 N px 368 6.859970 14 O s 339 -5.734868 13 O s 455 5.210365 17 O s Vector 367 Occ=0.000000D+00 E= 3.273310D+00 MO Center= 2.0D-01, 4.8D-01, 3.0D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 6.764909 18 O s 372 6.482320 14 O s 430 -6.466788 16 N s 484 -6.211166 18 O s 397 -5.501837 15 O s 368 -5.386722 14 O s 343 -4.033382 13 O s 72 -3.992623 3 O s 43 3.811889 2 N s 339 3.674927 13 O s Vector 368 Occ=0.000000D+00 E= 3.286553D+00 MO Center= 4.2D-01, -1.2D-01, 1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.507646 5 C s 372 7.521825 14 O s 368 -6.773493 14 O s 314 -6.588167 12 N s 72 6.319701 3 O s 488 6.221885 18 O s 484 -6.057414 18 O s 281 5.684311 11 C s 43 -5.501752 2 N s 397 5.325356 15 O s Vector 369 Occ=0.000000D+00 E= 3.299063D+00 MO Center= -2.3D-01, -6.0D-01, -1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.126608 17 O s 430 -5.985867 16 N s 455 -4.991872 17 O s 343 4.291533 13 O s 132 -3.961579 5 C py 432 -3.828519 16 N py 169 -3.647543 7 C s 316 -3.642767 12 N py 200 3.395916 8 C py 103 3.370361 4 C py Vector 370 Occ=0.000000D+00 E= 3.324986D+00 MO Center= 2.5D-01, 5.2D-01, -2.1D-03, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -4.143499 9 C s 126 3.982020 5 C s 314 3.328284 12 N s 397 -3.209364 15 O s 225 2.820582 9 C py 343 -2.776437 13 O s 459 -2.735273 17 O s 426 2.647132 16 N s 339 2.440471 13 O s 132 2.255355 5 C py Vector 371 Occ=0.000000D+00 E= 3.325966D+00 MO Center= 1.8D-01, -6.3D-01, -1.4D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.435957 1 O s 281 6.086241 11 C s 43 -5.562497 2 N s 10 -5.060771 1 O s 372 4.922920 14 O s 314 -4.862200 12 N s 103 -3.670187 4 C py 97 -3.311013 4 C s 368 -2.955577 14 O s 132 2.851036 5 C py Vector 372 Occ=0.000000D+00 E= 3.354800D+00 MO Center= 2.7D-01, 2.8D-01, 7.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 10.025039 15 O s 194 -8.363905 8 C s 252 -5.591611 10 C s 281 5.614541 11 C s 225 -5.472040 9 C py 430 4.801803 16 N s 223 4.628065 9 C s 196 4.146092 8 C py 459 -4.006977 17 O s 43 -3.766902 2 N s Vector 373 Occ=0.000000D+00 E= 3.364789D+00 MO Center= 6.5D-01, -1.2D-01, 1.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.980193 5 C s 252 -5.738919 10 C s 314 4.765988 12 N s 196 4.616669 8 C py 397 4.222882 15 O s 194 -4.050852 8 C s 97 -3.845169 4 C s 459 -3.704040 17 O s 343 -3.615360 13 O s 484 -3.565523 18 O s Vector 374 Occ=0.000000D+00 E= 3.391619D+00 MO Center= -1.6D-01, -2.6D-01, -3.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 6.664829 4 C s 281 -5.330354 11 C s 252 5.147351 10 C s 99 4.351555 4 C py 283 -4.299064 11 C py 43 -4.007042 2 N s 254 -3.768017 10 C py 397 -3.448855 15 O s 14 3.148299 1 O s 10 -3.123610 1 O s Vector 375 Occ=0.000000D+00 E= 3.394789D+00 MO Center= -3.5D-01, -3.7D-02, -2.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.185170 16 N s 281 4.048071 11 C s 488 -3.699528 18 O s 195 3.446894 8 C px 223 -3.428142 9 C s 426 3.344219 16 N s 200 -3.247162 8 C py 372 3.242854 14 O s 43 -2.841563 2 N s 199 2.741901 8 C px Vector 376 Occ=0.000000D+00 E= 3.425750D+00 MO Center= -4.3D-02, -5.1D-02, -2.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.186711 5 C s 165 -7.472566 7 C s 281 -7.123847 11 C s 169 -6.985912 7 C s 223 -3.942463 9 C s 130 3.553957 5 C s 430 -2.907949 16 N s 194 2.886388 8 C s 133 -2.582375 5 C pz 314 2.464453 12 N s Vector 377 Occ=0.000000D+00 E= 3.449619D+00 MO Center= -4.4D-01, 1.3D-01, -3.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.255877 2 N s 169 4.896433 7 C s 223 4.747936 9 C s 281 -4.637950 11 C s 126 -4.346501 5 C s 165 4.322204 7 C s 130 -2.683017 5 C s 72 -2.505007 3 O s 129 2.507107 5 C pz 102 2.486152 4 C px Vector 378 Occ=0.000000D+00 E= 3.471934D+00 MO Center= -1.3D-01, 8.8D-03, -4.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 6.396162 7 C s 165 5.797500 7 C s 126 -5.434197 5 C s 194 4.788647 8 C s 223 -3.569650 9 C s 314 3.243447 12 N s 397 -2.951599 15 O s 168 2.776108 7 C pz 130 -2.630326 5 C s 97 2.587280 4 C s Vector 379 Occ=0.000000D+00 E= 3.493267D+00 MO Center= -1.2D-01, -3.5D-01, -2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.762733 5 C s 252 -11.010130 10 C s 97 -8.298496 4 C s 169 -7.424844 7 C s 281 5.910706 11 C s 253 5.173877 10 C px 225 -4.946879 9 C py 283 4.928451 11 C py 165 -4.675849 7 C s 430 -4.300936 16 N s Vector 380 Occ=0.000000D+00 E= 3.516609D+00 MO Center= 1.6D-01, -1.5D-01, -2.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.289877 5 C s 252 -5.692173 10 C s 169 -5.165589 7 C s 196 3.797216 8 C py 430 -3.722395 16 N s 43 -3.287343 2 N s 314 2.881454 12 N s 130 2.660280 5 C s 127 2.645879 5 C px 133 -2.340896 5 C pz Vector 381 Occ=0.000000D+00 E= 3.527285D+00 MO Center= 1.8D-01, -5.4D-02, -1.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.694720 5 C s 194 3.493913 8 C s 128 -3.238616 5 C py 430 -3.103363 16 N s 97 -2.746546 4 C s 99 -2.649059 4 C py 252 -2.547633 10 C s 98 1.994485 4 C px 169 -1.803687 7 C s 127 1.788082 5 C px Vector 382 Occ=0.000000D+00 E= 3.547960D+00 MO Center= 1.4D-01, 5.0D-01, -4.2D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 7.833763 9 C s 314 -4.859237 12 N s 97 -3.577605 4 C s 127 3.082174 5 C px 195 -3.069659 8 C px 430 -2.959832 16 N s 257 2.884656 10 C px 254 -2.404544 10 C py 165 2.287845 7 C s 169 2.290570 7 C s Vector 383 Occ=0.000000D+00 E= 3.556566D+00 MO Center= -8.0D-02, 1.3D-01, -1.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -3.589857 11 C s 97 3.274823 4 C s 98 2.761012 4 C px 426 2.703457 16 N s 127 -2.620308 5 C px 252 2.619768 10 C s 314 -2.565549 12 N s 194 2.316894 8 C s 397 2.268667 15 O s 430 -2.196666 16 N s Vector 384 Occ=0.000000D+00 E= 3.563824D+00 MO Center= 1.6D-01, 3.5D-02, -1.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.427939 7 C s 97 -4.762333 4 C s 169 4.349986 7 C s 43 3.070824 2 N s 129 2.676858 5 C pz 14 -2.300369 1 O s 168 2.225786 7 C pz 195 2.204017 8 C px 10 2.021876 1 O s 99 -1.974158 4 C py Vector 385 Occ=0.000000D+00 E= 3.583243D+00 MO Center= 1.1D-01, -3.5D-01, -1.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.505624 10 C s 126 -5.443228 5 C s 165 -4.584447 7 C s 281 -4.249865 11 C s 129 -3.176910 5 C pz 169 -3.173939 7 C s 194 3.187930 8 C s 14 -2.889945 1 O s 253 -2.664216 10 C px 283 -2.406965 11 C py Vector 386 Occ=0.000000D+00 E= 3.591495D+00 MO Center= -5.8D-01, -1.8D-01, -9.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 5.117063 7 C s 169 4.835653 7 C s 252 3.613359 10 C s 314 -3.353482 12 N s 39 3.175403 2 N s 97 -2.761420 4 C s 126 -2.742226 5 C s 99 2.648392 4 C py 283 -2.517696 11 C py 43 2.438731 2 N s Vector 387 Occ=0.000000D+00 E= 3.602331D+00 MO Center= 1.1D-01, 2.2D-01, -2.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.894747 5 C s 252 -2.711469 10 C s 397 2.333553 15 O s 225 -2.317361 9 C py 194 -2.084910 8 C s 98 1.707569 4 C px 253 1.657723 10 C px 196 1.646778 8 C py 147 -1.569459 6 H s 169 -1.510902 7 C s Vector 388 Occ=0.000000D+00 E= 3.614361D+00 MO Center= -5.3D-01, -1.5D-01, -9.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.872163 4 C s 165 -4.206079 7 C s 194 3.687886 8 C s 169 -2.937121 7 C s 430 -2.886902 16 N s 426 -2.726065 16 N s 129 -2.643519 5 C pz 126 -2.465976 5 C s 223 -2.199725 9 C s 195 -2.187524 8 C px Vector 389 Occ=0.000000D+00 E= 3.621628D+00 MO Center= -3.0D-02, -2.9D-01, -3.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 -3.153293 9 C s 127 2.976379 5 C px 254 2.619814 10 C py 194 -2.516490 8 C s 430 2.467661 16 N s 169 2.417412 7 C s 282 2.338115 11 C px 147 2.273196 6 H s 314 1.997415 12 N s 252 1.941148 10 C s Vector 390 Occ=0.000000D+00 E= 3.665022D+00 MO Center= -3.7D-01, -4.8D-02, -4.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.600924 10 C s 254 -3.114384 10 C py 283 -3.128081 11 C py 196 2.257471 8 C py 99 2.149612 4 C py 281 -2.148071 11 C s 282 -2.091914 11 C px 128 2.024476 5 C py 314 -1.961987 12 N s 257 1.831712 10 C px Vector 391 Occ=0.000000D+00 E= 3.678639D+00 MO Center= -9.7D-01, -2.0D-02, -1.5D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 127 3.572066 5 C px 430 3.009770 16 N s 166 -2.829095 7 C px 43 2.489207 2 N s 488 -2.443574 18 O s 515 2.162800 20 H s 484 1.831426 18 O s 72 -1.780520 3 O s 148 1.706485 6 H s 147 1.689140 6 H s Vector 392 Occ=0.000000D+00 E= 3.686177D+00 MO Center= -5.6D-01, -2.1D-01, -9.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 3.935967 5 C py 126 3.148056 5 C s 195 2.902099 8 C px 223 -2.469231 9 C s 281 2.282765 11 C s 484 -1.893829 18 O s 197 1.787131 8 C pz 430 -1.643796 16 N s 98 -1.621121 4 C px 196 1.628834 8 C py Vector 393 Occ=0.000000D+00 E= 3.703298D+00 MO Center= -4.8D-01, 1.4D-01, -5.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 5.175843 8 C px 98 -4.477100 4 C px 223 -3.642509 9 C s 281 3.447115 11 C s 224 3.416413 9 C px 194 3.354337 8 C s 282 -3.172433 11 C px 128 2.577754 5 C py 197 2.586723 8 C pz 97 -2.440068 4 C s Vector 394 Occ=0.000000D+00 E= 3.710941D+00 MO Center= -1.4D-01, -4.5D-01, -1.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.435023 9 C s 252 -6.273699 10 C s 194 -4.432704 8 C s 225 -3.305349 9 C py 253 3.085218 10 C px 397 3.092687 15 O s 97 2.918881 4 C s 196 2.847431 8 C py 126 2.634318 5 C s 267 -2.606175 10 C dxy Vector 395 Occ=0.000000D+00 E= 3.719873D+00 MO Center= -6.4D-01, 6.6D-02, -9.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 6.518174 5 C py 97 5.228616 4 C s 126 -3.527588 5 C s 99 3.505874 4 C py 194 -3.427210 8 C s 196 3.134344 8 C py 98 -3.086006 4 C px 430 2.937426 16 N s 283 -2.470391 11 C py 223 -2.239403 9 C s Vector 396 Occ=0.000000D+00 E= 3.747707D+00 MO Center= -4.0D-01, -3.7D-01, -4.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -5.444591 5 C s 97 5.292281 4 C s 99 2.917318 4 C py 535 -2.927571 22 H s 129 -2.348958 5 C pz 525 2.216838 21 H s 225 2.184922 9 C py 147 2.061209 6 H s 128 1.974474 5 C py 196 -1.962707 8 C py Vector 397 Occ=0.000000D+00 E= 3.770154D+00 MO Center= -2.5D-01, -2.3D-01, -5.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 6.487336 9 C s 194 -4.891774 8 C s 281 -3.972799 11 C s 126 3.534071 5 C s 252 -3.287273 10 C s 254 -3.070894 10 C py 97 2.569147 4 C s 225 -2.495154 9 C py 505 -2.125735 19 H s 183 2.095727 7 C dyz Vector 398 Occ=0.000000D+00 E= 3.781318D+00 MO Center= -4.8D-01, -2.0D-01, -2.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.514443 5 C s 252 -6.566057 10 C s 194 -6.018298 8 C s 223 4.548203 9 C s 225 -3.428922 9 C py 196 2.940291 8 C py 281 2.753622 11 C s 122 -2.486652 5 C s 97 -2.390691 4 C s 397 2.122075 15 O s Vector 399 Occ=0.000000D+00 E= 3.799275D+00 MO Center= -3.2D-01, 2.7D-01, -1.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 5.549498 8 C s 223 -5.454717 9 C s 169 5.403814 7 C s 126 -3.293987 5 C s 133 2.903760 5 C pz 225 2.377636 9 C py 98 -2.345596 4 C px 130 -2.227907 5 C s 253 -2.159376 10 C px 129 -2.033507 5 C pz Vector 400 Occ=0.000000D+00 E= 3.808527D+00 MO Center= -2.0D-01, 3.8D-01, -9.5D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.481286 5 C s 169 -7.706332 7 C s 97 -7.208190 4 C s 194 -6.826270 8 C s 130 3.978921 5 C s 397 -3.833320 15 O s 133 -3.669140 5 C pz 99 -2.935130 4 C py 426 2.721918 16 N s 200 -2.698952 8 C py Vector 401 Occ=0.000000D+00 E= 3.823497D+00 MO Center= -5.5D-01, 9.2D-02, -1.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.198777 7 C s 195 -2.864590 8 C px 426 -2.064388 16 N s 223 1.978502 9 C s 430 1.889819 16 N s 103 -1.868162 4 C py 97 1.856831 4 C s 201 1.837432 8 C pz 224 -1.836531 9 C px 488 -1.618912 18 O s Vector 402 Occ=0.000000D+00 E= 3.853319D+00 MO Center= 4.2D-01, 8.8D-01, 3.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 3.185727 9 C py 267 -2.640863 10 C dxy 97 2.474561 4 C s 397 -2.242999 15 O s 112 -1.953833 4 C dxy 196 -1.937935 8 C py 169 1.831574 7 C s 401 -1.834615 15 O s 287 1.622919 11 C py 426 1.618263 16 N s Vector 403 Occ=0.000000D+00 E= 3.865672D+00 MO Center= 3.5D-01, 9.7D-01, 2.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.046602 5 C s 252 -7.706974 10 C s 194 -7.485712 8 C s 97 -7.028900 4 C s 223 6.378757 9 C s 225 -6.235391 9 C py 281 5.838688 11 C s 169 -5.328357 7 C s 397 4.360855 15 O s 253 4.119478 10 C px Vector 404 Occ=0.000000D+00 E= 3.875950D+00 MO Center= -2.0D-01, -2.7D-02, -2.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 8.506578 9 C s 194 -8.209251 8 C s 126 7.835503 5 C s 97 -7.580886 4 C s 252 -6.763793 10 C s 169 -4.597159 7 C s 281 4.481541 11 C s 133 -3.004592 5 C pz 283 2.754091 11 C py 195 -2.533138 8 C px Vector 405 Occ=0.000000D+00 E= 3.889136D+00 MO Center= -4.9D-01, 5.6D-02, -5.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.639587 4 C s 126 -4.690250 5 C s 169 2.564549 7 C s 122 2.362849 5 C s 269 -2.215311 10 C dyy 145 2.191874 5 C dzz 238 -2.153553 9 C dxy 194 2.018776 8 C s 282 1.814632 11 C px 211 -1.627845 8 C dyy Vector 406 Occ=0.000000D+00 E= 3.913877D+00 MO Center= -9.7D-01, 6.4D-02, -1.8D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 223 4.669798 9 C s 194 -4.005984 8 C s 132 -2.657851 5 C py 281 -2.411861 11 C s 430 2.390518 16 N s 43 -2.367387 2 N s 126 2.268366 5 C s 195 -1.953834 8 C px 72 1.810025 3 O s 252 -1.736697 10 C s Vector 407 Occ=0.000000D+00 E= 3.918325D+00 MO Center= -4.6D-01, 1.6D-01, -9.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 6.288437 8 C s 126 -4.975622 5 C s 252 4.136148 10 C s 128 -3.838036 5 C py 223 -3.757520 9 C s 426 -2.697086 16 N s 281 -2.618461 11 C s 132 -2.353674 5 C py 296 2.356730 11 C dxy 144 -2.174443 5 C dyz Vector 408 Occ=0.000000D+00 E= 3.967633D+00 MO Center= -3.1D-01, -2.4D-01, -5.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 3.559970 9 C dxy 165 -3.067584 7 C s 252 -2.541674 10 C s 269 2.413245 10 C dyy 281 2.381888 11 C s 209 2.273871 8 C dxy 147 2.114213 6 H s 212 1.993413 8 C dyz 169 1.958374 7 C s 99 1.881303 4 C py Vector 409 Occ=0.000000D+00 E= 3.969794D+00 MO Center= -4.9D-01, 1.8D-02, -4.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.570622 11 C s 296 3.230698 11 C dxy 196 3.119012 8 C py 112 3.054521 4 C dxy 194 -2.985024 8 C s 169 -2.576441 7 C s 97 -2.546789 4 C s 225 -2.498202 9 C py 252 -2.416243 10 C s 427 -2.172400 16 N px Vector 410 Occ=0.000000D+00 E= 4.003011D+00 MO Center= 5.4D-01, -1.1D+00, 3.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 3.497458 7 C s 169 2.556327 7 C s 281 2.376125 11 C s 254 2.252083 10 C py 194 -2.213463 8 C s 130 -1.819726 5 C s 267 1.594775 10 C dxy 133 1.543017 5 C pz 97 -1.528083 4 C s 99 -1.491144 4 C py Vector 411 Occ=0.000000D+00 E= 4.028708D+00 MO Center= 4.2D-01, -4.1D-01, 1.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.010903 10 C s 238 -2.570505 9 C dxy 281 -2.417541 11 C s 254 -2.166042 10 C py 169 -1.983481 7 C s 241 -1.818158 9 C dyz 397 1.708834 15 O s 93 1.630107 4 C s 111 1.588291 4 C dxx 312 1.527096 12 N py Vector 412 Occ=0.000000D+00 E= 4.049207D+00 MO Center= -5.0D-01, -9.6D-02, -6.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 7.078672 11 C s 223 -4.675446 9 C s 97 -3.917971 4 C s 535 2.621271 22 H s 169 -2.536976 7 C s 98 -2.448305 4 C px 277 -2.347089 11 C s 254 2.278006 10 C py 296 2.077982 11 C dxy 298 -2.004041 11 C dyy Vector 413 Occ=0.000000D+00 E= 4.062319D+00 MO Center= -9.4D-01, -2.6D-01, -1.3D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 2.832906 8 C s 97 -2.455867 4 C s 254 -2.446622 10 C py 296 -2.116976 11 C dxy 128 2.037950 5 C py 224 2.013516 9 C px 93 1.926489 4 C s 195 1.912092 8 C px 535 -1.903131 22 H s 169 1.758898 7 C s Vector 414 Occ=0.000000D+00 E= 4.100542D+00 MO Center= -2.9D-01, -8.9D-04, -4.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.124770 5 C s 223 -5.876733 9 C s 195 4.556445 8 C px 194 4.338458 8 C s 224 4.280120 9 C px 277 -3.926412 11 C s 269 3.896038 10 C dyy 93 3.463243 4 C s 295 -3.426099 11 C dxx 248 3.312993 10 C s Vector 415 Occ=0.000000D+00 E= 4.131384D+00 MO Center= -1.8D-01, -3.1D-01, -3.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 8.640476 11 C s 223 7.567880 9 C s 252 -6.560681 10 C s 277 -4.506938 11 C s 535 3.790662 22 H s 298 -3.485042 11 C dyy 219 -3.128036 9 C s 97 -3.072135 4 C s 269 2.767138 10 C dyy 248 2.715591 10 C s Vector 416 Occ=0.000000D+00 E= 4.138802D+00 MO Center= -3.5D-01, 1.1D-01, -1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -5.628944 11 C s 126 5.268090 5 C s 252 4.454884 10 C s 223 -4.202382 9 C s 296 2.971356 11 C dxy 194 -2.414537 8 C s 535 2.358949 22 H s 97 2.347178 4 C s 209 2.274192 8 C dxy 122 -2.150139 5 C s Vector 417 Occ=0.000000D+00 E= 4.167224D+00 MO Center= -1.6D-01, -2.0D-01, -7.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.519935 11 C s 252 -2.729325 10 C s 426 -1.824981 16 N s 194 1.735723 8 C s 266 1.729705 10 C dxx 97 -1.647759 4 C s 209 1.460010 8 C dxy 208 -1.230530 8 C dxx 298 -1.200179 11 C dyy 283 1.155530 11 C py Vector 418 Occ=0.000000D+00 E= 4.183333D+00 MO Center= -8.3D-01, -1.4D-01, -1.3D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 4.486703 10 C s 97 3.962359 4 C s 126 -3.942368 5 C s 535 3.057861 22 H s 296 2.837458 11 C dxy 196 -2.429059 8 C py 165 -2.326701 7 C s 128 -1.958583 5 C py 197 -1.798473 8 C pz 298 -1.739217 11 C dyy Vector 419 Occ=0.000000D+00 E= 4.189915D+00 MO Center= -1.0D+00, 1.1D-01, -1.8D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 3.597609 7 C s 127 -2.609082 5 C px 535 2.386260 22 H s 430 2.240083 16 N s 298 -2.094122 11 C dyy 131 -2.021434 5 C px 130 -1.979419 5 C s 194 -1.925346 8 C s 147 -1.860770 6 H s 190 1.855297 8 C s Vector 420 Occ=0.000000D+00 E= 4.201125D+00 MO Center= -4.7D-01, -2.6D-02, -1.4D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 2.999075 10 C s 194 -2.308581 8 C s 209 -1.839407 8 C dxy 535 1.582533 22 H s 196 1.527710 8 C py 167 -1.513562 7 C py 397 1.368690 15 O s 169 1.360557 7 C s 128 1.351572 5 C py 248 -1.317719 10 C s Vector 421 Occ=0.000000D+00 E= 4.229361D+00 MO Center= -1.0D-01, -2.5D-01, -2.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -4.905611 11 C s 97 4.673681 4 C s 223 4.646505 9 C s 252 -3.437189 10 C s 194 -3.282916 8 C s 248 1.949338 10 C s 426 1.865883 16 N s 282 1.817338 11 C px 98 1.785516 4 C px 401 -1.653315 15 O s Vector 422 Occ=0.000000D+00 E= 4.248704D+00 MO Center= -6.8D-01, -9.8D-02, -4.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 10.099474 10 C s 281 -7.625770 11 C s 194 7.200618 8 C s 223 -7.098901 9 C s 126 -6.992860 5 C s 97 6.574918 4 C s 99 3.395525 4 C py 225 3.330091 9 C py 196 -3.311300 8 C py 283 -3.160618 11 C py Vector 423 Occ=0.000000D+00 E= 4.266658D+00 MO Center= 4.1D-01, 1.0D+00, 1.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 546 4.449117 23 H s 401 -3.446715 15 O s 254 -2.754136 10 C py 224 2.662527 9 C px 252 -2.203495 10 C s 223 2.164157 9 C s 459 -2.132127 17 O s 397 -1.852038 15 O s 343 -1.694969 13 O s 128 1.665703 5 C py Vector 424 Occ=0.000000D+00 E= 4.281805D+00 MO Center= -2.8D-01, 5.9D-01, 1.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 3.136163 10 C s 194 -2.845203 8 C s 128 1.824135 5 C py 238 -1.745173 9 C dxy 169 1.651459 7 C s 240 -1.595510 9 C dyy 546 -1.592048 23 H s 459 1.566197 17 O s 266 1.549995 10 C dxx 224 -1.511037 9 C px Vector 425 Occ=0.000000D+00 E= 4.325799D+00 MO Center= -5.7D-01, 3.3D-01, -7.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.815247 4 C s 126 -8.412727 5 C s 281 -5.336916 11 C s 252 4.527897 10 C s 194 4.284183 8 C s 99 3.951838 4 C py 165 -3.728716 7 C s 223 -3.557683 9 C s 127 -3.537062 5 C px 169 -2.788148 7 C s Vector 426 Occ=0.000000D+00 E= 4.337857D+00 MO Center= -2.4D-01, 8.1D-01, -5.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.931749 5 C s 223 -3.939868 9 C s 252 2.935281 10 C s 269 2.882817 10 C dyy 194 2.618155 8 C s 296 -2.572888 11 C dxy 281 -2.387097 11 C s 122 -2.278533 5 C s 237 -2.103451 9 C dxx 143 -1.972747 5 C dyy Vector 427 Occ=0.000000D+00 E= 4.346982D+00 MO Center= -1.1D+00, 3.6D-01, -5.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.193841 8 C s 128 -5.362787 5 C py 223 -5.111045 9 C s 97 -4.043177 4 C s 196 -3.703370 8 C py 225 3.009959 9 C py 238 -2.513064 9 C dxy 99 -2.427057 4 C py 488 2.362102 18 O s 431 2.336098 16 N px Vector 428 Occ=0.000000D+00 E= 4.412129D+00 MO Center= -1.3D+00, 3.9D-01, -4.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 13.784346 5 C s 97 -6.873125 4 C s 194 -6.206601 8 C s 252 -5.506580 10 C s 196 5.004043 8 C py 129 4.565361 5 C pz 223 4.586556 9 C s 127 3.595311 5 C px 99 -3.426478 4 C py 122 -3.322617 5 C s Vector 429 Occ=0.000000D+00 E= 4.445556D+00 MO Center= -5.1D-01, -2.2D-01, -1.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 -4.799373 8 C s 126 4.424154 5 C s 224 -3.747640 9 C px 98 3.425596 4 C px 223 3.347714 9 C s 254 3.327481 10 C py 128 -3.198817 5 C py 238 3.140050 9 C dxy 99 -2.616202 4 C py 282 2.629020 11 C px Vector 430 Occ=0.000000D+00 E= 4.462094D+00 MO Center= 1.2D+00, -3.7D-01, 4.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 -4.021752 9 C py 126 3.863165 5 C s 254 -3.466777 10 C py 224 3.422177 9 C px 196 3.290291 8 C py 281 -3.046351 11 C s 267 2.955312 10 C dxy 316 -2.791963 12 N py 372 -2.208251 14 O s 343 2.168305 13 O s Vector 431 Occ=0.000000D+00 E= 4.499222D+00 MO Center= -3.5D-02, -1.4D-01, -8.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.084681 4 C s 252 -3.964713 10 C s 254 2.955364 10 C py 282 2.828946 11 C px 126 2.734794 5 C s 238 2.662629 9 C dxy 283 2.464163 11 C py 98 2.345368 4 C px 269 2.322984 10 C dyy 248 2.172978 10 C s Vector 432 Occ=0.000000D+00 E= 4.532136D+00 MO Center= 1.9D-01, -6.3D-01, 7.4D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 5.077174 11 C px 254 4.822269 10 C py 223 -4.139060 9 C s 97 3.701220 4 C s 112 3.235147 4 C dxy 98 2.957115 4 C px 238 -2.756551 9 C dxy 283 2.751362 11 C py 99 -2.548725 4 C py 397 2.519593 15 O s Vector 433 Occ=0.000000D+00 E= 4.597959D+00 MO Center= -2.2D-01, -7.0D-02, -2.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.667612 5 C s 281 7.708102 11 C s 194 -5.751892 8 C s 296 -5.169437 11 C dxy 252 -4.947700 10 C s 97 -4.698450 4 C s 209 3.252091 8 C dxy 122 -3.092869 5 C s 269 3.032545 10 C dyy 397 3.046600 15 O s Vector 434 Occ=0.000000D+00 E= 4.701805D+00 MO Center= -9.5D-01, -7.7D-01, -8.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.647500 5 C s 194 -3.096229 8 C s 122 -2.816471 5 C s 97 -2.749512 4 C s 238 2.371783 9 C dxy 269 2.369788 10 C dyy 223 2.344336 9 C s 277 -2.261205 11 C s 169 2.237390 7 C s 209 2.182862 8 C dxy Vector 435 Occ=0.000000D+00 E= 4.724459D+00 MO Center= 8.2D-01, -1.1D-01, -8.6D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.897156 5 C s 535 3.636767 22 H s 266 2.972195 10 C dxx 298 -2.692445 11 C dyy 281 -2.551183 11 C s 248 2.404975 10 C s 296 2.273083 11 C dxy 430 2.080253 16 N s 277 -1.867466 11 C s 314 1.864518 12 N s Vector 436 Occ=0.000000D+00 E= 4.756629D+00 MO Center= -1.2D+00, 2.9D-01, -2.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.169982 16 N s 126 -2.542943 5 C s 97 1.942475 4 C s 296 1.924868 11 C dxy 39 -1.901290 2 N s 114 1.797405 4 C dyy 211 -1.795254 8 C dyy 535 1.798263 22 H s 112 1.771859 4 C dxy 190 -1.726010 8 C s Vector 437 Occ=0.000000D+00 E= 4.812085D+00 MO Center= 5.5D-01, -1.4D-01, 6.4D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 4.208307 12 N s 426 -3.416105 16 N s 39 -2.090647 2 N s 112 1.882195 4 C dxy 296 1.877930 11 C dxy 97 1.826775 4 C s 281 -1.798718 11 C s 269 -1.769890 10 C dyy 194 1.729891 8 C s 196 1.687078 8 C py Vector 438 Occ=0.000000D+00 E= 4.843218D+00 MO Center= 1.6D+00, -8.5D-02, 6.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 1.666864 8 C px 322 1.569621 12 N dyz 328 -1.529736 12 N dyz 97 1.495348 4 C s 224 1.370376 9 C px 223 -1.338450 9 C s 426 1.184380 16 N s 281 -1.175339 11 C s 310 1.133739 12 N s 253 -1.107703 10 C px Vector 439 Occ=0.000000D+00 E= 4.859771D+00 MO Center= 1.3D+00, -6.4D-01, 4.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.300331 5 C s 281 -2.211781 11 C s 254 -1.399704 10 C py 320 1.298068 12 N dxz 326 -1.114492 12 N dxz 223 1.095774 9 C s 98 0.935240 4 C px 196 0.891842 8 C py 224 0.760579 9 C px 225 -0.753547 9 C py Vector 440 Occ=0.000000D+00 E= 4.872313D+00 MO Center= 2.9D-01, -1.4D+00, 8.1D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.997452 7 C s 281 -1.325949 11 C s 130 -1.193456 5 C s 194 1.002042 8 C s 49 0.942553 2 N dxz 223 0.933120 9 C s 320 0.910633 12 N dxz 55 -0.899275 2 N dxz 326 -0.878797 12 N dxz 115 -0.854190 4 C dyz Vector 441 Occ=0.000000D+00 E= 4.892612D+00 MO Center= -5.8D-01, 1.2D+00, 8.4D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.852899 5 C s 196 1.286708 8 C py 310 1.255404 12 N s 252 -1.193866 10 C s 39 1.145425 2 N s 426 -1.148074 16 N s 436 -1.135231 16 N dxz 98 1.117671 4 C px 223 -1.100787 9 C s 442 1.063557 16 N dxz Vector 442 Occ=0.000000D+00 E= 4.893008D+00 MO Center= -1.0D+00, -2.1D+00, -4.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.581823 2 N dyz 57 -1.457362 2 N dyz 97 -1.227348 4 C s 194 -0.928143 8 C s 281 0.901198 11 C s 113 -0.881238 4 C dxz 525 -0.813488 21 H s 54 0.799952 2 N dxy 131 0.775565 5 C px 48 -0.720971 2 N dxy Vector 443 Occ=0.000000D+00 E= 4.917879D+00 MO Center= -1.4D+00, 1.8D+00, -9.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 438 1.502267 16 N dyz 444 -1.386154 16 N dyz 194 1.321109 8 C s 128 1.108032 5 C py 126 -0.841207 5 C s 210 0.800562 8 C dxz 132 -0.770290 5 C py 441 0.772387 16 N dxy 505 0.742628 19 H s 208 -0.719648 8 C dxx Vector 444 Occ=0.000000D+00 E= 5.003854D+00 MO Center= 7.3D-01, -8.1D-01, 3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -2.162410 11 C s 112 2.134744 4 C dxy 430 2.034309 16 N s 296 1.914178 11 C dxy 343 1.843902 13 O s 39 1.672296 2 N s 316 -1.483291 12 N py 126 -1.394223 5 C s 314 -1.329054 12 N s 535 1.286889 22 H s Vector 445 Occ=0.000000D+00 E= 5.011342D+00 MO Center= 2.1D-01, -5.8D-01, 3.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.401812 5 C s 281 2.007572 11 C s 112 -1.849044 4 C dxy 296 -1.804564 11 C dxy 39 -1.342197 2 N s 14 1.241108 1 O s 287 -1.190592 11 C py 535 -1.190215 22 H s 343 -1.145330 13 O s 122 -1.111483 5 C s Vector 446 Occ=0.000000D+00 E= 5.013548D+00 MO Center= 1.3D+00, 6.9D-01, 8.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 367 -0.984684 14 O pz 133 0.911397 5 C pz 454 0.863997 17 O pz 126 0.807650 5 C s 363 0.805258 14 O pz 104 -0.755741 4 C pz 257 0.724606 10 C px 132 -0.720957 5 C py 450 -0.697683 17 O pz 371 0.690808 14 O pz Vector 447 Occ=0.000000D+00 E= 5.018706D+00 MO Center= 1.6D+00, -4.1D-01, 5.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 1.207838 17 O s 126 1.175244 5 C s 338 1.093558 13 O pz 430 -1.020520 16 N s 257 0.943191 10 C px 287 -0.882016 11 C py 334 -0.883861 13 O pz 44 -0.845871 2 N px 72 -0.820663 3 O s 426 -0.819494 16 N s Vector 448 Occ=0.000000D+00 E= 5.025797D+00 MO Center= 1.4D+00, -7.6D-01, 6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.999704 2 N s 223 0.998348 9 C s 194 0.976693 8 C s 367 0.900459 14 O pz 254 -0.880968 10 C py 317 -0.840635 12 N pz 72 -0.784910 3 O s 131 -0.786199 5 C px 200 0.777998 8 C py 9 0.748577 1 O pz Vector 449 Occ=0.000000D+00 E= 5.036489D+00 MO Center= -1.7D+00, -1.1D+00, -7.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -1.350511 2 N s 14 1.279400 1 O s 44 -1.161762 2 N px 67 -1.080676 3 O pz 128 -0.986220 5 C py 459 -0.977907 17 O s 103 -0.973003 4 C py 431 0.971664 16 N px 39 -0.953975 2 N s 104 -0.928134 4 C pz Vector 450 Occ=0.000000D+00 E= 5.042723D+00 MO Center= 2.8D-01, 3.3D-01, 2.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.214184 2 N s 296 2.769326 11 C dxy 112 2.495003 4 C dxy 97 -1.746548 4 C s 314 1.676175 12 N s 128 -1.641513 5 C py 250 1.597682 10 C py 169 1.561620 7 C s 267 -1.442242 10 C dxy 98 1.398428 4 C px Vector 451 Occ=0.000000D+00 E= 5.053092D+00 MO Center= -2.3D+00, 6.0D-01, -6.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.536548 7 C s 483 1.075848 18 O pz 430 0.897446 16 N s 223 0.890839 9 C s 72 -0.854038 3 O s 479 -0.855534 18 O pz 46 -0.815819 2 N pz 200 -0.796680 8 C py 165 -0.782295 7 C s 432 0.775861 16 N py Vector 452 Occ=0.000000D+00 E= 5.059168D+00 MO Center= 6.5D-01, 4.7D-01, 3.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 3.157255 16 N s 223 -2.725104 9 C s 238 -2.539756 9 C dxy 126 -2.359773 5 C s 252 2.110515 10 C s 195 2.020915 8 C px 250 -2.003171 10 C py 267 1.997824 10 C dxy 169 1.754048 7 C s 128 1.656103 5 C py Vector 453 Occ=0.000000D+00 E= 5.071664D+00 MO Center= 2.0D-01, 8.6D-02, 1.6D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 2.327471 13 O s 296 -2.159613 11 C dxy 316 -2.152169 12 N py 223 2.039735 9 C s 238 2.028623 9 C dxy 112 -1.631579 4 C dxy 269 1.541225 10 C dyy 209 1.494299 8 C dxy 426 -1.313512 16 N s 372 -1.244805 14 O s Vector 454 Occ=0.000000D+00 E= 5.081353D+00 MO Center= -8.3D-01, -7.5D-01, -3.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 3.044501 5 C s 72 2.674664 3 O s 44 2.212007 2 N px 43 -1.974306 2 N s 431 1.376677 16 N px 343 1.340283 13 O s 54 1.308984 2 N dxy 122 -1.289391 5 C s 228 1.225505 9 C px 102 -1.182286 4 C px Vector 455 Occ=0.000000D+00 E= 5.096455D+00 MO Center= -3.8D-01, 1.4D-01, -1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 4.816810 16 N s 126 -3.567361 5 C s 169 2.910886 7 C s 343 2.532662 13 O s 257 2.401367 10 C px 199 2.243362 8 C px 316 -2.246866 12 N py 130 -2.169181 5 C s 102 2.120238 4 C px 287 -2.092080 11 C py Vector 456 Occ=0.000000D+00 E= 5.112666D+00 MO Center= -8.1D-01, 1.8D-01, -6.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 4.084917 16 N s 72 4.054860 3 O s 488 -4.006826 18 O s 132 -3.763230 5 C py 43 -3.372665 2 N s 44 3.241048 2 N px 431 -2.780982 16 N px 343 -2.442639 13 O s 286 2.419933 11 C px 102 -2.228382 4 C px Vector 457 Occ=0.000000D+00 E= 5.116045D+00 MO Center= -5.4D-01, -1.0D+00, -1.1D+00, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.503941 2 N s 169 3.619665 7 C s 130 -2.489190 5 C s 39 -2.246480 2 N s 102 2.037938 4 C px 430 2.042027 16 N s 535 1.966039 22 H s 14 -1.899782 1 O s 296 1.737212 11 C dxy 133 1.693544 5 C pz Vector 458 Occ=0.000000D+00 E= 5.129711D+00 MO Center= 1.6D+00, -9.0D-01, 6.8D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 372 -4.369365 14 O s 14 4.013343 1 O s 314 3.765393 12 N s 430 -3.709812 16 N s 316 -3.494677 12 N py 43 -3.262638 2 N s 286 -2.782503 11 C px 44 -2.558623 2 N px 459 2.375668 17 O s 45 2.209663 2 N py Vector 459 Occ=0.000000D+00 E= 5.148608D+00 MO Center= -1.2D-01, 1.9D+00, 3.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 4.007880 17 O s 194 3.460495 8 C s 224 2.721173 9 C px 314 -2.359337 12 N s 195 2.341587 8 C px 432 -2.277110 16 N py 372 2.089571 14 O s 431 -1.997060 16 N px 126 -1.915853 5 C s 228 -1.815622 9 C px Vector 460 Occ=0.000000D+00 E= 5.164983D+00 MO Center= -1.7D+00, 9.1D-01, -1.3D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -3.658746 18 O s 430 3.561362 16 N s 43 -2.637669 2 N s 431 -2.617561 16 N px 126 1.639869 5 C s 132 -1.560320 5 C py 72 1.546065 3 O s 199 1.424138 8 C px 131 1.275278 5 C px 223 -1.164501 9 C s Vector 461 Occ=0.000000D+00 E= 5.179911D+00 MO Center= -1.3D+00, -1.0D+00, -1.1D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.421530 2 N s 126 3.761828 5 C s 72 -3.120451 3 O s 223 -2.512633 9 C s 44 -1.992039 2 N px 296 1.756035 11 C dxy 102 1.733099 4 C px 310 1.740086 12 N s 426 1.710674 16 N s 195 1.695267 8 C px Vector 462 Occ=0.000000D+00 E= 5.253233D+00 MO Center= 4.3D-01, -6.8D-01, 1.9D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.231380 5 C s 310 -6.018876 12 N s 39 -5.425122 2 N s 281 4.131513 11 C s 223 3.552421 9 C s 426 -3.512081 16 N s 122 -3.206378 5 C s 269 2.862958 10 C dyy 277 -2.653860 11 C s 248 2.311477 10 C s Vector 463 Occ=0.000000D+00 E= 5.395900D+00 MO Center= -5.9D-01, -7.4D-01, -1.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 8.989380 2 N s 426 -7.254970 16 N s 223 5.890359 9 C s 310 -4.668288 12 N s 225 -3.874616 9 C py 99 3.778592 4 C py 196 3.546941 8 C py 253 2.846259 10 C px 254 -2.698374 10 C py 43 -2.441449 2 N s Vector 464 Occ=0.000000D+00 E= 5.411935D+00 MO Center= 3.7D-01, 8.1D-01, 3.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 -8.909822 16 N s 310 8.252858 12 N s 253 -4.262922 10 C px 281 -4.029083 11 C s 194 3.457698 8 C s 196 2.835514 8 C py 224 2.595993 9 C px 39 -2.524077 2 N s 97 2.338199 4 C s 248 -2.282761 10 C s Vector 465 Occ=0.000000D+00 E= 5.459085D+00 MO Center= 7.0D-01, -3.7D-01, 3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 2.998745 7 C s 252 2.762628 10 C s 253 -2.621764 10 C px 126 -2.216298 5 C s 281 -2.164326 11 C s 223 -2.125374 9 C s 97 2.096791 4 C s 225 1.990647 9 C py 311 -1.965819 12 N px 196 -1.813043 8 C py Vector 466 Occ=0.000000D+00 E= 5.471416D+00 MO Center= 3.0D-01, -7.1D-02, 2.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 2.551284 12 N dxy 267 2.519856 10 C dxy 223 -1.917077 9 C s 112 -1.534092 4 C dxy 128 1.464324 5 C py 54 -1.439917 2 N dxy 310 1.444492 12 N s 253 -1.204878 10 C px 209 -1.141394 8 C dxy 126 1.118654 5 C s Vector 467 Occ=0.000000D+00 E= 5.528375D+00 MO Center= -1.4D+00, 9.9D-01, -1.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 441 2.850382 16 N dxy 430 -2.523710 16 N s 196 2.463790 8 C py 428 2.341444 16 N py 195 -2.277536 8 C px 281 -2.262943 11 C s 209 -2.009983 8 C dxy 54 1.957614 2 N dxy 223 1.917298 9 C s 99 1.735761 4 C py Vector 468 Occ=0.000000D+00 E= 5.538576D+00 MO Center= 8.0D-01, -1.3D+00, 3.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.443223 10 C px 223 2.356841 9 C s 112 -2.090058 4 C dxy 311 1.945864 12 N px 252 -1.698154 10 C s 54 1.625386 2 N dxy 41 1.614266 2 N py 99 1.569784 4 C py 249 1.435582 10 C px 324 -1.410356 12 N dxx Vector 469 Occ=0.000000D+00 E= 5.656757D+00 MO Center= 5.0D-02, 1.3D+00, 3.0D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.902870 5 C s 267 4.066619 10 C dxy 209 3.213243 8 C dxy 325 3.147318 12 N dxy 225 -2.872102 9 C py 97 -2.710553 4 C s 238 2.685173 9 C dxy 122 -2.266765 5 C s 196 2.200237 8 C py 212 2.195487 8 C dyz Vector 470 Occ=0.000000D+00 E= 5.675628D+00 MO Center= -1.7D-01, -1.4D+00, -2.4D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.313931 5 C s 112 -4.423443 4 C dxy 296 -3.670471 11 C dxy 267 -3.371885 10 C dxy 194 -2.913159 8 C s 122 -2.742740 5 C s 325 -2.592683 12 N dxy 277 2.242938 11 C s 115 -2.126965 4 C dyz 281 -1.957744 11 C s Vector 471 Occ=0.000000D+00 E= 5.868374D+00 MO Center= 8.4D-01, 2.2D+00, 7.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 4.194449 9 C py 252 4.142780 10 C s 196 -3.535139 8 C py 426 2.597801 16 N s 223 -2.428112 9 C s 401 -2.321348 15 O s 126 -2.297635 5 C s 253 -2.138622 10 C px 546 2.107504 23 H s 254 1.970305 10 C py Vector 472 Occ=0.000000D+00 E= 6.117329D+00 MO Center= -1.7D-01, 2.2D+00, 4.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 3.394002 8 C s 223 -1.893659 9 C s 252 1.846921 10 C s 224 1.829580 9 C px 238 -1.766763 9 C dxy 426 1.654978 16 N s 195 1.511179 8 C px 196 -1.407945 8 C py 221 -1.366254 9 C py 395 -1.355227 15 O py Vector 473 Occ=0.000000D+00 E= 6.217544D+00 MO Center= -3.2D-01, 1.7D+00, 3.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 2.707883 8 C dxy 238 2.143595 9 C dxy 252 -2.138237 10 C s 430 -1.923146 16 N s 441 -1.569293 16 N dxy 281 1.533370 11 C s 210 1.480482 8 C dxz 223 1.399641 9 C s 424 -1.390651 16 N py 395 1.297952 15 O py Vector 474 Occ=0.000000D+00 E= 6.249608D+00 MO Center= 2.7D-01, -1.2D+00, 1.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 2.521800 9 C dxy 269 2.495109 10 C dyy 126 2.224749 5 C s 194 -2.198085 8 C s 223 2.192406 9 C s 112 -2.058235 4 C dxy 39 1.866336 2 N s 209 1.830439 8 C dxy 277 -1.802632 11 C s 122 -1.743543 5 C s Vector 475 Occ=0.000000D+00 E= 6.267252D+00 MO Center= 1.4D+00, -1.2D+00, 4.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 269 1.998830 10 C dyy 327 -1.833529 12 N dyy 126 1.748775 5 C s 43 1.482346 2 N s 97 -1.471484 4 C s 314 -1.330953 12 N s 307 -1.291681 12 N px 310 1.274401 12 N s 366 1.168517 14 O py 278 -1.122740 11 C px Vector 476 Occ=0.000000D+00 E= 6.355079D+00 MO Center= -1.6D+00, 1.7D+00, -1.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 423 1.800756 16 N px 481 1.691068 18 O px 488 1.389548 18 O s 440 -1.332447 16 N dxx 498 1.297277 18 O dxx 459 -1.118754 17 O s 196 -0.957184 8 C py 500 0.931765 18 O dxz 223 0.922169 9 C s 427 0.899630 16 N px Vector 477 Occ=0.000000D+00 E= 6.379768D+00 MO Center= 4.2D-01, -8.9D-01, 2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 308 1.482928 12 N py 325 1.433809 12 N dxy 254 -1.361052 10 C py 36 1.259429 2 N px 98 -1.222402 4 C px 282 -1.013692 11 C px 337 1.011769 13 O py 126 -0.976972 5 C s 223 0.963928 9 C s 14 -0.946655 1 O s Vector 478 Occ=0.000000D+00 E= 6.392739D+00 MO Center= 1.1D+00, -1.5D+00, 3.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.810083 11 C s 308 -1.740986 12 N py 325 -1.715419 12 N dxy 254 1.595495 10 C py 126 -1.570902 5 C s 98 -1.349413 4 C px 36 1.287451 2 N px 312 -1.115323 12 N py 277 1.084626 11 C s 337 -1.059046 13 O py Vector 479 Occ=0.000000D+00 E= 6.729766D+00 MO Center= 6.5D-02, -2.9D+00, 8.5D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.041920 1 O dxz 22 0.748978 1 O dyz 223 0.520992 9 C s 378 0.523058 14 O dxz 18 -0.511141 1 O dxx 26 -0.507130 1 O dxz 252 -0.479515 10 C s 126 0.476366 5 C s 23 0.447843 1 O dzz 80 -0.448177 3 O dyz Vector 480 Occ=0.000000D+00 E= 6.731526D+00 MO Center= 2.4D+00, -1.3D+00, 8.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 1.033096 14 O dxz 380 0.831723 14 O dyz 310 0.740983 12 N s 351 0.658056 13 O dyz 97 0.615577 4 C s 314 0.554783 12 N s 20 -0.536471 1 O dxz 384 -0.510470 14 O dxz 169 0.487451 7 C s 349 -0.466189 13 O dxz Vector 481 Occ=0.000000D+00 E= 6.750149D+00 MO Center= -5.0D-01, 2.8D+00, 4.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 465 1.169744 17 O dxz 407 0.674312 15 O dxz 169 -0.637363 7 C s 126 0.628094 5 C s 281 0.602390 11 C s 471 -0.584372 17 O dxz 467 -0.571239 17 O dyz 409 -0.509176 15 O dyz 463 -0.442685 17 O dxx 496 0.389993 18 O dyz Vector 482 Occ=0.000000D+00 E= 6.761583D+00 MO Center= 2.8D+00, 3.1D-01, 9.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 1.283693 13 O dxz 281 1.239645 11 C s 546 -0.906905 23 H s 378 0.749300 14 O dxz 351 -0.726243 13 O dyz 401 0.712280 15 O s 314 -0.699612 12 N s 194 0.659540 8 C s 223 -0.650394 9 C s 254 0.652544 10 C py Vector 483 Occ=0.000000D+00 E= 6.767200D+00 MO Center= -1.7D+00, -2.3D+00, -6.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.504400 3 O dyz 281 1.137320 11 C s 86 -0.773324 3 O dyz 128 0.642255 5 C py 252 -0.624402 10 C s 77 -0.606300 3 O dxy 22 0.590948 1 O dyz 169 0.592574 7 C s 98 -0.561052 4 C px 194 -0.545852 8 C s Vector 484 Occ=0.000000D+00 E= 6.777887D+00 MO Center= -2.3D+00, 1.9D+00, -3.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 169 1.300067 7 C s 496 -1.253536 18 O dyz 223 1.044809 9 C s 252 -0.926997 10 C s 97 -0.813772 4 C s 130 -0.750756 5 C s 148 0.678791 6 H s 131 0.646503 5 C px 502 0.647043 18 O dyz 281 0.620469 11 C s Vector 485 Occ=0.000000D+00 E= 6.830906D+00 MO Center= 2.7D+00, 3.3D-02, 8.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 2.349621 12 N s 126 -1.841787 5 C s 252 -1.168203 10 C s 43 0.997393 2 N s 257 -0.992224 10 C px 253 -0.925382 10 C px 535 -0.866687 22 H s 296 -0.776514 11 C dxy 310 0.779167 12 N s 348 0.760018 13 O dxy Vector 486 Occ=0.000000D+00 E= 6.842120D+00 MO Center= -8.8D-02, -3.0D+00, 5.4D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 2.535520 2 N s 281 2.217139 11 C s 253 1.485390 10 C px 252 -1.394816 10 C s 194 -1.352475 8 C s 126 -1.272409 5 C s 97 -1.232186 4 C s 169 1.036250 7 C s 254 0.967527 10 C py 99 0.961050 4 C py Vector 487 Occ=0.000000D+00 E= 6.868530D+00 MO Center= 2.5D+00, -7.8D-01, 8.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.029384 11 C s 223 -2.502297 9 C s 254 1.686657 10 C py 97 -1.675473 4 C s 312 -1.570380 12 N py 128 1.404661 5 C py 43 1.299831 2 N s 98 -1.288253 4 C px 339 1.097478 13 O s 195 1.072441 8 C px Vector 488 Occ=0.000000D+00 E= 6.899652D+00 MO Center= -2.1D+00, 1.8D+00, -2.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 2.433711 7 C s 223 -2.313020 9 C s 430 2.284953 16 N s 169 1.881599 7 C s 195 1.710451 8 C px 98 1.603679 4 C px 99 -1.371263 4 C py 129 1.364031 5 C pz 281 -1.303045 11 C s 199 1.216736 8 C px Vector 489 Occ=0.000000D+00 E= 6.910019D+00 MO Center= -1.0D+00, -1.7D+00, -3.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 3.620998 11 C s 196 -1.862664 8 C py 254 1.779622 10 C py 98 -1.703691 4 C px 194 1.605229 8 C s 128 -1.525086 5 C py 165 -1.478199 7 C s 169 -1.225100 7 C s 129 -1.166810 5 C pz 41 -1.117653 2 N py Vector 490 Occ=0.000000D+00 E= 6.917787D+00 MO Center= -1.3D+00, 2.0D+00, 7.1D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.844851 5 C py 169 -1.733585 7 C s 223 1.578876 9 C s 430 -1.366019 16 N s 99 1.253774 4 C py 165 -1.095846 7 C s 98 -1.041836 4 C px 194 -1.029996 8 C s 130 0.992103 5 C s 496 0.992984 18 O dyz Vector 491 Occ=0.000000D+00 E= 6.922120D+00 MO Center= 1.8D+00, -5.2D-01, 6.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.664298 5 C py 281 -1.373060 11 C s 254 -1.312415 10 C py 196 1.290053 8 C py 223 1.097588 9 C s 225 -1.081762 9 C py 194 -1.069342 8 C s 97 1.002503 4 C s 380 -1.002905 14 O dyz 99 0.759013 4 C py Vector 492 Occ=0.000000D+00 E= 6.924599D+00 MO Center= -8.8D-01, -2.7D+00, -3.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 1.209426 5 C py 22 -1.045537 1 O dyz 169 0.815406 7 C s 196 0.815338 8 C py 28 0.710337 1 O dyz 78 0.677229 3 O dxz 194 -0.621749 8 C s 195 0.622507 8 C px 81 0.599727 3 O dzz 80 0.585214 3 O dyz Vector 493 Occ=0.000000D+00 E= 6.950859D+00 MO Center= -1.2D+00, 2.3D+00, 9.6D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 494 -0.907306 18 O dxz 467 0.893208 17 O dyz 169 0.704634 7 C s 500 0.596105 18 O dxz 473 -0.588024 17 O dyz 409 -0.550317 15 O dyz 197 0.539407 8 C pz 165 0.523240 7 C s 429 -0.502940 16 N pz 254 -0.486680 10 C py Vector 494 Occ=0.000000D+00 E= 6.957749D+00 MO Center= -4.2D-01, -2.3D+00, -1.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -1.161508 11 C s 223 1.105298 9 C s 169 0.978645 7 C s 254 -0.921575 10 C py 78 -0.911067 3 O dxz 22 -0.775418 1 O dyz 84 0.606912 3 O dxz 20 0.602968 1 O dxz 133 0.592022 5 C pz 165 0.567686 7 C s Vector 495 Occ=0.000000D+00 E= 6.968073D+00 MO Center= 2.1D+00, -4.2D-01, 7.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 254 2.072076 10 C py 281 1.964312 11 C s 223 -1.605978 9 C s 351 1.072379 13 O dyz 380 -1.054763 14 O dyz 224 -0.917071 9 C px 225 0.879359 9 C py 97 -0.862520 4 C s 283 0.798689 11 C py 357 -0.735311 13 O dyz Vector 496 Occ=0.000000D+00 E= 6.978505D+00 MO Center= 8.9D-01, 2.1D+00, 8.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.649495 11 C s 409 -1.134001 15 O dyz 126 -1.011597 5 C s 169 -0.956876 7 C s 415 0.815728 15 O dyz 406 0.766484 15 O dxy 43 -0.731508 2 N s 410 -0.685804 15 O dzz 130 0.674900 5 C s 133 -0.624645 5 C pz Vector 497 Occ=0.000000D+00 E= 6.988405D+00 MO Center= -1.8D-01, 2.4D+00, 5.0D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 1.011449 15 O dxz 465 -0.745710 17 O dxz 409 -0.710554 15 O dyz 413 -0.694529 15 O dxz 494 0.638465 18 O dxz 500 -0.493480 18 O dxz 415 0.481986 15 O dyz 471 0.473908 17 O dxz 223 0.445258 9 C s 467 0.430408 17 O dyz Vector 498 Occ=0.000000D+00 E= 7.046063D+00 MO Center= 2.3D+00, -6.9D-01, 7.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 312 0.924961 12 N py 97 -0.808563 4 C s 128 0.793052 5 C py 350 -0.679478 13 O dyy 195 0.670782 8 C px 379 0.614752 14 O dyy 254 -0.604017 10 C py 98 -0.579535 4 C px 224 0.574424 9 C px 77 -0.537353 3 O dxy Vector 499 Occ=0.000000D+00 E= 7.058305D+00 MO Center= -4.8D-01, -2.5D+00, -1.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 1.791172 11 C s 97 -1.452268 4 C s 283 1.236476 11 C py 126 1.155741 5 C s 128 -1.160842 5 C py 77 1.131074 3 O dxy 252 -1.122793 10 C s 196 -1.091254 8 C py 99 -1.066554 4 C py 254 0.921940 10 C py Vector 500 Occ=0.000000D+00 E= 7.079824D+00 MO Center= -1.6D+00, 2.5D+00, -5.9D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 1.755027 8 C s 493 1.311319 18 O dxy 128 -1.183927 5 C py 464 -1.090532 17 O dxy 281 -0.997237 11 C s 499 -0.975435 18 O dxy 470 0.839842 17 O dxy 224 0.811880 9 C px 455 -0.785472 17 O s 98 0.719973 4 C px Vector 501 Occ=0.000000D+00 E= 7.143594D+00 MO Center= -7.9D-01, 2.6D+00, 3.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 2.301555 16 N s 455 -1.980997 17 O s 195 1.168710 8 C px 238 1.160581 9 C dxy 223 -0.967679 9 C s 43 0.901212 2 N s 126 0.888926 5 C s 314 0.885177 12 N s 209 0.803163 8 C dxy 474 0.798934 17 O dzz Vector 502 Occ=0.000000D+00 E= 7.185557D+00 MO Center= 1.1D+00, -6.7D-01, 4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 2.331130 12 N s 39 2.121585 2 N s 311 -1.716077 12 N px 281 -1.656598 11 C s 253 -1.602228 10 C px 169 1.579150 7 C s 43 1.456128 2 N s 41 1.391071 2 N py 314 1.352898 12 N s 99 1.339544 4 C py Vector 503 Occ=0.000000D+00 E= 7.220993D+00 MO Center= 4.4D-01, -1.8D+00, 1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 4.513603 2 N s 310 -4.046336 12 N s 97 -3.127245 4 C s 223 3.022673 9 C s 99 2.952198 4 C py 253 2.841433 10 C px 41 2.013583 2 N py 43 2.001877 2 N s 282 -1.960831 11 C px 311 1.890258 12 N px Vector 504 Occ=0.000000D+00 E= 7.231734D+00 MO Center= -7.9D-01, 2.2D+00, 2.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 3.785451 16 N s 426 3.523067 16 N s 194 -2.892507 8 C s 281 2.506219 11 C s 310 -2.432527 12 N s 397 2.409085 15 O s 428 -2.206698 16 N py 195 2.112651 8 C px 253 1.846551 10 C px 196 -1.698675 8 C py Vector 505 Occ=0.000000D+00 E= 7.360577D+00 MO Center= 7.0D-01, 1.7D+00, 6.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 7.304344 15 O s 426 -4.473540 16 N s 225 -4.040219 9 C py 252 -3.994416 10 C s 196 3.174769 8 C py 398 -2.310384 15 O px 219 -2.099078 9 C s 240 -2.083817 9 C dyy 545 -2.033950 23 H s 339 1.807102 13 O s Vector 506 Occ=0.000000D+00 E= 7.386919D+00 MO Center= 1.5D+00, 1.0D+00, 8.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.097047 15 O s 225 -4.521671 9 C py 223 4.171541 9 C s 126 3.881324 5 C s 281 3.867892 11 C s 252 -3.657092 10 C s 253 3.592798 10 C px 194 -3.072090 8 C s 196 3.053771 8 C py 314 -2.482832 12 N s Vector 507 Occ=0.000000D+00 E= 7.393065D+00 MO Center= -8.0D-01, -1.9D+00, -2.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.384232 2 N s 68 3.101053 3 O s 10 2.205229 1 O s 281 -1.875277 11 C s 339 -1.819917 13 O s 368 1.730558 14 O s 312 1.683748 12 N py 484 -1.592591 18 O s 69 1.496973 3 O px 41 1.487140 2 N py Vector 508 Occ=0.000000D+00 E= 7.399086D+00 MO Center= 5.3D-01, -2.0D-02, 4.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 3.097931 14 O s 484 -2.421509 18 O s 430 -2.155465 16 N s 10 -1.953287 1 O s 314 1.608423 12 N s 254 -1.443742 10 C py 370 1.397776 14 O py 427 -1.335678 16 N px 43 -1.306127 2 N s 312 1.293222 12 N py Vector 509 Occ=0.000000D+00 E= 7.419145D+00 MO Center= 1.3D+00, 4.8D-01, 6.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 3.815142 13 O s 312 -3.555931 12 N py 254 3.529012 10 C py 368 -2.922069 14 O s 455 -2.753444 17 O s 10 2.546169 1 O s 223 -2.322388 9 C s 225 2.182794 9 C py 196 -1.736862 8 C py 397 -1.631362 15 O s Vector 510 Occ=0.000000D+00 E= 7.444666D+00 MO Center= -3.2D-01, -1.2D+00, -2.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 4.976318 11 C s 223 -4.635128 9 C s 68 4.238148 3 O s 10 -3.777817 1 O s 98 -3.717567 4 C px 40 3.398026 2 N px 312 -2.952206 12 N py 339 2.873019 13 O s 126 -2.829873 5 C s 254 2.427655 10 C py Vector 511 Occ=0.000000D+00 E= 7.457337D+00 MO Center= -1.4D+00, 9.9D-01, -4.7D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.221325 5 C s 223 -5.016620 9 C s 455 4.473666 17 O s 484 -4.459571 18 O s 195 4.073472 8 C px 427 -3.888997 16 N px 98 3.380232 4 C px 281 -3.254274 11 C s 10 3.110804 1 O s 68 -2.752165 3 O s Vector 512 Occ=0.000000D+00 E= 7.543051D+00 MO Center= -1.3D-02, 2.6D+00, 6.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -2.888435 16 N s 194 2.832384 8 C s 484 -2.814948 18 O s 427 -2.275921 16 N px 126 2.091944 5 C s 238 1.860598 9 C dxy 196 1.828352 8 C py 223 -1.825323 9 C s 455 1.701572 17 O s 545 -1.560378 23 H s Vector 513 Occ=0.000000D+00 E= 7.570612D+00 MO Center= 9.7D-01, 2.3D+00, 8.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 224 3.227899 9 C px 195 2.682750 8 C px 399 2.405710 15 O py 401 -2.362066 15 O s 412 -2.373619 15 O dxy 545 -2.231724 23 H s 194 1.951081 8 C s 551 -1.816647 23 H px 406 1.787003 15 O dxy 223 -1.738577 9 C s Vector 514 Occ=0.000000D+00 E= 8.652805D+00 MO Center= 7.0D-01, -4.3D-01, 2.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.368876 11 C s 252 3.711216 10 C s 248 3.506629 10 C s 97 3.366616 4 C s 219 3.018742 9 C s 314 -2.747799 12 N s 281 2.304461 11 C s 223 2.276954 9 C s 93 2.225491 4 C s 169 2.155473 7 C s Vector 515 Occ=0.000000D+00 E= 8.693232D+00 MO Center= 1.6D-01, 2.4D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.157075 9 C s 194 4.000621 8 C s 223 3.381157 9 C s 97 -3.153054 4 C s 190 2.908816 8 C s 277 -2.841985 11 C s 93 -2.647894 4 C s 430 -2.307449 16 N s 43 2.288115 2 N s 236 -2.074956 9 C dzz Vector 516 Occ=0.000000D+00 E= 8.824728D+00 MO Center= 7.9D-03, 1.0D-02, -2.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 6.012183 10 C s 194 -4.023942 8 C s 165 3.795950 7 C s 97 -3.483354 4 C s 248 3.451782 10 C s 190 -3.333789 8 C s 93 -2.791354 4 C s 430 2.686328 16 N s 314 -2.572445 12 N s 43 2.482142 2 N s Vector 517 Occ=0.000000D+00 E= 8.865525D+00 MO Center= -9.0D-01, -8.7D-02, -1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.371521 7 C s 126 -6.914575 5 C s 169 5.581547 7 C s 161 4.009786 7 C s 252 -2.914873 10 C s 122 -2.581099 5 C s 130 -2.538091 5 C s 179 -2.436137 7 C dxx 182 -2.441898 7 C dyy 173 -2.401564 7 C dxx Vector 518 Occ=0.000000D+00 E= 8.903921D+00 MO Center= -1.2D+00, -2.1D-02, -1.1D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.778444 5 C s 169 4.802407 7 C s 122 3.937394 5 C s 161 3.850340 7 C s 165 3.069922 7 C s 140 -2.763214 5 C dxx 143 -2.730614 5 C dyy 145 -2.653457 5 C dzz 139 -2.559068 5 C dzz 134 -2.506319 5 C dxx Vector 519 Occ=0.000000D+00 E= 8.921399D+00 MO Center= -6.8D-02, 1.8D-01, 5.6D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 7.473516 8 C s 223 -7.011042 9 C s 97 -4.339535 4 C s 281 3.527898 11 C s 126 -2.970573 5 C s 190 2.859001 8 C s 93 -2.664727 4 C s 219 -2.583594 9 C s 252 2.578561 10 C s 277 2.184393 11 C s Vector 520 Occ=0.000000D+00 E= 9.020984D+00 MO Center= 3.3D-01, -6.0D-01, 1.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 281 -7.950805 11 C s 97 7.443838 4 C s 252 6.837157 10 C s 223 -5.370681 9 C s 126 -5.207761 5 C s 194 4.579912 8 C s 277 -3.106083 11 C s 93 2.431693 4 C s 248 2.207339 10 C s 300 1.862173 11 C dzz Vector 521 Occ=0.000000D+00 E= 1.271210D+01 MO Center= 1.4D+00, -9.2D-01, 4.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.197876 12 N s 306 5.428912 12 N s 39 -4.358097 2 N s 35 -3.895932 2 N s 318 -2.614906 12 N dxx 323 -2.617862 12 N dzz 321 -2.591194 12 N dyy 327 -2.200860 12 N dyy 329 -2.181397 12 N dzz 324 -2.146251 12 N dxx Vector 522 Occ=0.000000D+00 E= 1.272656D+01 MO Center= 1.0D-01, -1.1D+00, 8.9D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 5.570231 2 N s 35 4.809615 2 N s 310 4.497501 12 N s 306 3.860399 12 N s 426 -2.952880 16 N s 422 -2.607939 16 N s 47 -2.316941 2 N dxx 50 -2.323005 2 N dyy 52 -2.326729 2 N dzz 58 -1.968578 2 N dzz Vector 523 Occ=0.000000D+00 E= 1.275888D+01 MO Center= -1.4D+00, 1.4D+00, -8.7D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 7.631044 16 N s 422 5.987071 16 N s 39 3.389488 2 N s 434 -2.942985 16 N dxx 437 -2.951071 16 N dyy 439 -2.954857 16 N dzz 440 -2.563304 16 N dxx 445 -2.575271 16 N dzz 35 2.540768 2 N s 443 -2.532483 16 N dyy Vector 524 Occ=0.000000D+00 E= 1.779854D+01 MO Center= 1.3D+00, -8.7D-01, 5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 5.817273 12 N s 43 -4.682703 2 N s 364 3.857770 14 O s 335 3.788615 13 O s 339 3.784586 13 O s 343 -3.674849 13 O s 368 3.678885 14 O s 6 -3.142881 1 O s 64 -3.146138 3 O s 10 -3.127921 1 O s Vector 525 Occ=0.000000D+00 E= 1.782770D+01 MO Center= -3.9D-01, 2.1D+00, 3.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 6.945999 16 N s 451 4.789379 17 O s 455 4.708515 17 O s 314 -4.316248 12 N s 459 -4.159418 17 O s 480 3.889008 18 O s 484 3.761991 18 O s 488 -3.436085 18 O s 393 -2.591816 15 O s 397 -2.591583 15 O s Vector 526 Occ=0.000000D+00 E= 1.783533D+01 MO Center= -1.4D-01, -1.7D+00, 1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.485278 2 N s 314 4.414183 12 N s 10 4.243899 1 O s 6 4.217046 1 O s 64 4.181986 3 O s 68 4.093874 3 O s 14 -4.043940 1 O s 72 -3.638946 3 O s 430 2.985379 16 N s 339 2.894724 13 O s Vector 527 Occ=0.000000D+00 E= 1.790653D+01 MO Center= 1.4D-01, 2.0D+00, 5.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 397 6.543921 15 O s 393 5.772305 15 O s 430 5.203855 16 N s 488 -4.602406 18 O s 484 4.291466 18 O s 480 3.996244 18 O s 223 3.790105 9 C s 314 2.846505 12 N s 252 -2.697603 10 C s 405 -2.625098 15 O dxx Vector 528 Occ=0.000000D+00 E= 1.801234D+01 MO Center= 1.9D+00, -9.3D-01, 6.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 6.560782 13 O s 372 -6.451468 14 O s 316 -5.388995 12 N py 368 5.051975 14 O s 339 -5.023402 13 O s 14 -4.495945 1 O s 335 -4.382846 13 O s 364 4.341247 14 O s 72 3.611428 3 O s 10 3.406971 1 O s Vector 529 Occ=0.000000D+00 E= 1.802556D+01 MO Center= -2.9D-01, -2.0D+00, -6.9D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -6.880188 3 O s 14 6.761066 1 O s 68 5.261391 3 O s 10 -5.133562 1 O s 44 -4.843510 2 N px 64 4.317581 3 O s 343 4.318430 13 O s 6 -4.237866 1 O s 372 -4.197920 14 O s 316 -3.880212 12 N py Vector 530 Occ=0.000000D+00 E= 1.806022D+01 MO Center= -1.3D+00, 2.4D+00, 1.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 8.153436 17 O s 488 -6.835312 18 O s 455 -6.296045 17 O s 484 5.426362 18 O s 451 -4.964013 17 O s 431 -4.327378 16 N px 480 4.335352 18 O s 432 -3.710300 16 N py 397 -2.806655 15 O s 433 -2.625313 16 N pz Vector 531 Occ=0.000000D+00 E= 3.544265D+01 MO Center= -1.1D+00, -7.1D-02, -2.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 8.646745 7 C s 169 5.759368 7 C s 161 5.272975 7 C s 157 -4.286705 7 C s 126 3.339548 5 C s 184 -2.942466 7 C dzz 182 -2.838650 7 C dyy 133 2.756155 5 C pz 179 -2.756217 7 C dxx 178 -2.650337 7 C dzz Vector 532 Occ=0.000000D+00 E= 3.558203D+01 MO Center= 3.8D-01, -3.5D-01, 1.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 277 4.463844 11 C s 194 4.162890 8 C s 97 4.045810 4 C s 252 3.850359 10 C s 126 3.712934 5 C s 169 3.283121 7 C s 219 3.038821 9 C s 273 -2.678343 11 C s 281 2.603536 11 C s 314 -2.195460 12 N s Vector 533 Occ=0.000000D+00 E= 3.603802D+01 MO Center= 3.9D-01, -2.4D-02, 2.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 4.177370 9 C s 277 -3.969100 11 C s 223 3.279375 9 C s 281 -3.260624 11 C s 215 -2.878965 9 C s 194 2.860141 8 C s 273 2.732254 11 C s 97 -2.413521 4 C s 190 2.219531 8 C s 237 -2.099592 9 C dxx Vector 534 Occ=0.000000D+00 E= 3.613492D+01 MO Center= 6.3D-03, 3.0D-01, -8.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 7.011939 10 C s 194 -6.055911 8 C s 126 4.088455 5 C s 165 -3.886869 7 C s 281 -3.480730 11 C s 190 -3.194501 8 C s 248 3.158178 10 C s 314 -3.126804 12 N s 186 2.817442 8 C s 244 -2.788753 10 C s Vector 535 Occ=0.000000D+00 E= 3.623126D+01 MO Center= -1.3D-01, -4.0D-01, -4.8D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 8.129214 4 C s 223 5.302331 9 C s 194 -4.841388 8 C s 252 -3.946785 10 C s 93 3.722892 4 C s 281 -3.296256 11 C s 89 -3.254953 4 C s 43 -3.057008 2 N s 114 -2.837000 4 C dyy 116 -2.344015 4 C dzz Vector 536 Occ=0.000000D+00 E= 3.657681D+01 MO Center= -1.8D-01, -1.0D-01, -2.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.246350 5 C s 252 -5.042610 10 C s 122 4.347285 5 C s 223 4.146747 9 C s 281 3.903352 11 C s 248 -3.768097 10 C s 165 -3.446990 7 C s 97 -3.429361 4 C s 118 -3.370259 5 C s 194 -3.283778 8 C s Vector 537 Occ=0.000000D+00 E= 3.673154D+01 MO Center= -2.7D-01, -7.1D-02, -1.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.529051 5 C s 97 4.019177 4 C s 194 3.791529 8 C s 165 -3.495018 7 C s 93 3.120221 4 C s 223 -3.104618 9 C s 190 2.982682 8 C s 281 -2.987442 11 C s 219 -2.790236 9 C s 43 -2.569684 2 N s Vector 538 Occ=0.000000D+00 E= 5.094385D+01 MO Center= 1.4D-01, -1.4D+00, 6.7D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.547386 2 N s 310 -4.934039 12 N s 35 4.117343 2 N s 31 -3.441692 2 N s 306 -3.151359 12 N s 302 2.613194 12 N s 426 -2.169257 16 N s 58 -2.156481 2 N dzz 56 -2.127429 2 N dyy 53 -2.104789 2 N dxx Vector 539 Occ=0.000000D+00 E= 5.100795D+01 MO Center= 6.0D-01, 6.7D-01, 4.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 6.163568 12 N s 426 -5.860653 16 N s 306 3.740582 12 N s 422 -3.429746 16 N s 302 -3.143374 12 N s 418 2.952747 16 N s 39 2.472788 2 N s 329 -1.997707 12 N dzz 324 -1.972650 12 N dxx 327 -1.919893 12 N dyy Vector 540 Occ=0.000000D+00 E= 5.127788D+01 MO Center= -6.3D-01, 1.9D-01, 2.4D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 426 6.900962 16 N s 39 5.722102 2 N s 310 3.681591 12 N s 422 3.644619 16 N s 418 -3.178687 16 N s 35 2.991041 2 N s 31 -2.605645 2 N s 306 2.304349 12 N s 440 -2.113033 16 N dxx 445 -2.119245 16 N dzz Vector 541 Occ=0.000000D+00 E= 6.759051D+01 MO Center= 1.3D+00, -1.4D+00, 4.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 314 7.067241 12 N s 43 -5.998065 2 N s 368 4.100111 14 O s 343 -4.035587 13 O s 339 3.765255 13 O s 10 -3.506962 1 O s 372 -3.474283 14 O s 68 -3.238380 3 O s 72 3.251891 3 O s 257 -3.177774 10 C px Vector 542 Occ=0.000000D+00 E= 6.771758D+01 MO Center= -3.6D-02, 5.8D-01, 2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 -5.877574 16 N s 314 5.775410 12 N s 43 4.627195 2 N s 455 -3.684339 17 O s 459 3.560043 17 O s 343 -3.109403 13 O s 339 3.051767 13 O s 68 3.001041 3 O s 484 -2.966022 18 O s 488 2.824572 18 O s Vector 543 Occ=0.000000D+00 E= 6.777406D+01 MO Center= -6.0D-01, 2.7D-01, 1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 430 7.152527 16 N s 43 6.507505 2 N s 459 -3.944780 17 O s 455 3.918807 17 O s 314 3.761039 12 N s 14 -3.572232 1 O s 10 3.460370 1 O s 484 3.153280 18 O s 488 -3.066903 18 O s 68 2.770855 3 O s Vector 544 Occ=0.000000D+00 E= 6.811710D+01 MO Center= -2.8D-01, 2.1D+00, 3.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 -6.622140 18 O s 397 6.407760 15 O s 484 5.325250 18 O s 430 4.601638 16 N s 223 4.408277 9 C s 393 3.714162 15 O s 389 -3.280038 15 O s 431 -3.197403 16 N px 480 3.149513 18 O s 252 -2.985244 10 C s Vector 545 Occ=0.000000D+00 E= 6.835429D+01 MO Center= 2.0D+00, -7.8D-01, 6.9D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 343 7.600888 13 O s 372 -7.501354 14 O s 316 -6.392223 12 N py 368 5.350998 14 O s 339 -5.312547 13 O s 14 -4.801932 1 O s 72 3.684825 3 O s 10 3.337608 1 O s 335 -3.087203 13 O s 364 3.060009 14 O s Vector 546 Occ=0.000000D+00 E= 6.842832D+01 MO Center= -3.5D-01, -2.3D+00, -1.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -8.129383 3 O s 14 7.983048 1 O s 44 -5.783049 2 N px 68 5.745121 3 O s 10 -5.527632 1 O s 343 4.738018 13 O s 372 -4.631528 14 O s 316 -4.322453 12 N py 339 -3.207661 13 O s 64 3.125310 3 O s Vector 547 Occ=0.000000D+00 E= 6.867161D+01 MO Center= -8.3D-01, 2.5D+00, 3.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 459 9.127022 17 O s 488 -6.654910 18 O s 455 -6.596299 17 O s 484 4.773991 18 O s 397 -4.677497 15 O s 431 -4.498876 16 N px 432 -4.225297 16 N py 451 -3.376876 17 O s 447 3.020403 17 O s 433 -2.819324 16 N pz center of mass -------------- x = 0.04585381 y = 0.00854256 z = 0.05183695 moments of inertia (a.u.) ------------------ 4059.994095006438 5.762147392661 -1056.564126238725 5.762147392661 3651.601669569526 -338.809698176932 -1056.564126238725 -338.809698176932 6385.370350909824 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -63.000000 -63.000000 125.000000 1 1 0 0 -0.382122 -0.961698 -0.961698 1.541275 1 0 1 0 0.302556 -0.588318 -0.588318 1.479191 1 0 0 1 -0.847575 -0.257659 -0.257659 -0.332257 2 2 0 0 -112.734065 -815.284850 -815.284850 1517.835635 2 1 1 0 0.761948 2.839275 2.839275 -4.916602 2 1 0 1 -11.835725 -280.590755 -280.590755 549.345785 2 0 2 0 -111.883806 -918.681162 -918.681162 1725.478518 2 0 1 1 -2.740810 -87.507875 -87.507875 172.274939 2 0 0 2 -74.773455 -223.161614 -223.161614 371.549773 Task times cpu: 910.1s wall: 912.3s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-126566.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 63 is plotted max element 0.18730030839072709 Task times cpu: 2.0s wall: 2.1s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-126566.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 64 is plotted max element 0.24773378780812685 Task times cpu: 2.0s wall: 2.1s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 2.17e+04 2.17e+04 2.13e+07 3.73e+05 2.53e+06 0 0 2.55e+05 number of processes/call 1.26e+00 5.04e+00 1.03e+00 0.00e+00 0.00e+00 bytes total: 1.86e+11 8.98e+09 1.60e+10 0.00e+00 0.00e+00 2.04e+06 bytes remote: 1.61e+11 7.58e+09 3.65e+09 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 8445336 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 24 57 current total bytes 0 0 maximum total bytes 178024 59170488 maximum total K-bytes 179 59171 maximum total M-bytes 1 60 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 106997.3s wall: 107257.8s # MYMACHINENAME: Eric Bylaska - arrow4.emsl.pnl.gov :MYMACHINENAME